diff --git a/data/DAVIS/davis_cluster_id50_cluster.tsv b/data/DAVIS/davis_cluster_id50_cluster.tsv
deleted file mode 100644
index cc80ace55f095622e6b6ccd61a6ef1bcbd1de032..0000000000000000000000000000000000000000
--- a/data/DAVIS/davis_cluster_id50_cluster.tsv
+++ /dev/null
@@ -1,226 +0,0 @@
-GRK4	GRK4
-GSK3B	GSK3B
-HCK	HCK
-HCK	LCK
-HIPK2	HIPK2
-HPK1	HPK1
-IKK-alpha	IKK-alpha
-IKK-beta	IKK-beta
-INSR	INSR
-INSR	IGF1R
-IRAK1	IRAK1
-IRAK3	IRAK3
-IRAK4	IRAK4
-ITK	ITK
-JAK1(JH2domain-pseudokinase)	JAK1(JH2domain-pseudokinase)
-JAK2(JH1domain-catalytic)	JAK2(JH1domain-catalytic)
-JAK2(JH1domain-catalytic)	JAK3(JH1domain-catalytic)
-JNK3	JNK3
-JNK3	JNK1
-JNK3	JNK2
-KIT(V559D-V654A)	KIT(V559D-V654A)
-LIMK1	LIMK1
-LIMK2	LIMK2
-LKB1	LKB1
-LOK	LOK
-MAP4K3	MAP4K3
-MAPKAPK2	MAPKAPK2
-MARK1	MARK1
-MARK1	MARK2
-MARK1	MARK3
-MARK1	MARK4
-MEK2	MEK2
-MEK2	MEK1
-MEK4	MEK4
-MEK4	MEK6
-MELK	MELK
-MERTK	MERTK
-MET(Y1235D)	MET(Y1235D)
-MKK7	MKK7
-MKNK1	MKNK1
-MKNK2	MKNK2
-MLK1	MLK1
-MRCKB	MRCKB
-MST1R	MST1R
-MST2	MST2
-MST2	MST1
-MST3	MST3
-MST3	MST4
-MST3	YSK1
-MYLK4	MYLK4
-NDR1	NDR1
-NEK1	NEK1
-NEK2	NEK2
-NEK7	NEK7
-OSR1	OSR1
-PAK3	PAK3
-PAK3	PAK1
-PAK4	PAK4
-PAK6	PAK6
-PAK7	PAK7
-PDGFRA	PDGFRA
-PDPK1	PDPK1
-PHKG2	PHKG2
-PIM1	PIM1
-PIM2	PIM2
-PKAC-alpha	PKAC-alpha
-PKMYT1	PKMYT1
-PKN2	PKN2
-PKN2	PKN1
-PLK1	PLK1
-PLK2	PLK2
-PLK2	PLK3
-PLK4	PLK4
-PRKCH	PRKCH
-PRKCI	PRKCI
-PRKCQ	PRKCQ
-PRKG1	PRKG1
-PRKR	PRKR
-PRP4	PRP4
-PYK2	PYK2
-RET(V804M)	RET(V804M)
-RIPK1	RIPK1
-RIPK2	RIPK2
-ROCK1	ROCK1
-ROCK2	ROCK2
-ROS1	ROS1
-RPS6KA5(KinDom.2-C-terminal)	RPS6KA5(KinDom.2-C-terminal)
-RSK2(KinDom.1-N-terminal)	RSK2(KinDom.1-N-terminal)
-RSK2(KinDom.1-N-terminal)	RSK3(KinDom.2-C-terminal)
-S6K1	S6K1
-SLK	SLK
-SNRK	SNRK
-SRC	SRC
-SRPK2	SRPK2
-SRPK2	SRPK1
-STK16	STK16
-SYK	SYK
-SYK	ZAP70
-TAK1	TAK1
-TAOK3	TAOK3
-TBK1	TBK1
-AAK1	AAK1
-ABL1p	ABL1p
-ABL1p	ABL2
-ACVR1	ACVR1
-ACVR1	ACVRL1
-ACVR1	BMPR1B
-ACVR2A	ACVR2A
-ACVR2A	ACVR2B
-AKT2	AKT2
-AKT2	AKT1
-ALK	ALK
-AMPK-alpha1	AMPK-alpha1
-AMPK-alpha1	AMPK-alpha2
-ASK1	ASK1
-AURKA	AURKA
-AURKA	AURKB
-AURKA	AURKC
-AXL	AXL
-BIKE	BIKE
-BMPR2	BMPR2
-BMX	BMX
-BRAF(V600E)	BRAF(V600E)
-BRAF(V600E)	RAF1
-BRK	BRK
-CAMK1D	CAMK1D
-CAMK1D	CAMK1
-CAMK1G	CAMK1G
-CAMK2B	CAMK2B
-CAMK2B	CAMK2A
-CAMK2B	CAMK2D
-CAMK2B	CAMK2G
-CAMK4	CAMK4
-CAMKK1	CAMKK1
-CAMKK2	CAMKK2
-CASK	CASK
-CDC2L5	CDC2L5
-CDK2	CDK2
-CDK2	CDK5
-CDK4-cyclinD3	CDK4-cyclinD3
-CDK7	CDK7
-CDK8	CDK8
-CDK9	CDK9
-CDKL1	CDKL1
-CDKL2	CDKL2
-CDKL3	CDKL3
-CDKL5	CDKL5
-CHEK1	CHEK1
-CHEK2	CHEK2
-CLK3	CLK3
-CLK3	CLK2
-CLK3	CLK1
-CLK3	CLK4
-CSF1R	CSF1R
-CSK	CSK
-CSNK1E	CSNK1E
-CSNK1E	CSNK1A1
-CSNK1E	CSNK1D
-CSNK1G3	CSNK1G3
-CSNK1G3	CSNK1G2
-CSNK1G3	CSNK1G1
-CSNK2A1	CSNK2A1
-CSNK2A1	CSNK2A2
-DAPK1	DAPK1
-DAPK1	DAPK2
-DAPK1	DAPK3
-DCAMKL1	DCAMKL1
-DDR1	DDR1
-DDR1	DDR2
-DLK	DLK
-DMPK	DMPK
-DRAK2	DRAK2
-DYRK1A	DYRK1A
-DYRK2	DYRK2
-EGFR(T790M)	EGFR(T790M)
-EPHA5	EPHA5
-EPHA5	EPHA2
-EPHA5	EPHA3
-EPHA5	EPHA8
-EPHA7	EPHA7
-EPHA7	EPHB2
-EPHB3	EPHB3
-EPHB3	EPHB1
-ERBB2	ERBB2
-ERBB3	ERBB3
-ERBB4	ERBB4
-ERK1	ERK1
-ERK1	ERK2
-ERK3	ERK3
-ERK5	ERK5
-ERN1	ERN1
-FAK	FAK
-FES	FES
-FGFR1	FGFR1
-FGFR1	FGFR3(G697C)
-FGFR1	FGFR2
-FGFR1	FGFR4
-FLT1	FLT1
-FLT3(R834Q)	FLT3(R834Q)
-FYN	FYN
-GAK	GAK
-GCN2(KinDom2S808G)	GCN2(KinDom2S808G)
-TGFBR1	TGFBR1
-TGFBR2	TGFBR2
-TIE2	TIE2
-TLK2	TLK2
-TNIK	TNIK
-TNK2	TNK2
-TNNI3K	TNNI3K
-TRKB	TRKB
-TRKC	TRKC
-TTK	TTK
-TYK2(JH2domain-pseudokinase)	TYK2(JH2domain-pseudokinase)
-ULK1	ULK1
-ULK2	ULK2
-ULK3	ULK3
-VEGFR2	VEGFR2
-VRK2	VRK2
-WEE1	WEE1
-WEE2	WEE2
-YANK1	YANK1
-ZAK	ZAK
-p38-gamma	p38-gamma
-p38-gamma	p38-alpha
-p38-gamma	p38-beta
-p38-gamma	p38-delta
diff --git a/data/DAVIS/davis_data.tsv b/data/DAVIS/davis_data.tsv
deleted file mode 100644
index be47acc9c5859c8121f8657bd2074d099a3a9ffb..0000000000000000000000000000000000000000
--- a/data/DAVIS/davis_data.tsv
+++ /dev/null
@@ -1,14465 +0,0 @@
-drug	protein	Kd	y
-5291	AAK1	10000	5
-5291	ABL1p	10000	5
-5291	ABL2	10	7.99568
-5291	ACVR1	10000	5
-5291	ACVR2A	10000	5
-5291	ACVR2B	10000	5
-5291	ACVRL1	10000	5
-5291	AKT1	10000	5
-5291	AKT2	10000	5
-5291	ALK	10000	5
-5291	AMPK-alpha1	10000	5
-5291	AMPK-alpha2	10000	5
-5291	ASK1	10000	5
-5291	AURKA	10000	5
-5291	AURKB	10000	5
-5291	AURKC	10000	5
-5291	AXL	10000	5
-5291	BIKE	10000	5
-5291	BMPR1B	10000	5
-5291	BMPR2	10000	5
-5291	BMX	10000	5
-5291	BRAF(V600E)	10000	5
-5291	BRK	10000	5
-5291	CAMK1	10000	5
-5291	CAMK1D	10000	5
-5291	CAMK1G	10000	5
-5291	CAMK2A	10000	5
-5291	CAMK2B	10000	5
-5291	CAMK2D	10000	5
-5291	CAMK2G	10000	5
-5291	CAMK4	10000	5
-5291	CAMKK1	10000	5
-5291	CAMKK2	10000	5
-5291	CASK	10000	5
-5291	CDC2L5	10000	5
-5291	CDK2	10000	5
-5291	CDK4-cyclinD3	10000	5
-5291	CDK5	10000	5
-5291	CDK7	10000	5
-5291	CDK8	10000	5
-5291	CDK9	10000	5
-5291	CDKL1	10000	5
-5291	CDKL2	10000	5
-5291	CDKL3	10000	5
-5291	CDKL5	10000	5
-5291	CHEK1	10000	5
-5291	CHEK2	10000	5
-5291	CLK1	4500	5.34678
-5291	CLK2	10000	5
-5291	CLK3	10000	5
-5291	CLK4	2100	5.67776
-5291	CSF1R	11	7.95468
-5291	CSK	10000	5
-5291	CSNK1A1	10000	5
-5291	CSNK1D	10000	5
-5291	CSNK1E	10000	5
-5291	CSNK1G1	10000	5
-5291	CSNK1G2	10000	5
-5291	CSNK1G3	10000	5
-5291	CSNK2A1	10000	5
-5291	CSNK2A2	10000	5
-5291	DAPK1	10000	5
-5291	DAPK2	10000	5
-5291	DAPK3	10000	5
-5291	DCAMKL1	10000	5
-5291	DDR1	0.7	9.09691
-5291	DDR2	15	7.82102
-5291	DLK	10000	5
-5291	DMPK	10000	5
-5291	DRAK2	10000	5
-5291	DYRK1A	10000	5
-5291	DYRK2	10000	5
-5291	EGFR(T790M)	10000	5
-5291	EPHA2	10000	5
-5291	EPHA3	10000	5
-5291	EPHA5	10000	5
-5291	EPHA7	10000	5
-5291	EPHA8	1400	5.85384
-5291	EPHB1	10000	5
-5291	EPHB2	10000	5
-5291	EPHB3	10000	5
-5291	ERBB2	10000	5
-5291	ERBB3	10000	5
-5291	ERBB4	10000	5
-5291	ERK1	10000	5
-5291	ERK2	10000	5
-5291	ERK3	10000	5
-5291	ERK5	10000	5
-5291	ERN1	10000	5
-5291	FAK	10000	5
-5291	FES	10000	5
-5291	FGFR1	10000	5
-5291	FGFR2	10000	5
-5291	FGFR3(G697C)	10000	5
-5291	FGFR4	10000	5
-5291	FLT1	10000	5
-5291	FLT3(R834Q)	10000	5
-5291	FYN	3100	5.50862
-5291	GAK	1000	5.99996
-5291	GCN2(KinDom2S808G)	10000	5
-5291	GRK4	10000	5
-5291	GSK3B	10000	5
-5291	HCK	10000	5
-5291	HIPK2	10000	5
-5291	HPK1	10000	5
-5291	IGF1R	10000	5
-5291	IKK-alpha	10000	5
-5291	IKK-beta	10000	5
-5291	INSR	10000	5
-5291	IRAK1	1200	5.92078
-5291	IRAK3	10000	5
-5291	IRAK4	10000	5
-5291	ITK	10000	5
-5291	JAK1(JH2domain-pseudokinase)	10000	5
-5291	JAK2(JH1domain-catalytic)	10000	5
-5291	JAK3(JH1domain-catalytic)	10000	5
-5291	JNK1	5000	5.30102
-5291	JNK2	10000	5
-5291	JNK3	3100	5.50862
-5291	KIT(V559D-V654A)	2500	5.60204
-5291	LCK	40	7.39686
-5291	LIMK1	10000	5
-5291	LIMK2	10000	5
-5291	LKB1	10000	5
-5291	LOK	10000	5
-5291	MAP4K3	10000	5
-5291	MAPKAPK2	10000	5
-5291	MARK1	10000	5
-5291	MARK2	10000	5
-5291	MARK3	10000	5
-5291	MARK4	10000	5
-5291	MEK1	10000	5
-5291	MEK2	10000	5
-5291	MEK4	10000	5
-5291	MEK6	10000	5
-5291	MELK	1900	5.72122
-5291	MERTK	10000	5
-5291	MET(Y1235D)	10000	5
-5291	MKK7	10000	5
-5291	MKNK1	10000	5
-5291	MKNK2	10000	5
-5291	MLK1	10000	5
-5291	MRCKB	10000	5
-5291	MST1	10000	5
-5291	MST1R	10000	5
-5291	MST2	10000	5
-5291	MST3	10000	5
-5291	MST4	10000	5
-5291	MYLK4	10000	5
-5291	NDR1	10000	5
-5291	NEK1	10000	5
-5291	NEK2	10000	5
-5291	NEK7	10000	5
-5291	OSR1	10000	5
-5291	PAK1	10000	5
-5291	PAK3	10000	5
-5291	PAK4	10000	5
-5291	PAK6	10000	5
-5291	PAK7	10000	5
-5291	PDGFRA	31	7.50724
-5291	PDPK1	10000	5
-5291	PHKG2	10000	5
-5291	PIM1	10000	5
-5291	PIM2	10000	5
-5291	PKAC-alpha	10000	5
-5291	PKMYT1	10000	5
-5291	PKN1	10000	5
-5291	PKN2	10000	5
-5291	PLK1	10000	5
-5291	PLK2	10000	5
-5291	PLK3	10000	5
-5291	PLK4	7800	5.1079
-5291	PRKCH	10000	5
-5291	PRKCI	10000	5
-5291	PRKCQ	10000	5
-5291	PRKG1	10000	5
-5291	PRKR	10000	5
-5291	PRP4	10000	5
-5291	PYK2	10000	5
-5291	RAF1	1700	5.76953
-5291	RET(V804M)	10000	5
-5291	RIPK1	10000	5
-5291	RIPK2	10000	5
-5291	ROCK1	10000	5
-5291	ROCK2	10000	5
-5291	ROS1	10000	5
-5291	RPS6KA5(KinDom.2-C-terminal)	10000	5
-5291	RSK2(KinDom.1-N-terminal)	10000	5
-5291	RSK3(KinDom.2-C-terminal)	10000	5
-5291	S6K1	10000	5
-5291	SLK	10000	5
-5291	SNRK	10000	5
-5291	SRC	10000	5
-5291	SRPK1	10000	5
-5291	SRPK2	10000	5
-5291	STK16	10000	5
-5291	SYK	10000	5
-5291	TAK1	10000	5
-5291	TAOK3	10000	5
-5291	TBK1	10000	5
-5291	TGFBR1	10000	5
-5291	TGFBR2	10000	5
-5291	TIE2	10000	5
-5291	TLK2	10000	5
-5291	TNIK	10000	5
-5291	TNK2	10000	5
-5291	TNNI3K	4300	5.36652
-5291	TRKB	10000	5
-5291	TRKC	10000	5
-5291	TTK	10000	5
-5291	TYK2(JH2domain-pseudokinase)	10000	5
-5291	ULK1	10000	5
-5291	ULK2	10000	5
-5291	ULK3	10000	5
-5291	VEGFR2	10000	5
-5291	VRK2	10000	5
-5291	WEE1	10000	5
-5291	WEE2	10000	5
-5291	YANK1	10000	5
-5291	YSK1	10000	5
-5291	ZAK	2600	5.58501
-5291	ZAP70	10000	5
-5291	p38-alpha	10000	5
-5291	p38-beta	10000	5
-5291	p38-delta	10000	5
-5291	p38-gamma	10000	5
-44259	AAK1	1.2	8.88606
-44259	ABL1p	550	6.25956
-44259	ABL2	110	6.95821
-44259	ACVR1	470	6.32781
-44259	ACVR2A	8900	5.05061
-44259	ACVR2B	4600	5.33723
-44259	ACVRL1	10000	5
-44259	AKT1	20	7.6968
-44259	AKT2	44	7.35556
-44259	ALK	32	7.49349
-44259	AMPK-alpha1	3.7	8.42022
-44259	AMPK-alpha2	12	7.91721
-44259	ASK1	110	6.95821
-44259	AURKA	17	7.767
-44259	AURKB	19	7.71897
-44259	AURKC	23	7.63639
-44259	AXL	6.8	8.16115
-44259	BIKE	5.6	8.24413
-44259	BMPR1B	170	6.7693
-44259	BMPR2	2300	5.63825
-44259	BMX	170	6.7693
-44259	BRAF(V600E)	10000	5
-44259	BRK	2300	5.63825
-44259	CAMK1	27	7.56703
-44259	CAMK1D	1.1	8.92082
-44259	CAMK1G	23	7.63639
-44259	CAMK2A	0.16	9.58503
-44259	CAMK2B	1.3	8.85387
-44259	CAMK2D	0.32	9.37675
-44259	CAMK2G	0.55	9.18709
-44259	CAMK4	41	7.38616
-44259	CAMKK1	0.039	9.85699
-44259	CAMKK2	0.16	9.58503
-44259	CASK	19	7.71897
-44259	CDC2L5	70	7.15428
-44259	CDK2	7	8.14874
-44259	CDK4-cyclinD3	50	7.30016
-44259	CDK5	84	7.0752
-44259	CDK7	45	7.34582
-44259	CDK8	510	6.29234
-44259	CDK9	100	6.99957
-44259	CDKL1	330	6.48135
-44259	CDKL2	510	6.29234
-44259	CDKL3	5100	5.29242
-44259	CDKL5	340	6.46839
-44259	CHEK1	3.2	8.48149
-44259	CHEK2	74	7.13018
-44259	CLK1	32	7.49349
-44259	CLK2	8.2	8.08092
-44259	CLK3	910	6.04091
-44259	CLK4	9.6	8.01323
-44259	CSF1R	12	7.91721
-44259	CSK	330	6.48135
-44259	CSNK1A1	970	6.01318
-44259	CSNK1D	2400	5.61977
-44259	CSNK1E	73	7.13608
-44259	CSNK1G1	3500	5.45592
-44259	CSNK1G2	780	6.10785
-44259	CSNK1G3	10000	5
-44259	CSNK2A1	940	6.02683
-44259	CSNK2A2	230	6.63808
-44259	DAPK1	1.4	8.82391
-44259	DAPK2	1.6	8.76955
-44259	DAPK3	1	8.95861
-44259	DCAMKL1	110	6.95821
-44259	DDR1	19	7.71897
-44259	DDR2	42	7.37572
-44259	DLK	1500	5.82388
-44259	DMPK	3.5	8.4437
-44259	DRAK2	21	7.67572
-44259	DYRK1A	4	8.38722
-44259	DYRK2	250	6.60189
-44259	EGFR(T790M)	1100	5.95857
-44259	EPHA2	1200	5.92078
-44259	EPHA3	27	7.56703
-44259	EPHA5	95	7.02182
-44259	EPHA7	630	6.20059
-44259	EPHA8	190	6.72102
-44259	EPHB1	240	6.61961
-44259	EPHB2	2100	5.67776
-44259	EPHB3	10000	5
-44259	ERBB2	190	6.72102
-44259	ERBB3	10000	5
-44259	ERBB4	770	6.11345
-44259	ERK1	8400	5.07572
-44259	ERK2	7300	5.13667
-44259	ERK3	3100	5.50862
-44259	ERK5	1600	5.79585
-44259	ERN1	21	7.67572
-44259	FAK	64	7.19314
-44259	FES	23	7.63639
-44259	FGFR1	90	7.04528
-44259	FGFR2	100	6.99957
-44259	FGFR3(G697C)	310	6.5085
-44259	FGFR4	250	6.60189
-44259	FLT1	150	6.82362
-44259	FLT3(R834Q)	3.3	8.46852
-44259	FYN	33	7.48017
-44259	GAK	17	7.767
-44259	GCN2(KinDom2S808G)	16	7.79317
-44259	GRK4	37	7.43063
-44259	GSK3B	69	7.16052
-44259	HCK	20	7.6968
-44259	HIPK2	190	6.72102
-44259	HPK1	4.3	8.35655
-44259	IGF1R	210	6.67757
-44259	IKK-alpha	5.8	8.22915
-44259	IKK-beta	31	7.50724
-44259	INSR	110	6.95821
-44259	IRAK1	40	7.39686
-44259	IRAK3	13	7.88273
-44259	IRAK4	1.7	8.74473
-44259	ITK	19	7.71897
-44259	JAK1(JH2domain-pseudokinase)	10000	5
-44259	JAK2(JH1domain-catalytic)	9.8	8.00436
-44259	JAK3(JH1domain-catalytic)	12	7.91721
-44259	JNK1	220	6.65738
-44259	JNK2	910	6.04091
-44259	JNK3	110	6.95821
-44259	KIT(V559D-V654A)	38	7.41908
-44259	LCK	30	7.52143
-44259	LIMK1	480	6.31867
-44259	LIMK2	9200	5.03621
-44259	LKB1	61	7.21396
-44259	LOK	0.037	9.86328
-44259	MAP4K3	8.2	8.08092
-44259	MAPKAPK2	880	6.05547
-44259	MARK1	4	8.38722
-44259	MARK2	0.7	9.09691
-44259	MARK3	3	8.50864
-44259	MARK4	5.4	8.25964
-44259	MEK1	21	7.67572
-44259	MEK2	28	7.55129
-44259	MEK4	70	7.15428
-44259	MEK6	3.4	8.45593
-44259	MELK	33	7.48017
-44259	MERTK	6.4	8.18709
-44259	MET(Y1235D)	190	6.72102
-44259	MKK7	30	7.52143
-44259	MKNK1	170	6.7693
-44259	MKNK2	17	7.767
-44259	MLK1	10	7.99568
-44259	MRCKB	42	7.37572
-44259	MST1	0.19	9.5376
-44259	MST1R	400	6.39783
-44259	MST2	0.18	9.55284
-44259	MST3	120	6.92046
-44259	MST4	140	6.85356
-44259	MYLK4	470	6.32781
-44259	NDR1	56	7.25104
-44259	NEK1	860	6.06545
-44259	NEK2	750	6.12488
-44259	NEK7	4500	5.34678
-44259	OSR1	440	6.35645
-44259	PAK1	0.57	9.17393
-44259	PAK3	7.1	8.14267
-44259	PAK4	6.3	8.19382
-44259	PAK6	0.57	9.17393
-44259	PAK7	1.2	8.88606
-44259	PDGFRA	10	7.99568
-44259	PDPK1	1.7	8.74473
-44259	PHKG2	0.14	9.61979
-44259	PIM1	3.2	8.48149
-44259	PIM2	1.9	8.69897
-44259	PKAC-alpha	19	7.71897
-44259	PKMYT1	10000	5
-44259	PKN1	1.3	8.85387
-44259	PKN2	2.5	8.58503
-44259	PLK1	190	6.72102
-44259	PLK2	200	6.69875
-44259	PLK3	910	6.04091
-44259	PLK4	0.77	9.06048
-44259	PRKCH	4.8	8.3098
-44259	PRKCI	26	7.58336
-44259	PRKCQ	8.5	8.0655
-44259	PRKG1	32	7.49349
-44259	PRKR	360	6.44358
-44259	PRP4	220	6.65738
-44259	PYK2	3.5	8.4437
-44259	RAF1	10000	5
-44259	RET(V804M)	28	7.55129
-44259	RIPK1	10000	5
-44259	RIPK2	5200	5.28399
-44259	ROCK1	0.28	9.42022
-44259	ROCK2	0.24	9.46852
-44259	ROS1	30	7.52143
-44259	RPS6KA5(KinDom.2-C-terminal)	890	6.05056
-44259	RSK2(KinDom.1-N-terminal)	69	7.16052
-44259	RSK3(KinDom.2-C-terminal)	190	6.72102
-44259	S6K1	1.3	8.85387
-44259	SLK	0.024	9.90658
-44259	SNRK	90	7.04528
-44259	SRC	86	7.065
-44259	SRPK1	5.5	8.25181
-44259	SRPK2	67	7.17328
-44259	STK16	270	6.56848
-44259	SYK	14	7.85078
-44259	TAK1	67	7.17328
-44259	TAOK3	0.22	9.49485
-44259	TBK1	0.89	9.00436
-44259	TGFBR1	2000	5.69895
-44259	TGFBR2	10000	5
-44259	TIE2	140	6.85356
-44259	TLK2	16	7.79317
-44259	TNIK	4.7	8.31876
-44259	TNK2	16	7.79317
-44259	TNNI3K	1000	5.99996
-44259	TRKB	3.8	8.40894
-44259	TRKC	17	7.767
-44259	TTK	61	7.21396
-44259	TYK2(JH2domain-pseudokinase)	3100	5.50862
-44259	ULK1	9.9	8
-44259	ULK2	0.79	9.05061
-44259	ULK3	1.2	8.88606
-44259	VEGFR2	220	6.65738
-44259	VRK2	10000	5
-44259	WEE1	1600	5.79585
-44259	WEE2	10000	5
-44259	YANK1	13	7.88273
-44259	YSK1	110	6.95821
-44259	ZAK	10000	5
-44259	ZAP70	44	7.35556
-44259	p38-alpha	10000	5
-44259	p38-beta	10000	5
-44259	p38-delta	240	6.61961
-44259	p38-gamma	42	7.37572
-123631	AAK1	10000	5
-123631	ABL1p	10000	5
-123631	ABL2	1600	5.79585
-123631	ACVR1	10000	5
-123631	ACVR2A	10000	5
-123631	ACVR2B	10000	5
-123631	ACVRL1	10000	5
-123631	AKT1	10000	5
-123631	AKT2	10000	5
-123631	ALK	10000	5
-123631	AMPK-alpha1	10000	5
-123631	AMPK-alpha2	10000	5
-123631	ASK1	10000	5
-123631	AURKA	10000	5
-123631	AURKB	10000	5
-123631	AURKC	10000	5
-123631	AXL	1800	5.7447
-123631	BIKE	10000	5
-123631	BMPR1B	10000	5
-123631	BMPR2	10000	5
-123631	BMX	10000	5
-123631	BRAF(V600E)	10000	5
-123631	BRK	10000	5
-123631	CAMK1	10000	5
-123631	CAMK1D	10000	5
-123631	CAMK1G	10000	5
-123631	CAMK2A	10000	5
-123631	CAMK2B	10000	5
-123631	CAMK2D	10000	5
-123631	CAMK2G	10000	5
-123631	CAMK4	10000	5
-123631	CAMKK1	10000	5
-123631	CAMKK2	10000	5
-123631	CASK	10000	5
-123631	CDC2L5	10000	5
-123631	CDK2	10000	5
-123631	CDK4-cyclinD3	10000	5
-123631	CDK5	10000	5
-123631	CDK7	610	6.2146
-123631	CDK8	10000	5
-123631	CDK9	10000	5
-123631	CDKL1	10000	5
-123631	CDKL2	10000	5
-123631	CDKL3	10000	5
-123631	CDKL5	10000	5
-123631	CHEK1	10000	5
-123631	CHEK2	800	6.09686
-123631	CLK1	10000	5
-123631	CLK2	10000	5
-123631	CLK3	10000	5
-123631	CLK4	10000	5
-123631	CSF1R	10000	5
-123631	CSK	10000	5
-123631	CSNK1A1	10000	5
-123631	CSNK1D	3200	5.49484
-123631	CSNK1E	430	6.36643
-123631	CSNK1G1	10000	5
-123631	CSNK1G2	10000	5
-123631	CSNK1G3	10000	5
-123631	CSNK2A1	10000	5
-123631	CSNK2A2	10000	5
-123631	DAPK1	10000	5
-123631	DAPK2	10000	5
-123631	DAPK3	5700	5.24412
-123631	DCAMKL1	10000	5
-123631	DDR1	10000	5
-123631	DDR2	10000	5
-123631	DLK	10000	5
-123631	DMPK	6900	5.16114
-123631	DRAK2	3800	5.4202
-123631	DYRK1A	10000	5
-123631	DYRK2	10000	5
-123631	EGFR(T790M)	140	6.85356
-123631	EPHA2	10000	5
-123631	EPHA3	5500	5.25963
-123631	EPHA5	1500	5.82388
-123631	EPHA7	10000	5
-123631	EPHA8	1800	5.7447
-123631	EPHB1	1300	5.88602
-123631	EPHB2	10000	5
-123631	EPHB3	10000	5
-123631	ERBB2	3500	5.45592
-123631	ERBB3	790	6.10232
-123631	ERBB4	410	6.38711
-123631	ERK1	10000	5
-123631	ERK2	10000	5
-123631	ERK3	1600	5.79585
-123631	ERK5	10000	5
-123631	ERN1	10000	5
-123631	FAK	10000	5
-123631	FES	10000	5
-123631	FGFR1	10000	5
-123631	FGFR2	10000	5
-123631	FGFR3(G697C)	10000	5
-123631	FGFR4	10000	5
-123631	FLT1	10000	5
-123631	FLT3(R834Q)	5100	5.29242
-123631	FYN	10000	5
-123631	GAK	13	7.88273
-123631	GCN2(KinDom2S808G)	10000	5
-123631	GRK4	10000	5
-123631	GSK3B	10000	5
-123631	HCK	4400	5.35654
-123631	HIPK2	10000	5
-123631	HPK1	10000	5
-123631	IGF1R	10000	5
-123631	IKK-alpha	10000	5
-123631	IKK-beta	10000	5
-123631	INSR	10000	5
-123631	IRAK1	69	7.16052
-123631	IRAK3	1500	5.82388
-123631	IRAK4	540	6.26753
-123631	ITK	10000	5
-123631	JAK1(JH2domain-pseudokinase)	10000	5
-123631	JAK2(JH1domain-catalytic)	10000	5
-123631	JAK3(JH1domain-catalytic)	10000	5
-123631	JNK1	10000	5
-123631	JNK2	1700	5.76953
-123631	JNK3	3200	5.49484
-123631	KIT(V559D-V654A)	10000	5
-123631	LCK	630	6.20059
-123631	LIMK1	10000	5
-123631	LIMK2	10000	5
-123631	LKB1	10000	5
-123631	LOK	470	6.32781
-123631	MAP4K3	10000	5
-123631	MAPKAPK2	10000	5
-123631	MARK1	10000	5
-123631	MARK2	10000	5
-123631	MARK3	10000	5
-123631	MARK4	10000	5
-123631	MEK1	10000	5
-123631	MEK2	10000	5
-123631	MEK4	10000	5
-123631	MEK6	10000	5
-123631	MELK	10000	5
-123631	MERTK	10000	5
-123631	MET(Y1235D)	10000	5
-123631	MKK7	10000	5
-123631	MKNK1	290	6.53745
-123631	MKNK2	1200	5.92078
-123631	MLK1	10000	5
-123631	MRCKB	10000	5
-123631	MST1	10000	5
-123631	MST1R	10000	5
-123631	MST2	10000	5
-123631	MST3	10000	5
-123631	MST4	10000	5
-123631	MYLK4	10000	5
-123631	NDR1	10000	5
-123631	NEK1	10000	5
-123631	NEK2	10000	5
-123631	NEK7	10000	5
-123631	OSR1	10000	5
-123631	PAK1	10000	5
-123631	PAK3	10000	5
-123631	PAK4	10000	5
-123631	PAK6	10000	5
-123631	PAK7	10000	5
-123631	PDGFRA	10000	5
-123631	PDPK1	10000	5
-123631	PHKG2	2700	5.56862
-123631	PIM1	10000	5
-123631	PIM2	10000	5
-123631	PKAC-alpha	10000	5
-123631	PKMYT1	10000	5
-123631	PKN1	10000	5
-123631	PKN2	10000	5
-123631	PLK1	10000	5
-123631	PLK2	10000	5
-123631	PLK3	10000	5
-123631	PLK4	10000	5
-123631	PRKCH	10000	5
-123631	PRKCI	10000	5
-123631	PRKCQ	10000	5
-123631	PRKG1	10000	5
-123631	PRKR	10000	5
-123631	PRP4	10000	5
-123631	PYK2	10000	5
-123631	RAF1	10000	5
-123631	RET(V804M)	10000	5
-123631	RIPK1	10000	5
-123631	RIPK2	530	6.27564
-123631	ROCK1	10000	5
-123631	ROCK2	10000	5
-123631	ROS1	10000	5
-123631	RPS6KA5(KinDom.2-C-terminal)	10000	5
-123631	RSK2(KinDom.1-N-terminal)	10000	5
-123631	RSK3(KinDom.2-C-terminal)	10000	5
-123631	S6K1	10000	5
-123631	SLK	920	6.03616
-123631	SNRK	10000	5
-123631	SRC	3800	5.4202
-123631	SRPK1	10000	5
-123631	SRPK2	10000	5
-123631	STK16	10000	5
-123631	SYK	10000	5
-123631	TAK1	10000	5
-123631	TAOK3	10000	5
-123631	TBK1	10000	5
-123631	TGFBR1	10000	5
-123631	TGFBR2	10000	5
-123631	TIE2	10000	5
-123631	TLK2	10000	5
-123631	TNIK	6900	5.16114
-123631	TNK2	10000	5
-123631	TNNI3K	10000	5
-123631	TRKB	10000	5
-123631	TRKC	10000	5
-123631	TTK	10000	5
-123631	TYK2(JH2domain-pseudokinase)	10000	5
-123631	ULK1	10000	5
-123631	ULK2	10000	5
-123631	ULK3	10000	5
-123631	VEGFR2	10000	5
-123631	VRK2	10000	5
-123631	WEE1	10000	5
-123631	WEE2	10000	5
-123631	YANK1	10000	5
-123631	YSK1	10000	5
-123631	ZAK	10000	5
-123631	ZAP70	10000	5
-123631	p38-alpha	10000	5
-123631	p38-beta	10000	5
-123631	p38-delta	10000	5
-123631	p38-gamma	10000	5
-126565	AAK1	3.1	8.49485
-126565	ABL1p	10000	5
-126565	ABL2	6500	5.18708
-126565	ACVR1	75	7.12436
-126565	ACVR2A	2500	5.60204
-126565	ACVR2B	3800	5.4202
-126565	ACVRL1	2200	5.65756
-126565	AKT1	4400	5.35654
-126565	AKT2	2100	5.67776
-126565	ALK	71	7.14813
-126565	AMPK-alpha1	25	7.60033
-126565	AMPK-alpha2	56	7.25104
-126565	ASK1	70	7.15428
-126565	AURKA	16	7.79317
-126565	AURKB	16	7.79317
-126565	AURKC	4.1	8.37675
-126565	AXL	35	7.45469
-126565	BIKE	16	7.79317
-126565	BMPR1B	57	7.24336
-126565	BMPR2	1500	5.82388
-126565	BMX	200	6.69875
-126565	BRAF(V600E)	10000	5
-126565	BRK	1700	5.76953
-126565	CAMK1	130	6.88572
-126565	CAMK1D	47	7.32698
-126565	CAMK1G	470	6.32781
-126565	CAMK2A	10	7.99568
-126565	CAMK2B	59	7.22841
-126565	CAMK2D	8.8	8.05061
-126565	CAMK2G	26	7.58336
-126565	CAMK4	3000	5.52286
-126565	CAMKK1	23	7.63639
-126565	CAMKK2	15	7.82102
-126565	CASK	330	6.48135
-126565	CDC2L5	1000	5.99996
-126565	CDK2	20	7.6968
-126565	CDK4-cyclinD3	35	7.45469
-126565	CDK5	410	6.38711
-126565	CDK7	87	7.05998
-126565	CDK8	8000	5.0969
-126565	CDK9	530	6.27564
-126565	CDKL1	490	6.30972
-126565	CDKL2	43	7.36552
-126565	CDKL3	430	6.36643
-126565	CDKL5	10	7.99568
-126565	CHEK1	2.8	8.5376
-126565	CHEK2	210	6.67757
-126565	CLK1	9.6	8.01323
-126565	CLK2	44	7.35556
-126565	CLK3	10000	5
-126565	CLK4	3	8.50864
-126565	CSF1R	110	6.95821
-126565	CSK	260	6.58486
-126565	CSNK1A1	10000	5
-126565	CSNK1D	10000	5
-126565	CSNK1E	10000	5
-126565	CSNK1G1	10000	5
-126565	CSNK1G2	10000	5
-126565	CSNK1G3	10000	5
-126565	CSNK2A1	2600	5.58501
-126565	CSNK2A2	970	6.01318
-126565	DAPK1	80	7.09637
-126565	DAPK2	63	7.19997
-126565	DAPK3	82	7.08566
-126565	DCAMKL1	10000	5
-126565	DDR1	510	6.29234
-126565	DDR2	400	6.39783
-126565	DLK	840	6.07567
-126565	DMPK	240	6.61961
-126565	DRAK2	5	8.29243
-126565	DYRK1A	20	7.6968
-126565	DYRK2	22	7.65561
-126565	EGFR(T790M)	1400	5.85384
-126565	EPHA2	790	6.10232
-126565	EPHA3	160	6.79561
-126565	EPHA5	5900	5.22914
-126565	EPHA7	260	6.58486
-126565	EPHA8	10000	5
-126565	EPHB1	5200	5.28399
-126565	EPHB2	6900	5.16114
-126565	EPHB3	10000	5
-126565	ERBB2	10000	5
-126565	ERBB3	5500	5.25963
-126565	ERBB4	1400	5.85384
-126565	ERK1	9800	5.00877
-126565	ERK2	10000	5
-126565	ERK3	10000	5
-126565	ERK5	1100	5.95857
-126565	ERN1	5.7	8.23657
-126565	FAK	1100	5.95857
-126565	FES	370	6.43168
-126565	FGFR1	310	6.5085
-126565	FGFR2	660	6.18039
-126565	FGFR3(G697C)	730	6.13662
-126565	FGFR4	1800	5.7447
-126565	FLT1	120	6.92046
-126565	FLT3(R834Q)	8.5	8.0655
-126565	FYN	84	7.0752
-126565	GAK	7.3	8.13077
-126565	GCN2(KinDom2S808G)	4.1	8.37675
-126565	GRK4	12	7.91721
-126565	GSK3B	1300	5.88602
-126565	HCK	270	6.56848
-126565	HIPK2	370	6.43168
-126565	HPK1	38	7.41908
-126565	IGF1R	4200	5.37674
-126565	IKK-alpha	9	8.04096
-126565	IKK-beta	12	7.91721
-126565	INSR	1100	5.95857
-126565	IRAK1	6.1	8.20761
-126565	IRAK3	16	7.79317
-126565	IRAK4	1.7	8.74473
-126565	ITK	290	6.53745
-126565	JAK1(JH2domain-pseudokinase)	10000	5
-126565	JAK2(JH1domain-catalytic)	3.7	8.42022
-126565	JAK3(JH1domain-catalytic)	2.3	8.61979
-126565	JNK1	11	7.95468
-126565	JNK2	320	6.49471
-126565	JNK3	12	7.91721
-126565	KIT(V559D-V654A)	380	6.4201
-126565	LCK	430	6.36643
-126565	LIMK1	1600	5.79585
-126565	LIMK2	10000	5
-126565	LKB1	57	7.24336
-126565	LOK	5.7	8.23657
-126565	MAP4K3	110	6.95821
-126565	MAPKAPK2	230	6.63808
-126565	MARK1	83	7.0804
-126565	MARK2	14	7.85078
-126565	MARK3	49	7.30892
-126565	MARK4	120	6.92046
-126565	MEK1	3.5	8.4437
-126565	MEK2	3.9	8.39794
-126565	MEK4	3.8	8.40894
-126565	MEK6	44	7.35556
-126565	MELK	26	7.58336
-126565	MERTK	32	7.49349
-126565	MET(Y1235D)	480	6.31867
-126565	MKK7	80	7.09637
-126565	MKNK1	56	7.25104
-126565	MKNK2	1.4	8.82391
-126565	MLK1	3.5	8.4437
-126565	MRCKB	1000	5.99996
-126565	MST1	3	8.50864
-126565	MST1R	8200	5.08618
-126565	MST2	2.4	8.60206
-126565	MST3	760	6.11913
-126565	MST4	230	6.63808
-126565	MYLK4	29	7.53611
-126565	NDR1	220	6.65738
-126565	NEK1	2500	5.60204
-126565	NEK2	4900	5.3098
-126565	NEK7	4000	5.39793
-126565	OSR1	8000	5.0969
-126565	PAK1	30	7.52143
-126565	PAK3	35	7.45469
-126565	PAK4	24	7.61798
-126565	PAK6	9.9	8
-126565	PAK7	24	7.61798
-126565	PDGFRA	350	6.45581
-126565	PDPK1	3.4	8.45593
-126565	PHKG2	1.7	8.74473
-126565	PIM1	200	6.69875
-126565	PIM2	250	6.60189
-126565	PKAC-alpha	220	6.65738
-126565	PKMYT1	10000	5
-126565	PKN1	5.3	8.26761
-126565	PKN2	1.8	8.72125
-126565	PLK1	220	6.65738
-126565	PLK2	330	6.48135
-126565	PLK3	2300	5.63825
-126565	PLK4	1.5	8.79588
-126565	PRKCH	140	6.85356
-126565	PRKCI	1800	5.7447
-126565	PRKCQ	100	6.99957
-126565	PRKG1	370	6.43168
-126565	PRKR	120	6.92046
-126565	PRP4	550	6.25956
-126565	PYK2	41	7.38616
-126565	RAF1	10000	5
-126565	RET(V804M)	20	7.6968
-126565	RIPK1	10000	5
-126565	RIPK2	640	6.19375
-126565	ROCK1	56	7.25104
-126565	ROCK2	71	7.14813
-126565	ROS1	26	7.58336
-126565	RPS6KA5(KinDom.2-C-terminal)	960	6.01768
-126565	RSK2(KinDom.1-N-terminal)	290	6.53745
-126565	RSK3(KinDom.2-C-terminal)	1200	5.92078
-126565	S6K1	69	7.16052
-126565	SLK	35	7.45469
-126565	SNRK	10000	5
-126565	SRC	640	6.19375
-126565	SRPK1	10	7.99568
-126565	SRPK2	51	7.29158
-126565	STK16	19	7.71897
-126565	SYK	9.5	8.01773
-126565	TAK1	2.9	8.52288
-126565	TAOK3	86	7.065
-126565	TBK1	18	7.74232
-126565	TGFBR1	120	6.92046
-126565	TGFBR2	540	6.26753
-126565	TIE2	630	6.20059
-126565	TLK2	64	7.19314
-126565	TNIK	5.4	8.25964
-126565	TNK2	6.6	8.17393
-126565	TNNI3K	2100	5.67776
-126565	TRKB	14	7.85078
-126565	TRKC	14	7.85078
-126565	TTK	6.5	8.18046
-126565	TYK2(JH2domain-pseudokinase)	910	6.04091
-126565	ULK1	1000	5.99996
-126565	ULK2	60	7.22113
-126565	ULK3	4.9	8.30103
-126565	VEGFR2	220	6.65738
-126565	VRK2	10000	5
-126565	WEE1	1200	5.92078
-126565	WEE2	7900	5.10237
-126565	YANK1	2100	5.67776
-126565	YSK1	97	7.01278
-126565	ZAK	6700	5.17392
-126565	ZAP70	16	7.79317
-126565	p38-alpha	10000	5
-126565	p38-beta	10000	5
-126565	p38-delta	3500	5.45592
-126565	p38-gamma	370	6.43168
-151194	AAK1	10000	5
-151194	ABL1p	10000	5
-151194	ABL2	10000	5
-151194	ACVR1	10000	5
-151194	ACVR2A	10000	5
-151194	ACVR2B	10000	5
-151194	ACVRL1	10000	5
-151194	AKT1	10000	5
-151194	AKT2	10000	5
-151194	ALK	10000	5
-151194	AMPK-alpha1	10000	5
-151194	AMPK-alpha2	10000	5
-151194	ASK1	10000	5
-151194	AURKA	10000	5
-151194	AURKB	10000	5
-151194	AURKC	10000	5
-151194	AXL	10000	5
-151194	BIKE	10000	5
-151194	BMPR1B	10000	5
-151194	BMPR2	10000	5
-151194	BMX	10000	5
-151194	BRAF(V600E)	10000	5
-151194	BRK	2400	5.61977
-151194	CAMK1	10000	5
-151194	CAMK1D	10000	5
-151194	CAMK1G	10000	5
-151194	CAMK2A	10000	5
-151194	CAMK2B	10000	5
-151194	CAMK2D	10000	5
-151194	CAMK2G	10000	5
-151194	CAMK4	10000	5
-151194	CAMKK1	10000	5
-151194	CAMKK2	10000	5
-151194	CASK	10000	5
-151194	CDC2L5	10000	5
-151194	CDK2	10000	5
-151194	CDK4-cyclinD3	10000	5
-151194	CDK5	10000	5
-151194	CDK7	10000	5
-151194	CDK8	4500	5.34678
-151194	CDK9	10000	5
-151194	CDKL1	10000	5
-151194	CDKL2	10000	5
-151194	CDKL3	10000	5
-151194	CDKL5	10000	5
-151194	CHEK1	10000	5
-151194	CHEK2	10000	5
-151194	CLK1	10000	5
-151194	CLK2	10000	5
-151194	CLK3	10000	5
-151194	CLK4	10000	5
-151194	CSF1R	45	7.34582
-151194	CSK	10000	5
-151194	CSNK1A1	10000	5
-151194	CSNK1D	10000	5
-151194	CSNK1E	10000	5
-151194	CSNK1G1	10000	5
-151194	CSNK1G2	10000	5
-151194	CSNK1G3	10000	5
-151194	CSNK2A1	10000	5
-151194	CSNK2A2	10000	5
-151194	DAPK1	10000	5
-151194	DAPK2	10000	5
-151194	DAPK3	10000	5
-151194	DCAMKL1	10000	5
-151194	DDR1	270	6.56848
-151194	DDR2	10000	5
-151194	DLK	10000	5
-151194	DMPK	10000	5
-151194	DRAK2	10000	5
-151194	DYRK1A	10000	5
-151194	DYRK2	10000	5
-151194	EGFR(T790M)	10000	5
-151194	EPHA2	10000	5
-151194	EPHA3	10000	5
-151194	EPHA5	10000	5
-151194	EPHA7	10000	5
-151194	EPHA8	10000	5
-151194	EPHB1	10000	5
-151194	EPHB2	10000	5
-151194	EPHB3	10000	5
-151194	ERBB2	10000	5
-151194	ERBB3	10000	5
-151194	ERBB4	10000	5
-151194	ERK1	10000	5
-151194	ERK2	10000	5
-151194	ERK3	10000	5
-151194	ERK5	10000	5
-151194	ERN1	10000	5
-151194	FAK	10000	5
-151194	FES	10000	5
-151194	FGFR1	10000	5
-151194	FGFR2	10000	5
-151194	FGFR3(G697C)	10000	5
-151194	FGFR4	10000	5
-151194	FLT1	9.6	8.01323
-151194	FLT3(R834Q)	10000	5
-151194	FYN	10000	5
-151194	GAK	10000	5
-151194	GCN2(KinDom2S808G)	10000	5
-151194	GRK4	10000	5
-151194	GSK3B	10000	5
-151194	HCK	10000	5
-151194	HIPK2	10000	5
-151194	HPK1	10000	5
-151194	IGF1R	10000	5
-151194	IKK-alpha	10000	5
-151194	IKK-beta	10000	5
-151194	INSR	10000	5
-151194	IRAK1	10000	5
-151194	IRAK3	10000	5
-151194	IRAK4	10000	5
-151194	ITK	10000	5
-151194	JAK1(JH2domain-pseudokinase)	10000	5
-151194	JAK2(JH1domain-catalytic)	10000	5
-151194	JAK3(JH1domain-catalytic)	10000	5
-151194	JNK1	10000	5
-151194	JNK2	10000	5
-151194	JNK3	10000	5
-151194	KIT(V559D-V654A)	10000	5
-151194	LCK	10000	5
-151194	LIMK1	10000	5
-151194	LIMK2	10000	5
-151194	LKB1	10000	5
-151194	LOK	10000	5
-151194	MAP4K3	10000	5
-151194	MAPKAPK2	10000	5
-151194	MARK1	10000	5
-151194	MARK2	10000	5
-151194	MARK3	10000	5
-151194	MARK4	10000	5
-151194	MEK1	10000	5
-151194	MEK2	10000	5
-151194	MEK4	10000	5
-151194	MEK6	10000	5
-151194	MELK	10000	5
-151194	MERTK	10000	5
-151194	MET(Y1235D)	10000	5
-151194	MKK7	10000	5
-151194	MKNK1	10000	5
-151194	MKNK2	10000	5
-151194	MLK1	10000	5
-151194	MRCKB	10000	5
-151194	MST1	10000	5
-151194	MST1R	10000	5
-151194	MST2	10000	5
-151194	MST3	10000	5
-151194	MST4	10000	5
-151194	MYLK4	10000	5
-151194	NDR1	10000	5
-151194	NEK1	10000	5
-151194	NEK2	10000	5
-151194	NEK7	10000	5
-151194	OSR1	10000	5
-151194	PAK1	10000	5
-151194	PAK3	10000	5
-151194	PAK4	10000	5
-151194	PAK6	10000	5
-151194	PAK7	10000	5
-151194	PDGFRA	96	7.01728
-151194	PDPK1	10000	5
-151194	PHKG2	10000	5
-151194	PIM1	10000	5
-151194	PIM2	10000	5
-151194	PKAC-alpha	10000	5
-151194	PKMYT1	10000	5
-151194	PKN1	10000	5
-151194	PKN2	10000	5
-151194	PLK1	10000	5
-151194	PLK2	10000	5
-151194	PLK3	10000	5
-151194	PLK4	10000	5
-151194	PRKCH	10000	5
-151194	PRKCI	10000	5
-151194	PRKCQ	10000	5
-151194	PRKG1	10000	5
-151194	PRKR	10000	5
-151194	PRP4	10000	5
-151194	PYK2	10000	5
-151194	RAF1	10000	5
-151194	RET(V804M)	10000	5
-151194	RIPK1	10000	5
-151194	RIPK2	10000	5
-151194	ROCK1	10000	5
-151194	ROCK2	10000	5
-151194	ROS1	10000	5
-151194	RPS6KA5(KinDom.2-C-terminal)	10000	5
-151194	RSK2(KinDom.1-N-terminal)	10000	5
-151194	RSK3(KinDom.2-C-terminal)	10000	5
-151194	S6K1	10000	5
-151194	SLK	10000	5
-151194	SNRK	10000	5
-151194	SRC	10000	5
-151194	SRPK1	10000	5
-151194	SRPK2	10000	5
-151194	STK16	10000	5
-151194	SYK	10000	5
-151194	TAK1	10000	5
-151194	TAOK3	10000	5
-151194	TBK1	10000	5
-151194	TGFBR1	10000	5
-151194	TGFBR2	10000	5
-151194	TIE2	10000	5
-151194	TLK2	10000	5
-151194	TNIK	10000	5
-151194	TNK2	10000	5
-151194	TNNI3K	10000	5
-151194	TRKB	10000	5
-151194	TRKC	10000	5
-151194	TTK	10000	5
-151194	TYK2(JH2domain-pseudokinase)	10000	5
-151194	ULK1	10000	5
-151194	ULK2	10000	5
-151194	ULK3	10000	5
-151194	VEGFR2	62	7.20691
-151194	VRK2	10000	5
-151194	WEE1	10000	5
-151194	WEE2	10000	5
-151194	YANK1	10000	5
-151194	YSK1	10000	5
-151194	ZAK	4400	5.35654
-151194	ZAP70	10000	5
-151194	p38-alpha	10000	5
-151194	p38-beta	10000	5
-151194	p38-delta	10000	5
-151194	p38-gamma	10000	5
-153999	AAK1	900	6.04571
-153999	ABL1p	10000	5
-153999	ABL2	10000	5
-153999	ACVR1	10000	5
-153999	ACVR2A	10000	5
-153999	ACVR2B	10000	5
-153999	ACVRL1	10000	5
-153999	AKT1	10000	5
-153999	AKT2	8700	5.06048
-153999	ALK	10000	5
-153999	AMPK-alpha1	10000	5
-153999	AMPK-alpha2	10000	5
-153999	ASK1	10000	5
-153999	AURKA	10000	5
-153999	AURKB	10000	5
-153999	AURKC	10000	5
-153999	AXL	10000	5
-153999	BIKE	430	6.36643
-153999	BMPR1B	10000	5
-153999	BMPR2	10000	5
-153999	BMX	10000	5
-153999	BRAF(V600E)	10000	5
-153999	BRK	10000	5
-153999	CAMK1	10000	5
-153999	CAMK1D	4500	5.34678
-153999	CAMK1G	10000	5
-153999	CAMK2A	4500	5.34678
-153999	CAMK2B	10000	5
-153999	CAMK2D	4600	5.33723
-153999	CAMK2G	7800	5.1079
-153999	CAMK4	10000	5
-153999	CAMKK1	5000	5.30102
-153999	CAMKK2	2400	5.61977
-153999	CASK	10000	5
-153999	CDC2L5	10000	5
-153999	CDK2	10000	5
-153999	CDK4-cyclinD3	280	6.55269
-153999	CDK5	10000	5
-153999	CDK7	1700	5.76953
-153999	CDK8	10000	5
-153999	CDK9	10000	5
-153999	CDKL1	10000	5
-153999	CDKL2	10000	5
-153999	CDKL3	10000	5
-153999	CDKL5	4100	5.38721
-153999	CHEK1	540	6.26753
-153999	CHEK2	3700	5.43179
-153999	CLK1	910	6.04091
-153999	CLK2	420	6.37665
-153999	CLK3	10000	5
-153999	CLK4	1900	5.72122
-153999	CSF1R	10000	5
-153999	CSK	10000	5
-153999	CSNK1A1	10000	5
-153999	CSNK1D	10000	5
-153999	CSNK1E	10000	5
-153999	CSNK1G1	10000	5
-153999	CSNK1G2	10000	5
-153999	CSNK1G3	10000	5
-153999	CSNK2A1	10000	5
-153999	CSNK2A2	6700	5.17392
-153999	DAPK1	970	6.01318
-153999	DAPK2	10000	5
-153999	DAPK3	8000	5.0969
-153999	DCAMKL1	10000	5
-153999	DDR1	10000	5
-153999	DDR2	10000	5
-153999	DLK	10000	5
-153999	DMPK	280	6.55269
-153999	DRAK2	10000	5
-153999	DYRK1A	250	6.60189
-153999	DYRK2	10000	5
-153999	EGFR(T790M)	10000	5
-153999	EPHA2	10000	5
-153999	EPHA3	10000	5
-153999	EPHA5	10000	5
-153999	EPHA7	10000	5
-153999	EPHA8	10000	5
-153999	EPHB1	10000	5
-153999	EPHB2	10000	5
-153999	EPHB3	10000	5
-153999	ERBB2	10000	5
-153999	ERBB3	10000	5
-153999	ERBB4	10000	5
-153999	ERK1	10000	5
-153999	ERK2	10000	5
-153999	ERK3	10000	5
-153999	ERK5	10000	5
-153999	ERN1	10000	5
-153999	FAK	10000	5
-153999	FES	10000	5
-153999	FGFR1	10000	5
-153999	FGFR2	10000	5
-153999	FGFR3(G697C)	10000	5
-153999	FGFR4	10000	5
-153999	FLT1	10000	5
-153999	FLT3(R834Q)	1900	5.72122
-153999	FYN	10000	5
-153999	GAK	1100	5.95857
-153999	GCN2(KinDom2S808G)	10000	5
-153999	GRK4	590	6.22907
-153999	GSK3B	2600	5.58501
-153999	HCK	10000	5
-153999	HIPK2	140	6.85356
-153999	HPK1	2600	5.58501
-153999	IGF1R	10000	5
-153999	IKK-alpha	10000	5
-153999	IKK-beta	10000	5
-153999	INSR	10000	5
-153999	IRAK1	10000	5
-153999	IRAK3	10000	5
-153999	IRAK4	10000	5
-153999	ITK	10000	5
-153999	JAK1(JH2domain-pseudokinase)	10000	5
-153999	JAK2(JH1domain-catalytic)	10000	5
-153999	JAK3(JH1domain-catalytic)	1200	5.92078
-153999	JNK1	10000	5
-153999	JNK2	10000	5
-153999	JNK3	10000	5
-153999	KIT(V559D-V654A)	10000	5
-153999	LCK	10000	5
-153999	LIMK1	10000	5
-153999	LIMK2	10000	5
-153999	LKB1	5900	5.22914
-153999	LOK	280	6.55269
-153999	MAP4K3	8400	5.07572
-153999	MAPKAPK2	10000	5
-153999	MARK1	10000	5
-153999	MARK2	10000	5
-153999	MARK3	10000	5
-153999	MARK4	10000	5
-153999	MEK1	10000	5
-153999	MEK2	10000	5
-153999	MEK4	930	6.03147
-153999	MEK6	3900	5.40892
-153999	MELK	10000	5
-153999	MERTK	10000	5
-153999	MET(Y1235D)	10000	5
-153999	MKK7	10000	5
-153999	MKNK1	7100	5.14874
-153999	MKNK2	10000	5
-153999	MLK1	1400	5.85384
-153999	MRCKB	10000	5
-153999	MST1	10000	5
-153999	MST1R	10000	5
-153999	MST2	960	6.01768
-153999	MST3	10000	5
-153999	MST4	10000	5
-153999	MYLK4	10000	5
-153999	NDR1	10000	5
-153999	NEK1	10000	5
-153999	NEK2	10000	5
-153999	NEK7	10000	5
-153999	OSR1	10000	5
-153999	PAK1	10000	5
-153999	PAK3	10000	5
-153999	PAK4	10000	5
-153999	PAK6	10000	5
-153999	PAK7	10000	5
-153999	PDGFRA	10000	5
-153999	PDPK1	700	6.15484
-153999	PHKG2	10000	5
-153999	PIM1	270	6.56848
-153999	PIM2	1700	5.76953
-153999	PKAC-alpha	5400	5.2676
-153999	PKMYT1	10000	5
-153999	PKN1	350	6.45581
-153999	PKN2	1500	5.82388
-153999	PLK1	10000	5
-153999	PLK2	10000	5
-153999	PLK3	10000	5
-153999	PLK4	4700	5.32789
-153999	PRKCH	1800	5.7447
-153999	PRKCI	1400	5.85384
-153999	PRKCQ	2.5	8.58503
-153999	PRKG1	10000	5
-153999	PRKR	10000	5
-153999	PRP4	1600	5.79585
-153999	PYK2	10000	5
-153999	RAF1	10000	5
-153999	RET(V804M)	10000	5
-153999	RIPK1	10000	5
-153999	RIPK2	10000	5
-153999	ROCK1	10000	5
-153999	ROCK2	10000	5
-153999	ROS1	5800	5.23656
-153999	RPS6KA5(KinDom.2-C-terminal)	10000	5
-153999	RSK2(KinDom.1-N-terminal)	3600	5.44369
-153999	RSK3(KinDom.2-C-terminal)	10000	5
-153999	S6K1	210	6.67757
-153999	SLK	400	6.39783
-153999	SNRK	10000	5
-153999	SRC	10000	5
-153999	SRPK1	1200	5.92078
-153999	SRPK2	1100	5.95857
-153999	STK16	10000	5
-153999	SYK	10000	5
-153999	TAK1	10000	5
-153999	TAOK3	97	7.01278
-153999	TBK1	970	6.01318
-153999	TGFBR1	10000	5
-153999	TGFBR2	10000	5
-153999	TIE2	10000	5
-153999	TLK2	10000	5
-153999	TNIK	10000	5
-153999	TNK2	10000	5
-153999	TNNI3K	10000	5
-153999	TRKB	10000	5
-153999	TRKC	10000	5
-153999	TTK	10000	5
-153999	TYK2(JH2domain-pseudokinase)	10000	5
-153999	ULK1	10000	5
-153999	ULK2	10000	5
-153999	ULK3	10000	5
-153999	VEGFR2	10000	5
-153999	VRK2	10000	5
-153999	WEE1	10000	5
-153999	WEE2	10000	5
-153999	YANK1	10000	5
-153999	YSK1	10000	5
-153999	ZAK	10000	5
-153999	ZAP70	10000	5
-153999	p38-alpha	10000	5
-153999	p38-beta	10000	5
-153999	p38-delta	10000	5
-153999	p38-gamma	10000	5
-156414	AAK1	10000	5
-156414	ABL1p	3200	5.49484
-156414	ABL2	870	6.06043
-156414	ACVR1	1700	5.76953
-156414	ACVR2A	10000	5
-156414	ACVR2B	10000	5
-156414	ACVRL1	10000	5
-156414	AKT1	10000	5
-156414	AKT2	10000	5
-156414	ALK	7700	5.1135
-156414	AMPK-alpha1	10000	5
-156414	AMPK-alpha2	10000	5
-156414	ASK1	10000	5
-156414	AURKA	10000	5
-156414	AURKB	4200	5.37674
-156414	AURKC	2800	5.55283
-156414	AXL	5700	5.24412
-156414	BIKE	3800	5.4202
-156414	BMPR1B	2600	5.58501
-156414	BMPR2	10000	5
-156414	BMX	2600	5.58501
-156414	BRAF(V600E)	10000	5
-156414	BRK	3800	5.4202
-156414	CAMK1	10000	5
-156414	CAMK1D	10000	5
-156414	CAMK1G	10000	5
-156414	CAMK2A	10000	5
-156414	CAMK2B	10000	5
-156414	CAMK2D	10000	5
-156414	CAMK2G	10000	5
-156414	CAMK4	10000	5
-156414	CAMKK1	10000	5
-156414	CAMKK2	10000	5
-156414	CASK	10000	5
-156414	CDC2L5	10000	5
-156414	CDK2	10000	5
-156414	CDK4-cyclinD3	10000	5
-156414	CDK5	10000	5
-156414	CDK7	10000	5
-156414	CDK8	10000	5
-156414	CDK9	10000	5
-156414	CDKL1	10000	5
-156414	CDKL2	10000	5
-156414	CDKL3	10000	5
-156414	CDKL5	10000	5
-156414	CHEK1	10000	5
-156414	CHEK2	10000	5
-156414	CLK1	10000	5
-156414	CLK2	10000	5
-156414	CLK3	10000	5
-156414	CLK4	10000	5
-156414	CSF1R	10000	5
-156414	CSK	6100	5.21466
-156414	CSNK1A1	10000	5
-156414	CSNK1D	4600	5.33723
-156414	CSNK1E	420	6.37665
-156414	CSNK1G1	10000	5
-156414	CSNK1G2	10000	5
-156414	CSNK1G3	10000	5
-156414	CSNK2A1	10000	5
-156414	CSNK2A2	10000	5
-156414	DAPK1	10000	5
-156414	DAPK2	10000	5
-156414	DAPK3	10000	5
-156414	DCAMKL1	10000	5
-156414	DDR1	400	6.39783
-156414	DDR2	10000	5
-156414	DLK	10000	5
-156414	DMPK	7000	5.1549
-156414	DRAK2	7300	5.13667
-156414	DYRK1A	1500	5.82388
-156414	DYRK2	6700	5.17392
-156414	EGFR(T790M)	0.28	9.42022
-156414	EPHA2	10000	5
-156414	EPHA3	2100	5.67776
-156414	EPHA5	1200	5.92078
-156414	EPHA7	10000	5
-156414	EPHA8	2000	5.69895
-156414	EPHB1	1500	5.82388
-156414	EPHB2	2700	5.56862
-156414	EPHB3	10000	5
-156414	ERBB2	56	7.25104
-156414	ERBB3	210	6.67757
-156414	ERBB4	6.5	8.18046
-156414	ERK1	10000	5
-156414	ERK2	10000	5
-156414	ERK3	1700	5.76953
-156414	ERK5	10000	5
-156414	ERN1	10000	5
-156414	FAK	10000	5
-156414	FES	10000	5
-156414	FGFR1	10000	5
-156414	FGFR2	10000	5
-156414	FGFR3(G697C)	10000	5
-156414	FGFR4	10000	5
-156414	FLT1	7500	5.12493
-156414	FLT3(R834Q)	3000	5.52286
-156414	FYN	5300	5.27572
-156414	GAK	100	6.99957
-156414	GCN2(KinDom2S808G)	10000	5
-156414	GRK4	10000	5
-156414	GSK3B	10000	5
-156414	HCK	4200	5.37674
-156414	HIPK2	10000	5
-156414	HPK1	10000	5
-156414	IGF1R	10000	5
-156414	IKK-alpha	10000	5
-156414	IKK-beta	10000	5
-156414	INSR	10000	5
-156414	IRAK1	450	6.34669
-156414	IRAK3	3000	5.52286
-156414	IRAK4	1200	5.92078
-156414	ITK	5600	5.2518
-156414	JAK1(JH2domain-pseudokinase)	10000	5
-156414	JAK2(JH1domain-catalytic)	10000	5
-156414	JAK3(JH1domain-catalytic)	630	6.20059
-156414	JNK1	10000	5
-156414	JNK2	1100	5.95857
-156414	JNK3	5500	5.25963
-156414	KIT(V559D-V654A)	7900	5.10237
-156414	LCK	320	6.49471
-156414	LIMK1	10000	5
-156414	LIMK2	10000	5
-156414	LKB1	10000	5
-156414	LOK	1900	5.72122
-156414	MAP4K3	10000	5
-156414	MAPKAPK2	10000	5
-156414	MARK1	10000	5
-156414	MARK2	10000	5
-156414	MARK3	10000	5
-156414	MARK4	10000	5
-156414	MEK1	1800	5.7447
-156414	MEK2	1600	5.79585
-156414	MEK4	10000	5
-156414	MEK6	10000	5
-156414	MELK	10000	5
-156414	MERTK	10000	5
-156414	MET(Y1235D)	5600	5.2518
-156414	MKK7	110	6.95821
-156414	MKNK1	260	6.58486
-156414	MKNK2	1800	5.7447
-156414	MLK1	10000	5
-156414	MRCKB	10000	5
-156414	MST1	10000	5
-156414	MST1R	10000	5
-156414	MST2	10000	5
-156414	MST3	10000	5
-156414	MST4	10000	5
-156414	MYLK4	10000	5
-156414	NDR1	10000	5
-156414	NEK1	10000	5
-156414	NEK2	10000	5
-156414	NEK7	10000	5
-156414	OSR1	10000	5
-156414	PAK1	10000	5
-156414	PAK3	10000	5
-156414	PAK4	10000	5
-156414	PAK6	10000	5
-156414	PAK7	10000	5
-156414	PDGFRA	5200	5.28399
-156414	PDPK1	10000	5
-156414	PHKG2	10000	5
-156414	PIM1	10000	5
-156414	PIM2	10000	5
-156414	PKAC-alpha	10000	5
-156414	PKMYT1	10000	5
-156414	PKN1	10000	5
-156414	PKN2	10000	5
-156414	PLK1	10000	5
-156414	PLK2	10000	5
-156414	PLK3	10000	5
-156414	PLK4	10000	5
-156414	PRKCH	10000	5
-156414	PRKCI	10000	5
-156414	PRKCQ	10000	5
-156414	PRKG1	10000	5
-156414	PRKR	10000	5
-156414	PRP4	10000	5
-156414	PYK2	10000	5
-156414	RAF1	10000	5
-156414	RET(V804M)	10000	5
-156414	RIPK1	10000	5
-156414	RIPK2	300	6.52273
-156414	ROCK1	10000	5
-156414	ROCK2	10000	5
-156414	ROS1	10000	5
-156414	RPS6KA5(KinDom.2-C-terminal)	10000	5
-156414	RSK2(KinDom.1-N-terminal)	10000	5
-156414	RSK3(KinDom.2-C-terminal)	10000	5
-156414	S6K1	10000	5
-156414	SLK	1800	5.7447
-156414	SNRK	10000	5
-156414	SRC	1100	5.95857
-156414	SRPK1	10000	5
-156414	SRPK2	10000	5
-156414	STK16	10000	5
-156414	SYK	10000	5
-156414	TAK1	3300	5.48147
-156414	TAOK3	10000	5
-156414	TBK1	10000	5
-156414	TGFBR1	9600	5.01772
-156414	TGFBR2	800	6.09686
-156414	TIE2	10000	5
-156414	TLK2	10000	5
-156414	TNIK	8200	5.08618
-156414	TNK2	10000	5
-156414	TNNI3K	5600	5.2518
-156414	TRKB	10000	5
-156414	TRKC	10000	5
-156414	TTK	10000	5
-156414	TYK2(JH2domain-pseudokinase)	10000	5
-156414	ULK1	10000	5
-156414	ULK2	10000	5
-156414	ULK3	4700	5.32789
-156414	VEGFR2	10000	5
-156414	VRK2	10000	5
-156414	WEE1	10000	5
-156414	WEE2	10000	5
-156414	YANK1	10000	5
-156414	YSK1	10000	5
-156414	ZAK	1200	5.92078
-156414	ZAP70	10000	5
-156414	p38-alpha	10000	5
-156414	p38-beta	10000	5
-156414	p38-delta	10000	5
-156414	p38-gamma	10000	5
-156422	AAK1	10000	5
-156422	ABL1p	10000	5
-156422	ABL2	1300	5.88602
-156422	ACVR1	10000	5
-156422	ACVR2A	10000	5
-156422	ACVR2B	10000	5
-156422	ACVRL1	10000	5
-156422	AKT1	10000	5
-156422	AKT2	10000	5
-156422	ALK	10000	5
-156422	AMPK-alpha1	10000	5
-156422	AMPK-alpha2	10000	5
-156422	ASK1	10000	5
-156422	AURKA	10000	5
-156422	AURKB	10000	5
-156422	AURKC	10000	5
-156422	AXL	10000	5
-156422	BIKE	10000	5
-156422	BMPR1B	10000	5
-156422	BMPR2	10000	5
-156422	BMX	10000	5
-156422	BRAF(V600E)	10000	5
-156422	BRK	10000	5
-156422	CAMK1	10000	5
-156422	CAMK1D	10000	5
-156422	CAMK1G	10000	5
-156422	CAMK2A	10000	5
-156422	CAMK2B	10000	5
-156422	CAMK2D	10000	5
-156422	CAMK2G	10000	5
-156422	CAMK4	10000	5
-156422	CAMKK1	10000	5
-156422	CAMKK2	10000	5
-156422	CASK	10000	5
-156422	CDC2L5	1100	5.95857
-156422	CDK2	10000	5
-156422	CDK4-cyclinD3	10000	5
-156422	CDK5	2000	5.69895
-156422	CDK7	3100	5.50862
-156422	CDK8	220	6.65738
-156422	CDK9	10000	5
-156422	CDKL1	10000	5
-156422	CDKL2	10000	5
-156422	CDKL3	10000	5
-156422	CDKL5	10000	5
-156422	CHEK1	10000	5
-156422	CHEK2	10000	5
-156422	CLK1	10000	5
-156422	CLK2	10000	5
-156422	CLK3	10000	5
-156422	CLK4	10000	5
-156422	CSF1R	8100	5.09151
-156422	CSK	10000	5
-156422	CSNK1A1	10000	5
-156422	CSNK1D	10000	5
-156422	CSNK1E	10000	5
-156422	CSNK1G1	10000	5
-156422	CSNK1G2	10000	5
-156422	CSNK1G3	10000	5
-156422	CSNK2A1	10000	5
-156422	CSNK2A2	10000	5
-156422	DAPK1	10000	5
-156422	DAPK2	10000	5
-156422	DAPK3	10000	5
-156422	DCAMKL1	10000	5
-156422	DDR1	1.9	8.69897
-156422	DDR2	33	7.48017
-156422	DLK	10000	5
-156422	DMPK	10000	5
-156422	DRAK2	10000	5
-156422	DYRK1A	10000	5
-156422	DYRK2	10000	5
-156422	EGFR(T790M)	10000	5
-156422	EPHA2	6200	5.2076
-156422	EPHA3	880	6.05547
-156422	EPHA5	1400	5.85384
-156422	EPHA7	860	6.06545
-156422	EPHA8	270	6.56848
-156422	EPHB1	4900	5.3098
-156422	EPHB2	440	6.35645
-156422	EPHB3	10000	5
-156422	ERBB2	10000	5
-156422	ERBB3	10000	5
-156422	ERBB4	10000	5
-156422	ERK1	10000	5
-156422	ERK2	10000	5
-156422	ERK3	10000	5
-156422	ERK5	10000	5
-156422	ERN1	10000	5
-156422	FAK	7100	5.14874
-156422	FES	10000	5
-156422	FGFR1	4300	5.36652
-156422	FGFR2	10000	5
-156422	FGFR3(G697C)	10000	5
-156422	FGFR4	10000	5
-156422	FLT1	410	6.38711
-156422	FLT3(R834Q)	10000	5
-156422	FYN	10000	5
-156422	GAK	10000	5
-156422	GCN2(KinDom2S808G)	10000	5
-156422	GRK4	10000	5
-156422	GSK3B	10000	5
-156422	HCK	10000	5
-156422	HIPK2	10000	5
-156422	HPK1	10000	5
-156422	IGF1R	10000	5
-156422	IKK-alpha	10000	5
-156422	IKK-beta	10000	5
-156422	INSR	10000	5
-156422	IRAK1	10000	5
-156422	IRAK3	10000	5
-156422	IRAK4	10000	5
-156422	ITK	10000	5
-156422	JAK1(JH2domain-pseudokinase)	10000	5
-156422	JAK2(JH1domain-catalytic)	10000	5
-156422	JAK3(JH1domain-catalytic)	10000	5
-156422	JNK1	9100	5.04095
-156422	JNK2	7.3	8.13077
-156422	JNK3	110	6.95821
-156422	KIT(V559D-V654A)	10000	5
-156422	LCK	1200	5.92078
-156422	LIMK1	10000	5
-156422	LIMK2	10000	5
-156422	LKB1	10000	5
-156422	LOK	12	7.91721
-156422	MAP4K3	10000	5
-156422	MAPKAPK2	10000	5
-156422	MARK1	10000	5
-156422	MARK2	10000	5
-156422	MARK3	10000	5
-156422	MARK4	10000	5
-156422	MEK1	10000	5
-156422	MEK2	10000	5
-156422	MEK4	10000	5
-156422	MEK6	10000	5
-156422	MELK	10000	5
-156422	MERTK	3700	5.43179
-156422	MET(Y1235D)	10000	5
-156422	MKK7	10000	5
-156422	MKNK1	6300	5.20065
-156422	MKNK2	1600	5.79585
-156422	MLK1	10000	5
-156422	MRCKB	910	6.04091
-156422	MST1	10000	5
-156422	MST1R	10000	5
-156422	MST2	10000	5
-156422	MST3	10000	5
-156422	MST4	10000	5
-156422	MYLK4	10000	5
-156422	NDR1	10000	5
-156422	NEK1	10000	5
-156422	NEK2	10000	5
-156422	NEK7	10000	5
-156422	OSR1	10000	5
-156422	PAK1	10000	5
-156422	PAK3	10000	5
-156422	PAK4	10000	5
-156422	PAK6	10000	5
-156422	PAK7	10000	5
-156422	PDGFRA	1200	5.92078
-156422	PDPK1	10000	5
-156422	PHKG2	10000	5
-156422	PIM1	10000	5
-156422	PIM2	10000	5
-156422	PKAC-alpha	10000	5
-156422	PKMYT1	10000	5
-156422	PKN1	10000	5
-156422	PKN2	10000	5
-156422	PLK1	10000	5
-156422	PLK2	10000	5
-156422	PLK3	10000	5
-156422	PLK4	10000	5
-156422	PRKCH	10000	5
-156422	PRKCI	10000	5
-156422	PRKCQ	10000	5
-156422	PRKG1	10000	5
-156422	PRKR	10000	5
-156422	PRP4	10000	5
-156422	PYK2	990	6.00432
-156422	RAF1	10000	5
-156422	RET(V804M)	10000	5
-156422	RIPK1	10000	5
-156422	RIPK2	5800	5.23656
-156422	ROCK1	10000	5
-156422	ROCK2	10000	5
-156422	ROS1	10000	5
-156422	RPS6KA5(KinDom.2-C-terminal)	10000	5
-156422	RSK2(KinDom.1-N-terminal)	10000	5
-156422	RSK3(KinDom.2-C-terminal)	10000	5
-156422	S6K1	10000	5
-156422	SLK	150	6.82362
-156422	SNRK	10000	5
-156422	SRC	10000	5
-156422	SRPK1	10000	5
-156422	SRPK2	10000	5
-156422	STK16	10000	5
-156422	SYK	10000	5
-156422	TAK1	150	6.82362
-156422	TAOK3	10000	5
-156422	TBK1	10000	5
-156422	TGFBR1	10000	5
-156422	TGFBR2	10000	5
-156422	TIE2	20	7.6968
-156422	TLK2	10000	5
-156422	TNIK	140	6.85356
-156422	TNK2	10000	5
-156422	TNNI3K	10000	5
-156422	TRKB	570	6.24405
-156422	TRKC	190	6.72102
-156422	TTK	3300	5.48147
-156422	TYK2(JH2domain-pseudokinase)	10000	5
-156422	ULK1	10000	5
-156422	ULK2	10000	5
-156422	ULK3	10000	5
-156422	VEGFR2	3900	5.40892
-156422	VRK2	10000	5
-156422	WEE1	10000	5
-156422	WEE2	10000	5
-156422	YANK1	10000	5
-156422	YSK1	10000	5
-156422	ZAK	860	6.06545
-156422	ZAP70	10000	5
-156422	p38-alpha	0.45	9.25964
-156422	p38-beta	7.2	8.13668
-156422	p38-delta	78	7.10735
-156422	p38-gamma	2.9	8.52288
-176155	AAK1	10000	5
-176155	ABL1p	10000	5
-176155	ABL2	10000	5
-176155	ACVR1	10000	5
-176155	ACVR2A	10000	5
-176155	ACVR2B	10000	5
-176155	ACVRL1	10000	5
-176155	AKT1	10000	5
-176155	AKT2	10000	5
-176155	ALK	10000	5
-176155	AMPK-alpha1	10000	5
-176155	AMPK-alpha2	10000	5
-176155	ASK1	10000	5
-176155	AURKA	10000	5
-176155	AURKB	10000	5
-176155	AURKC	10000	5
-176155	AXL	10000	5
-176155	BIKE	10000	5
-176155	BMPR1B	3300	5.48147
-176155	BMPR2	10000	5
-176155	BMX	10000	5
-176155	BRAF(V600E)	710	6.14868
-176155	BRK	3900	5.40892
-176155	CAMK1	10000	5
-176155	CAMK1D	10000	5
-176155	CAMK1G	10000	5
-176155	CAMK2A	10000	5
-176155	CAMK2B	10000	5
-176155	CAMK2D	10000	5
-176155	CAMK2G	10000	5
-176155	CAMK4	10000	5
-176155	CAMKK1	10000	5
-176155	CAMKK2	10000	5
-176155	CASK	10000	5
-176155	CDC2L5	10000	5
-176155	CDK2	10000	5
-176155	CDK4-cyclinD3	10000	5
-176155	CDK5	10000	5
-176155	CDK7	10000	5
-176155	CDK8	10000	5
-176155	CDK9	10000	5
-176155	CDKL1	10000	5
-176155	CDKL2	10000	5
-176155	CDKL3	10000	5
-176155	CDKL5	10000	5
-176155	CHEK1	10000	5
-176155	CHEK2	10000	5
-176155	CLK1	10000	5
-176155	CLK2	10000	5
-176155	CLK3	10000	5
-176155	CLK4	10000	5
-176155	CSF1R	10000	5
-176155	CSK	10000	5
-176155	CSNK1A1	75	7.12436
-176155	CSNK1D	37	7.43063
-176155	CSNK1E	100	6.99957
-176155	CSNK1G1	10000	5
-176155	CSNK1G2	10000	5
-176155	CSNK1G3	10000	5
-176155	CSNK2A1	10000	5
-176155	CSNK2A2	10000	5
-176155	DAPK1	10000	5
-176155	DAPK2	10000	5
-176155	DAPK3	10000	5
-176155	DCAMKL1	10000	5
-176155	DDR1	1000	5.99996
-176155	DDR2	5000	5.30102
-176155	DLK	10000	5
-176155	DMPK	10000	5
-176155	DRAK2	10000	5
-176155	DYRK1A	10000	5
-176155	DYRK2	10000	5
-176155	EGFR(T790M)	3200	5.49484
-176155	EPHA2	10000	5
-176155	EPHA3	10000	5
-176155	EPHA5	10000	5
-176155	EPHA7	10000	5
-176155	EPHA8	10000	5
-176155	EPHB1	10000	5
-176155	EPHB2	10000	5
-176155	EPHB3	10000	5
-176155	ERBB2	10000	5
-176155	ERBB3	10000	5
-176155	ERBB4	4800	5.31875
-176155	ERK1	10000	5
-176155	ERK2	10000	5
-176155	ERK3	10000	5
-176155	ERK5	10000	5
-176155	ERN1	10000	5
-176155	FAK	10000	5
-176155	FES	10000	5
-176155	FGFR1	10000	5
-176155	FGFR2	10000	5
-176155	FGFR3(G697C)	10000	5
-176155	FGFR4	10000	5
-176155	FLT1	10000	5
-176155	FLT3(R834Q)	10000	5
-176155	FYN	10000	5
-176155	GAK	19	7.71897
-176155	GCN2(KinDom2S808G)	10000	5
-176155	GRK4	10000	5
-176155	GSK3B	1700	5.76953
-176155	HCK	10000	5
-176155	HIPK2	10000	5
-176155	HPK1	10000	5
-176155	IGF1R	10000	5
-176155	IKK-alpha	10000	5
-176155	IKK-beta	10000	5
-176155	INSR	10000	5
-176155	IRAK1	10000	5
-176155	IRAK3	10000	5
-176155	IRAK4	10000	5
-176155	ITK	10000	5
-176155	JAK1(JH2domain-pseudokinase)	10000	5
-176155	JAK2(JH1domain-catalytic)	10000	5
-176155	JAK3(JH1domain-catalytic)	10000	5
-176155	JNK1	1100	5.95857
-176155	JNK2	130	6.88572
-176155	JNK3	35	7.45469
-176155	KIT(V559D-V654A)	10000	5
-176155	LCK	2800	5.55283
-176155	LIMK1	10000	5
-176155	LIMK2	10000	5
-176155	LKB1	10000	5
-176155	LOK	10000	5
-176155	MAP4K3	10000	5
-176155	MAPKAPK2	10000	5
-176155	MARK1	10000	5
-176155	MARK2	10000	5
-176155	MARK3	10000	5
-176155	MARK4	10000	5
-176155	MEK1	10000	5
-176155	MEK2	9600	5.01772
-176155	MEK4	10000	5
-176155	MEK6	10000	5
-176155	MELK	10000	5
-176155	MERTK	10000	5
-176155	MET(Y1235D)	10000	5
-176155	MKK7	10000	5
-176155	MKNK1	10000	5
-176155	MKNK2	10000	5
-176155	MLK1	10000	5
-176155	MRCKB	2700	5.56862
-176155	MST1	10000	5
-176155	MST1R	10000	5
-176155	MST2	10000	5
-176155	MST3	10000	5
-176155	MST4	10000	5
-176155	MYLK4	10000	5
-176155	NDR1	10000	5
-176155	NEK1	10000	5
-176155	NEK2	10000	5
-176155	NEK7	10000	5
-176155	OSR1	10000	5
-176155	PAK1	10000	5
-176155	PAK3	10000	5
-176155	PAK4	10000	5
-176155	PAK6	10000	5
-176155	PAK7	10000	5
-176155	PDGFRA	10000	5
-176155	PDPK1	10000	5
-176155	PHKG2	10000	5
-176155	PIM1	10000	5
-176155	PIM2	10000	5
-176155	PKAC-alpha	10000	5
-176155	PKMYT1	10000	5
-176155	PKN1	10000	5
-176155	PKN2	10000	5
-176155	PLK1	10000	5
-176155	PLK2	10000	5
-176155	PLK3	10000	5
-176155	PLK4	10000	5
-176155	PRKCH	10000	5
-176155	PRKCI	10000	5
-176155	PRKCQ	10000	5
-176155	PRKG1	10000	5
-176155	PRKR	10000	5
-176155	PRP4	10000	5
-176155	PYK2	10000	5
-176155	RAF1	980	6.00873
-176155	RET(V804M)	10000	5
-176155	RIPK1	10000	5
-176155	RIPK2	24	7.61798
-176155	ROCK1	10000	5
-176155	ROCK2	10000	5
-176155	ROS1	10000	5
-176155	RPS6KA5(KinDom.2-C-terminal)	10000	5
-176155	RSK2(KinDom.1-N-terminal)	10000	5
-176155	RSK3(KinDom.2-C-terminal)	10000	5
-176155	S6K1	10000	5
-176155	SLK	3700	5.43179
-176155	SNRK	10000	5
-176155	SRC	5300	5.27572
-176155	SRPK1	10000	5
-176155	SRPK2	10000	5
-176155	STK16	10000	5
-176155	SYK	10000	5
-176155	TAK1	10000	5
-176155	TAOK3	10000	5
-176155	TBK1	10000	5
-176155	TGFBR1	7100	5.14874
-176155	TGFBR2	1800	5.7447
-176155	TIE2	10000	5
-176155	TLK2	10000	5
-176155	TNIK	820	6.08613
-176155	TNK2	10000	5
-176155	TNNI3K	3500	5.45592
-176155	TRKB	10000	5
-176155	TRKC	10000	5
-176155	TTK	2500	5.60204
-176155	TYK2(JH2domain-pseudokinase)	10000	5
-176155	ULK1	10000	5
-176155	ULK2	10000	5
-176155	ULK3	10000	5
-176155	VEGFR2	10000	5
-176155	VRK2	10000	5
-176155	WEE1	10000	5
-176155	WEE2	10000	5
-176155	YANK1	1300	5.88602
-176155	YSK1	10000	5
-176155	ZAK	4400	5.35654
-176155	ZAP70	10000	5
-176155	p38-alpha	12	7.91721
-176155	p38-beta	70	7.15428
-176155	p38-delta	10000	5
-176155	p38-gamma	1500	5.82388
-176167	AAK1	2700	5.56862
-176167	ABL1p	10000	5
-176167	ABL2	10000	5
-176167	ACVR1	10000	5
-176167	ACVR2A	10000	5
-176167	ACVR2B	10000	5
-176167	ACVRL1	10000	5
-176167	AKT1	10000	5
-176167	AKT2	10000	5
-176167	ALK	10000	5
-176167	AMPK-alpha1	10000	5
-176167	AMPK-alpha2	5000	5.30102
-176167	ASK1	10000	5
-176167	AURKA	10000	5
-176167	AURKB	10000	5
-176167	AURKC	10000	5
-176167	AXL	3300	5.48147
-176167	BIKE	2900	5.53759
-176167	BMPR1B	10000	5
-176167	BMPR2	10000	5
-176167	BMX	10000	5
-176167	BRAF(V600E)	10000	5
-176167	BRK	10000	5
-176167	CAMK1	10000	5
-176167	CAMK1D	10000	5
-176167	CAMK1G	10000	5
-176167	CAMK2A	10000	5
-176167	CAMK2B	10000	5
-176167	CAMK2D	2800	5.55283
-176167	CAMK2G	10000	5
-176167	CAMK4	10000	5
-176167	CAMKK1	10000	5
-176167	CAMKK2	6700	5.17392
-176167	CASK	10000	5
-176167	CDC2L5	10000	5
-176167	CDK2	5000	5.30102
-176167	CDK4-cyclinD3	10000	5
-176167	CDK5	10000	5
-176167	CDK7	2600	5.58501
-176167	CDK8	10000	5
-176167	CDK9	1300	5.88602
-176167	CDKL1	10000	5
-176167	CDKL2	3400	5.46851
-176167	CDKL3	10000	5
-176167	CDKL5	10000	5
-176167	CHEK1	10000	5
-176167	CHEK2	10000	5
-176167	CLK1	510	6.29234
-176167	CLK2	430	6.36643
-176167	CLK3	10000	5
-176167	CLK4	1600	5.79585
-176167	CSF1R	10000	5
-176167	CSK	10000	5
-176167	CSNK1A1	10000	5
-176167	CSNK1D	10000	5
-176167	CSNK1E	10000	5
-176167	CSNK1G1	10000	5
-176167	CSNK1G2	10000	5
-176167	CSNK1G3	10000	5
-176167	CSNK2A1	10000	5
-176167	CSNK2A2	10000	5
-176167	DAPK1	10000	5
-176167	DAPK2	10000	5
-176167	DAPK3	10000	5
-176167	DCAMKL1	10000	5
-176167	DDR1	10000	5
-176167	DDR2	10000	5
-176167	DLK	10000	5
-176167	DMPK	2200	5.65756
-176167	DRAK2	10000	5
-176167	DYRK1A	160	6.79561
-176167	DYRK2	10000	5
-176167	EGFR(T790M)	10000	5
-176167	EPHA2	10000	5
-176167	EPHA3	10000	5
-176167	EPHA5	10000	5
-176167	EPHA7	10000	5
-176167	EPHA8	10000	5
-176167	EPHB1	10000	5
-176167	EPHB2	10000	5
-176167	EPHB3	10000	5
-176167	ERBB2	10000	5
-176167	ERBB3	10000	5
-176167	ERBB4	10000	5
-176167	ERK1	10000	5
-176167	ERK2	10000	5
-176167	ERK3	10000	5
-176167	ERK5	10000	5
-176167	ERN1	10000	5
-176167	FAK	10000	5
-176167	FES	10000	5
-176167	FGFR1	4000	5.39793
-176167	FGFR2	10000	5
-176167	FGFR3(G697C)	10000	5
-176167	FGFR4	10000	5
-176167	FLT1	10000	5
-176167	FLT3(R834Q)	1800	5.7447
-176167	FYN	10000	5
-176167	GAK	10000	5
-176167	GCN2(KinDom2S808G)	10000	5
-176167	GRK4	10000	5
-176167	GSK3B	8.3	8.07572
-176167	HCK	10000	5
-176167	HIPK2	720	6.14261
-176167	HPK1	1800	5.7447
-176167	IGF1R	10000	5
-176167	IKK-alpha	10000	5
-176167	IKK-beta	10000	5
-176167	INSR	10000	5
-176167	IRAK1	10000	5
-176167	IRAK3	10000	5
-176167	IRAK4	10000	5
-176167	ITK	10000	5
-176167	JAK1(JH2domain-pseudokinase)	10000	5
-176167	JAK2(JH1domain-catalytic)	10000	5
-176167	JAK3(JH1domain-catalytic)	1700	5.76953
-176167	JNK1	10000	5
-176167	JNK2	10000	5
-176167	JNK3	10000	5
-176167	KIT(V559D-V654A)	10000	5
-176167	LCK	10000	5
-176167	LIMK1	10000	5
-176167	LIMK2	10000	5
-176167	LKB1	10000	5
-176167	LOK	10000	5
-176167	MAP4K3	10000	5
-176167	MAPKAPK2	10000	5
-176167	MARK1	10000	5
-176167	MARK2	10000	5
-176167	MARK3	10000	5
-176167	MARK4	10000	5
-176167	MEK1	10000	5
-176167	MEK2	10000	5
-176167	MEK4	10000	5
-176167	MEK6	10000	5
-176167	MELK	5600	5.2518
-176167	MERTK	10000	5
-176167	MET(Y1235D)	10000	5
-176167	MKK7	10000	5
-176167	MKNK1	10000	5
-176167	MKNK2	10000	5
-176167	MLK1	10000	5
-176167	MRCKB	10000	5
-176167	MST1	10000	5
-176167	MST1R	10000	5
-176167	MST2	1900	5.72122
-176167	MST3	10000	5
-176167	MST4	6900	5.16114
-176167	MYLK4	230	6.63808
-176167	NDR1	10000	5
-176167	NEK1	10000	5
-176167	NEK2	10000	5
-176167	NEK7	10000	5
-176167	OSR1	10000	5
-176167	PAK1	10000	5
-176167	PAK3	4300	5.36652
-176167	PAK4	10000	5
-176167	PAK6	10000	5
-176167	PAK7	10000	5
-176167	PDGFRA	10000	5
-176167	PDPK1	10000	5
-176167	PHKG2	10000	5
-176167	PIM1	200	6.69875
-176167	PIM2	870	6.06043
-176167	PKAC-alpha	330	6.48135
-176167	PKMYT1	10000	5
-176167	PKN1	5100	5.29242
-176167	PKN2	10000	5
-176167	PLK1	10000	5
-176167	PLK2	10000	5
-176167	PLK3	10000	5
-176167	PLK4	10000	5
-176167	PRKCH	46	7.3363
-176167	PRKCI	10000	5
-176167	PRKCQ	36	7.44249
-176167	PRKG1	1100	5.95857
-176167	PRKR	10000	5
-176167	PRP4	10000	5
-176167	PYK2	10000	5
-176167	RAF1	10000	5
-176167	RET(V804M)	10000	5
-176167	RIPK1	10000	5
-176167	RIPK2	10000	5
-176167	ROCK1	10000	5
-176167	ROCK2	10000	5
-176167	ROS1	10000	5
-176167	RPS6KA5(KinDom.2-C-terminal)	10000	5
-176167	RSK2(KinDom.1-N-terminal)	87	7.05998
-176167	RSK3(KinDom.2-C-terminal)	10000	5
-176167	S6K1	1800	5.7447
-176167	SLK	3100	5.50862
-176167	SNRK	10000	5
-176167	SRC	10000	5
-176167	SRPK1	10000	5
-176167	SRPK2	10000	5
-176167	STK16	2500	5.60204
-176167	SYK	10000	5
-176167	TAK1	10000	5
-176167	TAOK3	10000	5
-176167	TBK1	10000	5
-176167	TGFBR1	10000	5
-176167	TGFBR2	10000	5
-176167	TIE2	10000	5
-176167	TLK2	1400	5.85384
-176167	TNIK	10000	5
-176167	TNK2	10000	5
-176167	TNNI3K	10000	5
-176167	TRKB	10000	5
-176167	TRKC	10000	5
-176167	TTK	10000	5
-176167	TYK2(JH2domain-pseudokinase)	10000	5
-176167	ULK1	10000	5
-176167	ULK2	10000	5
-176167	ULK3	10000	5
-176167	VEGFR2	10000	5
-176167	VRK2	10000	5
-176167	WEE1	10000	5
-176167	WEE2	10000	5
-176167	YANK1	10000	5
-176167	YSK1	10000	5
-176167	ZAK	10000	5
-176167	ZAP70	10000	5
-176167	p38-alpha	10000	5
-176167	p38-beta	10000	5
-176167	p38-delta	10000	5
-176167	p38-gamma	10000	5
-176870	AAK1	1200	5.92078
-176870	ABL1p	8200	5.08618
-176870	ABL2	200	6.69875
-176870	ACVR1	10000	5
-176870	ACVR2A	10000	5
-176870	ACVR2B	10000	5
-176870	ACVRL1	10000	5
-176870	AKT1	10000	5
-176870	AKT2	10000	5
-176870	ALK	1200	5.92078
-176870	AMPK-alpha1	10000	5
-176870	AMPK-alpha2	10000	5
-176870	ASK1	10000	5
-176870	AURKA	2200	5.65756
-176870	AURKB	1400	5.85384
-176870	AURKC	600	6.22178
-176870	AXL	4000	5.39793
-176870	BIKE	1200	5.92078
-176870	BMPR1B	10000	5
-176870	BMPR2	10000	5
-176870	BMX	10000	5
-176870	BRAF(V600E)	10000	5
-176870	BRK	10000	5
-176870	CAMK1	10000	5
-176870	CAMK1D	10000	5
-176870	CAMK1G	10000	5
-176870	CAMK2A	10000	5
-176870	CAMK2B	10000	5
-176870	CAMK2D	6400	5.19381
-176870	CAMK2G	10000	5
-176870	CAMK4	10000	5
-176870	CAMKK1	10000	5
-176870	CAMKK2	10000	5
-176870	CASK	10000	5
-176870	CDC2L5	10000	5
-176870	CDK2	10000	5
-176870	CDK4-cyclinD3	10000	5
-176870	CDK5	10000	5
-176870	CDK7	10000	5
-176870	CDK8	10000	5
-176870	CDK9	10000	5
-176870	CDKL1	10000	5
-176870	CDKL2	10000	5
-176870	CDKL3	10000	5
-176870	CDKL5	10000	5
-176870	CHEK1	10000	5
-176870	CHEK2	10000	5
-176870	CLK1	10000	5
-176870	CLK2	10000	5
-176870	CLK3	10000	5
-176870	CLK4	10000	5
-176870	CSF1R	10000	5
-176870	CSK	9600	5.01772
-176870	CSNK1A1	10000	5
-176870	CSNK1D	3500	5.45592
-176870	CSNK1E	500	6.30094
-176870	CSNK1G1	10000	5
-176870	CSNK1G2	10000	5
-176870	CSNK1G3	10000	5
-176870	CSNK2A1	10000	5
-176870	CSNK2A2	10000	5
-176870	DAPK1	10000	5
-176870	DAPK2	10000	5
-176870	DAPK3	6000	5.22184
-176870	DCAMKL1	10000	5
-176870	DDR1	790	6.10232
-176870	DDR2	10000	5
-176870	DLK	10000	5
-176870	DMPK	2900	5.53759
-176870	DRAK2	9400	5.02687
-176870	DYRK1A	10000	5
-176870	DYRK2	1300	5.88602
-176870	EGFR(T790M)	190	6.72102
-176870	EPHA2	10000	5
-176870	EPHA3	2400	5.61977
-176870	EPHA5	710	6.14868
-176870	EPHA7	1400	5.85384
-176870	EPHA8	940	6.02683
-176870	EPHB1	1100	5.95857
-176870	EPHB2	10000	5
-176870	EPHB3	10000	5
-176870	ERBB2	2900	5.53759
-176870	ERBB3	1100	5.95857
-176870	ERBB4	230	6.63808
-176870	ERK1	10000	5
-176870	ERK2	10000	5
-176870	ERK3	10000	5
-176870	ERK5	10000	5
-176870	ERN1	10000	5
-176870	FAK	10000	5
-176870	FES	10000	5
-176870	FGFR1	10000	5
-176870	FGFR2	10000	5
-176870	FGFR3(G697C)	10000	5
-176870	FGFR4	10000	5
-176870	FLT1	4400	5.35654
-176870	FLT3(R834Q)	10000	5
-176870	FYN	10000	5
-176870	GAK	3.1	8.49485
-176870	GCN2(KinDom2S808G)	4400	5.35654
-176870	GRK4	7300	5.13667
-176870	GSK3B	10000	5
-176870	HCK	1800	5.7447
-176870	HIPK2	10000	5
-176870	HPK1	10000	5
-176870	IGF1R	10000	5
-176870	IKK-alpha	10000	5
-176870	IKK-beta	10000	5
-176870	INSR	10000	5
-176870	IRAK1	10000	5
-176870	IRAK3	10000	5
-176870	IRAK4	10000	5
-176870	ITK	10000	5
-176870	JAK1(JH2domain-pseudokinase)	10000	5
-176870	JAK2(JH1domain-catalytic)	3700	5.43179
-176870	JAK3(JH1domain-catalytic)	700	6.15484
-176870	JNK1	10000	5
-176870	JNK2	2000	5.69895
-176870	JNK3	4300	5.36652
-176870	KIT(V559D-V654A)	10000	5
-176870	LCK	250	6.60189
-176870	LIMK1	10000	5
-176870	LIMK2	10000	5
-176870	LKB1	10000	5
-176870	LOK	19	7.71897
-176870	MAP4K3	10000	5
-176870	MAPKAPK2	10000	5
-176870	MARK1	10000	5
-176870	MARK2	10000	5
-176870	MARK3	10000	5
-176870	MARK4	10000	5
-176870	MEK1	10000	5
-176870	MEK2	10000	5
-176870	MEK4	10000	5
-176870	MEK6	10000	5
-176870	MELK	10000	5
-176870	MERTK	980	6.00873
-176870	MET(Y1235D)	3800	5.4202
-176870	MKK7	10000	5
-176870	MKNK1	690	6.16109
-176870	MKNK2	1000	5.99996
-176870	MLK1	10000	5
-176870	MRCKB	10000	5
-176870	MST1	10000	5
-176870	MST1R	10000	5
-176870	MST2	10000	5
-176870	MST3	10000	5
-176870	MST4	10000	5
-176870	MYLK4	10000	5
-176870	NDR1	10000	5
-176870	NEK1	10000	5
-176870	NEK2	10000	5
-176870	NEK7	10000	5
-176870	OSR1	10000	5
-176870	PAK1	10000	5
-176870	PAK3	10000	5
-176870	PAK4	10000	5
-176870	PAK6	10000	5
-176870	PAK7	10000	5
-176870	PDGFRA	1800	5.7447
-176870	PDPK1	10000	5
-176870	PHKG2	10000	5
-176870	PIM1	10000	5
-176870	PIM2	10000	5
-176870	PKAC-alpha	10000	5
-176870	PKMYT1	10000	5
-176870	PKN1	10000	5
-176870	PKN2	10000	5
-176870	PLK1	10000	5
-176870	PLK2	10000	5
-176870	PLK3	10000	5
-176870	PLK4	1900	5.72122
-176870	PRKCH	10000	5
-176870	PRKCI	10000	5
-176870	PRKCQ	10000	5
-176870	PRKG1	10000	5
-176870	PRKR	1300	5.88602
-176870	PRP4	10000	5
-176870	PYK2	10000	5
-176870	RAF1	10000	5
-176870	RET(V804M)	10000	5
-176870	RIPK1	10000	5
-176870	RIPK2	680	6.16743
-176870	ROCK1	10000	5
-176870	ROCK2	10000	5
-176870	ROS1	10000	5
-176870	RPS6KA5(KinDom.2-C-terminal)	10000	5
-176870	RSK2(KinDom.1-N-terminal)	10000	5
-176870	RSK3(KinDom.2-C-terminal)	10000	5
-176870	S6K1	10000	5
-176870	SLK	26	7.58336
-176870	SNRK	10000	5
-176870	SRC	700	6.15484
-176870	SRPK1	10000	5
-176870	SRPK2	10000	5
-176870	STK16	10000	5
-176870	SYK	10000	5
-176870	TAK1	10000	5
-176870	TAOK3	10000	5
-176870	TBK1	3100	5.50862
-176870	TGFBR1	10000	5
-176870	TGFBR2	10000	5
-176870	TIE2	10000	5
-176870	TLK2	10000	5
-176870	TNIK	4500	5.34678
-176870	TNK2	10000	5
-176870	TNNI3K	570	6.24405
-176870	TRKB	10000	5
-176870	TRKC	10000	5
-176870	TTK	3700	5.43179
-176870	TYK2(JH2domain-pseudokinase)	10000	5
-176870	ULK1	10000	5
-176870	ULK2	10000	5
-176870	ULK3	920	6.03616
-176870	VEGFR2	5700	5.24412
-176870	VRK2	10000	5
-176870	WEE1	10000	5
-176870	WEE2	10000	5
-176870	YANK1	10000	5
-176870	YSK1	10000	5
-176870	ZAK	10000	5
-176870	ZAP70	10000	5
-176870	p38-alpha	10000	5
-176870	p38-beta	10000	5
-176870	p38-delta	10000	5
-176870	p38-gamma	10000	5
-208908	AAK1	10000	5
-208908	ABL1p	10000	5
-208908	ABL2	10000	5
-208908	ACVR1	10000	5
-208908	ACVR2A	10000	5
-208908	ACVR2B	10000	5
-208908	ACVRL1	10000	5
-208908	AKT1	10000	5
-208908	AKT2	10000	5
-208908	ALK	10000	5
-208908	AMPK-alpha1	10000	5
-208908	AMPK-alpha2	10000	5
-208908	ASK1	10000	5
-208908	AURKA	10000	5
-208908	AURKB	10000	5
-208908	AURKC	10000	5
-208908	AXL	10000	5
-208908	BIKE	10000	5
-208908	BMPR1B	10000	5
-208908	BMPR2	10000	5
-208908	BMX	10000	5
-208908	BRAF(V600E)	10000	5
-208908	BRK	10000	5
-208908	CAMK1	10000	5
-208908	CAMK1D	10000	5
-208908	CAMK1G	10000	5
-208908	CAMK2A	10000	5
-208908	CAMK2B	10000	5
-208908	CAMK2D	10000	5
-208908	CAMK2G	10000	5
-208908	CAMK4	10000	5
-208908	CAMKK1	10000	5
-208908	CAMKK2	10000	5
-208908	CASK	10000	5
-208908	CDC2L5	10000	5
-208908	CDK2	10000	5
-208908	CDK4-cyclinD3	10000	5
-208908	CDK5	10000	5
-208908	CDK7	10000	5
-208908	CDK8	10000	5
-208908	CDK9	10000	5
-208908	CDKL1	10000	5
-208908	CDKL2	10000	5
-208908	CDKL3	10000	5
-208908	CDKL5	10000	5
-208908	CHEK1	10000	5
-208908	CHEK2	10000	5
-208908	CLK1	10000	5
-208908	CLK2	10000	5
-208908	CLK3	10000	5
-208908	CLK4	10000	5
-208908	CSF1R	10000	5
-208908	CSK	10000	5
-208908	CSNK1A1	10000	5
-208908	CSNK1D	10000	5
-208908	CSNK1E	10000	5
-208908	CSNK1G1	10000	5
-208908	CSNK1G2	10000	5
-208908	CSNK1G3	10000	5
-208908	CSNK2A1	10000	5
-208908	CSNK2A2	10000	5
-208908	DAPK1	10000	5
-208908	DAPK2	10000	5
-208908	DAPK3	10000	5
-208908	DCAMKL1	10000	5
-208908	DDR1	10000	5
-208908	DDR2	10000	5
-208908	DLK	10000	5
-208908	DMPK	10000	5
-208908	DRAK2	10000	5
-208908	DYRK1A	10000	5
-208908	DYRK2	10000	5
-208908	EGFR(T790M)	10000	5
-208908	EPHA2	10000	5
-208908	EPHA3	10000	5
-208908	EPHA5	10000	5
-208908	EPHA7	10000	5
-208908	EPHA8	10000	5
-208908	EPHB1	10000	5
-208908	EPHB2	10000	5
-208908	EPHB3	10000	5
-208908	ERBB2	7	8.14874
-208908	ERBB3	5500	5.25963
-208908	ERBB4	54	7.2668
-208908	ERK1	10000	5
-208908	ERK2	10000	5
-208908	ERK3	10000	5
-208908	ERK5	10000	5
-208908	ERN1	10000	5
-208908	FAK	10000	5
-208908	FES	10000	5
-208908	FGFR1	10000	5
-208908	FGFR2	10000	5
-208908	FGFR3(G697C)	10000	5
-208908	FGFR4	10000	5
-208908	FLT1	10000	5
-208908	FLT3(R834Q)	10000	5
-208908	FYN	10000	5
-208908	GAK	10000	5
-208908	GCN2(KinDom2S808G)	10000	5
-208908	GRK4	10000	5
-208908	GSK3B	10000	5
-208908	HCK	10000	5
-208908	HIPK2	10000	5
-208908	HPK1	10000	5
-208908	IGF1R	10000	5
-208908	IKK-alpha	10000	5
-208908	IKK-beta	10000	5
-208908	INSR	10000	5
-208908	IRAK1	10000	5
-208908	IRAK3	10000	5
-208908	IRAK4	10000	5
-208908	ITK	10000	5
-208908	JAK1(JH2domain-pseudokinase)	10000	5
-208908	JAK2(JH1domain-catalytic)	10000	5
-208908	JAK3(JH1domain-catalytic)	10000	5
-208908	JNK1	10000	5
-208908	JNK2	10000	5
-208908	JNK3	10000	5
-208908	KIT(V559D-V654A)	10000	5
-208908	LCK	10000	5
-208908	LIMK1	10000	5
-208908	LIMK2	10000	5
-208908	LKB1	10000	5
-208908	LOK	4400	5.35654
-208908	MAP4K3	10000	5
-208908	MAPKAPK2	10000	5
-208908	MARK1	10000	5
-208908	MARK2	10000	5
-208908	MARK3	10000	5
-208908	MARK4	10000	5
-208908	MEK1	10000	5
-208908	MEK2	10000	5
-208908	MEK4	10000	5
-208908	MEK6	10000	5
-208908	MELK	10000	5
-208908	MERTK	10000	5
-208908	MET(Y1235D)	10000	5
-208908	MKK7	4400	5.35654
-208908	MKNK1	10000	5
-208908	MKNK2	10000	5
-208908	MLK1	10000	5
-208908	MRCKB	10000	5
-208908	MST1	10000	5
-208908	MST1R	10000	5
-208908	MST2	10000	5
-208908	MST3	10000	5
-208908	MST4	10000	5
-208908	MYLK4	10000	5
-208908	NDR1	10000	5
-208908	NEK1	10000	5
-208908	NEK2	10000	5
-208908	NEK7	10000	5
-208908	OSR1	10000	5
-208908	PAK1	10000	5
-208908	PAK3	10000	5
-208908	PAK4	10000	5
-208908	PAK6	10000	5
-208908	PAK7	10000	5
-208908	PDGFRA	10000	5
-208908	PDPK1	10000	5
-208908	PHKG2	10000	5
-208908	PIM1	10000	5
-208908	PIM2	10000	5
-208908	PKAC-alpha	10000	5
-208908	PKMYT1	10000	5
-208908	PKN1	10000	5
-208908	PKN2	10000	5
-208908	PLK1	10000	5
-208908	PLK2	10000	5
-208908	PLK3	10000	5
-208908	PLK4	10000	5
-208908	PRKCH	10000	5
-208908	PRKCI	10000	5
-208908	PRKCQ	10000	5
-208908	PRKG1	10000	5
-208908	PRKR	10000	5
-208908	PRP4	10000	5
-208908	PYK2	10000	5
-208908	RAF1	10000	5
-208908	RET(V804M)	10000	5
-208908	RIPK1	10000	5
-208908	RIPK2	3600	5.44369
-208908	ROCK1	10000	5
-208908	ROCK2	10000	5
-208908	ROS1	10000	5
-208908	RPS6KA5(KinDom.2-C-terminal)	10000	5
-208908	RSK2(KinDom.1-N-terminal)	10000	5
-208908	RSK3(KinDom.2-C-terminal)	10000	5
-208908	S6K1	10000	5
-208908	SLK	3300	5.48147
-208908	SNRK	10000	5
-208908	SRC	10000	5
-208908	SRPK1	10000	5
-208908	SRPK2	10000	5
-208908	STK16	10000	5
-208908	SYK	10000	5
-208908	TAK1	10000	5
-208908	TAOK3	10000	5
-208908	TBK1	10000	5
-208908	TGFBR1	10000	5
-208908	TGFBR2	10000	5
-208908	TIE2	10000	5
-208908	TLK2	10000	5
-208908	TNIK	10000	5
-208908	TNK2	10000	5
-208908	TNNI3K	10000	5
-208908	TRKB	10000	5
-208908	TRKC	10000	5
-208908	TTK	10000	5
-208908	TYK2(JH2domain-pseudokinase)	10000	5
-208908	ULK1	10000	5
-208908	ULK2	10000	5
-208908	ULK3	10000	5
-208908	VEGFR2	10000	5
-208908	VRK2	10000	5
-208908	WEE1	10000	5
-208908	WEE2	10000	5
-208908	YANK1	10000	5
-208908	YSK1	10000	5
-208908	ZAK	10000	5
-208908	ZAP70	10000	5
-208908	p38-alpha	10000	5
-208908	p38-beta	10000	5
-208908	p38-delta	10000	5
-208908	p38-gamma	10000	5
-216239	AAK1	10000	5
-216239	ABL1p	7100	5.14874
-216239	ABL2	2900	5.53759
-216239	ACVR1	10000	5
-216239	ACVR2A	10000	5
-216239	ACVR2B	10000	5
-216239	ACVRL1	10000	5
-216239	AKT1	10000	5
-216239	AKT2	10000	5
-216239	ALK	10000	5
-216239	AMPK-alpha1	10000	5
-216239	AMPK-alpha2	10000	5
-216239	ASK1	10000	5
-216239	AURKA	10000	5
-216239	AURKB	440	6.35645
-216239	AURKC	210	6.67757
-216239	AXL	4500	5.34678
-216239	BIKE	10000	5
-216239	BMPR1B	10000	5
-216239	BMPR2	10000	5
-216239	BMX	10000	5
-216239	BRAF(V600E)	540	6.26753
-216239	BRK	10000	5
-216239	CAMK1	10000	5
-216239	CAMK1D	10000	5
-216239	CAMK1G	10000	5
-216239	CAMK2A	10000	5
-216239	CAMK2B	10000	5
-216239	CAMK2D	10000	5
-216239	CAMK2G	10000	5
-216239	CAMK4	10000	5
-216239	CAMKK1	10000	5
-216239	CAMKK2	10000	5
-216239	CASK	10000	5
-216239	CDC2L5	10000	5
-216239	CDK2	8700	5.06048
-216239	CDK4-cyclinD3	10000	5
-216239	CDK5	8300	5.08092
-216239	CDK7	140	6.85356
-216239	CDK8	310	6.5085
-216239	CDK9	10000	5
-216239	CDKL1	10000	5
-216239	CDKL2	130	6.88572
-216239	CDKL3	490	6.30972
-216239	CDKL5	10000	5
-216239	CHEK1	10000	5
-216239	CHEK2	10000	5
-216239	CLK1	7500	5.12493
-216239	CLK2	10000	5
-216239	CLK3	10000	5
-216239	CLK4	10000	5
-216239	CSF1R	28	7.55129
-216239	CSK	10000	5
-216239	CSNK1A1	10000	5
-216239	CSNK1D	10000	5
-216239	CSNK1E	10000	5
-216239	CSNK1G1	10000	5
-216239	CSNK1G2	10000	5
-216239	CSNK1G3	10000	5
-216239	CSNK2A1	10000	5
-216239	CSNK2A2	10000	5
-216239	DAPK1	10000	5
-216239	DAPK2	10000	5
-216239	DAPK3	10000	5
-216239	DCAMKL1	10000	5
-216239	DDR1	1.5	8.79588
-216239	DDR2	6.6	8.17393
-216239	DLK	10000	5
-216239	DMPK	10000	5
-216239	DRAK2	10000	5
-216239	DYRK1A	10000	5
-216239	DYRK2	10000	5
-216239	EGFR(T790M)	10000	5
-216239	EPHA2	2000	5.69895
-216239	EPHA3	1900	5.72122
-216239	EPHA5	3500	5.45592
-216239	EPHA7	5300	5.27572
-216239	EPHA8	2400	5.61977
-216239	EPHB1	3000	5.52286
-216239	EPHB2	1900	5.72122
-216239	EPHB3	10000	5
-216239	ERBB2	10000	5
-216239	ERBB3	10000	5
-216239	ERBB4	10000	5
-216239	ERK1	10000	5
-216239	ERK2	10000	5
-216239	ERK3	10000	5
-216239	ERK5	10000	5
-216239	ERN1	10000	5
-216239	FAK	10000	5
-216239	FES	10000	5
-216239	FGFR1	2800	5.55283
-216239	FGFR2	2700	5.56862
-216239	FGFR3(G697C)	5900	5.22914
-216239	FGFR4	10000	5
-216239	FLT1	31	7.50724
-216239	FLT3(R834Q)	82	7.08566
-216239	FYN	8400	5.07572
-216239	GAK	10000	5
-216239	GCN2(KinDom2S808G)	10000	5
-216239	GRK4	10000	5
-216239	GSK3B	10000	5
-216239	HCK	8500	5.07058
-216239	HIPK2	1700	5.76953
-216239	HPK1	4800	5.31875
-216239	IGF1R	10000	5
-216239	IKK-alpha	10000	5
-216239	IKK-beta	10000	5
-216239	INSR	10000	5
-216239	IRAK1	10000	5
-216239	IRAK3	10000	5
-216239	IRAK4	10000	5
-216239	ITK	10000	5
-216239	JAK1(JH2domain-pseudokinase)	10000	5
-216239	JAK2(JH1domain-catalytic)	10000	5
-216239	JAK3(JH1domain-catalytic)	7300	5.13667
-216239	JNK1	10000	5
-216239	JNK2	7400	5.13076
-216239	JNK3	10000	5
-216239	KIT(V559D-V654A)	430	6.36643
-216239	LCK	2700	5.56862
-216239	LIMK1	1600	5.79585
-216239	LIMK2	9600	5.01772
-216239	LKB1	10000	5
-216239	LOK	150	6.82362
-216239	MAP4K3	10000	5
-216239	MAPKAPK2	10000	5
-216239	MARK1	10000	5
-216239	MARK2	10000	5
-216239	MARK3	10000	5
-216239	MARK4	10000	5
-216239	MEK1	10000	5
-216239	MEK2	10000	5
-216239	MEK4	10000	5
-216239	MEK6	10000	5
-216239	MELK	10000	5
-216239	MERTK	3600	5.44369
-216239	MET(Y1235D)	10000	5
-216239	MKK7	10000	5
-216239	MKNK1	230	6.63808
-216239	MKNK2	130	6.88572
-216239	MLK1	10000	5
-216239	MRCKB	10000	5
-216239	MST1	10000	5
-216239	MST1R	10000	5
-216239	MST2	10000	5
-216239	MST3	10000	5
-216239	MST4	10000	5
-216239	MYLK4	10000	5
-216239	NDR1	10000	5
-216239	NEK1	10000	5
-216239	NEK2	10000	5
-216239	NEK7	10000	5
-216239	OSR1	10000	5
-216239	PAK1	10000	5
-216239	PAK3	10000	5
-216239	PAK4	10000	5
-216239	PAK6	10000	5
-216239	PAK7	10000	5
-216239	PDGFRA	62	7.20691
-216239	PDPK1	10000	5
-216239	PHKG2	10000	5
-216239	PIM1	10000	5
-216239	PIM2	10000	5
-216239	PKAC-alpha	10000	5
-216239	PKMYT1	10000	5
-216239	PKN1	10000	5
-216239	PKN2	10000	5
-216239	PLK1	10000	5
-216239	PLK2	10000	5
-216239	PLK3	10000	5
-216239	PLK4	4500	5.34678
-216239	PRKCH	10000	5
-216239	PRKCI	10000	5
-216239	PRKCQ	10000	5
-216239	PRKG1	10000	5
-216239	PRKR	10000	5
-216239	PRP4	10000	5
-216239	PYK2	10000	5
-216239	RAF1	230	6.63808
-216239	RET(V804M)	39	7.40782
-216239	RIPK1	10000	5
-216239	RIPK2	1300	5.88602
-216239	ROCK1	10000	5
-216239	ROCK2	10000	5
-216239	ROS1	10000	5
-216239	RPS6KA5(KinDom.2-C-terminal)	10000	5
-216239	RSK2(KinDom.1-N-terminal)	10000	5
-216239	RSK3(KinDom.2-C-terminal)	10000	5
-216239	S6K1	10000	5
-216239	SLK	1000	5.99996
-216239	SNRK	10000	5
-216239	SRC	10000	5
-216239	SRPK1	10000	5
-216239	SRPK2	10000	5
-216239	STK16	10000	5
-216239	SYK	10000	5
-216239	TAK1	690	6.16109
-216239	TAOK3	2700	5.56862
-216239	TBK1	10000	5
-216239	TGFBR1	10000	5
-216239	TGFBR2	6900	5.16114
-216239	TIE2	2100	5.67776
-216239	TLK2	10000	5
-216239	TNIK	7900	5.10237
-216239	TNK2	10000	5
-216239	TNNI3K	280	6.55269
-216239	TRKB	2100	5.67776
-216239	TRKC	600	6.22178
-216239	TTK	3500	5.45592
-216239	TYK2(JH2domain-pseudokinase)	10000	5
-216239	ULK1	10000	5
-216239	ULK2	10000	5
-216239	ULK3	10000	5
-216239	VEGFR2	59	7.22841
-216239	VRK2	10000	5
-216239	WEE1	10000	5
-216239	WEE2	10000	5
-216239	YANK1	10000	5
-216239	YSK1	10000	5
-216239	ZAK	6.3	8.19382
-216239	ZAP70	10000	5
-216239	p38-alpha	370	6.43168
-216239	p38-beta	230	6.63808
-216239	p38-delta	6600	5.18045
-216239	p38-gamma	7600	5.11918
-447077	AAK1	10000	5
-447077	ABL1p	2100	5.67776
-447077	ABL2	0.69	9.10237
-447077	ACVR1	160	6.79561
-447077	ACVR2A	10	7.99568
-447077	ACVR2B	9.1	8.03621
-447077	ACVRL1	69	7.16052
-447077	AKT1	10000	5
-447077	AKT2	10000	5
-447077	ALK	10000	5
-447077	AMPK-alpha1	10000	5
-447077	AMPK-alpha2	10000	5
-447077	ASK1	10000	5
-447077	AURKA	10000	5
-447077	AURKB	10000	5
-447077	AURKC	5100	5.29242
-447077	AXL	10000	5
-447077	BIKE	10000	5
-447077	BMPR1B	4	8.38722
-447077	BMPR2	10000	5
-447077	BMX	32	7.49349
-447077	BRAF(V600E)	5.7	8.23657
-447077	BRK	48	7.31785
-447077	CAMK1	10000	5
-447077	CAMK1D	10000	5
-447077	CAMK1G	10000	5
-447077	CAMK2A	10000	5
-447077	CAMK2B	10000	5
-447077	CAMK2D	10000	5
-447077	CAMK2G	10000	5
-447077	CAMK4	10000	5
-447077	CAMKK1	10000	5
-447077	CAMKK2	10000	5
-447077	CASK	10000	5
-447077	CDC2L5	10000	5
-447077	CDK2	10000	5
-447077	CDK4-cyclinD3	10000	5
-447077	CDK5	10000	5
-447077	CDK7	10000	5
-447077	CDK8	10000	5
-447077	CDK9	10000	5
-447077	CDKL1	10000	5
-447077	CDKL2	10000	5
-447077	CDKL3	10000	5
-447077	CDKL5	10000	5
-447077	CHEK1	10000	5
-447077	CHEK2	10000	5
-447077	CLK1	10000	5
-447077	CLK2	10000	5
-447077	CLK3	10000	5
-447077	CLK4	10000	5
-447077	CSF1R	0.67	9.11351
-447077	CSK	60	7.22113
-447077	CSNK1A1	10000	5
-447077	CSNK1D	10000	5
-447077	CSNK1E	10000	5
-447077	CSNK1G1	10000	5
-447077	CSNK1G2	10000	5
-447077	CSNK1G3	10000	5
-447077	CSNK2A1	10000	5
-447077	CSNK2A2	10000	5
-447077	DAPK1	10000	5
-447077	DAPK2	10000	5
-447077	DAPK3	10000	5
-447077	DCAMKL1	10000	5
-447077	DDR1	2.4	8.60206
-447077	DDR2	12	7.91721
-447077	DLK	10000	5
-447077	DMPK	10000	5
-447077	DRAK2	10000	5
-447077	DYRK1A	10000	5
-447077	DYRK2	10000	5
-447077	EGFR(T790M)	10000	5
-447077	EPHA2	3.8	8.40894
-447077	EPHA3	7.6	8.11351
-447077	EPHA5	14	7.85078
-447077	EPHA7	10000	5
-447077	EPHA8	5.9	8.22185
-447077	EPHB1	4.4	8.34679
-447077	EPHB2	19	7.71897
-447077	EPHB3	340	6.46839
-447077	ERBB2	10000	5
-447077	ERBB3	140	6.85356
-447077	ERBB4	940	6.02683
-447077	ERK1	10000	5
-447077	ERK2	10000	5
-447077	ERK3	170	6.7693
-447077	ERK5	10000	5
-447077	ERN1	10000	5
-447077	FAK	10000	5
-447077	FES	680	6.16743
-447077	FGFR1	62	7.20691
-447077	FGFR2	31	7.50724
-447077	FGFR3(G697C)	48	7.31785
-447077	FGFR4	490	6.30972
-447077	FLT1	23	7.63639
-447077	FLT3(R834Q)	10000	5
-447077	FYN	4.9	8.30103
-447077	GAK	8.2	8.08092
-447077	GCN2(KinDom2S808G)	26	7.58336
-447077	GRK4	10000	5
-447077	GSK3B	10000	5
-447077	HCK	3.3	8.46852
-447077	HIPK2	10000	5
-447077	HPK1	210	6.67757
-447077	IGF1R	10000	5
-447077	IKK-alpha	10000	5
-447077	IKK-beta	10000	5
-447077	INSR	10000	5
-447077	IRAK1	10000	5
-447077	IRAK3	10000	5
-447077	IRAK4	10000	5
-447077	ITK	10000	5
-447077	JAK1(JH2domain-pseudokinase)	10000	5
-447077	JAK2(JH1domain-catalytic)	100	6.99957
-447077	JAK3(JH1domain-catalytic)	510	6.29234
-447077	JNK1	1500	5.82388
-447077	JNK2	10000	5
-447077	JNK3	10000	5
-447077	KIT(V559D-V654A)	10000	5
-447077	LCK	1.1	8.92082
-447077	LIMK1	990	6.00432
-447077	LIMK2	310	6.5085
-447077	LKB1	10000	5
-447077	LOK	1800	5.7447
-447077	MAP4K3	390	6.40882
-447077	MAPKAPK2	10000	5
-447077	MARK1	10000	5
-447077	MARK2	9900	5.00436
-447077	MARK3	740	6.13071
-447077	MARK4	10000	5
-447077	MEK1	830	6.08087
-447077	MEK2	1900	5.72122
-447077	MEK4	330	6.48135
-447077	MEK6	4100	5.38721
-447077	MELK	10000	5
-447077	MERTK	10000	5
-447077	MET(Y1235D)	1100	5.95857
-447077	MKK7	10000	5
-447077	MKNK1	10000	5
-447077	MKNK2	10000	5
-447077	MLK1	410	6.38711
-447077	MRCKB	1100	5.95857
-447077	MST1	4400	5.35654
-447077	MST1R	2500	5.60204
-447077	MST2	1500	5.82388
-447077	MST3	2600	5.58501
-447077	MST4	4100	5.38721
-447077	MYLK4	10000	5
-447077	NDR1	10000	5
-447077	NEK1	8300	5.08092
-447077	NEK2	110	6.95821
-447077	NEK7	10000	5
-447077	OSR1	10000	5
-447077	PAK1	10000	5
-447077	PAK3	10000	5
-447077	PAK4	10000	5
-447077	PAK6	10000	5
-447077	PAK7	10000	5
-447077	PDGFRA	5.6	8.24413
-447077	PDPK1	10000	5
-447077	PHKG2	10000	5
-447077	PIM1	10000	5
-447077	PIM2	10000	5
-447077	PKAC-alpha	10000	5
-447077	PKMYT1	44	7.35556
-447077	PKN1	10000	5
-447077	PKN2	10000	5
-447077	PLK1	10000	5
-447077	PLK2	10000	5
-447077	PLK3	2100	5.67776
-447077	PLK4	10000	5
-447077	PRKCH	10000	5
-447077	PRKCI	10000	5
-447077	PRKCQ	10000	5
-447077	PRKG1	10000	5
-447077	PRKR	10000	5
-447077	PRP4	10000	5
-447077	PYK2	5000	5.30102
-447077	RAF1	23	7.63639
-447077	RET(V804M)	10000	5
-447077	RIPK1	3500	5.45592
-447077	RIPK2	16	7.79317
-447077	ROCK1	10000	5
-447077	ROCK2	10000	5
-447077	ROS1	10000	5
-447077	RPS6KA5(KinDom.2-C-terminal)	10000	5
-447077	RSK2(KinDom.1-N-terminal)	10000	5
-447077	RSK3(KinDom.2-C-terminal)	10000	5
-447077	S6K1	10000	5
-447077	SLK	3700	5.43179
-447077	SNRK	10000	5
-447077	SRC	0.71	9.09151
-447077	SRPK1	10000	5
-447077	SRPK2	10000	5
-447077	STK16	10000	5
-447077	SYK	410	6.38711
-447077	TAK1	10000	5
-447077	TAOK3	390	6.40882
-447077	TBK1	10000	5
-447077	TGFBR1	1500	5.82388
-447077	TGFBR2	270	6.56848
-447077	TIE2	280	6.55269
-447077	TLK2	10000	5
-447077	TNIK	430	6.36643
-447077	TNK2	27	7.56703
-447077	TNNI3K	47	7.32698
-447077	TRKB	10000	5
-447077	TRKC	6300	5.20065
-447077	TTK	10000	5
-447077	TYK2(JH2domain-pseudokinase)	10000	5
-447077	ULK1	10000	5
-447077	ULK2	10000	5
-447077	ULK3	10000	5
-447077	VEGFR2	690	6.16109
-447077	VRK2	10000	5
-447077	WEE1	71	7.14813
-447077	WEE2	57	7.24336
-447077	YANK1	2500	5.60204
-447077	YSK1	2700	5.56862
-447077	ZAK	300	6.52273
-447077	ZAP70	10000	5
-447077	p38-alpha	67	7.17328
-447077	p38-beta	97	7.01278
-447077	p38-delta	10000	5
-447077	p38-gamma	10000	5
-644241	AAK1	10000	5
-644241	ABL1p	10000	5
-644241	ABL2	26	7.58336
-644241	ACVR1	10000	5
-644241	ACVR2A	10000	5
-644241	ACVR2B	10000	5
-644241	ACVRL1	10000	5
-644241	AKT1	10000	5
-644241	AKT2	10000	5
-644241	ALK	10000	5
-644241	AMPK-alpha1	10000	5
-644241	AMPK-alpha2	10000	5
-644241	ASK1	10000	5
-644241	AURKA	10000	5
-644241	AURKB	10000	5
-644241	AURKC	10000	5
-644241	AXL	10000	5
-644241	BIKE	10000	5
-644241	BMPR1B	10000	5
-644241	BMPR2	10000	5
-644241	BMX	10000	5
-644241	BRAF(V600E)	1700	5.76953
-644241	BRK	10000	5
-644241	CAMK1	10000	5
-644241	CAMK1D	10000	5
-644241	CAMK1G	10000	5
-644241	CAMK2A	10000	5
-644241	CAMK2B	10000	5
-644241	CAMK2D	10000	5
-644241	CAMK2G	10000	5
-644241	CAMK4	10000	5
-644241	CAMKK1	10000	5
-644241	CAMKK2	10000	5
-644241	CASK	10000	5
-644241	CDC2L5	10000	5
-644241	CDK2	10000	5
-644241	CDK4-cyclinD3	10000	5
-644241	CDK5	10000	5
-644241	CDK7	10000	5
-644241	CDK8	10000	5
-644241	CDK9	10000	5
-644241	CDKL1	10000	5
-644241	CDKL2	10000	5
-644241	CDKL3	10000	5
-644241	CDKL5	10000	5
-644241	CHEK1	10000	5
-644241	CHEK2	10000	5
-644241	CLK1	2100	5.67776
-644241	CLK2	10000	5
-644241	CLK3	10000	5
-644241	CLK4	7100	5.14874
-644241	CSF1R	45	7.34582
-644241	CSK	2400	5.61977
-644241	CSNK1A1	10000	5
-644241	CSNK1D	10000	5
-644241	CSNK1E	10000	5
-644241	CSNK1G1	10000	5
-644241	CSNK1G2	10000	5
-644241	CSNK1G3	10000	5
-644241	CSNK2A1	10000	5
-644241	CSNK2A2	10000	5
-644241	DAPK1	10000	5
-644241	DAPK2	10000	5
-644241	DAPK3	10000	5
-644241	DCAMKL1	10000	5
-644241	DDR1	1.1	8.92082
-644241	DDR2	33	7.48017
-644241	DLK	10000	5
-644241	DMPK	10000	5
-644241	DRAK2	10000	5
-644241	DYRK1A	10000	5
-644241	DYRK2	10000	5
-644241	EGFR(T790M)	10000	5
-644241	EPHA2	230	6.63808
-644241	EPHA3	110	6.95821
-644241	EPHA5	1900	5.72122
-644241	EPHA7	10000	5
-644241	EPHA8	37	7.43063
-644241	EPHB1	1300	5.88602
-644241	EPHB2	640	6.19375
-644241	EPHB3	1000	5.99996
-644241	ERBB2	10000	5
-644241	ERBB3	10000	5
-644241	ERBB4	10000	5
-644241	ERK1	10000	5
-644241	ERK2	10000	5
-644241	ERK3	10000	5
-644241	ERK5	10000	5
-644241	ERN1	10000	5
-644241	FAK	10000	5
-644241	FES	10000	5
-644241	FGFR1	10000	5
-644241	FGFR2	10000	5
-644241	FGFR3(G697C)	10000	5
-644241	FGFR4	10000	5
-644241	FLT1	10000	5
-644241	FLT3(R834Q)	10000	5
-644241	FYN	1600	5.79585
-644241	GAK	10000	5
-644241	GCN2(KinDom2S808G)	10000	5
-644241	GRK4	10000	5
-644241	GSK3B	10000	5
-644241	HCK	390	6.40882
-644241	HIPK2	10000	5
-644241	HPK1	890	6.05056
-644241	IGF1R	10000	5
-644241	IKK-alpha	10000	5
-644241	IKK-beta	10000	5
-644241	INSR	10000	5
-644241	IRAK1	10000	5
-644241	IRAK3	10000	5
-644241	IRAK4	10000	5
-644241	ITK	10000	5
-644241	JAK1(JH2domain-pseudokinase)	10000	5
-644241	JAK2(JH1domain-catalytic)	10000	5
-644241	JAK3(JH1domain-catalytic)	10000	5
-644241	JNK1	450	6.34669
-644241	JNK2	5800	5.23656
-644241	JNK3	2000	5.69895
-644241	KIT(V559D-V654A)	770	6.11345
-644241	LCK	47	7.32698
-644241	LIMK1	10000	5
-644241	LIMK2	10000	5
-644241	LKB1	10000	5
-644241	LOK	6800	5.16748
-644241	MAP4K3	10000	5
-644241	MAPKAPK2	10000	5
-644241	MARK1	10000	5
-644241	MARK2	10000	5
-644241	MARK3	10000	5
-644241	MARK4	10000	5
-644241	MEK1	10000	5
-644241	MEK2	10000	5
-644241	MEK4	10000	5
-644241	MEK6	10000	5
-644241	MELK	10000	5
-644241	MERTK	10000	5
-644241	MET(Y1235D)	10000	5
-644241	MKK7	10000	5
-644241	MKNK1	10000	5
-644241	MKNK2	10000	5
-644241	MLK1	10000	5
-644241	MRCKB	910	6.04091
-644241	MST1	10000	5
-644241	MST1R	10000	5
-644241	MST2	10000	5
-644241	MST3	10000	5
-644241	MST4	10000	5
-644241	MYLK4	10000	5
-644241	NDR1	10000	5
-644241	NEK1	10000	5
-644241	NEK2	10000	5
-644241	NEK7	10000	5
-644241	OSR1	10000	5
-644241	PAK1	10000	5
-644241	PAK3	10000	5
-644241	PAK4	10000	5
-644241	PAK6	10000	5
-644241	PAK7	10000	5
-644241	PDGFRA	180	6.74449
-644241	PDPK1	10000	5
-644241	PHKG2	10000	5
-644241	PIM1	10000	5
-644241	PIM2	10000	5
-644241	PKAC-alpha	10000	5
-644241	PKMYT1	10000	5
-644241	PKN1	10000	5
-644241	PKN2	10000	5
-644241	PLK1	10000	5
-644241	PLK2	10000	5
-644241	PLK3	10000	5
-644241	PLK4	10000	5
-644241	PRKCH	10000	5
-644241	PRKCI	10000	5
-644241	PRKCQ	10000	5
-644241	PRKG1	10000	5
-644241	PRKR	10000	5
-644241	PRP4	10000	5
-644241	PYK2	10000	5
-644241	RAF1	3900	5.40892
-644241	RET(V804M)	10000	5
-644241	RIPK1	10000	5
-644241	RIPK2	10000	5
-644241	ROCK1	10000	5
-644241	ROCK2	10000	5
-644241	ROS1	10000	5
-644241	RPS6KA5(KinDom.2-C-terminal)	10000	5
-644241	RSK2(KinDom.1-N-terminal)	10000	5
-644241	RSK3(KinDom.2-C-terminal)	10000	5
-644241	S6K1	10000	5
-644241	SLK	10000	5
-644241	SNRK	10000	5
-644241	SRC	1900	5.72122
-644241	SRPK1	10000	5
-644241	SRPK2	10000	5
-644241	STK16	10000	5
-644241	SYK	10000	5
-644241	TAK1	10000	5
-644241	TAOK3	1700	5.76953
-644241	TBK1	10000	5
-644241	TGFBR1	10000	5
-644241	TGFBR2	10000	5
-644241	TIE2	1000	5.99996
-644241	TLK2	10000	5
-644241	TNIK	10000	5
-644241	TNK2	10000	5
-644241	TNNI3K	360	6.44358
-644241	TRKB	490	6.30972
-644241	TRKC	600	6.22178
-644241	TTK	10000	5
-644241	TYK2(JH2domain-pseudokinase)	10000	5
-644241	ULK1	10000	5
-644241	ULK2	10000	5
-644241	ULK3	10000	5
-644241	VEGFR2	10000	5
-644241	VRK2	10000	5
-644241	WEE1	10000	5
-644241	WEE2	10000	5
-644241	YANK1	10000	5
-644241	YSK1	10000	5
-644241	ZAK	11	7.95468
-644241	ZAP70	10000	5
-644241	p38-alpha	460	6.33715
-644241	p38-beta	36	7.44249
-644241	p38-delta	10000	5
-644241	p38-gamma	10000	5
-3025986	AAK1	10000	5
-3025986	ABL1p	10000	5
-3025986	ABL2	10000	5
-3025986	ACVR1	10000	5
-3025986	ACVR2A	10000	5
-3025986	ACVR2B	10000	5
-3025986	ACVRL1	10000	5
-3025986	AKT1	10000	5
-3025986	AKT2	10000	5
-3025986	ALK	10000	5
-3025986	AMPK-alpha1	8200	5.08618
-3025986	AMPK-alpha2	10000	5
-3025986	ASK1	10000	5
-3025986	AURKA	7400	5.13076
-3025986	AURKB	10000	5
-3025986	AURKC	5000	5.30102
-3025986	AXL	10000	5
-3025986	BIKE	10000	5
-3025986	BMPR1B	10000	5
-3025986	BMPR2	10000	5
-3025986	BMX	10000	5
-3025986	BRAF(V600E)	1600	5.79585
-3025986	BRK	10000	5
-3025986	CAMK1	10000	5
-3025986	CAMK1D	10000	5
-3025986	CAMK1G	10000	5
-3025986	CAMK2A	10000	5
-3025986	CAMK2B	10000	5
-3025986	CAMK2D	10000	5
-3025986	CAMK2G	10000	5
-3025986	CAMK4	10000	5
-3025986	CAMKK1	10000	5
-3025986	CAMKK2	10000	5
-3025986	CASK	400	6.39783
-3025986	CDC2L5	23	7.63639
-3025986	CDK2	69	7.16052
-3025986	CDK4-cyclinD3	69	7.16052
-3025986	CDK5	740	6.13071
-3025986	CDK7	31	7.50724
-3025986	CDK8	1200	5.92078
-3025986	CDK9	76	7.11862
-3025986	CDKL1	10000	5
-3025986	CDKL2	41	7.38616
-3025986	CDKL3	1400	5.85384
-3025986	CDKL5	1.7	8.74473
-3025986	CHEK1	10000	5
-3025986	CHEK2	10000	5
-3025986	CLK1	410	6.38711
-3025986	CLK2	1100	5.95857
-3025986	CLK3	10000	5
-3025986	CLK4	800	6.09686
-3025986	CSF1R	10000	5
-3025986	CSK	10000	5
-3025986	CSNK1A1	1000	5.99996
-3025986	CSNK1D	1800	5.7447
-3025986	CSNK1E	950	6.02223
-3025986	CSNK1G1	10000	5
-3025986	CSNK1G2	10000	5
-3025986	CSNK1G3	10000	5
-3025986	CSNK2A1	10000	5
-3025986	CSNK2A2	10000	5
-3025986	DAPK1	10000	5
-3025986	DAPK2	10000	5
-3025986	DAPK3	10000	5
-3025986	DCAMKL1	1600	5.79585
-3025986	DDR1	10000	5
-3025986	DDR2	10000	5
-3025986	DLK	10000	5
-3025986	DMPK	10000	5
-3025986	DRAK2	10000	5
-3025986	DYRK1A	340	6.46839
-3025986	DYRK2	1700	5.76953
-3025986	EGFR(T790M)	10000	5
-3025986	EPHA2	10000	5
-3025986	EPHA3	10000	5
-3025986	EPHA5	10000	5
-3025986	EPHA7	10000	5
-3025986	EPHA8	10000	5
-3025986	EPHB1	10000	5
-3025986	EPHB2	10000	5
-3025986	EPHB3	10000	5
-3025986	ERBB2	10000	5
-3025986	ERBB3	10000	5
-3025986	ERBB4	10000	5
-3025986	ERK1	10000	5
-3025986	ERK2	10000	5
-3025986	ERK3	500	6.30094
-3025986	ERK5	650	6.18702
-3025986	ERN1	10000	5
-3025986	FAK	10000	5
-3025986	FES	10000	5
-3025986	FGFR1	10000	5
-3025986	FGFR2	10000	5
-3025986	FGFR3(G697C)	10000	5
-3025986	FGFR4	10000	5
-3025986	FLT1	9900	5.00436
-3025986	FLT3(R834Q)	10000	5
-3025986	FYN	10000	5
-3025986	GAK	1800	5.7447
-3025986	GCN2(KinDom2S808G)	10000	5
-3025986	GRK4	10000	5
-3025986	GSK3B	37	7.43063
-3025986	HCK	10000	5
-3025986	HIPK2	1500	5.82388
-3025986	HPK1	10000	5
-3025986	IGF1R	10000	5
-3025986	IKK-alpha	10000	5
-3025986	IKK-beta	10000	5
-3025986	INSR	10000	5
-3025986	IRAK1	10000	5
-3025986	IRAK3	2900	5.53759
-3025986	IRAK4	10000	5
-3025986	ITK	10000	5
-3025986	JAK1(JH2domain-pseudokinase)	10000	5
-3025986	JAK2(JH1domain-catalytic)	10000	5
-3025986	JAK3(JH1domain-catalytic)	10000	5
-3025986	JNK1	10000	5
-3025986	JNK2	10000	5
-3025986	JNK3	5900	5.22914
-3025986	KIT(V559D-V654A)	10000	5
-3025986	LCK	10000	5
-3025986	LIMK1	10000	5
-3025986	LIMK2	10000	5
-3025986	LKB1	10000	5
-3025986	LOK	10000	5
-3025986	MAP4K3	10000	5
-3025986	MAPKAPK2	10000	5
-3025986	MARK1	10000	5
-3025986	MARK2	10000	5
-3025986	MARK3	10000	5
-3025986	MARK4	10000	5
-3025986	MEK1	10000	5
-3025986	MEK2	10000	5
-3025986	MEK4	10000	5
-3025986	MEK6	10000	5
-3025986	MELK	5600	5.2518
-3025986	MERTK	10000	5
-3025986	MET(Y1235D)	10000	5
-3025986	MKK7	10000	5
-3025986	MKNK1	3800	5.4202
-3025986	MKNK2	4300	5.36652
-3025986	MLK1	10000	5
-3025986	MRCKB	10000	5
-3025986	MST1	10000	5
-3025986	MST1R	10000	5
-3025986	MST2	10000	5
-3025986	MST3	10000	5
-3025986	MST4	10000	5
-3025986	MYLK4	2400	5.61977
-3025986	NDR1	10000	5
-3025986	NEK1	10000	5
-3025986	NEK2	10000	5
-3025986	NEK7	10000	5
-3025986	OSR1	10000	5
-3025986	PAK1	10000	5
-3025986	PAK3	3500	5.45592
-3025986	PAK4	10000	5
-3025986	PAK6	10000	5
-3025986	PAK7	10000	5
-3025986	PDGFRA	10000	5
-3025986	PDPK1	10000	5
-3025986	PHKG2	460	6.33715
-3025986	PIM1	10000	5
-3025986	PIM2	10000	5
-3025986	PKAC-alpha	10000	5
-3025986	PKMYT1	10000	5
-3025986	PKN1	10000	5
-3025986	PKN2	10000	5
-3025986	PLK1	10000	5
-3025986	PLK2	10000	5
-3025986	PLK3	10000	5
-3025986	PLK4	10000	5
-3025986	PRKCH	10000	5
-3025986	PRKCI	10000	5
-3025986	PRKCQ	10000	5
-3025986	PRKG1	10000	5
-3025986	PRKR	10000	5
-3025986	PRP4	10000	5
-3025986	PYK2	10000	5
-3025986	RAF1	10000	5
-3025986	RET(V804M)	10000	5
-3025986	RIPK1	10000	5
-3025986	RIPK2	10000	5
-3025986	ROCK1	10000	5
-3025986	ROCK2	10000	5
-3025986	ROS1	10000	5
-3025986	RPS6KA5(KinDom.2-C-terminal)	10000	5
-3025986	RSK2(KinDom.1-N-terminal)	10000	5
-3025986	RSK3(KinDom.2-C-terminal)	10000	5
-3025986	S6K1	10000	5
-3025986	SLK	10000	5
-3025986	SNRK	10000	5
-3025986	SRC	10000	5
-3025986	SRPK1	10000	5
-3025986	SRPK2	10000	5
-3025986	STK16	10000	5
-3025986	SYK	10000	5
-3025986	TAK1	1400	5.85384
-3025986	TAOK3	620	6.20754
-3025986	TBK1	10000	5
-3025986	TGFBR1	10000	5
-3025986	TGFBR2	2400	5.61977
-3025986	TIE2	10000	5
-3025986	TLK2	10000	5
-3025986	TNIK	10000	5
-3025986	TNK2	10000	5
-3025986	TNNI3K	10000	5
-3025986	TRKB	10000	5
-3025986	TRKC	10000	5
-3025986	TTK	10000	5
-3025986	TYK2(JH2domain-pseudokinase)	10000	5
-3025986	ULK1	2800	5.55283
-3025986	ULK2	10000	5
-3025986	ULK3	10000	5
-3025986	VEGFR2	10000	5
-3025986	VRK2	10000	5
-3025986	WEE1	10000	5
-3025986	WEE2	10000	5
-3025986	YANK1	10000	5
-3025986	YSK1	10000	5
-3025986	ZAK	10000	5
-3025986	ZAP70	10000	5
-3025986	p38-alpha	10000	5
-3025986	p38-beta	10000	5
-3025986	p38-delta	10000	5
-3025986	p38-gamma	10000	5
-3038522	AAK1	10000	5
-3038522	ABL1p	10000	5
-3038522	ABL2	10000	5
-3038522	ACVR1	2500	5.60204
-3038522	ACVR2A	10000	5
-3038522	ACVR2B	10000	5
-3038522	ACVRL1	10000	5
-3038522	AKT1	10000	5
-3038522	AKT2	10000	5
-3038522	ALK	10000	5
-3038522	AMPK-alpha1	10000	5
-3038522	AMPK-alpha2	10000	5
-3038522	ASK1	10000	5
-3038522	AURKA	10000	5
-3038522	AURKB	1700	5.76953
-3038522	AURKC	1600	5.79585
-3038522	AXL	6300	5.20065
-3038522	BIKE	10000	5
-3038522	BMPR1B	10000	5
-3038522	BMPR2	10000	5
-3038522	BMX	10000	5
-3038522	BRAF(V600E)	10000	5
-3038522	BRK	10000	5
-3038522	CAMK1	10000	5
-3038522	CAMK1D	10000	5
-3038522	CAMK1G	10000	5
-3038522	CAMK2A	10000	5
-3038522	CAMK2B	10000	5
-3038522	CAMK2D	10000	5
-3038522	CAMK2G	10000	5
-3038522	CAMK4	10000	5
-3038522	CAMKK1	10000	5
-3038522	CAMKK2	10000	5
-3038522	CASK	10000	5
-3038522	CDC2L5	10000	5
-3038522	CDK2	10000	5
-3038522	CDK4-cyclinD3	10000	5
-3038522	CDK5	10000	5
-3038522	CDK7	3100	5.50862
-3038522	CDK8	10000	5
-3038522	CDK9	10000	5
-3038522	CDKL1	10000	5
-3038522	CDKL2	2900	5.53759
-3038522	CDKL3	10000	5
-3038522	CDKL5	10000	5
-3038522	CHEK1	10000	5
-3038522	CHEK2	10000	5
-3038522	CLK1	630	6.20059
-3038522	CLK2	6500	5.18708
-3038522	CLK3	6600	5.18045
-3038522	CLK4	1600	5.79585
-3038522	CSF1R	4.9	8.30103
-3038522	CSK	10000	5
-3038522	CSNK1A1	10000	5
-3038522	CSNK1D	10000	5
-3038522	CSNK1E	10000	5
-3038522	CSNK1G1	10000	5
-3038522	CSNK1G2	10000	5
-3038522	CSNK1G3	10000	5
-3038522	CSNK2A1	10000	5
-3038522	CSNK2A2	10000	5
-3038522	DAPK1	10000	5
-3038522	DAPK2	10000	5
-3038522	DAPK3	10000	5
-3038522	DCAMKL1	10000	5
-3038522	DDR1	1400	5.85384
-3038522	DDR2	120	6.92046
-3038522	DLK	10000	5
-3038522	DMPK	10000	5
-3038522	DRAK2	10000	5
-3038522	DYRK1A	10000	5
-3038522	DYRK2	10000	5
-3038522	EGFR(T790M)	10000	5
-3038522	EPHA2	10000	5
-3038522	EPHA3	10000	5
-3038522	EPHA5	10000	5
-3038522	EPHA7	10000	5
-3038522	EPHA8	10000	5
-3038522	EPHB1	10000	5
-3038522	EPHB2	10000	5
-3038522	EPHB3	10000	5
-3038522	ERBB2	10000	5
-3038522	ERBB3	10000	5
-3038522	ERBB4	10000	5
-3038522	ERK1	10000	5
-3038522	ERK2	10000	5
-3038522	ERK3	10000	5
-3038522	ERK5	10000	5
-3038522	ERN1	10000	5
-3038522	FAK	10000	5
-3038522	FES	10000	5
-3038522	FGFR1	10000	5
-3038522	FGFR2	10000	5
-3038522	FGFR3(G697C)	10000	5
-3038522	FGFR4	10000	5
-3038522	FLT1	3100	5.50862
-3038522	FLT3(R834Q)	1800	5.7447
-3038522	FYN	10000	5
-3038522	GAK	3700	5.43179
-3038522	GCN2(KinDom2S808G)	10000	5
-3038522	GRK4	10000	5
-3038522	GSK3B	10000	5
-3038522	HCK	10000	5
-3038522	HIPK2	10000	5
-3038522	HPK1	10000	5
-3038522	IGF1R	10000	5
-3038522	IKK-alpha	10000	5
-3038522	IKK-beta	10000	5
-3038522	INSR	10000	5
-3038522	IRAK1	2700	5.56862
-3038522	IRAK3	730	6.13662
-3038522	IRAK4	10000	5
-3038522	ITK	10000	5
-3038522	JAK1(JH2domain-pseudokinase)	10000	5
-3038522	JAK2(JH1domain-catalytic)	10000	5
-3038522	JAK3(JH1domain-catalytic)	10000	5
-3038522	JNK1	10000	5
-3038522	JNK2	10000	5
-3038522	JNK3	10000	5
-3038522	KIT(V559D-V654A)	1100	5.95857
-3038522	LCK	7200	5.14266
-3038522	LIMK1	10000	5
-3038522	LIMK2	10000	5
-3038522	LKB1	10000	5
-3038522	LOK	9500	5.02227
-3038522	MAP4K3	10000	5
-3038522	MAPKAPK2	10000	5
-3038522	MARK1	10000	5
-3038522	MARK2	10000	5
-3038522	MARK3	10000	5
-3038522	MARK4	10000	5
-3038522	MEK1	10000	5
-3038522	MEK2	10000	5
-3038522	MEK4	10000	5
-3038522	MEK6	10000	5
-3038522	MELK	10000	5
-3038522	MERTK	3500	5.45592
-3038522	MET(Y1235D)	10000	5
-3038522	MKK7	10000	5
-3038522	MKNK1	10000	5
-3038522	MKNK2	10000	5
-3038522	MLK1	10000	5
-3038522	MRCKB	10000	5
-3038522	MST1	10000	5
-3038522	MST1R	10000	5
-3038522	MST2	10000	5
-3038522	MST3	10000	5
-3038522	MST4	10000	5
-3038522	MYLK4	10000	5
-3038522	NDR1	10000	5
-3038522	NEK1	10000	5
-3038522	NEK2	10000	5
-3038522	NEK7	10000	5
-3038522	OSR1	10000	5
-3038522	PAK1	10000	5
-3038522	PAK3	10000	5
-3038522	PAK4	10000	5
-3038522	PAK6	10000	5
-3038522	PAK7	10000	5
-3038522	PDGFRA	2.4	8.60206
-3038522	PDPK1	10000	5
-3038522	PHKG2	10000	5
-3038522	PIM1	10000	5
-3038522	PIM2	10000	5
-3038522	PKAC-alpha	10000	5
-3038522	PKMYT1	10000	5
-3038522	PKN1	10000	5
-3038522	PKN2	10000	5
-3038522	PLK1	10000	5
-3038522	PLK2	10000	5
-3038522	PLK3	10000	5
-3038522	PLK4	7600	5.11918
-3038522	PRKCH	10000	5
-3038522	PRKCI	10000	5
-3038522	PRKCQ	10000	5
-3038522	PRKG1	10000	5
-3038522	PRKR	10000	5
-3038522	PRP4	10000	5
-3038522	PYK2	10000	5
-3038522	RAF1	10000	5
-3038522	RET(V804M)	10000	5
-3038522	RIPK1	10000	5
-3038522	RIPK2	10000	5
-3038522	ROCK1	10000	5
-3038522	ROCK2	10000	5
-3038522	ROS1	10000	5
-3038522	RPS6KA5(KinDom.2-C-terminal)	10000	5
-3038522	RSK2(KinDom.1-N-terminal)	10000	5
-3038522	RSK3(KinDom.2-C-terminal)	10000	5
-3038522	S6K1	10000	5
-3038522	SLK	10000	5
-3038522	SNRK	10000	5
-3038522	SRC	9600	5.01772
-3038522	SRPK1	10000	5
-3038522	SRPK2	10000	5
-3038522	STK16	10000	5
-3038522	SYK	10000	5
-3038522	TAK1	10000	5
-3038522	TAOK3	10000	5
-3038522	TBK1	10000	5
-3038522	TGFBR1	10000	5
-3038522	TGFBR2	10000	5
-3038522	TIE2	10000	5
-3038522	TLK2	10000	5
-3038522	TNIK	10000	5
-3038522	TNK2	10000	5
-3038522	TNNI3K	10000	5
-3038522	TRKB	740	6.13071
-3038522	TRKC	2000	5.69895
-3038522	TTK	10000	5
-3038522	TYK2(JH2domain-pseudokinase)	10000	5
-3038522	ULK1	10000	5
-3038522	ULK2	10000	5
-3038522	ULK3	10000	5
-3038522	VEGFR2	10000	5
-3038522	VRK2	10000	5
-3038522	WEE1	10000	5
-3038522	WEE2	10000	5
-3038522	YANK1	10000	5
-3038522	YSK1	10000	5
-3038522	ZAK	10000	5
-3038522	ZAP70	10000	5
-3038522	p38-alpha	10000	5
-3038522	p38-beta	10000	5
-3038522	p38-delta	10000	5
-3038522	p38-gamma	10000	5
-3038525	AAK1	10000	5
-3038525	ABL1p	10000	5
-3038525	ABL2	1900	5.72122
-3038525	ACVR1	10000	5
-3038525	ACVR2A	10000	5
-3038525	ACVR2B	10000	5
-3038525	ACVRL1	10000	5
-3038525	AKT1	10000	5
-3038525	AKT2	10000	5
-3038525	ALK	10000	5
-3038525	AMPK-alpha1	10000	5
-3038525	AMPK-alpha2	10000	5
-3038525	ASK1	10000	5
-3038525	AURKA	10000	5
-3038525	AURKB	10000	5
-3038525	AURKC	10000	5
-3038525	AXL	10000	5
-3038525	BIKE	10000	5
-3038525	BMPR1B	10000	5
-3038525	BMPR2	10000	5
-3038525	BMX	10000	5
-3038525	BRAF(V600E)	10000	5
-3038525	BRK	10000	5
-3038525	CAMK1	10000	5
-3038525	CAMK1D	10000	5
-3038525	CAMK1G	10000	5
-3038525	CAMK2A	10000	5
-3038525	CAMK2B	10000	5
-3038525	CAMK2D	10000	5
-3038525	CAMK2G	10000	5
-3038525	CAMK4	10000	5
-3038525	CAMKK1	10000	5
-3038525	CAMKK2	10000	5
-3038525	CASK	10000	5
-3038525	CDC2L5	10000	5
-3038525	CDK2	10000	5
-3038525	CDK4-cyclinD3	10000	5
-3038525	CDK5	10000	5
-3038525	CDK7	10000	5
-3038525	CDK8	10000	5
-3038525	CDK9	10000	5
-3038525	CDKL1	10000	5
-3038525	CDKL2	10000	5
-3038525	CDKL3	10000	5
-3038525	CDKL5	10000	5
-3038525	CHEK1	10000	5
-3038525	CHEK2	10000	5
-3038525	CLK1	10000	5
-3038525	CLK2	10000	5
-3038525	CLK3	10000	5
-3038525	CLK4	10000	5
-3038525	CSF1R	2600	5.58501
-3038525	CSK	10000	5
-3038525	CSNK1A1	10000	5
-3038525	CSNK1D	10000	5
-3038525	CSNK1E	10000	5
-3038525	CSNK1G1	10000	5
-3038525	CSNK1G2	10000	5
-3038525	CSNK1G3	10000	5
-3038525	CSNK2A1	10000	5
-3038525	CSNK2A2	10000	5
-3038525	DAPK1	10000	5
-3038525	DAPK2	10000	5
-3038525	DAPK3	10000	5
-3038525	DCAMKL1	10000	5
-3038525	DDR1	1100	5.95857
-3038525	DDR2	10000	5
-3038525	DLK	10000	5
-3038525	DMPK	10000	5
-3038525	DRAK2	10000	5
-3038525	DYRK1A	10000	5
-3038525	DYRK2	10000	5
-3038525	EGFR(T790M)	10000	5
-3038525	EPHA2	10000	5
-3038525	EPHA3	10000	5
-3038525	EPHA5	10000	5
-3038525	EPHA7	10000	5
-3038525	EPHA8	10000	5
-3038525	EPHB1	6200	5.2076
-3038525	EPHB2	10000	5
-3038525	EPHB3	10000	5
-3038525	ERBB2	10000	5
-3038525	ERBB3	10000	5
-3038525	ERBB4	10000	5
-3038525	ERK1	10000	5
-3038525	ERK2	10000	5
-3038525	ERK3	10000	5
-3038525	ERK5	10000	5
-3038525	ERN1	10000	5
-3038525	FAK	10000	5
-3038525	FES	10000	5
-3038525	FGFR1	10000	5
-3038525	FGFR2	10000	5
-3038525	FGFR3(G697C)	10000	5
-3038525	FGFR4	10000	5
-3038525	FLT1	10000	5
-3038525	FLT3(R834Q)	10000	5
-3038525	FYN	2100	5.67776
-3038525	GAK	10000	5
-3038525	GCN2(KinDom2S808G)	10000	5
-3038525	GRK4	10000	5
-3038525	GSK3B	10000	5
-3038525	HCK	10000	5
-3038525	HIPK2	10000	5
-3038525	HPK1	10000	5
-3038525	IGF1R	10000	5
-3038525	IKK-alpha	10000	5
-3038525	IKK-beta	10000	5
-3038525	INSR	10000	5
-3038525	IRAK1	10000	5
-3038525	IRAK3	10000	5
-3038525	IRAK4	10000	5
-3038525	ITK	10000	5
-3038525	JAK1(JH2domain-pseudokinase)	10000	5
-3038525	JAK2(JH1domain-catalytic)	10000	5
-3038525	JAK3(JH1domain-catalytic)	10000	5
-3038525	JNK1	10000	5
-3038525	JNK2	10000	5
-3038525	JNK3	10000	5
-3038525	KIT(V559D-V654A)	10000	5
-3038525	LCK	4600	5.33723
-3038525	LIMK1	10000	5
-3038525	LIMK2	10000	5
-3038525	LKB1	10000	5
-3038525	LOK	10000	5
-3038525	MAP4K3	10000	5
-3038525	MAPKAPK2	10000	5
-3038525	MARK1	10000	5
-3038525	MARK2	10000	5
-3038525	MARK3	10000	5
-3038525	MARK4	10000	5
-3038525	MEK1	10000	5
-3038525	MEK2	10000	5
-3038525	MEK4	10000	5
-3038525	MEK6	10000	5
-3038525	MELK	10000	5
-3038525	MERTK	10000	5
-3038525	MET(Y1235D)	10000	5
-3038525	MKK7	10000	5
-3038525	MKNK1	10000	5
-3038525	MKNK2	10000	5
-3038525	MLK1	10000	5
-3038525	MRCKB	10000	5
-3038525	MST1	10000	5
-3038525	MST1R	10000	5
-3038525	MST2	10000	5
-3038525	MST3	10000	5
-3038525	MST4	10000	5
-3038525	MYLK4	10000	5
-3038525	NDR1	10000	5
-3038525	NEK1	10000	5
-3038525	NEK2	10000	5
-3038525	NEK7	10000	5
-3038525	OSR1	10000	5
-3038525	PAK1	10000	5
-3038525	PAK3	10000	5
-3038525	PAK4	10000	5
-3038525	PAK6	10000	5
-3038525	PAK7	10000	5
-3038525	PDGFRA	8800	5.05551
-3038525	PDPK1	10000	5
-3038525	PHKG2	10000	5
-3038525	PIM1	10000	5
-3038525	PIM2	10000	5
-3038525	PKAC-alpha	10000	5
-3038525	PKMYT1	10000	5
-3038525	PKN1	10000	5
-3038525	PKN2	10000	5
-3038525	PLK1	10000	5
-3038525	PLK2	10000	5
-3038525	PLK3	10000	5
-3038525	PLK4	10000	5
-3038525	PRKCH	10000	5
-3038525	PRKCI	10000	5
-3038525	PRKCQ	10000	5
-3038525	PRKG1	10000	5
-3038525	PRKR	10000	5
-3038525	PRP4	10000	5
-3038525	PYK2	10000	5
-3038525	RAF1	10000	5
-3038525	RET(V804M)	10000	5
-3038525	RIPK1	10000	5
-3038525	RIPK2	10000	5
-3038525	ROCK1	10000	5
-3038525	ROCK2	10000	5
-3038525	ROS1	10000	5
-3038525	RPS6KA5(KinDom.2-C-terminal)	10000	5
-3038525	RSK2(KinDom.1-N-terminal)	10000	5
-3038525	RSK3(KinDom.2-C-terminal)	10000	5
-3038525	S6K1	10000	5
-3038525	SLK	10000	5
-3038525	SNRK	10000	5
-3038525	SRC	5500	5.25963
-3038525	SRPK1	10000	5
-3038525	SRPK2	10000	5
-3038525	STK16	10000	5
-3038525	SYK	10000	5
-3038525	TAK1	10000	5
-3038525	TAOK3	10000	5
-3038525	TBK1	10000	5
-3038525	TGFBR1	10000	5
-3038525	TGFBR2	10000	5
-3038525	TIE2	10000	5
-3038525	TLK2	10000	5
-3038525	TNIK	10000	5
-3038525	TNK2	10000	5
-3038525	TNNI3K	10000	5
-3038525	TRKB	10000	5
-3038525	TRKC	10000	5
-3038525	TTK	10000	5
-3038525	TYK2(JH2domain-pseudokinase)	10000	5
-3038525	ULK1	10000	5
-3038525	ULK2	10000	5
-3038525	ULK3	10000	5
-3038525	VEGFR2	10000	5
-3038525	VRK2	10000	5
-3038525	WEE1	10000	5
-3038525	WEE2	10000	5
-3038525	YANK1	10000	5
-3038525	YSK1	10000	5
-3038525	ZAK	10000	5
-3038525	ZAP70	10000	5
-3038525	p38-alpha	2.8	8.5376
-3038525	p38-beta	74	7.13018
-3038525	p38-delta	10000	5
-3038525	p38-gamma	10000	5
-3062316	AAK1	10000	5
-3062316	ABL1p	890	6.05056
-3062316	ABL2	0.17	9.56864
-3062316	ACVR1	620	6.20754
-3062316	ACVR2A	210	6.67757
-3062316	ACVR2B	570	6.24405
-3062316	ACVRL1	460	6.33715
-3062316	AKT1	10000	5
-3062316	AKT2	10000	5
-3062316	ALK	10000	5
-3062316	AMPK-alpha1	10000	5
-3062316	AMPK-alpha2	10000	5
-3062316	ASK1	10000	5
-3062316	AURKA	9300	5.03151
-3062316	AURKB	10000	5
-3062316	AURKC	10000	5
-3062316	AXL	10000	5
-3062316	BIKE	10000	5
-3062316	BMPR1B	53	7.27491
-3062316	BMPR2	10000	5
-3062316	BMX	1.4	8.82391
-3062316	BRAF(V600E)	570	6.24405
-3062316	BRK	7.8	8.10237
-3062316	CAMK1	10000	5
-3062316	CAMK1D	10000	5
-3062316	CAMK1G	10000	5
-3062316	CAMK2A	10000	5
-3062316	CAMK2B	10000	5
-3062316	CAMK2D	10000	5
-3062316	CAMK2G	10000	5
-3062316	CAMK4	10000	5
-3062316	CAMKK1	10000	5
-3062316	CAMKK2	10000	5
-3062316	CASK	10000	5
-3062316	CDC2L5	10000	5
-3062316	CDK2	10000	5
-3062316	CDK4-cyclinD3	10000	5
-3062316	CDK5	10000	5
-3062316	CDK7	10000	5
-3062316	CDK8	10000	5
-3062316	CDK9	10000	5
-3062316	CDKL1	10000	5
-3062316	CDKL2	10000	5
-3062316	CDKL3	10000	5
-3062316	CDKL5	10000	5
-3062316	CHEK1	10000	5
-3062316	CHEK2	10000	5
-3062316	CLK1	10000	5
-3062316	CLK2	10000	5
-3062316	CLK3	10000	5
-3062316	CLK4	10000	5
-3062316	CSF1R	0.58	9.16749
-3062316	CSK	1	8.95861
-3062316	CSNK1A1	10000	5
-3062316	CSNK1D	10000	5
-3062316	CSNK1E	1500	5.82388
-3062316	CSNK1G1	10000	5
-3062316	CSNK1G2	10000	5
-3062316	CSNK1G3	10000	5
-3062316	CSNK2A1	10000	5
-3062316	CSNK2A2	10000	5
-3062316	DAPK1	10000	5
-3062316	DAPK2	10000	5
-3062316	DAPK3	10000	5
-3062316	DCAMKL1	10000	5
-3062316	DDR1	0.69	9.10237
-3062316	DDR2	3.2	8.48149
-3062316	DLK	10000	5
-3062316	DMPK	1300	5.88602
-3062316	DRAK2	10000	5
-3062316	DYRK1A	10000	5
-3062316	DYRK2	10000	5
-3062316	EGFR(T790M)	2300	5.63825
-3062316	EPHA2	0.85	9.02228
-3062316	EPHA3	0.093	9.71444
-3062316	EPHA5	0.24	9.46852
-3062316	EPHA7	10000	5
-3062316	EPHA8	0.24	9.46852
-3062316	EPHB1	0.45	9.25964
-3062316	EPHB2	0.39	9.3098
-3062316	EPHB3	6.9	8.1549
-3062316	ERBB2	1400	5.85384
-3062316	ERBB3	18	7.74232
-3062316	ERBB4	55	7.25885
-3062316	ERK1	10000	5
-3062316	ERK2	10000	5
-3062316	ERK3	10000	5
-3062316	ERK5	10000	5
-3062316	ERN1	10000	5
-3062316	FAK	10000	5
-3062316	FES	10000	5
-3062316	FGFR1	3700	5.43179
-3062316	FGFR2	1400	5.85384
-3062316	FGFR3(G697C)	10000	5
-3062316	FGFR4	10000	5
-3062316	FLT1	5000	5.30102
-3062316	FLT3(R834Q)	10000	5
-3062316	FYN	0.79	9.05061
-3062316	GAK	2.6	8.56864
-3062316	GCN2(KinDom2S808G)	1600	5.79585
-3062316	GRK4	10000	5
-3062316	GSK3B	10000	5
-3062316	HCK	0.35	9.34679
-3062316	HIPK2	10000	5
-3062316	HPK1	980	6.00873
-3062316	IGF1R	10000	5
-3062316	IKK-alpha	10000	5
-3062316	IKK-beta	10000	5
-3062316	INSR	10000	5
-3062316	IRAK1	10000	5
-3062316	IRAK3	10000	5
-3062316	IRAK4	10000	5
-3062316	ITK	10000	5
-3062316	JAK1(JH2domain-pseudokinase)	10000	5
-3062316	JAK2(JH1domain-catalytic)	1000	5.99996
-3062316	JAK3(JH1domain-catalytic)	640	6.19375
-3062316	JNK1	10000	5
-3062316	JNK2	10000	5
-3062316	JNK3	10000	5
-3062316	KIT(V559D-V654A)	10000	5
-3062316	LCK	0.2	9.52288
-3062316	LIMK1	570	6.24405
-3062316	LIMK2	86	7.065
-3062316	LKB1	10000	5
-3062316	LOK	1200	5.92078
-3062316	MAP4K3	640	6.19375
-3062316	MAPKAPK2	10000	5
-3062316	MARK1	10000	5
-3062316	MARK2	10000	5
-3062316	MARK3	10000	5
-3062316	MARK4	10000	5
-3062316	MEK1	1000	5.99996
-3062316	MEK2	1400	5.85384
-3062316	MEK4	10000	5
-3062316	MEK6	10000	5
-3062316	MELK	10000	5
-3062316	MERTK	10000	5
-3062316	MET(Y1235D)	10000	5
-3062316	MKK7	10000	5
-3062316	MKNK1	10000	5
-3062316	MKNK2	10000	5
-3062316	MLK1	10000	5
-3062316	MRCKB	2100	5.67776
-3062316	MST1	3800	5.4202
-3062316	MST1R	10000	5
-3062316	MST2	10000	5
-3062316	MST3	10000	5
-3062316	MST4	1900	5.72122
-3062316	MYLK4	10000	5
-3062316	NDR1	10000	5
-3062316	NEK1	10000	5
-3062316	NEK2	6500	5.18708
-3062316	NEK7	10000	5
-3062316	OSR1	10000	5
-3062316	PAK1	10000	5
-3062316	PAK3	10000	5
-3062316	PAK4	10000	5
-3062316	PAK6	10000	5
-3062316	PAK7	10000	5
-3062316	PDGFRA	0.47	9.24413
-3062316	PDPK1	10000	5
-3062316	PHKG2	10000	5
-3062316	PIM1	10000	5
-3062316	PIM2	10000	5
-3062316	PKAC-alpha	10000	5
-3062316	PKMYT1	130	6.88572
-3062316	PKN1	10000	5
-3062316	PKN2	10000	5
-3062316	PLK1	10000	5
-3062316	PLK2	10000	5
-3062316	PLK3	10000	5
-3062316	PLK4	10000	5
-3062316	PRKCH	10000	5
-3062316	PRKCI	10000	5
-3062316	PRKCQ	10000	5
-3062316	PRKG1	10000	5
-3062316	PRKR	10000	5
-3062316	PRP4	10000	5
-3062316	PYK2	10000	5
-3062316	RAF1	570	6.24405
-3062316	RET(V804M)	10000	5
-3062316	RIPK1	10000	5
-3062316	RIPK2	31	7.50724
-3062316	ROCK1	10000	5
-3062316	ROCK2	10000	5
-3062316	ROS1	10000	5
-3062316	RPS6KA5(KinDom.2-C-terminal)	10000	5
-3062316	RSK2(KinDom.1-N-terminal)	10000	5
-3062316	RSK3(KinDom.2-C-terminal)	10000	5
-3062316	S6K1	10000	5
-3062316	SLK	720	6.14261
-3062316	SNRK	10000	5
-3062316	SRC	0.21	9.50864
-3062316	SRPK1	10000	5
-3062316	SRPK2	10000	5
-3062316	STK16	10000	5
-3062316	SYK	2900	5.53759
-3062316	TAK1	3700	5.43179
-3062316	TAOK3	2300	5.63825
-3062316	TBK1	10000	5
-3062316	TGFBR1	230	6.63808
-3062316	TGFBR2	2900	5.53759
-3062316	TIE2	10000	5
-3062316	TLK2	10000	5
-3062316	TNIK	2000	5.69895
-3062316	TNK2	5.6	8.24413
-3062316	TNNI3K	11	7.95468
-3062316	TRKB	10000	5
-3062316	TRKC	10000	5
-3062316	TTK	10000	5
-3062316	TYK2(JH2domain-pseudokinase)	1800	5.7447
-3062316	ULK1	10000	5
-3062316	ULK2	10000	5
-3062316	ULK3	4600	5.33723
-3062316	VEGFR2	2900	5.53759
-3062316	VRK2	3200	5.49484
-3062316	WEE1	7000	5.1549
-3062316	WEE2	200	6.69875
-3062316	YANK1	10000	5
-3062316	YSK1	3400	5.46851
-3062316	ZAK	45	7.34582
-3062316	ZAP70	10000	5
-3062316	p38-alpha	27	7.56703
-3062316	p38-beta	410	6.38711
-3062316	p38-delta	10000	5
-3062316	p38-gamma	10000	5
-3081361	AAK1	10000	5
-3081361	ABL1p	770	6.11345
-3081361	ABL2	69	7.16052
-3081361	ACVR1	150	6.82362
-3081361	ACVR2A	10000	5
-3081361	ACVR2B	10000	5
-3081361	ACVRL1	470	6.32781
-3081361	AKT1	10000	5
-3081361	AKT2	10000	5
-3081361	ALK	2100	5.67776
-3081361	AMPK-alpha1	3000	5.52286
-3081361	AMPK-alpha2	10000	5
-3081361	ASK1	10000	5
-3081361	AURKA	10000	5
-3081361	AURKB	10000	5
-3081361	AURKC	1500	5.82388
-3081361	AXL	250	6.60189
-3081361	BIKE	10000	5
-3081361	BMPR1B	240	6.61961
-3081361	BMPR2	10000	5
-3081361	BMX	10000	5
-3081361	BRAF(V600E)	10000	5
-3081361	BRK	160	6.79561
-3081361	CAMK1	10000	5
-3081361	CAMK1D	10000	5
-3081361	CAMK1G	10000	5
-3081361	CAMK2A	10000	5
-3081361	CAMK2B	10000	5
-3081361	CAMK2D	10000	5
-3081361	CAMK2G	10000	5
-3081361	CAMK4	10000	5
-3081361	CAMKK1	10000	5
-3081361	CAMKK2	10000	5
-3081361	CASK	10000	5
-3081361	CDC2L5	10000	5
-3081361	CDK2	10000	5
-3081361	CDK4-cyclinD3	10000	5
-3081361	CDK5	10000	5
-3081361	CDK7	4100	5.38721
-3081361	CDK8	10000	5
-3081361	CDK9	10000	5
-3081361	CDKL1	10000	5
-3081361	CDKL2	10000	5
-3081361	CDKL3	10000	5
-3081361	CDKL5	10000	5
-3081361	CHEK1	10000	5
-3081361	CHEK2	10000	5
-3081361	CLK1	10000	5
-3081361	CLK2	10000	5
-3081361	CLK3	10000	5
-3081361	CLK4	10000	5
-3081361	CSF1R	1200	5.92078
-3081361	CSK	2500	5.60204
-3081361	CSNK1A1	10000	5
-3081361	CSNK1D	10000	5
-3081361	CSNK1E	3000	5.52286
-3081361	CSNK1G1	10000	5
-3081361	CSNK1G2	10000	5
-3081361	CSNK1G3	10000	5
-3081361	CSNK2A1	10000	5
-3081361	CSNK2A2	10000	5
-3081361	DAPK1	10000	5
-3081361	DAPK2	10000	5
-3081361	DAPK3	10000	5
-3081361	DCAMKL1	10000	5
-3081361	DDR1	11	7.95468
-3081361	DDR2	320	6.49471
-3081361	DLK	10000	5
-3081361	DMPK	10000	5
-3081361	DRAK2	10000	5
-3081361	DYRK1A	10000	5
-3081361	DYRK2	10000	5
-3081361	EGFR(T790M)	230	6.63808
-3081361	EPHA2	1100	5.95857
-3081361	EPHA3	2000	5.69895
-3081361	EPHA5	240	6.61961
-3081361	EPHA7	2400	5.61977
-3081361	EPHA8	91	7.04048
-3081361	EPHB1	290	6.53745
-3081361	EPHB2	440	6.35645
-3081361	EPHB3	10000	5
-3081361	ERBB2	2600	5.58501
-3081361	ERBB3	160	6.79561
-3081361	ERBB4	480	6.31867
-3081361	ERK1	10000	5
-3081361	ERK2	10000	5
-3081361	ERK3	1500	5.82388
-3081361	ERK5	10000	5
-3081361	ERN1	10000	5
-3081361	FAK	10000	5
-3081361	FES	10000	5
-3081361	FGFR1	560	6.25173
-3081361	FGFR2	1100	5.95857
-3081361	FGFR3(G697C)	6900	5.16114
-3081361	FGFR4	2300	5.63825
-3081361	FLT1	260	6.58486
-3081361	FLT3(R834Q)	1800	5.7447
-3081361	FYN	360	6.44358
-3081361	GAK	86	7.065
-3081361	GCN2(KinDom2S808G)	10000	5
-3081361	GRK4	10000	5
-3081361	GSK3B	10000	5
-3081361	HCK	360	6.44358
-3081361	HIPK2	10000	5
-3081361	HPK1	5500	5.25963
-3081361	IGF1R	10000	5
-3081361	IKK-alpha	10000	5
-3081361	IKK-beta	10000	5
-3081361	INSR	10000	5
-3081361	IRAK1	1200	5.92078
-3081361	IRAK3	10000	5
-3081361	IRAK4	75	7.12436
-3081361	ITK	10000	5
-3081361	JAK1(JH2domain-pseudokinase)	10000	5
-3081361	JAK2(JH1domain-catalytic)	10000	5
-3081361	JAK3(JH1domain-catalytic)	10000	5
-3081361	JNK1	10000	5
-3081361	JNK2	10000	5
-3081361	JNK3	10000	5
-3081361	KIT(V559D-V654A)	2000	5.69895
-3081361	LCK	17	7.767
-3081361	LIMK1	10000	5
-3081361	LIMK2	10000	5
-3081361	LKB1	10000	5
-3081361	LOK	81	7.09098
-3081361	MAP4K3	1500	5.82388
-3081361	MAPKAPK2	10000	5
-3081361	MARK1	10000	5
-3081361	MARK2	10000	5
-3081361	MARK3	10000	5
-3081361	MARK4	10000	5
-3081361	MEK1	1800	5.7447
-3081361	MEK2	1100	5.95857
-3081361	MEK4	10000	5
-3081361	MEK6	10000	5
-3081361	MELK	10000	5
-3081361	MERTK	1400	5.85384
-3081361	MET(Y1235D)	10000	5
-3081361	MKK7	10000	5
-3081361	MKNK1	360	6.44358
-3081361	MKNK2	1700	5.76953
-3081361	MLK1	10000	5
-3081361	MRCKB	2500	5.60204
-3081361	MST1	10000	5
-3081361	MST1R	10000	5
-3081361	MST2	10000	5
-3081361	MST3	10000	5
-3081361	MST4	10000	5
-3081361	MYLK4	10000	5
-3081361	NDR1	10000	5
-3081361	NEK1	10000	5
-3081361	NEK2	10000	5
-3081361	NEK7	10000	5
-3081361	OSR1	10000	5
-3081361	PAK1	10000	5
-3081361	PAK3	10000	5
-3081361	PAK4	10000	5
-3081361	PAK6	10000	5
-3081361	PAK7	10000	5
-3081361	PDGFRA	230	6.63808
-3081361	PDPK1	10000	5
-3081361	PHKG2	7900	5.10237
-3081361	PIM1	10000	5
-3081361	PIM2	10000	5
-3081361	PKAC-alpha	10000	5
-3081361	PKMYT1	10000	5
-3081361	PKN1	10000	5
-3081361	PKN2	10000	5
-3081361	PLK1	10000	5
-3081361	PLK2	10000	5
-3081361	PLK3	10000	5
-3081361	PLK4	620	6.20754
-3081361	PRKCH	10000	5
-3081361	PRKCI	10000	5
-3081361	PRKCQ	10000	5
-3081361	PRKG1	10000	5
-3081361	PRKR	10000	5
-3081361	PRP4	10000	5
-3081361	PYK2	10000	5
-3081361	RAF1	10000	5
-3081361	RET(V804M)	10000	5
-3081361	RIPK1	10000	5
-3081361	RIPK2	4.6	8.3279
-3081361	ROCK1	10000	5
-3081361	ROCK2	3600	5.44369
-3081361	ROS1	10000	5
-3081361	RPS6KA5(KinDom.2-C-terminal)	10000	5
-3081361	RSK2(KinDom.1-N-terminal)	10000	5
-3081361	RSK3(KinDom.2-C-terminal)	10000	5
-3081361	S6K1	1600	5.79585
-3081361	SLK	95	7.02182
-3081361	SNRK	10000	5
-3081361	SRC	70	7.15428
-3081361	SRPK1	10000	5
-3081361	SRPK2	10000	5
-3081361	STK16	10000	5
-3081361	SYK	10000	5
-3081361	TAK1	10000	5
-3081361	TAOK3	10000	5
-3081361	TBK1	10000	5
-3081361	TGFBR1	10000	5
-3081361	TGFBR2	10000	5
-3081361	TIE2	1000	5.99996
-3081361	TLK2	10000	5
-3081361	TNIK	2300	5.63825
-3081361	TNK2	10000	5
-3081361	TNNI3K	2800	5.55283
-3081361	TRKB	10000	5
-3081361	TRKC	10000	5
-3081361	TTK	10000	5
-3081361	TYK2(JH2domain-pseudokinase)	10000	5
-3081361	ULK1	10000	5
-3081361	ULK2	10000	5
-3081361	ULK3	6400	5.19381
-3081361	VEGFR2	820	6.08613
-3081361	VRK2	10000	5
-3081361	WEE1	10000	5
-3081361	WEE2	10000	5
-3081361	YANK1	5000	5.30102
-3081361	YSK1	10000	5
-3081361	ZAK	5100	5.29242
-3081361	ZAP70	10000	5
-3081361	p38-alpha	10000	5
-3081361	p38-beta	10000	5
-3081361	p38-delta	10000	5
-3081361	p38-gamma	10000	5
-4908365	AAK1	520	6.28391
-4908365	ABL1p	8600	5.0655
-4908365	ABL2	5300	5.27572
-4908365	ACVR1	390	6.40882
-4908365	ACVR2A	10000	5
-4908365	ACVR2B	10000	5
-4908365	ACVRL1	1900	5.72122
-4908365	AKT1	10000	5
-4908365	AKT2	10000	5
-4908365	ALK	840	6.07567
-4908365	AMPK-alpha1	200	6.69875
-4908365	AMPK-alpha2	4.1	8.37675
-4908365	ASK1	10000	5
-4908365	AURKA	10000	5
-4908365	AURKB	2900	5.53759
-4908365	AURKC	3000	5.52286
-4908365	AXL	5.3	8.26761
-4908365	BIKE	140	6.85356
-4908365	BMPR1B	370	6.43168
-4908365	BMPR2	310	6.5085
-4908365	BMX	780	6.10785
-4908365	BRAF(V600E)	10000	5
-4908365	BRK	10000	5
-4908365	CAMK1	10000	5
-4908365	CAMK1D	6600	5.18045
-4908365	CAMK1G	6200	5.2076
-4908365	CAMK2A	10000	5
-4908365	CAMK2B	10000	5
-4908365	CAMK2D	10000	5
-4908365	CAMK2G	10000	5
-4908365	CAMK4	10000	5
-4908365	CAMKK1	2800	5.55283
-4908365	CAMKK2	10000	5
-4908365	CASK	10000	5
-4908365	CDC2L5	10000	5
-4908365	CDK2	10000	5
-4908365	CDK4-cyclinD3	10000	5
-4908365	CDK5	10000	5
-4908365	CDK7	10000	5
-4908365	CDK8	10000	5
-4908365	CDK9	10000	5
-4908365	CDKL1	10000	5
-4908365	CDKL2	10000	5
-4908365	CDKL3	10000	5
-4908365	CDKL5	10000	5
-4908365	CHEK1	9.9	8
-4908365	CHEK2	10000	5
-4908365	CLK1	900	6.04571
-4908365	CLK2	940	6.02683
-4908365	CLK3	10000	5
-4908365	CLK4	1300	5.88602
-4908365	CSF1R	3.2	8.48149
-4908365	CSK	10000	5
-4908365	CSNK1A1	10000	5
-4908365	CSNK1D	10000	5
-4908365	CSNK1E	10000	5
-4908365	CSNK1G1	10000	5
-4908365	CSNK1G2	10000	5
-4908365	CSNK1G3	10000	5
-4908365	CSNK2A1	10000	5
-4908365	CSNK2A2	6200	5.2076
-4908365	DAPK1	5000	5.30102
-4908365	DAPK2	3400	5.46851
-4908365	DAPK3	4700	5.32789
-4908365	DCAMKL1	8300	5.08092
-4908365	DDR1	9.4	8.02228
-4908365	DDR2	100	6.99957
-4908365	DLK	330	6.48135
-4908365	DMPK	10000	5
-4908365	DRAK2	7500	5.12493
-4908365	DYRK1A	10000	5
-4908365	DYRK2	10000	5
-4908365	EGFR(T790M)	10000	5
-4908365	EPHA2	6100	5.21466
-4908365	EPHA3	1600	5.79585
-4908365	EPHA5	5500	5.25963
-4908365	EPHA7	6700	5.17392
-4908365	EPHA8	10000	5
-4908365	EPHB1	1500	5.82388
-4908365	EPHB2	3300	5.48147
-4908365	EPHB3	10000	5
-4908365	ERBB2	10000	5
-4908365	ERBB3	10000	5
-4908365	ERBB4	10000	5
-4908365	ERK1	10000	5
-4908365	ERK2	10000	5
-4908365	ERK3	10000	5
-4908365	ERK5	10000	5
-4908365	ERN1	5700	5.24412
-4908365	FAK	3700	5.43179
-4908365	FES	1100	5.95857
-4908365	FGFR1	3500	5.45592
-4908365	FGFR2	3600	5.44369
-4908365	FGFR3(G697C)	1600	5.79585
-4908365	FGFR4	10000	5
-4908365	FLT1	53	7.27491
-4908365	FLT3(R834Q)	78	7.10735
-4908365	FYN	340	6.46839
-4908365	GAK	870	6.06043
-4908365	GCN2(KinDom2S808G)	81	7.09098
-4908365	GRK4	2200	5.65756
-4908365	GSK3B	720	6.14261
-4908365	HCK	3700	5.43179
-4908365	HIPK2	3600	5.44369
-4908365	HPK1	370	6.43168
-4908365	IGF1R	1100	5.95857
-4908365	IKK-alpha	10000	5
-4908365	IKK-beta	10000	5
-4908365	INSR	330	6.48135
-4908365	IRAK1	220	6.65738
-4908365	IRAK3	10000	5
-4908365	IRAK4	860	6.06545
-4908365	ITK	490	6.30972
-4908365	JAK1(JH2domain-pseudokinase)	200	6.69875
-4908365	JAK2(JH1domain-catalytic)	9.9	8
-4908365	JAK3(JH1domain-catalytic)	18	7.74232
-4908365	JNK1	830	6.08087
-4908365	JNK2	1400	5.85384
-4908365	JNK3	240	6.61961
-4908365	KIT(V559D-V654A)	60	7.22113
-4908365	LCK	180	6.74449
-4908365	LIMK1	10000	5
-4908365	LIMK2	10000	5
-4908365	LKB1	10000	5
-4908365	LOK	1700	5.76953
-4908365	MAP4K3	210	6.67757
-4908365	MAPKAPK2	10000	5
-4908365	MARK1	4200	5.37674
-4908365	MARK2	2300	5.63825
-4908365	MARK3	6200	5.2076
-4908365	MARK4	5300	5.27572
-4908365	MEK1	200	6.69875
-4908365	MEK2	420	6.37665
-4908365	MEK4	3400	5.46851
-4908365	MEK6	3200	5.49484
-4908365	MELK	1100	5.95857
-4908365	MERTK	86	7.065
-4908365	MET(Y1235D)	5400	5.2676
-4908365	MKK7	10000	5
-4908365	MKNK1	10000	5
-4908365	MKNK2	10000	5
-4908365	MLK1	10000	5
-4908365	MRCKB	10000	5
-4908365	MST1	48	7.31785
-4908365	MST1R	10000	5
-4908365	MST2	160	6.79561
-4908365	MST3	2100	5.67776
-4908365	MST4	1200	5.92078
-4908365	MYLK4	870	6.06043
-4908365	NDR1	10000	5
-4908365	NEK1	10000	5
-4908365	NEK2	10000	5
-4908365	NEK7	10000	5
-4908365	OSR1	10000	5
-4908365	PAK1	10000	5
-4908365	PAK3	370	6.43168
-4908365	PAK4	1500	5.82388
-4908365	PAK6	5600	5.2518
-4908365	PAK7	410	6.38711
-4908365	PDGFRA	27	7.56703
-4908365	PDPK1	3900	5.40892
-4908365	PHKG2	1700	5.76953
-4908365	PIM1	2300	5.63825
-4908365	PIM2	620	6.20754
-4908365	PKAC-alpha	10000	5
-4908365	PKMYT1	10000	5
-4908365	PKN1	2400	5.61977
-4908365	PKN2	4700	5.32789
-4908365	PLK1	10000	5
-4908365	PLK2	10000	5
-4908365	PLK3	10000	5
-4908365	PLK4	31	7.50724
-4908365	PRKCH	10000	5
-4908365	PRKCI	10000	5
-4908365	PRKCQ	10000	5
-4908365	PRKG1	10000	5
-4908365	PRKR	10000	5
-4908365	PRP4	8700	5.06048
-4908365	PYK2	760	6.11913
-4908365	RAF1	10000	5
-4908365	RET(V804M)	9.2	8.03152
-4908365	RIPK1	240	6.61961
-4908365	RIPK2	10000	5
-4908365	ROCK1	10000	5
-4908365	ROCK2	10000	5
-4908365	ROS1	4500	5.34678
-4908365	RPS6KA5(KinDom.2-C-terminal)	10000	5
-4908365	RSK2(KinDom.1-N-terminal)	440	6.35645
-4908365	RSK3(KinDom.2-C-terminal)	10000	5
-4908365	S6K1	10000	5
-4908365	SLK	720	6.14261
-4908365	SNRK	10000	5
-4908365	SRC	2400	5.61977
-4908365	SRPK1	1700	5.76953
-4908365	SRPK2	2200	5.65756
-4908365	STK16	18	7.74232
-4908365	SYK	9000	5.04575
-4908365	TAK1	7.2	8.13668
-4908365	TAOK3	2200	5.65756
-4908365	TBK1	470	6.32781
-4908365	TGFBR1	1100	5.95857
-4908365	TGFBR2	2000	5.69895
-4908365	TIE2	10000	5
-4908365	TLK2	10000	5
-4908365	TNIK	150	6.82362
-4908365	TNK2	870	6.06043
-4908365	TNNI3K	10000	5
-4908365	TRKB	120	6.92046
-4908365	TRKC	68	7.16685
-4908365	TTK	34	7.46725
-4908365	TYK2(JH2domain-pseudokinase)	470	6.32781
-4908365	ULK1	1900	5.72122
-4908365	ULK2	450	6.34669
-4908365	ULK3	900	6.04571
-4908365	VEGFR2	460	6.33715
-4908365	VRK2	10000	5
-4908365	WEE1	10000	5
-4908365	WEE2	10000	5
-4908365	YANK1	10000	5
-4908365	YSK1	3100	5.50862
-4908365	ZAK	10000	5
-4908365	ZAP70	10000	5
-4908365	p38-alpha	10000	5
-4908365	p38-beta	10000	5
-4908365	p38-delta	10000	5
-4908365	p38-gamma	10000	5
-5287969	AAK1	5300	5.27572
-5287969	ABL1p	10000	5
-5287969	ABL2	10000	5
-5287969	ACVR1	1900	5.72122
-5287969	ACVR2A	3100	5.50862
-5287969	ACVR2B	2400	5.61977
-5287969	ACVRL1	4500	5.34678
-5287969	AKT1	10000	5
-5287969	AKT2	10000	5
-5287969	ALK	670	6.17386
-5287969	AMPK-alpha1	10000	5
-5287969	AMPK-alpha2	10000	5
-5287969	ASK1	10000	5
-5287969	AURKA	10000	5
-5287969	AURKB	10000	5
-5287969	AURKC	10000	5
-5287969	AXL	3500	5.45592
-5287969	BIKE	10000	5
-5287969	BMPR1B	450	6.34669
-5287969	BMPR2	10000	5
-5287969	BMX	10000	5
-5287969	BRAF(V600E)	10000	5
-5287969	BRK	10000	5
-5287969	CAMK1	10000	5
-5287969	CAMK1D	10000	5
-5287969	CAMK1G	10000	5
-5287969	CAMK2A	1700	5.76953
-5287969	CAMK2B	4700	5.32789
-5287969	CAMK2D	1600	5.79585
-5287969	CAMK2G	2600	5.58501
-5287969	CAMK4	3200	5.49484
-5287969	CAMKK1	79	7.10182
-5287969	CAMKK2	430	6.36643
-5287969	CASK	10000	5
-5287969	CDC2L5	430	6.36643
-5287969	CDK2	550	6.25956
-5287969	CDK4-cyclinD3	9	8.04096
-5287969	CDK5	110	6.95821
-5287969	CDK7	23	7.63639
-5287969	CDK8	120	6.92046
-5287969	CDK9	6.4	8.18709
-5287969	CDKL1	10000	5
-5287969	CDKL2	10000	5
-5287969	CDKL3	10000	5
-5287969	CDKL5	7.1	8.14267
-5287969	CHEK1	10000	5
-5287969	CHEK2	10000	5
-5287969	CLK1	1700	5.76953
-5287969	CLK2	2200	5.65756
-5287969	CLK3	1600	5.79585
-5287969	CLK4	10000	5
-5287969	CSF1R	2800	5.55283
-5287969	CSK	10000	5
-5287969	CSNK1A1	3100	5.50862
-5287969	CSNK1D	10000	5
-5287969	CSNK1E	10000	5
-5287969	CSNK1G1	1200	5.92078
-5287969	CSNK1G2	10000	5
-5287969	CSNK1G3	10000	5
-5287969	CSNK2A1	10000	5
-5287969	CSNK2A2	10000	5
-5287969	DAPK1	10000	5
-5287969	DAPK2	10000	5
-5287969	DAPK3	10000	5
-5287969	DCAMKL1	2100	5.67776
-5287969	DDR1	10000	5
-5287969	DDR2	10000	5
-5287969	DLK	10000	5
-5287969	DMPK	650	6.18702
-5287969	DRAK2	1900	5.72122
-5287969	DYRK1A	77	7.11295
-5287969	DYRK2	10000	5
-5287969	EGFR(T790M)	4000	5.39793
-5287969	EPHA2	2500	5.60204
-5287969	EPHA3	3300	5.48147
-5287969	EPHA5	3500	5.45592
-5287969	EPHA7	10000	5
-5287969	EPHA8	10000	5
-5287969	EPHB1	1500	5.82388
-5287969	EPHB2	10000	5
-5287969	EPHB3	10000	5
-5287969	ERBB2	10000	5
-5287969	ERBB3	9200	5.03621
-5287969	ERBB4	5000	5.30102
-5287969	ERK1	10000	5
-5287969	ERK2	10000	5
-5287969	ERK3	10000	5
-5287969	ERK5	620	6.20754
-5287969	ERN1	10000	5
-5287969	FAK	10000	5
-5287969	FES	10000	5
-5287969	FGFR1	10000	5
-5287969	FGFR2	10000	5
-5287969	FGFR3(G697C)	10000	5
-5287969	FGFR4	10000	5
-5287969	FLT1	10000	5
-5287969	FLT3(R834Q)	10000	5
-5287969	FYN	10000	5
-5287969	GAK	370	6.43168
-5287969	GCN2(KinDom2S808G)	10000	5
-5287969	GRK4	10000	5
-5287969	GSK3B	730	6.13662
-5287969	HCK	10000	5
-5287969	HIPK2	4200	5.37674
-5287969	HPK1	3300	5.48147
-5287969	IGF1R	10000	5
-5287969	IKK-alpha	10000	5
-5287969	IKK-beta	10000	5
-5287969	INSR	10000	5
-5287969	IRAK1	540	6.26753
-5287969	IRAK3	10000	5
-5287969	IRAK4	1500	5.82388
-5287969	ITK	10000	5
-5287969	JAK1(JH2domain-pseudokinase)	10000	5
-5287969	JAK2(JH1domain-catalytic)	5500	5.25963
-5287969	JAK3(JH1domain-catalytic)	1600	5.79585
-5287969	JNK1	1600	5.79585
-5287969	JNK2	10000	5
-5287969	JNK3	5500	5.25963
-5287969	KIT(V559D-V654A)	10000	5
-5287969	LCK	10000	5
-5287969	LIMK1	10000	5
-5287969	LIMK2	10000	5
-5287969	LKB1	10000	5
-5287969	LOK	10000	5
-5287969	MAP4K3	4500	5.34678
-5287969	MAPKAPK2	10000	5
-5287969	MARK1	10000	5
-5287969	MARK2	10000	5
-5287969	MARK3	10000	5
-5287969	MARK4	10000	5
-5287969	MEK1	10000	5
-5287969	MEK2	10000	5
-5287969	MEK4	2300	5.63825
-5287969	MEK6	10000	5
-5287969	MELK	10000	5
-5287969	MERTK	6800	5.16748
-5287969	MET(Y1235D)	10000	5
-5287969	MKK7	10000	5
-5287969	MKNK1	10000	5
-5287969	MKNK2	3200	5.49484
-5287969	MLK1	5700	5.24412
-5287969	MRCKB	3300	5.48147
-5287969	MST1	10000	5
-5287969	MST1R	10000	5
-5287969	MST2	9400	5.02687
-5287969	MST3	10000	5
-5287969	MST4	10000	5
-5287969	MYLK4	10000	5
-5287969	NDR1	10000	5
-5287969	NEK1	10000	5
-5287969	NEK2	10000	5
-5287969	NEK7	10000	5
-5287969	OSR1	10000	5
-5287969	PAK1	10000	5
-5287969	PAK3	10000	5
-5287969	PAK4	10000	5
-5287969	PAK6	10000	5
-5287969	PAK7	10000	5
-5287969	PDGFRA	5900	5.22914
-5287969	PDPK1	10000	5
-5287969	PHKG2	2900	5.53759
-5287969	PIM1	560	6.25173
-5287969	PIM2	770	6.11345
-5287969	PKAC-alpha	10000	5
-5287969	PKMYT1	10000	5
-5287969	PKN1	3500	5.45592
-5287969	PKN2	10000	5
-5287969	PLK1	10000	5
-5287969	PLK2	10000	5
-5287969	PLK3	10000	5
-5287969	PLK4	8400	5.07572
-5287969	PRKCH	350	6.45581
-5287969	PRKCI	10000	5
-5287969	PRKCQ	350	6.45581
-5287969	PRKG1	10000	5
-5287969	PRKR	5200	5.28399
-5287969	PRP4	10000	5
-5287969	PYK2	3100	5.50862
-5287969	RAF1	10000	5
-5287969	RET(V804M)	10000	5
-5287969	RIPK1	10000	5
-5287969	RIPK2	10000	5
-5287969	ROCK1	1200	5.92078
-5287969	ROCK2	1500	5.82388
-5287969	ROS1	10000	5
-5287969	RPS6KA5(KinDom.2-C-terminal)	10000	5
-5287969	RSK2(KinDom.1-N-terminal)	1000	5.99996
-5287969	RSK3(KinDom.2-C-terminal)	4300	5.36652
-5287969	S6K1	3700	5.43179
-5287969	SLK	10000	5
-5287969	SNRK	10000	5
-5287969	SRC	10000	5
-5287969	SRPK1	10000	5
-5287969	SRPK2	10000	5
-5287969	STK16	10000	5
-5287969	SYK	10000	5
-5287969	TAK1	2900	5.53759
-5287969	TAOK3	99	7.00393
-5287969	TBK1	470	6.32781
-5287969	TGFBR1	10000	5
-5287969	TGFBR2	5600	5.2518
-5287969	TIE2	10000	5
-5287969	TLK2	10000	5
-5287969	TNIK	10000	5
-5287969	TNK2	10000	5
-5287969	TNNI3K	55	7.25885
-5287969	TRKB	10000	5
-5287969	TRKC	10000	5
-5287969	TTK	10000	5
-5287969	TYK2(JH2domain-pseudokinase)	180	6.74449
-5287969	ULK1	10000	5
-5287969	ULK2	470	6.32781
-5287969	ULK3	10000	5
-5287969	VEGFR2	10000	5
-5287969	VRK2	63	7.19997
-5287969	WEE1	10000	5
-5287969	WEE2	10000	5
-5287969	YANK1	5500	5.25963
-5287969	YSK1	10000	5
-5287969	ZAK	10000	5
-5287969	ZAP70	10000	5
-5287969	p38-alpha	10000	5
-5287969	p38-beta	10000	5
-5287969	p38-delta	10000	5
-5287969	p38-gamma	10000	5
-5328940	AAK1	2300	5.63825
-5328940	ABL1p	21	7.67572
-5328940	ABL2	1.5	8.79588
-5328940	ACVR1	10000	5
-5328940	ACVR2A	10000	5
-5328940	ACVR2B	10000	5
-5328940	ACVRL1	10000	5
-5328940	AKT1	10000	5
-5328940	AKT2	10000	5
-5328940	ALK	690	6.16109
-5328940	AMPK-alpha1	3900	5.40892
-5328940	AMPK-alpha2	10000	5
-5328940	ASK1	10000	5
-5328940	AURKA	10000	5
-5328940	AURKB	10000	5
-5328940	AURKC	10000	5
-5328940	AXL	52	7.28316
-5328940	BIKE	350	6.45581
-5328940	BMPR1B	10000	5
-5328940	BMPR2	580	6.2365
-5328940	BMX	200	6.69875
-5328940	BRAF(V600E)	10000	5
-5328940	BRK	10000	5
-5328940	CAMK1	10000	5
-5328940	CAMK1D	550	6.25956
-5328940	CAMK1G	10000	5
-5328940	CAMK2A	4500	5.34678
-5328940	CAMK2B	10000	5
-5328940	CAMK2D	10000	5
-5328940	CAMK2G	3600	5.44369
-5328940	CAMK4	10000	5
-5328940	CAMKK1	10000	5
-5328940	CAMKK2	780	6.10785
-5328940	CASK	830	6.08087
-5328940	CDC2L5	10000	5
-5328940	CDK2	10000	5
-5328940	CDK4-cyclinD3	10000	5
-5328940	CDK5	10000	5
-5328940	CDK7	1200	5.92078
-5328940	CDK8	10000	5
-5328940	CDK9	10000	5
-5328940	CDKL1	10000	5
-5328940	CDKL2	10000	5
-5328940	CDKL3	10000	5
-5328940	CDKL5	10000	5
-5328940	CHEK1	3000	5.52286
-5328940	CHEK2	120	6.92046
-5328940	CLK1	600	6.22178
-5328940	CLK2	1700	5.76953
-5328940	CLK3	300	6.52273
-5328940	CLK4	3200	5.49484
-5328940	CSF1R	380	6.4201
-5328940	CSK	32	7.49349
-5328940	CSNK1A1	280	6.55269
-5328940	CSNK1D	240	6.61961
-5328940	CSNK1E	110	6.95821
-5328940	CSNK1G1	10000	5
-5328940	CSNK1G2	10000	5
-5328940	CSNK1G3	10000	5
-5328940	CSNK2A1	10000	5
-5328940	CSNK2A2	10000	5
-5328940	DAPK1	10000	5
-5328940	DAPK2	10000	5
-5328940	DAPK3	10000	5
-5328940	DCAMKL1	10000	5
-5328940	DDR1	120	6.92046
-5328940	DDR2	140	6.85356
-5328940	DLK	670	6.17386
-5328940	DMPK	91	7.04048
-5328940	DRAK2	10000	5
-5328940	DYRK1A	10000	5
-5328940	DYRK2	10000	5
-5328940	EGFR(T790M)	390	6.40882
-5328940	EPHA2	18	7.74232
-5328940	EPHA3	5.8	8.22915
-5328940	EPHA5	27	7.56703
-5328940	EPHA7	10000	5
-5328940	EPHA8	9	8.04096
-5328940	EPHB1	33	7.48017
-5328940	EPHB2	8.4	8.07058
-5328940	EPHB3	210	6.67757
-5328940	ERBB2	2500	5.60204
-5328940	ERBB3	0.77	9.06048
-5328940	ERBB4	26	7.58336
-5328940	ERK1	10000	5
-5328940	ERK2	10000	5
-5328940	ERK3	10000	5
-5328940	ERK5	2300	5.63825
-5328940	ERN1	10000	5
-5328940	FAK	570	6.24405
-5328940	FES	330	6.48135
-5328940	FGFR1	10000	5
-5328940	FGFR2	10000	5
-5328940	FGFR3(G697C)	10000	5
-5328940	FGFR4	10000	5
-5328940	FLT1	10000	5
-5328940	FLT3(R834Q)	10000	5
-5328940	FYN	11	7.95468
-5328940	GAK	1.3	8.85387
-5328940	GCN2(KinDom2S808G)	270	6.56848
-5328940	GRK4	4900	5.3098
-5328940	GSK3B	10000	5
-5328940	HCK	3.4	8.45593
-5328940	HIPK2	1900	5.72122
-5328940	HPK1	15	7.82102
-5328940	IGF1R	10000	5
-5328940	IKK-alpha	10000	5
-5328940	IKK-beta	10000	5
-5328940	INSR	10000	5
-5328940	IRAK1	600	6.22178
-5328940	IRAK3	10000	5
-5328940	IRAK4	360	6.44358
-5328940	ITK	1700	5.76953
-5328940	JAK1(JH2domain-pseudokinase)	10000	5
-5328940	JAK2(JH1domain-catalytic)	1100	5.95857
-5328940	JAK3(JH1domain-catalytic)	1200	5.92078
-5328940	JNK1	10000	5
-5328940	JNK2	10000	5
-5328940	JNK3	10000	5
-5328940	KIT(V559D-V654A)	10000	5
-5328940	LCK	0.59	9.16115
-5328940	LIMK1	10000	5
-5328940	LIMK2	10000	5
-5328940	LKB1	10000	5
-5328940	LOK	7	8.14874
-5328940	MAP4K3	5.1	8.284
-5328940	MAPKAPK2	10000	5
-5328940	MARK1	10000	5
-5328940	MARK2	10000	5
-5328940	MARK3	10000	5
-5328940	MARK4	10000	5
-5328940	MEK1	19	7.71897
-5328940	MEK2	9.9	8
-5328940	MEK4	2600	5.58501
-5328940	MEK6	1300	5.88602
-5328940	MELK	10000	5
-5328940	MERTK	110	6.95821
-5328940	MET(Y1235D)	6800	5.16748
-5328940	MKK7	5300	5.27572
-5328940	MKNK1	10000	5
-5328940	MKNK2	10000	5
-5328940	MLK1	2700	5.56862
-5328940	MRCKB	10000	5
-5328940	MST1	190	6.72102
-5328940	MST1R	6300	5.20065
-5328940	MST2	370	6.43168
-5328940	MST3	380	6.4201
-5328940	MST4	37	7.43063
-5328940	MYLK4	10000	5
-5328940	NDR1	10000	5
-5328940	NEK1	10000	5
-5328940	NEK2	1600	5.79585
-5328940	NEK7	10000	5
-5328940	OSR1	10000	5
-5328940	PAK1	2300	5.63825
-5328940	PAK3	5700	5.24412
-5328940	PAK4	10000	5
-5328940	PAK6	10000	5
-5328940	PAK7	10000	5
-5328940	PDGFRA	5100	5.29242
-5328940	PDPK1	10000	5
-5328940	PHKG2	1300	5.88602
-5328940	PIM1	10000	5
-5328940	PIM2	10000	5
-5328940	PKAC-alpha	10000	5
-5328940	PKMYT1	350	6.45581
-5328940	PKN1	2900	5.53759
-5328940	PKN2	3200	5.49484
-5328940	PLK1	1800	5.7447
-5328940	PLK2	960	6.01768
-5328940	PLK3	10000	5
-5328940	PLK4	10000	5
-5328940	PRKCH	10000	5
-5328940	PRKCI	10000	5
-5328940	PRKCQ	910	6.04091
-5328940	PRKG1	10000	5
-5328940	PRKR	10000	5
-5328940	PRP4	10000	5
-5328940	PYK2	390	6.40882
-5328940	RAF1	10000	5
-5328940	RET(V804M)	10000	5
-5328940	RIPK1	10000	5
-5328940	RIPK2	3700	5.43179
-5328940	ROCK1	870	6.06043
-5328940	ROCK2	360	6.44358
-5328940	ROS1	10000	5
-5328940	RPS6KA5(KinDom.2-C-terminal)	10000	5
-5328940	RSK2(KinDom.1-N-terminal)	1200	5.92078
-5328940	RSK3(KinDom.2-C-terminal)	10000	5
-5328940	S6K1	660	6.18039
-5328940	SLK	4.7	8.31876
-5328940	SNRK	10000	5
-5328940	SRC	1	8.95861
-5328940	SRPK1	10000	5
-5328940	SRPK2	10000	5
-5328940	STK16	10000	5
-5328940	SYK	290	6.53745
-5328940	TAK1	100	6.99957
-5328940	TAOK3	340	6.46839
-5328940	TBK1	250	6.60189
-5328940	TGFBR1	10000	5
-5328940	TGFBR2	10000	5
-5328940	TIE2	3900	5.40892
-5328940	TLK2	2100	5.67776
-5328940	TNIK	31	7.50724
-5328940	TNK2	29	7.53611
-5328940	TNNI3K	170	6.7693
-5328940	TRKB	1200	5.92078
-5328940	TRKC	3400	5.46851
-5328940	TTK	10000	5
-5328940	TYK2(JH2domain-pseudokinase)	6500	5.18708
-5328940	ULK1	1200	5.92078
-5328940	ULK2	450	6.34669
-5328940	ULK3	460	6.33715
-5328940	VEGFR2	10000	5
-5328940	VRK2	710	6.14868
-5328940	WEE1	510	6.29234
-5328940	WEE2	94	7.02641
-5328940	YANK1	1800	5.7447
-5328940	YSK1	900	6.04571
-5328940	ZAK	80	7.09637
-5328940	ZAP70	1600	5.79585
-5328940	p38-alpha	10000	5
-5328940	p38-beta	10000	5
-5328940	p38-delta	10000	5
-5328940	p38-gamma	10000	5
-5329102	AAK1	11	7.95468
-5329102	ABL1p	3600	5.44369
-5329102	ABL2	1000	5.99996
-5329102	ACVR1	10000	5
-5329102	ACVR2A	10000	5
-5329102	ACVR2B	10000	5
-5329102	ACVRL1	10000	5
-5329102	AKT1	10000	5
-5329102	AKT2	2700	5.56862
-5329102	ALK	170	6.7693
-5329102	AMPK-alpha1	19	7.71897
-5329102	AMPK-alpha2	89	7.05012
-5329102	ASK1	10000	5
-5329102	AURKA	1700	5.76953
-5329102	AURKB	380	6.4201
-5329102	AURKC	220	6.65738
-5329102	AXL	9	8.04096
-5329102	BIKE	5.5	8.25181
-5329102	BMPR1B	2400	5.61977
-5329102	BMPR2	570	6.24405
-5329102	BMX	10000	5
-5329102	BRAF(V600E)	10000	5
-5329102	BRK	4600	5.33723
-5329102	CAMK1	970	6.01318
-5329102	CAMK1D	510	6.29234
-5329102	CAMK1G	440	6.35645
-5329102	CAMK2A	80	7.09637
-5329102	CAMK2B	1400	5.85384
-5329102	CAMK2D	420	6.37665
-5329102	CAMK2G	690	6.16109
-5329102	CAMK4	890	6.05056
-5329102	CAMKK1	420	6.37665
-5329102	CAMKK2	1500	5.82388
-5329102	CASK	10000	5
-5329102	CDC2L5	10000	5
-5329102	CDK2	10000	5
-5329102	CDK4-cyclinD3	6200	5.2076
-5329102	CDK5	6900	5.16114
-5329102	CDK7	330	6.48135
-5329102	CDK8	10000	5
-5329102	CDK9	10000	5
-5329102	CDKL1	10000	5
-5329102	CDKL2	1100	5.95857
-5329102	CDKL3	10000	5
-5329102	CDKL5	10000	5
-5329102	CHEK1	300	6.52273
-5329102	CHEK2	10	7.99568
-5329102	CLK1	22	7.65561
-5329102	CLK2	20	7.6968
-5329102	CLK3	10000	5
-5329102	CLK4	29	7.53611
-5329102	CSF1R	2.5	8.58503
-5329102	CSK	10000	5
-5329102	CSNK1A1	99	7.00393
-5329102	CSNK1D	15	7.82102
-5329102	CSNK1E	13	7.88273
-5329102	CSNK1G1	930	6.03147
-5329102	CSNK1G2	110	6.95821
-5329102	CSNK1G3	240	6.61961
-5329102	CSNK2A1	900	6.04571
-5329102	CSNK2A2	160	6.79561
-5329102	DAPK1	120	6.92046
-5329102	DAPK2	150	6.82362
-5329102	DAPK3	22	7.65561
-5329102	DCAMKL1	370	6.43168
-5329102	DDR1	2000	5.69895
-5329102	DDR2	2900	5.53759
-5329102	DLK	100	6.99957
-5329102	DMPK	10000	5
-5329102	DRAK2	110	6.95821
-5329102	DYRK1A	200	6.69875
-5329102	DYRK2	680	6.16743
-5329102	EGFR(T790M)	10000	5
-5329102	EPHA2	10000	5
-5329102	EPHA3	2100	5.67776
-5329102	EPHA5	1200	5.92078
-5329102	EPHA7	2400	5.61977
-5329102	EPHA8	10000	5
-5329102	EPHB1	480	6.31867
-5329102	EPHB2	10000	5
-5329102	EPHB3	10000	5
-5329102	ERBB2	10000	5
-5329102	ERBB3	10000	5
-5329102	ERBB4	10000	5
-5329102	ERK1	10000	5
-5329102	ERK2	10000	5
-5329102	ERK3	10000	5
-5329102	ERK5	9900	5.00436
-5329102	ERN1	600	6.22178
-5329102	FAK	440	6.35645
-5329102	FES	960	6.01768
-5329102	FGFR1	520	6.28391
-5329102	FGFR2	570	6.24405
-5329102	FGFR3(G697C)	1400	5.85384
-5329102	FGFR4	2100	5.67776
-5329102	FLT1	1.8	8.72125
-5329102	FLT3(R834Q)	11	7.95468
-5329102	FYN	520	6.28391
-5329102	GAK	20	7.6968
-5329102	GCN2(KinDom2S808G)	180	6.74449
-5329102	GRK4	140	6.85356
-5329102	GSK3B	10000	5
-5329102	HCK	880	6.05547
-5329102	HIPK2	31	7.50724
-5329102	HPK1	16	7.79317
-5329102	IGF1R	2600	5.58501
-5329102	IKK-alpha	520	6.28391
-5329102	IKK-beta	10000	5
-5329102	INSR	500	6.30094
-5329102	IRAK1	14	7.85078
-5329102	IRAK3	940	6.02683
-5329102	IRAK4	66	7.1798
-5329102	ITK	13	7.88273
-5329102	JAK1(JH2domain-pseudokinase)	6000	5.22184
-5329102	JAK2(JH1domain-catalytic)	410	6.38711
-5329102	JAK3(JH1domain-catalytic)	1200	5.92078
-5329102	JNK1	10000	5
-5329102	JNK2	2400	5.61977
-5329102	JNK3	4300	5.36652
-5329102	KIT(V559D-V654A)	380	6.4201
-5329102	LCK	230	6.63808
-5329102	LIMK1	10000	5
-5329102	LIMK2	10000	5
-5329102	LKB1	38	7.41908
-5329102	LOK	19	7.71897
-5329102	MAP4K3	180	6.74449
-5329102	MAPKAPK2	10000	5
-5329102	MARK1	1200	5.92078
-5329102	MARK2	310	6.5085
-5329102	MARK3	410	6.38711
-5329102	MARK4	3600	5.44369
-5329102	MEK1	130	6.88572
-5329102	MEK2	110	6.95821
-5329102	MEK4	700	6.15484
-5329102	MEK6	5200	5.28399
-5329102	MELK	350	6.45581
-5329102	MERTK	26	7.58336
-5329102	MET(Y1235D)	7200	5.14266
-5329102	MKK7	10000	5
-5329102	MKNK1	3900	5.40892
-5329102	MKNK2	5700	5.24412
-5329102	MLK1	3400	5.46851
-5329102	MRCKB	10000	5
-5329102	MST1	19	7.71897
-5329102	MST1R	10000	5
-5329102	MST2	56	7.25104
-5329102	MST3	63	7.19997
-5329102	MST4	340	6.46839
-5329102	MYLK4	15	7.82102
-5329102	NDR1	410	6.38711
-5329102	NEK1	10000	5
-5329102	NEK2	1400	5.85384
-5329102	NEK7	4100	5.38721
-5329102	OSR1	530	6.27564
-5329102	PAK1	10000	5
-5329102	PAK3	16	7.79317
-5329102	PAK4	2300	5.63825
-5329102	PAK6	2400	5.61977
-5329102	PAK7	640	6.19375
-5329102	PDGFRA	0.79	9.05061
-5329102	PDPK1	3500	5.45592
-5329102	PHKG2	5.9	8.22185
-5329102	PIM1	10000	5
-5329102	PIM2	10000	5
-5329102	PKAC-alpha	10000	5
-5329102	PKMYT1	10000	5
-5329102	PKN1	710	6.14868
-5329102	PKN2	1300	5.88602
-5329102	PLK1	10000	5
-5329102	PLK2	4700	5.32789
-5329102	PLK3	10000	5
-5329102	PLK4	190	6.72102
-5329102	PRKCH	10000	5
-5329102	PRKCI	10000	5
-5329102	PRKCQ	4300	5.36652
-5329102	PRKG1	10000	5
-5329102	PRKR	670	6.17386
-5329102	PRP4	390	6.40882
-5329102	PYK2	82	7.08566
-5329102	RAF1	10000	5
-5329102	RET(V804M)	19	7.71897
-5329102	RIPK1	370	6.43168
-5329102	RIPK2	10000	5
-5329102	ROCK1	460	6.33715
-5329102	ROCK2	140	6.85356
-5329102	ROS1	10000	5
-5329102	RPS6KA5(KinDom.2-C-terminal)	1700	5.76953
-5329102	RSK2(KinDom.1-N-terminal)	580	6.2365
-5329102	RSK3(KinDom.2-C-terminal)	8400	5.07572
-5329102	S6K1	48	7.31785
-5329102	SLK	56	7.25104
-5329102	SNRK	640	6.19375
-5329102	SRC	2100	5.67776
-5329102	SRPK1	250	6.60189
-5329102	SRPK2	190	6.72102
-5329102	STK16	250	6.60189
-5329102	SYK	10000	5
-5329102	TAK1	93	7.03105
-5329102	TAOK3	210	6.67757
-5329102	TBK1	120	6.92046
-5329102	TGFBR1	10000	5
-5329102	TGFBR2	10000	5
-5329102	TIE2	10000	5
-5329102	TLK2	330	6.48135
-5329102	TNIK	25	7.60033
-5329102	TNK2	8900	5.05061
-5329102	TNNI3K	10000	5
-5329102	TRKB	590	6.22907
-5329102	TRKC	5100	5.29242
-5329102	TTK	63	7.19997
-5329102	TYK2(JH2domain-pseudokinase)	1600	5.79585
-5329102	ULK1	23	7.63639
-5329102	ULK2	13	7.88273
-5329102	ULK3	42	7.37572
-5329102	VEGFR2	1.5	8.79588
-5329102	VRK2	10000	5
-5329102	WEE1	1100	5.95857
-5329102	WEE2	10000	5
-5329102	YANK1	10000	5
-5329102	YSK1	290	6.53745
-5329102	ZAK	10000	5
-5329102	ZAP70	10000	5
-5329102	p38-alpha	10000	5
-5329102	p38-beta	10000	5
-5329102	p38-delta	10000	5
-5329102	p38-gamma	10000	5
-5494449	AAK1	290	6.53745
-5494449	ABL1p	7200	5.14266
-5494449	ABL2	4	8.38722
-5494449	ACVR1	1900	5.72122
-5494449	ACVR2A	10000	5
-5494449	ACVR2B	10000	5
-5494449	ACVRL1	9500	5.02227
-5494449	AKT1	10000	5
-5494449	AKT2	10000	5
-5494449	ALK	3100	5.50862
-5494449	AMPK-alpha1	1100	5.95857
-5494449	AMPK-alpha2	350	6.45581
-5494449	ASK1	10000	5
-5494449	AURKA	3.9	8.39794
-5494449	AURKB	7.4	8.12494
-5494449	AURKC	6.3	8.19382
-5494449	AXL	210	6.67757
-5494449	BIKE	65	7.18642
-5494449	BMPR1B	1100	5.95857
-5494449	BMPR2	7100	5.14874
-5494449	BMX	2600	5.58501
-5494449	BRAF(V600E)	10000	5
-5494449	BRK	10000	5
-5494449	CAMK1	7000	5.1549
-5494449	CAMK1D	4900	5.3098
-5494449	CAMK1G	6500	5.18708
-5494449	CAMK2A	10000	5
-5494449	CAMK2B	10000	5
-5494449	CAMK2D	10000	5
-5494449	CAMK2G	10000	5
-5494449	CAMK4	10000	5
-5494449	CAMKK1	4600	5.33723
-5494449	CAMKK2	10000	5
-5494449	CASK	10000	5
-5494449	CDC2L5	10000	5
-5494449	CDK2	10000	5
-5494449	CDK4-cyclinD3	10000	5
-5494449	CDK5	10000	5
-5494449	CDK7	10000	5
-5494449	CDK8	10000	5
-5494449	CDK9	10000	5
-5494449	CDKL1	10000	5
-5494449	CDKL2	49	7.30892
-5494449	CDKL3	350	6.45581
-5494449	CDKL5	2800	5.55283
-5494449	CHEK1	8700	5.06048
-5494449	CHEK2	10000	5
-5494449	CLK1	10000	5
-5494449	CLK2	10000	5
-5494449	CLK3	10000	5
-5494449	CLK4	10000	5
-5494449	CSF1R	1800	5.7447
-5494449	CSK	4800	5.31875
-5494449	CSNK1A1	10000	5
-5494449	CSNK1D	10000	5
-5494449	CSNK1E	10000	5
-5494449	CSNK1G1	10000	5
-5494449	CSNK1G2	10000	5
-5494449	CSNK1G3	10000	5
-5494449	CSNK2A1	10000	5
-5494449	CSNK2A2	10000	5
-5494449	DAPK1	10000	5
-5494449	DAPK2	10000	5
-5494449	DAPK3	9900	5.00436
-5494449	DCAMKL1	10000	5
-5494449	DDR1	28	7.55129
-5494449	DDR2	230	6.63808
-5494449	DLK	190	6.72102
-5494449	DMPK	10000	5
-5494449	DRAK2	10000	5
-5494449	DYRK1A	10000	5
-5494449	DYRK2	10000	5
-5494449	EGFR(T790M)	10000	5
-5494449	EPHA2	840	6.07567
-5494449	EPHA3	1500	5.82388
-5494449	EPHA5	10000	5
-5494449	EPHA7	10000	5
-5494449	EPHA8	500	6.30094
-5494449	EPHB1	1900	5.72122
-5494449	EPHB2	5600	5.2518
-5494449	EPHB3	10000	5
-5494449	ERBB2	10000	5
-5494449	ERBB3	7100	5.14874
-5494449	ERBB4	10000	5
-5494449	ERK1	10000	5
-5494449	ERK2	10000	5
-5494449	ERK3	10000	5
-5494449	ERK5	6800	5.16748
-5494449	ERN1	5600	5.2518
-5494449	FAK	10000	5
-5494449	FES	7400	5.13076
-5494449	FGFR1	550	6.25956
-5494449	FGFR2	570	6.24405
-5494449	FGFR3(G697C)	860	6.06545
-5494449	FGFR4	7200	5.14266
-5494449	FLT1	100	6.99957
-5494449	FLT3(R834Q)	130	6.88572
-5494449	FYN	530	6.27564
-5494449	GAK	3200	5.49484
-5494449	GCN2(KinDom2S808G)	1900	5.72122
-5494449	GRK4	400	6.39783
-5494449	GSK3B	10000	5
-5494449	HCK	6200	5.2076
-5494449	HIPK2	10000	5
-5494449	HPK1	72	7.14206
-5494449	IGF1R	740	6.13071
-5494449	IKK-alpha	10000	5
-5494449	IKK-beta	10000	5
-5494449	INSR	630	6.20059
-5494449	IRAK1	10000	5
-5494449	IRAK3	10000	5
-5494449	IRAK4	3700	5.43179
-5494449	ITK	350	6.45581
-5494449	JAK1(JH2domain-pseudokinase)	10000	5
-5494449	JAK2(JH1domain-catalytic)	190	6.72102
-5494449	JAK3(JH1domain-catalytic)	630	6.20059
-5494449	JNK1	10000	5
-5494449	JNK2	10000	5
-5494449	JNK3	2800	5.55283
-5494449	KIT(V559D-V654A)	2300	5.63825
-5494449	LCK	61	7.21396
-5494449	LIMK1	2600	5.58501
-5494449	LIMK2	2600	5.58501
-5494449	LKB1	1300	5.88602
-5494449	LOK	120	6.92046
-5494449	MAP4K3	290	6.53745
-5494449	MAPKAPK2	3800	5.4202
-5494449	MARK1	4900	5.3098
-5494449	MARK2	1400	5.85384
-5494449	MARK3	2500	5.60204
-5494449	MARK4	4900	5.3098
-5494449	MEK1	1800	5.7447
-5494449	MEK2	2000	5.69895
-5494449	MEK4	10000	5
-5494449	MEK6	2600	5.58501
-5494449	MELK	240	6.61961
-5494449	MERTK	1700	5.76953
-5494449	MET(Y1235D)	670	6.17386
-5494449	MKK7	10000	5
-5494449	MKNK1	10000	5
-5494449	MKNK2	5200	5.28399
-5494449	MLK1	390	6.40882
-5494449	MRCKB	10000	5
-5494449	MST1	200	6.69875
-5494449	MST1R	1300	5.88602
-5494449	MST2	510	6.29234
-5494449	MST3	3600	5.44369
-5494449	MST4	3500	5.45592
-5494449	MYLK4	2200	5.65756
-5494449	NDR1	10000	5
-5494449	NEK1	10000	5
-5494449	NEK2	10000	5
-5494449	NEK7	8700	5.06048
-5494449	OSR1	10000	5
-5494449	PAK1	4400	5.35654
-5494449	PAK3	3300	5.48147
-5494449	PAK4	4300	5.36652
-5494449	PAK6	9700	5.01322
-5494449	PAK7	3300	5.48147
-5494449	PDGFRA	1600	5.79585
-5494449	PDPK1	10000	5
-5494449	PHKG2	4400	5.35654
-5494449	PIM1	10000	5
-5494449	PIM2	10000	5
-5494449	PKAC-alpha	10000	5
-5494449	PKMYT1	10000	5
-5494449	PKN1	1500	5.82388
-5494449	PKN2	5000	5.30102
-5494449	PLK1	10000	5
-5494449	PLK2	10000	5
-5494449	PLK3	10000	5
-5494449	PLK4	9.2	8.03152
-5494449	PRKCH	10000	5
-5494449	PRKCI	10000	5
-5494449	PRKCQ	5300	5.27572
-5494449	PRKG1	10000	5
-5494449	PRKR	10000	5
-5494449	PRP4	2500	5.60204
-5494449	PYK2	2600	5.58501
-5494449	RAF1	10000	5
-5494449	RET(V804M)	28	7.55129
-5494449	RIPK1	20	7.6968
-5494449	RIPK2	10000	5
-5494449	ROCK1	10000	5
-5494449	ROCK2	10000	5
-5494449	ROS1	610	6.2146
-5494449	RPS6KA5(KinDom.2-C-terminal)	10000	5
-5494449	RSK2(KinDom.1-N-terminal)	6400	5.19381
-5494449	RSK3(KinDom.2-C-terminal)	10000	5
-5494449	S6K1	10000	5
-5494449	SLK	82	7.08566
-5494449	SNRK	10000	5
-5494449	SRC	170	6.7693
-5494449	SRPK1	82	7.08566
-5494449	SRPK2	680	6.16743
-5494449	STK16	610	6.2146
-5494449	SYK	1800	5.7447
-5494449	TAK1	2300	5.63825
-5494449	TAOK3	81	7.09098
-5494449	TBK1	490	6.30972
-5494449	TGFBR1	8400	5.07572
-5494449	TGFBR2	10000	5
-5494449	TIE2	450	6.34669
-5494449	TLK2	10000	5
-5494449	TNIK	1800	5.7447
-5494449	TNK2	4400	5.35654
-5494449	TNNI3K	10000	5
-5494449	TRKB	240	6.61961
-5494449	TRKC	200	6.69875
-5494449	TTK	8100	5.09151
-5494449	TYK2(JH2domain-pseudokinase)	6600	5.18045
-5494449	ULK1	10000	5
-5494449	ULK2	10000	5
-5494449	ULK3	310	6.5085
-5494449	VEGFR2	2000	5.69895
-5494449	VRK2	10000	5
-5494449	WEE1	3200	5.49484
-5494449	WEE2	4200	5.37674
-5494449	YANK1	10000	5
-5494449	YSK1	4800	5.31875
-5494449	ZAK	2800	5.55283
-5494449	ZAP70	10000	5
-5494449	p38-alpha	10000	5
-5494449	p38-beta	10000	5
-5494449	p38-delta	10000	5
-5494449	p38-gamma	10000	5
-6450551	AAK1	1200	5.92078
-6450551	ABL1p	2600	5.58501
-6450551	ABL2	70	7.15428
-6450551	ACVR1	10000	5
-6450551	ACVR2A	10000	5
-6450551	ACVR2B	5200	5.28399
-6450551	ACVRL1	10000	5
-6450551	AKT1	10000	5
-6450551	AKT2	10000	5
-6450551	ALK	10000	5
-6450551	AMPK-alpha1	10000	5
-6450551	AMPK-alpha2	10000	5
-6450551	ASK1	10000	5
-6450551	AURKA	72	7.14206
-6450551	AURKB	11	7.95468
-6450551	AURKC	1.3	8.85387
-6450551	AXL	420	6.37665
-6450551	BIKE	1000	5.99996
-6450551	BMPR1B	2900	5.53759
-6450551	BMPR2	10000	5
-6450551	BMX	10000	5
-6450551	BRAF(V600E)	10000	5
-6450551	BRK	10000	5
-6450551	CAMK1	10000	5
-6450551	CAMK1D	10000	5
-6450551	CAMK1G	10000	5
-6450551	CAMK2A	10000	5
-6450551	CAMK2B	10000	5
-6450551	CAMK2D	10000	5
-6450551	CAMK2G	10000	5
-6450551	CAMK4	10000	5
-6450551	CAMKK1	1400	5.85384
-6450551	CAMKK2	1500	5.82388
-6450551	CASK	10000	5
-6450551	CDC2L5	10000	5
-6450551	CDK2	10000	5
-6450551	CDK4-cyclinD3	10000	5
-6450551	CDK5	10000	5
-6450551	CDK7	10000	5
-6450551	CDK8	10000	5
-6450551	CDK9	10000	5
-6450551	CDKL1	10000	5
-6450551	CDKL2	530	6.27564
-6450551	CDKL3	10000	5
-6450551	CDKL5	10000	5
-6450551	CHEK1	10000	5
-6450551	CHEK2	10000	5
-6450551	CLK1	10000	5
-6450551	CLK2	10000	5
-6450551	CLK3	10000	5
-6450551	CLK4	10000	5
-6450551	CSF1R	21	7.67572
-6450551	CSK	1100	5.95857
-6450551	CSNK1A1	10000	5
-6450551	CSNK1D	10000	5
-6450551	CSNK1E	10000	5
-6450551	CSNK1G1	10000	5
-6450551	CSNK1G2	10000	5
-6450551	CSNK1G3	10000	5
-6450551	CSNK2A1	10000	5
-6450551	CSNK2A2	2800	5.55283
-6450551	DAPK1	10000	5
-6450551	DAPK2	10000	5
-6450551	DAPK3	10000	5
-6450551	DCAMKL1	10000	5
-6450551	DDR1	340	6.46839
-6450551	DDR2	5300	5.27572
-6450551	DLK	1700	5.76953
-6450551	DMPK	10000	5
-6450551	DRAK2	10000	5
-6450551	DYRK1A	10000	5
-6450551	DYRK2	10000	5
-6450551	EGFR(T790M)	10000	5
-6450551	EPHA2	10000	5
-6450551	EPHA3	10000	5
-6450551	EPHA5	10000	5
-6450551	EPHA7	10000	5
-6450551	EPHA8	10000	5
-6450551	EPHB1	10000	5
-6450551	EPHB2	10000	5
-6450551	EPHB3	10000	5
-6450551	ERBB2	10000	5
-6450551	ERBB3	10000	5
-6450551	ERBB4	10000	5
-6450551	ERK1	10000	5
-6450551	ERK2	10000	5
-6450551	ERK3	10000	5
-6450551	ERK5	10000	5
-6450551	ERN1	10000	5
-6450551	FAK	10000	5
-6450551	FES	10000	5
-6450551	FGFR1	380	6.4201
-6450551	FGFR2	110	6.95821
-6450551	FGFR3(G697C)	210	6.67757
-6450551	FGFR4	10000	5
-6450551	FLT1	5.8	8.22915
-6450551	FLT3(R834Q)	2400	5.61977
-6450551	FYN	10000	5
-6450551	GAK	2700	5.56862
-6450551	GCN2(KinDom2S808G)	10000	5
-6450551	GRK4	2300	5.63825
-6450551	GSK3B	10000	5
-6450551	HCK	10000	5
-6450551	HIPK2	10000	5
-6450551	HPK1	330	6.48135
-6450551	IGF1R	10000	5
-6450551	IKK-alpha	10000	5
-6450551	IKK-beta	10000	5
-6450551	INSR	10000	5
-6450551	IRAK1	3100	5.50862
-6450551	IRAK3	10000	5
-6450551	IRAK4	10000	5
-6450551	ITK	1200	5.92078
-6450551	JAK1(JH2domain-pseudokinase)	10000	5
-6450551	JAK2(JH1domain-catalytic)	3300	5.48147
-6450551	JAK3(JH1domain-catalytic)	3100	5.50862
-6450551	JNK1	3900	5.40892
-6450551	JNK2	10000	5
-6450551	JNK3	1100	5.95857
-6450551	KIT(V559D-V654A)	4200	5.37674
-6450551	LCK	2700	5.56862
-6450551	LIMK1	10000	5
-6450551	LIMK2	10000	5
-6450551	LKB1	10000	5
-6450551	LOK	1200	5.92078
-6450551	MAP4K3	1200	5.92078
-6450551	MAPKAPK2	10000	5
-6450551	MARK1	10000	5
-6450551	MARK2	10000	5
-6450551	MARK3	10000	5
-6450551	MARK4	10000	5
-6450551	MEK1	2700	5.56862
-6450551	MEK2	2600	5.58501
-6450551	MEK4	10000	5
-6450551	MEK6	10000	5
-6450551	MELK	10000	5
-6450551	MERTK	3200	5.49484
-6450551	MET(Y1235D)	1100	5.95857
-6450551	MKK7	10000	5
-6450551	MKNK1	10000	5
-6450551	MKNK2	10000	5
-6450551	MLK1	3000	5.52286
-6450551	MRCKB	4800	5.31875
-6450551	MST1	1400	5.85384
-6450551	MST1R	10000	5
-6450551	MST2	2200	5.65756
-6450551	MST3	10000	5
-6450551	MST4	10000	5
-6450551	MYLK4	10000	5
-6450551	NDR1	10000	5
-6450551	NEK1	10000	5
-6450551	NEK2	10000	5
-6450551	NEK7	10000	5
-6450551	OSR1	10000	5
-6450551	PAK1	10000	5
-6450551	PAK3	10000	5
-6450551	PAK4	4500	5.34678
-6450551	PAK6	10000	5
-6450551	PAK7	10000	5
-6450551	PDGFRA	0.51	9.21467
-6450551	PDPK1	10000	5
-6450551	PHKG2	10000	5
-6450551	PIM1	10000	5
-6450551	PIM2	10000	5
-6450551	PKAC-alpha	10000	5
-6450551	PKMYT1	10000	5
-6450551	PKN1	10000	5
-6450551	PKN2	2700	5.56862
-6450551	PLK1	10000	5
-6450551	PLK2	10000	5
-6450551	PLK3	10000	5
-6450551	PLK4	16	7.79317
-6450551	PRKCH	10000	5
-6450551	PRKCI	10000	5
-6450551	PRKCQ	10000	5
-6450551	PRKG1	10000	5
-6450551	PRKR	7400	5.13076
-6450551	PRP4	10000	5
-6450551	PYK2	10000	5
-6450551	RAF1	10000	5
-6450551	RET(V804M)	1600	5.79585
-6450551	RIPK1	2500	5.60204
-6450551	RIPK2	9900	5.00436
-6450551	ROCK1	10000	5
-6450551	ROCK2	10000	5
-6450551	ROS1	3200	5.49484
-6450551	RPS6KA5(KinDom.2-C-terminal)	10000	5
-6450551	RSK2(KinDom.1-N-terminal)	10000	5
-6450551	RSK3(KinDom.2-C-terminal)	10000	5
-6450551	S6K1	10000	5
-6450551	SLK	1000	5.99996
-6450551	SNRK	10000	5
-6450551	SRC	10000	5
-6450551	SRPK1	1800	5.7447
-6450551	SRPK2	10000	5
-6450551	STK16	370	6.43168
-6450551	SYK	10000	5
-6450551	TAK1	10000	5
-6450551	TAOK3	10000	5
-6450551	TBK1	10000	5
-6450551	TGFBR1	10000	5
-6450551	TGFBR2	10000	5
-6450551	TIE2	310	6.5085
-6450551	TLK2	10000	5
-6450551	TNIK	180	6.74449
-6450551	TNK2	6000	5.22184
-6450551	TNNI3K	10000	5
-6450551	TRKB	10000	5
-6450551	TRKC	10000	5
-6450551	TTK	3900	5.40892
-6450551	TYK2(JH2domain-pseudokinase)	10000	5
-6450551	ULK1	10000	5
-6450551	ULK2	9900	5.00436
-6450551	ULK3	670	6.17386
-6450551	VEGFR2	5.9	8.22185
-6450551	VRK2	10000	5
-6450551	WEE1	10000	5
-6450551	WEE2	10000	5
-6450551	YANK1	10000	5
-6450551	YSK1	10000	5
-6450551	ZAK	2600	5.58501
-6450551	ZAP70	10000	5
-6450551	p38-alpha	10000	5
-6450551	p38-beta	10000	5
-6450551	p38-delta	10000	5
-6450551	p38-gamma	10000	5
-6918454	AAK1	10000	5
-6918454	ABL1p	10000	5
-6918454	ABL2	10000	5
-6918454	ACVR1	10000	5
-6918454	ACVR2A	10000	5
-6918454	ACVR2B	10000	5
-6918454	ACVRL1	10000	5
-6918454	AKT1	10000	5
-6918454	AKT2	10000	5
-6918454	ALK	10000	5
-6918454	AMPK-alpha1	10000	5
-6918454	AMPK-alpha2	10000	5
-6918454	ASK1	10000	5
-6918454	AURKA	10000	5
-6918454	AURKB	10000	5
-6918454	AURKC	1800	5.7447
-6918454	AXL	10000	5
-6918454	BIKE	10000	5
-6918454	BMPR1B	10000	5
-6918454	BMPR2	10000	5
-6918454	BMX	10000	5
-6918454	BRAF(V600E)	10000	5
-6918454	BRK	10000	5
-6918454	CAMK1	10000	5
-6918454	CAMK1D	10000	5
-6918454	CAMK1G	10000	5
-6918454	CAMK2A	3400	5.46851
-6918454	CAMK2B	10000	5
-6918454	CAMK2D	10000	5
-6918454	CAMK2G	10000	5
-6918454	CAMK4	10000	5
-6918454	CAMKK1	10000	5
-6918454	CAMKK2	10000	5
-6918454	CASK	10000	5
-6918454	CDC2L5	10000	5
-6918454	CDK2	10000	5
-6918454	CDK4-cyclinD3	10000	5
-6918454	CDK5	10000	5
-6918454	CDK7	10000	5
-6918454	CDK8	10000	5
-6918454	CDK9	10000	5
-6918454	CDKL1	10000	5
-6918454	CDKL2	10000	5
-6918454	CDKL3	10000	5
-6918454	CDKL5	10000	5
-6918454	CHEK1	10000	5
-6918454	CHEK2	10000	5
-6918454	CLK1	10000	5
-6918454	CLK2	10000	5
-6918454	CLK3	10000	5
-6918454	CLK4	10000	5
-6918454	CSF1R	10000	5
-6918454	CSK	10000	5
-6918454	CSNK1A1	10000	5
-6918454	CSNK1D	10000	5
-6918454	CSNK1E	10000	5
-6918454	CSNK1G1	10000	5
-6918454	CSNK1G2	10000	5
-6918454	CSNK1G3	10000	5
-6918454	CSNK2A1	10000	5
-6918454	CSNK2A2	10000	5
-6918454	DAPK1	10000	5
-6918454	DAPK2	10000	5
-6918454	DAPK3	10000	5
-6918454	DCAMKL1	10000	5
-6918454	DDR1	10000	5
-6918454	DDR2	10000	5
-6918454	DLK	10000	5
-6918454	DMPK	10000	5
-6918454	DRAK2	10000	5
-6918454	DYRK1A	10000	5
-6918454	DYRK2	10000	5
-6918454	EGFR(T790M)	10000	5
-6918454	EPHA2	10000	5
-6918454	EPHA3	10000	5
-6918454	EPHA5	10000	5
-6918454	EPHA7	10000	5
-6918454	EPHA8	10000	5
-6918454	EPHB1	10000	5
-6918454	EPHB2	10000	5
-6918454	EPHB3	10000	5
-6918454	ERBB2	10000	5
-6918454	ERBB3	10000	5
-6918454	ERBB4	10000	5
-6918454	ERK1	10000	5
-6918454	ERK2	10000	5
-6918454	ERK3	10000	5
-6918454	ERK5	10000	5
-6918454	ERN1	10000	5
-6918454	FAK	10000	5
-6918454	FES	10000	5
-6918454	FGFR1	10000	5
-6918454	FGFR2	10000	5
-6918454	FGFR3(G697C)	10000	5
-6918454	FGFR4	10000	5
-6918454	FLT1	10000	5
-6918454	FLT3(R834Q)	10000	5
-6918454	FYN	10000	5
-6918454	GAK	10000	5
-6918454	GCN2(KinDom2S808G)	10000	5
-6918454	GRK4	10000	5
-6918454	GSK3B	10000	5
-6918454	HCK	10000	5
-6918454	HIPK2	10000	5
-6918454	HPK1	10000	5
-6918454	IGF1R	10000	5
-6918454	IKK-alpha	10000	5
-6918454	IKK-beta	10000	5
-6918454	INSR	10000	5
-6918454	IRAK1	10000	5
-6918454	IRAK3	10000	5
-6918454	IRAK4	10000	5
-6918454	ITK	10000	5
-6918454	JAK1(JH2domain-pseudokinase)	10000	5
-6918454	JAK2(JH1domain-catalytic)	10000	5
-6918454	JAK3(JH1domain-catalytic)	10000	5
-6918454	JNK1	10000	5
-6918454	JNK2	10000	5
-6918454	JNK3	10000	5
-6918454	KIT(V559D-V654A)	10000	5
-6918454	LCK	10000	5
-6918454	LIMK1	10000	5
-6918454	LIMK2	10000	5
-6918454	LKB1	10000	5
-6918454	LOK	10000	5
-6918454	MAP4K3	10000	5
-6918454	MAPKAPK2	10000	5
-6918454	MARK1	10000	5
-6918454	MARK2	10000	5
-6918454	MARK3	10000	5
-6918454	MARK4	10000	5
-6918454	MEK1	120	6.92046
-6918454	MEK2	370	6.43168
-6918454	MEK4	10000	5
-6918454	MEK6	10000	5
-6918454	MELK	10000	5
-6918454	MERTK	10000	5
-6918454	MET(Y1235D)	10000	5
-6918454	MKK7	10000	5
-6918454	MKNK1	10000	5
-6918454	MKNK2	10000	5
-6918454	MLK1	10000	5
-6918454	MRCKB	10000	5
-6918454	MST1	10000	5
-6918454	MST1R	10000	5
-6918454	MST2	10000	5
-6918454	MST3	10000	5
-6918454	MST4	10000	5
-6918454	MYLK4	10000	5
-6918454	NDR1	10000	5
-6918454	NEK1	10000	5
-6918454	NEK2	10000	5
-6918454	NEK7	10000	5
-6918454	OSR1	10000	5
-6918454	PAK1	10000	5
-6918454	PAK3	10000	5
-6918454	PAK4	10000	5
-6918454	PAK6	10000	5
-6918454	PAK7	10000	5
-6918454	PDGFRA	10000	5
-6918454	PDPK1	10000	5
-6918454	PHKG2	10000	5
-6918454	PIM1	10000	5
-6918454	PIM2	10000	5
-6918454	PKAC-alpha	10000	5
-6918454	PKMYT1	10000	5
-6918454	PKN1	10000	5
-6918454	PKN2	10000	5
-6918454	PLK1	10000	5
-6918454	PLK2	10000	5
-6918454	PLK3	10000	5
-6918454	PLK4	10000	5
-6918454	PRKCH	10000	5
-6918454	PRKCI	10000	5
-6918454	PRKCQ	10000	5
-6918454	PRKG1	10000	5
-6918454	PRKR	10000	5
-6918454	PRP4	10000	5
-6918454	PYK2	10000	5
-6918454	RAF1	10000	5
-6918454	RET(V804M)	10000	5
-6918454	RIPK1	10000	5
-6918454	RIPK2	10000	5
-6918454	ROCK1	10000	5
-6918454	ROCK2	10000	5
-6918454	ROS1	10000	5
-6918454	RPS6KA5(KinDom.2-C-terminal)	10000	5
-6918454	RSK2(KinDom.1-N-terminal)	10000	5
-6918454	RSK3(KinDom.2-C-terminal)	10000	5
-6918454	S6K1	10000	5
-6918454	SLK	10000	5
-6918454	SNRK	10000	5
-6918454	SRC	10000	5
-6918454	SRPK1	10000	5
-6918454	SRPK2	10000	5
-6918454	STK16	10000	5
-6918454	SYK	10000	5
-6918454	TAK1	10000	5
-6918454	TAOK3	10000	5
-6918454	TBK1	10000	5
-6918454	TGFBR1	10000	5
-6918454	TGFBR2	10000	5
-6918454	TIE2	10000	5
-6918454	TLK2	10000	5
-6918454	TNIK	10000	5
-6918454	TNK2	10000	5
-6918454	TNNI3K	10000	5
-6918454	TRKB	10000	5
-6918454	TRKC	10000	5
-6918454	TTK	10000	5
-6918454	TYK2(JH2domain-pseudokinase)	10000	5
-6918454	ULK1	10000	5
-6918454	ULK2	10000	5
-6918454	ULK3	10000	5
-6918454	VEGFR2	10000	5
-6918454	VRK2	10000	5
-6918454	WEE1	10000	5
-6918454	WEE2	10000	5
-6918454	YANK1	10000	5
-6918454	YSK1	10000	5
-6918454	ZAK	10000	5
-6918454	ZAP70	10000	5
-6918454	p38-alpha	10000	5
-6918454	p38-beta	10000	5
-6918454	p38-delta	10000	5
-6918454	p38-gamma	10000	5
-9809715	AAK1	63	7.19997
-9809715	ABL1p	6900	5.16114
-9809715	ABL2	2000	5.69895
-9809715	ACVR1	600	6.22178
-9809715	ACVR2A	10000	5
-9809715	ACVR2B	10000	5
-9809715	ACVRL1	4200	5.37674
-9809715	AKT1	10000	5
-9809715	AKT2	10000	5
-9809715	ALK	31	7.50724
-9809715	AMPK-alpha1	87	7.05998
-9809715	AMPK-alpha2	84	7.0752
-9809715	ASK1	10000	5
-9809715	AURKA	10000	5
-9809715	AURKB	420	6.37665
-9809715	AURKC	190	6.72102
-9809715	AXL	12	7.91721
-9809715	BIKE	2.2	8.63827
-9809715	BMPR1B	10000	5
-9809715	BMPR2	56	7.25104
-9809715	BMX	10000	5
-9809715	BRAF(V600E)	10000	5
-9809715	BRK	10000	5
-9809715	CAMK1	5900	5.22914
-9809715	CAMK1D	2200	5.65756
-9809715	CAMK1G	260	6.58486
-9809715	CAMK2A	3600	5.44369
-9809715	CAMK2B	10000	5
-9809715	CAMK2D	10000	5
-9809715	CAMK2G	10000	5
-9809715	CAMK4	3700	5.43179
-9809715	CAMKK1	630	6.20059
-9809715	CAMKK2	920	6.03616
-9809715	CASK	10000	5
-9809715	CDC2L5	10000	5
-9809715	CDK2	1400	5.85384
-9809715	CDK4-cyclinD3	720	6.14261
-9809715	CDK5	10000	5
-9809715	CDK7	300	6.52273
-9809715	CDK8	10000	5
-9809715	CDK9	10000	5
-9809715	CDKL1	10000	5
-9809715	CDKL2	1300	5.88602
-9809715	CDKL3	10000	5
-9809715	CDKL5	10000	5
-9809715	CHEK1	290	6.53745
-9809715	CHEK2	10000	5
-9809715	CLK1	8.8	8.05061
-9809715	CLK2	760	6.11913
-9809715	CLK3	10000	5
-9809715	CLK4	18	7.74232
-9809715	CSF1R	48	7.31785
-9809715	CSK	10000	5
-9809715	CSNK1A1	10000	5
-9809715	CSNK1D	1300	5.88602
-9809715	CSNK1E	230	6.63808
-9809715	CSNK1G1	10000	5
-9809715	CSNK1G2	10000	5
-9809715	CSNK1G3	10000	5
-9809715	CSNK2A1	7500	5.12493
-9809715	CSNK2A2	890	6.05056
-9809715	DAPK1	10000	5
-9809715	DAPK2	3200	5.49484
-9809715	DAPK3	2100	5.67776
-9809715	DCAMKL1	540	6.26753
-9809715	DDR1	12	7.91721
-9809715	DDR2	42	7.37572
-9809715	DLK	140	6.85356
-9809715	DMPK	10000	5
-9809715	DRAK2	670	6.17386
-9809715	DYRK1A	10000	5
-9809715	DYRK2	10000	5
-9809715	EGFR(T790M)	10000	5
-9809715	EPHA2	2900	5.53759
-9809715	EPHA3	8600	5.0655
-9809715	EPHA5	10000	5
-9809715	EPHA7	10000	5
-9809715	EPHA8	10000	5
-9809715	EPHB1	550	6.25956
-9809715	EPHB2	10000	5
-9809715	EPHB3	10000	5
-9809715	ERBB2	10000	5
-9809715	ERBB3	10000	5
-9809715	ERBB4	10000	5
-9809715	ERK1	10000	5
-9809715	ERK2	10000	5
-9809715	ERK3	10000	5
-9809715	ERK5	2500	5.60204
-9809715	ERN1	2000	5.69895
-9809715	FAK	210	6.67757
-9809715	FES	1200	5.92078
-9809715	FGFR1	92	7.03574
-9809715	FGFR2	350	6.45581
-9809715	FGFR3(G697C)	140	6.85356
-9809715	FGFR4	1800	5.7447
-9809715	FLT1	63	7.19997
-9809715	FLT3(R834Q)	17	7.767
-9809715	FYN	630	6.20059
-9809715	GAK	10000	5
-9809715	GCN2(KinDom2S808G)	2000	5.69895
-9809715	GRK4	17	7.767
-9809715	GSK3B	83	7.0804
-9809715	HCK	5300	5.27572
-9809715	HIPK2	790	6.10232
-9809715	HPK1	35	7.45469
-9809715	IGF1R	62	7.20691
-9809715	IKK-alpha	4500	5.34678
-9809715	IKK-beta	10000	5
-9809715	INSR	24	7.61798
-9809715	IRAK1	120	6.92046
-9809715	IRAK3	5300	5.27572
-9809715	IRAK4	810	6.09146
-9809715	ITK	210	6.67757
-9809715	JAK1(JH2domain-pseudokinase)	2500	5.60204
-9809715	JAK2(JH1domain-catalytic)	14	7.85078
-9809715	JAK3(JH1domain-catalytic)	8.2	8.08092
-9809715	JNK1	630	6.20059
-9809715	JNK2	10000	5
-9809715	JNK3	270	6.56848
-9809715	KIT(V559D-V654A)	310	6.5085
-9809715	LCK	6.2	8.20066
-9809715	LIMK1	10000	5
-9809715	LIMK2	10000	5
-9809715	LKB1	18	7.74232
-9809715	LOK	87	7.05998
-9809715	MAP4K3	290	6.53745
-9809715	MAPKAPK2	10000	5
-9809715	MARK1	1400	5.85384
-9809715	MARK2	1400	5.85384
-9809715	MARK3	770	6.11345
-9809715	MARK4	2000	5.69895
-9809715	MEK1	10	7.99568
-9809715	MEK2	42	7.37572
-9809715	MEK4	3700	5.43179
-9809715	MEK6	10000	5
-9809715	MELK	4.9	8.30103
-9809715	MERTK	8.5	8.0655
-9809715	MET(Y1235D)	460	6.33715
-9809715	MKK7	10000	5
-9809715	MKNK1	10000	5
-9809715	MKNK2	10000	5
-9809715	MLK1	220	6.65738
-9809715	MRCKB	10000	5
-9809715	MST1	9	8.04096
-9809715	MST1R	10000	5
-9809715	MST2	38	7.41908
-9809715	MST3	110	6.95821
-9809715	MST4	49	7.30892
-9809715	MYLK4	440	6.35645
-9809715	NDR1	10000	5
-9809715	NEK1	10000	5
-9809715	NEK2	10000	5
-9809715	NEK7	10000	5
-9809715	OSR1	1300	5.88602
-9809715	PAK1	10000	5
-9809715	PAK3	210	6.67757
-9809715	PAK4	3000	5.52286
-9809715	PAK6	10000	5
-9809715	PAK7	1300	5.88602
-9809715	PDGFRA	16	7.79317
-9809715	PDPK1	2800	5.55283
-9809715	PHKG2	260	6.58486
-9809715	PIM1	10000	5
-9809715	PIM2	10000	5
-9809715	PKAC-alpha	10000	5
-9809715	PKMYT1	10000	5
-9809715	PKN1	740	6.13071
-9809715	PKN2	1400	5.85384
-9809715	PLK1	10000	5
-9809715	PLK2	10000	5
-9809715	PLK3	10000	5
-9809715	PLK4	53	7.27491
-9809715	PRKCH	10000	5
-9809715	PRKCI	10000	5
-9809715	PRKCQ	5500	5.25963
-9809715	PRKG1	14	7.85078
-9809715	PRKR	10000	5
-9809715	PRP4	8.4	8.07058
-9809715	PYK2	81	7.09098
-9809715	RAF1	10000	5
-9809715	RET(V804M)	31	7.50724
-9809715	RIPK1	240	6.61961
-9809715	RIPK2	10000	5
-9809715	ROCK1	10000	5
-9809715	ROCK2	10000	5
-9809715	ROS1	3700	5.43179
-9809715	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9809715	RSK2(KinDom.1-N-terminal)	65	7.18642
-9809715	RSK3(KinDom.2-C-terminal)	10000	5
-9809715	S6K1	190	6.72102
-9809715	SLK	51	7.29158
-9809715	SNRK	10000	5
-9809715	SRC	580	6.2365
-9809715	SRPK1	37	7.43063
-9809715	SRPK2	36	7.44249
-9809715	STK16	18	7.74232
-9809715	SYK	10000	5
-9809715	TAK1	4.1	8.37675
-9809715	TAOK3	10000	5
-9809715	TBK1	150	6.82362
-9809715	TGFBR1	4200	5.37674
-9809715	TGFBR2	10000	5
-9809715	TIE2	1400	5.85384
-9809715	TLK2	10000	5
-9809715	TNIK	53	7.27491
-9809715	TNK2	1600	5.79585
-9809715	TNNI3K	10000	5
-9809715	TRKB	19	7.71897
-9809715	TRKC	32	7.49349
-9809715	TTK	22	7.65561
-9809715	TYK2(JH2domain-pseudokinase)	500	6.30094
-9809715	ULK1	340	6.46839
-9809715	ULK2	380	6.4201
-9809715	ULK3	60	7.22113
-9809715	VEGFR2	2.9	8.52288
-9809715	VRK2	10000	5
-9809715	WEE1	2900	5.53759
-9809715	WEE2	10000	5
-9809715	YANK1	10000	5
-9809715	YSK1	10000	5
-9809715	ZAK	10000	5
-9809715	ZAP70	3500	5.45592
-9809715	p38-alpha	10000	5
-9809715	p38-beta	10000	5
-9809715	p38-delta	10000	5
-9809715	p38-gamma	10000	5
-9884685	AAK1	10000	5
-9884685	ABL1p	10000	5
-9884685	ABL2	10000	5
-9884685	ACVR1	10000	5
-9884685	ACVR2A	10000	5
-9884685	ACVR2B	10000	5
-9884685	ACVRL1	10000	5
-9884685	AKT1	10000	5
-9884685	AKT2	10000	5
-9884685	ALK	10000	5
-9884685	AMPK-alpha1	10000	5
-9884685	AMPK-alpha2	10000	5
-9884685	ASK1	10000	5
-9884685	AURKA	10000	5
-9884685	AURKB	10000	5
-9884685	AURKC	10000	5
-9884685	AXL	10000	5
-9884685	BIKE	10000	5
-9884685	BMPR1B	10000	5
-9884685	BMPR2	10000	5
-9884685	BMX	10000	5
-9884685	BRAF(V600E)	2900	5.53759
-9884685	BRK	10000	5
-9884685	CAMK1	10000	5
-9884685	CAMK1D	10000	5
-9884685	CAMK1G	10000	5
-9884685	CAMK2A	10000	5
-9884685	CAMK2B	10000	5
-9884685	CAMK2D	10000	5
-9884685	CAMK2G	10000	5
-9884685	CAMK4	10000	5
-9884685	CAMKK1	10000	5
-9884685	CAMKK2	10000	5
-9884685	CASK	10000	5
-9884685	CDC2L5	10000	5
-9884685	CDK2	10000	5
-9884685	CDK4-cyclinD3	10000	5
-9884685	CDK5	10000	5
-9884685	CDK7	7200	5.14266
-9884685	CDK8	10000	5
-9884685	CDK9	10000	5
-9884685	CDKL1	10000	5
-9884685	CDKL2	10000	5
-9884685	CDKL3	10000	5
-9884685	CDKL5	10000	5
-9884685	CHEK1	10000	5
-9884685	CHEK2	10000	5
-9884685	CLK1	3900	5.40892
-9884685	CLK2	5500	5.25963
-9884685	CLK3	5900	5.22914
-9884685	CLK4	10000	5
-9884685	CSF1R	10000	5
-9884685	CSK	10000	5
-9884685	CSNK1A1	10000	5
-9884685	CSNK1D	10000	5
-9884685	CSNK1E	10000	5
-9884685	CSNK1G1	10000	5
-9884685	CSNK1G2	10000	5
-9884685	CSNK1G3	10000	5
-9884685	CSNK2A1	5400	5.2676
-9884685	CSNK2A2	2900	5.53759
-9884685	DAPK1	2400	5.61977
-9884685	DAPK2	2700	5.56862
-9884685	DAPK3	840	6.07567
-9884685	DCAMKL1	10000	5
-9884685	DDR1	10000	5
-9884685	DDR2	10000	5
-9884685	DLK	10000	5
-9884685	DMPK	10000	5
-9884685	DRAK2	10000	5
-9884685	DYRK1A	10000	5
-9884685	DYRK2	4100	5.38721
-9884685	EGFR(T790M)	10000	5
-9884685	EPHA2	10000	5
-9884685	EPHA3	10000	5
-9884685	EPHA5	10000	5
-9884685	EPHA7	10000	5
-9884685	EPHA8	10000	5
-9884685	EPHB1	10000	5
-9884685	EPHB2	10000	5
-9884685	EPHB3	10000	5
-9884685	ERBB2	10000	5
-9884685	ERBB3	10000	5
-9884685	ERBB4	10000	5
-9884685	ERK1	10000	5
-9884685	ERK2	10000	5
-9884685	ERK3	10000	5
-9884685	ERK5	10000	5
-9884685	ERN1	10000	5
-9884685	FAK	10000	5
-9884685	FES	10000	5
-9884685	FGFR1	10000	5
-9884685	FGFR2	10000	5
-9884685	FGFR3(G697C)	10000	5
-9884685	FGFR4	10000	5
-9884685	FLT1	10000	5
-9884685	FLT3(R834Q)	10000	5
-9884685	FYN	10000	5
-9884685	GAK	10000	5
-9884685	GCN2(KinDom2S808G)	10000	5
-9884685	GRK4	10000	5
-9884685	GSK3B	10000	5
-9884685	HCK	10000	5
-9884685	HIPK2	290	6.53745
-9884685	HPK1	10000	5
-9884685	IGF1R	10000	5
-9884685	IKK-alpha	1700	5.76953
-9884685	IKK-beta	10000	5
-9884685	INSR	10000	5
-9884685	IRAK1	10000	5
-9884685	IRAK3	10000	5
-9884685	IRAK4	10000	5
-9884685	ITK	10000	5
-9884685	JAK1(JH2domain-pseudokinase)	10000	5
-9884685	JAK2(JH1domain-catalytic)	10000	5
-9884685	JAK3(JH1domain-catalytic)	10000	5
-9884685	JNK1	10000	5
-9884685	JNK2	10000	5
-9884685	JNK3	10000	5
-9884685	KIT(V559D-V654A)	10000	5
-9884685	LCK	10000	5
-9884685	LIMK1	10000	5
-9884685	LIMK2	3500	5.45592
-9884685	LKB1	10000	5
-9884685	LOK	10000	5
-9884685	MAP4K3	10000	5
-9884685	MAPKAPK2	10000	5
-9884685	MARK1	10000	5
-9884685	MARK2	10000	5
-9884685	MARK3	10000	5
-9884685	MARK4	10000	5
-9884685	MEK1	10000	5
-9884685	MEK2	10000	5
-9884685	MEK4	10000	5
-9884685	MEK6	10000	5
-9884685	MELK	10000	5
-9884685	MERTK	10000	5
-9884685	MET(Y1235D)	10000	5
-9884685	MKK7	10000	5
-9884685	MKNK1	10000	5
-9884685	MKNK2	10000	5
-9884685	MLK1	10000	5
-9884685	MRCKB	10000	5
-9884685	MST1	10000	5
-9884685	MST1R	10000	5
-9884685	MST2	10000	5
-9884685	MST3	10000	5
-9884685	MST4	10000	5
-9884685	MYLK4	10000	5
-9884685	NDR1	10000	5
-9884685	NEK1	10000	5
-9884685	NEK2	10000	5
-9884685	NEK7	10000	5
-9884685	OSR1	10000	5
-9884685	PAK1	10000	5
-9884685	PAK3	10000	5
-9884685	PAK4	10000	5
-9884685	PAK6	10000	5
-9884685	PAK7	10000	5
-9884685	PDGFRA	10000	5
-9884685	PDPK1	10000	5
-9884685	PHKG2	10000	5
-9884685	PIM1	10000	5
-9884685	PIM2	10000	5
-9884685	PKAC-alpha	10000	5
-9884685	PKMYT1	10000	5
-9884685	PKN1	10000	5
-9884685	PKN2	10000	5
-9884685	PLK1	10000	5
-9884685	PLK2	10000	5
-9884685	PLK3	10000	5
-9884685	PLK4	10000	5
-9884685	PRKCH	10000	5
-9884685	PRKCI	10000	5
-9884685	PRKCQ	10000	5
-9884685	PRKG1	10000	5
-9884685	PRKR	10000	5
-9884685	PRP4	10000	5
-9884685	PYK2	10000	5
-9884685	RAF1	3700	5.43179
-9884685	RET(V804M)	10000	5
-9884685	RIPK1	10000	5
-9884685	RIPK2	10000	5
-9884685	ROCK1	10000	5
-9884685	ROCK2	10000	5
-9884685	ROS1	10000	5
-9884685	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9884685	RSK2(KinDom.1-N-terminal)	10000	5
-9884685	RSK3(KinDom.2-C-terminal)	10000	5
-9884685	S6K1	10000	5
-9884685	SLK	10000	5
-9884685	SNRK	10000	5
-9884685	SRC	10000	5
-9884685	SRPK1	10000	5
-9884685	SRPK2	10000	5
-9884685	STK16	10000	5
-9884685	SYK	10000	5
-9884685	TAK1	10000	5
-9884685	TAOK3	10000	5
-9884685	TBK1	10000	5
-9884685	TGFBR1	10000	5
-9884685	TGFBR2	10000	5
-9884685	TIE2	10000	5
-9884685	TLK2	10000	5
-9884685	TNIK	10000	5
-9884685	TNK2	10000	5
-9884685	TNNI3K	10000	5
-9884685	TRKB	10000	5
-9884685	TRKC	10000	5
-9884685	TTK	10000	5
-9884685	TYK2(JH2domain-pseudokinase)	10000	5
-9884685	ULK1	10000	5
-9884685	ULK2	10000	5
-9884685	ULK3	10000	5
-9884685	VEGFR2	10000	5
-9884685	VRK2	10000	5
-9884685	WEE1	10000	5
-9884685	WEE2	10000	5
-9884685	YANK1	10000	5
-9884685	YSK1	10000	5
-9884685	ZAK	10000	5
-9884685	ZAP70	10000	5
-9884685	p38-alpha	10000	5
-9884685	p38-beta	10000	5
-9884685	p38-delta	10000	5
-9884685	p38-gamma	10000	5
-9915743	AAK1	10000	5
-9915743	ABL1p	10000	5
-9915743	ABL2	10000	5
-9915743	ACVR1	10000	5
-9915743	ACVR2A	10000	5
-9915743	ACVR2B	10000	5
-9915743	ACVRL1	10000	5
-9915743	AKT1	10000	5
-9915743	AKT2	10000	5
-9915743	ALK	10000	5
-9915743	AMPK-alpha1	10000	5
-9915743	AMPK-alpha2	10000	5
-9915743	ASK1	10000	5
-9915743	AURKA	10000	5
-9915743	AURKB	10000	5
-9915743	AURKC	10000	5
-9915743	AXL	190	6.72102
-9915743	BIKE	10000	5
-9915743	BMPR1B	10000	5
-9915743	BMPR2	10000	5
-9915743	BMX	10000	5
-9915743	BRAF(V600E)	10000	5
-9915743	BRK	10000	5
-9915743	CAMK1	10000	5
-9915743	CAMK1D	5600	5.2518
-9915743	CAMK1G	10000	5
-9915743	CAMK2A	10000	5
-9915743	CAMK2B	10000	5
-9915743	CAMK2D	10000	5
-9915743	CAMK2G	10000	5
-9915743	CAMK4	10000	5
-9915743	CAMKK1	10000	5
-9915743	CAMKK2	10000	5
-9915743	CASK	10000	5
-9915743	CDC2L5	10000	5
-9915743	CDK2	10000	5
-9915743	CDK4-cyclinD3	10000	5
-9915743	CDK5	10000	5
-9915743	CDK7	5100	5.29242
-9915743	CDK8	10000	5
-9915743	CDK9	10000	5
-9915743	CDKL1	10000	5
-9915743	CDKL2	10000	5
-9915743	CDKL3	10000	5
-9915743	CDKL5	10000	5
-9915743	CHEK1	5700	5.24412
-9915743	CHEK2	850	6.07053
-9915743	CLK1	10000	5
-9915743	CLK2	10000	5
-9915743	CLK3	10000	5
-9915743	CLK4	10000	5
-9915743	CSF1R	670	6.17386
-9915743	CSK	550	6.25956
-9915743	CSNK1A1	10000	5
-9915743	CSNK1D	10000	5
-9915743	CSNK1E	290	6.53745
-9915743	CSNK1G1	10000	5
-9915743	CSNK1G2	6600	5.18045
-9915743	CSNK1G3	7800	5.1079
-9915743	CSNK2A1	10000	5
-9915743	CSNK2A2	10000	5
-9915743	DAPK1	10000	5
-9915743	DAPK2	10000	5
-9915743	DAPK3	10000	5
-9915743	DCAMKL1	10000	5
-9915743	DDR1	10000	5
-9915743	DDR2	10000	5
-9915743	DLK	370	6.43168
-9915743	DMPK	10000	5
-9915743	DRAK2	1100	5.95857
-9915743	DYRK1A	10000	5
-9915743	DYRK2	10000	5
-9915743	EGFR(T790M)	27	7.56703
-9915743	EPHA2	10000	5
-9915743	EPHA3	10000	5
-9915743	EPHA5	10000	5
-9915743	EPHA7	10000	5
-9915743	EPHA8	10000	5
-9915743	EPHB1	10000	5
-9915743	EPHB2	10000	5
-9915743	EPHB3	10000	5
-9915743	ERBB2	6	8.21467
-9915743	ERBB3	7.7	8.10791
-9915743	ERBB4	2.4	8.60206
-9915743	ERK1	10000	5
-9915743	ERK2	10000	5
-9915743	ERK3	10000	5
-9915743	ERK5	10000	5
-9915743	ERN1	10000	5
-9915743	FAK	1900	5.72122
-9915743	FES	590	6.22907
-9915743	FGFR1	10000	5
-9915743	FGFR2	10000	5
-9915743	FGFR3(G697C)	10000	5
-9915743	FGFR4	10000	5
-9915743	FLT1	10000	5
-9915743	FLT3(R834Q)	10000	5
-9915743	FYN	6400	5.19381
-9915743	GAK	250	6.60189
-9915743	GCN2(KinDom2S808G)	96	7.01728
-9915743	GRK4	10000	5
-9915743	GSK3B	10000	5
-9915743	HCK	490	6.30972
-9915743	HIPK2	10000	5
-9915743	HPK1	93	7.03105
-9915743	IGF1R	10000	5
-9915743	IKK-alpha	10000	5
-9915743	IKK-beta	10000	5
-9915743	INSR	3000	5.52286
-9915743	IRAK1	2300	5.63825
-9915743	IRAK3	10000	5
-9915743	IRAK4	10000	5
-9915743	ITK	10000	5
-9915743	JAK1(JH2domain-pseudokinase)	10000	5
-9915743	JAK2(JH1domain-catalytic)	10000	5
-9915743	JAK3(JH1domain-catalytic)	2000	5.69895
-9915743	JNK1	3300	5.48147
-9915743	JNK2	10000	5
-9915743	JNK3	2500	5.60204
-9915743	KIT(V559D-V654A)	10000	5
-9915743	LCK	120	6.92046
-9915743	LIMK1	10000	5
-9915743	LIMK2	10000	5
-9915743	LKB1	10000	5
-9915743	LOK	13	7.88273
-9915743	MAP4K3	7.7	8.10791
-9915743	MAPKAPK2	10000	5
-9915743	MARK1	10000	5
-9915743	MARK2	10000	5
-9915743	MARK3	10000	5
-9915743	MARK4	10000	5
-9915743	MEK1	14	7.85078
-9915743	MEK2	26	7.58336
-9915743	MEK4	10000	5
-9915743	MEK6	10000	5
-9915743	MELK	1600	5.79585
-9915743	MERTK	400	6.39783
-9915743	MET(Y1235D)	6700	5.17392
-9915743	MKK7	530	6.27564
-9915743	MKNK1	10000	5
-9915743	MKNK2	10000	5
-9915743	MLK1	5400	5.2676
-9915743	MRCKB	10000	5
-9915743	MST1	270	6.56848
-9915743	MST1R	8400	5.07572
-9915743	MST2	58	7.23582
-9915743	MST3	6.5	8.18046
-9915743	MST4	7.4	8.12494
-9915743	MYLK4	10000	5
-9915743	NDR1	10000	5
-9915743	NEK1	10000	5
-9915743	NEK2	250	6.60189
-9915743	NEK7	10000	5
-9915743	OSR1	10000	5
-9915743	PAK1	210	6.67757
-9915743	PAK3	10000	5
-9915743	PAK4	10000	5
-9915743	PAK6	7500	5.12493
-9915743	PAK7	10000	5
-9915743	PDGFRA	10000	5
-9915743	PDPK1	10000	5
-9915743	PHKG2	10000	5
-9915743	PIM1	10000	5
-9915743	PIM2	10000	5
-9915743	PKAC-alpha	10000	5
-9915743	PKMYT1	10000	5
-9915743	PKN1	10000	5
-9915743	PKN2	10000	5
-9915743	PLK1	10000	5
-9915743	PLK2	10000	5
-9915743	PLK3	10000	5
-9915743	PLK4	10000	5
-9915743	PRKCH	10000	5
-9915743	PRKCI	10000	5
-9915743	PRKCQ	10000	5
-9915743	PRKG1	10000	5
-9915743	PRKR	10000	5
-9915743	PRP4	10000	5
-9915743	PYK2	8000	5.0969
-9915743	RAF1	10000	5
-9915743	RET(V804M)	10000	5
-9915743	RIPK1	10000	5
-9915743	RIPK2	10000	5
-9915743	ROCK1	10000	5
-9915743	ROCK2	10000	5
-9915743	ROS1	10000	5
-9915743	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9915743	RSK2(KinDom.1-N-terminal)	10000	5
-9915743	RSK3(KinDom.2-C-terminal)	10000	5
-9915743	S6K1	10000	5
-9915743	SLK	66	7.1798
-9915743	SNRK	10000	5
-9915743	SRC	4100	5.38721
-9915743	SRPK1	10000	5
-9915743	SRPK2	10000	5
-9915743	STK16	10000	5
-9915743	SYK	5100	5.29242
-9915743	TAK1	10000	5
-9915743	TAOK3	4200	5.37674
-9915743	TBK1	10000	5
-9915743	TGFBR1	10000	5
-9915743	TGFBR2	10000	5
-9915743	TIE2	3000	5.52286
-9915743	TLK2	10000	5
-9915743	TNIK	140	6.85356
-9915743	TNK2	680	6.16743
-9915743	TNNI3K	10000	5
-9915743	TRKB	10000	5
-9915743	TRKC	10000	5
-9915743	TTK	10000	5
-9915743	TYK2(JH2domain-pseudokinase)	10000	5
-9915743	ULK1	10000	5
-9915743	ULK2	10000	5
-9915743	ULK3	10000	5
-9915743	VEGFR2	10000	5
-9915743	VRK2	10000	5
-9915743	WEE1	4100	5.38721
-9915743	WEE2	1300	5.88602
-9915743	YANK1	10000	5
-9915743	YSK1	12	7.91721
-9915743	ZAK	1500	5.82388
-9915743	ZAP70	10000	5
-9915743	p38-alpha	10000	5
-9915743	p38-beta	10000	5
-9915743	p38-delta	10000	5
-9915743	p38-gamma	10000	5
-9926791	AAK1	10000	5
-9926791	ABL1p	10000	5
-9926791	ABL2	10000	5
-9926791	ACVR1	10000	5
-9926791	ACVR2A	10000	5
-9926791	ACVR2B	10000	5
-9926791	ACVRL1	10000	5
-9926791	AKT1	10000	5
-9926791	AKT2	10000	5
-9926791	ALK	10000	5
-9926791	AMPK-alpha1	10000	5
-9926791	AMPK-alpha2	10000	5
-9926791	ASK1	10000	5
-9926791	AURKA	10000	5
-9926791	AURKB	10000	5
-9926791	AURKC	10000	5
-9926791	AXL	10000	5
-9926791	BIKE	7100	5.14874
-9926791	BMPR1B	10000	5
-9926791	BMPR2	10000	5
-9926791	BMX	10000	5
-9926791	BRAF(V600E)	10000	5
-9926791	BRK	10000	5
-9926791	CAMK1	1200	5.92078
-9926791	CAMK1D	1600	5.79585
-9926791	CAMK1G	10000	5
-9926791	CAMK2A	3500	5.45592
-9926791	CAMK2B	10000	5
-9926791	CAMK2D	2700	5.56862
-9926791	CAMK2G	10000	5
-9926791	CAMK4	10000	5
-9926791	CAMKK1	10000	5
-9926791	CAMKK2	10000	5
-9926791	CASK	10000	5
-9926791	CDC2L5	10000	5
-9926791	CDK2	10000	5
-9926791	CDK4-cyclinD3	10000	5
-9926791	CDK5	10000	5
-9926791	CDK7	10000	5
-9926791	CDK8	10000	5
-9926791	CDK9	10000	5
-9926791	CDKL1	10000	5
-9926791	CDKL2	10000	5
-9926791	CDKL3	10000	5
-9926791	CDKL5	10000	5
-9926791	CHEK1	10000	5
-9926791	CHEK2	10000	5
-9926791	CLK1	10000	5
-9926791	CLK2	10000	5
-9926791	CLK3	10000	5
-9926791	CLK4	10000	5
-9926791	CSF1R	10000	5
-9926791	CSK	10000	5
-9926791	CSNK1A1	10000	5
-9926791	CSNK1D	10000	5
-9926791	CSNK1E	10000	5
-9926791	CSNK1G1	10000	5
-9926791	CSNK1G2	10000	5
-9926791	CSNK1G3	10000	5
-9926791	CSNK2A1	10000	5
-9926791	CSNK2A2	10000	5
-9926791	DAPK1	10000	5
-9926791	DAPK2	10000	5
-9926791	DAPK3	10000	5
-9926791	DCAMKL1	6700	5.17392
-9926791	DDR1	10000	5
-9926791	DDR2	10000	5
-9926791	DLK	10000	5
-9926791	DMPK	1200	5.92078
-9926791	DRAK2	10000	5
-9926791	DYRK1A	10000	5
-9926791	DYRK2	10000	5
-9926791	EGFR(T790M)	10000	5
-9926791	EPHA2	10000	5
-9926791	EPHA3	10000	5
-9926791	EPHA5	10000	5
-9926791	EPHA7	10000	5
-9926791	EPHA8	10000	5
-9926791	EPHB1	10000	5
-9926791	EPHB2	10000	5
-9926791	EPHB3	10000	5
-9926791	ERBB2	10000	5
-9926791	ERBB3	10000	5
-9926791	ERBB4	10000	5
-9926791	ERK1	10000	5
-9926791	ERK2	10000	5
-9926791	ERK3	10000	5
-9926791	ERK5	10000	5
-9926791	ERN1	10000	5
-9926791	FAK	10000	5
-9926791	FES	10000	5
-9926791	FGFR1	10000	5
-9926791	FGFR2	10000	5
-9926791	FGFR3(G697C)	10000	5
-9926791	FGFR4	10000	5
-9926791	FLT1	10000	5
-9926791	FLT3(R834Q)	10000	5
-9926791	FYN	1100	5.95857
-9926791	GAK	10000	5
-9926791	GCN2(KinDom2S808G)	10000	5
-9926791	GRK4	10000	5
-9926791	GSK3B	10000	5
-9926791	HCK	10000	5
-9926791	HIPK2	10000	5
-9926791	HPK1	10000	5
-9926791	IGF1R	10000	5
-9926791	IKK-alpha	10000	5
-9926791	IKK-beta	10000	5
-9926791	INSR	10000	5
-9926791	IRAK1	10000	5
-9926791	IRAK3	10000	5
-9926791	IRAK4	10000	5
-9926791	ITK	10000	5
-9926791	JAK1(JH2domain-pseudokinase)	10000	5
-9926791	JAK2(JH1domain-catalytic)	0.58	9.16749
-9926791	JAK3(JH1domain-catalytic)	0.16	9.58503
-9926791	JNK1	10000	5
-9926791	JNK2	10000	5
-9926791	JNK3	10000	5
-9926791	KIT(V559D-V654A)	10000	5
-9926791	LCK	460	6.33715
-9926791	LIMK1	10000	5
-9926791	LIMK2	10000	5
-9926791	LKB1	10000	5
-9926791	LOK	10000	5
-9926791	MAP4K3	10000	5
-9926791	MAPKAPK2	10000	5
-9926791	MARK1	10000	5
-9926791	MARK2	10000	5
-9926791	MARK3	10000	5
-9926791	MARK4	10000	5
-9926791	MEK1	10000	5
-9926791	MEK2	10000	5
-9926791	MEK4	10000	5
-9926791	MEK6	10000	5
-9926791	MELK	10000	5
-9926791	MERTK	10000	5
-9926791	MET(Y1235D)	10000	5
-9926791	MKK7	10000	5
-9926791	MKNK1	10000	5
-9926791	MKNK2	1600	5.79585
-9926791	MLK1	10000	5
-9926791	MRCKB	10000	5
-9926791	MST1	10000	5
-9926791	MST1R	10000	5
-9926791	MST2	10000	5
-9926791	MST3	10000	5
-9926791	MST4	10000	5
-9926791	MYLK4	10000	5
-9926791	NDR1	10000	5
-9926791	NEK1	10000	5
-9926791	NEK2	10000	5
-9926791	NEK7	10000	5
-9926791	OSR1	10000	5
-9926791	PAK1	10000	5
-9926791	PAK3	10000	5
-9926791	PAK4	10000	5
-9926791	PAK6	10000	5
-9926791	PAK7	10000	5
-9926791	PDGFRA	10000	5
-9926791	PDPK1	10000	5
-9926791	PHKG2	10000	5
-9926791	PIM1	10000	5
-9926791	PIM2	10000	5
-9926791	PKAC-alpha	10000	5
-9926791	PKMYT1	10000	5
-9926791	PKN1	170	6.7693
-9926791	PKN2	1200	5.92078
-9926791	PLK1	10000	5
-9926791	PLK2	10000	5
-9926791	PLK3	10000	5
-9926791	PLK4	10000	5
-9926791	PRKCH	10000	5
-9926791	PRKCI	10000	5
-9926791	PRKCQ	10000	5
-9926791	PRKG1	10000	5
-9926791	PRKR	10000	5
-9926791	PRP4	10000	5
-9926791	PYK2	10000	5
-9926791	RAF1	10000	5
-9926791	RET(V804M)	10000	5
-9926791	RIPK1	10000	5
-9926791	RIPK2	10000	5
-9926791	ROCK1	470	6.32781
-9926791	ROCK2	420	6.37665
-9926791	ROS1	10000	5
-9926791	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9926791	RSK2(KinDom.1-N-terminal)	10000	5
-9926791	RSK3(KinDom.2-C-terminal)	10000	5
-9926791	S6K1	10000	5
-9926791	SLK	10000	5
-9926791	SNRK	10000	5
-9926791	SRC	10000	5
-9926791	SRPK1	10000	5
-9926791	SRPK2	10000	5
-9926791	STK16	10000	5
-9926791	SYK	10000	5
-9926791	TAK1	10000	5
-9926791	TAOK3	10000	5
-9926791	TBK1	10000	5
-9926791	TGFBR1	10000	5
-9926791	TGFBR2	10000	5
-9926791	TIE2	10000	5
-9926791	TLK2	10000	5
-9926791	TNIK	10000	5
-9926791	TNK2	10000	5
-9926791	TNNI3K	10000	5
-9926791	TRKB	10000	5
-9926791	TRKC	10000	5
-9926791	TTK	10000	5
-9926791	TYK2(JH2domain-pseudokinase)	10000	5
-9926791	ULK1	10000	5
-9926791	ULK2	10000	5
-9926791	ULK3	6400	5.19381
-9926791	VEGFR2	10000	5
-9926791	VRK2	10000	5
-9926791	WEE1	10000	5
-9926791	WEE2	10000	5
-9926791	YANK1	10000	5
-9926791	YSK1	10000	5
-9926791	ZAK	10000	5
-9926791	ZAP70	10000	5
-9926791	p38-alpha	10000	5
-9926791	p38-beta	10000	5
-9926791	p38-delta	10000	5
-9926791	p38-gamma	10000	5
-9929127	AAK1	10000	5
-9929127	ABL1p	10000	5
-9929127	ABL2	10000	5
-9929127	ACVR1	10000	5
-9929127	ACVR2A	10000	5
-9929127	ACVR2B	10000	5
-9929127	ACVRL1	10000	5
-9929127	AKT1	10000	5
-9929127	AKT2	10000	5
-9929127	ALK	10000	5
-9929127	AMPK-alpha1	10000	5
-9929127	AMPK-alpha2	10000	5
-9929127	ASK1	10000	5
-9929127	AURKA	10000	5
-9929127	AURKB	10000	5
-9929127	AURKC	10000	5
-9929127	AXL	10000	5
-9929127	BIKE	10000	5
-9929127	BMPR1B	10000	5
-9929127	BMPR2	10000	5
-9929127	BMX	10000	5
-9929127	BRAF(V600E)	10000	5
-9929127	BRK	10000	5
-9929127	CAMK1	10000	5
-9929127	CAMK1D	10000	5
-9929127	CAMK1G	10000	5
-9929127	CAMK2A	10000	5
-9929127	CAMK2B	10000	5
-9929127	CAMK2D	10000	5
-9929127	CAMK2G	10000	5
-9929127	CAMK4	10000	5
-9929127	CAMKK1	10000	5
-9929127	CAMKK2	10000	5
-9929127	CASK	10000	5
-9929127	CDC2L5	10000	5
-9929127	CDK2	10000	5
-9929127	CDK4-cyclinD3	10000	5
-9929127	CDK5	10000	5
-9929127	CDK7	10000	5
-9929127	CDK8	10000	5
-9929127	CDK9	10000	5
-9929127	CDKL1	10000	5
-9929127	CDKL2	10000	5
-9929127	CDKL3	10000	5
-9929127	CDKL5	10000	5
-9929127	CHEK1	10000	5
-9929127	CHEK2	10000	5
-9929127	CLK1	640	6.19375
-9929127	CLK2	2300	5.63825
-9929127	CLK3	10000	5
-9929127	CLK4	1000	5.99996
-9929127	CSF1R	10000	5
-9929127	CSK	10000	5
-9929127	CSNK1A1	10000	5
-9929127	CSNK1D	10000	5
-9929127	CSNK1E	10000	5
-9929127	CSNK1G1	10000	5
-9929127	CSNK1G2	10000	5
-9929127	CSNK1G3	10000	5
-9929127	CSNK2A1	10000	5
-9929127	CSNK2A2	10000	5
-9929127	DAPK1	10000	5
-9929127	DAPK2	10000	5
-9929127	DAPK3	10000	5
-9929127	DCAMKL1	10000	5
-9929127	DDR1	10000	5
-9929127	DDR2	10000	5
-9929127	DLK	10000	5
-9929127	DMPK	10000	5
-9929127	DRAK2	10000	5
-9929127	DYRK1A	2100	5.67776
-9929127	DYRK2	10000	5
-9929127	EGFR(T790M)	10000	5
-9929127	EPHA2	10000	5
-9929127	EPHA3	10000	5
-9929127	EPHA5	10000	5
-9929127	EPHA7	10000	5
-9929127	EPHA8	10000	5
-9929127	EPHB1	10000	5
-9929127	EPHB2	10000	5
-9929127	EPHB3	10000	5
-9929127	ERBB2	10000	5
-9929127	ERBB3	10000	5
-9929127	ERBB4	10000	5
-9929127	ERK1	10000	5
-9929127	ERK2	10000	5
-9929127	ERK3	10000	5
-9929127	ERK5	10000	5
-9929127	ERN1	10000	5
-9929127	FAK	10000	5
-9929127	FES	10000	5
-9929127	FGFR1	10000	5
-9929127	FGFR2	10000	5
-9929127	FGFR3(G697C)	10000	5
-9929127	FGFR4	10000	5
-9929127	FLT1	10000	5
-9929127	FLT3(R834Q)	10000	5
-9929127	FYN	10000	5
-9929127	GAK	10000	5
-9929127	GCN2(KinDom2S808G)	10000	5
-9929127	GRK4	10000	5
-9929127	GSK3B	10000	5
-9929127	HCK	10000	5
-9929127	HIPK2	10000	5
-9929127	HPK1	10000	5
-9929127	IGF1R	10000	5
-9929127	IKK-alpha	1000	5.99996
-9929127	IKK-beta	19	7.71897
-9929127	INSR	10000	5
-9929127	IRAK1	10000	5
-9929127	IRAK3	10000	5
-9929127	IRAK4	10000	5
-9929127	ITK	10000	5
-9929127	JAK1(JH2domain-pseudokinase)	10000	5
-9929127	JAK2(JH1domain-catalytic)	10000	5
-9929127	JAK3(JH1domain-catalytic)	10000	5
-9929127	JNK1	10000	5
-9929127	JNK2	10000	5
-9929127	JNK3	10000	5
-9929127	KIT(V559D-V654A)	10000	5
-9929127	LCK	10000	5
-9929127	LIMK1	10000	5
-9929127	LIMK2	10000	5
-9929127	LKB1	10000	5
-9929127	LOK	10000	5
-9929127	MAP4K3	10000	5
-9929127	MAPKAPK2	10000	5
-9929127	MARK1	10000	5
-9929127	MARK2	10000	5
-9929127	MARK3	10000	5
-9929127	MARK4	10000	5
-9929127	MEK1	10000	5
-9929127	MEK2	10000	5
-9929127	MEK4	10000	5
-9929127	MEK6	10000	5
-9929127	MELK	10000	5
-9929127	MERTK	10000	5
-9929127	MET(Y1235D)	10000	5
-9929127	MKK7	10000	5
-9929127	MKNK1	10000	5
-9929127	MKNK2	10000	5
-9929127	MLK1	10000	5
-9929127	MRCKB	10000	5
-9929127	MST1	10000	5
-9929127	MST1R	10000	5
-9929127	MST2	10000	5
-9929127	MST3	10000	5
-9929127	MST4	10000	5
-9929127	MYLK4	10000	5
-9929127	NDR1	10000	5
-9929127	NEK1	10000	5
-9929127	NEK2	10000	5
-9929127	NEK7	10000	5
-9929127	OSR1	10000	5
-9929127	PAK1	10000	5
-9929127	PAK3	10000	5
-9929127	PAK4	10000	5
-9929127	PAK6	10000	5
-9929127	PAK7	10000	5
-9929127	PDGFRA	10000	5
-9929127	PDPK1	10000	5
-9929127	PHKG2	10000	5
-9929127	PIM1	10000	5
-9929127	PIM2	10000	5
-9929127	PKAC-alpha	10000	5
-9929127	PKMYT1	10000	5
-9929127	PKN1	10000	5
-9929127	PKN2	10000	5
-9929127	PLK1	10000	5
-9929127	PLK2	10000	5
-9929127	PLK3	10000	5
-9929127	PLK4	10000	5
-9929127	PRKCH	10000	5
-9929127	PRKCI	10000	5
-9929127	PRKCQ	10000	5
-9929127	PRKG1	10000	5
-9929127	PRKR	10000	5
-9929127	PRP4	10000	5
-9929127	PYK2	10000	5
-9929127	RAF1	10000	5
-9929127	RET(V804M)	10000	5
-9929127	RIPK1	10000	5
-9929127	RIPK2	10000	5
-9929127	ROCK1	10000	5
-9929127	ROCK2	10000	5
-9929127	ROS1	10000	5
-9929127	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9929127	RSK2(KinDom.1-N-terminal)	10000	5
-9929127	RSK3(KinDom.2-C-terminal)	10000	5
-9929127	S6K1	10000	5
-9929127	SLK	10000	5
-9929127	SNRK	10000	5
-9929127	SRC	10000	5
-9929127	SRPK1	10000	5
-9929127	SRPK2	10000	5
-9929127	STK16	10000	5
-9929127	SYK	10000	5
-9929127	TAK1	10000	5
-9929127	TAOK3	10000	5
-9929127	TBK1	10000	5
-9929127	TGFBR1	10000	5
-9929127	TGFBR2	10000	5
-9929127	TIE2	10000	5
-9929127	TLK2	10000	5
-9929127	TNIK	10000	5
-9929127	TNK2	10000	5
-9929127	TNNI3K	10000	5
-9929127	TRKB	10000	5
-9929127	TRKC	10000	5
-9929127	TTK	10000	5
-9929127	TYK2(JH2domain-pseudokinase)	10000	5
-9929127	ULK1	10000	5
-9929127	ULK2	10000	5
-9929127	ULK3	10000	5
-9929127	VEGFR2	10000	5
-9929127	VRK2	10000	5
-9929127	WEE1	10000	5
-9929127	WEE2	10000	5
-9929127	YANK1	10000	5
-9929127	YSK1	10000	5
-9929127	ZAK	10000	5
-9929127	ZAP70	10000	5
-9929127	p38-alpha	10000	5
-9929127	p38-beta	10000	5
-9929127	p38-delta	10000	5
-9929127	p38-gamma	10000	5
-9933475	AAK1	10000	5
-9933475	ABL1p	2800	5.55283
-9933475	ABL2	730	6.13662
-9933475	ACVR1	3400	5.46851
-9933475	ACVR2A	10000	5
-9933475	ACVR2B	10000	5
-9933475	ACVRL1	10000	5
-9933475	AKT1	10000	5
-9933475	AKT2	10000	5
-9933475	ALK	2300	5.63825
-9933475	AMPK-alpha1	10000	5
-9933475	AMPK-alpha2	10000	5
-9933475	ASK1	10000	5
-9933475	AURKA	10000	5
-9933475	AURKB	3200	5.49484
-9933475	AURKC	2100	5.67776
-9933475	AXL	490	6.30972
-9933475	BIKE	10000	5
-9933475	BMPR1B	10000	5
-9933475	BMPR2	10000	5
-9933475	BMX	10000	5
-9933475	BRAF(V600E)	10000	5
-9933475	BRK	560	6.25173
-9933475	CAMK1	10000	5
-9933475	CAMK1D	10000	5
-9933475	CAMK1G	10000	5
-9933475	CAMK2A	10000	5
-9933475	CAMK2B	10000	5
-9933475	CAMK2D	10000	5
-9933475	CAMK2G	10000	5
-9933475	CAMK4	10000	5
-9933475	CAMKK1	10000	5
-9933475	CAMKK2	10000	5
-9933475	CASK	10000	5
-9933475	CDC2L5	10000	5
-9933475	CDK2	10000	5
-9933475	CDK4-cyclinD3	10000	5
-9933475	CDK5	10000	5
-9933475	CDK7	10000	5
-9933475	CDK8	10000	5
-9933475	CDK9	10000	5
-9933475	CDKL1	10000	5
-9933475	CDKL2	10000	5
-9933475	CDKL3	10000	5
-9933475	CDKL5	10000	5
-9933475	CHEK1	10000	5
-9933475	CHEK2	10000	5
-9933475	CLK1	10000	5
-9933475	CLK2	10000	5
-9933475	CLK3	10000	5
-9933475	CLK4	10000	5
-9933475	CSF1R	13	7.88273
-9933475	CSK	10000	5
-9933475	CSNK1A1	10000	5
-9933475	CSNK1D	10000	5
-9933475	CSNK1E	2800	5.55283
-9933475	CSNK1G1	10000	5
-9933475	CSNK1G2	10000	5
-9933475	CSNK1G3	10000	5
-9933475	CSNK2A1	10000	5
-9933475	CSNK2A2	10000	5
-9933475	DAPK1	10000	5
-9933475	DAPK2	10000	5
-9933475	DAPK3	10000	5
-9933475	DCAMKL1	10000	5
-9933475	DDR1	1.7	8.74473
-9933475	DDR2	48	7.31785
-9933475	DLK	10000	5
-9933475	DMPK	10000	5
-9933475	DRAK2	10000	5
-9933475	DYRK1A	10000	5
-9933475	DYRK2	10000	5
-9933475	EGFR(T790M)	7400	5.13076
-9933475	EPHA2	10000	5
-9933475	EPHA3	3700	5.43179
-9933475	EPHA5	10000	5
-9933475	EPHA7	620	6.20754
-9933475	EPHA8	5300	5.27572
-9933475	EPHB1	10000	5
-9933475	EPHB2	10000	5
-9933475	EPHB3	10000	5
-9933475	ERBB2	3000	5.52286
-9933475	ERBB3	180	6.74449
-9933475	ERBB4	1400	5.85384
-9933475	ERK1	10000	5
-9933475	ERK2	10000	5
-9933475	ERK3	10000	5
-9933475	ERK5	10000	5
-9933475	ERN1	510	6.29234
-9933475	FAK	10000	5
-9933475	FES	10000	5
-9933475	FGFR1	53	7.27491
-9933475	FGFR2	35	7.45469
-9933475	FGFR3(G697C)	35	7.45469
-9933475	FGFR4	860	6.06545
-9933475	FLT1	0.74	9.07572
-9933475	FLT3(R834Q)	10000	5
-9933475	FYN	1200	5.92078
-9933475	GAK	1700	5.76953
-9933475	GCN2(KinDom2S808G)	10000	5
-9933475	GRK4	10000	5
-9933475	GSK3B	10000	5
-9933475	HCK	590	6.22907
-9933475	HIPK2	10000	5
-9933475	HPK1	920	6.03616
-9933475	IGF1R	10000	5
-9933475	IKK-alpha	10000	5
-9933475	IKK-beta	10000	5
-9933475	INSR	10000	5
-9933475	IRAK1	10000	5
-9933475	IRAK3	10000	5
-9933475	IRAK4	10000	5
-9933475	ITK	10000	5
-9933475	JAK1(JH2domain-pseudokinase)	10000	5
-9933475	JAK2(JH1domain-catalytic)	10000	5
-9933475	JAK3(JH1domain-catalytic)	10000	5
-9933475	JNK1	10000	5
-9933475	JNK2	10000	5
-9933475	JNK3	10000	5
-9933475	KIT(V559D-V654A)	820	6.08613
-9933475	LCK	67	7.17328
-9933475	LIMK1	10000	5
-9933475	LIMK2	10000	5
-9933475	LKB1	10000	5
-9933475	LOK	23	7.63639
-9933475	MAP4K3	2000	5.69895
-9933475	MAPKAPK2	10000	5
-9933475	MARK1	10000	5
-9933475	MARK2	10000	5
-9933475	MARK3	10000	5
-9933475	MARK4	10000	5
-9933475	MEK1	10000	5
-9933475	MEK2	3100	5.50862
-9933475	MEK4	10000	5
-9933475	MEK6	10000	5
-9933475	MELK	10000	5
-9933475	MERTK	2600	5.58501
-9933475	MET(Y1235D)	580	6.2365
-9933475	MKK7	10000	5
-9933475	MKNK1	10000	5
-9933475	MKNK2	10000	5
-9933475	MLK1	10000	5
-9933475	MRCKB	10000	5
-9933475	MST1	4300	5.36652
-9933475	MST1R	2900	5.53759
-9933475	MST2	10000	5
-9933475	MST3	10000	5
-9933475	MST4	4500	5.34678
-9933475	MYLK4	10000	5
-9933475	NDR1	10000	5
-9933475	NEK1	10000	5
-9933475	NEK2	10000	5
-9933475	NEK7	10000	5
-9933475	OSR1	10000	5
-9933475	PAK1	10000	5
-9933475	PAK3	10000	5
-9933475	PAK4	10000	5
-9933475	PAK6	10000	5
-9933475	PAK7	10000	5
-9933475	PDGFRA	0.41	9.29243
-9933475	PDPK1	10000	5
-9933475	PHKG2	10000	5
-9933475	PIM1	10000	5
-9933475	PIM2	10000	5
-9933475	PKAC-alpha	10000	5
-9933475	PKMYT1	10000	5
-9933475	PKN1	10000	5
-9933475	PKN2	10000	5
-9933475	PLK1	10000	5
-9933475	PLK2	10000	5
-9933475	PLK3	10000	5
-9933475	PLK4	2100	5.67776
-9933475	PRKCH	10000	5
-9933475	PRKCI	10000	5
-9933475	PRKCQ	10000	5
-9933475	PRKG1	10000	5
-9933475	PRKR	10000	5
-9933475	PRP4	10000	5
-9933475	PYK2	10000	5
-9933475	RAF1	10000	5
-9933475	RET(V804M)	10000	5
-9933475	RIPK1	10000	5
-9933475	RIPK2	98	7.00833
-9933475	ROCK1	10000	5
-9933475	ROCK2	10000	5
-9933475	ROS1	10000	5
-9933475	RPS6KA5(KinDom.2-C-terminal)	10000	5
-9933475	RSK2(KinDom.1-N-terminal)	10000	5
-9933475	RSK3(KinDom.2-C-terminal)	10000	5
-9933475	S6K1	10000	5
-9933475	SLK	22	7.65561
-9933475	SNRK	10000	5
-9933475	SRC	81	7.09098
-9933475	SRPK1	10000	5
-9933475	SRPK2	10000	5
-9933475	STK16	10000	5
-9933475	SYK	10000	5
-9933475	TAK1	10000	5
-9933475	TAOK3	5000	5.30102
-9933475	TBK1	10000	5
-9933475	TGFBR1	1700	5.76953
-9933475	TGFBR2	10000	5
-9933475	TIE2	140	6.85356
-9933475	TLK2	10000	5
-9933475	TNIK	810	6.09146
-9933475	TNK2	10000	5
-9933475	TNNI3K	10000	5
-9933475	TRKB	10000	5
-9933475	TRKC	10000	5
-9933475	TTK	10000	5
-9933475	TYK2(JH2domain-pseudokinase)	10000	5
-9933475	ULK1	10000	5
-9933475	ULK2	10000	5
-9933475	ULK3	10000	5
-9933475	VEGFR2	1.1	8.92082
-9933475	VRK2	10000	5
-9933475	WEE1	10000	5
-9933475	WEE2	10000	5
-9933475	YANK1	10000	5
-9933475	YSK1	10000	5
-9933475	ZAK	10000	5
-9933475	ZAP70	10000	5
-9933475	p38-alpha	10000	5
-9933475	p38-beta	10000	5
-9933475	p38-delta	10000	5
-9933475	p38-gamma	10000	5
-10074640	AAK1	10000	5
-10074640	ABL1p	10000	5
-10074640	ABL2	110	6.95821
-10074640	ACVR1	10000	5
-10074640	ACVR2A	10000	5
-10074640	ACVR2B	10000	5
-10074640	ACVRL1	10000	5
-10074640	AKT1	10000	5
-10074640	AKT2	10000	5
-10074640	ALK	10000	5
-10074640	AMPK-alpha1	10000	5
-10074640	AMPK-alpha2	10000	5
-10074640	ASK1	10000	5
-10074640	AURKA	10000	5
-10074640	AURKB	10000	5
-10074640	AURKC	10000	5
-10074640	AXL	10000	5
-10074640	BIKE	10000	5
-10074640	BMPR1B	10000	5
-10074640	BMPR2	10000	5
-10074640	BMX	10000	5
-10074640	BRAF(V600E)	10000	5
-10074640	BRK	10000	5
-10074640	CAMK1	10000	5
-10074640	CAMK1D	10000	5
-10074640	CAMK1G	10000	5
-10074640	CAMK2A	10000	5
-10074640	CAMK2B	10000	5
-10074640	CAMK2D	10000	5
-10074640	CAMK2G	10000	5
-10074640	CAMK4	10000	5
-10074640	CAMKK1	10000	5
-10074640	CAMKK2	10000	5
-10074640	CASK	10000	5
-10074640	CDC2L5	10000	5
-10074640	CDK2	10000	5
-10074640	CDK4-cyclinD3	10000	5
-10074640	CDK5	10000	5
-10074640	CDK7	10000	5
-10074640	CDK8	10000	5
-10074640	CDK9	10000	5
-10074640	CDKL1	10000	5
-10074640	CDKL2	10000	5
-10074640	CDKL3	10000	5
-10074640	CDKL5	10000	5
-10074640	CHEK1	10000	5
-10074640	CHEK2	10000	5
-10074640	CLK1	10000	5
-10074640	CLK2	10000	5
-10074640	CLK3	10000	5
-10074640	CLK4	10000	5
-10074640	CSF1R	7.6	8.11351
-10074640	CSK	10000	5
-10074640	CSNK1A1	10000	5
-10074640	CSNK1D	10000	5
-10074640	CSNK1E	10000	5
-10074640	CSNK1G1	10000	5
-10074640	CSNK1G2	10000	5
-10074640	CSNK1G3	10000	5
-10074640	CSNK2A1	10000	5
-10074640	CSNK2A2	10000	5
-10074640	DAPK1	10000	5
-10074640	DAPK2	10000	5
-10074640	DAPK3	10000	5
-10074640	DCAMKL1	10000	5
-10074640	DDR1	8.7	8.05552
-10074640	DDR2	26	7.58336
-10074640	DLK	10000	5
-10074640	DMPK	10000	5
-10074640	DRAK2	10000	5
-10074640	DYRK1A	10000	5
-10074640	DYRK2	10000	5
-10074640	EGFR(T790M)	10000	5
-10074640	EPHA2	10000	5
-10074640	EPHA3	2500	5.60204
-10074640	EPHA5	10000	5
-10074640	EPHA7	10000	5
-10074640	EPHA8	1800	5.7447
-10074640	EPHB1	10000	5
-10074640	EPHB2	10000	5
-10074640	EPHB3	10000	5
-10074640	ERBB2	1200	5.92078
-10074640	ERBB3	10000	5
-10074640	ERBB4	10000	5
-10074640	ERK1	10000	5
-10074640	ERK2	10000	5
-10074640	ERK3	10000	5
-10074640	ERK5	10000	5
-10074640	ERN1	10000	5
-10074640	FAK	10000	5
-10074640	FES	10000	5
-10074640	FGFR1	10000	5
-10074640	FGFR2	10000	5
-10074640	FGFR3(G697C)	10000	5
-10074640	FGFR4	10000	5
-10074640	FLT1	10000	5
-10074640	FLT3(R834Q)	10000	5
-10074640	FYN	140	6.85356
-10074640	GAK	10000	5
-10074640	GCN2(KinDom2S808G)	10000	5
-10074640	GRK4	10000	5
-10074640	GSK3B	10000	5
-10074640	HCK	690	6.16109
-10074640	HIPK2	10000	5
-10074640	HPK1	10000	5
-10074640	IGF1R	10000	5
-10074640	IKK-alpha	10000	5
-10074640	IKK-beta	10000	5
-10074640	INSR	10000	5
-10074640	IRAK1	10000	5
-10074640	IRAK3	10000	5
-10074640	IRAK4	10000	5
-10074640	ITK	10000	5
-10074640	JAK1(JH2domain-pseudokinase)	10000	5
-10074640	JAK2(JH1domain-catalytic)	10000	5
-10074640	JAK3(JH1domain-catalytic)	10000	5
-10074640	JNK1	10000	5
-10074640	JNK2	10000	5
-10074640	JNK3	10000	5
-10074640	KIT(V559D-V654A)	10000	5
-10074640	LCK	31	7.50724
-10074640	LIMK1	10000	5
-10074640	LIMK2	10000	5
-10074640	LKB1	10000	5
-10074640	LOK	10000	5
-10074640	MAP4K3	10000	5
-10074640	MAPKAPK2	10000	5
-10074640	MARK1	10000	5
-10074640	MARK2	10000	5
-10074640	MARK3	10000	5
-10074640	MARK4	10000	5
-10074640	MEK1	10000	5
-10074640	MEK2	10000	5
-10074640	MEK4	10000	5
-10074640	MEK6	10000	5
-10074640	MELK	10000	5
-10074640	MERTK	10000	5
-10074640	MET(Y1235D)	10000	5
-10074640	MKK7	10000	5
-10074640	MKNK1	10000	5
-10074640	MKNK2	10000	5
-10074640	MLK1	10000	5
-10074640	MRCKB	10000	5
-10074640	MST1	10000	5
-10074640	MST1R	10000	5
-10074640	MST2	10000	5
-10074640	MST3	10000	5
-10074640	MST4	10000	5
-10074640	MYLK4	10000	5
-10074640	NDR1	10000	5
-10074640	NEK1	10000	5
-10074640	NEK2	10000	5
-10074640	NEK7	10000	5
-10074640	OSR1	10000	5
-10074640	PAK1	10000	5
-10074640	PAK3	10000	5
-10074640	PAK4	10000	5
-10074640	PAK6	10000	5
-10074640	PAK7	10000	5
-10074640	PDGFRA	25	7.60033
-10074640	PDPK1	10000	5
-10074640	PHKG2	10000	5
-10074640	PIM1	1300	5.88602
-10074640	PIM2	10000	5
-10074640	PKAC-alpha	10000	5
-10074640	PKMYT1	10000	5
-10074640	PKN1	10000	5
-10074640	PKN2	10000	5
-10074640	PLK1	10000	5
-10074640	PLK2	10000	5
-10074640	PLK3	10000	5
-10074640	PLK4	10000	5
-10074640	PRKCH	10000	5
-10074640	PRKCI	10000	5
-10074640	PRKCQ	10000	5
-10074640	PRKG1	10000	5
-10074640	PRKR	10000	5
-10074640	PRP4	10000	5
-10074640	PYK2	10000	5
-10074640	RAF1	10000	5
-10074640	RET(V804M)	10000	5
-10074640	RIPK1	10000	5
-10074640	RIPK2	10000	5
-10074640	ROCK1	10000	5
-10074640	ROCK2	10000	5
-10074640	ROS1	10000	5
-10074640	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10074640	RSK2(KinDom.1-N-terminal)	10000	5
-10074640	RSK3(KinDom.2-C-terminal)	10000	5
-10074640	S6K1	10000	5
-10074640	SLK	10000	5
-10074640	SNRK	10000	5
-10074640	SRC	900	6.04571
-10074640	SRPK1	10000	5
-10074640	SRPK2	10000	5
-10074640	STK16	10000	5
-10074640	SYK	10000	5
-10074640	TAK1	10000	5
-10074640	TAOK3	10000	5
-10074640	TBK1	10000	5
-10074640	TGFBR1	10000	5
-10074640	TGFBR2	10000	5
-10074640	TIE2	10000	5
-10074640	TLK2	10000	5
-10074640	TNIK	10000	5
-10074640	TNK2	10000	5
-10074640	TNNI3K	10000	5
-10074640	TRKB	10000	5
-10074640	TRKC	10000	5
-10074640	TTK	10000	5
-10074640	TYK2(JH2domain-pseudokinase)	10000	5
-10074640	ULK1	10000	5
-10074640	ULK2	10000	5
-10074640	ULK3	10000	5
-10074640	VEGFR2	10000	5
-10074640	VRK2	10000	5
-10074640	WEE1	10000	5
-10074640	WEE2	10000	5
-10074640	YANK1	10000	5
-10074640	YSK1	10000	5
-10074640	ZAK	770	6.11345
-10074640	ZAP70	10000	5
-10074640	p38-alpha	10000	5
-10074640	p38-beta	10000	5
-10074640	p38-delta	10000	5
-10074640	p38-gamma	10000	5
-10113978	AAK1	2900	5.53759
-10113978	ABL1p	10000	5
-10113978	ABL2	3000	5.52286
-10113978	ACVR1	10000	5
-10113978	ACVR2A	10000	5
-10113978	ACVR2B	2400	5.61977
-10113978	ACVRL1	10000	5
-10113978	AKT1	10000	5
-10113978	AKT2	10000	5
-10113978	ALK	2200	5.65756
-10113978	AMPK-alpha1	10000	5
-10113978	AMPK-alpha2	10000	5
-10113978	ASK1	10000	5
-10113978	AURKA	7100	5.14874
-10113978	AURKB	10000	5
-10113978	AURKC	750	6.12488
-10113978	AXL	10000	5
-10113978	BIKE	8800	5.05551
-10113978	BMPR1B	1000	5.99996
-10113978	BMPR2	10000	5
-10113978	BMX	10000	5
-10113978	BRAF(V600E)	730	6.13662
-10113978	BRK	2300	5.63825
-10113978	CAMK1	2100	5.67776
-10113978	CAMK1D	10000	5
-10113978	CAMK1G	3700	5.43179
-10113978	CAMK2A	10000	5
-10113978	CAMK2B	10000	5
-10113978	CAMK2D	10000	5
-10113978	CAMK2G	10000	5
-10113978	CAMK4	10000	5
-10113978	CAMKK1	10000	5
-10113978	CAMKK2	10000	5
-10113978	CASK	10000	5
-10113978	CDC2L5	10000	5
-10113978	CDK2	10000	5
-10113978	CDK4-cyclinD3	10000	5
-10113978	CDK5	10000	5
-10113978	CDK7	10000	5
-10113978	CDK8	10000	5
-10113978	CDK9	10000	5
-10113978	CDKL1	10000	5
-10113978	CDKL2	10000	5
-10113978	CDKL3	10000	5
-10113978	CDKL5	10000	5
-10113978	CHEK1	10000	5
-10113978	CHEK2	10000	5
-10113978	CLK1	10000	5
-10113978	CLK2	10000	5
-10113978	CLK3	10000	5
-10113978	CLK4	10000	5
-10113978	CSF1R	7.9	8.09691
-10113978	CSK	10000	5
-10113978	CSNK1A1	10000	5
-10113978	CSNK1D	10000	5
-10113978	CSNK1E	10000	5
-10113978	CSNK1G1	10000	5
-10113978	CSNK1G2	10000	5
-10113978	CSNK1G3	10000	5
-10113978	CSNK2A1	10000	5
-10113978	CSNK2A2	10000	5
-10113978	DAPK1	10000	5
-10113978	DAPK2	10000	5
-10113978	DAPK3	10000	5
-10113978	DCAMKL1	10000	5
-10113978	DDR1	57	7.24336
-10113978	DDR2	98	7.00833
-10113978	DLK	10000	5
-10113978	DMPK	10000	5
-10113978	DRAK2	10000	5
-10113978	DYRK1A	10000	5
-10113978	DYRK2	10000	5
-10113978	EGFR(T790M)	10000	5
-10113978	EPHA2	10000	5
-10113978	EPHA3	10000	5
-10113978	EPHA5	10000	5
-10113978	EPHA7	10000	5
-10113978	EPHA8	10000	5
-10113978	EPHB1	10000	5
-10113978	EPHB2	10000	5
-10113978	EPHB3	10000	5
-10113978	ERBB2	10000	5
-10113978	ERBB3	10000	5
-10113978	ERBB4	10000	5
-10113978	ERK1	10000	5
-10113978	ERK2	10000	5
-10113978	ERK3	10000	5
-10113978	ERK5	10000	5
-10113978	ERN1	10000	5
-10113978	FAK	10000	5
-10113978	FES	1400	5.85384
-10113978	FGFR1	990	6.00432
-10113978	FGFR2	210	6.67757
-10113978	FGFR3(G697C)	740	6.13071
-10113978	FGFR4	2800	5.55283
-10113978	FLT1	14	7.85078
-10113978	FLT3(R834Q)	9600	5.01772
-10113978	FYN	2700	5.56862
-10113978	GAK	200	6.69875
-10113978	GCN2(KinDom2S808G)	10000	5
-10113978	GRK4	10000	5
-10113978	GSK3B	10000	5
-10113978	HCK	5700	5.24412
-10113978	HIPK2	10000	5
-10113978	HPK1	750	6.12488
-10113978	IGF1R	10000	5
-10113978	IKK-alpha	10000	5
-10113978	IKK-beta	10000	5
-10113978	INSR	10000	5
-10113978	IRAK1	5900	5.22914
-10113978	IRAK3	800	6.09686
-10113978	IRAK4	10000	5
-10113978	ITK	10000	5
-10113978	JAK1(JH2domain-pseudokinase)	10000	5
-10113978	JAK2(JH1domain-catalytic)	1700	5.76953
-10113978	JAK3(JH1domain-catalytic)	6900	5.16114
-10113978	JNK1	2000	5.69895
-10113978	JNK2	10000	5
-10113978	JNK3	1900	5.72122
-10113978	KIT(V559D-V654A)	1000	5.99996
-10113978	LCK	1200	5.92078
-10113978	LIMK1	720	6.14261
-10113978	LIMK2	390	6.40882
-10113978	LKB1	10000	5
-10113978	LOK	84	7.0752
-10113978	MAP4K3	1600	5.79585
-10113978	MAPKAPK2	10000	5
-10113978	MARK1	10000	5
-10113978	MARK2	10000	5
-10113978	MARK3	4000	5.39793
-10113978	MARK4	10000	5
-10113978	MEK1	10000	5
-10113978	MEK2	10000	5
-10113978	MEK4	590	6.22907
-10113978	MEK6	4100	5.38721
-10113978	MELK	10000	5
-10113978	MERTK	3300	5.48147
-10113978	MET(Y1235D)	3400	5.46851
-10113978	MKK7	10000	5
-10113978	MKNK1	10000	5
-10113978	MKNK2	10000	5
-10113978	MLK1	290	6.53745
-10113978	MRCKB	10000	5
-10113978	MST1	10000	5
-10113978	MST1R	10000	5
-10113978	MST2	10000	5
-10113978	MST3	10000	5
-10113978	MST4	10000	5
-10113978	MYLK4	10000	5
-10113978	NDR1	10000	5
-10113978	NEK1	10000	5
-10113978	NEK2	980	6.00873
-10113978	NEK7	10000	5
-10113978	OSR1	10000	5
-10113978	PAK1	10000	5
-10113978	PAK3	10000	5
-10113978	PAK4	10000	5
-10113978	PAK6	10000	5
-10113978	PAK7	10000	5
-10113978	PDGFRA	4.9	8.30103
-10113978	PDPK1	10000	5
-10113978	PHKG2	10000	5
-10113978	PIM1	10000	5
-10113978	PIM2	10000	5
-10113978	PKAC-alpha	10000	5
-10113978	PKMYT1	10000	5
-10113978	PKN1	10000	5
-10113978	PKN2	10000	5
-10113978	PLK1	10000	5
-10113978	PLK2	10000	5
-10113978	PLK3	10000	5
-10113978	PLK4	290	6.53745
-10113978	PRKCH	10000	5
-10113978	PRKCI	10000	5
-10113978	PRKCQ	10000	5
-10113978	PRKG1	10000	5
-10113978	PRKR	1900	5.72122
-10113978	PRP4	10000	5
-10113978	PYK2	10000	5
-10113978	RAF1	900	6.04571
-10113978	RET(V804M)	5900	5.22914
-10113978	RIPK1	260	6.58486
-10113978	RIPK2	580	6.2365
-10113978	ROCK1	10000	5
-10113978	ROCK2	10000	5
-10113978	ROS1	920	6.03616
-10113978	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10113978	RSK2(KinDom.1-N-terminal)	10000	5
-10113978	RSK3(KinDom.2-C-terminal)	10000	5
-10113978	S6K1	10000	5
-10113978	SLK	240	6.61961
-10113978	SNRK	10000	5
-10113978	SRC	2800	5.55283
-10113978	SRPK1	10000	5
-10113978	SRPK2	10000	5
-10113978	STK16	360	6.44358
-10113978	SYK	4700	5.32789
-10113978	TAK1	10000	5
-10113978	TAOK3	45	7.34582
-10113978	TBK1	10000	5
-10113978	TGFBR1	10000	5
-10113978	TGFBR2	3000	5.52286
-10113978	TIE2	3300	5.48147
-10113978	TLK2	10000	5
-10113978	TNIK	310	6.5085
-10113978	TNK2	10000	5
-10113978	TNNI3K	10000	5
-10113978	TRKB	10000	5
-10113978	TRKC	10000	5
-10113978	TTK	150	6.82362
-10113978	TYK2(JH2domain-pseudokinase)	10000	5
-10113978	ULK1	10000	5
-10113978	ULK2	10000	5
-10113978	ULK3	10000	5
-10113978	VEGFR2	14	7.85078
-10113978	VRK2	10000	5
-10113978	WEE1	10000	5
-10113978	WEE2	10000	5
-10113978	YANK1	10000	5
-10113978	YSK1	10000	5
-10113978	ZAK	10000	5
-10113978	ZAP70	10000	5
-10113978	p38-alpha	10000	5
-10113978	p38-beta	10000	5
-10113978	p38-delta	10000	5
-10113978	p38-gamma	10000	5
-10127622	AAK1	10000	5
-10127622	ABL1p	10000	5
-10127622	ABL2	10000	5
-10127622	ACVR1	10000	5
-10127622	ACVR2A	10000	5
-10127622	ACVR2B	10000	5
-10127622	ACVRL1	10000	5
-10127622	AKT1	10000	5
-10127622	AKT2	10000	5
-10127622	ALK	10000	5
-10127622	AMPK-alpha1	10000	5
-10127622	AMPK-alpha2	10000	5
-10127622	ASK1	10000	5
-10127622	AURKA	10000	5
-10127622	AURKB	10000	5
-10127622	AURKC	10000	5
-10127622	AXL	10000	5
-10127622	BIKE	10000	5
-10127622	BMPR1B	10000	5
-10127622	BMPR2	10000	5
-10127622	BMX	10000	5
-10127622	BRAF(V600E)	10000	5
-10127622	BRK	10000	5
-10127622	CAMK1	10000	5
-10127622	CAMK1D	10000	5
-10127622	CAMK1G	10000	5
-10127622	CAMK2A	10000	5
-10127622	CAMK2B	10000	5
-10127622	CAMK2D	10000	5
-10127622	CAMK2G	10000	5
-10127622	CAMK4	10000	5
-10127622	CAMKK1	10000	5
-10127622	CAMKK2	10000	5
-10127622	CASK	10000	5
-10127622	CDC2L5	10000	5
-10127622	CDK2	10000	5
-10127622	CDK4-cyclinD3	10000	5
-10127622	CDK5	10000	5
-10127622	CDK7	10000	5
-10127622	CDK8	10000	5
-10127622	CDK9	10000	5
-10127622	CDKL1	10000	5
-10127622	CDKL2	10000	5
-10127622	CDKL3	10000	5
-10127622	CDKL5	10000	5
-10127622	CHEK1	10000	5
-10127622	CHEK2	10000	5
-10127622	CLK1	10000	5
-10127622	CLK2	10000	5
-10127622	CLK3	10000	5
-10127622	CLK4	10000	5
-10127622	CSF1R	10000	5
-10127622	CSK	10000	5
-10127622	CSNK1A1	10000	5
-10127622	CSNK1D	10000	5
-10127622	CSNK1E	10000	5
-10127622	CSNK1G1	10000	5
-10127622	CSNK1G2	10000	5
-10127622	CSNK1G3	10000	5
-10127622	CSNK2A1	10000	5
-10127622	CSNK2A2	10000	5
-10127622	DAPK1	10000	5
-10127622	DAPK2	10000	5
-10127622	DAPK3	10000	5
-10127622	DCAMKL1	10000	5
-10127622	DDR1	10000	5
-10127622	DDR2	10000	5
-10127622	DLK	10000	5
-10127622	DMPK	10000	5
-10127622	DRAK2	10000	5
-10127622	DYRK1A	10000	5
-10127622	DYRK2	10000	5
-10127622	EGFR(T790M)	10000	5
-10127622	EPHA2	10000	5
-10127622	EPHA3	10000	5
-10127622	EPHA5	10000	5
-10127622	EPHA7	10000	5
-10127622	EPHA8	10000	5
-10127622	EPHB1	10000	5
-10127622	EPHB2	10000	5
-10127622	EPHB3	10000	5
-10127622	ERBB2	10000	5
-10127622	ERBB3	10000	5
-10127622	ERBB4	10000	5
-10127622	ERK1	10000	5
-10127622	ERK2	10000	5
-10127622	ERK3	10000	5
-10127622	ERK5	10000	5
-10127622	ERN1	10000	5
-10127622	FAK	10000	5
-10127622	FES	10000	5
-10127622	FGFR1	10000	5
-10127622	FGFR2	10000	5
-10127622	FGFR3(G697C)	10000	5
-10127622	FGFR4	10000	5
-10127622	FLT1	10000	5
-10127622	FLT3(R834Q)	10000	5
-10127622	FYN	10000	5
-10127622	GAK	10000	5
-10127622	GCN2(KinDom2S808G)	10000	5
-10127622	GRK4	10000	5
-10127622	GSK3B	10000	5
-10127622	HCK	10000	5
-10127622	HIPK2	10000	5
-10127622	HPK1	10000	5
-10127622	IGF1R	10000	5
-10127622	IKK-alpha	10000	5
-10127622	IKK-beta	10000	5
-10127622	INSR	10000	5
-10127622	IRAK1	10000	5
-10127622	IRAK3	10000	5
-10127622	IRAK4	10000	5
-10127622	ITK	10000	5
-10127622	JAK1(JH2domain-pseudokinase)	10000	5
-10127622	JAK2(JH1domain-catalytic)	10000	5
-10127622	JAK3(JH1domain-catalytic)	10000	5
-10127622	JNK1	10000	5
-10127622	JNK2	10000	5
-10127622	JNK3	10000	5
-10127622	KIT(V559D-V654A)	10000	5
-10127622	LCK	10000	5
-10127622	LIMK1	10000	5
-10127622	LIMK2	10000	5
-10127622	LKB1	10000	5
-10127622	LOK	10000	5
-10127622	MAP4K3	10000	5
-10127622	MAPKAPK2	10000	5
-10127622	MARK1	10000	5
-10127622	MARK2	10000	5
-10127622	MARK3	10000	5
-10127622	MARK4	10000	5
-10127622	MEK1	99	7.00393
-10127622	MEK2	530	6.27564
-10127622	MEK4	10000	5
-10127622	MEK6	10000	5
-10127622	MELK	10000	5
-10127622	MERTK	10000	5
-10127622	MET(Y1235D)	10000	5
-10127622	MKK7	10000	5
-10127622	MKNK1	10000	5
-10127622	MKNK2	10000	5
-10127622	MLK1	10000	5
-10127622	MRCKB	10000	5
-10127622	MST1	10000	5
-10127622	MST1R	10000	5
-10127622	MST2	10000	5
-10127622	MST3	10000	5
-10127622	MST4	10000	5
-10127622	MYLK4	10000	5
-10127622	NDR1	10000	5
-10127622	NEK1	10000	5
-10127622	NEK2	10000	5
-10127622	NEK7	10000	5
-10127622	OSR1	10000	5
-10127622	PAK1	10000	5
-10127622	PAK3	10000	5
-10127622	PAK4	10000	5
-10127622	PAK6	10000	5
-10127622	PAK7	10000	5
-10127622	PDGFRA	10000	5
-10127622	PDPK1	10000	5
-10127622	PHKG2	10000	5
-10127622	PIM1	10000	5
-10127622	PIM2	10000	5
-10127622	PKAC-alpha	10000	5
-10127622	PKMYT1	10000	5
-10127622	PKN1	10000	5
-10127622	PKN2	10000	5
-10127622	PLK1	10000	5
-10127622	PLK2	10000	5
-10127622	PLK3	10000	5
-10127622	PLK4	10000	5
-10127622	PRKCH	10000	5
-10127622	PRKCI	10000	5
-10127622	PRKCQ	10000	5
-10127622	PRKG1	10000	5
-10127622	PRKR	10000	5
-10127622	PRP4	10000	5
-10127622	PYK2	10000	5
-10127622	RAF1	10000	5
-10127622	RET(V804M)	10000	5
-10127622	RIPK1	10000	5
-10127622	RIPK2	10000	5
-10127622	ROCK1	10000	5
-10127622	ROCK2	10000	5
-10127622	ROS1	10000	5
-10127622	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10127622	RSK2(KinDom.1-N-terminal)	10000	5
-10127622	RSK3(KinDom.2-C-terminal)	10000	5
-10127622	S6K1	10000	5
-10127622	SLK	10000	5
-10127622	SNRK	10000	5
-10127622	SRC	10000	5
-10127622	SRPK1	10000	5
-10127622	SRPK2	10000	5
-10127622	STK16	10000	5
-10127622	SYK	10000	5
-10127622	TAK1	10000	5
-10127622	TAOK3	10000	5
-10127622	TBK1	10000	5
-10127622	TGFBR1	10000	5
-10127622	TGFBR2	10000	5
-10127622	TIE2	10000	5
-10127622	TLK2	10000	5
-10127622	TNIK	10000	5
-10127622	TNK2	10000	5
-10127622	TNNI3K	10000	5
-10127622	TRKB	10000	5
-10127622	TRKC	10000	5
-10127622	TTK	10000	5
-10127622	TYK2(JH2domain-pseudokinase)	10000	5
-10127622	ULK1	10000	5
-10127622	ULK2	10000	5
-10127622	ULK3	10000	5
-10127622	VEGFR2	10000	5
-10127622	VRK2	10000	5
-10127622	WEE1	10000	5
-10127622	WEE2	10000	5
-10127622	YANK1	10000	5
-10127622	YSK1	10000	5
-10127622	ZAK	10000	5
-10127622	ZAP70	10000	5
-10127622	p38-alpha	10000	5
-10127622	p38-beta	10000	5
-10127622	p38-delta	10000	5
-10127622	p38-gamma	10000	5
-10138260	AAK1	66	7.1798
-10138260	ABL1p	3400	5.46851
-10138260	ABL2	10000	5
-10138260	ACVR1	10000	5
-10138260	ACVR2A	10000	5
-10138260	ACVR2B	10000	5
-10138260	ACVRL1	10000	5
-10138260	AKT1	10000	5
-10138260	AKT2	10000	5
-10138260	ALK	490	6.30972
-10138260	AMPK-alpha1	100	6.99957
-10138260	AMPK-alpha2	290	6.53745
-10138260	ASK1	10000	5
-10138260	AURKA	10000	5
-10138260	AURKB	340	6.46839
-10138260	AURKC	810	6.09146
-10138260	AXL	84	7.0752
-10138260	BIKE	27	7.56703
-10138260	BMPR1B	3700	5.43179
-10138260	BMPR2	200	6.69875
-10138260	BMX	10000	5
-10138260	BRAF(V600E)	10000	5
-10138260	BRK	10000	5
-10138260	CAMK1	3300	5.48147
-10138260	CAMK1D	970	6.01318
-10138260	CAMK1G	940	6.02683
-10138260	CAMK2A	350	6.45581
-10138260	CAMK2B	2300	5.63825
-10138260	CAMK2D	760	6.11913
-10138260	CAMK2G	1100	5.95857
-10138260	CAMK4	2700	5.56862
-10138260	CAMKK1	850	6.07053
-10138260	CAMKK2	2500	5.60204
-10138260	CASK	10000	5
-10138260	CDC2L5	10000	5
-10138260	CDK2	10000	5
-10138260	CDK4-cyclinD3	7100	5.14874
-10138260	CDK5	10000	5
-10138260	CDK7	930	6.03147
-10138260	CDK8	10000	5
-10138260	CDK9	10000	5
-10138260	CDKL1	10000	5
-10138260	CDKL2	3900	5.40892
-10138260	CDKL3	10000	5
-10138260	CDKL5	10000	5
-10138260	CHEK1	1200	5.92078
-10138260	CHEK2	40	7.39686
-10138260	CLK1	360	6.44358
-10138260	CLK2	150	6.82362
-10138260	CLK3	10000	5
-10138260	CLK4	250	6.60189
-10138260	CSF1R	3.6	8.4318
-10138260	CSK	10000	5
-10138260	CSNK1A1	400	6.39783
-10138260	CSNK1D	260	6.58486
-10138260	CSNK1E	340	6.46839
-10138260	CSNK1G1	1000	5.99996
-10138260	CSNK1G2	790	6.10232
-10138260	CSNK1G3	570	6.24405
-10138260	CSNK2A1	1900	5.72122
-10138260	CSNK2A2	300	6.52273
-10138260	DAPK1	270	6.56848
-10138260	DAPK2	400	6.39783
-10138260	DAPK3	170	6.7693
-10138260	DCAMKL1	550	6.25956
-10138260	DDR1	10000	5
-10138260	DDR2	9900	5.00436
-10138260	DLK	560	6.25173
-10138260	DMPK	10000	5
-10138260	DRAK2	320	6.49471
-10138260	DYRK1A	260	6.58486
-10138260	DYRK2	1300	5.88602
-10138260	EGFR(T790M)	10000	5
-10138260	EPHA2	10000	5
-10138260	EPHA3	2300	5.63825
-10138260	EPHA5	10000	5
-10138260	EPHA7	1500	5.82388
-10138260	EPHA8	10000	5
-10138260	EPHB1	4300	5.36652
-10138260	EPHB2	10000	5
-10138260	EPHB3	10000	5
-10138260	ERBB2	10000	5
-10138260	ERBB3	10000	5
-10138260	ERBB4	10000	5
-10138260	ERK1	10000	5
-10138260	ERK2	10000	5
-10138260	ERK3	10000	5
-10138260	ERK5	10000	5
-10138260	ERN1	1900	5.72122
-10138260	FAK	1200	5.92078
-10138260	FES	10000	5
-10138260	FGFR1	1900	5.72122
-10138260	FGFR2	790	6.10232
-10138260	FGFR3(G697C)	560	6.25173
-10138260	FGFR4	6500	5.18708
-10138260	FLT1	4.7	8.31876
-10138260	FLT3(R834Q)	44	7.35556
-10138260	FYN	2600	5.58501
-10138260	GAK	44	7.35556
-10138260	GCN2(KinDom2S808G)	470	6.32781
-10138260	GRK4	370	6.43168
-10138260	GSK3B	10000	5
-10138260	HCK	2200	5.65756
-10138260	HIPK2	92	7.03574
-10138260	HPK1	15	7.82102
-10138260	IGF1R	10000	5
-10138260	IKK-alpha	670	6.17386
-10138260	IKK-beta	5300	5.27572
-10138260	INSR	1200	5.92078
-10138260	IRAK1	26	7.58336
-10138260	IRAK3	1900	5.72122
-10138260	IRAK4	82	7.08566
-10138260	ITK	190	6.72102
-10138260	JAK1(JH2domain-pseudokinase)	5900	5.22914
-10138260	JAK2(JH1domain-catalytic)	1600	5.79585
-10138260	JAK3(JH1domain-catalytic)	580	6.2365
-10138260	JNK1	10000	5
-10138260	JNK2	3300	5.48147
-10138260	JNK3	3600	5.44369
-10138260	KIT(V559D-V654A)	340	6.46839
-10138260	LCK	2300	5.63825
-10138260	LIMK1	10000	5
-10138260	LIMK2	10000	5
-10138260	LKB1	360	6.44358
-10138260	LOK	230	6.63808
-10138260	MAP4K3	210	6.67757
-10138260	MAPKAPK2	10000	5
-10138260	MARK1	1500	5.82388
-10138260	MARK2	440	6.35645
-10138260	MARK3	1100	5.95857
-10138260	MARK4	2000	5.69895
-10138260	MEK1	77	7.11295
-10138260	MEK2	120	6.92046
-10138260	MEK4	1400	5.85384
-10138260	MEK6	5500	5.25963
-10138260	MELK	340	6.46839
-10138260	MERTK	66	7.1798
-10138260	MET(Y1235D)	10000	5
-10138260	MKK7	10000	5
-10138260	MKNK1	5100	5.29242
-10138260	MKNK2	5500	5.25963
-10138260	MLK1	2600	5.58501
-10138260	MRCKB	10000	5
-10138260	MST1	130	6.88572
-10138260	MST1R	10000	5
-10138260	MST2	65	7.18642
-10138260	MST3	100	6.99957
-10138260	MST4	330	6.48135
-10138260	MYLK4	32	7.49349
-10138260	NDR1	700	6.15484
-10138260	NEK1	10000	5
-10138260	NEK2	1100	5.95857
-10138260	NEK7	3200	5.49484
-10138260	OSR1	1600	5.79585
-10138260	PAK1	10000	5
-10138260	PAK3	190	6.72102
-10138260	PAK4	1200	5.92078
-10138260	PAK6	10000	5
-10138260	PAK7	1300	5.88602
-10138260	PDGFRA	1.1	8.92082
-10138260	PDPK1	2600	5.58501
-10138260	PHKG2	100	6.99957
-10138260	PIM1	10000	5
-10138260	PIM2	10000	5
-10138260	PKAC-alpha	10000	5
-10138260	PKMYT1	10000	5
-10138260	PKN1	1900	5.72122
-10138260	PKN2	3800	5.4202
-10138260	PLK1	10000	5
-10138260	PLK2	10000	5
-10138260	PLK3	10000	5
-10138260	PLK4	180	6.74449
-10138260	PRKCH	10000	5
-10138260	PRKCI	10000	5
-10138260	PRKCQ	7200	5.14266
-10138260	PRKG1	10000	5
-10138260	PRKR	1300	5.88602
-10138260	PRP4	1300	5.88602
-10138260	PYK2	600	6.22178
-10138260	RAF1	10000	5
-10138260	RET(V804M)	37	7.43063
-10138260	RIPK1	1200	5.92078
-10138260	RIPK2	10000	5
-10138260	ROCK1	1200	5.92078
-10138260	ROCK2	660	6.18039
-10138260	ROS1	10000	5
-10138260	RPS6KA5(KinDom.2-C-terminal)	1500	5.82388
-10138260	RSK2(KinDom.1-N-terminal)	2100	5.67776
-10138260	RSK3(KinDom.2-C-terminal)	9600	5.01772
-10138260	S6K1	150	6.82362
-10138260	SLK	460	6.33715
-10138260	SNRK	1500	5.82388
-10138260	SRC	4900	5.3098
-10138260	SRPK1	4000	5.39793
-10138260	SRPK2	200	6.69875
-10138260	STK16	730	6.13662
-10138260	SYK	10000	5
-10138260	TAK1	100	6.99957
-10138260	TAOK3	310	6.5085
-10138260	TBK1	160	6.79561
-10138260	TGFBR1	10000	5
-10138260	TGFBR2	10000	5
-10138260	TIE2	10000	5
-10138260	TLK2	270	6.56848
-10138260	TNIK	90	7.04528
-10138260	TNK2	4900	5.3098
-10138260	TNNI3K	10000	5
-10138260	TRKB	990	6.00432
-10138260	TRKC	220	6.65738
-10138260	TTK	180	6.74449
-10138260	TYK2(JH2domain-pseudokinase)	5100	5.29242
-10138260	ULK1	82	7.08566
-10138260	ULK2	65	7.18642
-10138260	ULK3	42	7.37572
-10138260	VEGFR2	2.3	8.61979
-10138260	VRK2	10000	5
-10138260	WEE1	3000	5.52286
-10138260	WEE2	10000	5
-10138260	YANK1	10000	5
-10138260	YSK1	360	6.44358
-10138260	ZAK	10000	5
-10138260	ZAP70	10000	5
-10138260	p38-alpha	10000	5
-10138260	p38-beta	10000	5
-10138260	p38-delta	10000	5
-10138260	p38-gamma	10000	5
-10184653	AAK1	10000	5
-10184653	ABL1p	2900	5.53759
-10184653	ABL2	10000	5
-10184653	ACVR1	10000	5
-10184653	ACVR2A	10000	5
-10184653	ACVR2B	10000	5
-10184653	ACVRL1	10000	5
-10184653	AKT1	10000	5
-10184653	AKT2	10000	5
-10184653	ALK	10000	5
-10184653	AMPK-alpha1	10000	5
-10184653	AMPK-alpha2	10000	5
-10184653	ASK1	10000	5
-10184653	AURKA	10000	5
-10184653	AURKB	10000	5
-10184653	AURKC	10000	5
-10184653	AXL	5300	5.27572
-10184653	BIKE	10000	5
-10184653	BMPR1B	10000	5
-10184653	BMPR2	10000	5
-10184653	BMX	10000	5
-10184653	BRAF(V600E)	10000	5
-10184653	BRK	10000	5
-10184653	CAMK1	10000	5
-10184653	CAMK1D	10000	5
-10184653	CAMK1G	10000	5
-10184653	CAMK2A	10000	5
-10184653	CAMK2B	10000	5
-10184653	CAMK2D	10000	5
-10184653	CAMK2G	10000	5
-10184653	CAMK4	10000	5
-10184653	CAMKK1	10000	5
-10184653	CAMKK2	10000	5
-10184653	CASK	10000	5
-10184653	CDC2L5	10000	5
-10184653	CDK2	10000	5
-10184653	CDK4-cyclinD3	10000	5
-10184653	CDK5	10000	5
-10184653	CDK7	10000	5
-10184653	CDK8	10000	5
-10184653	CDK9	10000	5
-10184653	CDKL1	10000	5
-10184653	CDKL2	10000	5
-10184653	CDKL3	10000	5
-10184653	CDKL5	10000	5
-10184653	CHEK1	10000	5
-10184653	CHEK2	10000	5
-10184653	CLK1	10000	5
-10184653	CLK2	10000	5
-10184653	CLK3	10000	5
-10184653	CLK4	10000	5
-10184653	CSF1R	10000	5
-10184653	CSK	10000	5
-10184653	CSNK1A1	10000	5
-10184653	CSNK1D	10000	5
-10184653	CSNK1E	1300	5.88602
-10184653	CSNK1G1	10000	5
-10184653	CSNK1G2	10000	5
-10184653	CSNK1G3	10000	5
-10184653	CSNK2A1	10000	5
-10184653	CSNK2A2	10000	5
-10184653	DAPK1	10000	5
-10184653	DAPK2	10000	5
-10184653	DAPK3	10000	5
-10184653	DCAMKL1	10000	5
-10184653	DDR1	10000	5
-10184653	DDR2	10000	5
-10184653	DLK	10000	5
-10184653	DMPK	10000	5
-10184653	DRAK2	10000	5
-10184653	DYRK1A	970	6.01318
-10184653	DYRK2	1800	5.7447
-10184653	EGFR(T790M)	1.1	8.92082
-10184653	EPHA2	10000	5
-10184653	EPHA3	10000	5
-10184653	EPHA5	10000	5
-10184653	EPHA7	10000	5
-10184653	EPHA8	10000	5
-10184653	EPHB1	10000	5
-10184653	EPHB2	10000	5
-10184653	EPHB3	10000	5
-10184653	ERBB2	5	8.29243
-10184653	ERBB3	4500	5.34678
-10184653	ERBB4	6.3	8.19382
-10184653	ERK1	10000	5
-10184653	ERK2	10000	5
-10184653	ERK3	10000	5
-10184653	ERK5	10000	5
-10184653	ERN1	10000	5
-10184653	FAK	10000	5
-10184653	FES	10000	5
-10184653	FGFR1	10000	5
-10184653	FGFR2	10000	5
-10184653	FGFR3(G697C)	10000	5
-10184653	FGFR4	10000	5
-10184653	FLT1	10000	5
-10184653	FLT3(R834Q)	10000	5
-10184653	FYN	10000	5
-10184653	GAK	79	7.10182
-10184653	GCN2(KinDom2S808G)	10000	5
-10184653	GRK4	10000	5
-10184653	GSK3B	10000	5
-10184653	HCK	2200	5.65756
-10184653	HIPK2	10000	5
-10184653	HPK1	10000	5
-10184653	IGF1R	10000	5
-10184653	IKK-alpha	10000	5
-10184653	IKK-beta	10000	5
-10184653	INSR	10000	5
-10184653	IRAK1	240	6.61961
-10184653	IRAK3	10000	5
-10184653	IRAK4	10000	5
-10184653	ITK	10000	5
-10184653	JAK1(JH2domain-pseudokinase)	10000	5
-10184653	JAK2(JH1domain-catalytic)	10000	5
-10184653	JAK3(JH1domain-catalytic)	10000	5
-10184653	JNK1	10000	5
-10184653	JNK2	2100	5.67776
-10184653	JNK3	2000	5.69895
-10184653	KIT(V559D-V654A)	10000	5
-10184653	LCK	570	6.24405
-10184653	LIMK1	10000	5
-10184653	LIMK2	10000	5
-10184653	LKB1	10000	5
-10184653	LOK	4300	5.36652
-10184653	MAP4K3	10000	5
-10184653	MAPKAPK2	10000	5
-10184653	MARK1	10000	5
-10184653	MARK2	10000	5
-10184653	MARK3	10000	5
-10184653	MARK4	10000	5
-10184653	MEK1	10000	5
-10184653	MEK2	10000	5
-10184653	MEK4	10000	5
-10184653	MEK6	10000	5
-10184653	MELK	10000	5
-10184653	MERTK	10000	5
-10184653	MET(Y1235D)	6000	5.22184
-10184653	MKK7	10000	5
-10184653	MKNK1	1800	5.7447
-10184653	MKNK2	1600	5.79585
-10184653	MLK1	10000	5
-10184653	MRCKB	10000	5
-10184653	MST1	10000	5
-10184653	MST1R	10000	5
-10184653	MST2	10000	5
-10184653	MST3	10000	5
-10184653	MST4	10000	5
-10184653	MYLK4	10000	5
-10184653	NDR1	10000	5
-10184653	NEK1	10000	5
-10184653	NEK2	10000	5
-10184653	NEK7	10000	5
-10184653	OSR1	10000	5
-10184653	PAK1	10000	5
-10184653	PAK3	10000	5
-10184653	PAK4	10000	5
-10184653	PAK6	10000	5
-10184653	PAK7	10000	5
-10184653	PDGFRA	10000	5
-10184653	PDPK1	10000	5
-10184653	PHKG2	470	6.32781
-10184653	PIM1	10000	5
-10184653	PIM2	10000	5
-10184653	PKAC-alpha	10000	5
-10184653	PKMYT1	10000	5
-10184653	PKN1	10000	5
-10184653	PKN2	10000	5
-10184653	PLK1	10000	5
-10184653	PLK2	10000	5
-10184653	PLK3	10000	5
-10184653	PLK4	10000	5
-10184653	PRKCH	10000	5
-10184653	PRKCI	10000	5
-10184653	PRKCQ	10000	5
-10184653	PRKG1	10000	5
-10184653	PRKR	10000	5
-10184653	PRP4	10000	5
-10184653	PYK2	10000	5
-10184653	RAF1	10000	5
-10184653	RET(V804M)	10000	5
-10184653	RIPK1	10000	5
-10184653	RIPK2	2700	5.56862
-10184653	ROCK1	10000	5
-10184653	ROCK2	10000	5
-10184653	ROS1	10000	5
-10184653	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10184653	RSK2(KinDom.1-N-terminal)	10000	5
-10184653	RSK3(KinDom.2-C-terminal)	10000	5
-10184653	S6K1	10000	5
-10184653	SLK	3700	5.43179
-10184653	SNRK	10000	5
-10184653	SRC	2800	5.55283
-10184653	SRPK1	10000	5
-10184653	SRPK2	10000	5
-10184653	STK16	10000	5
-10184653	SYK	10000	5
-10184653	TAK1	10000	5
-10184653	TAOK3	10000	5
-10184653	TBK1	10000	5
-10184653	TGFBR1	10000	5
-10184653	TGFBR2	10000	5
-10184653	TIE2	10000	5
-10184653	TLK2	10000	5
-10184653	TNIK	10000	5
-10184653	TNK2	10000	5
-10184653	TNNI3K	10000	5
-10184653	TRKB	10000	5
-10184653	TRKC	10000	5
-10184653	TTK	10000	5
-10184653	TYK2(JH2domain-pseudokinase)	10000	5
-10184653	ULK1	10000	5
-10184653	ULK2	10000	5
-10184653	ULK3	10000	5
-10184653	VEGFR2	10000	5
-10184653	VRK2	10000	5
-10184653	WEE1	10000	5
-10184653	WEE2	10000	5
-10184653	YANK1	10000	5
-10184653	YSK1	10000	5
-10184653	ZAK	10000	5
-10184653	ZAP70	10000	5
-10184653	p38-alpha	1300	5.88602
-10184653	p38-beta	10000	5
-10184653	p38-delta	10000	5
-10184653	p38-gamma	10000	5
-10427712	AAK1	870	6.06043
-10427712	ABL1p	10000	5
-10427712	ABL2	10000	5
-10427712	ACVR1	10000	5
-10427712	ACVR2A	10000	5
-10427712	ACVR2B	10000	5
-10427712	ACVRL1	10000	5
-10427712	AKT1	10000	5
-10427712	AKT2	10000	5
-10427712	ALK	10000	5
-10427712	AMPK-alpha1	10000	5
-10427712	AMPK-alpha2	10000	5
-10427712	ASK1	10000	5
-10427712	AURKA	10000	5
-10427712	AURKB	10000	5
-10427712	AURKC	10000	5
-10427712	AXL	10000	5
-10427712	BIKE	640	6.19375
-10427712	BMPR1B	10000	5
-10427712	BMPR2	10000	5
-10427712	BMX	10000	5
-10427712	BRAF(V600E)	2100	5.67776
-10427712	BRK	5000	5.30102
-10427712	CAMK1	10000	5
-10427712	CAMK1D	10000	5
-10427712	CAMK1G	10000	5
-10427712	CAMK2A	10000	5
-10427712	CAMK2B	10000	5
-10427712	CAMK2D	10000	5
-10427712	CAMK2G	10000	5
-10427712	CAMK4	10000	5
-10427712	CAMKK1	10000	5
-10427712	CAMKK2	10000	5
-10427712	CASK	10000	5
-10427712	CDC2L5	10000	5
-10427712	CDK2	10000	5
-10427712	CDK4-cyclinD3	10000	5
-10427712	CDK5	10000	5
-10427712	CDK7	10000	5
-10427712	CDK8	10000	5
-10427712	CDK9	10000	5
-10427712	CDKL1	10000	5
-10427712	CDKL2	10000	5
-10427712	CDKL3	10000	5
-10427712	CDKL5	10000	5
-10427712	CHEK1	10000	5
-10427712	CHEK2	10000	5
-10427712	CLK1	140	6.85356
-10427712	CLK2	43	7.36552
-10427712	CLK3	7100	5.14874
-10427712	CLK4	130	6.88572
-10427712	CSF1R	10000	5
-10427712	CSK	10000	5
-10427712	CSNK1A1	830	6.08087
-10427712	CSNK1D	1300	5.88602
-10427712	CSNK1E	1200	5.92078
-10427712	CSNK1G1	5700	5.24412
-10427712	CSNK1G2	2400	5.61977
-10427712	CSNK1G3	8700	5.06048
-10427712	CSNK2A1	2800	5.55283
-10427712	CSNK2A2	1500	5.82388
-10427712	DAPK1	10000	5
-10427712	DAPK2	10000	5
-10427712	DAPK3	10000	5
-10427712	DCAMKL1	10000	5
-10427712	DDR1	10000	5
-10427712	DDR2	10000	5
-10427712	DLK	10000	5
-10427712	DMPK	10000	5
-10427712	DRAK2	10000	5
-10427712	DYRK1A	670	6.17386
-10427712	DYRK2	5600	5.2518
-10427712	EGFR(T790M)	8600	5.0655
-10427712	EPHA2	10000	5
-10427712	EPHA3	10000	5
-10427712	EPHA5	10000	5
-10427712	EPHA7	10000	5
-10427712	EPHA8	10000	5
-10427712	EPHB1	10000	5
-10427712	EPHB2	10000	5
-10427712	EPHB3	10000	5
-10427712	ERBB2	440	6.35645
-10427712	ERBB3	10000	5
-10427712	ERBB4	2100	5.67776
-10427712	ERK1	10000	5
-10427712	ERK2	10000	5
-10427712	ERK3	10000	5
-10427712	ERK5	10000	5
-10427712	ERN1	10000	5
-10427712	FAK	10000	5
-10427712	FES	10000	5
-10427712	FGFR1	10000	5
-10427712	FGFR2	10000	5
-10427712	FGFR3(G697C)	10000	5
-10427712	FGFR4	10000	5
-10427712	FLT1	10000	5
-10427712	FLT3(R834Q)	10000	5
-10427712	FYN	10000	5
-10427712	GAK	1400	5.85384
-10427712	GCN2(KinDom2S808G)	10000	5
-10427712	GRK4	6200	5.2076
-10427712	GSK3B	10000	5
-10427712	HCK	10000	5
-10427712	HIPK2	10000	5
-10427712	HPK1	10000	5
-10427712	IGF1R	10000	5
-10427712	IKK-alpha	10000	5
-10427712	IKK-beta	10000	5
-10427712	INSR	10000	5
-10427712	IRAK1	10000	5
-10427712	IRAK3	10000	5
-10427712	IRAK4	10000	5
-10427712	ITK	10000	5
-10427712	JAK1(JH2domain-pseudokinase)	10000	5
-10427712	JAK2(JH1domain-catalytic)	10000	5
-10427712	JAK3(JH1domain-catalytic)	10000	5
-10427712	JNK1	10000	5
-10427712	JNK2	10000	5
-10427712	JNK3	10000	5
-10427712	KIT(V559D-V654A)	10000	5
-10427712	LCK	3500	5.45592
-10427712	LIMK1	10000	5
-10427712	LIMK2	10000	5
-10427712	LKB1	10000	5
-10427712	LOK	10000	5
-10427712	MAP4K3	10000	5
-10427712	MAPKAPK2	10000	5
-10427712	MARK1	10000	5
-10427712	MARK2	10000	5
-10427712	MARK3	10000	5
-10427712	MARK4	10000	5
-10427712	MEK1	10000	5
-10427712	MEK2	10000	5
-10427712	MEK4	4000	5.39793
-10427712	MEK6	10000	5
-10427712	MELK	10000	5
-10427712	MERTK	10000	5
-10427712	MET(Y1235D)	10000	5
-10427712	MKK7	10000	5
-10427712	MKNK1	880	6.05547
-10427712	MKNK2	720	6.14261
-10427712	MLK1	10000	5
-10427712	MRCKB	10000	5
-10427712	MST1	10000	5
-10427712	MST1R	10000	5
-10427712	MST2	10000	5
-10427712	MST3	10000	5
-10427712	MST4	10000	5
-10427712	MYLK4	10000	5
-10427712	NDR1	10000	5
-10427712	NEK1	3800	5.4202
-10427712	NEK2	10000	5
-10427712	NEK7	10000	5
-10427712	OSR1	2500	5.60204
-10427712	PAK1	10000	5
-10427712	PAK3	10000	5
-10427712	PAK4	10000	5
-10427712	PAK6	10000	5
-10427712	PAK7	10000	5
-10427712	PDGFRA	10000	5
-10427712	PDPK1	10000	5
-10427712	PHKG2	10000	5
-10427712	PIM1	10000	5
-10427712	PIM2	10000	5
-10427712	PKAC-alpha	10000	5
-10427712	PKMYT1	10000	5
-10427712	PKN1	10000	5
-10427712	PKN2	10000	5
-10427712	PLK1	10000	5
-10427712	PLK2	10000	5
-10427712	PLK3	10000	5
-10427712	PLK4	10000	5
-10427712	PRKCH	10000	5
-10427712	PRKCI	10000	5
-10427712	PRKCQ	10000	5
-10427712	PRKG1	10000	5
-10427712	PRKR	10000	5
-10427712	PRP4	10000	5
-10427712	PYK2	10000	5
-10427712	RAF1	10000	5
-10427712	RET(V804M)	10000	5
-10427712	RIPK1	10000	5
-10427712	RIPK2	500	6.30094
-10427712	ROCK1	10000	5
-10427712	ROCK2	10000	5
-10427712	ROS1	10000	5
-10427712	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10427712	RSK2(KinDom.1-N-terminal)	10000	5
-10427712	RSK3(KinDom.2-C-terminal)	10000	5
-10427712	S6K1	10000	5
-10427712	SLK	10000	5
-10427712	SNRK	10000	5
-10427712	SRC	10000	5
-10427712	SRPK1	5200	5.28399
-10427712	SRPK2	10000	5
-10427712	STK16	540	6.26753
-10427712	SYK	10000	5
-10427712	TAK1	2300	5.63825
-10427712	TAOK3	2400	5.61977
-10427712	TBK1	10000	5
-10427712	TGFBR1	10000	5
-10427712	TGFBR2	10000	5
-10427712	TIE2	10000	5
-10427712	TLK2	10000	5
-10427712	TNIK	10000	5
-10427712	TNK2	10000	5
-10427712	TNNI3K	1400	5.85384
-10427712	TRKB	10000	5
-10427712	TRKC	10000	5
-10427712	TTK	7700	5.1135
-10427712	TYK2(JH2domain-pseudokinase)	10000	5
-10427712	ULK1	10000	5
-10427712	ULK2	10000	5
-10427712	ULK3	10000	5
-10427712	VEGFR2	10000	5
-10427712	VRK2	10000	5
-10427712	WEE1	10000	5
-10427712	WEE2	10000	5
-10427712	YANK1	10000	5
-10427712	YSK1	10000	5
-10427712	ZAK	10000	5
-10427712	ZAP70	10000	5
-10427712	p38-alpha	10000	5
-10427712	p38-beta	10000	5
-10427712	p38-delta	10000	5
-10427712	p38-gamma	10000	5
-10461815	AAK1	320	6.49471
-10461815	ABL1p	10000	5
-10461815	ABL2	6900	5.16114
-10461815	ACVR1	10000	5
-10461815	ACVR2A	10000	5
-10461815	ACVR2B	10000	5
-10461815	ACVRL1	10000	5
-10461815	AKT1	10000	5
-10461815	AKT2	10000	5
-10461815	ALK	2700	5.56862
-10461815	AMPK-alpha1	310	6.5085
-10461815	AMPK-alpha2	770	6.11345
-10461815	ASK1	10000	5
-10461815	AURKA	10000	5
-10461815	AURKB	2000	5.69895
-10461815	AURKC	300	6.52273
-10461815	AXL	110	6.95821
-10461815	BIKE	47	7.32698
-10461815	BMPR1B	10000	5
-10461815	BMPR2	6200	5.2076
-10461815	BMX	10000	5
-10461815	BRAF(V600E)	10000	5
-10461815	BRK	10000	5
-10461815	CAMK1	2100	5.67776
-10461815	CAMK1D	1500	5.82388
-10461815	CAMK1G	10000	5
-10461815	CAMK2A	3400	5.46851
-10461815	CAMK2B	10000	5
-10461815	CAMK2D	2900	5.53759
-10461815	CAMK2G	2000	5.69895
-10461815	CAMK4	10000	5
-10461815	CAMKK1	64	7.19314
-10461815	CAMKK2	73	7.13608
-10461815	CASK	1700	5.76953
-10461815	CDC2L5	10000	5
-10461815	CDK2	10000	5
-10461815	CDK4-cyclinD3	2500	5.60204
-10461815	CDK5	10000	5
-10461815	CDK7	130	6.88572
-10461815	CDK8	10000	5
-10461815	CDK9	1800	5.7447
-10461815	CDKL1	10000	5
-10461815	CDKL2	2400	5.61977
-10461815	CDKL3	10000	5
-10461815	CDKL5	10000	5
-10461815	CHEK1	10000	5
-10461815	CHEK2	10000	5
-10461815	CLK1	730	6.13662
-10461815	CLK2	410	6.38711
-10461815	CLK3	3600	5.44369
-10461815	CLK4	10000	5
-10461815	CSF1R	700	6.15484
-10461815	CSK	10000	5
-10461815	CSNK1A1	10000	5
-10461815	CSNK1D	4200	5.37674
-10461815	CSNK1E	860	6.06545
-10461815	CSNK1G1	10000	5
-10461815	CSNK1G2	10000	5
-10461815	CSNK1G3	10000	5
-10461815	CSNK2A1	10000	5
-10461815	CSNK2A2	5600	5.2518
-10461815	DAPK1	10000	5
-10461815	DAPK2	10000	5
-10461815	DAPK3	10000	5
-10461815	DCAMKL1	1400	5.85384
-10461815	DDR1	70	7.15428
-10461815	DDR2	7600	5.11918
-10461815	DLK	670	6.17386
-10461815	DMPK	10000	5
-10461815	DRAK2	3500	5.45592
-10461815	DYRK1A	10000	5
-10461815	DYRK2	10000	5
-10461815	EGFR(T790M)	10000	5
-10461815	EPHA2	10000	5
-10461815	EPHA3	10000	5
-10461815	EPHA5	10000	5
-10461815	EPHA7	10000	5
-10461815	EPHA8	3900	5.40892
-10461815	EPHB1	10000	5
-10461815	EPHB2	10000	5
-10461815	EPHB3	10000	5
-10461815	ERBB2	10000	5
-10461815	ERBB3	10000	5
-10461815	ERBB4	10000	5
-10461815	ERK1	10000	5
-10461815	ERK2	10000	5
-10461815	ERK3	10000	5
-10461815	ERK5	1700	5.76953
-10461815	ERN1	10000	5
-10461815	FAK	1900	5.72122
-10461815	FES	10000	5
-10461815	FGFR1	10000	5
-10461815	FGFR2	5200	5.28399
-10461815	FGFR3(G697C)	10000	5
-10461815	FGFR4	10000	5
-10461815	FLT1	10000	5
-10461815	FLT3(R834Q)	4600	5.33723
-10461815	FYN	10000	5
-10461815	GAK	1300	5.88602
-10461815	GCN2(KinDom2S808G)	3400	5.46851
-10461815	GRK4	420	6.37665
-10461815	GSK3B	10000	5
-10461815	HCK	10000	5
-10461815	HIPK2	120	6.92046
-10461815	HPK1	150	6.82362
-10461815	IGF1R	10000	5
-10461815	IKK-alpha	10000	5
-10461815	IKK-beta	10000	5
-10461815	INSR	2300	5.63825
-10461815	IRAK1	1600	5.79585
-10461815	IRAK3	610	6.2146
-10461815	IRAK4	2500	5.60204
-10461815	ITK	10000	5
-10461815	JAK1(JH2domain-pseudokinase)	10000	5
-10461815	JAK2(JH1domain-catalytic)	430	6.36643
-10461815	JAK3(JH1domain-catalytic)	470	6.32781
-10461815	JNK1	10000	5
-10461815	JNK2	10000	5
-10461815	JNK3	10000	5
-10461815	KIT(V559D-V654A)	10000	5
-10461815	LCK	320	6.49471
-10461815	LIMK1	10000	5
-10461815	LIMK2	10000	5
-10461815	LKB1	2600	5.58501
-10461815	LOK	290	6.53745
-10461815	MAP4K3	490	6.30972
-10461815	MAPKAPK2	10000	5
-10461815	MARK1	10000	5
-10461815	MARK2	3600	5.44369
-10461815	MARK3	10000	5
-10461815	MARK4	10000	5
-10461815	MEK1	1100	5.95857
-10461815	MEK2	980	6.00873
-10461815	MEK4	10000	5
-10461815	MEK6	10000	5
-10461815	MELK	10000	5
-10461815	MERTK	1300	5.88602
-10461815	MET(Y1235D)	0.83	9.03152
-10461815	MKK7	10000	5
-10461815	MKNK1	10000	5
-10461815	MKNK2	10000	5
-10461815	MLK1	10000	5
-10461815	MRCKB	10000	5
-10461815	MST1	10000	5
-10461815	MST1R	2000	5.69895
-10461815	MST2	1900	5.72122
-10461815	MST3	10000	5
-10461815	MST4	3800	5.4202
-10461815	MYLK4	10000	5
-10461815	NDR1	10000	5
-10461815	NEK1	10000	5
-10461815	NEK2	600	6.22178
-10461815	NEK7	10000	5
-10461815	OSR1	10000	5
-10461815	PAK1	2900	5.53759
-10461815	PAK3	1100	5.95857
-10461815	PAK4	10000	5
-10461815	PAK6	10000	5
-10461815	PAK7	2600	5.58501
-10461815	PDGFRA	2000	5.69895
-10461815	PDPK1	10000	5
-10461815	PHKG2	2400	5.61977
-10461815	PIM1	10000	5
-10461815	PIM2	10000	5
-10461815	PKAC-alpha	10000	5
-10461815	PKMYT1	10000	5
-10461815	PKN1	10000	5
-10461815	PKN2	10000	5
-10461815	PLK1	10000	5
-10461815	PLK2	8300	5.08092
-10461815	PLK3	10000	5
-10461815	PLK4	410	6.38711
-10461815	PRKCH	10000	5
-10461815	PRKCI	10000	5
-10461815	PRKCQ	10000	5
-10461815	PRKG1	10000	5
-10461815	PRKR	10000	5
-10461815	PRP4	2600	5.58501
-10461815	PYK2	910	6.04091
-10461815	RAF1	10000	5
-10461815	RET(V804M)	690	6.16109
-10461815	RIPK1	1500	5.82388
-10461815	RIPK2	10000	5
-10461815	ROCK1	10000	5
-10461815	ROCK2	8700	5.06048
-10461815	ROS1	3000	5.52286
-10461815	RPS6KA5(KinDom.2-C-terminal)	10000	5
-10461815	RSK2(KinDom.1-N-terminal)	9900	5.00436
-10461815	RSK3(KinDom.2-C-terminal)	10000	5
-10461815	S6K1	4100	5.38721
-10461815	SLK	350	6.45581
-10461815	SNRK	10000	5
-10461815	SRC	10000	5
-10461815	SRPK1	41	7.38616
-10461815	SRPK2	500	6.30094
-10461815	STK16	4800	5.31875
-10461815	SYK	10000	5
-10461815	TAK1	5300	5.27572
-10461815	TAOK3	43	7.36552
-10461815	TBK1	970	6.01318
-10461815	TGFBR1	10000	5
-10461815	TGFBR2	10000	5
-10461815	TIE2	6700	5.17392
-10461815	TLK2	10000	5
-10461815	TNIK	310	6.5085
-10461815	TNK2	10000	5
-10461815	TNNI3K	10000	5
-10461815	TRKB	800	6.09686
-10461815	TRKC	930	6.03147
-10461815	TTK	10000	5
-10461815	TYK2(JH2domain-pseudokinase)	10000	5
-10461815	ULK1	2000	5.69895
-10461815	ULK2	1500	5.82388
-10461815	ULK3	10000	5
-10461815	VEGFR2	10000	5
-10461815	VRK2	10000	5
-10461815	WEE1	10000	5
-10461815	WEE2	10000	5
-10461815	YANK1	10000	5
-10461815	YSK1	10000	5
-10461815	ZAK	10000	5
-10461815	ZAP70	10000	5
-10461815	p38-alpha	10000	5
-10461815	p38-beta	10000	5
-10461815	p38-delta	10000	5
-10461815	p38-gamma	10000	5
-11234052	AAK1	10000	5
-11234052	ABL1p	10000	5
-11234052	ABL2	1800	5.7447
-11234052	ACVR1	10000	5
-11234052	ACVR2A	10000	5
-11234052	ACVR2B	10000	5
-11234052	ACVRL1	10000	5
-11234052	AKT1	10000	5
-11234052	AKT2	10000	5
-11234052	ALK	10000	5
-11234052	AMPK-alpha1	10000	5
-11234052	AMPK-alpha2	10000	5
-11234052	ASK1	10000	5
-11234052	AURKA	10000	5
-11234052	AURKB	10000	5
-11234052	AURKC	10000	5
-11234052	AXL	10000	5
-11234052	BIKE	10000	5
-11234052	BMPR1B	10000	5
-11234052	BMPR2	10000	5
-11234052	BMX	10000	5
-11234052	BRAF(V600E)	10000	5
-11234052	BRK	10000	5
-11234052	CAMK1	10000	5
-11234052	CAMK1D	10000	5
-11234052	CAMK1G	10000	5
-11234052	CAMK2A	10000	5
-11234052	CAMK2B	10000	5
-11234052	CAMK2D	10000	5
-11234052	CAMK2G	10000	5
-11234052	CAMK4	10000	5
-11234052	CAMKK1	10000	5
-11234052	CAMKK2	10000	5
-11234052	CASK	10000	5
-11234052	CDC2L5	10000	5
-11234052	CDK2	10000	5
-11234052	CDK4-cyclinD3	10000	5
-11234052	CDK5	10000	5
-11234052	CDK7	10000	5
-11234052	CDK8	10000	5
-11234052	CDK9	10000	5
-11234052	CDKL1	10000	5
-11234052	CDKL2	10000	5
-11234052	CDKL3	10000	5
-11234052	CDKL5	10000	5
-11234052	CHEK1	10000	5
-11234052	CHEK2	10000	5
-11234052	CLK1	10000	5
-11234052	CLK2	10000	5
-11234052	CLK3	10000	5
-11234052	CLK4	10000	5
-11234052	CSF1R	1900	5.72122
-11234052	CSK	10000	5
-11234052	CSNK1A1	10000	5
-11234052	CSNK1D	10000	5
-11234052	CSNK1E	10000	5
-11234052	CSNK1G1	10000	5
-11234052	CSNK1G2	10000	5
-11234052	CSNK1G3	10000	5
-11234052	CSNK2A1	10000	5
-11234052	CSNK2A2	10000	5
-11234052	DAPK1	10000	5
-11234052	DAPK2	10000	5
-11234052	DAPK3	10000	5
-11234052	DCAMKL1	10000	5
-11234052	DDR1	160	6.79561
-11234052	DDR2	10000	5
-11234052	DLK	10000	5
-11234052	DMPK	10000	5
-11234052	DRAK2	10000	5
-11234052	DYRK1A	10000	5
-11234052	DYRK2	10000	5
-11234052	EGFR(T790M)	10000	5
-11234052	EPHA2	10000	5
-11234052	EPHA3	10000	5
-11234052	EPHA5	10000	5
-11234052	EPHA7	1700	5.76953
-11234052	EPHA8	10000	5
-11234052	EPHB1	10000	5
-11234052	EPHB2	10000	5
-11234052	EPHB3	10000	5
-11234052	ERBB2	10000	5
-11234052	ERBB3	10000	5
-11234052	ERBB4	10000	5
-11234052	ERK1	10000	5
-11234052	ERK2	10000	5
-11234052	ERK3	10000	5
-11234052	ERK5	10000	5
-11234052	ERN1	10000	5
-11234052	FAK	10000	5
-11234052	FES	10000	5
-11234052	FGFR1	99	7.00393
-11234052	FGFR2	110	6.95821
-11234052	FGFR3(G697C)	160	6.79561
-11234052	FGFR4	600	6.22178
-11234052	FLT1	10	7.99568
-11234052	FLT3(R834Q)	10000	5
-11234052	FYN	10000	5
-11234052	GAK	10000	5
-11234052	GCN2(KinDom2S808G)	10000	5
-11234052	GRK4	10000	5
-11234052	GSK3B	10000	5
-11234052	HCK	2700	5.56862
-11234052	HIPK2	10000	5
-11234052	HPK1	10000	5
-11234052	IGF1R	10000	5
-11234052	IKK-alpha	10000	5
-11234052	IKK-beta	10000	5
-11234052	INSR	10000	5
-11234052	IRAK1	10000	5
-11234052	IRAK3	10000	5
-11234052	IRAK4	10000	5
-11234052	ITK	10000	5
-11234052	JAK1(JH2domain-pseudokinase)	10000	5
-11234052	JAK2(JH1domain-catalytic)	10000	5
-11234052	JAK3(JH1domain-catalytic)	10000	5
-11234052	JNK1	10000	5
-11234052	JNK2	10000	5
-11234052	JNK3	10000	5
-11234052	KIT(V559D-V654A)	10000	5
-11234052	LCK	1100	5.95857
-11234052	LIMK1	10000	5
-11234052	LIMK2	10000	5
-11234052	LKB1	10000	5
-11234052	LOK	220	6.65738
-11234052	MAP4K3	10000	5
-11234052	MAPKAPK2	10000	5
-11234052	MARK1	10000	5
-11234052	MARK2	10000	5
-11234052	MARK3	10000	5
-11234052	MARK4	10000	5
-11234052	MEK1	10000	5
-11234052	MEK2	10000	5
-11234052	MEK4	10000	5
-11234052	MEK6	10000	5
-11234052	MELK	10000	5
-11234052	MERTK	10000	5
-11234052	MET(Y1235D)	10000	5
-11234052	MKK7	10000	5
-11234052	MKNK1	10000	5
-11234052	MKNK2	10000	5
-11234052	MLK1	10000	5
-11234052	MRCKB	10000	5
-11234052	MST1	10000	5
-11234052	MST1R	10000	5
-11234052	MST2	10000	5
-11234052	MST3	10000	5
-11234052	MST4	10000	5
-11234052	MYLK4	10000	5
-11234052	NDR1	10000	5
-11234052	NEK1	10000	5
-11234052	NEK2	10000	5
-11234052	NEK7	10000	5
-11234052	OSR1	10000	5
-11234052	PAK1	10000	5
-11234052	PAK3	10000	5
-11234052	PAK4	10000	5
-11234052	PAK6	10000	5
-11234052	PAK7	10000	5
-11234052	PDGFRA	11	7.95468
-11234052	PDPK1	10000	5
-11234052	PHKG2	10000	5
-11234052	PIM1	10000	5
-11234052	PIM2	10000	5
-11234052	PKAC-alpha	10000	5
-11234052	PKMYT1	10000	5
-11234052	PKN1	10000	5
-11234052	PKN2	10000	5
-11234052	PLK1	10000	5
-11234052	PLK2	10000	5
-11234052	PLK3	10000	5
-11234052	PLK4	10000	5
-11234052	PRKCH	10000	5
-11234052	PRKCI	10000	5
-11234052	PRKCQ	10000	5
-11234052	PRKG1	10000	5
-11234052	PRKR	10000	5
-11234052	PRP4	10000	5
-11234052	PYK2	10000	5
-11234052	RAF1	10000	5
-11234052	RET(V804M)	10000	5
-11234052	RIPK1	10000	5
-11234052	RIPK2	2900	5.53759
-11234052	ROCK1	10000	5
-11234052	ROCK2	10000	5
-11234052	ROS1	10000	5
-11234052	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11234052	RSK2(KinDom.1-N-terminal)	10000	5
-11234052	RSK3(KinDom.2-C-terminal)	10000	5
-11234052	S6K1	10000	5
-11234052	SLK	170	6.7693
-11234052	SNRK	10000	5
-11234052	SRC	1600	5.79585
-11234052	SRPK1	10000	5
-11234052	SRPK2	10000	5
-11234052	STK16	10000	5
-11234052	SYK	10000	5
-11234052	TAK1	10000	5
-11234052	TAOK3	10000	5
-11234052	TBK1	10000	5
-11234052	TGFBR1	10000	5
-11234052	TGFBR2	10000	5
-11234052	TIE2	440	6.35645
-11234052	TLK2	10000	5
-11234052	TNIK	160	6.79561
-11234052	TNK2	10000	5
-11234052	TNNI3K	10000	5
-11234052	TRKB	10000	5
-11234052	TRKC	10000	5
-11234052	TTK	10000	5
-11234052	TYK2(JH2domain-pseudokinase)	10000	5
-11234052	ULK1	10000	5
-11234052	ULK2	10000	5
-11234052	ULK3	10000	5
-11234052	VEGFR2	5	8.29243
-11234052	VRK2	10000	5
-11234052	WEE1	10000	5
-11234052	WEE2	10000	5
-11234052	YANK1	10000	5
-11234052	YSK1	10000	5
-11234052	ZAK	10000	5
-11234052	ZAP70	10000	5
-11234052	p38-alpha	10000	5
-11234052	p38-beta	10000	5
-11234052	p38-delta	10000	5
-11234052	p38-gamma	10000	5
-11314340	AAK1	43	7.36552
-11314340	ABL1p	10000	5
-11314340	ABL2	10000	5
-11314340	ACVR1	10000	5
-11314340	ACVR2A	10000	5
-11314340	ACVR2B	10000	5
-11314340	ACVRL1	10000	5
-11314340	AKT1	76	7.11862
-11314340	AKT2	2900	5.53759
-11314340	ALK	10000	5
-11314340	AMPK-alpha1	10000	5
-11314340	AMPK-alpha2	10000	5
-11314340	ASK1	10000	5
-11314340	AURKA	10000	5
-11314340	AURKB	10000	5
-11314340	AURKC	8400	5.07572
-11314340	AXL	10000	5
-11314340	BIKE	120	6.92046
-11314340	BMPR1B	10000	5
-11314340	BMPR2	10000	5
-11314340	BMX	10000	5
-11314340	BRAF(V600E)	10000	5
-11314340	BRK	10000	5
-11314340	CAMK1	10000	5
-11314340	CAMK1D	2400	5.61977
-11314340	CAMK1G	10000	5
-11314340	CAMK2A	320	6.49471
-11314340	CAMK2B	970	6.01318
-11314340	CAMK2D	270	6.56848
-11314340	CAMK2G	890	6.05056
-11314340	CAMK4	710	6.14868
-11314340	CAMKK1	810	6.09146
-11314340	CAMKK2	740	6.13071
-11314340	CASK	10000	5
-11314340	CDC2L5	3100	5.50862
-11314340	CDK2	10000	5
-11314340	CDK4-cyclinD3	10000	5
-11314340	CDK5	10000	5
-11314340	CDK7	70	7.15428
-11314340	CDK8	3500	5.45592
-11314340	CDK9	180	6.74449
-11314340	CDKL1	10000	5
-11314340	CDKL2	700	6.15484
-11314340	CDKL3	1100	5.95857
-11314340	CDKL5	200	6.69875
-11314340	CHEK1	10000	5
-11314340	CHEK2	9800	5.00877
-11314340	CLK1	1.4	8.82391
-11314340	CLK2	0.51	9.21467
-11314340	CLK3	160	6.79561
-11314340	CLK4	0.53	9.20066
-11314340	CSF1R	10000	5
-11314340	CSK	10000	5
-11314340	CSNK1A1	2100	5.67776
-11314340	CSNK1D	210	6.67757
-11314340	CSNK1E	120	6.92046
-11314340	CSNK1G1	530	6.27564
-11314340	CSNK1G2	380	6.4201
-11314340	CSNK1G3	910	6.04091
-11314340	CSNK2A1	5500	5.25963
-11314340	CSNK2A2	3800	5.4202
-11314340	DAPK1	1600	5.79585
-11314340	DAPK2	2500	5.60204
-11314340	DAPK3	1200	5.92078
-11314340	DCAMKL1	10000	5
-11314340	DDR1	10000	5
-11314340	DDR2	10000	5
-11314340	DLK	10000	5
-11314340	DMPK	92	7.03574
-11314340	DRAK2	5200	5.28399
-11314340	DYRK1A	2.1	8.65758
-11314340	DYRK2	63	7.19997
-11314340	EGFR(T790M)	10000	5
-11314340	EPHA2	10000	5
-11314340	EPHA3	10000	5
-11314340	EPHA5	10000	5
-11314340	EPHA7	10000	5
-11314340	EPHA8	10000	5
-11314340	EPHB1	10000	5
-11314340	EPHB2	10000	5
-11314340	EPHB3	10000	5
-11314340	ERBB2	10000	5
-11314340	ERBB3	10000	5
-11314340	ERBB4	10000	5
-11314340	ERK1	10000	5
-11314340	ERK2	10000	5
-11314340	ERK3	10000	5
-11314340	ERK5	10000	5
-11314340	ERN1	10000	5
-11314340	FAK	10000	5
-11314340	FES	10000	5
-11314340	FGFR1	10000	5
-11314340	FGFR2	10000	5
-11314340	FGFR3(G697C)	10000	5
-11314340	FGFR4	10000	5
-11314340	FLT1	10000	5
-11314340	FLT3(R834Q)	1800	5.7447
-11314340	FYN	10000	5
-11314340	GAK	180	6.74449
-11314340	GCN2(KinDom2S808G)	10000	5
-11314340	GRK4	1400	5.85384
-11314340	GSK3B	350	6.45581
-11314340	HCK	10000	5
-11314340	HIPK2	220	6.65738
-11314340	HPK1	10000	5
-11314340	IGF1R	10000	5
-11314340	IKK-alpha	10000	5
-11314340	IKK-beta	10000	5
-11314340	INSR	10000	5
-11314340	IRAK1	3100	5.50862
-11314340	IRAK3	10000	5
-11314340	IRAK4	2500	5.60204
-11314340	ITK	10000	5
-11314340	JAK1(JH2domain-pseudokinase)	10000	5
-11314340	JAK2(JH1domain-catalytic)	10000	5
-11314340	JAK3(JH1domain-catalytic)	1500	5.82388
-11314340	JNK1	10000	5
-11314340	JNK2	10000	5
-11314340	JNK3	10000	5
-11314340	KIT(V559D-V654A)	10000	5
-11314340	LCK	10000	5
-11314340	LIMK1	10000	5
-11314340	LIMK2	10000	5
-11314340	LKB1	10000	5
-11314340	LOK	10000	5
-11314340	MAP4K3	10000	5
-11314340	MAPKAPK2	10000	5
-11314340	MARK1	10000	5
-11314340	MARK2	10000	5
-11314340	MARK3	10000	5
-11314340	MARK4	10000	5
-11314340	MEK1	10000	5
-11314340	MEK2	10000	5
-11314340	MEK4	10000	5
-11314340	MEK6	10000	5
-11314340	MELK	590	6.22907
-11314340	MERTK	10000	5
-11314340	MET(Y1235D)	10000	5
-11314340	MKK7	10000	5
-11314340	MKNK1	10000	5
-11314340	MKNK2	3400	5.46851
-11314340	MLK1	10000	5
-11314340	MRCKB	95	7.02182
-11314340	MST1	10000	5
-11314340	MST1R	10000	5
-11314340	MST2	5400	5.2676
-11314340	MST3	10000	5
-11314340	MST4	10000	5
-11314340	MYLK4	1500	5.82388
-11314340	NDR1	10000	5
-11314340	NEK1	10000	5
-11314340	NEK2	10000	5
-11314340	NEK7	10000	5
-11314340	OSR1	10000	5
-11314340	PAK1	1500	5.82388
-11314340	PAK3	10000	5
-11314340	PAK4	980	6.00873
-11314340	PAK6	760	6.11913
-11314340	PAK7	670	6.17386
-11314340	PDGFRA	10000	5
-11314340	PDPK1	10000	5
-11314340	PHKG2	2600	5.58501
-11314340	PIM1	180	6.74449
-11314340	PIM2	220	6.65738
-11314340	PKAC-alpha	56	7.25104
-11314340	PKMYT1	10000	5
-11314340	PKN1	210	6.67757
-11314340	PKN2	590	6.22907
-11314340	PLK1	10000	5
-11314340	PLK2	10000	5
-11314340	PLK3	10000	5
-11314340	PLK4	10000	5
-11314340	PRKCH	9.5	8.01773
-11314340	PRKCI	10000	5
-11314340	PRKCQ	12	7.91721
-11314340	PRKG1	270	6.56848
-11314340	PRKR	2800	5.55283
-11314340	PRP4	4600	5.33723
-11314340	PYK2	10000	5
-11314340	RAF1	10000	5
-11314340	RET(V804M)	10000	5
-11314340	RIPK1	10000	5
-11314340	RIPK2	10000	5
-11314340	ROCK1	37	7.43063
-11314340	ROCK2	10000	5
-11314340	ROS1	10000	5
-11314340	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11314340	RSK2(KinDom.1-N-terminal)	10000	5
-11314340	RSK3(KinDom.2-C-terminal)	10000	5
-11314340	S6K1	3600	5.44369
-11314340	SLK	10000	5
-11314340	SNRK	10000	5
-11314340	SRC	10000	5
-11314340	SRPK1	550	6.25956
-11314340	SRPK2	1100	5.95857
-11314340	STK16	10000	5
-11314340	SYK	10000	5
-11314340	TAK1	640	6.19375
-11314340	TAOK3	1100	5.95857
-11314340	TBK1	10000	5
-11314340	TGFBR1	10000	5
-11314340	TGFBR2	10000	5
-11314340	TIE2	10000	5
-11314340	TLK2	10000	5
-11314340	TNIK	140	6.85356
-11314340	TNK2	10000	5
-11314340	TNNI3K	10000	5
-11314340	TRKB	10000	5
-11314340	TRKC	10000	5
-11314340	TTK	10000	5
-11314340	TYK2(JH2domain-pseudokinase)	10000	5
-11314340	ULK1	8000	5.0969
-11314340	ULK2	6000	5.22184
-11314340	ULK3	10000	5
-11314340	VEGFR2	10000	5
-11314340	VRK2	4000	5.39793
-11314340	WEE1	10000	5
-11314340	WEE2	10000	5
-11314340	YANK1	10000	5
-11314340	YSK1	10000	5
-11314340	ZAK	10000	5
-11314340	ZAP70	10000	5
-11314340	p38-alpha	10000	5
-11314340	p38-beta	10000	5
-11314340	p38-delta	10000	5
-11314340	p38-gamma	10000	5
-11338033	AAK1	10000	5
-11338033	ABL1p	10000	5
-11338033	ABL2	10000	5
-11338033	ACVR1	10000	5
-11338033	ACVR2A	10000	5
-11338033	ACVR2B	10000	5
-11338033	ACVRL1	10000	5
-11338033	AKT1	10000	5
-11338033	AKT2	10000	5
-11338033	ALK	10000	5
-11338033	AMPK-alpha1	10000	5
-11338033	AMPK-alpha2	10000	5
-11338033	ASK1	10000	5
-11338033	AURKA	10000	5
-11338033	AURKB	10000	5
-11338033	AURKC	10000	5
-11338033	AXL	10000	5
-11338033	BIKE	10000	5
-11338033	BMPR1B	10000	5
-11338033	BMPR2	10000	5
-11338033	BMX	10000	5
-11338033	BRAF(V600E)	10000	5
-11338033	BRK	10000	5
-11338033	CAMK1	10000	5
-11338033	CAMK1D	10000	5
-11338033	CAMK1G	10000	5
-11338033	CAMK2A	10000	5
-11338033	CAMK2B	10000	5
-11338033	CAMK2D	10000	5
-11338033	CAMK2G	10000	5
-11338033	CAMK4	10000	5
-11338033	CAMKK1	10000	5
-11338033	CAMKK2	2400	5.61977
-11338033	CASK	24	7.61798
-11338033	CDC2L5	3.2	8.48149
-11338033	CDK2	30	7.52143
-11338033	CDK4-cyclinD3	20	7.6968
-11338033	CDK5	700	6.15484
-11338033	CDK7	2.8	8.5376
-11338033	CDK8	10000	5
-11338033	CDK9	5.8	8.22915
-11338033	CDKL1	10000	5
-11338033	CDKL2	1000	5.99996
-11338033	CDKL3	10000	5
-11338033	CDKL5	2.6	8.56864
-11338033	CHEK1	10000	5
-11338033	CHEK2	10000	5
-11338033	CLK1	990	6.00432
-11338033	CLK2	1700	5.76953
-11338033	CLK3	370	6.43168
-11338033	CLK4	7000	5.1549
-11338033	CSF1R	10000	5
-11338033	CSK	10000	5
-11338033	CSNK1A1	10000	5
-11338033	CSNK1D	10000	5
-11338033	CSNK1E	10000	5
-11338033	CSNK1G1	10000	5
-11338033	CSNK1G2	10000	5
-11338033	CSNK1G3	10000	5
-11338033	CSNK2A1	10000	5
-11338033	CSNK2A2	10000	5
-11338033	DAPK1	10000	5
-11338033	DAPK2	10000	5
-11338033	DAPK3	10000	5
-11338033	DCAMKL1	10000	5
-11338033	DDR1	10000	5
-11338033	DDR2	10000	5
-11338033	DLK	10000	5
-11338033	DMPK	1100	5.95857
-11338033	DRAK2	10000	5
-11338033	DYRK1A	120	6.92046
-11338033	DYRK2	5400	5.2676
-11338033	EGFR(T790M)	10000	5
-11338033	EPHA2	10000	5
-11338033	EPHA3	10000	5
-11338033	EPHA5	10000	5
-11338033	EPHA7	10000	5
-11338033	EPHA8	10000	5
-11338033	EPHB1	10000	5
-11338033	EPHB2	10000	5
-11338033	EPHB3	10000	5
-11338033	ERBB2	10000	5
-11338033	ERBB3	10000	5
-11338033	ERBB4	10000	5
-11338033	ERK1	10000	5
-11338033	ERK2	10000	5
-11338033	ERK3	10000	5
-11338033	ERK5	42	7.37572
-11338033	ERN1	10000	5
-11338033	FAK	10000	5
-11338033	FES	10000	5
-11338033	FGFR1	10000	5
-11338033	FGFR2	10000	5
-11338033	FGFR3(G697C)	10000	5
-11338033	FGFR4	10000	5
-11338033	FLT1	10000	5
-11338033	FLT3(R834Q)	10000	5
-11338033	FYN	10000	5
-11338033	GAK	10000	5
-11338033	GCN2(KinDom2S808G)	10000	5
-11338033	GRK4	10000	5
-11338033	GSK3B	11	7.95468
-11338033	HCK	10000	5
-11338033	HIPK2	10000	5
-11338033	HPK1	10000	5
-11338033	IGF1R	10000	5
-11338033	IKK-alpha	10000	5
-11338033	IKK-beta	10000	5
-11338033	INSR	10000	5
-11338033	IRAK1	10000	5
-11338033	IRAK3	10000	5
-11338033	IRAK4	10000	5
-11338033	ITK	10000	5
-11338033	JAK1(JH2domain-pseudokinase)	10000	5
-11338033	JAK2(JH1domain-catalytic)	10000	5
-11338033	JAK3(JH1domain-catalytic)	10000	5
-11338033	JNK1	10000	5
-11338033	JNK2	10000	5
-11338033	JNK3	10000	5
-11338033	KIT(V559D-V654A)	10000	5
-11338033	LCK	10000	5
-11338033	LIMK1	10000	5
-11338033	LIMK2	10000	5
-11338033	LKB1	10000	5
-11338033	LOK	10000	5
-11338033	MAP4K3	10000	5
-11338033	MAPKAPK2	10000	5
-11338033	MARK1	10000	5
-11338033	MARK2	10000	5
-11338033	MARK3	10000	5
-11338033	MARK4	10000	5
-11338033	MEK1	10000	5
-11338033	MEK2	10000	5
-11338033	MEK4	10000	5
-11338033	MEK6	10000	5
-11338033	MELK	10000	5
-11338033	MERTK	10000	5
-11338033	MET(Y1235D)	10000	5
-11338033	MKK7	10000	5
-11338033	MKNK1	10000	5
-11338033	MKNK2	10000	5
-11338033	MLK1	10000	5
-11338033	MRCKB	10000	5
-11338033	MST1	10000	5
-11338033	MST1R	10000	5
-11338033	MST2	10000	5
-11338033	MST3	10000	5
-11338033	MST4	10000	5
-11338033	MYLK4	10000	5
-11338033	NDR1	10000	5
-11338033	NEK1	10000	5
-11338033	NEK2	10000	5
-11338033	NEK7	10000	5
-11338033	OSR1	10000	5
-11338033	PAK1	10000	5
-11338033	PAK3	10000	5
-11338033	PAK4	10000	5
-11338033	PAK6	10000	5
-11338033	PAK7	10000	5
-11338033	PDGFRA	10000	5
-11338033	PDPK1	10000	5
-11338033	PHKG2	10000	5
-11338033	PIM1	10000	5
-11338033	PIM2	10000	5
-11338033	PKAC-alpha	10000	5
-11338033	PKMYT1	10000	5
-11338033	PKN1	10000	5
-11338033	PKN2	10000	5
-11338033	PLK1	10000	5
-11338033	PLK2	10000	5
-11338033	PLK3	10000	5
-11338033	PLK4	10000	5
-11338033	PRKCH	10000	5
-11338033	PRKCI	10000	5
-11338033	PRKCQ	10000	5
-11338033	PRKG1	10000	5
-11338033	PRKR	10000	5
-11338033	PRP4	10000	5
-11338033	PYK2	10000	5
-11338033	RAF1	10000	5
-11338033	RET(V804M)	10000	5
-11338033	RIPK1	10000	5
-11338033	RIPK2	10000	5
-11338033	ROCK1	10000	5
-11338033	ROCK2	10000	5
-11338033	ROS1	10000	5
-11338033	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11338033	RSK2(KinDom.1-N-terminal)	10000	5
-11338033	RSK3(KinDom.2-C-terminal)	10000	5
-11338033	S6K1	10000	5
-11338033	SLK	5900	5.22914
-11338033	SNRK	10000	5
-11338033	SRC	10000	5
-11338033	SRPK1	10000	5
-11338033	SRPK2	10000	5
-11338033	STK16	10000	5
-11338033	SYK	10000	5
-11338033	TAK1	10000	5
-11338033	TAOK3	57	7.24336
-11338033	TBK1	10000	5
-11338033	TGFBR1	10000	5
-11338033	TGFBR2	10000	5
-11338033	TIE2	10000	5
-11338033	TLK2	10000	5
-11338033	TNIK	10000	5
-11338033	TNK2	10000	5
-11338033	TNNI3K	10000	5
-11338033	TRKB	10000	5
-11338033	TRKC	10000	5
-11338033	TTK	10000	5
-11338033	TYK2(JH2domain-pseudokinase)	10000	5
-11338033	ULK1	10000	5
-11338033	ULK2	10000	5
-11338033	ULK3	10000	5
-11338033	VEGFR2	10000	5
-11338033	VRK2	10000	5
-11338033	WEE1	10000	5
-11338033	WEE2	10000	5
-11338033	YANK1	10000	5
-11338033	YSK1	10000	5
-11338033	ZAK	10000	5
-11338033	ZAP70	10000	5
-11338033	p38-alpha	10000	5
-11338033	p38-beta	10000	5
-11338033	p38-delta	10000	5
-11338033	p38-gamma	10000	5
-11364421	AAK1	2800	5.55283
-11364421	ABL1p	10000	5
-11364421	ABL2	10000	5
-11364421	ACVR1	10000	5
-11364421	ACVR2A	10000	5
-11364421	ACVR2B	10000	5
-11364421	ACVRL1	10000	5
-11364421	AKT1	10000	5
-11364421	AKT2	10000	5
-11364421	ALK	160	6.79561
-11364421	AMPK-alpha1	10000	5
-11364421	AMPK-alpha2	10000	5
-11364421	ASK1	10000	5
-11364421	AURKA	10000	5
-11364421	AURKB	10000	5
-11364421	AURKC	10000	5
-11364421	AXL	10000	5
-11364421	BIKE	10000	5
-11364421	BMPR1B	10000	5
-11364421	BMPR2	10000	5
-11364421	BMX	10000	5
-11364421	BRAF(V600E)	10000	5
-11364421	BRK	10000	5
-11364421	CAMK1	10000	5
-11364421	CAMK1D	5400	5.2676
-11364421	CAMK1G	10000	5
-11364421	CAMK2A	1300	5.88602
-11364421	CAMK2B	4200	5.37674
-11364421	CAMK2D	2400	5.61977
-11364421	CAMK2G	1200	5.92078
-11364421	CAMK4	10000	5
-11364421	CAMKK1	22	7.65561
-11364421	CAMKK2	23	7.63639
-11364421	CASK	10000	5
-11364421	CDC2L5	10000	5
-11364421	CDK2	10000	5
-11364421	CDK4-cyclinD3	10000	5
-11364421	CDK5	10000	5
-11364421	CDK7	3500	5.45592
-11364421	CDK8	10000	5
-11364421	CDK9	10000	5
-11364421	CDKL1	10000	5
-11364421	CDKL2	10000	5
-11364421	CDKL3	10000	5
-11364421	CDKL5	10000	5
-11364421	CHEK1	10000	5
-11364421	CHEK2	7700	5.1135
-11364421	CLK1	940	6.02683
-11364421	CLK2	460	6.33715
-11364421	CLK3	630	6.20059
-11364421	CLK4	10000	5
-11364421	CSF1R	10000	5
-11364421	CSK	10000	5
-11364421	CSNK1A1	3100	5.50862
-11364421	CSNK1D	1500	5.82388
-11364421	CSNK1E	380	6.4201
-11364421	CSNK1G1	4500	5.34678
-11364421	CSNK1G2	5700	5.24412
-11364421	CSNK1G3	2400	5.61977
-11364421	CSNK2A1	10000	5
-11364421	CSNK2A2	10000	5
-11364421	DAPK1	540	6.26753
-11364421	DAPK2	930	6.03147
-11364421	DAPK3	130	6.88572
-11364421	DCAMKL1	5900	5.22914
-11364421	DDR1	10000	5
-11364421	DDR2	10000	5
-11364421	DLK	10000	5
-11364421	DMPK	2900	5.53759
-11364421	DRAK2	10000	5
-11364421	DYRK1A	10000	5
-11364421	DYRK2	10000	5
-11364421	EGFR(T790M)	6300	5.20065
-11364421	EPHA2	10000	5
-11364421	EPHA3	10000	5
-11364421	EPHA5	10000	5
-11364421	EPHA7	10000	5
-11364421	EPHA8	10000	5
-11364421	EPHB1	10000	5
-11364421	EPHB2	10000	5
-11364421	EPHB3	10000	5
-11364421	ERBB2	10000	5
-11364421	ERBB3	10000	5
-11364421	ERBB4	10000	5
-11364421	ERK1	10000	5
-11364421	ERK2	10000	5
-11364421	ERK3	10000	5
-11364421	ERK5	3200	5.49484
-11364421	ERN1	10000	5
-11364421	FAK	150	6.82362
-11364421	FES	1900	5.72122
-11364421	FGFR1	10000	5
-11364421	FGFR2	10000	5
-11364421	FGFR3(G697C)	10000	5
-11364421	FGFR4	10000	5
-11364421	FLT1	10000	5
-11364421	FLT3(R834Q)	10000	5
-11364421	FYN	10000	5
-11364421	GAK	180	6.74449
-11364421	GCN2(KinDom2S808G)	10000	5
-11364421	GRK4	10000	5
-11364421	GSK3B	10000	5
-11364421	HCK	10000	5
-11364421	HIPK2	2900	5.53759
-11364421	HPK1	10000	5
-11364421	IGF1R	10000	5
-11364421	IKK-alpha	10000	5
-11364421	IKK-beta	10000	5
-11364421	INSR	10000	5
-11364421	IRAK1	1900	5.72122
-11364421	IRAK3	10000	5
-11364421	IRAK4	2100	5.67776
-11364421	ITK	10000	5
-11364421	JAK1(JH2domain-pseudokinase)	10000	5
-11364421	JAK2(JH1domain-catalytic)	10000	5
-11364421	JAK3(JH1domain-catalytic)	10000	5
-11364421	JNK1	10000	5
-11364421	JNK2	10000	5
-11364421	JNK3	1100	5.95857
-11364421	KIT(V559D-V654A)	10000	5
-11364421	LCK	10000	5
-11364421	LIMK1	10000	5
-11364421	LIMK2	10000	5
-11364421	LKB1	10000	5
-11364421	LOK	4900	5.3098
-11364421	MAP4K3	10000	5
-11364421	MAPKAPK2	10000	5
-11364421	MARK1	10000	5
-11364421	MARK2	10000	5
-11364421	MARK3	10000	5
-11364421	MARK4	10000	5
-11364421	MEK1	10000	5
-11364421	MEK2	10000	5
-11364421	MEK4	10000	5
-11364421	MEK6	10000	5
-11364421	MELK	10000	5
-11364421	MERTK	3100	5.50862
-11364421	MET(Y1235D)	10000	5
-11364421	MKK7	10000	5
-11364421	MKNK1	10000	5
-11364421	MKNK2	10000	5
-11364421	MLK1	10000	5
-11364421	MRCKB	10000	5
-11364421	MST1	10000	5
-11364421	MST1R	10000	5
-11364421	MST2	10000	5
-11364421	MST3	10000	5
-11364421	MST4	10000	5
-11364421	MYLK4	10000	5
-11364421	NDR1	10000	5
-11364421	NEK1	10000	5
-11364421	NEK2	2000	5.69895
-11364421	NEK7	6100	5.21466
-11364421	OSR1	10000	5
-11364421	PAK1	10000	5
-11364421	PAK3	10000	5
-11364421	PAK4	10000	5
-11364421	PAK6	10000	5
-11364421	PAK7	10000	5
-11364421	PDGFRA	10000	5
-11364421	PDPK1	10000	5
-11364421	PHKG2	1600	5.79585
-11364421	PIM1	10000	5
-11364421	PIM2	10000	5
-11364421	PKAC-alpha	10000	5
-11364421	PKMYT1	10000	5
-11364421	PKN1	10000	5
-11364421	PKN2	10000	5
-11364421	PLK1	0.19	9.5376
-11364421	PLK2	0.81	9.04096
-11364421	PLK3	4	8.38722
-11364421	PLK4	10000	5
-11364421	PRKCH	10000	5
-11364421	PRKCI	10000	5
-11364421	PRKCQ	10000	5
-11364421	PRKG1	10000	5
-11364421	PRKR	460	6.33715
-11364421	PRP4	10000	5
-11364421	PYK2	310	6.5085
-11364421	RAF1	10000	5
-11364421	RET(V804M)	10000	5
-11364421	RIPK1	10000	5
-11364421	RIPK2	10000	5
-11364421	ROCK1	10000	5
-11364421	ROCK2	10000	5
-11364421	ROS1	10000	5
-11364421	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11364421	RSK2(KinDom.1-N-terminal)	10000	5
-11364421	RSK3(KinDom.2-C-terminal)	10000	5
-11364421	S6K1	10000	5
-11364421	SLK	4100	5.38721
-11364421	SNRK	10000	5
-11364421	SRC	10000	5
-11364421	SRPK1	10000	5
-11364421	SRPK2	10000	5
-11364421	STK16	1100	5.95857
-11364421	SYK	4700	5.32789
-11364421	TAK1	10000	5
-11364421	TAOK3	1700	5.76953
-11364421	TBK1	10000	5
-11364421	TGFBR1	10000	5
-11364421	TGFBR2	10000	5
-11364421	TIE2	10000	5
-11364421	TLK2	10000	5
-11364421	TNIK	10000	5
-11364421	TNK2	10000	5
-11364421	TNNI3K	10000	5
-11364421	TRKB	10000	5
-11364421	TRKC	10000	5
-11364421	TTK	2500	5.60204
-11364421	TYK2(JH2domain-pseudokinase)	10000	5
-11364421	ULK1	10000	5
-11364421	ULK2	10000	5
-11364421	ULK3	10000	5
-11364421	VEGFR2	10000	5
-11364421	VRK2	10000	5
-11364421	WEE1	10000	5
-11364421	WEE2	10000	5
-11364421	YANK1	10000	5
-11364421	YSK1	10000	5
-11364421	ZAK	10000	5
-11364421	ZAP70	10000	5
-11364421	p38-alpha	10000	5
-11364421	p38-beta	10000	5
-11364421	p38-delta	10000	5
-11364421	p38-gamma	10000	5
-11409972	AAK1	10000	5
-11409972	ABL1p	75	7.12436
-11409972	ABL2	3.4	8.45593
-11409972	ACVR1	10000	5
-11409972	ACVR2A	10000	5
-11409972	ACVR2B	1400	5.85384
-11409972	ACVRL1	10000	5
-11409972	AKT1	10000	5
-11409972	AKT2	10000	5
-11409972	ALK	1400	5.85384
-11409972	AMPK-alpha1	1400	5.85384
-11409972	AMPK-alpha2	10000	5
-11409972	ASK1	10000	5
-11409972	AURKA	10000	5
-11409972	AURKB	4400	5.35654
-11409972	AURKC	740	6.13071
-11409972	AXL	570	6.24405
-11409972	BIKE	10000	5
-11409972	BMPR1B	10000	5
-11409972	BMPR2	10000	5
-11409972	BMX	5700	5.24412
-11409972	BRAF(V600E)	1700	5.76953
-11409972	BRK	10000	5
-11409972	CAMK1	3000	5.52286
-11409972	CAMK1D	4400	5.35654
-11409972	CAMK1G	10000	5
-11409972	CAMK2A	10000	5
-11409972	CAMK2B	10000	5
-11409972	CAMK2D	10000	5
-11409972	CAMK2G	10000	5
-11409972	CAMK4	3700	5.43179
-11409972	CAMKK1	220	6.65738
-11409972	CAMKK2	220	6.65738
-11409972	CASK	10000	5
-11409972	CDC2L5	0.94	8.98297
-11409972	CDK2	450	6.34669
-11409972	CDK4-cyclinD3	1300	5.88602
-11409972	CDK5	550	6.25956
-11409972	CDK7	4.6	8.3279
-11409972	CDK8	1.4	8.82391
-11409972	CDK9	190	6.72102
-11409972	CDKL1	13	7.88273
-11409972	CDKL2	0.52	9.20761
-11409972	CDKL3	3.9	8.39794
-11409972	CDKL5	6.6	8.17393
-11409972	CHEK1	10000	5
-11409972	CHEK2	360	6.44358
-11409972	CLK1	110	6.95821
-11409972	CLK2	1800	5.7447
-11409972	CLK3	5500	5.25963
-11409972	CLK4	290	6.53745
-11409972	CSF1R	5.8	8.22915
-11409972	CSK	2300	5.63825
-11409972	CSNK1A1	10000	5
-11409972	CSNK1D	2500	5.60204
-11409972	CSNK1E	4000	5.39793
-11409972	CSNK1G1	1000	5.99996
-11409972	CSNK1G2	950	6.02223
-11409972	CSNK1G3	97	7.01278
-11409972	CSNK2A1	10000	5
-11409972	CSNK2A2	10000	5
-11409972	DAPK1	10000	5
-11409972	DAPK2	10000	5
-11409972	DAPK3	3200	5.49484
-11409972	DCAMKL1	10000	5
-11409972	DDR1	0.69	9.10237
-11409972	DDR2	11	7.95468
-11409972	DLK	2500	5.60204
-11409972	DMPK	10000	5
-11409972	DRAK2	10000	5
-11409972	DYRK1A	10000	5
-11409972	DYRK2	210	6.67757
-11409972	EGFR(T790M)	10000	5
-11409972	EPHA2	160	6.79561
-11409972	EPHA3	80	7.09637
-11409972	EPHA5	140	6.85356
-11409972	EPHA7	1100	5.95857
-11409972	EPHA8	18	7.74232
-11409972	EPHB1	180	6.74449
-11409972	EPHB2	130	6.88572
-11409972	EPHB3	10000	5
-11409972	ERBB2	10000	5
-11409972	ERBB3	10000	5
-11409972	ERBB4	10000	5
-11409972	ERK1	10000	5
-11409972	ERK2	10000	5
-11409972	ERK3	10000	5
-11409972	ERK5	10000	5
-11409972	ERN1	6000	5.22184
-11409972	FAK	10000	5
-11409972	FES	360	6.44358
-11409972	FGFR1	620	6.20754
-11409972	FGFR2	1900	5.72122
-11409972	FGFR3(G697C)	3900	5.40892
-11409972	FGFR4	1400	5.85384
-11409972	FLT1	86	7.065
-11409972	FLT3(R834Q)	11	7.95468
-11409972	FYN	50	7.30016
-11409972	GAK	1300	5.88602
-11409972	GCN2(KinDom2S808G)	10000	5
-11409972	GRK4	10000	5
-11409972	GSK3B	10000	5
-11409972	HCK	880	6.05547
-11409972	HIPK2	7.3	8.13077
-11409972	HPK1	210	6.67757
-11409972	IGF1R	10000	5
-11409972	IKK-alpha	41	7.38616
-11409972	IKK-beta	110	6.95821
-11409972	INSR	2200	5.65756
-11409972	IRAK1	130	6.88572
-11409972	IRAK3	10000	5
-11409972	IRAK4	10000	5
-11409972	ITK	990	6.00432
-11409972	JAK1(JH2domain-pseudokinase)	10000	5
-11409972	JAK2(JH1domain-catalytic)	910	6.04091
-11409972	JAK3(JH1domain-catalytic)	260	6.58486
-11409972	JNK1	460	6.33715
-11409972	JNK2	56	7.25104
-11409972	JNK3	760	6.11913
-11409972	KIT(V559D-V654A)	360	6.44358
-11409972	LCK	11	7.95468
-11409972	LIMK1	770	6.11345
-11409972	LIMK2	1800	5.7447
-11409972	LKB1	10000	5
-11409972	LOK	0.92	8.9914
-11409972	MAP4K3	190	6.72102
-11409972	MAPKAPK2	10000	5
-11409972	MARK1	10000	5
-11409972	MARK2	10000	5
-11409972	MARK3	10000	5
-11409972	MARK4	10000	5
-11409972	MEK1	10000	5
-11409972	MEK2	10000	5
-11409972	MEK4	1000	5.99996
-11409972	MEK6	10000	5
-11409972	MELK	830	6.08087
-11409972	MERTK	370	6.43168
-11409972	MET(Y1235D)	4400	5.35654
-11409972	MKK7	27	7.56703
-11409972	MKNK1	26	7.58336
-11409972	MKNK2	3	8.50864
-11409972	MLK1	10000	5
-11409972	MRCKB	10000	5
-11409972	MST1	3000	5.52286
-11409972	MST1R	480	6.31867
-11409972	MST2	860	6.06545
-11409972	MST3	1300	5.88602
-11409972	MST4	10000	5
-11409972	MYLK4	10000	5
-11409972	NDR1	10000	5
-11409972	NEK1	5200	5.28399
-11409972	NEK2	10000	5
-11409972	NEK7	10000	5
-11409972	OSR1	10000	5
-11409972	PAK1	10000	5
-11409972	PAK3	4000	5.39793
-11409972	PAK4	10000	5
-11409972	PAK6	10000	5
-11409972	PAK7	10000	5
-11409972	PDGFRA	27	7.56703
-11409972	PDPK1	10000	5
-11409972	PHKG2	10000	5
-11409972	PIM1	10000	5
-11409972	PIM2	10000	5
-11409972	PKAC-alpha	3700	5.43179
-11409972	PKMYT1	10000	5
-11409972	PKN1	10000	5
-11409972	PKN2	10000	5
-11409972	PLK1	10000	5
-11409972	PLK2	10000	5
-11409972	PLK3	8100	5.09151
-11409972	PLK4	10000	5
-11409972	PRKCH	10000	5
-11409972	PRKCI	10000	5
-11409972	PRKCQ	2200	5.65756
-11409972	PRKG1	10000	5
-11409972	PRKR	1100	5.95857
-11409972	PRP4	10000	5
-11409972	PYK2	520	6.28391
-11409972	RAF1	930	6.03147
-11409972	RET(V804M)	17	7.767
-11409972	RIPK1	210	6.67757
-11409972	RIPK2	1100	5.95857
-11409972	ROCK1	1500	5.82388
-11409972	ROCK2	390	6.40882
-11409972	ROS1	1700	5.76953
-11409972	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11409972	RSK2(KinDom.1-N-terminal)	10000	5
-11409972	RSK3(KinDom.2-C-terminal)	10000	5
-11409972	S6K1	120	6.92046
-11409972	SLK	23	7.63639
-11409972	SNRK	10000	5
-11409972	SRC	340	6.46839
-11409972	SRPK1	10000	5
-11409972	SRPK2	10000	5
-11409972	STK16	10000	5
-11409972	SYK	600	6.22178
-11409972	TAK1	1.5	8.79588
-11409972	TAOK3	5.8	8.22915
-11409972	TBK1	10000	5
-11409972	TGFBR1	10000	5
-11409972	TGFBR2	260	6.58486
-11409972	TIE2	19	7.71897
-11409972	TLK2	10000	5
-11409972	TNIK	69	7.16052
-11409972	TNK2	10000	5
-11409972	TNNI3K	170	6.7693
-11409972	TRKB	190	6.72102
-11409972	TRKC	34	7.46725
-11409972	TTK	230	6.63808
-11409972	TYK2(JH2domain-pseudokinase)	10000	5
-11409972	ULK1	3700	5.43179
-11409972	ULK2	360	6.44358
-11409972	ULK3	57	7.24336
-11409972	VEGFR2	200	6.69875
-11409972	VRK2	10000	5
-11409972	WEE1	10000	5
-11409972	WEE2	10000	5
-11409972	YANK1	10000	5
-11409972	YSK1	1200	5.92078
-11409972	ZAK	2.3	8.61979
-11409972	ZAP70	10000	5
-11409972	p38-alpha	73	7.13608
-11409972	p38-beta	430	6.36643
-11409972	p38-delta	13	7.88273
-11409972	p38-gamma	29	7.53611
-11427553	AAK1	48	7.31785
-11427553	ABL1p	1600	5.79585
-11427553	ABL2	250	6.60189
-11427553	ACVR1	140	6.85356
-11427553	ACVR2A	320	6.49471
-11427553	ACVR2B	370	6.43168
-11427553	ACVRL1	10000	5
-11427553	AKT1	10000	5
-11427553	AKT2	10000	5
-11427553	ALK	660	6.18039
-11427553	AMPK-alpha1	430	6.36643
-11427553	AMPK-alpha2	440	6.35645
-11427553	ASK1	10000	5
-11427553	AURKA	650	6.18702
-11427553	AURKB	88	7.05502
-11427553	AURKC	59	7.22841
-11427553	AXL	180	6.74449
-11427553	BIKE	9.6	8.01323
-11427553	BMPR1B	120	6.92046
-11427553	BMPR2	370	6.43168
-11427553	BMX	1900	5.72122
-11427553	BRAF(V600E)	10000	5
-11427553	BRK	10000	5
-11427553	CAMK1	1400	5.85384
-11427553	CAMK1D	530	6.27564
-11427553	CAMK1G	2100	5.67776
-11427553	CAMK2A	4000	5.39793
-11427553	CAMK2B	10000	5
-11427553	CAMK2D	10000	5
-11427553	CAMK2G	10000	5
-11427553	CAMK4	10000	5
-11427553	CAMKK1	210	6.67757
-11427553	CAMKK2	470	6.32781
-11427553	CASK	10000	5
-11427553	CDC2L5	10000	5
-11427553	CDK2	10000	5
-11427553	CDK4-cyclinD3	820	6.08613
-11427553	CDK5	10000	5
-11427553	CDK7	190	6.72102
-11427553	CDK8	10000	5
-11427553	CDK9	10000	5
-11427553	CDKL1	10000	5
-11427553	CDKL2	1400	5.85384
-11427553	CDKL3	10000	5
-11427553	CDKL5	10000	5
-11427553	CHEK1	710	6.14868
-11427553	CHEK2	95	7.02182
-11427553	CLK1	64	7.19314
-11427553	CLK2	93	7.03105
-11427553	CLK3	6200	5.2076
-11427553	CLK4	49	7.30892
-11427553	CSF1R	120	6.92046
-11427553	CSK	4400	5.35654
-11427553	CSNK1A1	1200	5.92078
-11427553	CSNK1D	2300	5.63825
-11427553	CSNK1E	630	6.20059
-11427553	CSNK1G1	1200	5.92078
-11427553	CSNK1G2	580	6.2365
-11427553	CSNK1G3	1200	5.92078
-11427553	CSNK2A1	1200	5.92078
-11427553	CSNK2A2	230	6.63808
-11427553	DAPK1	360	6.44358
-11427553	DAPK2	1800	5.7447
-11427553	DAPK3	310	6.5085
-11427553	DCAMKL1	2000	5.69895
-11427553	DDR1	3200	5.49484
-11427553	DDR2	2100	5.67776
-11427553	DLK	67	7.17328
-11427553	DMPK	3800	5.4202
-11427553	DRAK2	4.8	8.3098
-11427553	DYRK1A	180	6.74449
-11427553	DYRK2	390	6.40882
-11427553	EGFR(T790M)	10000	5
-11427553	EPHA2	1500	5.82388
-11427553	EPHA3	810	6.09146
-11427553	EPHA5	10000	5
-11427553	EPHA7	390	6.40882
-11427553	EPHA8	10000	5
-11427553	EPHB1	2500	5.60204
-11427553	EPHB2	10000	5
-11427553	EPHB3	10000	5
-11427553	ERBB2	10000	5
-11427553	ERBB3	10000	5
-11427553	ERBB4	10000	5
-11427553	ERK1	10000	5
-11427553	ERK2	10000	5
-11427553	ERK3	5500	5.25963
-11427553	ERK5	2700	5.56862
-11427553	ERN1	3500	5.45592
-11427553	FAK	2100	5.67776
-11427553	FES	750	6.12488
-11427553	FGFR1	370	6.43168
-11427553	FGFR2	850	6.07053
-11427553	FGFR3(G697C)	1200	5.92078
-11427553	FGFR4	2300	5.63825
-11427553	FLT1	73	7.13608
-11427553	FLT3(R834Q)	60	7.22113
-11427553	FYN	660	6.18039
-11427553	GAK	260	6.58486
-11427553	GCN2(KinDom2S808G)	330	6.48135
-11427553	GRK4	71	7.14813
-11427553	GSK3B	10000	5
-11427553	HCK	4300	5.36652
-11427553	HIPK2	300	6.52273
-11427553	HPK1	63	7.19997
-11427553	IGF1R	920	6.03616
-11427553	IKK-alpha	180	6.74449
-11427553	IKK-beta	430	6.36643
-11427553	INSR	400	6.39783
-11427553	IRAK1	48	7.31785
-11427553	IRAK3	240	6.61961
-11427553	IRAK4	680	6.16743
-11427553	ITK	240	6.61961
-11427553	JAK1(JH2domain-pseudokinase)	1200	5.92078
-11427553	JAK2(JH1domain-catalytic)	76	7.11862
-11427553	JAK3(JH1domain-catalytic)	39	7.40782
-11427553	JNK1	580	6.2365
-11427553	JNK2	230	6.63808
-11427553	JNK3	51	7.29158
-11427553	KIT(V559D-V654A)	860	6.06545
-11427553	LCK	1200	5.92078
-11427553	LIMK1	10000	5
-11427553	LIMK2	10000	5
-11427553	LKB1	240	6.61961
-11427553	LOK	13	7.88273
-11427553	MAP4K3	150	6.82362
-11427553	MAPKAPK2	10000	5
-11427553	MARK1	310	6.5085
-11427553	MARK2	440	6.35645
-11427553	MARK3	1300	5.88602
-11427553	MARK4	210	6.67757
-11427553	MEK1	530	6.27564
-11427553	MEK2	850	6.07053
-11427553	MEK4	250	6.60189
-11427553	MEK6	820	6.08613
-11427553	MELK	210	6.67757
-11427553	MERTK	750	6.12488
-11427553	MET(Y1235D)	570	6.24405
-11427553	MKK7	10000	5
-11427553	MKNK1	10000	5
-11427553	MKNK2	1200	5.92078
-11427553	MLK1	650	6.18702
-11427553	MRCKB	10000	5
-11427553	MST1	560	6.25173
-11427553	MST1R	810	6.09146
-11427553	MST2	10000	5
-11427553	MST3	1100	5.95857
-11427553	MST4	1100	5.95857
-11427553	MYLK4	170	6.7693
-11427553	NDR1	390	6.40882
-11427553	NEK1	3100	5.50862
-11427553	NEK2	5300	5.27572
-11427553	NEK7	210	6.67757
-11427553	OSR1	1700	5.76953
-11427553	PAK1	2100	5.67776
-11427553	PAK3	460	6.33715
-11427553	PAK4	1500	5.82388
-11427553	PAK6	1300	5.88602
-11427553	PAK7	390	6.40882
-11427553	PDGFRA	130	6.88572
-11427553	PDPK1	650	6.18702
-11427553	PHKG2	140	6.85356
-11427553	PIM1	10000	5
-11427553	PIM2	10000	5
-11427553	PKAC-alpha	10000	5
-11427553	PKMYT1	10000	5
-11427553	PKN1	580	6.2365
-11427553	PKN2	880	6.05547
-11427553	PLK1	10000	5
-11427553	PLK2	10000	5
-11427553	PLK3	10000	5
-11427553	PLK4	21	7.67572
-11427553	PRKCH	10000	5
-11427553	PRKCI	10000	5
-11427553	PRKCQ	10000	5
-11427553	PRKG1	2500	5.60204
-11427553	PRKR	3600	5.44369
-11427553	PRP4	270	6.56848
-11427553	PYK2	760	6.11913
-11427553	RAF1	10000	5
-11427553	RET(V804M)	150	6.82362
-11427553	RIPK1	64	7.19314
-11427553	RIPK2	3700	5.43179
-11427553	ROCK1	300	6.52273
-11427553	ROCK2	250	6.60189
-11427553	ROS1	10000	5
-11427553	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11427553	RSK2(KinDom.1-N-terminal)	280	6.55269
-11427553	RSK3(KinDom.2-C-terminal)	7500	5.12493
-11427553	S6K1	310	6.5085
-11427553	SLK	13	7.88273
-11427553	SNRK	10000	5
-11427553	SRC	2800	5.55283
-11427553	SRPK1	55	7.25885
-11427553	SRPK2	15	7.82102
-11427553	STK16	29	7.53611
-11427553	SYK	670	6.17386
-11427553	TAK1	36	7.44249
-11427553	TAOK3	1000	5.99996
-11427553	TBK1	130	6.88572
-11427553	TGFBR1	10000	5
-11427553	TGFBR2	10000	5
-11427553	TIE2	1100	5.95857
-11427553	TLK2	1800	5.7447
-11427553	TNIK	28	7.55129
-11427553	TNK2	1600	5.79585
-11427553	TNNI3K	10000	5
-11427553	TRKB	140	6.85356
-11427553	TRKC	250	6.60189
-11427553	TTK	110	6.95821
-11427553	TYK2(JH2domain-pseudokinase)	520	6.28391
-11427553	ULK1	53	7.27491
-11427553	ULK2	130	6.88572
-11427553	ULK3	120	6.92046
-11427553	VEGFR2	120	6.92046
-11427553	VRK2	10000	5
-11427553	WEE1	2800	5.55283
-11427553	WEE2	4700	5.32789
-11427553	YANK1	4400	5.35654
-11427553	YSK1	4300	5.36652
-11427553	ZAK	580	6.2365
-11427553	ZAP70	940	6.02683
-11427553	p38-alpha	10000	5
-11427553	p38-beta	1400	5.85384
-11427553	p38-delta	10000	5
-11427553	p38-gamma	10000	5
-11485656	AAK1	10000	5
-11485656	ABL1p	10000	5
-11485656	ABL2	10000	5
-11485656	ACVR1	10000	5
-11485656	ACVR2A	10000	5
-11485656	ACVR2B	10000	5
-11485656	ACVRL1	10000	5
-11485656	AKT1	10000	5
-11485656	AKT2	10000	5
-11485656	ALK	1600	5.79585
-11485656	AMPK-alpha1	10000	5
-11485656	AMPK-alpha2	10000	5
-11485656	ASK1	10000	5
-11485656	AURKA	1600	5.79585
-11485656	AURKB	390	6.40882
-11485656	AURKC	71	7.14813
-11485656	AXL	340	6.46839
-11485656	BIKE	10000	5
-11485656	BMPR1B	710	6.14868
-11485656	BMPR2	7800	5.1079
-11485656	BMX	10000	5
-11485656	BRAF(V600E)	10000	5
-11485656	BRK	10000	5
-11485656	CAMK1	10000	5
-11485656	CAMK1D	10000	5
-11485656	CAMK1G	10000	5
-11485656	CAMK2A	10000	5
-11485656	CAMK2B	10000	5
-11485656	CAMK2D	10000	5
-11485656	CAMK2G	10000	5
-11485656	CAMK4	10000	5
-11485656	CAMKK1	10000	5
-11485656	CAMKK2	10000	5
-11485656	CASK	10000	5
-11485656	CDC2L5	38	7.41908
-11485656	CDK2	10000	5
-11485656	CDK4-cyclinD3	10000	5
-11485656	CDK5	10000	5
-11485656	CDK7	2900	5.53759
-11485656	CDK8	95	7.02182
-11485656	CDK9	3000	5.52286
-11485656	CDKL1	10000	5
-11485656	CDKL2	10000	5
-11485656	CDKL3	10000	5
-11485656	CDKL5	10000	5
-11485656	CHEK1	10000	5
-11485656	CHEK2	10000	5
-11485656	CLK1	8900	5.05061
-11485656	CLK2	10000	5
-11485656	CLK3	10000	5
-11485656	CLK4	1600	5.79585
-11485656	CSF1R	3.4	8.45593
-11485656	CSK	10000	5
-11485656	CSNK1A1	10000	5
-11485656	CSNK1D	10000	5
-11485656	CSNK1E	10000	5
-11485656	CSNK1G1	10000	5
-11485656	CSNK1G2	10000	5
-11485656	CSNK1G3	10000	5
-11485656	CSNK2A1	10000	5
-11485656	CSNK2A2	10000	5
-11485656	DAPK1	10000	5
-11485656	DAPK2	10000	5
-11485656	DAPK3	10000	5
-11485656	DCAMKL1	10000	5
-11485656	DDR1	58	7.23582
-11485656	DDR2	3800	5.4202
-11485656	DLK	10000	5
-11485656	DMPK	10000	5
-11485656	DRAK2	10000	5
-11485656	DYRK1A	10000	5
-11485656	DYRK2	10000	5
-11485656	EGFR(T790M)	10000	5
-11485656	EPHA2	10000	5
-11485656	EPHA3	3500	5.45592
-11485656	EPHA5	1500	5.82388
-11485656	EPHA7	110	6.95821
-11485656	EPHA8	10000	5
-11485656	EPHB1	880	6.05547
-11485656	EPHB2	1400	5.85384
-11485656	EPHB3	1400	5.85384
-11485656	ERBB2	10000	5
-11485656	ERBB3	10000	5
-11485656	ERBB4	10000	5
-11485656	ERK1	10000	5
-11485656	ERK2	10000	5
-11485656	ERK3	10000	5
-11485656	ERK5	10000	5
-11485656	ERN1	10000	5
-11485656	FAK	10000	5
-11485656	FES	10000	5
-11485656	FGFR1	10000	5
-11485656	FGFR2	10000	5
-11485656	FGFR3(G697C)	10000	5
-11485656	FGFR4	10000	5
-11485656	FLT1	7.5	8.11919
-11485656	FLT3(R834Q)	16	7.79317
-11485656	FYN	10000	5
-11485656	GAK	2300	5.63825
-11485656	GCN2(KinDom2S808G)	10000	5
-11485656	GRK4	10000	5
-11485656	GSK3B	10000	5
-11485656	HCK	10000	5
-11485656	HIPK2	10000	5
-11485656	HPK1	830	6.08087
-11485656	IGF1R	10000	5
-11485656	IKK-alpha	10000	5
-11485656	IKK-beta	10000	5
-11485656	INSR	10000	5
-11485656	IRAK1	10000	5
-11485656	IRAK3	10000	5
-11485656	IRAK4	10000	5
-11485656	ITK	10000	5
-11485656	JAK1(JH2domain-pseudokinase)	10000	5
-11485656	JAK2(JH1domain-catalytic)	10000	5
-11485656	JAK3(JH1domain-catalytic)	10000	5
-11485656	JNK1	10000	5
-11485656	JNK2	240	6.61961
-11485656	JNK3	4300	5.36652
-11485656	KIT(V559D-V654A)	1100	5.95857
-11485656	LCK	10000	5
-11485656	LIMK1	10000	5
-11485656	LIMK2	4700	5.32789
-11485656	LKB1	10000	5
-11485656	LOK	460	6.33715
-11485656	MAP4K3	3200	5.49484
-11485656	MAPKAPK2	10000	5
-11485656	MARK1	10000	5
-11485656	MARK2	10000	5
-11485656	MARK3	10000	5
-11485656	MARK4	10000	5
-11485656	MEK1	10000	5
-11485656	MEK2	10000	5
-11485656	MEK4	10000	5
-11485656	MEK6	10000	5
-11485656	MELK	10000	5
-11485656	MERTK	870	6.06043
-11485656	MET(Y1235D)	2600	5.58501
-11485656	MKK7	10000	5
-11485656	MKNK1	4900	5.3098
-11485656	MKNK2	270	6.56848
-11485656	MLK1	10000	5
-11485656	MRCKB	10000	5
-11485656	MST1	1400	5.85384
-11485656	MST1R	7600	5.11918
-11485656	MST2	1500	5.82388
-11485656	MST3	10000	5
-11485656	MST4	8300	5.08092
-11485656	MYLK4	10000	5
-11485656	NDR1	10000	5
-11485656	NEK1	10000	5
-11485656	NEK2	10000	5
-11485656	NEK7	10000	5
-11485656	OSR1	10000	5
-11485656	PAK1	10000	5
-11485656	PAK3	10000	5
-11485656	PAK4	10000	5
-11485656	PAK6	10000	5
-11485656	PAK7	10000	5
-11485656	PDGFRA	4.2	8.36653
-11485656	PDPK1	10000	5
-11485656	PHKG2	10000	5
-11485656	PIM1	10000	5
-11485656	PIM2	10000	5
-11485656	PKAC-alpha	6900	5.16114
-11485656	PKMYT1	10000	5
-11485656	PKN1	10000	5
-11485656	PKN2	10000	5
-11485656	PLK1	10000	5
-11485656	PLK2	10000	5
-11485656	PLK3	8500	5.07058
-11485656	PLK4	2300	5.63825
-11485656	PRKCH	10000	5
-11485656	PRKCI	10000	5
-11485656	PRKCQ	10000	5
-11485656	PRKG1	10000	5
-11485656	PRKR	10000	5
-11485656	PRP4	10000	5
-11485656	PYK2	10000	5
-11485656	RAF1	10000	5
-11485656	RET(V804M)	970	6.01318
-11485656	RIPK1	2800	5.55283
-11485656	RIPK2	10000	5
-11485656	ROCK1	10000	5
-11485656	ROCK2	630	6.20059
-11485656	ROS1	10000	5
-11485656	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11485656	RSK2(KinDom.1-N-terminal)	10000	5
-11485656	RSK3(KinDom.2-C-terminal)	10000	5
-11485656	S6K1	2800	5.55283
-11485656	SLK	450	6.34669
-11485656	SNRK	10000	5
-11485656	SRC	10000	5
-11485656	SRPK1	10000	5
-11485656	SRPK2	10000	5
-11485656	STK16	10000	5
-11485656	SYK	10000	5
-11485656	TAK1	10000	5
-11485656	TAOK3	260	6.58486
-11485656	TBK1	10000	5
-11485656	TGFBR1	10000	5
-11485656	TGFBR2	10000	5
-11485656	TIE2	450	6.34669
-11485656	TLK2	10000	5
-11485656	TNIK	2800	5.55283
-11485656	TNK2	10000	5
-11485656	TNNI3K	10000	5
-11485656	TRKB	1100	5.95857
-11485656	TRKC	210	6.67757
-11485656	TTK	10000	5
-11485656	TYK2(JH2domain-pseudokinase)	10000	5
-11485656	ULK1	10000	5
-11485656	ULK2	10000	5
-11485656	ULK3	10000	5
-11485656	VEGFR2	8.1	8.08619
-11485656	VRK2	10000	5
-11485656	WEE1	10000	5
-11485656	WEE2	10000	5
-11485656	YANK1	640	6.19375
-11485656	YSK1	10000	5
-11485656	ZAK	10000	5
-11485656	ZAP70	10000	5
-11485656	p38-alpha	10000	5
-11485656	p38-beta	370	6.43168
-11485656	p38-delta	10000	5
-11485656	p38-gamma	2000	5.69895
-11617559	AAK1	10000	5
-11617559	ABL1p	10000	5
-11617559	ABL2	10000	5
-11617559	ACVR1	10000	5
-11617559	ACVR2A	10000	5
-11617559	ACVR2B	10000	5
-11617559	ACVRL1	10000	5
-11617559	AKT1	10000	5
-11617559	AKT2	10000	5
-11617559	ALK	10000	5
-11617559	AMPK-alpha1	10000	5
-11617559	AMPK-alpha2	10000	5
-11617559	ASK1	10000	5
-11617559	AURKA	10000	5
-11617559	AURKB	10000	5
-11617559	AURKC	10000	5
-11617559	AXL	10000	5
-11617559	BIKE	10000	5
-11617559	BMPR1B	10000	5
-11617559	BMPR2	10000	5
-11617559	BMX	10000	5
-11617559	BRAF(V600E)	10000	5
-11617559	BRK	10000	5
-11617559	CAMK1	10000	5
-11617559	CAMK1D	10000	5
-11617559	CAMK1G	10000	5
-11617559	CAMK2A	10000	5
-11617559	CAMK2B	10000	5
-11617559	CAMK2D	10000	5
-11617559	CAMK2G	10000	5
-11617559	CAMK4	10000	5
-11617559	CAMKK1	10000	5
-11617559	CAMKK2	10000	5
-11617559	CASK	10000	5
-11617559	CDC2L5	10000	5
-11617559	CDK2	10000	5
-11617559	CDK4-cyclinD3	10000	5
-11617559	CDK5	10000	5
-11617559	CDK7	10000	5
-11617559	CDK8	10000	5
-11617559	CDK9	10000	5
-11617559	CDKL1	10000	5
-11617559	CDKL2	10000	5
-11617559	CDKL3	10000	5
-11617559	CDKL5	10000	5
-11617559	CHEK1	10000	5
-11617559	CHEK2	10000	5
-11617559	CLK1	10000	5
-11617559	CLK2	10000	5
-11617559	CLK3	10000	5
-11617559	CLK4	10000	5
-11617559	CSF1R	2.2	8.63827
-11617559	CSK	10000	5
-11617559	CSNK1A1	10000	5
-11617559	CSNK1D	10000	5
-11617559	CSNK1E	10000	5
-11617559	CSNK1G1	10000	5
-11617559	CSNK1G2	10000	5
-11617559	CSNK1G3	10000	5
-11617559	CSNK2A1	10000	5
-11617559	CSNK2A2	10000	5
-11617559	DAPK1	10000	5
-11617559	DAPK2	10000	5
-11617559	DAPK3	10000	5
-11617559	DCAMKL1	10000	5
-11617559	DDR1	10000	5
-11617559	DDR2	10000	5
-11617559	DLK	10000	5
-11617559	DMPK	10000	5
-11617559	DRAK2	10000	5
-11617559	DYRK1A	10000	5
-11617559	DYRK2	10000	5
-11617559	EGFR(T790M)	10000	5
-11617559	EPHA2	10000	5
-11617559	EPHA3	10000	5
-11617559	EPHA5	10000	5
-11617559	EPHA7	10000	5
-11617559	EPHA8	10000	5
-11617559	EPHB1	10000	5
-11617559	EPHB2	10000	5
-11617559	EPHB3	10000	5
-11617559	ERBB2	10000	5
-11617559	ERBB3	10000	5
-11617559	ERBB4	10000	5
-11617559	ERK1	10000	5
-11617559	ERK2	10000	5
-11617559	ERK3	10000	5
-11617559	ERK5	10000	5
-11617559	ERN1	10000	5
-11617559	FAK	10000	5
-11617559	FES	10000	5
-11617559	FGFR1	10000	5
-11617559	FGFR2	10000	5
-11617559	FGFR3(G697C)	10000	5
-11617559	FGFR4	10000	5
-11617559	FLT1	10000	5
-11617559	FLT3(R834Q)	10000	5
-11617559	FYN	10000	5
-11617559	GAK	10000	5
-11617559	GCN2(KinDom2S808G)	10000	5
-11617559	GRK4	10000	5
-11617559	GSK3B	10000	5
-11617559	HCK	10000	5
-11617559	HIPK2	10000	5
-11617559	HPK1	10000	5
-11617559	IGF1R	10000	5
-11617559	IKK-alpha	10000	5
-11617559	IKK-beta	10000	5
-11617559	INSR	10000	5
-11617559	IRAK1	10000	5
-11617559	IRAK3	10000	5
-11617559	IRAK4	10000	5
-11617559	ITK	10000	5
-11617559	JAK1(JH2domain-pseudokinase)	10000	5
-11617559	JAK2(JH1domain-catalytic)	10000	5
-11617559	JAK3(JH1domain-catalytic)	10000	5
-11617559	JNK1	10000	5
-11617559	JNK2	10000	5
-11617559	JNK3	10000	5
-11617559	KIT(V559D-V654A)	10000	5
-11617559	LCK	10000	5
-11617559	LIMK1	10000	5
-11617559	LIMK2	10000	5
-11617559	LKB1	10000	5
-11617559	LOK	10000	5
-11617559	MAP4K3	10000	5
-11617559	MAPKAPK2	10000	5
-11617559	MARK1	10000	5
-11617559	MARK2	10000	5
-11617559	MARK3	10000	5
-11617559	MARK4	10000	5
-11617559	MEK1	10000	5
-11617559	MEK2	10000	5
-11617559	MEK4	10000	5
-11617559	MEK6	10000	5
-11617559	MELK	10000	5
-11617559	MERTK	10000	5
-11617559	MET(Y1235D)	10000	5
-11617559	MKK7	10000	5
-11617559	MKNK1	10000	5
-11617559	MKNK2	10000	5
-11617559	MLK1	10000	5
-11617559	MRCKB	10000	5
-11617559	MST1	10000	5
-11617559	MST1R	10000	5
-11617559	MST2	10000	5
-11617559	MST3	10000	5
-11617559	MST4	10000	5
-11617559	MYLK4	10000	5
-11617559	NDR1	10000	5
-11617559	NEK1	10000	5
-11617559	NEK2	10000	5
-11617559	NEK7	10000	5
-11617559	OSR1	10000	5
-11617559	PAK1	10000	5
-11617559	PAK3	10000	5
-11617559	PAK4	10000	5
-11617559	PAK6	10000	5
-11617559	PAK7	10000	5
-11617559	PDGFRA	10000	5
-11617559	PDPK1	10000	5
-11617559	PHKG2	10000	5
-11617559	PIM1	10000	5
-11617559	PIM2	10000	5
-11617559	PKAC-alpha	10000	5
-11617559	PKMYT1	10000	5
-11617559	PKN1	10000	5
-11617559	PKN2	10000	5
-11617559	PLK1	10000	5
-11617559	PLK2	10000	5
-11617559	PLK3	10000	5
-11617559	PLK4	10000	5
-11617559	PRKCH	10000	5
-11617559	PRKCI	10000	5
-11617559	PRKCQ	10000	5
-11617559	PRKG1	10000	5
-11617559	PRKR	10000	5
-11617559	PRP4	10000	5
-11617559	PYK2	10000	5
-11617559	RAF1	10000	5
-11617559	RET(V804M)	10000	5
-11617559	RIPK1	10000	5
-11617559	RIPK2	10000	5
-11617559	ROCK1	10000	5
-11617559	ROCK2	10000	5
-11617559	ROS1	10000	5
-11617559	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11617559	RSK2(KinDom.1-N-terminal)	10000	5
-11617559	RSK3(KinDom.2-C-terminal)	10000	5
-11617559	S6K1	10000	5
-11617559	SLK	10000	5
-11617559	SNRK	10000	5
-11617559	SRC	10000	5
-11617559	SRPK1	10000	5
-11617559	SRPK2	10000	5
-11617559	STK16	10000	5
-11617559	SYK	10000	5
-11617559	TAK1	10000	5
-11617559	TAOK3	10000	5
-11617559	TBK1	10000	5
-11617559	TGFBR1	10000	5
-11617559	TGFBR2	10000	5
-11617559	TIE2	10000	5
-11617559	TLK2	10000	5
-11617559	TNIK	10000	5
-11617559	TNK2	10000	5
-11617559	TNNI3K	10000	5
-11617559	TRKB	36	7.44249
-11617559	TRKC	120	6.92046
-11617559	TTK	10000	5
-11617559	TYK2(JH2domain-pseudokinase)	10000	5
-11617559	ULK1	10000	5
-11617559	ULK2	10000	5
-11617559	ULK3	10000	5
-11617559	VEGFR2	10000	5
-11617559	VRK2	10000	5
-11617559	WEE1	10000	5
-11617559	WEE2	10000	5
-11617559	YANK1	10000	5
-11617559	YSK1	10000	5
-11617559	ZAK	10000	5
-11617559	ZAP70	10000	5
-11617559	p38-alpha	10000	5
-11617559	p38-beta	10000	5
-11617559	p38-delta	10000	5
-11617559	p38-gamma	10000	5
-11626560	AAK1	2300	5.63825
-11626560	ABL1p	3200	5.49484
-11626560	ABL2	460	6.33715
-11626560	ACVR1	440	6.35645
-11626560	ACVR2A	10000	5
-11626560	ACVR2B	10000	5
-11626560	ACVRL1	10000	5
-11626560	AKT1	10000	5
-11626560	AKT2	10000	5
-11626560	ALK	3.3	8.46852
-11626560	AMPK-alpha1	2400	5.61977
-11626560	AMPK-alpha2	10000	5
-11626560	ASK1	10000	5
-11626560	AURKA	260	6.58486
-11626560	AURKB	76	7.11862
-11626560	AURKC	4300	5.36652
-11626560	AXL	7.8	8.10237
-11626560	BIKE	740	6.13071
-11626560	BMPR1B	230	6.63808
-11626560	BMPR2	10000	5
-11626560	BMX	3600	5.44369
-11626560	BRAF(V600E)	10000	5
-11626560	BRK	10000	5
-11626560	CAMK1	10000	5
-11626560	CAMK1D	10000	5
-11626560	CAMK1G	10000	5
-11626560	CAMK2A	10000	5
-11626560	CAMK2B	10000	5
-11626560	CAMK2D	10000	5
-11626560	CAMK2G	10000	5
-11626560	CAMK4	10000	5
-11626560	CAMKK1	10000	5
-11626560	CAMKK2	1500	5.82388
-11626560	CASK	140	6.85356
-11626560	CDC2L5	10000	5
-11626560	CDK2	10000	5
-11626560	CDK4-cyclinD3	10000	5
-11626560	CDK5	10000	5
-11626560	CDK7	330	6.48135
-11626560	CDK8	10000	5
-11626560	CDK9	10000	5
-11626560	CDKL1	10000	5
-11626560	CDKL2	2100	5.67776
-11626560	CDKL3	10000	5
-11626560	CDKL5	10000	5
-11626560	CHEK1	10000	5
-11626560	CHEK2	10000	5
-11626560	CLK1	10000	5
-11626560	CLK2	10000	5
-11626560	CLK3	10000	5
-11626560	CLK4	10000	5
-11626560	CSF1R	210	6.67757
-11626560	CSK	10000	5
-11626560	CSNK1A1	10000	5
-11626560	CSNK1D	10000	5
-11626560	CSNK1E	10000	5
-11626560	CSNK1G1	10000	5
-11626560	CSNK1G2	10000	5
-11626560	CSNK1G3	10000	5
-11626560	CSNK2A1	10000	5
-11626560	CSNK2A2	10000	5
-11626560	DAPK1	10000	5
-11626560	DAPK2	10000	5
-11626560	DAPK3	10000	5
-11626560	DCAMKL1	330	6.48135
-11626560	DDR1	510	6.29234
-11626560	DDR2	10000	5
-11626560	DLK	170	6.7693
-11626560	DMPK	1400	5.85384
-11626560	DRAK2	10000	5
-11626560	DYRK1A	10000	5
-11626560	DYRK2	4000	5.39793
-11626560	EGFR(T790M)	10000	5
-11626560	EPHA2	100	6.99957
-11626560	EPHA3	700	6.15484
-11626560	EPHA5	1000	5.99996
-11626560	EPHA7	470	6.32781
-11626560	EPHA8	280	6.55269
-11626560	EPHB1	120	6.92046
-11626560	EPHB2	10000	5
-11626560	EPHB3	10000	5
-11626560	ERBB2	10000	5
-11626560	ERBB3	10000	5
-11626560	ERBB4	10000	5
-11626560	ERK1	10000	5
-11626560	ERK2	10000	5
-11626560	ERK3	10000	5
-11626560	ERK5	510	6.29234
-11626560	ERN1	10000	5
-11626560	FAK	310	6.5085
-11626560	FES	450	6.34669
-11626560	FGFR1	10000	5
-11626560	FGFR2	10000	5
-11626560	FGFR3(G697C)	3500	5.45592
-11626560	FGFR4	10000	5
-11626560	FLT1	2300	5.63825
-11626560	FLT3(R834Q)	3000	5.52286
-11626560	FYN	1300	5.88602
-11626560	GAK	10000	5
-11626560	GCN2(KinDom2S808G)	10000	5
-11626560	GRK4	4200	5.37674
-11626560	GSK3B	10000	5
-11626560	HCK	10000	5
-11626560	HIPK2	10000	5
-11626560	HPK1	39	7.40782
-11626560	IGF1R	780	6.10785
-11626560	IKK-alpha	10000	5
-11626560	IKK-beta	5500	5.25963
-11626560	INSR	340	6.46839
-11626560	IRAK1	49	7.30892
-11626560	IRAK3	31	7.50724
-11626560	IRAK4	3600	5.44369
-11626560	ITK	2000	5.69895
-11626560	JAK1(JH2domain-pseudokinase)	10000	5
-11626560	JAK2(JH1domain-catalytic)	290	6.53745
-11626560	JAK3(JH1domain-catalytic)	200	6.69875
-11626560	JNK1	10000	5
-11626560	JNK2	10000	5
-11626560	JNK3	10000	5
-11626560	KIT(V559D-V654A)	10000	5
-11626560	LCK	30	7.52143
-11626560	LIMK1	830	6.08087
-11626560	LIMK2	690	6.16109
-11626560	LKB1	10000	5
-11626560	LOK	44	7.35556
-11626560	MAP4K3	75	7.12436
-11626560	MAPKAPK2	10000	5
-11626560	MARK1	10000	5
-11626560	MARK2	10000	5
-11626560	MARK3	10000	5
-11626560	MARK4	10000	5
-11626560	MEK1	10000	5
-11626560	MEK2	10000	5
-11626560	MEK4	10000	5
-11626560	MEK6	10000	5
-11626560	MELK	10000	5
-11626560	MERTK	3.6	8.4318
-11626560	MET(Y1235D)	2.1	8.65758
-11626560	MKK7	10000	5
-11626560	MKNK1	10000	5
-11626560	MKNK2	10000	5
-11626560	MLK1	10000	5
-11626560	MRCKB	10000	5
-11626560	MST1	580	6.2365
-11626560	MST1R	25	7.60033
-11626560	MST2	990	6.00432
-11626560	MST3	10000	5
-11626560	MST4	2800	5.55283
-11626560	MYLK4	10000	5
-11626560	NDR1	10000	5
-11626560	NEK1	10000	5
-11626560	NEK2	10000	5
-11626560	NEK7	5700	5.24412
-11626560	OSR1	10000	5
-11626560	PAK1	10000	5
-11626560	PAK3	10000	5
-11626560	PAK4	10000	5
-11626560	PAK6	10000	5
-11626560	PAK7	10000	5
-11626560	PDGFRA	10000	5
-11626560	PDPK1	10000	5
-11626560	PHKG2	10000	5
-11626560	PIM1	10000	5
-11626560	PIM2	10000	5
-11626560	PKAC-alpha	10000	5
-11626560	PKMYT1	10000	5
-11626560	PKN1	10000	5
-11626560	PKN2	10000	5
-11626560	PLK1	10000	5
-11626560	PLK2	10000	5
-11626560	PLK3	10000	5
-11626560	PLK4	60	7.22113
-11626560	PRKCH	10000	5
-11626560	PRKCI	10000	5
-11626560	PRKCQ	10000	5
-11626560	PRKG1	10000	5
-11626560	PRKR	1100	5.95857
-11626560	PRP4	10000	5
-11626560	PYK2	190	6.72102
-11626560	RAF1	10000	5
-11626560	RET(V804M)	10000	5
-11626560	RIPK1	1600	5.79585
-11626560	RIPK2	900	6.04571
-11626560	ROCK1	3700	5.43179
-11626560	ROCK2	3300	5.48147
-11626560	ROS1	4.1	8.37675
-11626560	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11626560	RSK2(KinDom.1-N-terminal)	10000	5
-11626560	RSK3(KinDom.2-C-terminal)	10000	5
-11626560	S6K1	640	6.19375
-11626560	SLK	18	7.74232
-11626560	SNRK	10000	5
-11626560	SRC	560	6.25173
-11626560	SRPK1	1800	5.7447
-11626560	SRPK2	10000	5
-11626560	STK16	10000	5
-11626560	SYK	2500	5.60204
-11626560	TAK1	1800	5.7447
-11626560	TAOK3	490	6.30972
-11626560	TBK1	690	6.16109
-11626560	TGFBR1	1000	5.99996
-11626560	TGFBR2	10000	5
-11626560	TIE2	270	6.56848
-11626560	TLK2	10000	5
-11626560	TNIK	10000	5
-11626560	TNK2	760	6.11913
-11626560	TNNI3K	110	6.95821
-11626560	TRKB	37	7.43063
-11626560	TRKC	82	7.08566
-11626560	TTK	10000	5
-11626560	TYK2(JH2domain-pseudokinase)	2000	5.69895
-11626560	ULK1	1000	5.99996
-11626560	ULK2	1600	5.79585
-11626560	ULK3	6700	5.17392
-11626560	VEGFR2	10000	5
-11626560	VRK2	10000	5
-11626560	WEE1	10000	5
-11626560	WEE2	10000	5
-11626560	YANK1	10000	5
-11626560	YSK1	10000	5
-11626560	ZAK	10000	5
-11626560	ZAP70	4200	5.37674
-11626560	p38-alpha	10000	5
-11626560	p38-beta	10000	5
-11626560	p38-delta	10000	5
-11626560	p38-gamma	10000	5
-11656518	AAK1	10000	5
-11656518	ABL1p	10000	5
-11656518	ABL2	1900	5.72122
-11656518	ACVR1	10000	5
-11656518	ACVR2A	10000	5
-11656518	ACVR2B	10000	5
-11656518	ACVRL1	10000	5
-11656518	AKT1	10000	5
-11656518	AKT2	10000	5
-11656518	ALK	10000	5
-11656518	AMPK-alpha1	4500	5.34678
-11656518	AMPK-alpha2	10000	5
-11656518	ASK1	10000	5
-11656518	AURKA	10000	5
-11656518	AURKB	10000	5
-11656518	AURKC	10000	5
-11656518	AXL	10000	5
-11656518	BIKE	10000	5
-11656518	BMPR1B	10000	5
-11656518	BMPR2	10000	5
-11656518	BMX	10000	5
-11656518	BRAF(V600E)	1200	5.92078
-11656518	BRK	3600	5.44369
-11656518	CAMK1	10000	5
-11656518	CAMK1D	10000	5
-11656518	CAMK1G	10000	5
-11656518	CAMK2A	10000	5
-11656518	CAMK2B	10000	5
-11656518	CAMK2D	10000	5
-11656518	CAMK2G	10000	5
-11656518	CAMK4	10000	5
-11656518	CAMKK1	10000	5
-11656518	CAMKK2	10000	5
-11656518	CASK	10000	5
-11656518	CDC2L5	10000	5
-11656518	CDK2	10000	5
-11656518	CDK4-cyclinD3	10000	5
-11656518	CDK5	10000	5
-11656518	CDK7	10000	5
-11656518	CDK8	10000	5
-11656518	CDK9	10000	5
-11656518	CDKL1	10000	5
-11656518	CDKL2	10000	5
-11656518	CDKL3	10000	5
-11656518	CDKL5	10000	5
-11656518	CHEK1	10000	5
-11656518	CHEK2	10000	5
-11656518	CLK1	10000	5
-11656518	CLK2	10000	5
-11656518	CLK3	10000	5
-11656518	CLK4	10000	5
-11656518	CSF1R	250	6.60189
-11656518	CSK	10000	5
-11656518	CSNK1A1	10000	5
-11656518	CSNK1D	10000	5
-11656518	CSNK1E	10000	5
-11656518	CSNK1G1	10000	5
-11656518	CSNK1G2	10000	5
-11656518	CSNK1G3	10000	5
-11656518	CSNK2A1	10000	5
-11656518	CSNK2A2	10000	5
-11656518	DAPK1	10000	5
-11656518	DAPK2	10000	5
-11656518	DAPK3	10000	5
-11656518	DCAMKL1	10000	5
-11656518	DDR1	13	7.88273
-11656518	DDR2	960	6.01768
-11656518	DLK	10000	5
-11656518	DMPK	10000	5
-11656518	DRAK2	10000	5
-11656518	DYRK1A	10000	5
-11656518	DYRK2	10000	5
-11656518	EGFR(T790M)	10000	5
-11656518	EPHA2	2900	5.53759
-11656518	EPHA3	10000	5
-11656518	EPHA5	10000	5
-11656518	EPHA7	10000	5
-11656518	EPHA8	1100	5.95857
-11656518	EPHB1	10000	5
-11656518	EPHB2	10000	5
-11656518	EPHB3	10000	5
-11656518	ERBB2	10000	5
-11656518	ERBB3	10000	5
-11656518	ERBB4	10000	5
-11656518	ERK1	10000	5
-11656518	ERK2	10000	5
-11656518	ERK3	10000	5
-11656518	ERK5	10000	5
-11656518	ERN1	10000	5
-11656518	FAK	10000	5
-11656518	FES	10000	5
-11656518	FGFR1	4700	5.32789
-11656518	FGFR2	10000	5
-11656518	FGFR3(G697C)	10000	5
-11656518	FGFR4	10000	5
-11656518	FLT1	800	6.09686
-11656518	FLT3(R834Q)	10000	5
-11656518	FYN	2100	5.67776
-11656518	GAK	10000	5
-11656518	GCN2(KinDom2S808G)	55	7.25885
-11656518	GRK4	10000	5
-11656518	GSK3B	10000	5
-11656518	HCK	1200	5.92078
-11656518	HIPK2	10000	5
-11656518	HPK1	10000	5
-11656518	IGF1R	10000	5
-11656518	IKK-alpha	10000	5
-11656518	IKK-beta	10000	5
-11656518	INSR	10000	5
-11656518	IRAK1	10000	5
-11656518	IRAK3	10000	5
-11656518	IRAK4	10000	5
-11656518	ITK	10000	5
-11656518	JAK1(JH2domain-pseudokinase)	10000	5
-11656518	JAK2(JH1domain-catalytic)	10000	5
-11656518	JAK3(JH1domain-catalytic)	10000	5
-11656518	JNK1	10000	5
-11656518	JNK2	10000	5
-11656518	JNK3	10000	5
-11656518	KIT(V559D-V654A)	8700	5.06048
-11656518	LCK	640	6.19375
-11656518	LIMK1	10000	5
-11656518	LIMK2	10000	5
-11656518	LKB1	10000	5
-11656518	LOK	60	7.22113
-11656518	MAP4K3	7500	5.12493
-11656518	MAPKAPK2	10000	5
-11656518	MARK1	10000	5
-11656518	MARK2	10000	5
-11656518	MARK3	10000	5
-11656518	MARK4	10000	5
-11656518	MEK1	10000	5
-11656518	MEK2	10000	5
-11656518	MEK4	10000	5
-11656518	MEK6	10000	5
-11656518	MELK	10000	5
-11656518	MERTK	10000	5
-11656518	MET(Y1235D)	10000	5
-11656518	MKK7	10000	5
-11656518	MKNK1	10000	5
-11656518	MKNK2	10000	5
-11656518	MLK1	10000	5
-11656518	MRCKB	10000	5
-11656518	MST1	10000	5
-11656518	MST1R	10000	5
-11656518	MST2	10000	5
-11656518	MST3	10000	5
-11656518	MST4	10000	5
-11656518	MYLK4	10000	5
-11656518	NDR1	10000	5
-11656518	NEK1	10000	5
-11656518	NEK2	10000	5
-11656518	NEK7	10000	5
-11656518	OSR1	10000	5
-11656518	PAK1	10000	5
-11656518	PAK3	10000	5
-11656518	PAK4	10000	5
-11656518	PAK6	10000	5
-11656518	PAK7	10000	5
-11656518	PDGFRA	1100	5.95857
-11656518	PDPK1	10000	5
-11656518	PHKG2	10000	5
-11656518	PIM1	10000	5
-11656518	PIM2	10000	5
-11656518	PKAC-alpha	10000	5
-11656518	PKMYT1	10000	5
-11656518	PKN1	10000	5
-11656518	PKN2	10000	5
-11656518	PLK1	10000	5
-11656518	PLK2	10000	5
-11656518	PLK3	10000	5
-11656518	PLK4	10000	5
-11656518	PRKCH	10000	5
-11656518	PRKCI	10000	5
-11656518	PRKCQ	10000	5
-11656518	PRKG1	10000	5
-11656518	PRKR	950	6.02223
-11656518	PRP4	10000	5
-11656518	PYK2	10000	5
-11656518	RAF1	390	6.40882
-11656518	RET(V804M)	320	6.49471
-11656518	RIPK1	5400	5.2676
-11656518	RIPK2	950	6.02223
-11656518	ROCK1	10000	5
-11656518	ROCK2	10000	5
-11656518	ROS1	10000	5
-11656518	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11656518	RSK2(KinDom.1-N-terminal)	10000	5
-11656518	RSK3(KinDom.2-C-terminal)	10000	5
-11656518	S6K1	10000	5
-11656518	SLK	510	6.29234
-11656518	SNRK	10000	5
-11656518	SRC	1100	5.95857
-11656518	SRPK1	10000	5
-11656518	SRPK2	10000	5
-11656518	STK16	10000	5
-11656518	SYK	4400	5.35654
-11656518	TAK1	490	6.30972
-11656518	TAOK3	720	6.14261
-11656518	TBK1	10000	5
-11656518	TGFBR1	10000	5
-11656518	TGFBR2	10000	5
-11656518	TIE2	1300	5.88602
-11656518	TLK2	10000	5
-11656518	TNIK	1500	5.82388
-11656518	TNK2	10000	5
-11656518	TNNI3K	5900	5.22914
-11656518	TRKB	10000	5
-11656518	TRKC	10000	5
-11656518	TTK	10000	5
-11656518	TYK2(JH2domain-pseudokinase)	10000	5
-11656518	ULK1	10000	5
-11656518	ULK2	10000	5
-11656518	ULK3	10000	5
-11656518	VEGFR2	1300	5.88602
-11656518	VRK2	10000	5
-11656518	WEE1	10000	5
-11656518	WEE2	10000	5
-11656518	YANK1	10000	5
-11656518	YSK1	6800	5.16748
-11656518	ZAK	63	7.19997
-11656518	ZAP70	10000	5
-11656518	p38-alpha	10000	5
-11656518	p38-beta	10000	5
-11656518	p38-delta	10000	5
-11656518	p38-gamma	10000	5
-11667893	AAK1	10000	5
-11667893	ABL1p	10000	5
-11667893	ABL2	4500	5.34678
-11667893	ACVR1	10000	5
-11667893	ACVR2A	10000	5
-11667893	ACVR2B	10000	5
-11667893	ACVRL1	10000	5
-11667893	AKT1	10000	5
-11667893	AKT2	10000	5
-11667893	ALK	10000	5
-11667893	AMPK-alpha1	10000	5
-11667893	AMPK-alpha2	10000	5
-11667893	ASK1	10000	5
-11667893	AURKA	10000	5
-11667893	AURKB	10000	5
-11667893	AURKC	1900	5.72122
-11667893	AXL	10000	5
-11667893	BIKE	10000	5
-11667893	BMPR1B	10000	5
-11667893	BMPR2	10000	5
-11667893	BMX	10000	5
-11667893	BRAF(V600E)	630	6.20059
-11667893	BRK	1000	5.99996
-11667893	CAMK1	10000	5
-11667893	CAMK1D	10000	5
-11667893	CAMK1G	10000	5
-11667893	CAMK2A	10000	5
-11667893	CAMK2B	10000	5
-11667893	CAMK2D	10000	5
-11667893	CAMK2G	10000	5
-11667893	CAMK4	10000	5
-11667893	CAMKK1	10000	5
-11667893	CAMKK2	10000	5
-11667893	CASK	10000	5
-11667893	CDC2L5	10000	5
-11667893	CDK2	10000	5
-11667893	CDK4-cyclinD3	10000	5
-11667893	CDK5	10000	5
-11667893	CDK7	10000	5
-11667893	CDK8	10000	5
-11667893	CDK9	10000	5
-11667893	CDKL1	10000	5
-11667893	CDKL2	10000	5
-11667893	CDKL3	10000	5
-11667893	CDKL5	10000	5
-11667893	CHEK1	10000	5
-11667893	CHEK2	10000	5
-11667893	CLK1	10000	5
-11667893	CLK2	10000	5
-11667893	CLK3	10000	5
-11667893	CLK4	10000	5
-11667893	CSF1R	5.6	8.24413
-11667893	CSK	10000	5
-11667893	CSNK1A1	10000	5
-11667893	CSNK1D	10000	5
-11667893	CSNK1E	10000	5
-11667893	CSNK1G1	10000	5
-11667893	CSNK1G2	10000	5
-11667893	CSNK1G3	10000	5
-11667893	CSNK2A1	10000	5
-11667893	CSNK2A2	10000	5
-11667893	DAPK1	10000	5
-11667893	DAPK2	10000	5
-11667893	DAPK3	10000	5
-11667893	DCAMKL1	10000	5
-11667893	DDR1	260	6.58486
-11667893	DDR2	10000	5
-11667893	DLK	10000	5
-11667893	DMPK	10000	5
-11667893	DRAK2	10000	5
-11667893	DYRK1A	10000	5
-11667893	DYRK2	10000	5
-11667893	EGFR(T790M)	10000	5
-11667893	EPHA2	10000	5
-11667893	EPHA3	10000	5
-11667893	EPHA5	10000	5
-11667893	EPHA7	10000	5
-11667893	EPHA8	10000	5
-11667893	EPHB1	10000	5
-11667893	EPHB2	10000	5
-11667893	EPHB3	10000	5
-11667893	ERBB2	10000	5
-11667893	ERBB3	10000	5
-11667893	ERBB4	10000	5
-11667893	ERK1	10000	5
-11667893	ERK2	10000	5
-11667893	ERK3	10000	5
-11667893	ERK5	10000	5
-11667893	ERN1	10000	5
-11667893	FAK	10000	5
-11667893	FES	10000	5
-11667893	FGFR1	6200	5.2076
-11667893	FGFR2	10000	5
-11667893	FGFR3(G697C)	10000	5
-11667893	FGFR4	6800	5.16748
-11667893	FLT1	12	7.91721
-11667893	FLT3(R834Q)	9500	5.02227
-11667893	FYN	2800	5.55283
-11667893	GAK	10000	5
-11667893	GCN2(KinDom2S808G)	4400	5.35654
-11667893	GRK4	10000	5
-11667893	GSK3B	10000	5
-11667893	HCK	8600	5.0655
-11667893	HIPK2	10000	5
-11667893	HPK1	10000	5
-11667893	IGF1R	10000	5
-11667893	IKK-alpha	10000	5
-11667893	IKK-beta	10000	5
-11667893	INSR	10000	5
-11667893	IRAK1	10000	5
-11667893	IRAK3	10000	5
-11667893	IRAK4	10000	5
-11667893	ITK	10000	5
-11667893	JAK1(JH2domain-pseudokinase)	10000	5
-11667893	JAK2(JH1domain-catalytic)	10000	5
-11667893	JAK3(JH1domain-catalytic)	10000	5
-11667893	JNK1	10000	5
-11667893	JNK2	10000	5
-11667893	JNK3	10000	5
-11667893	KIT(V559D-V654A)	410	6.38711
-11667893	LCK	360	6.44358
-11667893	LIMK1	10000	5
-11667893	LIMK2	10000	5
-11667893	LKB1	10000	5
-11667893	LOK	1100	5.95857
-11667893	MAP4K3	10000	5
-11667893	MAPKAPK2	10000	5
-11667893	MARK1	10000	5
-11667893	MARK2	10000	5
-11667893	MARK3	10000	5
-11667893	MARK4	10000	5
-11667893	MEK1	10000	5
-11667893	MEK2	10000	5
-11667893	MEK4	10000	5
-11667893	MEK6	10000	5
-11667893	MELK	10000	5
-11667893	MERTK	10000	5
-11667893	MET(Y1235D)	10000	5
-11667893	MKK7	10000	5
-11667893	MKNK1	10000	5
-11667893	MKNK2	10000	5
-11667893	MLK1	10000	5
-11667893	MRCKB	10000	5
-11667893	MST1	10000	5
-11667893	MST1R	10000	5
-11667893	MST2	10000	5
-11667893	MST3	10000	5
-11667893	MST4	10000	5
-11667893	MYLK4	10000	5
-11667893	NDR1	10000	5
-11667893	NEK1	10000	5
-11667893	NEK2	10000	5
-11667893	NEK7	10000	5
-11667893	OSR1	10000	5
-11667893	PAK1	10000	5
-11667893	PAK3	10000	5
-11667893	PAK4	10000	5
-11667893	PAK6	10000	5
-11667893	PAK7	10000	5
-11667893	PDGFRA	10	7.99568
-11667893	PDPK1	10000	5
-11667893	PHKG2	10000	5
-11667893	PIM1	10000	5
-11667893	PIM2	10000	5
-11667893	PKAC-alpha	10000	5
-11667893	PKMYT1	10000	5
-11667893	PKN1	10000	5
-11667893	PKN2	10000	5
-11667893	PLK1	10000	5
-11667893	PLK2	10000	5
-11667893	PLK3	10000	5
-11667893	PLK4	10000	5
-11667893	PRKCH	10000	5
-11667893	PRKCI	10000	5
-11667893	PRKCQ	10000	5
-11667893	PRKG1	10000	5
-11667893	PRKR	10000	5
-11667893	PRP4	10000	5
-11667893	PYK2	10000	5
-11667893	RAF1	880	6.05547
-11667893	RET(V804M)	10000	5
-11667893	RIPK1	10000	5
-11667893	RIPK2	9300	5.03151
-11667893	ROCK1	10000	5
-11667893	ROCK2	10000	5
-11667893	ROS1	10000	5
-11667893	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11667893	RSK2(KinDom.1-N-terminal)	10000	5
-11667893	RSK3(KinDom.2-C-terminal)	10000	5
-11667893	S6K1	10000	5
-11667893	SLK	1300	5.88602
-11667893	SNRK	10000	5
-11667893	SRC	10000	5
-11667893	SRPK1	10000	5
-11667893	SRPK2	10000	5
-11667893	STK16	10000	5
-11667893	SYK	10000	5
-11667893	TAK1	1300	5.88602
-11667893	TAOK3	10000	5
-11667893	TBK1	10000	5
-11667893	TGFBR1	10000	5
-11667893	TGFBR2	10000	5
-11667893	TIE2	10000	5
-11667893	TLK2	10000	5
-11667893	TNIK	10000	5
-11667893	TNK2	10000	5
-11667893	TNNI3K	220	6.65738
-11667893	TRKB	10000	5
-11667893	TRKC	10000	5
-11667893	TTK	10000	5
-11667893	TYK2(JH2domain-pseudokinase)	10000	5
-11667893	ULK1	10000	5
-11667893	ULK2	10000	5
-11667893	ULK3	10000	5
-11667893	VEGFR2	26	7.58336
-11667893	VRK2	10000	5
-11667893	WEE1	10000	5
-11667893	WEE2	10000	5
-11667893	YANK1	10000	5
-11667893	YSK1	10000	5
-11667893	ZAK	8	8.09151
-11667893	ZAP70	10000	5
-11667893	p38-alpha	10000	5
-11667893	p38-beta	10000	5
-11667893	p38-delta	10000	5
-11667893	p38-gamma	10000	5
-11712649	AAK1	10000	5
-11712649	ABL1p	10000	5
-11712649	ABL2	3300	5.48147
-11712649	ACVR1	10000	5
-11712649	ACVR2A	10000	5
-11712649	ACVR2B	10000	5
-11712649	ACVRL1	10000	5
-11712649	AKT1	10000	5
-11712649	AKT2	10000	5
-11712649	ALK	10000	5
-11712649	AMPK-alpha1	10000	5
-11712649	AMPK-alpha2	10000	5
-11712649	ASK1	10000	5
-11712649	AURKA	6.5	8.18046
-11712649	AURKB	43	7.36552
-11712649	AURKC	26	7.58336
-11712649	AXL	440	6.35645
-11712649	BIKE	10000	5
-11712649	BMPR1B	10000	5
-11712649	BMPR2	10000	5
-11712649	BMX	3100	5.50862
-11712649	BRAF(V600E)	10000	5
-11712649	BRK	10000	5
-11712649	CAMK1	10000	5
-11712649	CAMK1D	10000	5
-11712649	CAMK1G	10000	5
-11712649	CAMK2A	10000	5
-11712649	CAMK2B	10000	5
-11712649	CAMK2D	10000	5
-11712649	CAMK2G	10000	5
-11712649	CAMK4	10000	5
-11712649	CAMKK1	10000	5
-11712649	CAMKK2	10000	5
-11712649	CASK	10000	5
-11712649	CDC2L5	10000	5
-11712649	CDK2	10000	5
-11712649	CDK4-cyclinD3	10000	5
-11712649	CDK5	10000	5
-11712649	CDK7	10000	5
-11712649	CDK8	10000	5
-11712649	CDK9	10000	5
-11712649	CDKL1	10000	5
-11712649	CDKL2	10000	5
-11712649	CDKL3	10000	5
-11712649	CDKL5	10000	5
-11712649	CHEK1	10000	5
-11712649	CHEK2	10000	5
-11712649	CLK1	10000	5
-11712649	CLK2	3200	5.49484
-11712649	CLK3	2300	5.63825
-11712649	CLK4	10000	5
-11712649	CSF1R	10000	5
-11712649	CSK	9000	5.04575
-11712649	CSNK1A1	10000	5
-11712649	CSNK1D	10000	5
-11712649	CSNK1E	10000	5
-11712649	CSNK1G1	10000	5
-11712649	CSNK1G2	10000	5
-11712649	CSNK1G3	10000	5
-11712649	CSNK2A1	10000	5
-11712649	CSNK2A2	10000	5
-11712649	DAPK1	10000	5
-11712649	DAPK2	9100	5.04095
-11712649	DAPK3	10000	5
-11712649	DCAMKL1	10000	5
-11712649	DDR1	4200	5.37674
-11712649	DDR2	10000	5
-11712649	DLK	10000	5
-11712649	DMPK	10000	5
-11712649	DRAK2	8.1	8.08619
-11712649	DYRK1A	10000	5
-11712649	DYRK2	10000	5
-11712649	EGFR(T790M)	10000	5
-11712649	EPHA2	370	6.43168
-11712649	EPHA3	2100	5.67776
-11712649	EPHA5	1400	5.85384
-11712649	EPHA7	1000	5.99996
-11712649	EPHA8	10000	5
-11712649	EPHB1	330	6.48135
-11712649	EPHB2	10000	5
-11712649	EPHB3	3500	5.45592
-11712649	ERBB2	10000	5
-11712649	ERBB3	10000	5
-11712649	ERBB4	10000	5
-11712649	ERK1	10000	5
-11712649	ERK2	10000	5
-11712649	ERK3	10000	5
-11712649	ERK5	10000	5
-11712649	ERN1	10000	5
-11712649	FAK	10000	5
-11712649	FES	10000	5
-11712649	FGFR1	2400	5.61977
-11712649	FGFR2	1700	5.76953
-11712649	FGFR3(G697C)	1300	5.88602
-11712649	FGFR4	10000	5
-11712649	FLT1	1000	5.99996
-11712649	FLT3(R834Q)	10000	5
-11712649	FYN	1300	5.88602
-11712649	GAK	10000	5
-11712649	GCN2(KinDom2S808G)	10000	5
-11712649	GRK4	10000	5
-11712649	GSK3B	10000	5
-11712649	HCK	1500	5.82388
-11712649	HIPK2	10000	5
-11712649	HPK1	10000	5
-11712649	IGF1R	10000	5
-11712649	IKK-alpha	10000	5
-11712649	IKK-beta	10000	5
-11712649	INSR	10000	5
-11712649	IRAK1	10000	5
-11712649	IRAK3	1400	5.85384
-11712649	IRAK4	10000	5
-11712649	ITK	10000	5
-11712649	JAK1(JH2domain-pseudokinase)	10000	5
-11712649	JAK2(JH1domain-catalytic)	10000	5
-11712649	JAK3(JH1domain-catalytic)	10000	5
-11712649	JNK1	10000	5
-11712649	JNK2	10000	5
-11712649	JNK3	10000	5
-11712649	KIT(V559D-V654A)	10000	5
-11712649	LCK	590	6.22907
-11712649	LIMK1	10000	5
-11712649	LIMK2	10000	5
-11712649	LKB1	10000	5
-11712649	LOK	3700	5.43179
-11712649	MAP4K3	10000	5
-11712649	MAPKAPK2	10000	5
-11712649	MARK1	10000	5
-11712649	MARK2	10000	5
-11712649	MARK3	10000	5
-11712649	MARK4	10000	5
-11712649	MEK1	10000	5
-11712649	MEK2	10000	5
-11712649	MEK4	10000	5
-11712649	MEK6	10000	5
-11712649	MELK	10000	5
-11712649	MERTK	730	6.13662
-11712649	MET(Y1235D)	10000	5
-11712649	MKK7	10000	5
-11712649	MKNK1	10000	5
-11712649	MKNK2	10000	5
-11712649	MLK1	10000	5
-11712649	MRCKB	10000	5
-11712649	MST1	10000	5
-11712649	MST1R	10000	5
-11712649	MST2	10000	5
-11712649	MST3	10000	5
-11712649	MST4	10000	5
-11712649	MYLK4	10000	5
-11712649	NDR1	10000	5
-11712649	NEK1	10000	5
-11712649	NEK2	10000	5
-11712649	NEK7	10000	5
-11712649	OSR1	10000	5
-11712649	PAK1	10000	5
-11712649	PAK3	10000	5
-11712649	PAK4	10000	5
-11712649	PAK6	10000	5
-11712649	PAK7	10000	5
-11712649	PDGFRA	10000	5
-11712649	PDPK1	10000	5
-11712649	PHKG2	10000	5
-11712649	PIM1	10000	5
-11712649	PIM2	10000	5
-11712649	PKAC-alpha	10000	5
-11712649	PKMYT1	10000	5
-11712649	PKN1	10000	5
-11712649	PKN2	10000	5
-11712649	PLK1	10000	5
-11712649	PLK2	10000	5
-11712649	PLK3	10000	5
-11712649	PLK4	410	6.38711
-11712649	PRKCH	10000	5
-11712649	PRKCI	10000	5
-11712649	PRKCQ	10000	5
-11712649	PRKG1	10000	5
-11712649	PRKR	10000	5
-11712649	PRP4	10000	5
-11712649	PYK2	2000	5.69895
-11712649	RAF1	10000	5
-11712649	RET(V804M)	10000	5
-11712649	RIPK1	10000	5
-11712649	RIPK2	10000	5
-11712649	ROCK1	10000	5
-11712649	ROCK2	10000	5
-11712649	ROS1	3100	5.50862
-11712649	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11712649	RSK2(KinDom.1-N-terminal)	10000	5
-11712649	RSK3(KinDom.2-C-terminal)	10000	5
-11712649	S6K1	10000	5
-11712649	SLK	10000	5
-11712649	SNRK	10000	5
-11712649	SRC	800	6.09686
-11712649	SRPK1	10000	5
-11712649	SRPK2	10000	5
-11712649	STK16	10000	5
-11712649	SYK	10000	5
-11712649	TAK1	10000	5
-11712649	TAOK3	10000	5
-11712649	TBK1	10000	5
-11712649	TGFBR1	10000	5
-11712649	TGFBR2	10000	5
-11712649	TIE2	300	6.52273
-11712649	TLK2	10000	5
-11712649	TNIK	10000	5
-11712649	TNK2	10000	5
-11712649	TNNI3K	10000	5
-11712649	TRKB	10000	5
-11712649	TRKC	10000	5
-11712649	TTK	10000	5
-11712649	TYK2(JH2domain-pseudokinase)	10000	5
-11712649	ULK1	10000	5
-11712649	ULK2	10000	5
-11712649	ULK3	10000	5
-11712649	VEGFR2	10000	5
-11712649	VRK2	10000	5
-11712649	WEE1	10000	5
-11712649	WEE2	10000	5
-11712649	YANK1	10000	5
-11712649	YSK1	10000	5
-11712649	ZAK	10000	5
-11712649	ZAP70	10000	5
-11712649	p38-alpha	10000	5
-11712649	p38-beta	10000	5
-11712649	p38-delta	10000	5
-11712649	p38-gamma	10000	5
-11717001	AAK1	10000	5
-11717001	ABL1p	10000	5
-11717001	ABL2	10000	5
-11717001	ACVR1	10000	5
-11717001	ACVR2A	10000	5
-11717001	ACVR2B	10000	5
-11717001	ACVRL1	10000	5
-11717001	AKT1	10000	5
-11717001	AKT2	10000	5
-11717001	ALK	10000	5
-11717001	AMPK-alpha1	10000	5
-11717001	AMPK-alpha2	10000	5
-11717001	ASK1	10000	5
-11717001	AURKA	10000	5
-11717001	AURKB	10000	5
-11717001	AURKC	10000	5
-11717001	AXL	10000	5
-11717001	BIKE	10000	5
-11717001	BMPR1B	1800	5.7447
-11717001	BMPR2	10000	5
-11717001	BMX	10000	5
-11717001	BRAF(V600E)	0.19	9.5376
-11717001	BRK	10000	5
-11717001	CAMK1	10000	5
-11717001	CAMK1D	10000	5
-11717001	CAMK1G	10000	5
-11717001	CAMK2A	10000	5
-11717001	CAMK2B	10000	5
-11717001	CAMK2D	10000	5
-11717001	CAMK2G	10000	5
-11717001	CAMK4	10000	5
-11717001	CAMKK1	10000	5
-11717001	CAMKK2	10000	5
-11717001	CASK	10000	5
-11717001	CDC2L5	10000	5
-11717001	CDK2	10000	5
-11717001	CDK4-cyclinD3	10000	5
-11717001	CDK5	10000	5
-11717001	CDK7	10000	5
-11717001	CDK8	10000	5
-11717001	CDK9	10000	5
-11717001	CDKL1	10000	5
-11717001	CDKL2	10000	5
-11717001	CDKL3	10000	5
-11717001	CDKL5	10000	5
-11717001	CHEK1	10000	5
-11717001	CHEK2	10000	5
-11717001	CLK1	10000	5
-11717001	CLK2	10000	5
-11717001	CLK3	10000	5
-11717001	CLK4	10000	5
-11717001	CSF1R	10000	5
-11717001	CSK	10000	5
-11717001	CSNK1A1	10000	5
-11717001	CSNK1D	1400	5.85384
-11717001	CSNK1E	130	6.88572
-11717001	CSNK1G1	10000	5
-11717001	CSNK1G2	10000	5
-11717001	CSNK1G3	10000	5
-11717001	CSNK2A1	10000	5
-11717001	CSNK2A2	10000	5
-11717001	DAPK1	10000	5
-11717001	DAPK2	10000	5
-11717001	DAPK3	10000	5
-11717001	DCAMKL1	10000	5
-11717001	DDR1	10000	5
-11717001	DDR2	10000	5
-11717001	DLK	10000	5
-11717001	DMPK	10000	5
-11717001	DRAK2	10000	5
-11717001	DYRK1A	10000	5
-11717001	DYRK2	10000	5
-11717001	EGFR(T790M)	10000	5
-11717001	EPHA2	10000	5
-11717001	EPHA3	10000	5
-11717001	EPHA5	10000	5
-11717001	EPHA7	10000	5
-11717001	EPHA8	10000	5
-11717001	EPHB1	10000	5
-11717001	EPHB2	10000	5
-11717001	EPHB3	10000	5
-11717001	ERBB2	10000	5
-11717001	ERBB3	2300	5.63825
-11717001	ERBB4	10000	5
-11717001	ERK1	10000	5
-11717001	ERK2	10000	5
-11717001	ERK3	10000	5
-11717001	ERK5	10000	5
-11717001	ERN1	10000	5
-11717001	FAK	10000	5
-11717001	FES	10000	5
-11717001	FGFR1	10000	5
-11717001	FGFR2	10000	5
-11717001	FGFR3(G697C)	10000	5
-11717001	FGFR4	10000	5
-11717001	FLT1	10000	5
-11717001	FLT3(R834Q)	10000	5
-11717001	FYN	10000	5
-11717001	GAK	10000	5
-11717001	GCN2(KinDom2S808G)	10000	5
-11717001	GRK4	10000	5
-11717001	GSK3B	10000	5
-11717001	HCK	10000	5
-11717001	HIPK2	10000	5
-11717001	HPK1	10000	5
-11717001	IGF1R	10000	5
-11717001	IKK-alpha	10000	5
-11717001	IKK-beta	10000	5
-11717001	INSR	10000	5
-11717001	IRAK1	10000	5
-11717001	IRAK3	10000	5
-11717001	IRAK4	10000	5
-11717001	ITK	10000	5
-11717001	JAK1(JH2domain-pseudokinase)	10000	5
-11717001	JAK2(JH1domain-catalytic)	10000	5
-11717001	JAK3(JH1domain-catalytic)	10000	5
-11717001	JNK1	10000	5
-11717001	JNK2	10000	5
-11717001	JNK3	2500	5.60204
-11717001	KIT(V559D-V654A)	10000	5
-11717001	LCK	10000	5
-11717001	LIMK1	10000	5
-11717001	LIMK2	10000	5
-11717001	LKB1	10000	5
-11717001	LOK	1300	5.88602
-11717001	MAP4K3	10000	5
-11717001	MAPKAPK2	10000	5
-11717001	MARK1	10000	5
-11717001	MARK2	10000	5
-11717001	MARK3	10000	5
-11717001	MARK4	10000	5
-11717001	MEK1	10000	5
-11717001	MEK2	10000	5
-11717001	MEK4	10000	5
-11717001	MEK6	10000	5
-11717001	MELK	10000	5
-11717001	MERTK	10000	5
-11717001	MET(Y1235D)	10000	5
-11717001	MKK7	10000	5
-11717001	MKNK1	10000	5
-11717001	MKNK2	10000	5
-11717001	MLK1	10000	5
-11717001	MRCKB	10000	5
-11717001	MST1	10000	5
-11717001	MST1R	10000	5
-11717001	MST2	10000	5
-11717001	MST3	10000	5
-11717001	MST4	10000	5
-11717001	MYLK4	10000	5
-11717001	NDR1	10000	5
-11717001	NEK1	10000	5
-11717001	NEK2	10000	5
-11717001	NEK7	10000	5
-11717001	OSR1	10000	5
-11717001	PAK1	10000	5
-11717001	PAK3	10000	5
-11717001	PAK4	10000	5
-11717001	PAK6	10000	5
-11717001	PAK7	10000	5
-11717001	PDGFRA	10000	5
-11717001	PDPK1	10000	5
-11717001	PHKG2	10000	5
-11717001	PIM1	10000	5
-11717001	PIM2	10000	5
-11717001	PKAC-alpha	10000	5
-11717001	PKMYT1	10000	5
-11717001	PKN1	10000	5
-11717001	PKN2	10000	5
-11717001	PLK1	10000	5
-11717001	PLK2	10000	5
-11717001	PLK3	10000	5
-11717001	PLK4	10000	5
-11717001	PRKCH	10000	5
-11717001	PRKCI	10000	5
-11717001	PRKCQ	10000	5
-11717001	PRKG1	10000	5
-11717001	PRKR	10000	5
-11717001	PRP4	10000	5
-11717001	PYK2	10000	5
-11717001	RAF1	6.6	8.17393
-11717001	RET(V804M)	10000	5
-11717001	RIPK1	10000	5
-11717001	RIPK2	2500	5.60204
-11717001	ROCK1	10000	5
-11717001	ROCK2	10000	5
-11717001	ROS1	10000	5
-11717001	RPS6KA5(KinDom.2-C-terminal)	10000	5
-11717001	RSK2(KinDom.1-N-terminal)	10000	5
-11717001	RSK3(KinDom.2-C-terminal)	10000	5
-11717001	S6K1	10000	5
-11717001	SLK	1300	5.88602
-11717001	SNRK	10000	5
-11717001	SRC	10000	5
-11717001	SRPK1	10000	5
-11717001	SRPK2	10000	5
-11717001	STK16	10000	5
-11717001	SYK	10000	5
-11717001	TAK1	10000	5
-11717001	TAOK3	10000	5
-11717001	TBK1	10000	5
-11717001	TGFBR1	4900	5.3098
-11717001	TGFBR2	10000	5
-11717001	TIE2	10000	5
-11717001	TLK2	10000	5
-11717001	TNIK	2300	5.63825
-11717001	TNK2	10000	5
-11717001	TNNI3K	10000	5
-11717001	TRKB	10000	5
-11717001	TRKC	10000	5
-11717001	TTK	10000	5
-11717001	TYK2(JH2domain-pseudokinase)	10000	5
-11717001	ULK1	10000	5
-11717001	ULK2	10000	5
-11717001	ULK3	10000	5
-11717001	VEGFR2	10000	5
-11717001	VRK2	10000	5
-11717001	WEE1	10000	5
-11717001	WEE2	10000	5
-11717001	YANK1	10000	5
-11717001	YSK1	10000	5
-11717001	ZAK	10000	5
-11717001	ZAP70	10000	5
-11717001	p38-alpha	10000	5
-11717001	p38-beta	10000	5
-11717001	p38-delta	10000	5
-11717001	p38-gamma	10000	5
-16007391	AAK1	3000	5.52286
-16007391	ABL1p	10000	5
-16007391	ABL2	10000	5
-16007391	ACVR1	10000	5
-16007391	ACVR2A	10000	5
-16007391	ACVR2B	10000	5
-16007391	ACVRL1	10000	5
-16007391	AKT1	10000	5
-16007391	AKT2	10000	5
-16007391	ALK	10000	5
-16007391	AMPK-alpha1	10000	5
-16007391	AMPK-alpha2	10000	5
-16007391	ASK1	10000	5
-16007391	AURKA	400	6.39783
-16007391	AURKB	4.6	8.3279
-16007391	AURKC	4.4	8.34679
-16007391	AXL	390	6.40882
-16007391	BIKE	10000	5
-16007391	BMPR1B	10000	5
-16007391	BMPR2	10000	5
-16007391	BMX	10000	5
-16007391	BRAF(V600E)	10000	5
-16007391	BRK	10000	5
-16007391	CAMK1	10000	5
-16007391	CAMK1D	10000	5
-16007391	CAMK1G	10000	5
-16007391	CAMK2A	10000	5
-16007391	CAMK2B	10000	5
-16007391	CAMK2D	10000	5
-16007391	CAMK2G	10000	5
-16007391	CAMK4	10000	5
-16007391	CAMKK1	10000	5
-16007391	CAMKK2	10000	5
-16007391	CASK	10000	5
-16007391	CDC2L5	1100	5.95857
-16007391	CDK2	10000	5
-16007391	CDK4-cyclinD3	10000	5
-16007391	CDK5	10000	5
-16007391	CDK7	6200	5.2076
-16007391	CDK8	10000	5
-16007391	CDK9	10000	5
-16007391	CDKL1	10000	5
-16007391	CDKL2	1200	5.92078
-16007391	CDKL3	10000	5
-16007391	CDKL5	10000	5
-16007391	CHEK1	10000	5
-16007391	CHEK2	1400	5.85384
-16007391	CLK1	10000	5
-16007391	CLK2	10000	5
-16007391	CLK3	10000	5
-16007391	CLK4	10000	5
-16007391	CSF1R	1400	5.85384
-16007391	CSK	3800	5.4202
-16007391	CSNK1A1	10000	5
-16007391	CSNK1D	10000	5
-16007391	CSNK1E	10000	5
-16007391	CSNK1G1	10000	5
-16007391	CSNK1G2	10000	5
-16007391	CSNK1G3	10000	5
-16007391	CSNK2A1	10000	5
-16007391	CSNK2A2	10000	5
-16007391	DAPK1	10000	5
-16007391	DAPK2	10000	5
-16007391	DAPK3	10000	5
-16007391	DCAMKL1	10000	5
-16007391	DDR1	1800	5.7447
-16007391	DDR2	6600	5.18045
-16007391	DLK	10000	5
-16007391	DMPK	10000	5
-16007391	DRAK2	10000	5
-16007391	DYRK1A	10000	5
-16007391	DYRK2	10000	5
-16007391	EGFR(T790M)	10000	5
-16007391	EPHA2	10000	5
-16007391	EPHA3	10000	5
-16007391	EPHA5	10000	5
-16007391	EPHA7	10000	5
-16007391	EPHA8	10000	5
-16007391	EPHB1	10000	5
-16007391	EPHB2	10000	5
-16007391	EPHB3	10000	5
-16007391	ERBB2	4300	5.36652
-16007391	ERBB3	10000	5
-16007391	ERBB4	470	6.32781
-16007391	ERK1	10000	5
-16007391	ERK2	10000	5
-16007391	ERK3	10000	5
-16007391	ERK5	10000	5
-16007391	ERN1	10000	5
-16007391	FAK	10000	5
-16007391	FES	10000	5
-16007391	FGFR1	10000	5
-16007391	FGFR2	10000	5
-16007391	FGFR3(G697C)	10000	5
-16007391	FGFR4	10000	5
-16007391	FLT1	110	6.95821
-16007391	FLT3(R834Q)	670	6.17386
-16007391	FYN	10000	5
-16007391	GAK	10000	5
-16007391	GCN2(KinDom2S808G)	10000	5
-16007391	GRK4	10000	5
-16007391	GSK3B	10000	5
-16007391	HCK	3900	5.40892
-16007391	HIPK2	3700	5.43179
-16007391	HPK1	10000	5
-16007391	IGF1R	10000	5
-16007391	IKK-alpha	10000	5
-16007391	IKK-beta	10000	5
-16007391	INSR	10000	5
-16007391	IRAK1	10000	5
-16007391	IRAK3	7900	5.10237
-16007391	IRAK4	10000	5
-16007391	ITK	10000	5
-16007391	JAK1(JH2domain-pseudokinase)	10000	5
-16007391	JAK2(JH1domain-catalytic)	10000	5
-16007391	JAK3(JH1domain-catalytic)	10000	5
-16007391	JNK1	10000	5
-16007391	JNK2	10000	5
-16007391	JNK3	10000	5
-16007391	KIT(V559D-V654A)	4600	5.33723
-16007391	LCK	380	6.4201
-16007391	LIMK1	10000	5
-16007391	LIMK2	10000	5
-16007391	LKB1	10000	5
-16007391	LOK	2800	5.55283
-16007391	MAP4K3	10000	5
-16007391	MAPKAPK2	10000	5
-16007391	MARK1	10000	5
-16007391	MARK2	10000	5
-16007391	MARK3	10000	5
-16007391	MARK4	10000	5
-16007391	MEK1	1900	5.72122
-16007391	MEK2	4200	5.37674
-16007391	MEK4	10000	5
-16007391	MEK6	10000	5
-16007391	MELK	10000	5
-16007391	MERTK	10000	5
-16007391	MET(Y1235D)	10000	5
-16007391	MKK7	10000	5
-16007391	MKNK1	10000	5
-16007391	MKNK2	1200	5.92078
-16007391	MLK1	10000	5
-16007391	MRCKB	10000	5
-16007391	MST1	10000	5
-16007391	MST1R	10000	5
-16007391	MST2	10000	5
-16007391	MST3	10000	5
-16007391	MST4	10000	5
-16007391	MYLK4	10000	5
-16007391	NDR1	10000	5
-16007391	NEK1	10000	5
-16007391	NEK2	10000	5
-16007391	NEK7	10000	5
-16007391	OSR1	10000	5
-16007391	PAK1	10000	5
-16007391	PAK3	10000	5
-16007391	PAK4	10000	5
-16007391	PAK6	10000	5
-16007391	PAK7	10000	5
-16007391	PDGFRA	38	7.41908
-16007391	PDPK1	10000	5
-16007391	PHKG2	10000	5
-16007391	PIM1	10000	5
-16007391	PIM2	10000	5
-16007391	PKAC-alpha	10000	5
-16007391	PKMYT1	10000	5
-16007391	PKN1	10000	5
-16007391	PKN2	10000	5
-16007391	PLK1	10000	5
-16007391	PLK2	10000	5
-16007391	PLK3	10000	5
-16007391	PLK4	4700	5.32789
-16007391	PRKCH	10000	5
-16007391	PRKCI	10000	5
-16007391	PRKCQ	10000	5
-16007391	PRKG1	10000	5
-16007391	PRKR	10000	5
-16007391	PRP4	10000	5
-16007391	PYK2	10000	5
-16007391	RAF1	10000	5
-16007391	RET(V804M)	240	6.61961
-16007391	RIPK1	10000	5
-16007391	RIPK2	1800	5.7447
-16007391	ROCK1	10000	5
-16007391	ROCK2	10000	5
-16007391	ROS1	10000	5
-16007391	RPS6KA5(KinDom.2-C-terminal)	10000	5
-16007391	RSK2(KinDom.1-N-terminal)	10000	5
-16007391	RSK3(KinDom.2-C-terminal)	10000	5
-16007391	S6K1	2800	5.55283
-16007391	SLK	10000	5
-16007391	SNRK	10000	5
-16007391	SRC	10000	5
-16007391	SRPK1	10000	5
-16007391	SRPK2	10000	5
-16007391	STK16	10000	5
-16007391	SYK	10000	5
-16007391	TAK1	650	6.18702
-16007391	TAOK3	10000	5
-16007391	TBK1	10000	5
-16007391	TGFBR1	10000	5
-16007391	TGFBR2	10000	5
-16007391	TIE2	1900	5.72122
-16007391	TLK2	10000	5
-16007391	TNIK	8500	5.07058
-16007391	TNK2	10000	5
-16007391	TNNI3K	10000	5
-16007391	TRKB	10000	5
-16007391	TRKC	10000	5
-16007391	TTK	8500	5.07058
-16007391	TYK2(JH2domain-pseudokinase)	10000	5
-16007391	ULK1	10000	5
-16007391	ULK2	10000	5
-16007391	ULK3	10000	5
-16007391	VEGFR2	500	6.30094
-16007391	VRK2	10000	5
-16007391	WEE1	10000	5
-16007391	WEE2	10000	5
-16007391	YANK1	10000	5
-16007391	YSK1	10000	5
-16007391	ZAK	1700	5.76953
-16007391	ZAP70	10000	5
-16007391	p38-alpha	10000	5
-16007391	p38-beta	10000	5
-16007391	p38-delta	10000	5
-16007391	p38-gamma	10000	5
-16038120	AAK1	470	6.32781
-16038120	ABL1p	200	6.69875
-16038120	ABL2	380	6.4201
-16038120	ACVR1	29	7.53611
-16038120	ACVR2A	2200	5.65756
-16038120	ACVR2B	4300	5.36652
-16038120	ACVRL1	57	7.24336
-16038120	AKT1	10000	5
-16038120	AKT2	10000	5
-16038120	ALK	1.1	8.92082
-16038120	AMPK-alpha1	27	7.56703
-16038120	AMPK-alpha2	49	7.30892
-16038120	ASK1	10000	5
-16038120	AURKA	44	7.35556
-16038120	AURKB	150	6.82362
-16038120	AURKC	33	7.48017
-16038120	AXL	12	7.91721
-16038120	BIKE	1900	5.72122
-16038120	BMPR1B	0.85	9.02228
-16038120	BMPR2	3900	5.40892
-16038120	BMX	1100	5.95857
-16038120	BRAF(V600E)	10000	5
-16038120	BRK	36	7.44249
-16038120	CAMK1	1100	5.95857
-16038120	CAMK1D	230	6.63808
-16038120	CAMK1G	3000	5.52286
-16038120	CAMK2A	980	6.00873
-16038120	CAMK2B	1900	5.72122
-16038120	CAMK2D	570	6.24405
-16038120	CAMK2G	780	6.10785
-16038120	CAMK4	30	7.52143
-16038120	CAMKK1	50	7.30016
-16038120	CAMKK2	11	7.95468
-16038120	CASK	920	6.03616
-16038120	CDC2L5	10000	5
-16038120	CDK2	5200	5.28399
-16038120	CDK4-cyclinD3	1400	5.85384
-16038120	CDK5	1600	5.79585
-16038120	CDK7	190	6.72102
-16038120	CDK8	10000	5
-16038120	CDK9	10000	5
-16038120	CDKL1	10000	5
-16038120	CDKL2	10000	5
-16038120	CDKL3	10000	5
-16038120	CDKL5	10000	5
-16038120	CHEK1	44	7.35556
-16038120	CHEK2	72	7.14206
-16038120	CLK1	12	7.91721
-16038120	CLK2	82	7.08566
-16038120	CLK3	210	6.67757
-16038120	CLK4	110	6.95821
-16038120	CSF1R	48	7.31785
-16038120	CSK	1800	5.7447
-16038120	CSNK1A1	10000	5
-16038120	CSNK1D	10000	5
-16038120	CSNK1E	10000	5
-16038120	CSNK1G1	10000	5
-16038120	CSNK1G2	10000	5
-16038120	CSNK1G3	10000	5
-16038120	CSNK2A1	10000	5
-16038120	CSNK2A2	9600	5.01772
-16038120	DAPK1	1800	5.7447
-16038120	DAPK2	870	6.06043
-16038120	DAPK3	2200	5.65756
-16038120	DCAMKL1	4.9	8.30103
-16038120	DDR1	140	6.85356
-16038120	DDR2	4100	5.38721
-16038120	DLK	42	7.37572
-16038120	DMPK	2100	5.67776
-16038120	DRAK2	7100	5.14874
-16038120	DYRK1A	2900	5.53759
-16038120	DYRK2	10000	5
-16038120	EGFR(T790M)	2000	5.69895
-16038120	EPHA2	890	6.05056
-16038120	EPHA3	4000	5.39793
-16038120	EPHA5	3700	5.43179
-16038120	EPHA7	200	6.69875
-16038120	EPHA8	10000	5
-16038120	EPHB1	340	6.46839
-16038120	EPHB2	1500	5.82388
-16038120	EPHB3	1900	5.72122
-16038120	ERBB2	540	6.26753
-16038120	ERBB3	10000	5
-16038120	ERBB4	280	6.55269
-16038120	ERK1	430	6.36643
-16038120	ERK2	300	6.52273
-16038120	ERK3	10000	5
-16038120	ERK5	48	7.31785
-16038120	ERN1	180	6.74449
-16038120	FAK	1.1	8.92082
-16038120	FES	4.8	8.3098
-16038120	FGFR1	47	7.32698
-16038120	FGFR2	250	6.60189
-16038120	FGFR3(G697C)	120	6.92046
-16038120	FGFR4	110	6.95821
-16038120	FLT1	550	6.25956
-16038120	FLT3(R834Q)	34	7.46725
-16038120	FYN	1400	5.85384
-16038120	GAK	5.3	8.26761
-16038120	GCN2(KinDom2S808G)	1100	5.95857
-16038120	GRK4	3500	5.45592
-16038120	GSK3B	10000	5
-16038120	HCK	410	6.38711
-16038120	HIPK2	4400	5.35654
-16038120	HPK1	140	6.85356
-16038120	IGF1R	2.7	8.55284
-16038120	IKK-alpha	10000	5
-16038120	IKK-beta	10000	5
-16038120	INSR	2.4	8.60206
-16038120	IRAK1	45	7.34582
-16038120	IRAK3	160	6.79561
-16038120	IRAK4	77	7.11295
-16038120	ITK	34	7.46725
-16038120	JAK1(JH2domain-pseudokinase)	410	6.38711
-16038120	JAK2(JH1domain-catalytic)	16	7.79317
-16038120	JAK3(JH1domain-catalytic)	17	7.767
-16038120	JNK1	160	6.79561
-16038120	JNK2	280	6.55269
-16038120	JNK3	67	7.17328
-16038120	KIT(V559D-V654A)	1200	5.92078
-16038120	LCK	49	7.30892
-16038120	LIMK1	1100	5.95857
-16038120	LIMK2	1100	5.95857
-16038120	LKB1	10000	5
-16038120	LOK	82	7.08566
-16038120	MAP4K3	65	7.18642
-16038120	MAPKAPK2	10000	5
-16038120	MARK1	31	7.50724
-16038120	MARK2	44	7.35556
-16038120	MARK3	12	7.91721
-16038120	MARK4	12	7.91721
-16038120	MEK1	550	6.25956
-16038120	MEK2	630	6.20059
-16038120	MEK4	150	6.82362
-16038120	MEK6	2000	5.69895
-16038120	MELK	99	7.00393
-16038120	MERTK	19	7.71897
-16038120	MET(Y1235D)	180	6.74449
-16038120	MKK7	10000	5
-16038120	MKNK1	10000	5
-16038120	MKNK2	44	7.35556
-16038120	MLK1	410	6.38711
-16038120	MRCKB	4800	5.31875
-16038120	MST1	330	6.48135
-16038120	MST1R	610	6.2146
-16038120	MST2	310	6.5085
-16038120	MST3	2900	5.53759
-16038120	MST4	510	6.29234
-16038120	MYLK4	10000	5
-16038120	NDR1	440	6.35645
-16038120	NEK1	10000	5
-16038120	NEK2	1800	5.7447
-16038120	NEK7	2300	5.63825
-16038120	OSR1	48	7.31785
-16038120	PAK1	650	6.18702
-16038120	PAK3	29	7.53611
-16038120	PAK4	2000	5.69895
-16038120	PAK6	3500	5.45592
-16038120	PAK7	390	6.40882
-16038120	PDGFRA	840	6.07567
-16038120	PDPK1	10000	5
-16038120	PHKG2	13	7.88273
-16038120	PIM1	10000	5
-16038120	PIM2	10000	5
-16038120	PKAC-alpha	4000	5.39793
-16038120	PKMYT1	10000	5
-16038120	PKN1	340	6.46839
-16038120	PKN2	680	6.16743
-16038120	PLK1	20	7.6968
-16038120	PLK2	1200	5.92078
-16038120	PLK3	210	6.67757
-16038120	PLK4	0.93	8.98716
-16038120	PRKCH	10000	5
-16038120	PRKCI	10000	5
-16038120	PRKCQ	1500	5.82388
-16038120	PRKG1	430	6.36643
-16038120	PRKR	10000	5
-16038120	PRP4	7600	5.11918
-16038120	PYK2	1.1	8.92082
-16038120	RAF1	10000	5
-16038120	RET(V804M)	150	6.82362
-16038120	RIPK1	10000	5
-16038120	RIPK2	9600	5.01772
-16038120	ROCK1	37	7.43063
-16038120	ROCK2	130	6.88572
-16038120	ROS1	0.49	9.22915
-16038120	RPS6KA5(KinDom.2-C-terminal)	10000	5
-16038120	RSK2(KinDom.1-N-terminal)	17	7.767
-16038120	RSK3(KinDom.2-C-terminal)	160	6.79561
-16038120	S6K1	2700	5.56862
-16038120	SLK	21	7.67572
-16038120	SNRK	300	6.52273
-16038120	SRC	280	6.55269
-16038120	SRPK1	4800	5.31875
-16038120	SRPK2	10000	5
-16038120	STK16	800	6.09686
-16038120	SYK	1300	5.88602
-16038120	TAK1	160	6.79561
-16038120	TAOK3	44	7.35556
-16038120	TBK1	470	6.32781
-16038120	TGFBR1	190	6.72102
-16038120	TGFBR2	250	6.60189
-16038120	TIE2	46	7.3363
-16038120	TLK2	10000	5
-16038120	TNIK	1200	5.92078
-16038120	TNK2	2	8.67778
-16038120	TNNI3K	2000	5.69895
-16038120	TRKB	130	6.88572
-16038120	TRKC	10000	5
-16038120	TTK	50	7.30016
-16038120	TYK2(JH2domain-pseudokinase)	1900	5.72122
-16038120	ULK1	0.83	9.03152
-16038120	ULK2	1.8	8.72125
-16038120	ULK3	11	7.95468
-16038120	VEGFR2	940	6.02683
-16038120	VRK2	10000	5
-16038120	WEE1	3000	5.52286
-16038120	WEE2	10000	5
-16038120	YANK1	13	7.88273
-16038120	YSK1	7700	5.1135
-16038120	ZAK	10000	5
-16038120	ZAP70	1600	5.79585
-16038120	p38-alpha	10000	5
-16038120	p38-beta	10000	5
-16038120	p38-delta	10000	5
-16038120	p38-gamma	9400	5.02687
-16722836	AAK1	35	7.45469
-16722836	ABL1p	2100	5.67776
-16722836	ABL2	570	6.24405
-16722836	ACVR1	150	6.82362
-16722836	ACVR2A	10000	5
-16722836	ACVR2B	10000	5
-16722836	ACVRL1	2400	5.61977
-16722836	AKT1	10000	5
-16722836	AKT2	10000	5
-16722836	ALK	650	6.18702
-16722836	AMPK-alpha1	2400	5.61977
-16722836	AMPK-alpha2	4700	5.32789
-16722836	ASK1	10000	5
-16722836	AURKA	4400	5.35654
-16722836	AURKB	490	6.30972
-16722836	AURKC	350	6.45581
-16722836	AXL	160	6.79561
-16722836	BIKE	32	7.49349
-16722836	BMPR1B	410	6.38711
-16722836	BMPR2	2900	5.53759
-16722836	BMX	1200	5.92078
-16722836	BRAF(V600E)	9800	5.00877
-16722836	BRK	1200	5.92078
-16722836	CAMK1	1600	5.79585
-16722836	CAMK1D	460	6.33715
-16722836	CAMK1G	3200	5.49484
-16722836	CAMK2A	300	6.52273
-16722836	CAMK2B	6800	5.16748
-16722836	CAMK2D	590	6.22907
-16722836	CAMK2G	540	6.26753
-16722836	CAMK4	10000	5
-16722836	CAMKK1	1800	5.7447
-16722836	CAMKK2	4000	5.39793
-16722836	CASK	2800	5.55283
-16722836	CDC2L5	10000	5
-16722836	CDK2	10000	5
-16722836	CDK4-cyclinD3	5000	5.30102
-16722836	CDK5	10000	5
-16722836	CDK7	120	6.92046
-16722836	CDK8	10000	5
-16722836	CDK9	8800	5.05551
-16722836	CDKL1	10000	5
-16722836	CDKL2	1300	5.88602
-16722836	CDKL3	10000	5
-16722836	CDKL5	7300	5.13667
-16722836	CHEK1	3800	5.4202
-16722836	CHEK2	10000	5
-16722836	CLK1	2500	5.60204
-16722836	CLK2	2300	5.63825
-16722836	CLK3	10000	5
-16722836	CLK4	2000	5.69895
-16722836	CSF1R	620	6.20754
-16722836	CSK	5900	5.22914
-16722836	CSNK1A1	10000	5
-16722836	CSNK1D	10000	5
-16722836	CSNK1E	10000	5
-16722836	CSNK1G1	10000	5
-16722836	CSNK1G2	10000	5
-16722836	CSNK1G3	10000	5
-16722836	CSNK2A1	920	6.03616
-16722836	CSNK2A2	120	6.92046
-16722836	DAPK1	16	7.79317
-16722836	DAPK2	29	7.53611
-16722836	DAPK3	1.2	8.88606
-16722836	DCAMKL1	190	6.72102
-16722836	DDR1	1900	5.72122
-16722836	DDR2	950	6.02223
-16722836	DLK	6300	5.20065
-16722836	DMPK	1000	5.99996
-16722836	DRAK2	45	7.34582
-16722836	DYRK1A	10000	5
-16722836	DYRK2	10000	5
-16722836	EGFR(T790M)	10000	5
-16722836	EPHA2	4400	5.35654
-16722836	EPHA3	7100	5.14874
-16722836	EPHA5	10000	5
-16722836	EPHA7	6500	5.18708
-16722836	EPHA8	7700	5.1135
-16722836	EPHB1	1700	5.76953
-16722836	EPHB2	3900	5.40892
-16722836	EPHB3	10000	5
-16722836	ERBB2	10000	5
-16722836	ERBB3	10000	5
-16722836	ERBB4	2000	5.69895
-16722836	ERK1	10000	5
-16722836	ERK2	10000	5
-16722836	ERK3	1200	5.92078
-16722836	ERK5	66	7.1798
-16722836	ERN1	1200	5.92078
-16722836	FAK	42	7.37572
-16722836	FES	530	6.27564
-16722836	FGFR1	280	6.55269
-16722836	FGFR2	470	6.32781
-16722836	FGFR3(G697C)	760	6.11913
-16722836	FGFR4	2000	5.69895
-16722836	FLT1	4300	5.36652
-16722836	FLT3(R834Q)	29	7.53611
-16722836	FYN	38	7.41908
-16722836	GAK	1.1	8.92082
-16722836	GCN2(KinDom2S808G)	100	6.99957
-16722836	GRK4	170	6.7693
-16722836	GSK3B	10000	5
-16722836	HCK	2100	5.67776
-16722836	HIPK2	1000	5.99996
-16722836	HPK1	1300	5.88602
-16722836	IGF1R	2200	5.65756
-16722836	IKK-alpha	830	6.08087
-16722836	IKK-beta	360	6.44358
-16722836	INSR	850	6.07053
-16722836	IRAK1	220	6.65738
-16722836	IRAK3	120	6.92046
-16722836	IRAK4	1200	5.92078
-16722836	ITK	490	6.30972
-16722836	JAK1(JH2domain-pseudokinase)	2000	5.69895
-16722836	JAK2(JH1domain-catalytic)	1.1	8.92082
-16722836	JAK3(JH1domain-catalytic)	74	7.13018
-16722836	JNK1	260	6.58486
-16722836	JNK2	240	6.61961
-16722836	JNK3	200	6.69875
-16722836	KIT(V559D-V654A)	3500	5.45592
-16722836	LCK	72	7.14206
-16722836	LIMK1	940	6.02683
-16722836	LIMK2	7900	5.10237
-16722836	LKB1	310	6.5085
-16722836	LOK	2900	5.53759
-16722836	MAP4K3	1800	5.7447
-16722836	MAPKAPK2	10000	5
-16722836	MARK1	700	6.15484
-16722836	MARK2	3100	5.50862
-16722836	MARK3	300	6.52273
-16722836	MARK4	970	6.01318
-16722836	MEK1	5100	5.29242
-16722836	MEK2	3100	5.50862
-16722836	MEK4	9900	5.00436
-16722836	MEK6	10000	5
-16722836	MELK	2600	5.58501
-16722836	MERTK	820	6.08613
-16722836	MET(Y1235D)	10000	5
-16722836	MKK7	10000	5
-16722836	MKNK1	7300	5.13667
-16722836	MKNK2	380	6.4201
-16722836	MLK1	3200	5.49484
-16722836	MRCKB	10000	5
-16722836	MST1	10000	5
-16722836	MST1R	10000	5
-16722836	MST2	10000	5
-16722836	MST3	10000	5
-16722836	MST4	7500	5.12493
-16722836	MYLK4	130	6.88572
-16722836	NDR1	5800	5.23656
-16722836	NEK1	3400	5.46851
-16722836	NEK2	1700	5.76953
-16722836	NEK7	160	6.79561
-16722836	OSR1	10000	5
-16722836	PAK1	3100	5.50862
-16722836	PAK3	10000	5
-16722836	PAK4	3800	5.4202
-16722836	PAK6	6900	5.16114
-16722836	PAK7	1200	5.92078
-16722836	PDGFRA	2700	5.56862
-16722836	PDPK1	10000	5
-16722836	PHKG2	1600	5.79585
-16722836	PIM1	10000	5
-16722836	PIM2	10000	5
-16722836	PKAC-alpha	10000	5
-16722836	PKMYT1	10000	5
-16722836	PKN1	1100	5.95857
-16722836	PKN2	10000	5
-16722836	PLK1	280	6.55269
-16722836	PLK2	2400	5.61977
-16722836	PLK3	1600	5.79585
-16722836	PLK4	96	7.01728
-16722836	PRKCH	10000	5
-16722836	PRKCI	10000	5
-16722836	PRKCQ	10000	5
-16722836	PRKG1	3800	5.4202
-16722836	PRKR	1100	5.95857
-16722836	PRP4	390	6.40882
-16722836	PYK2	220	6.65738
-16722836	RAF1	10000	5
-16722836	RET(V804M)	150	6.82362
-16722836	RIPK1	5300	5.27572
-16722836	RIPK2	6100	5.21466
-16722836	ROCK1	2100	5.67776
-16722836	ROCK2	2200	5.65756
-16722836	ROS1	600	6.22178
-16722836	RPS6KA5(KinDom.2-C-terminal)	4400	5.35654
-16722836	RSK2(KinDom.1-N-terminal)	8100	5.09151
-16722836	RSK3(KinDom.2-C-terminal)	7700	5.1135
-16722836	S6K1	2000	5.69895
-16722836	SLK	680	6.16743
-16722836	SNRK	230	6.63808
-16722836	SRC	75	7.12436
-16722836	SRPK1	160	6.79561
-16722836	SRPK2	100	6.99957
-16722836	STK16	6.6	8.17393
-16722836	SYK	2700	5.56862
-16722836	TAK1	3100	5.50862
-16722836	TAOK3	1900	5.72122
-16722836	TBK1	92	7.03574
-16722836	TGFBR1	10000	5
-16722836	TGFBR2	1100	5.95857
-16722836	TIE2	1900	5.72122
-16722836	TLK2	2000	5.69895
-16722836	TNIK	10000	5
-16722836	TNK2	64	7.19314
-16722836	TNNI3K	1800	5.7447
-16722836	TRKB	3100	5.50862
-16722836	TRKC	8600	5.0655
-16722836	TTK	450	6.34669
-16722836	TYK2(JH2domain-pseudokinase)	450	6.34669
-16722836	ULK1	270	6.56848
-16722836	ULK2	79	7.10182
-16722836	ULK3	290	6.53745
-16722836	VEGFR2	5200	5.28399
-16722836	VRK2	10000	5
-16722836	WEE1	390	6.40882
-16722836	WEE2	6000	5.22184
-16722836	YANK1	10000	5
-16722836	YSK1	7200	5.14266
-16722836	ZAK	650	6.18702
-16722836	ZAP70	3800	5.4202
-16722836	p38-alpha	10000	5
-16722836	p38-beta	10000	5
-16722836	p38-delta	10000	5
-16722836	p38-gamma	10000	5
-16725726	AAK1	10000	5
-16725726	ABL1p	10000	5
-16725726	ABL2	10000	5
-16725726	ACVR1	10000	5
-16725726	ACVR2A	10000	5
-16725726	ACVR2B	10000	5
-16725726	ACVRL1	10000	5
-16725726	AKT1	2.2	8.63827
-16725726	AKT2	2.1	8.65758
-16725726	ALK	10000	5
-16725726	AMPK-alpha1	10000	5
-16725726	AMPK-alpha2	10000	5
-16725726	ASK1	10000	5
-16725726	AURKA	10000	5
-16725726	AURKB	10000	5
-16725726	AURKC	10000	5
-16725726	AXL	10000	5
-16725726	BIKE	10000	5
-16725726	BMPR1B	10000	5
-16725726	BMPR2	10000	5
-16725726	BMX	10000	5
-16725726	BRAF(V600E)	10000	5
-16725726	BRK	10000	5
-16725726	CAMK1	10000	5
-16725726	CAMK1D	2500	5.60204
-16725726	CAMK1G	10000	5
-16725726	CAMK2A	10000	5
-16725726	CAMK2B	10000	5
-16725726	CAMK2D	10000	5
-16725726	CAMK2G	10000	5
-16725726	CAMK4	370	6.43168
-16725726	CAMKK1	10000	5
-16725726	CAMKK2	10000	5
-16725726	CASK	10000	5
-16725726	CDC2L5	10000	5
-16725726	CDK2	10000	5
-16725726	CDK4-cyclinD3	10000	5
-16725726	CDK5	10000	5
-16725726	CDK7	10000	5
-16725726	CDK8	10000	5
-16725726	CDK9	10000	5
-16725726	CDKL1	10000	5
-16725726	CDKL2	10000	5
-16725726	CDKL3	10000	5
-16725726	CDKL5	10000	5
-16725726	CHEK1	10000	5
-16725726	CHEK2	5300	5.27572
-16725726	CLK1	10000	5
-16725726	CLK2	730	6.13662
-16725726	CLK3	10000	5
-16725726	CLK4	10000	5
-16725726	CSF1R	10000	5
-16725726	CSK	10000	5
-16725726	CSNK1A1	10000	5
-16725726	CSNK1D	10000	5
-16725726	CSNK1E	10000	5
-16725726	CSNK1G1	10000	5
-16725726	CSNK1G2	10000	5
-16725726	CSNK1G3	10000	5
-16725726	CSNK2A1	10000	5
-16725726	CSNK2A2	10000	5
-16725726	DAPK1	3000	5.52286
-16725726	DAPK2	10000	5
-16725726	DAPK3	560	6.25173
-16725726	DCAMKL1	2400	5.61977
-16725726	DDR1	10000	5
-16725726	DDR2	10000	5
-16725726	DLK	10000	5
-16725726	DMPK	10000	5
-16725726	DRAK2	10000	5
-16725726	DYRK1A	10000	5
-16725726	DYRK2	10000	5
-16725726	EGFR(T790M)	10000	5
-16725726	EPHA2	10000	5
-16725726	EPHA3	10000	5
-16725726	EPHA5	10000	5
-16725726	EPHA7	10000	5
-16725726	EPHA8	10000	5
-16725726	EPHB1	10000	5
-16725726	EPHB2	10000	5
-16725726	EPHB3	10000	5
-16725726	ERBB2	10000	5
-16725726	ERBB3	10000	5
-16725726	ERBB4	10000	5
-16725726	ERK1	10000	5
-16725726	ERK2	10000	5
-16725726	ERK3	10000	5
-16725726	ERK5	10000	5
-16725726	ERN1	10000	5
-16725726	FAK	10000	5
-16725726	FES	10000	5
-16725726	FGFR1	10000	5
-16725726	FGFR2	10000	5
-16725726	FGFR3(G697C)	10000	5
-16725726	FGFR4	10000	5
-16725726	FLT1	10000	5
-16725726	FLT3(R834Q)	10000	5
-16725726	FYN	10000	5
-16725726	GAK	10000	5
-16725726	GCN2(KinDom2S808G)	10000	5
-16725726	GRK4	10000	5
-16725726	GSK3B	100	6.99957
-16725726	HCK	10000	5
-16725726	HIPK2	390	6.40882
-16725726	HPK1	10000	5
-16725726	IGF1R	10000	5
-16725726	IKK-alpha	10000	5
-16725726	IKK-beta	10000	5
-16725726	INSR	10000	5
-16725726	IRAK1	10000	5
-16725726	IRAK3	10000	5
-16725726	IRAK4	10000	5
-16725726	ITK	10000	5
-16725726	JAK1(JH2domain-pseudokinase)	10000	5
-16725726	JAK2(JH1domain-catalytic)	10000	5
-16725726	JAK3(JH1domain-catalytic)	10000	5
-16725726	JNK1	10000	5
-16725726	JNK2	10000	5
-16725726	JNK3	10000	5
-16725726	KIT(V559D-V654A)	10000	5
-16725726	LCK	10000	5
-16725726	LIMK1	10000	5
-16725726	LIMK2	10000	5
-16725726	LKB1	10000	5
-16725726	LOK	10000	5
-16725726	MAP4K3	10000	5
-16725726	MAPKAPK2	10000	5
-16725726	MARK1	10000	5
-16725726	MARK2	720	6.14261
-16725726	MARK3	10000	5
-16725726	MARK4	10000	5
-16725726	MEK1	10000	5
-16725726	MEK2	10000	5
-16725726	MEK4	10000	5
-16725726	MEK6	10000	5
-16725726	MELK	890	6.05056
-16725726	MERTK	10000	5
-16725726	MET(Y1235D)	10000	5
-16725726	MKK7	10000	5
-16725726	MKNK1	10000	5
-16725726	MKNK2	10000	5
-16725726	MLK1	10000	5
-16725726	MRCKB	10000	5
-16725726	MST1	10000	5
-16725726	MST1R	10000	5
-16725726	MST2	10000	5
-16725726	MST3	10000	5
-16725726	MST4	5400	5.2676
-16725726	MYLK4	10000	5
-16725726	NDR1	10000	5
-16725726	NEK1	10000	5
-16725726	NEK2	10000	5
-16725726	NEK7	10000	5
-16725726	OSR1	10000	5
-16725726	PAK1	550	6.25956
-16725726	PAK3	10000	5
-16725726	PAK4	18	7.74232
-16725726	PAK6	21	7.67572
-16725726	PAK7	8.9	8.04576
-16725726	PDGFRA	10000	5
-16725726	PDPK1	10000	5
-16725726	PHKG2	10000	5
-16725726	PIM1	940	6.02683
-16725726	PIM2	680	6.16743
-16725726	PKAC-alpha	19	7.71897
-16725726	PKMYT1	10000	5
-16725726	PKN1	34	7.46725
-16725726	PKN2	3100	5.50862
-16725726	PLK1	10000	5
-16725726	PLK2	10000	5
-16725726	PLK3	10000	5
-16725726	PLK4	10000	5
-16725726	PRKCH	2.4	8.60206
-16725726	PRKCI	250	6.60189
-16725726	PRKCQ	16	7.79317
-16725726	PRKG1	210	6.67757
-16725726	PRKR	2000	5.69895
-16725726	PRP4	10000	5
-16725726	PYK2	10000	5
-16725726	RAF1	10000	5
-16725726	RET(V804M)	10000	5
-16725726	RIPK1	10000	5
-16725726	RIPK2	10000	5
-16725726	ROCK1	280	6.55269
-16725726	ROCK2	200	6.69875
-16725726	ROS1	10000	5
-16725726	RPS6KA5(KinDom.2-C-terminal)	10000	5
-16725726	RSK2(KinDom.1-N-terminal)	10000	5
-16725726	RSK3(KinDom.2-C-terminal)	10000	5
-16725726	S6K1	10000	5
-16725726	SLK	10000	5
-16725726	SNRK	10000	5
-16725726	SRC	10000	5
-16725726	SRPK1	10000	5
-16725726	SRPK2	10000	5
-16725726	STK16	10000	5
-16725726	SYK	10000	5
-16725726	TAK1	10000	5
-16725726	TAOK3	9300	5.03151
-16725726	TBK1	10000	5
-16725726	TGFBR1	10000	5
-16725726	TGFBR2	10000	5
-16725726	TIE2	10000	5
-16725726	TLK2	10000	5
-16725726	TNIK	10000	5
-16725726	TNK2	10000	5
-16725726	TNNI3K	10000	5
-16725726	TRKB	10000	5
-16725726	TRKC	10000	5
-16725726	TTK	10000	5
-16725726	TYK2(JH2domain-pseudokinase)	10000	5
-16725726	ULK1	5900	5.22914
-16725726	ULK2	2300	5.63825
-16725726	ULK3	10000	5
-16725726	VEGFR2	10000	5
-16725726	VRK2	10000	5
-16725726	WEE1	10000	5
-16725726	WEE2	10000	5
-16725726	YANK1	10000	5
-16725726	YSK1	10000	5
-16725726	ZAK	10000	5
-16725726	ZAP70	10000	5
-16725726	p38-alpha	10000	5
-16725726	p38-beta	10000	5
-16725726	p38-delta	10000	5
-16725726	p38-gamma	10000	5
-17755052	AAK1	9100	5.04095
-17755052	ABL1p	10000	5
-17755052	ABL2	10000	5
-17755052	ACVR1	10000	5
-17755052	ACVR2A	10000	5
-17755052	ACVR2B	10000	5
-17755052	ACVRL1	10000	5
-17755052	AKT1	10000	5
-17755052	AKT2	10000	5
-17755052	ALK	10000	5
-17755052	AMPK-alpha1	10000	5
-17755052	AMPK-alpha2	10000	5
-17755052	ASK1	10000	5
-17755052	AURKA	10000	5
-17755052	AURKB	10000	5
-17755052	AURKC	10000	5
-17755052	AXL	10000	5
-17755052	BIKE	10000	5
-17755052	BMPR1B	10000	5
-17755052	BMPR2	10000	5
-17755052	BMX	10000	5
-17755052	BRAF(V600E)	10000	5
-17755052	BRK	10000	5
-17755052	CAMK1	4700	5.32789
-17755052	CAMK1D	10000	5
-17755052	CAMK1G	6800	5.16748
-17755052	CAMK2A	10000	5
-17755052	CAMK2B	10000	5
-17755052	CAMK2D	10000	5
-17755052	CAMK2G	10000	5
-17755052	CAMK4	10000	5
-17755052	CAMKK1	10000	5
-17755052	CAMKK2	10000	5
-17755052	CASK	10000	5
-17755052	CDC2L5	10000	5
-17755052	CDK2	10000	5
-17755052	CDK4-cyclinD3	10000	5
-17755052	CDK5	10000	5
-17755052	CDK7	10000	5
-17755052	CDK8	10000	5
-17755052	CDK9	10000	5
-17755052	CDKL1	10000	5
-17755052	CDKL2	10000	5
-17755052	CDKL3	10000	5
-17755052	CDKL5	10000	5
-17755052	CHEK1	10000	5
-17755052	CHEK2	10000	5
-17755052	CLK1	1100	5.95857
-17755052	CLK2	600	6.22178
-17755052	CLK3	10000	5
-17755052	CLK4	1500	5.82388
-17755052	CSF1R	10000	5
-17755052	CSK	10000	5
-17755052	CSNK1A1	10000	5
-17755052	CSNK1D	1200	5.92078
-17755052	CSNK1E	1200	5.92078
-17755052	CSNK1G1	10000	5
-17755052	CSNK1G2	10000	5
-17755052	CSNK1G3	10000	5
-17755052	CSNK2A1	10000	5
-17755052	CSNK2A2	2400	5.61977
-17755052	DAPK1	4000	5.39793
-17755052	DAPK2	10000	5
-17755052	DAPK3	1800	5.7447
-17755052	DCAMKL1	10000	5
-17755052	DDR1	10000	5
-17755052	DDR2	10000	5
-17755052	DLK	10000	5
-17755052	DMPK	10000	5
-17755052	DRAK2	10000	5
-17755052	DYRK1A	10000	5
-17755052	DYRK2	7600	5.11918
-17755052	EGFR(T790M)	10000	5
-17755052	EPHA2	10000	5
-17755052	EPHA3	10000	5
-17755052	EPHA5	10000	5
-17755052	EPHA7	10000	5
-17755052	EPHA8	10000	5
-17755052	EPHB1	10000	5
-17755052	EPHB2	10000	5
-17755052	EPHB3	10000	5
-17755052	ERBB2	10000	5
-17755052	ERBB3	10000	5
-17755052	ERBB4	10000	5
-17755052	ERK1	10000	5
-17755052	ERK2	10000	5
-17755052	ERK3	10000	5
-17755052	ERK5	10000	5
-17755052	ERN1	10000	5
-17755052	FAK	10000	5
-17755052	FES	10000	5
-17755052	FGFR1	10000	5
-17755052	FGFR2	10000	5
-17755052	FGFR3(G697C)	10000	5
-17755052	FGFR4	10000	5
-17755052	FLT1	10000	5
-17755052	FLT3(R834Q)	10000	5
-17755052	FYN	10000	5
-17755052	GAK	2700	5.56862
-17755052	GCN2(KinDom2S808G)	10000	5
-17755052	GRK4	10000	5
-17755052	GSK3B	10000	5
-17755052	HCK	10000	5
-17755052	HIPK2	520	6.28391
-17755052	HPK1	10000	5
-17755052	IGF1R	10000	5
-17755052	IKK-alpha	10000	5
-17755052	IKK-beta	10000	5
-17755052	INSR	10000	5
-17755052	IRAK1	10000	5
-17755052	IRAK3	1700	5.76953
-17755052	IRAK4	10000	5
-17755052	ITK	10000	5
-17755052	JAK1(JH2domain-pseudokinase)	10000	5
-17755052	JAK2(JH1domain-catalytic)	10000	5
-17755052	JAK3(JH1domain-catalytic)	10000	5
-17755052	JNK1	1500	5.82388
-17755052	JNK2	1800	5.7447
-17755052	JNK3	560	6.25173
-17755052	KIT(V559D-V654A)	10000	5
-17755052	LCK	10000	5
-17755052	LIMK1	10000	5
-17755052	LIMK2	10000	5
-17755052	LKB1	10000	5
-17755052	LOK	10000	5
-17755052	MAP4K3	10000	5
-17755052	MAPKAPK2	10000	5
-17755052	MARK1	10000	5
-17755052	MARK2	10000	5
-17755052	MARK3	10000	5
-17755052	MARK4	10000	5
-17755052	MEK1	10000	5
-17755052	MEK2	10000	5
-17755052	MEK4	10000	5
-17755052	MEK6	10000	5
-17755052	MELK	5700	5.24412
-17755052	MERTK	10000	5
-17755052	MET(Y1235D)	10000	5
-17755052	MKK7	10000	5
-17755052	MKNK1	10000	5
-17755052	MKNK2	10000	5
-17755052	MLK1	10000	5
-17755052	MRCKB	10000	5
-17755052	MST1	10000	5
-17755052	MST1R	10000	5
-17755052	MST2	10000	5
-17755052	MST3	10000	5
-17755052	MST4	10000	5
-17755052	MYLK4	780	6.10785
-17755052	NDR1	10000	5
-17755052	NEK1	10000	5
-17755052	NEK2	10000	5
-17755052	NEK7	10000	5
-17755052	OSR1	10000	5
-17755052	PAK1	10000	5
-17755052	PAK3	10000	5
-17755052	PAK4	10000	5
-17755052	PAK6	10000	5
-17755052	PAK7	10000	5
-17755052	PDGFRA	10000	5
-17755052	PDPK1	10000	5
-17755052	PHKG2	10000	5
-17755052	PIM1	10000	5
-17755052	PIM2	10000	5
-17755052	PKAC-alpha	10000	5
-17755052	PKMYT1	10000	5
-17755052	PKN1	10000	5
-17755052	PKN2	10000	5
-17755052	PLK1	10000	5
-17755052	PLK2	10000	5
-17755052	PLK3	10000	5
-17755052	PLK4	2600	5.58501
-17755052	PRKCH	10000	5
-17755052	PRKCI	10000	5
-17755052	PRKCQ	10000	5
-17755052	PRKG1	10000	5
-17755052	PRKR	10000	5
-17755052	PRP4	10000	5
-17755052	PYK2	10000	5
-17755052	RAF1	10000	5
-17755052	RET(V804M)	10000	5
-17755052	RIPK1	10000	5
-17755052	RIPK2	10000	5
-17755052	ROCK1	10000	5
-17755052	ROCK2	10000	5
-17755052	ROS1	10000	5
-17755052	RPS6KA5(KinDom.2-C-terminal)	10000	5
-17755052	RSK2(KinDom.1-N-terminal)	3000	5.52286
-17755052	RSK3(KinDom.2-C-terminal)	10000	5
-17755052	S6K1	10000	5
-17755052	SLK	10000	5
-17755052	SNRK	10000	5
-17755052	SRC	10000	5
-17755052	SRPK1	10000	5
-17755052	SRPK2	10000	5
-17755052	STK16	1100	5.95857
-17755052	SYK	10000	5
-17755052	TAK1	10000	5
-17755052	TAOK3	10000	5
-17755052	TBK1	10000	5
-17755052	TGFBR1	10000	5
-17755052	TGFBR2	10000	5
-17755052	TIE2	10000	5
-17755052	TLK2	10000	5
-17755052	TNIK	10000	5
-17755052	TNK2	10000	5
-17755052	TNNI3K	10000	5
-17755052	TRKB	10000	5
-17755052	TRKC	10000	5
-17755052	TTK	4300	5.36652
-17755052	TYK2(JH2domain-pseudokinase)	10000	5
-17755052	ULK1	10000	5
-17755052	ULK2	10000	5
-17755052	ULK3	10000	5
-17755052	VEGFR2	10000	5
-17755052	VRK2	10000	5
-17755052	WEE1	10000	5
-17755052	WEE2	10000	5
-17755052	YANK1	10000	5
-17755052	YSK1	10000	5
-17755052	ZAK	10000	5
-17755052	ZAP70	10000	5
-17755052	p38-alpha	10000	5
-17755052	p38-beta	10000	5
-17755052	p38-delta	10000	5
-17755052	p38-gamma	10000	5
-24180719	AAK1	10000	5
-24180719	ABL1p	10000	5
-24180719	ABL2	2700	5.56862
-24180719	ACVR1	10000	5
-24180719	ACVR2A	10000	5
-24180719	ACVR2B	3200	5.49484
-24180719	ACVRL1	10000	5
-24180719	AKT1	10000	5
-24180719	AKT2	10000	5
-24180719	ALK	10000	5
-24180719	AMPK-alpha1	10000	5
-24180719	AMPK-alpha2	10000	5
-24180719	ASK1	10000	5
-24180719	AURKA	10000	5
-24180719	AURKB	2300	5.63825
-24180719	AURKC	2500	5.60204
-24180719	AXL	10000	5
-24180719	BIKE	10000	5
-24180719	BMPR1B	3100	5.50862
-24180719	BMPR2	10000	5
-24180719	BMX	10000	5
-24180719	BRAF(V600E)	330	6.48135
-24180719	BRK	48	7.31785
-24180719	CAMK1	1900	5.72122
-24180719	CAMK1D	10000	5
-24180719	CAMK1G	10000	5
-24180719	CAMK2A	10000	5
-24180719	CAMK2B	10000	5
-24180719	CAMK2D	10000	5
-24180719	CAMK2G	10000	5
-24180719	CAMK4	10000	5
-24180719	CAMKK1	10000	5
-24180719	CAMKK2	10000	5
-24180719	CASK	10000	5
-24180719	CDC2L5	10000	5
-24180719	CDK2	10000	5
-24180719	CDK4-cyclinD3	10000	5
-24180719	CDK5	10000	5
-24180719	CDK7	10000	5
-24180719	CDK8	1900	5.72122
-24180719	CDK9	10000	5
-24180719	CDKL1	10000	5
-24180719	CDKL2	10000	5
-24180719	CDKL3	10000	5
-24180719	CDKL5	10000	5
-24180719	CHEK1	10000	5
-24180719	CHEK2	10000	5
-24180719	CLK1	6600	5.18045
-24180719	CLK2	2600	5.58501
-24180719	CLK3	10000	5
-24180719	CLK4	10000	5
-24180719	CSF1R	2700	5.56862
-24180719	CSK	2200	5.65756
-24180719	CSNK1A1	10000	5
-24180719	CSNK1D	10000	5
-24180719	CSNK1E	10000	5
-24180719	CSNK1G1	10000	5
-24180719	CSNK1G2	4100	5.38721
-24180719	CSNK1G3	10000	5
-24180719	CSNK2A1	10000	5
-24180719	CSNK2A2	10000	5
-24180719	DAPK1	10000	5
-24180719	DAPK2	10000	5
-24180719	DAPK3	10000	5
-24180719	DCAMKL1	8100	5.09151
-24180719	DDR1	2400	5.61977
-24180719	DDR2	4100	5.38721
-24180719	DLK	10000	5
-24180719	DMPK	10000	5
-24180719	DRAK2	10000	5
-24180719	DYRK1A	10000	5
-24180719	DYRK2	2700	5.56862
-24180719	EGFR(T790M)	10000	5
-24180719	EPHA2	10000	5
-24180719	EPHA3	10000	5
-24180719	EPHA5	10000	5
-24180719	EPHA7	10000	5
-24180719	EPHA8	10000	5
-24180719	EPHB1	10000	5
-24180719	EPHB2	10000	5
-24180719	EPHB3	10000	5
-24180719	ERBB2	10000	5
-24180719	ERBB3	10000	5
-24180719	ERBB4	10000	5
-24180719	ERK1	10000	5
-24180719	ERK2	10000	5
-24180719	ERK3	10000	5
-24180719	ERK5	10000	5
-24180719	ERN1	10000	5
-24180719	FAK	10000	5
-24180719	FES	3600	5.44369
-24180719	FGFR1	5300	5.27572
-24180719	FGFR2	3100	5.50862
-24180719	FGFR3(G697C)	10000	5
-24180719	FGFR4	10000	5
-24180719	FLT1	1900	5.72122
-24180719	FLT3(R834Q)	6500	5.18708
-24180719	FYN	2300	5.63825
-24180719	GAK	10000	5
-24180719	GCN2(KinDom2S808G)	1300	5.88602
-24180719	GRK4	10000	5
-24180719	GSK3B	10000	5
-24180719	HCK	2700	5.56862
-24180719	HIPK2	5000	5.30102
-24180719	HPK1	10000	5
-24180719	IGF1R	10000	5
-24180719	IKK-alpha	10000	5
-24180719	IKK-beta	10000	5
-24180719	INSR	10000	5
-24180719	IRAK1	10000	5
-24180719	IRAK3	10000	5
-24180719	IRAK4	10000	5
-24180719	ITK	10000	5
-24180719	JAK1(JH2domain-pseudokinase)	10000	5
-24180719	JAK2(JH1domain-catalytic)	10000	5
-24180719	JAK3(JH1domain-catalytic)	10000	5
-24180719	JNK1	10000	5
-24180719	JNK2	10000	5
-24180719	JNK3	10000	5
-24180719	KIT(V559D-V654A)	10000	5
-24180719	LCK	1800	5.7447
-24180719	LIMK1	2400	5.61977
-24180719	LIMK2	620	6.20754
-24180719	LKB1	10000	5
-24180719	LOK	10000	5
-24180719	MAP4K3	10000	5
-24180719	MAPKAPK2	10000	5
-24180719	MARK1	10000	5
-24180719	MARK2	10000	5
-24180719	MARK3	10000	5
-24180719	MARK4	10000	5
-24180719	MEK1	550	6.25956
-24180719	MEK2	1100	5.95857
-24180719	MEK4	190	6.72102
-24180719	MEK6	10000	5
-24180719	MELK	10000	5
-24180719	MERTK	10000	5
-24180719	MET(Y1235D)	10000	5
-24180719	MKK7	10000	5
-24180719	MKNK1	10000	5
-24180719	MKNK2	10000	5
-24180719	MLK1	10000	5
-24180719	MRCKB	10000	5
-24180719	MST1	10000	5
-24180719	MST1R	10000	5
-24180719	MST2	10000	5
-24180719	MST3	10000	5
-24180719	MST4	10000	5
-24180719	MYLK4	3400	5.46851
-24180719	NDR1	10000	5
-24180719	NEK1	10000	5
-24180719	NEK2	5000	5.30102
-24180719	NEK7	10000	5
-24180719	OSR1	3900	5.40892
-24180719	PAK1	1400	5.85384
-24180719	PAK3	10000	5
-24180719	PAK4	10000	5
-24180719	PAK6	10000	5
-24180719	PAK7	10000	5
-24180719	PDGFRA	190	6.72102
-24180719	PDPK1	10000	5
-24180719	PHKG2	10000	5
-24180719	PIM1	10000	5
-24180719	PIM2	10000	5
-24180719	PKAC-alpha	10000	5
-24180719	PKMYT1	10000	5
-24180719	PKN1	10000	5
-24180719	PKN2	10000	5
-24180719	PLK1	10000	5
-24180719	PLK2	10000	5
-24180719	PLK3	10000	5
-24180719	PLK4	3500	5.45592
-24180719	PRKCH	10000	5
-24180719	PRKCI	10000	5
-24180719	PRKCQ	10000	5
-24180719	PRKG1	10000	5
-24180719	PRKR	10000	5
-24180719	PRP4	10000	5
-24180719	PYK2	10000	5
-24180719	RAF1	170	6.7693
-24180719	RET(V804M)	10000	5
-24180719	RIPK1	5100	5.29242
-24180719	RIPK2	430	6.36643
-24180719	ROCK1	10000	5
-24180719	ROCK2	10000	5
-24180719	ROS1	10000	5
-24180719	RPS6KA5(KinDom.2-C-terminal)	10000	5
-24180719	RSK2(KinDom.1-N-terminal)	10000	5
-24180719	RSK3(KinDom.2-C-terminal)	10000	5
-24180719	S6K1	10000	5
-24180719	SLK	5100	5.29242
-24180719	SNRK	10000	5
-24180719	SRC	4700	5.32789
-24180719	SRPK1	10000	5
-24180719	SRPK2	10000	5
-24180719	STK16	1900	5.72122
-24180719	SYK	10000	5
-24180719	TAK1	10000	5
-24180719	TAOK3	10000	5
-24180719	TBK1	10000	5
-24180719	TGFBR1	10000	5
-24180719	TGFBR2	890	6.05056
-24180719	TIE2	10000	5
-24180719	TLK2	10000	5
-24180719	TNIK	2500	5.60204
-24180719	TNK2	1100	5.95857
-24180719	TNNI3K	10000	5
-24180719	TRKB	10000	5
-24180719	TRKC	10000	5
-24180719	TTK	10000	5
-24180719	TYK2(JH2domain-pseudokinase)	10000	5
-24180719	ULK1	10000	5
-24180719	ULK2	10000	5
-24180719	ULK3	10000	5
-24180719	VEGFR2	2100	5.67776
-24180719	VRK2	10000	5
-24180719	WEE1	10000	5
-24180719	WEE2	10000	5
-24180719	YANK1	10000	5
-24180719	YSK1	10000	5
-24180719	ZAK	41	7.38616
-24180719	ZAP70	10000	5
-24180719	p38-alpha	10000	5
-24180719	p38-beta	10000	5
-24180719	p38-delta	10000	5
-24180719	p38-gamma	10000	5
-24779724	AAK1	10000	5
-24779724	ABL1p	10000	5
-24779724	ABL2	10000	5
-24779724	ACVR1	10000	5
-24779724	ACVR2A	10000	5
-24779724	ACVR2B	10000	5
-24779724	ACVRL1	10000	5
-24779724	AKT1	10000	5
-24779724	AKT2	10000	5
-24779724	ALK	10000	5
-24779724	AMPK-alpha1	10000	5
-24779724	AMPK-alpha2	10000	5
-24779724	ASK1	10000	5
-24779724	AURKA	10000	5
-24779724	AURKB	10000	5
-24779724	AURKC	10000	5
-24779724	AXL	10000	5
-24779724	BIKE	10000	5
-24779724	BMPR1B	10000	5
-24779724	BMPR2	10000	5
-24779724	BMX	10000	5
-24779724	BRAF(V600E)	10000	5
-24779724	BRK	10000	5
-24779724	CAMK1	10000	5
-24779724	CAMK1D	10000	5
-24779724	CAMK1G	10000	5
-24779724	CAMK2A	10000	5
-24779724	CAMK2B	10000	5
-24779724	CAMK2D	10000	5
-24779724	CAMK2G	10000	5
-24779724	CAMK4	10000	5
-24779724	CAMKK1	10000	5
-24779724	CAMKK2	10000	5
-24779724	CASK	10000	5
-24779724	CDC2L5	10000	5
-24779724	CDK2	10000	5
-24779724	CDK4-cyclinD3	10000	5
-24779724	CDK5	10000	5
-24779724	CDK7	10000	5
-24779724	CDK8	10000	5
-24779724	CDK9	10000	5
-24779724	CDKL1	10000	5
-24779724	CDKL2	10000	5
-24779724	CDKL3	10000	5
-24779724	CDKL5	10000	5
-24779724	CHEK1	10000	5
-24779724	CHEK2	10000	5
-24779724	CLK1	10000	5
-24779724	CLK2	10000	5
-24779724	CLK3	10000	5
-24779724	CLK4	10000	5
-24779724	CSF1R	10000	5
-24779724	CSK	10000	5
-24779724	CSNK1A1	10000	5
-24779724	CSNK1D	10000	5
-24779724	CSNK1E	10000	5
-24779724	CSNK1G1	10000	5
-24779724	CSNK1G2	10000	5
-24779724	CSNK1G3	10000	5
-24779724	CSNK2A1	10000	5
-24779724	CSNK2A2	10000	5
-24779724	DAPK1	10000	5
-24779724	DAPK2	10000	5
-24779724	DAPK3	10000	5
-24779724	DCAMKL1	10000	5
-24779724	DDR1	10000	5
-24779724	DDR2	10000	5
-24779724	DLK	10000	5
-24779724	DMPK	10000	5
-24779724	DRAK2	10000	5
-24779724	DYRK1A	780	6.10785
-24779724	DYRK2	10000	5
-24779724	EGFR(T790M)	10000	5
-24779724	EPHA2	10000	5
-24779724	EPHA3	10000	5
-24779724	EPHA5	10000	5
-24779724	EPHA7	10000	5
-24779724	EPHA8	10000	5
-24779724	EPHB1	10000	5
-24779724	EPHB2	10000	5
-24779724	EPHB3	10000	5
-24779724	ERBB2	10000	5
-24779724	ERBB3	10000	5
-24779724	ERBB4	10000	5
-24779724	ERK1	10000	5
-24779724	ERK2	10000	5
-24779724	ERK3	10000	5
-24779724	ERK5	10000	5
-24779724	ERN1	10000	5
-24779724	FAK	10000	5
-24779724	FES	10000	5
-24779724	FGFR1	10000	5
-24779724	FGFR2	10000	5
-24779724	FGFR3(G697C)	10000	5
-24779724	FGFR4	10000	5
-24779724	FLT1	10000	5
-24779724	FLT3(R834Q)	10000	5
-24779724	FYN	10000	5
-24779724	GAK	10000	5
-24779724	GCN2(KinDom2S808G)	10000	5
-24779724	GRK4	10000	5
-24779724	GSK3B	10000	5
-24779724	HCK	10000	5
-24779724	HIPK2	10000	5
-24779724	HPK1	10000	5
-24779724	IGF1R	10000	5
-24779724	IKK-alpha	10000	5
-24779724	IKK-beta	10000	5
-24779724	INSR	10000	5
-24779724	IRAK1	10000	5
-24779724	IRAK3	10000	5
-24779724	IRAK4	10000	5
-24779724	ITK	10000	5
-24779724	JAK1(JH2domain-pseudokinase)	10000	5
-24779724	JAK2(JH1domain-catalytic)	10000	5
-24779724	JAK3(JH1domain-catalytic)	10000	5
-24779724	JNK1	4200	5.37674
-24779724	JNK2	10000	5
-24779724	JNK3	1900	5.72122
-24779724	KIT(V559D-V654A)	10000	5
-24779724	LCK	10000	5
-24779724	LIMK1	10000	5
-24779724	LIMK2	10000	5
-24779724	LKB1	10000	5
-24779724	LOK	10000	5
-24779724	MAP4K3	10000	5
-24779724	MAPKAPK2	10000	5
-24779724	MARK1	10000	5
-24779724	MARK2	10000	5
-24779724	MARK3	10000	5
-24779724	MARK4	10000	5
-24779724	MEK1	10000	5
-24779724	MEK2	10000	5
-24779724	MEK4	10000	5
-24779724	MEK6	10000	5
-24779724	MELK	10000	5
-24779724	MERTK	10000	5
-24779724	MET(Y1235D)	3.9	8.39794
-24779724	MKK7	10000	5
-24779724	MKNK1	10000	5
-24779724	MKNK2	10000	5
-24779724	MLK1	10000	5
-24779724	MRCKB	10000	5
-24779724	MST1	10000	5
-24779724	MST1R	10000	5
-24779724	MST2	10000	5
-24779724	MST3	10000	5
-24779724	MST4	10000	5
-24779724	MYLK4	10000	5
-24779724	NDR1	10000	5
-24779724	NEK1	10000	5
-24779724	NEK2	10000	5
-24779724	NEK7	10000	5
-24779724	OSR1	10000	5
-24779724	PAK1	10000	5
-24779724	PAK3	10000	5
-24779724	PAK4	10000	5
-24779724	PAK6	10000	5
-24779724	PAK7	10000	5
-24779724	PDGFRA	10000	5
-24779724	PDPK1	10000	5
-24779724	PHKG2	10000	5
-24779724	PIM1	10000	5
-24779724	PIM2	10000	5
-24779724	PKAC-alpha	10000	5
-24779724	PKMYT1	10000	5
-24779724	PKN1	10000	5
-24779724	PKN2	10000	5
-24779724	PLK1	10000	5
-24779724	PLK2	10000	5
-24779724	PLK3	10000	5
-24779724	PLK4	10000	5
-24779724	PRKCH	10000	5
-24779724	PRKCI	10000	5
-24779724	PRKCQ	10000	5
-24779724	PRKG1	10000	5
-24779724	PRKR	10000	5
-24779724	PRP4	10000	5
-24779724	PYK2	10000	5
-24779724	RAF1	10000	5
-24779724	RET(V804M)	10000	5
-24779724	RIPK1	10000	5
-24779724	RIPK2	10000	5
-24779724	ROCK1	10000	5
-24779724	ROCK2	10000	5
-24779724	ROS1	10000	5
-24779724	RPS6KA5(KinDom.2-C-terminal)	10000	5
-24779724	RSK2(KinDom.1-N-terminal)	10000	5
-24779724	RSK3(KinDom.2-C-terminal)	10000	5
-24779724	S6K1	10000	5
-24779724	SLK	10000	5
-24779724	SNRK	10000	5
-24779724	SRC	10000	5
-24779724	SRPK1	10000	5
-24779724	SRPK2	10000	5
-24779724	STK16	10000	5
-24779724	SYK	10000	5
-24779724	TAK1	10000	5
-24779724	TAOK3	10000	5
-24779724	TBK1	10000	5
-24779724	TGFBR1	10000	5
-24779724	TGFBR2	10000	5
-24779724	TIE2	10000	5
-24779724	TLK2	10000	5
-24779724	TNIK	10000	5
-24779724	TNK2	10000	5
-24779724	TNNI3K	10000	5
-24779724	TRKB	10000	5
-24779724	TRKC	10000	5
-24779724	TTK	10000	5
-24779724	TYK2(JH2domain-pseudokinase)	10000	5
-24779724	ULK1	10000	5
-24779724	ULK2	10000	5
-24779724	ULK3	10000	5
-24779724	VEGFR2	10000	5
-24779724	VRK2	10000	5
-24779724	WEE1	10000	5
-24779724	WEE2	10000	5
-24779724	YANK1	10000	5
-24779724	YSK1	10000	5
-24779724	ZAK	10000	5
-24779724	ZAP70	10000	5
-24779724	p38-alpha	10000	5
-24779724	p38-beta	10000	5
-24779724	p38-delta	10000	5
-24779724	p38-gamma	10000	5
-24889392	AAK1	10000	5
-24889392	ABL1p	10000	5
-24889392	ABL2	10000	5
-24889392	ACVR1	10000	5
-24889392	ACVR2A	10000	5
-24889392	ACVR2B	10000	5
-24889392	ACVRL1	10000	5
-24889392	AKT1	10000	5
-24889392	AKT2	10000	5
-24889392	ALK	10000	5
-24889392	AMPK-alpha1	10000	5
-24889392	AMPK-alpha2	10000	5
-24889392	ASK1	10000	5
-24889392	AURKA	10000	5
-24889392	AURKB	10000	5
-24889392	AURKC	10000	5
-24889392	AXL	10000	5
-24889392	BIKE	10000	5
-24889392	BMPR1B	10000	5
-24889392	BMPR2	10000	5
-24889392	BMX	10000	5
-24889392	BRAF(V600E)	10000	5
-24889392	BRK	10000	5
-24889392	CAMK1	10000	5
-24889392	CAMK1D	10000	5
-24889392	CAMK1G	10000	5
-24889392	CAMK2A	10000	5
-24889392	CAMK2B	10000	5
-24889392	CAMK2D	10000	5
-24889392	CAMK2G	10000	5
-24889392	CAMK4	10000	5
-24889392	CAMKK1	10000	5
-24889392	CAMKK2	10000	5
-24889392	CASK	10000	5
-24889392	CDC2L5	10000	5
-24889392	CDK2	10000	5
-24889392	CDK4-cyclinD3	10000	5
-24889392	CDK5	10000	5
-24889392	CDK7	10000	5
-24889392	CDK8	10000	5
-24889392	CDK9	10000	5
-24889392	CDKL1	10000	5
-24889392	CDKL2	10000	5
-24889392	CDKL3	10000	5
-24889392	CDKL5	10000	5
-24889392	CHEK1	10000	5
-24889392	CHEK2	10000	5
-24889392	CLK1	10000	5
-24889392	CLK2	10000	5
-24889392	CLK3	10000	5
-24889392	CLK4	10000	5
-24889392	CSF1R	10	7.99568
-24889392	CSK	10000	5
-24889392	CSNK1A1	10000	5
-24889392	CSNK1D	10000	5
-24889392	CSNK1E	10000	5
-24889392	CSNK1G1	10000	5
-24889392	CSNK1G2	10000	5
-24889392	CSNK1G3	10000	5
-24889392	CSNK2A1	10000	5
-24889392	CSNK2A2	10000	5
-24889392	DAPK1	10000	5
-24889392	DAPK2	10000	5
-24889392	DAPK3	10000	5
-24889392	DCAMKL1	10000	5
-24889392	DDR1	81	7.09098
-24889392	DDR2	1100	5.95857
-24889392	DLK	10000	5
-24889392	DMPK	10000	5
-24889392	DRAK2	10000	5
-24889392	DYRK1A	10000	5
-24889392	DYRK2	10000	5
-24889392	EGFR(T790M)	10000	5
-24889392	EPHA2	10000	5
-24889392	EPHA3	6500	5.18708
-24889392	EPHA5	10000	5
-24889392	EPHA7	3700	5.43179
-24889392	EPHA8	10000	5
-24889392	EPHB1	10000	5
-24889392	EPHB2	10000	5
-24889392	EPHB3	10000	5
-24889392	ERBB2	10000	5
-24889392	ERBB3	10000	5
-24889392	ERBB4	10000	5
-24889392	ERK1	10000	5
-24889392	ERK2	10000	5
-24889392	ERK3	10000	5
-24889392	ERK5	10000	5
-24889392	ERN1	10000	5
-24889392	FAK	10000	5
-24889392	FES	10000	5
-24889392	FGFR1	10000	5
-24889392	FGFR2	10000	5
-24889392	FGFR3(G697C)	10000	5
-24889392	FGFR4	10000	5
-24889392	FLT1	41	7.38616
-24889392	FLT3(R834Q)	8.8	8.05061
-24889392	FYN	10000	5
-24889392	GAK	10000	5
-24889392	GCN2(KinDom2S808G)	10000	5
-24889392	GRK4	10000	5
-24889392	GSK3B	10000	5
-24889392	HCK	10000	5
-24889392	HIPK2	10000	5
-24889392	HPK1	10000	5
-24889392	IGF1R	10000	5
-24889392	IKK-alpha	10000	5
-24889392	IKK-beta	10000	5
-24889392	INSR	10000	5
-24889392	IRAK1	10000	5
-24889392	IRAK3	10000	5
-24889392	IRAK4	10000	5
-24889392	ITK	10000	5
-24889392	JAK1(JH2domain-pseudokinase)	10000	5
-24889392	JAK2(JH1domain-catalytic)	10000	5
-24889392	JAK3(JH1domain-catalytic)	10000	5
-24889392	JNK1	10000	5
-24889392	JNK2	10000	5
-24889392	JNK3	10000	5
-24889392	KIT(V559D-V654A)	320	6.49471
-24889392	LCK	2500	5.60204
-24889392	LIMK1	10000	5
-24889392	LIMK2	10000	5
-24889392	LKB1	10000	5
-24889392	LOK	2100	5.67776
-24889392	MAP4K3	10000	5
-24889392	MAPKAPK2	10000	5
-24889392	MARK1	10000	5
-24889392	MARK2	10000	5
-24889392	MARK3	10000	5
-24889392	MARK4	10000	5
-24889392	MEK1	10000	5
-24889392	MEK2	10000	5
-24889392	MEK4	10000	5
-24889392	MEK6	10000	5
-24889392	MELK	10000	5
-24889392	MERTK	10000	5
-24889392	MET(Y1235D)	10000	5
-24889392	MKK7	10000	5
-24889392	MKNK1	10000	5
-24889392	MKNK2	2600	5.58501
-24889392	MLK1	10000	5
-24889392	MRCKB	10000	5
-24889392	MST1	10000	5
-24889392	MST1R	10000	5
-24889392	MST2	10000	5
-24889392	MST3	10000	5
-24889392	MST4	10000	5
-24889392	MYLK4	10000	5
-24889392	NDR1	10000	5
-24889392	NEK1	10000	5
-24889392	NEK2	10000	5
-24889392	NEK7	10000	5
-24889392	OSR1	10000	5
-24889392	PAK1	10000	5
-24889392	PAK3	10000	5
-24889392	PAK4	10000	5
-24889392	PAK6	10000	5
-24889392	PAK7	10000	5
-24889392	PDGFRA	11	7.95468
-24889392	PDPK1	10000	5
-24889392	PHKG2	10000	5
-24889392	PIM1	10000	5
-24889392	PIM2	10000	5
-24889392	PKAC-alpha	10000	5
-24889392	PKMYT1	10000	5
-24889392	PKN1	10000	5
-24889392	PKN2	10000	5
-24889392	PLK1	10000	5
-24889392	PLK2	10000	5
-24889392	PLK3	10000	5
-24889392	PLK4	10000	5
-24889392	PRKCH	10000	5
-24889392	PRKCI	10000	5
-24889392	PRKCQ	10000	5
-24889392	PRKG1	10000	5
-24889392	PRKR	10000	5
-24889392	PRP4	10000	5
-24889392	PYK2	10000	5
-24889392	RAF1	10000	5
-24889392	RET(V804M)	13	7.88273
-24889392	RIPK1	890	6.05056
-24889392	RIPK2	2700	5.56862
-24889392	ROCK1	10000	5
-24889392	ROCK2	10000	5
-24889392	ROS1	10000	5
-24889392	RPS6KA5(KinDom.2-C-terminal)	10000	5
-24889392	RSK2(KinDom.1-N-terminal)	10000	5
-24889392	RSK3(KinDom.2-C-terminal)	10000	5
-24889392	S6K1	10000	5
-24889392	SLK	4600	5.33723
-24889392	SNRK	10000	5
-24889392	SRC	10000	5
-24889392	SRPK1	10000	5
-24889392	SRPK2	10000	5
-24889392	STK16	10000	5
-24889392	SYK	10000	5
-24889392	TAK1	8500	5.07058
-24889392	TAOK3	10000	5
-24889392	TBK1	10000	5
-24889392	TGFBR1	10000	5
-24889392	TGFBR2	10000	5
-24889392	TIE2	10000	5
-24889392	TLK2	10000	5
-24889392	TNIK	2800	5.55283
-24889392	TNK2	10000	5
-24889392	TNNI3K	10000	5
-24889392	TRKB	620	6.20754
-24889392	TRKC	550	6.25956
-24889392	TTK	10000	5
-24889392	TYK2(JH2domain-pseudokinase)	10000	5
-24889392	ULK1	10000	5
-24889392	ULK2	10000	5
-24889392	ULK3	10000	5
-24889392	VEGFR2	87	7.05998
-24889392	VRK2	10000	5
-24889392	WEE1	10000	5
-24889392	WEE2	10000	5
-24889392	YANK1	10000	5
-24889392	YSK1	10000	5
-24889392	ZAK	10000	5
-24889392	ZAP70	10000	5
-24889392	p38-alpha	10000	5
-24889392	p38-beta	10000	5
-24889392	p38-delta	10000	5
-24889392	p38-gamma	10000	5
-25243800	AAK1	1600	5.79585
-25243800	ABL1p	10000	5
-25243800	ABL2	1200	5.92078
-25243800	ACVR1	4	8.38722
-25243800	ACVR2A	18	7.74232
-25243800	ACVR2B	7.6	8.11351
-25243800	ACVRL1	2.9	8.52288
-25243800	AKT1	10000	5
-25243800	AKT2	10000	5
-25243800	ALK	1100	5.95857
-25243800	AMPK-alpha1	10000	5
-25243800	AMPK-alpha2	10000	5
-25243800	ASK1	10000	5
-25243800	AURKA	10000	5
-25243800	AURKB	10000	5
-25243800	AURKC	10000	5
-25243800	AXL	1200	5.92078
-25243800	BIKE	6000	5.22184
-25243800	BMPR1B	2.1	8.65758
-25243800	BMPR2	89	7.05012
-25243800	BMX	670	6.17386
-25243800	BRAF(V600E)	1600	5.79585
-25243800	BRK	1000	5.99996
-25243800	CAMK1	10000	5
-25243800	CAMK1D	1500	5.82388
-25243800	CAMK1G	10000	5
-25243800	CAMK2A	5600	5.2518
-25243800	CAMK2B	10000	5
-25243800	CAMK2D	10000	5
-25243800	CAMK2G	10000	5
-25243800	CAMK4	10000	5
-25243800	CAMKK1	10000	5
-25243800	CAMKK2	3800	5.4202
-25243800	CASK	1600	5.79585
-25243800	CDC2L5	10000	5
-25243800	CDK2	10000	5
-25243800	CDK4-cyclinD3	8600	5.0655
-25243800	CDK5	10000	5
-25243800	CDK7	5500	5.25963
-25243800	CDK8	6300	5.20065
-25243800	CDK9	10000	5
-25243800	CDKL1	10000	5
-25243800	CDKL2	10000	5
-25243800	CDKL3	10000	5
-25243800	CDKL5	10000	5
-25243800	CHEK1	10000	5
-25243800	CHEK2	2900	5.53759
-25243800	CLK1	910	6.04091
-25243800	CLK2	1000	5.99996
-25243800	CLK3	10000	5
-25243800	CLK4	800	6.09686
-25243800	CSF1R	3300	5.48147
-25243800	CSK	2000	5.69895
-25243800	CSNK1A1	360	6.44358
-25243800	CSNK1D	320	6.49471
-25243800	CSNK1E	31	7.50724
-25243800	CSNK1G1	3900	5.40892
-25243800	CSNK1G2	3000	5.52286
-25243800	CSNK1G3	2600	5.58501
-25243800	CSNK2A1	1200	5.92078
-25243800	CSNK2A2	940	6.02683
-25243800	DAPK1	97	7.01278
-25243800	DAPK2	94	7.02641
-25243800	DAPK3	41	7.38616
-25243800	DCAMKL1	10000	5
-25243800	DDR1	740	6.13071
-25243800	DDR2	6100	5.21466
-25243800	DLK	10000	5
-25243800	DMPK	140	6.85356
-25243800	DRAK2	3200	5.49484
-25243800	DYRK1A	2300	5.63825
-25243800	DYRK2	59	7.22841
-25243800	EGFR(T790M)	4600	5.33723
-25243800	EPHA2	620	6.20754
-25243800	EPHA3	390	6.40882
-25243800	EPHA5	3100	5.50862
-25243800	EPHA7	10000	5
-25243800	EPHA8	250	6.60189
-25243800	EPHB1	1900	5.72122
-25243800	EPHB2	560	6.25173
-25243800	EPHB3	10000	5
-25243800	ERBB2	2900	5.53759
-25243800	ERBB3	120	6.92046
-25243800	ERBB4	10000	5
-25243800	ERK1	10000	5
-25243800	ERK2	10000	5
-25243800	ERK3	10000	5
-25243800	ERK5	10000	5
-25243800	ERN1	10000	5
-25243800	FAK	10000	5
-25243800	FES	10000	5
-25243800	FGFR1	570	6.24405
-25243800	FGFR2	210	6.67757
-25243800	FGFR3(G697C)	770	6.11345
-25243800	FGFR4	1100	5.95857
-25243800	FLT1	1200	5.92078
-25243800	FLT3(R834Q)	9600	5.01772
-25243800	FYN	300	6.52273
-25243800	GAK	320	6.49471
-25243800	GCN2(KinDom2S808G)	10000	5
-25243800	GRK4	10000	5
-25243800	GSK3B	10000	5
-25243800	HCK	190	6.72102
-25243800	HIPK2	350	6.45581
-25243800	HPK1	2100	5.67776
-25243800	IGF1R	10000	5
-25243800	IKK-alpha	10000	5
-25243800	IKK-beta	10000	5
-25243800	INSR	10000	5
-25243800	IRAK1	3700	5.43179
-25243800	IRAK3	1000	5.99996
-25243800	IRAK4	4300	5.36652
-25243800	ITK	10000	5
-25243800	JAK1(JH2domain-pseudokinase)	3700	5.43179
-25243800	JAK2(JH1domain-catalytic)	11	7.95468
-25243800	JAK3(JH1domain-catalytic)	86	7.065
-25243800	JNK1	10000	5
-25243800	JNK2	10000	5
-25243800	JNK3	10000	5
-25243800	KIT(V559D-V654A)	10000	5
-25243800	LCK	200	6.69875
-25243800	LIMK1	10000	5
-25243800	LIMK2	10000	5
-25243800	LKB1	10000	5
-25243800	LOK	77	7.11295
-25243800	MAP4K3	10000	5
-25243800	MAPKAPK2	10000	5
-25243800	MARK1	10000	5
-25243800	MARK2	6200	5.2076
-25243800	MARK3	10000	5
-25243800	MARK4	10000	5
-25243800	MEK1	51	7.29158
-25243800	MEK2	210	6.67757
-25243800	MEK4	810	6.09146
-25243800	MEK6	10000	5
-25243800	MELK	170	6.7693
-25243800	MERTK	4700	5.32789
-25243800	MET(Y1235D)	10000	5
-25243800	MKK7	10000	5
-25243800	MKNK1	6700	5.17392
-25243800	MKNK2	820	6.08613
-25243800	MLK1	2900	5.53759
-25243800	MRCKB	10000	5
-25243800	MST1	10000	5
-25243800	MST1R	10000	5
-25243800	MST2	2600	5.58501
-25243800	MST3	10000	5
-25243800	MST4	3700	5.43179
-25243800	MYLK4	10000	5
-25243800	NDR1	10000	5
-25243800	NEK1	10000	5
-25243800	NEK2	10000	5
-25243800	NEK7	10000	5
-25243800	OSR1	10000	5
-25243800	PAK1	10000	5
-25243800	PAK3	10000	5
-25243800	PAK4	1000	5.99996
-25243800	PAK6	1100	5.95857
-25243800	PAK7	520	6.28391
-25243800	PDGFRA	220	6.65738
-25243800	PDPK1	10000	5
-25243800	PHKG2	760	6.11913
-25243800	PIM1	1500	5.82388
-25243800	PIM2	240	6.61961
-25243800	PKAC-alpha	3700	5.43179
-25243800	PKMYT1	10000	5
-25243800	PKN1	10000	5
-25243800	PKN2	10000	5
-25243800	PLK1	10000	5
-25243800	PLK2	1400	5.85384
-25243800	PLK3	2500	5.60204
-25243800	PLK4	70	7.15428
-25243800	PRKCH	810	6.09146
-25243800	PRKCI	10000	5
-25243800	PRKCQ	10000	5
-25243800	PRKG1	10000	5
-25243800	PRKR	2200	5.65756
-25243800	PRP4	10000	5
-25243800	PYK2	10000	5
-25243800	RAF1	10000	5
-25243800	RET(V804M)	350	6.45581
-25243800	RIPK1	10000	5
-25243800	RIPK2	77	7.11295
-25243800	ROCK1	10000	5
-25243800	ROCK2	10000	5
-25243800	ROS1	1200	5.92078
-25243800	RPS6KA5(KinDom.2-C-terminal)	10000	5
-25243800	RSK2(KinDom.1-N-terminal)	200	6.69875
-25243800	RSK3(KinDom.2-C-terminal)	10000	5
-25243800	S6K1	4800	5.31875
-25243800	SLK	84	7.0752
-25243800	SNRK	10000	5
-25243800	SRC	220	6.65738
-25243800	SRPK1	10000	5
-25243800	SRPK2	10000	5
-25243800	STK16	4000	5.39793
-25243800	SYK	10000	5
-25243800	TAK1	1600	5.79585
-25243800	TAOK3	490	6.30972
-25243800	TBK1	10000	5
-25243800	TGFBR1	100	6.99957
-25243800	TGFBR2	250	6.60189
-25243800	TIE2	2200	5.65756
-25243800	TLK2	10000	5
-25243800	TNIK	270	6.56848
-25243800	TNK2	9600	5.01772
-25243800	TNNI3K	880	6.05547
-25243800	TRKB	2800	5.55283
-25243800	TRKC	10000	5
-25243800	TTK	630	6.20059
-25243800	TYK2(JH2domain-pseudokinase)	3400	5.46851
-25243800	ULK1	10000	5
-25243800	ULK2	4900	5.3098
-25243800	ULK3	9900	5.00436
-25243800	VEGFR2	1200	5.92078
-25243800	VRK2	10000	5
-25243800	WEE1	10000	5
-25243800	WEE2	10000	5
-25243800	YANK1	690	6.16109
-25243800	YSK1	10000	5
-25243800	ZAK	1800	5.7447
-25243800	ZAP70	10000	5
-25243800	p38-alpha	10000	5
-25243800	p38-beta	10000	5
-25243800	p38-delta	10000	5
-25243800	p38-gamma	10000	5
-42642645	AAK1	10000	5
-42642645	ABL1p	310	6.5085
-42642645	ABL2	27	7.56703
-42642645	ACVR1	10000	5
-42642645	ACVR2A	10000	5
-42642645	ACVR2B	10000	5
-42642645	ACVRL1	10000	5
-42642645	AKT1	10000	5
-42642645	AKT2	10000	5
-42642645	ALK	69	7.16052
-42642645	AMPK-alpha1	730	6.13662
-42642645	AMPK-alpha2	1200	5.92078
-42642645	ASK1	10000	5
-42642645	AURKA	440	6.35645
-42642645	AURKB	43	7.36552
-42642645	AURKC	12	7.91721
-42642645	AXL	0.093	9.71444
-42642645	BIKE	10000	5
-42642645	BMPR1B	10000	5
-42642645	BMPR2	10000	5
-42642645	BMX	200	6.69875
-42642645	BRAF(V600E)	3500	5.45592
-42642645	BRK	4.3	8.35655
-42642645	CAMK1	5900	5.22914
-42642645	CAMK1D	5300	5.27572
-42642645	CAMK1G	10000	5
-42642645	CAMK2A	10000	5
-42642645	CAMK2B	10000	5
-42642645	CAMK2D	10000	5
-42642645	CAMK2G	10000	5
-42642645	CAMK4	10000	5
-42642645	CAMKK1	550	6.25956
-42642645	CAMKK2	4400	5.35654
-42642645	CASK	10000	5
-42642645	CDC2L5	210	6.67757
-42642645	CDK2	10000	5
-42642645	CDK4-cyclinD3	10000	5
-42642645	CDK5	10000	5
-42642645	CDK7	3.7	8.42022
-42642645	CDK8	130	6.88572
-42642645	CDK9	1600	5.79585
-42642645	CDKL1	10000	5
-42642645	CDKL2	240	6.61961
-42642645	CDKL3	4400	5.35654
-42642645	CDKL5	2700	5.56862
-42642645	CHEK1	10000	5
-42642645	CHEK2	57	7.24336
-42642645	CLK1	550	6.25956
-42642645	CLK2	10000	5
-42642645	CLK3	10000	5
-42642645	CLK4	850	6.07053
-42642645	CSF1R	1.8	8.72125
-42642645	CSK	120	6.92046
-42642645	CSNK1A1	10000	5
-42642645	CSNK1D	10000	5
-42642645	CSNK1E	4600	5.33723
-42642645	CSNK1G1	10000	5
-42642645	CSNK1G2	10000	5
-42642645	CSNK1G3	10000	5
-42642645	CSNK2A1	10000	5
-42642645	CSNK2A2	2800	5.55283
-42642645	DAPK1	10000	5
-42642645	DAPK2	10000	5
-42642645	DAPK3	3100	5.50862
-42642645	DCAMKL1	10000	5
-42642645	DDR1	0.2	9.52288
-42642645	DDR2	3.6	8.4318
-42642645	DLK	22	7.65561
-42642645	DMPK	10000	5
-42642645	DRAK2	10000	5
-42642645	DYRK1A	10000	5
-42642645	DYRK2	2000	5.69895
-42642645	EGFR(T790M)	1800	5.7447
-42642645	EPHA2	3.6	8.4318
-42642645	EPHA3	1	8.95861
-42642645	EPHA5	6.6	8.17393
-42642645	EPHA7	2.5	8.58503
-42642645	EPHA8	1.8	8.72125
-42642645	EPHB1	12	7.91721
-42642645	EPHB2	3.9	8.39794
-42642645	EPHB3	85	7.07007
-42642645	ERBB2	580	6.2365
-42642645	ERBB3	1500	5.82388
-42642645	ERBB4	610	6.2146
-42642645	ERK1	10000	5
-42642645	ERK2	10000	5
-42642645	ERK3	10000	5
-42642645	ERK5	10000	5
-42642645	ERN1	10000	5
-42642645	FAK	180	6.74449
-42642645	FES	110	6.95821
-42642645	FGFR1	690	6.16109
-42642645	FGFR2	800	6.09686
-42642645	FGFR3(G697C)	1600	5.79585
-42642645	FGFR4	10000	5
-42642645	FLT1	3.8	8.40894
-42642645	FLT3(R834Q)	11	7.95468
-42642645	FYN	88	7.05502
-42642645	GAK	10000	5
-42642645	GCN2(KinDom2S808G)	10000	5
-42642645	GRK4	10000	5
-42642645	GSK3B	10000	5
-42642645	HCK	15	7.82102
-42642645	HIPK2	220	6.65738
-42642645	HPK1	44	7.35556
-42642645	IGF1R	430	6.36643
-42642645	IKK-alpha	5900	5.22914
-42642645	IKK-beta	10000	5
-42642645	INSR	210	6.67757
-42642645	IRAK1	10000	5
-42642645	IRAK3	370	6.43168
-42642645	IRAK4	10000	5
-42642645	ITK	69	7.16052
-42642645	JAK1(JH2domain-pseudokinase)	10000	5
-42642645	JAK2(JH1domain-catalytic)	1500	5.82388
-42642645	JAK3(JH1domain-catalytic)	10000	5
-42642645	JNK1	5700	5.24412
-42642645	JNK2	670	6.17386
-42642645	JNK3	3900	5.40892
-42642645	KIT(V559D-V654A)	36	7.44249
-42642645	LCK	6	8.21467
-42642645	LIMK1	680	6.16743
-42642645	LIMK2	1700	5.76953
-42642645	LKB1	10000	5
-42642645	LOK	0.53	9.20066
-42642645	MAP4K3	110	6.95821
-42642645	MAPKAPK2	10000	5
-42642645	MARK1	10000	5
-42642645	MARK2	10000	5
-42642645	MARK3	10000	5
-42642645	MARK4	10000	5
-42642645	MEK1	12	7.91721
-42642645	MEK2	13	7.88273
-42642645	MEK4	10000	5
-42642645	MEK6	10000	5
-42642645	MELK	300	6.52273
-42642645	MERTK	0.27	9.4318
-42642645	MET(Y1235D)	1.4	8.82391
-42642645	MKK7	10000	5
-42642645	MKNK1	72	7.14206
-42642645	MKNK2	3.7	8.42022
-42642645	MLK1	1000	5.99996
-42642645	MRCKB	330	6.48135
-42642645	MST1	1100	5.95857
-42642645	MST1R	3	8.50864
-42642645	MST2	10000	5
-42642645	MST3	10000	5
-42642645	MST4	10000	5
-42642645	MYLK4	10000	5
-42642645	NDR1	10000	5
-42642645	NEK1	10000	5
-42642645	NEK2	10000	5
-42642645	NEK7	10000	5
-42642645	OSR1	10000	5
-42642645	PAK1	10000	5
-42642645	PAK3	4100	5.38721
-42642645	PAK4	10000	5
-42642645	PAK6	10000	5
-42642645	PAK7	10000	5
-42642645	PDGFRA	4.5	8.33724
-42642645	PDPK1	10000	5
-42642645	PHKG2	10000	5
-42642645	PIM1	10000	5
-42642645	PIM2	10000	5
-42642645	PKAC-alpha	10000	5
-42642645	PKMYT1	10000	5
-42642645	PKN1	10000	5
-42642645	PKN2	10000	5
-42642645	PLK1	10000	5
-42642645	PLK2	10000	5
-42642645	PLK3	10000	5
-42642645	PLK4	3.5	8.4437
-42642645	PRKCH	10000	5
-42642645	PRKCI	10000	5
-42642645	PRKCQ	10000	5
-42642645	PRKG1	10000	5
-42642645	PRKR	10000	5
-42642645	PRP4	10000	5
-42642645	PYK2	14	7.85078
-42642645	RAF1	4400	5.35654
-42642645	RET(V804M)	2.8	8.5376
-42642645	RIPK1	850	6.07053
-42642645	RIPK2	21	7.67572
-42642645	ROCK1	10000	5
-42642645	ROCK2	1800	5.7447
-42642645	ROS1	14	7.85078
-42642645	RPS6KA5(KinDom.2-C-terminal)	10000	5
-42642645	RSK2(KinDom.1-N-terminal)	10000	5
-42642645	RSK3(KinDom.2-C-terminal)	10000	5
-42642645	S6K1	1200	5.92078
-42642645	SLK	3	8.50864
-42642645	SNRK	10000	5
-42642645	SRC	20	7.6968
-42642645	SRPK1	10000	5
-42642645	SRPK2	10000	5
-42642645	STK16	10000	5
-42642645	SYK	280	6.55269
-42642645	TAK1	540	6.26753
-42642645	TAOK3	10000	5
-42642645	TBK1	800	6.09686
-42642645	TGFBR1	10000	5
-42642645	TGFBR2	10000	5
-42642645	TIE2	3.1	8.49485
-42642645	TLK2	10000	5
-42642645	TNIK	210	6.67757
-42642645	TNK2	200	6.69875
-42642645	TNNI3K	130	6.88572
-42642645	TRKB	4.1	8.37675
-42642645	TRKC	3.4	8.45593
-42642645	TTK	430	6.36643
-42642645	TYK2(JH2domain-pseudokinase)	10000	5
-42642645	ULK1	10000	5
-42642645	ULK2	10000	5
-42642645	ULK3	450	6.34669
-42642645	VEGFR2	12	7.91721
-42642645	VRK2	10000	5
-42642645	WEE1	10000	5
-42642645	WEE2	10000	5
-42642645	YANK1	10000	5
-42642645	YSK1	5700	5.24412
-42642645	ZAK	45	7.34582
-42642645	ZAP70	10000	5
-42642645	p38-alpha	320	6.49471
-42642645	p38-beta	760	6.11913
-42642645	p38-delta	54	7.2668
-42642645	p38-gamma	390	6.40882
-51004351	AAK1	48	7.31785
-51004351	ABL1p	10000	5
-51004351	ABL2	10000	5
-51004351	ACVR1	10000	5
-51004351	ACVR2A	10000	5
-51004351	ACVR2B	10000	5
-51004351	ACVRL1	10000	5
-51004351	AKT1	950	6.02223
-51004351	AKT2	780	6.10785
-51004351	ALK	270	6.56848
-51004351	AMPK-alpha1	180	6.74449
-51004351	AMPK-alpha2	460	6.33715
-51004351	ASK1	10000	5
-51004351	AURKA	120	6.92046
-51004351	AURKB	62	7.20691
-51004351	AURKC	170	6.7693
-51004351	AXL	620	6.20754
-51004351	BIKE	220	6.65738
-51004351	BMPR1B	10000	5
-51004351	BMPR2	10000	5
-51004351	BMX	10000	5
-51004351	BRAF(V600E)	10000	5
-51004351	BRK	10000	5
-51004351	CAMK1	2000	5.69895
-51004351	CAMK1D	670	6.17386
-51004351	CAMK1G	1800	5.7447
-51004351	CAMK2A	20	7.6968
-51004351	CAMK2B	210	6.67757
-51004351	CAMK2D	36	7.44249
-51004351	CAMK2G	140	6.85356
-51004351	CAMK4	10000	5
-51004351	CAMKK1	130	6.88572
-51004351	CAMKK2	73	7.13608
-51004351	CASK	10000	5
-51004351	CDC2L5	10000	5
-51004351	CDK2	10000	5
-51004351	CDK4-cyclinD3	10000	5
-51004351	CDK5	10000	5
-51004351	CDK7	10000	5
-51004351	CDK8	10000	5
-51004351	CDK9	10000	5
-51004351	CDKL1	10000	5
-51004351	CDKL2	10000	5
-51004351	CDKL3	10000	5
-51004351	CDKL5	10000	5
-51004351	CHEK1	1300	5.88602
-51004351	CHEK2	10000	5
-51004351	CLK1	350	6.45581
-51004351	CLK2	860	6.06545
-51004351	CLK3	3600	5.44369
-51004351	CLK4	410	6.38711
-51004351	CSF1R	330	6.48135
-51004351	CSK	8700	5.06048
-51004351	CSNK1A1	10000	5
-51004351	CSNK1D	10000	5
-51004351	CSNK1E	10000	5
-51004351	CSNK1G1	10000	5
-51004351	CSNK1G2	10000	5
-51004351	CSNK1G3	10000	5
-51004351	CSNK2A1	10000	5
-51004351	CSNK2A2	10000	5
-51004351	DAPK1	4700	5.32789
-51004351	DAPK2	890	6.05056
-51004351	DAPK3	1800	5.7447
-51004351	DCAMKL1	10000	5
-51004351	DDR1	7200	5.14266
-51004351	DDR2	10000	5
-51004351	DLK	10000	5
-51004351	DMPK	3800	5.4202
-51004351	DRAK2	4700	5.32789
-51004351	DYRK1A	100	6.99957
-51004351	DYRK2	10000	5
-51004351	EGFR(T790M)	7000	5.1549
-51004351	EPHA2	10000	5
-51004351	EPHA3	10000	5
-51004351	EPHA5	10000	5
-51004351	EPHA7	10000	5
-51004351	EPHA8	10000	5
-51004351	EPHB1	10000	5
-51004351	EPHB2	10000	5
-51004351	EPHB3	10000	5
-51004351	ERBB2	10000	5
-51004351	ERBB3	10000	5
-51004351	ERBB4	3100	5.50862
-51004351	ERK1	10000	5
-51004351	ERK2	10000	5
-51004351	ERK3	10000	5
-51004351	ERK5	10000	5
-51004351	ERN1	2300	5.63825
-51004351	FAK	10000	5
-51004351	FES	10000	5
-51004351	FGFR1	1600	5.79585
-51004351	FGFR2	2400	5.61977
-51004351	FGFR3(G697C)	10000	5
-51004351	FGFR4	10000	5
-51004351	FLT1	450	6.34669
-51004351	FLT3(R834Q)	15	7.82102
-51004351	FYN	2100	5.67776
-51004351	GAK	380	6.4201
-51004351	GCN2(KinDom2S808G)	39	7.40782
-51004351	GRK4	110	6.95821
-51004351	GSK3B	1800	5.7447
-51004351	HCK	720	6.14261
-51004351	HIPK2	3100	5.50862
-51004351	HPK1	2100	5.67776
-51004351	IGF1R	10000	5
-51004351	IKK-alpha	3800	5.4202
-51004351	IKK-beta	6300	5.20065
-51004351	INSR	10000	5
-51004351	IRAK1	10000	5
-51004351	IRAK3	180	6.74449
-51004351	IRAK4	10000	5
-51004351	ITK	10000	5
-51004351	JAK1(JH2domain-pseudokinase)	10000	5
-51004351	JAK2(JH1domain-catalytic)	94	7.02641
-51004351	JAK3(JH1domain-catalytic)	12	7.91721
-51004351	JNK1	4400	5.35654
-51004351	JNK2	5000	5.30102
-51004351	JNK3	3600	5.44369
-51004351	KIT(V559D-V654A)	1600	5.79585
-51004351	LCK	280	6.55269
-51004351	LIMK1	10000	5
-51004351	LIMK2	10000	5
-51004351	LKB1	350	6.45581
-51004351	LOK	590	6.22907
-51004351	MAP4K3	120	6.92046
-51004351	MAPKAPK2	10000	5
-51004351	MARK1	170	6.7693
-51004351	MARK2	100	6.99957
-51004351	MARK3	21	7.67572
-51004351	MARK4	370	6.43168
-51004351	MEK1	10000	5
-51004351	MEK2	10000	5
-51004351	MEK4	4800	5.31875
-51004351	MEK6	6500	5.18708
-51004351	MELK	280	6.55269
-51004351	MERTK	2900	5.53759
-51004351	MET(Y1235D)	2100	5.67776
-51004351	MKK7	10000	5
-51004351	MKNK1	10000	5
-51004351	MKNK2	950	6.02223
-51004351	MLK1	15	7.82102
-51004351	MRCKB	10000	5
-51004351	MST1	40	7.39686
-51004351	MST1R	10000	5
-51004351	MST2	220	6.65738
-51004351	MST3	10000	5
-51004351	MST4	10000	5
-51004351	MYLK4	640	6.19375
-51004351	NDR1	10000	5
-51004351	NEK1	10000	5
-51004351	NEK2	10000	5
-51004351	NEK7	10000	5
-51004351	OSR1	10000	5
-51004351	PAK1	2100	5.67776
-51004351	PAK3	180	6.74449
-51004351	PAK4	10000	5
-51004351	PAK6	10000	5
-51004351	PAK7	10000	5
-51004351	PDGFRA	380	6.4201
-51004351	PDPK1	190	6.72102
-51004351	PHKG2	1400	5.85384
-51004351	PIM1	560	6.25173
-51004351	PIM2	3100	5.50862
-51004351	PKAC-alpha	720	6.14261
-51004351	PKMYT1	10000	5
-51004351	PKN1	9.3	8.02687
-51004351	PKN2	15	7.82102
-51004351	PLK1	10000	5
-51004351	PLK2	10000	5
-51004351	PLK3	10000	5
-51004351	PLK4	66	7.1798
-51004351	PRKCH	290	6.53745
-51004351	PRKCI	10000	5
-51004351	PRKCQ	920	6.03616
-51004351	PRKG1	250	6.60189
-51004351	PRKR	6900	5.16114
-51004351	PRP4	55	7.25885
-51004351	PYK2	660	6.18039
-51004351	RAF1	10000	5
-51004351	RET(V804M)	350	6.45581
-51004351	RIPK1	10000	5
-51004351	RIPK2	10000	5
-51004351	ROCK1	7800	5.1079
-51004351	ROCK2	2300	5.63825
-51004351	ROS1	430	6.36643
-51004351	RPS6KA5(KinDom.2-C-terminal)	10000	5
-51004351	RSK2(KinDom.1-N-terminal)	740	6.13071
-51004351	RSK3(KinDom.2-C-terminal)	10000	5
-51004351	S6K1	1300	5.88602
-51004351	SLK	220	6.65738
-51004351	SNRK	10000	5
-51004351	SRC	1200	5.92078
-51004351	SRPK1	42	7.37572
-51004351	SRPK2	330	6.48135
-51004351	STK16	280	6.55269
-51004351	SYK	88	7.05502
-51004351	TAK1	130	6.88572
-51004351	TAOK3	10000	5
-51004351	TBK1	9.3	8.02687
-51004351	TGFBR1	10000	5
-51004351	TGFBR2	10000	5
-51004351	TIE2	1900	5.72122
-51004351	TLK2	10000	5
-51004351	TNIK	1600	5.79585
-51004351	TNK2	120	6.92046
-51004351	TNNI3K	10000	5
-51004351	TRKB	310	6.5085
-51004351	TRKC	1700	5.76953
-51004351	TTK	350	6.45581
-51004351	TYK2(JH2domain-pseudokinase)	10000	5
-51004351	ULK1	10000	5
-51004351	ULK2	10000	5
-51004351	ULK3	1300	5.88602
-51004351	VEGFR2	3200	5.49484
-51004351	VRK2	10000	5
-51004351	WEE1	4600	5.33723
-51004351	WEE2	10000	5
-51004351	YANK1	2400	5.61977
-51004351	YSK1	1800	5.7447
-51004351	ZAK	10000	5
-51004351	ZAP70	2600	5.58501
-51004351	p38-alpha	10000	5
-51004351	p38-beta	10000	5
-51004351	p38-delta	10000	5
-51004351	p38-gamma	10000	5
diff --git a/data/DAVIS/davis_protein2pdb.yaml b/data/DAVIS/davis_protein2pdb.yaml
deleted file mode 100644
index 673a18eed03ce4d313676cd77c3c73bdb1610ba7..0000000000000000000000000000000000000000
--- a/data/DAVIS/davis_protein2pdb.yaml
+++ /dev/null
@@ -1,226 +0,0 @@
-AAK1: 4WSQ.B
-ABL1p: 3QRJ.B
-ABL2: 2XYN.C
-ACVR1: 6SRH.B
-ACVR2A: 3SOC.A
-ACVR2B: 2QLU.A
-ACVRL1: 3MY0.O
-AKT1: 4GV1.A
-AKT2: 1O6L.A
-ALK: 3LCS.A
-AMPK-alpha1: 6C9H.A
-AMPK-alpha2: 4ZHX.A
-ASK1: 5VIL.D
-AURKA: 5ORL.A
-AURKB: 4AF3.A
-AURKC: 6GR8.A
-AXL: 5U6B.D
-BIKE: 5I3R.B
-BMPR1B: 3MDY.C
-BMPR2: 3G2F.A
-BMX: 3SXS.A
-BRAF(V600E): 5HID.B
-BRK: 6CZ3.A
-CAMK1: 4FGB.A
-CAMK1D: 6T6F.A
-CAMK1G: 2JAM.B
-CAMK2A: 6X5G.A
-CAMK2B: 3BHH.B
-CAMK2D: 2WEL.A
-CAMK2G: 2V7O.A
-CAMK4: 2W4O.A
-CAMKK1: 6CD6.A
-CAMKK2: 6CMJ.B
-CASK: 3C0I.A
-CDC2L5: 5EFQ.C
-CDK2: 2CCH.C
-CDK4-cyclinD3: 2W99.B
-CDK5: 3O0G.A
-CDK7: 1UA2.D
-CDK8: 6Y0A.A
-CDK9: 4OR5.F
-CDKL1: 4AGU.C
-CDKL2: 4BBM.B
-CDKL3: 3ZDU.A
-CDKL5: 4BGQ.A
-CHEK1: 2YEX.A
-CHEK2: 4A9U.A
-CLK1: 6FT8.A
-CLK2: 6FYL.A
-CLK3: 6FYR.A
-CLK4: 6FYV.A
-CSF1R: 2I1M.A
-CSK: 3D7U.C
-CSNK1A1: 6GZD.A
-CSNK1D: 6RCG.A
-CSNK1E: 4HOK.M
-CSNK1G1: 2CMW.A
-CSNK1G2: 2C47.D
-CSNK1G3: 6GRO.A
-CSNK2A1: 3WAR.A
-CSNK2A2: 6TGU.A
-DAPK1: 4PF4.A
-DAPK2: 2A2A.D
-DAPK3: 5A6N.A
-DCAMKL1: 5JZN.A
-DDR1: 6FIO.A
-DDR2: 6FER.F
-DLK: 5CEQ.A
-DMPK: 2VD5.A
-DRAK2: 6ZJF.A
-DYRK1A: 4MQ1.A
-DYRK2: 5LXC.B
-EGFR(T790M): 3W2P.A
-EPHA2: 5NKG.A
-EPHA3: 3FXX.A
-EPHA5: 2R2P.A
-EPHA7: 2REI.A
-EPHA8: 3KUL.B
-EPHB1: 5MJB.B
-EPHB2: 3ZFM.A
-EPHB3: 5L6P.A
-ERBB2: 3PP0.B
-ERBB3: 6OP9.A
-ERBB4: 2R4B.A
-ERK1: 4QTB.B
-ERK2: 4ZZN.A
-ERK3: 6YKY.B
-ERK5: 5BYZ.A
-ERN1: 6URC.B
-FAK: 4GU6.A
-FES: 3CBL.A
-FGFR1: 4RWI.A
-FGFR2: 5UI0.B
-FGFR3(G697C): 4K33.A
-FGFR4: 6JPJ.A
-FLT1: 3HNG.A
-FLT3(R834Q): 6JQR.A
-FYN: 2DQ7.X
-GAK: 4C57.B
-GCN2(KinDom2S808G): 6N3O.A
-GRK4: 4YHJ.B
-GSK3B: 1J1B.B
-HCK: 5H0B.A
-HIPK2: 6P5S.A
-HPK1: 7KAC.B
-IGF1R: 2ZM3.A
-IKK-alpha: 5EBZ.L
-IKK-beta: 4KIK.B
-INSR: 3BU3.A
-IRAK1: 6BFN.B
-IRAK3: 6RUU.A
-IRAK4: 2NRU.D
-ITK: 4RFM.A
-JAK1(JH2domain-pseudokinase): 6SM8.B
-JAK2(JH1domain-catalytic): 4IVA.A
-JAK3(JH1domain-catalytic): 5LWM.A
-JNK1: 6ZR5.B
-JNK2: 3E7O.A
-JNK3: 4W4V.A
-KIT(V559D-V654A): 6MOB.A
-LCK: 1QPC.A
-LIMK1: 5HVK.A
-LIMK2: 4TPT.A
-LKB1: 2WTK.C
-LOK: 4EQU.B
-MAP4K3: 5J5T.A
-MAPKAPK2: 6TCA.A
-MARK1: 2HAK.F
-MARK2: 3IEC.C
-MARK3: 3FE3.B
-MARK4: 5ES1.A
-MEK1: 4ANB.A
-MEK2: 1S9I.A
-MEK4: 3ALO.A
-MEK6: 3ENM.C
-MELK: 4D2W.B
-MERTK: 5U6C.A
-MET(Y1235D): 3DKC.A
-MKK7: 6YZ4.A
-MKNK1: 2HW6.A
-MKNK2: 6CJE.A
-MLK1: 4UY9.B
-MRCKB: 4UAK.A
-MST1: 6YAT.A
-MST1R: 3PLS.A
-MST2: 4LGD.D
-MST3: 3A7I.A
-MST4: 7B36.C
-MYLK4: 2X4F.B
-NDR1: 6BXI.B
-NEK1: 4B9D.B
-NEK2: 2W5A.A
-NEK7: 6S73.A
-OSR1: 3DAK.D
-PAK1: 3FXZ.A
-PAK3: 6FD3.A
-PAK4: 2J0I.A
-PAK6: 4KS7.A
-PAK7: 2F57.B
-PDGFRA: 6A32.A
-PDPK1: 5LVO.A
-PHKG2: 2Y7J.C
-PIM1: 3A99.A
-PIM2: 2IWI.A
-PKAC-alpha: 4WB8.A
-PKMYT1: 5VCZ.A
-PKN1: 4OTH.A
-PKN2: 4CRS.A
-PLK1: 2RKU.A
-PLK2: 4I5P.A
-PLK3: 4B6L.A
-PLK4: 3COK.B
-PRKCH: 3TXO.A
-PRKCI: 3A8X.A
-PRKCQ: 1XJD.A
-PRKG1: 6BG2.D
-PRKR: 6D3K.A
-PRP4: 6PK6.A
-PYK2: 4H1J.A
-RAF1: 3OMV.B
-RET(V804M): 6FEK.A
-RIPK1: 4ITI.A
-RIPK2: 5NG0.B
-ROCK1: 3V8S.D
-ROCK2: 6P5M.B
-ROS1: 4UXL.A
-RPS6KA5(KinDom.2-C-terminal): 3KN6.B
-RSK2(KinDom.1-N-terminal): 4JG8.A
-RSK3(KinDom.2-C-terminal): 3RNY.A
-S6K1: 4L3L.A
-SLK: 2J51.A
-SNRK: 5YKS.B
-SRC: 1Y57.A
-SRPK1: 1WAK.A
-SRPK2: 5MYV.A
-STK16: 2BUJ.A
-SYK: 4YJT.A
-TAK1: 2EVA.A
-TAOK3: 6BDN.A
-TBK1: 6RSU.A
-TGFBR1: 5E8X.A
-TGFBR2: 5QIN.A
-TIE2: 2OO8.X
-TLK2: 5O0Y.A
-TNIK: 6RA7.A
-TNK2: 4EWH.A
-TNNI3K: 6B5J.C
-TRKB: 4ASZ.A
-TRKC: 6KZD.A
-TTK: 5AP1.A
-TYK2(JH2domain-pseudokinase): 6DBK.A
-ULK1: 4WNO.A
-ULK2: 6QAV.C
-ULK3: 6FDY.U
-VEGFR2: 6GQQ.A
-VRK2: 6NCG.A
-WEE1: 5V5Y.A
-WEE2: 5VDK.A
-YANK1: 4FR4.F
-YSK1: 2XIK.A
-ZAK: 6JUU.A
-ZAP70: 1U59.A
-p38-alpha: 3S3I.A
-p38-beta: 3GC8.B
-p38-delta: 4YNO.A
-p38-gamma: 1CM8.B
diff --git a/data/KIBA/kiba_cluster_id50_cluster.tsv b/data/KIBA/kiba_cluster_id50_cluster.tsv
deleted file mode 100644
index d735ab4cbc5c73eda54310ec33e037d334675c10..0000000000000000000000000000000000000000
--- a/data/KIBA/kiba_cluster_id50_cluster.tsv
+++ /dev/null
@@ -1,160 +0,0 @@
-P80192	P80192
-Q00534	Q00534
-Q00534	P11802
-Q02763	Q02763
-Q04759	Q04759
-Q04771	Q04771
-Q04912	Q04912
-Q05397	Q05397
-Q07912	Q07912
-Q08881	Q08881
-Q12866	Q12866
-Q13131	Q13131
-Q13131	P54646
-Q13153	Q13153
-Q13188	Q13188
-Q13554	Q13554
-Q13554	Q13555
-Q13554	Q13557
-Q13554	Q9UQM7
-Q13627	Q13627
-Q13882	Q13882
-Q13976	Q13976
-Q14289	Q14289
-Q14680	Q14680
-Q15303	Q15303
-Q15303	P00533
-Q16288	Q16288
-Q16288	P04629
-Q16288	Q16620
-Q16513	Q16513
-Q16513	Q16512
-Q16566	Q16566
-Q16644	Q16644
-Q7KZI7	Q7KZI7
-Q7KZI7	P27448
-Q8IU85	Q8IU85
-Q8IU85	Q14012
-Q96KB5	Q96KB5
-Q96L34	Q96L34
-Q96RG2	Q96RG2
-Q96RR4	Q96RR4
-Q96SB4	Q96SB4
-Q99683	Q99683
-Q9BUB5	Q9BUB5
-Q9H2G2	Q9H2G2
-Q9H2X6	Q9H2X6
-Q9H4B4	Q9H4B4
-Q9HBH9	Q9HBH9
-Q9NWZ3	Q9NWZ3
-Q9NYL2	Q9NYL2
-Q9P1W9	Q9P1W9
-Q9P289	Q9P289
-Q9UHD2	Q9UHD2
-Q9UM73	Q9UM73
-Q9Y6M4	Q9Y6M4
-Q9Y6M4	P78368
-Q9Y6M4	Q9HCP0
-O00141	O00141
-O00311	O00311
-O00444	O00444
-O14757	O14757
-O14920	O14920
-O14965	O14965
-O14965	Q96GD4
-O15075	O15075
-O15111	O15111
-O15530	O15530
-O43293	O43293
-O43781	O43781
-O60674	O60674
-O60674	P52333
-O75116	O75116
-O75116	Q13464
-O75582	O75582
-O95819	O95819
-O96013	O96013
-O96017	O96017
-P04626	P04626
-P06213	P06213
-P06213	P08069
-P06241	P06241
-P07332	P07332
-P07333	P07333
-P07949	P07949
-P08581	P08581
-P08631	P08631
-P08631	P06239
-P08631	P07948
-P08922	P08922
-P10721	P10721
-P11309	P11309
-P11362	P11362
-P11362	P21802
-P11362	P22455
-P11362	P22607
-P12931	P12931
-P15056	P15056
-P15056	P04049
-P15735	P15735
-P16234	P16234
-P17252	P17252
-P17252	P05771
-P17612	P17612
-P17948	P17948
-P23443	P23443
-P23458	P23458
-P24723	P24723
-P24941	P24941
-P24941	P06493
-P24941	Q00535
-P27361	P27361
-P27361	P28482
-P29317	P29317
-P29323	P29323
-P29323	P54760
-P29597	P29597
-P30291	P30291
-P30530	P30530
-P31751	P31751
-P31751	P31749
-P34947	P34947
-P35968	P35968
-P36507	P36507
-P36507	Q02750
-P36888	P36888
-P41240	P41240
-P41279	P41279
-P41743	P41743
-P42684	P42684
-P42684	P00519
-P43405	P43405
-P43405	P43403
-P49137	P49137
-P49336	P49336
-P49674	P49674
-P49674	P48729
-P49674	P48730
-P49760	P49760
-P49760	P49759
-P49760	Q9HAZ1
-P49841	P49841
-P50613	P50613
-P50750	P50750
-P51617	P51617
-P51812	P51812
-P51813	P51813
-P51813	Q06187
-P51955	P51955
-P52564	P52564
-P53350	P53350
-P53667	P53667
-P53778	P53778
-P53778	Q15759
-P53778	Q16539
-P53778	O15264
-P53779	P53779
-P53779	P45983
-P53779	P45984
-P68400	P68400
-P68400	P19784
diff --git a/data/KIBA/kiba_data.tsv b/data/KIBA/kiba_data.tsv
deleted file mode 100644
index ace5de9671a752bb61ac9fadec3fc30a0044cb36..0000000000000000000000000000000000000000
--- a/data/KIBA/kiba_data.tsv
+++ /dev/null
@@ -1,89958 +0,0 @@
-drug	protein	y
-CHEMBL1087421	O00141	11.1
-CHEMBL1087421	O14920	11.1
-CHEMBL1087421	O15111	11.1
-CHEMBL1087421	P00533	11.1
-CHEMBL1087421	P04626	11.1
-CHEMBL1087421	P06239	11.1
-CHEMBL1087421	P07333	11.1
-CHEMBL1087421	P15056	11.1
-CHEMBL1087421	P24941	11.1
-CHEMBL1087421	P28482	10.1
-CHEMBL1087421	P45983	10.1
-CHEMBL1087421	P45984	12.2
-CHEMBL1087421	P49841	11.1
-CHEMBL1087421	P53350	11.1
-CHEMBL1087421	P53779	13
-CHEMBL1087421	Q13464	11.1
-CHEMBL1087421	Q16539	11.2
-CHEMBL1088633	O00141	11.1
-CHEMBL1088633	O14920	11.1
-CHEMBL1088633	O15111	11.1
-CHEMBL1088633	P00533	11.1
-CHEMBL1088633	P04626	11.1
-CHEMBL1088633	P06239	11.1
-CHEMBL1088633	P07333	11.1
-CHEMBL1088633	P15056	11.1
-CHEMBL1088633	P24941	11.1
-CHEMBL1088633	P28482	10.1
-CHEMBL1088633	P45983	10.1
-CHEMBL1088633	P45984	12
-CHEMBL1088633	P49841	11.1
-CHEMBL1088633	P53350	11.1
-CHEMBL1088633	P53779	12.85
-CHEMBL1088633	Q13464	11.1
-CHEMBL1088633	Q16539	11.2
-CHEMBL1090360	O00141	12.1
-CHEMBL1090360	O00311	12
-CHEMBL1090360	O14757	12.1161
-CHEMBL1090360	O14965	13.3645
-CHEMBL1090360	O15075	11.1
-CHEMBL1090360	O15264	12.1161
-CHEMBL1090360	O15530	11.5
-CHEMBL1090360	O43293	12.1928
-CHEMBL1090360	O60674	12.1753
-CHEMBL1090360	O75116	12.1161
-CHEMBL1090360	O75582	11.8
-CHEMBL1090360	O95819	13.4
-CHEMBL1090360	O96013	12.1252
-CHEMBL1090360	O96017	12.1753
-CHEMBL1090360	P00533	13.9866
-CHEMBL1090360	P04626	13.8163
-CHEMBL1090360	P04629	12.149
-CHEMBL1090360	P06213	13.4018
-CHEMBL1090360	P06239	13.5642
-CHEMBL1090360	P06241	12.7021
-CHEMBL1090360	P06493	12.1161
-CHEMBL1090360	P07332	11.8
-CHEMBL1090360	P07333	12.2139
-CHEMBL1090360	P07948	14.1563
-CHEMBL1090360	P07949	13.8001
-CHEMBL1090360	P08069	13.6447
-CHEMBL1090360	P08922	11.8
-CHEMBL1090360	P10721	12.1928
-CHEMBL1090360	P11309	12.1128
-CHEMBL1090360	P11362	12.5
-CHEMBL1090360	P12931	13.002
-CHEMBL1090360	P15735	11.4
-CHEMBL1090360	P17612	11.2
-CHEMBL1090360	P23443	11.3
-CHEMBL1090360	P24723	12.1
-CHEMBL1090360	P24941	11.2
-CHEMBL1090360	P27448	11.3
-CHEMBL1090360	P28482	12.1161
-CHEMBL1090360	P29317	12.8561
-CHEMBL1090360	P29597	12.2139
-CHEMBL1090360	P31751	12.1161
-CHEMBL1090360	P35968	13.7668
-CHEMBL1090360	P41743	11.4
-CHEMBL1090360	P43405	12.3
-CHEMBL1090360	P45983	12.7
-CHEMBL1090360	P45984	13.7
-CHEMBL1090360	P48729	11.3
-CHEMBL1090360	P48730	12.3617
-CHEMBL1090360	P49137	11.2
-CHEMBL1090360	P49760	11.2
-CHEMBL1090360	P49841	12.2391
-CHEMBL1090360	P51617	11.2
-CHEMBL1090360	P51812	11.2
-CHEMBL1090360	P51955	12.7206
-CHEMBL1090360	P52333	12.1753
-CHEMBL1090360	P53350	12.1161
-CHEMBL1090360	P53778	12.1202
-CHEMBL1090360	P68400	11.3
-CHEMBL1090360	P78368	11.2
-CHEMBL1090360	Q00535	12.1128
-CHEMBL1090360	Q05397	12.4
-CHEMBL1090360	Q08881	12.1753
-CHEMBL1090360	Q13131	11.9
-CHEMBL1090360	Q13153	12.4948
-CHEMBL1090360	Q13188	12.404
-CHEMBL1090360	Q13464	12.1128
-CHEMBL1090360	Q13554	11.2
-CHEMBL1090360	Q13555	11.3
-CHEMBL1090360	Q13557	11.3
-CHEMBL1090360	Q13627	12.1202
-CHEMBL1090360	Q13976	11.8
-CHEMBL1090360	Q14012	11.2
-CHEMBL1090360	Q14680	11.9
-CHEMBL1090360	Q15303	14.1133
-CHEMBL1090360	Q16288	12
-CHEMBL1090360	Q16513	11.2
-CHEMBL1090360	Q16620	12.1252
-CHEMBL1090360	Q16644	12.1128
-CHEMBL1090360	Q7KZI7	11.2
-CHEMBL1090360	Q96GD4	12.9751
-CHEMBL1090360	Q96KB5	11.1
-CHEMBL1090360	Q96SB4	11.5
-CHEMBL1090360	Q9H2G2	13.2
-CHEMBL1090360	Q9H2X6	11.6
-CHEMBL1090360	Q9H4B4	12.1161
-CHEMBL1090360	Q9HAZ1	11.1
-CHEMBL1090360	Q9HCP0	11.3
-CHEMBL1090360	Q9NWZ3	11.1
-CHEMBL1090360	Q9NYL2	12.8
-CHEMBL1090360	Q9P1W9	12.1753
-CHEMBL1090360	Q9UM73	12
-CHEMBL1090360	Q9Y6M4	11.3
-CHEMBL1688215	O00141	11.1
-CHEMBL1688215	O14757	11.1
-CHEMBL1688215	O14965	12.5045
-CHEMBL1688215	O15111	13.1
-CHEMBL1688215	O15530	12.5159
-CHEMBL1688215	P06213	11.1
-CHEMBL1688215	P08069	11.1
-CHEMBL1688215	P23443	11.2979
-CHEMBL1688215	P24941	12.6528
-CHEMBL1688215	P31749	11.1
-CHEMBL1688215	P35968	12.1757
-CHEMBL1688215	P43405	11.4979
-CHEMBL1688215	P45983	11.1
-CHEMBL1688215	P52333	12.1044
-CHEMBL1688215	Q13464	11.9
-CHEMBL1688215	Q96GD4	11.5792
-CHEMBL1688215	Q99683	11.3449
-CHEMBL1765781	O00141	12.1
-CHEMBL1765781	O14757	12.1
-CHEMBL1765781	O14965	12.1
-CHEMBL1765781	O15111	12.1
-CHEMBL1765781	O43293	12.1
-CHEMBL1765781	O60674	12.5318
-CHEMBL1765781	O75116	12.1
-CHEMBL1765781	O75582	12.1
-CHEMBL1765781	P00519	12.1
-CHEMBL1765781	P00533	12.1
-CHEMBL1765781	P04049	11.799
-CHEMBL1765781	P05771	12.1
-CHEMBL1765781	P06213	12.1
-CHEMBL1765781	P06239	12.4098
-CHEMBL1765781	P06241	12.1
-CHEMBL1765781	P06493	12.1
-CHEMBL1765781	P07332	12.1
-CHEMBL1765781	P07948	12.1
-CHEMBL1765781	P07949	12.1
-CHEMBL1765781	P08069	12.1
-CHEMBL1765781	P08631	12.1
-CHEMBL1765781	P08922	12.1
-CHEMBL1765781	P10721	12.799
-CHEMBL1765781	P11309	12.1
-CHEMBL1765781	P12931	13.0208
-CHEMBL1765781	P16234	12.1
-CHEMBL1765781	P22455	12.1
-CHEMBL1765781	P23443	12.1
-CHEMBL1765781	P27361	11.799
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-CHEMBL1084546	P36507	11.7
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-CHEMBL1084546	P41743	11.4
-CHEMBL1084546	P43405	11.9
-CHEMBL1084546	P45983	11.8
-CHEMBL1084546	P45984	11.9
-CHEMBL1084546	P48729	11.4
-CHEMBL1084546	P48730	11.2
-CHEMBL1084546	P49137	11.2
-CHEMBL1084546	P49336	11.5
-CHEMBL1084546	P49760	13
-CHEMBL1084546	P49841	13.1
-CHEMBL1084546	P50613	13.8001
-CHEMBL1084546	P50750	13.3
-CHEMBL1084546	P51617	11.8
-CHEMBL1084546	P51812	12.4
-CHEMBL1084546	P51955	11.3
-CHEMBL1084546	P52333	12.1
-CHEMBL1084546	P53667	11.6
-CHEMBL1084546	P53778	11.7
-CHEMBL1084546	P53779	12.7
-CHEMBL1084546	P68400	12.1
-CHEMBL1084546	P78368	11.5
-CHEMBL1084546	Q00535	13.9
-CHEMBL1084546	Q02750	11.6
-CHEMBL1084546	Q04759	12.5
-CHEMBL1084546	Q04771	11.5
-CHEMBL1084546	Q04912	12.7
-CHEMBL1084546	Q05397	15.1577
-CHEMBL1084546	Q06187	11.8
-CHEMBL1084546	Q07912	12
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-CHEMBL1084546	Q13131	12.5
-CHEMBL1084546	Q13153	11.5
-CHEMBL1084546	Q13188	12.4
-CHEMBL1084546	Q13464	11.8
-CHEMBL1084546	Q13554	11.2
-CHEMBL1084546	Q13555	11.7
-CHEMBL1084546	Q13557	11.5
-CHEMBL1084546	Q13627	12
-CHEMBL1084546	Q13976	11.8
-CHEMBL1084546	Q14012	11.6
-CHEMBL1084546	Q14289	14.3211
-CHEMBL1084546	Q14680	13.2
-CHEMBL1084546	Q15303	11.5
-CHEMBL1084546	Q16288	12.2
-CHEMBL1084546	Q16513	12.2
-CHEMBL1084546	Q16539	11.5
-CHEMBL1084546	Q16620	13.5
-CHEMBL1084546	Q16644	11.1
-CHEMBL1084546	Q7KZI7	12.6
-CHEMBL1084546	Q8IU85	11.7
-CHEMBL1084546	Q96GD4	13.3
-CHEMBL1084546	Q96L34	13.4
-CHEMBL1084546	Q96RR4	12.6
-CHEMBL1084546	Q96SB4	11.9
-CHEMBL1084546	Q9H2G2	12.7
-CHEMBL1084546	Q9H2X6	12.8
-CHEMBL1084546	Q9HAZ1	13.3
-CHEMBL1084546	Q9HBH9	11.1
-CHEMBL1084546	Q9HCP0	11.5
-CHEMBL1084546	Q9NWZ3	12.5
-CHEMBL1084546	Q9NYL2	11.4
-CHEMBL1084546	Q9P1W9	11.9
-CHEMBL1084546	Q9UHD2	11.8
-CHEMBL1084546	Q9UM73	12.8
-CHEMBL1084546	Q9UQM7	11.5
-CHEMBL1084546	Q9Y6M4	11.3
-CHEMBL1090356	O00311	12
-CHEMBL1090356	O00444	11.6
-CHEMBL1090356	O14757	11.2
-CHEMBL1090356	O14965	12.3
-CHEMBL1090356	O15075	11.1
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-CHEMBL1090356	O15530	11.5
-CHEMBL1090356	O43293	12
-CHEMBL1090356	O43781	11.3
-CHEMBL1090356	O60674	11.9
-CHEMBL1090356	O75116	11.2
-CHEMBL1090356	O75582	11.8
-CHEMBL1090356	O95819	11.7
-CHEMBL1090356	O96013	11.4
-CHEMBL1090356	O96017	11.9
-CHEMBL1090356	P00519	12.3
-CHEMBL1090356	P00533	13.6
-CHEMBL1090356	P04626	12.9115
-CHEMBL1090356	P04629	11.7
-CHEMBL1090356	P06213	13.5
-CHEMBL1090356	P06239	13.5
-CHEMBL1090356	P06241	13.1
-CHEMBL1090356	P06493	11.2
-CHEMBL1090356	P07332	12.4
-CHEMBL1090356	P07333	12
-CHEMBL1090356	P07948	14.1
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-CHEMBL1090356	P08922	11.8
-CHEMBL1090356	P10721	12
-CHEMBL1090356	P11309	11.1
-CHEMBL1090356	P11362	11.9
-CHEMBL1090356	P12931	11.9
-CHEMBL1090356	P15735	11.4
-CHEMBL1090356	P17612	11.2
-CHEMBL1090356	P17948	13.8001
-CHEMBL1090356	P22607	11.8
-CHEMBL1090356	P23443	11.3
-CHEMBL1090356	P24941	11.2
-CHEMBL1090356	P27448	11.3
-CHEMBL1090356	P28482	11.2
-CHEMBL1090356	P29317	11.6
-CHEMBL1090356	P29597	11.8
-CHEMBL1090356	P30530	12.8
-CHEMBL1090356	P31749	11.2
-CHEMBL1090356	P31751	11.2
-CHEMBL1090356	P35968	13.4
-CHEMBL1090356	P36888	13.9
-CHEMBL1090356	P41743	11.4
-CHEMBL1090356	P43405	12.1
-CHEMBL1090356	P45983	13.9
-CHEMBL1090356	P45984	14.1
-CHEMBL1090356	P48729	11.3
-CHEMBL1090356	P48730	11.4
-CHEMBL1090356	P49137	11.2
-CHEMBL1090356	P49760	11.2
-CHEMBL1090356	P49841	11.3
-CHEMBL1090356	P50613	11.9
-CHEMBL1090356	P51617	11.2
-CHEMBL1090356	P51812	11.2
-CHEMBL1090356	P51955	12.5
-CHEMBL1090356	P52333	11.9
-CHEMBL1090356	P53350	11.4
-CHEMBL1090356	P53667	12.4
-CHEMBL1090356	P53778	11.3
-CHEMBL1090356	P68400	11.3
-CHEMBL1090356	P78368	11.4
-CHEMBL1090356	Q00535	11.1
-CHEMBL1090356	Q05397	11.9
-CHEMBL1090356	Q06187	12.1
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-CHEMBL1090356	Q13131	11.9
-CHEMBL1090356	Q13153	11.5
-CHEMBL1090356	Q13188	12.4
-CHEMBL1090356	Q13464	11.1
-CHEMBL1090356	Q13554	11.2
-CHEMBL1090356	Q13555	11.3
-CHEMBL1090356	Q13557	11.3
-CHEMBL1090356	Q13627	11.3
-CHEMBL1090356	Q13882	13.1
-CHEMBL1090356	Q13976	11.8
-CHEMBL1090356	Q14012	11.3
-CHEMBL1090356	Q14289	11.9
-CHEMBL1090356	Q14680	11.9
-CHEMBL1090356	Q15303	13.8001
-CHEMBL1090356	Q16288	12
-CHEMBL1090356	Q16513	11.2
-CHEMBL1090356	Q16620	11.4
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-CHEMBL1090356	Q7KZI7	11.2
-CHEMBL1090356	Q96GD4	13.2
-CHEMBL1090356	Q96KB5	11.1
-CHEMBL1090356	Q96RG2	11.9
-CHEMBL1090356	Q96SB4	11.2
-CHEMBL1090356	Q9H2G2	12.1
-CHEMBL1090356	Q9H2X6	11.6
-CHEMBL1090356	Q9H4B4	11.2
-CHEMBL1090356	Q9HAZ1	11.1
-CHEMBL1090356	Q9HBH9	11.1
-CHEMBL1090356	Q9HCP0	11.4
-CHEMBL1090356	Q9NWZ3	11.1
-CHEMBL1090356	Q9NYL2	11.9
-CHEMBL1090356	Q9P1W9	11.9
-CHEMBL1090356	Q9UHD2	11.9
-CHEMBL1090356	Q9UM73	12
-CHEMBL1090356	Q9Y6M4	11.3
-CHEMBL1094408	O00311	11.1
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-CHEMBL1094408	P06493	12.8959
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-CHEMBL1094408	P10721	11.8203
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-CHEMBL1094408	P24941	12.5547
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-CHEMBL1094408	Q00535	12.7596
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-CHEMBL1094408	Q9H4B4	12.4468
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-CHEMBL115220	Q00535	13.0431
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-CHEMBL116070	O95819	12
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-CHEMBL116070	Q16288	12
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-CHEMBL116070	Q9H2G2	12.4
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-CHEMBL116070	Q9UM73	12
-CHEMBL116070	Q9Y6M4	12.2
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-CHEMBL1164265	P07333	12.5
-CHEMBL1164265	P07948	11.9
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-CHEMBL1164265	P08581	13
-CHEMBL1164265	P08922	12.6
-CHEMBL1164265	P10721	12
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-CHEMBL1164265	P30291	11.7
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-CHEMBL1164265	P43405	11.9
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-CHEMBL1164265	Q13131	11.6
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-CHEMBL1164265	Q9UM73	14.0727
-CHEMBL117697	O00311	12
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-CHEMBL117697	O14965	10.6
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-CHEMBL117697	O43293	11
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-CHEMBL117697	O95819	10.7
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-CHEMBL117697	P00533	12.9557
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-CHEMBL117697	P06493	11.2
-CHEMBL117697	P07332	11.8
-CHEMBL117697	P07333	10.4
-CHEMBL117697	P07948	11.9
-CHEMBL117697	P07949	10.8
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-CHEMBL117697	P10721	12
-CHEMBL117697	P11309	10.9
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-CHEMBL117697	P16234	10.4
-CHEMBL117697	P17612	10.8
-CHEMBL117697	P17948	10.6
-CHEMBL117697	P22607	11.8
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-CHEMBL117697	P29317	11.6
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-CHEMBL117697	P34947	10.4
-CHEMBL117697	P35968	11
-CHEMBL117697	P36888	11.7
-CHEMBL117697	P41743	11.4
-CHEMBL117697	P43405	11.9
-CHEMBL117697	P45983	10.4
-CHEMBL117697	P45984	11.5
-CHEMBL117697	P48729	11.2
-CHEMBL117697	P48730	11.2
-CHEMBL117697	P49137	11.2
-CHEMBL117697	P49336	11.6
-CHEMBL117697	P49760	10.7
-CHEMBL117697	P49841	11.3
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-CHEMBL117697	P51617	11.3
-CHEMBL117697	P51812	10.5
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-CHEMBL117697	P52333	11.9
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-CHEMBL117697	P53667	10.7
-CHEMBL117697	P53778	11.3
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-CHEMBL117697	P78368	11.2
-CHEMBL117697	Q00535	11.3
-CHEMBL117697	Q04759	10.1
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-CHEMBL117697	Q05397	10.5
-CHEMBL117697	Q06187	12
-CHEMBL117697	Q07912	10.8
-CHEMBL117697	Q08881	11.9
-CHEMBL117697	Q13131	11.9
-CHEMBL117697	Q13153	11.1
-CHEMBL117697	Q13188	11.2
-CHEMBL117697	Q13464	10.7
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-CHEMBL117697	Q13557	11.3
-CHEMBL117697	Q13627	12.1
-CHEMBL117697	Q13882	11.7
-CHEMBL117697	Q13976	11.8
-CHEMBL117697	Q14012	11.4
-CHEMBL117697	Q14289	11.9
-CHEMBL117697	Q14680	11.9
-CHEMBL117697	Q15303	11.5
-CHEMBL117697	Q16288	12
-CHEMBL117697	Q16513	11.2
-CHEMBL117697	Q16539	10.5
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-CHEMBL117697	Q7KZI7	11.2
-CHEMBL117697	Q8IU85	10.1
-CHEMBL117697	Q96GD4	10.9
-CHEMBL117697	Q96KB5	11.1
-CHEMBL117697	Q96SB4	11.2
-CHEMBL117697	Q9H2G2	11.1
-CHEMBL117697	Q9H2X6	11.6
-CHEMBL117697	Q9H4B4	11.2
-CHEMBL117697	Q9HAZ1	12.1
-CHEMBL117697	Q9HBH9	11.1
-CHEMBL117697	Q9HCP0	11.3
-CHEMBL117697	Q9NWZ3	11.1
-CHEMBL117697	Q9NYL2	11.2
-CHEMBL117697	Q9P1W9	11.9
-CHEMBL117697	Q9UM73	10.8
-CHEMBL117697	Q9Y6M4	11.3
-CHEMBL1190711	O00311	13.8001
-CHEMBL1190711	O00444	11.9
-CHEMBL1190711	O14757	11.2
-CHEMBL1190711	O14965	11.9
-CHEMBL1190711	O15075	11.1
-CHEMBL1190711	O15264	11.2
-CHEMBL1190711	O15530	11.5
-CHEMBL1190711	O43293	12
-CHEMBL1190711	O43781	12.4
-CHEMBL1190711	O60674	11.9
-CHEMBL1190711	O75116	13.6
-CHEMBL1190711	O75582	11.8
-CHEMBL1190711	O95819	13.1
-CHEMBL1190711	O96013	11.4
-CHEMBL1190711	O96017	11.9
-CHEMBL1190711	P00519	12.3
-CHEMBL1190711	P00533	11.8
-CHEMBL1190711	P04626	11.9
-CHEMBL1190711	P04629	11.7
-CHEMBL1190711	P06213	11.4
-CHEMBL1190711	P06239	11.7
-CHEMBL1190711	P06241	12.2
-CHEMBL1190711	P06493	12.4
-CHEMBL1190711	P07333	12.3
-CHEMBL1190711	P07949	12
-CHEMBL1190711	P08069	11.8
-CHEMBL1190711	P08581	12.5
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-CHEMBL1190711	P11362	11.4
-CHEMBL1190711	P12931	11.8
-CHEMBL1190711	P15735	12.1
-CHEMBL1190711	P17612	11.2
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-CHEMBL1190711	P27448	11.3
-CHEMBL1190711	P28482	11.6
-CHEMBL1190711	P29317	11.6
-CHEMBL1190711	P29597	11.8
-CHEMBL1190711	P31749	11.2
-CHEMBL1190711	P31751	11.2
-CHEMBL1190711	P35968	11.2
-CHEMBL1190711	P36888	13.5
-CHEMBL1190711	P41743	11.4
-CHEMBL1190711	P45983	11.6
-CHEMBL1190711	P45984	11.5
-CHEMBL1190711	P48729	11.3
-CHEMBL1190711	P48730	11.2
-CHEMBL1190711	P49137	11.2
-CHEMBL1190711	P49760	13
-CHEMBL1190711	P49841	13.8001
-CHEMBL1190711	P51617	11.2
-CHEMBL1190711	P51812	11.2
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-CHEMBL1190711	P52333	11.9
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-CHEMBL1190711	P68400	11.3
-CHEMBL1190711	P78368	11.2
-CHEMBL1190711	Q00535	13
-CHEMBL1190711	Q06187	12
-CHEMBL1190711	Q08881	11.9
-CHEMBL1190711	Q13131	11.9
-CHEMBL1190711	Q13153	11.1
-CHEMBL1190711	Q13188	11.9
-CHEMBL1190711	Q13464	12.8
-CHEMBL1190711	Q13554	11.2
-CHEMBL1190711	Q13555	11.7
-CHEMBL1190711	Q13557	11.3
-CHEMBL1190711	Q13627	12.4
-CHEMBL1190711	Q13882	11.7
-CHEMBL1190711	Q13976	11.8
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-CHEMBL1190711	Q14680	11.9
-CHEMBL1190711	Q15303	11.5
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-CHEMBL1190711	Q16513	13.1
-CHEMBL1190711	Q16620	11.4
-CHEMBL1190711	Q16644	11.1
-CHEMBL1190711	Q96GD4	12.7
-CHEMBL1190711	Q96KB5	11.9
-CHEMBL1190711	Q96SB4	11.2
-CHEMBL1190711	Q9H2G2	12.2
-CHEMBL1190711	Q9H2X6	12.4
-CHEMBL1190711	Q9H4B4	11.2
-CHEMBL1190711	Q9HAZ1	14.1
-CHEMBL1190711	Q9HBH9	12.1
-CHEMBL1190711	Q9HCP0	11.3
-CHEMBL1190711	Q9NWZ3	11.1
-CHEMBL1190711	Q9NYL2	11.2
-CHEMBL1190711	Q9P1W9	12.1
-CHEMBL1190711	Q9UM73	12
-CHEMBL1190711	Q9Y6M4	11.3
-CHEMBL1230122	O00311	12
-CHEMBL1230122	O00444	11.5
-CHEMBL1230122	O14757	11.2
-CHEMBL1230122	O14920	11.6
-CHEMBL1230122	O14965	11.5
-CHEMBL1230122	O15075	11.1
-CHEMBL1230122	O15111	11.5
-CHEMBL1230122	O15264	11.2
-CHEMBL1230122	O15530	11.5
-CHEMBL1230122	O43293	12
-CHEMBL1230122	O43781	11.3
-CHEMBL1230122	O60674	11.9
-CHEMBL1230122	O75116	11.2
-CHEMBL1230122	O75582	11.8
-CHEMBL1230122	O95819	11.7
-CHEMBL1230122	O96013	11.4
-CHEMBL1230122	O96017	11.4
-CHEMBL1230122	P00519	12.3
-CHEMBL1230122	P00533	11.8
-CHEMBL1230122	P04626	11.9
-CHEMBL1230122	P04629	11.7
-CHEMBL1230122	P06213	11.4
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-CHEMBL1230122	P06241	12.2
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-CHEMBL1230122	P07332	11.8
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-CHEMBL1230122	P08581	11.6
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-CHEMBL1230122	P11309	11.1
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-CHEMBL1230122	P15735	11.4
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-CHEMBL1230122	P23443	11.3
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-CHEMBL1230122	P36888	11.7
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-CHEMBL1230122	P45983	13.3688
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-CHEMBL1241473	P49137	14.3
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-CHEMBL1241473	Q08881	13.9
-CHEMBL1241473	Q13131	14.2002
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-CHEMBL1241473	Q13464	12.9
-CHEMBL1241473	Q13627	14.3
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-CHEMBL1241473	Q13976	11.8
-CHEMBL1241473	Q14012	12.2
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-CHEMBL1241473	Q14680	13.5
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-CHEMBL1241473	Q7KZI7	13.9
-CHEMBL1241473	Q96GD4	14.3
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-CHEMBL1241473	Q9H2G2	13.9
-CHEMBL1241473	Q9H2X6	13.8001
-CHEMBL1241473	Q9H4B4	14
-CHEMBL1241473	Q9HAZ1	14
-CHEMBL1241473	Q9HBH9	11.1
-CHEMBL1241473	Q9NWZ3	13.6
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-CHEMBL1241473	Q9P1W9	11.9
-CHEMBL1241473	Q9UM73	13.1
-CHEMBL1242373	O00311	12
-CHEMBL1242373	O00444	12.7
-CHEMBL1242373	O14757	11.2
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-CHEMBL1242373	O43293	12
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-CHEMBL1242373	O75116	13.2
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-CHEMBL1242373	O96017	12
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-CHEMBL1242373	P06213	11.4
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-CHEMBL1242373	P07948	13
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-CHEMBL1242373	P15735	11.4
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-CHEMBL1242373	P17948	14.3
-CHEMBL1242373	P22607	11.8
-CHEMBL1242373	P23443	13.5
-CHEMBL1242373	P24941	11.2
-CHEMBL1242373	P27448	11.6
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-CHEMBL1242373	P29317	13.6
-CHEMBL1242373	P29597	11.8
-CHEMBL1242373	P30530	13.9
-CHEMBL1242373	P31749	11.2
-CHEMBL1242373	P31751	11.2
-CHEMBL1242373	P35968	13.1554
-CHEMBL1242373	P36888	14.799
-CHEMBL1242373	P41743	11.4
-CHEMBL1242373	P43405	11.9
-CHEMBL1242373	P45983	11.6
-CHEMBL1242373	P45984	11.5
-CHEMBL1242373	P48729	11.3
-CHEMBL1242373	P48730	11.2
-CHEMBL1242373	P49137	11.2
-CHEMBL1242373	P49760	12.1
-CHEMBL1242373	P49841	11.6
-CHEMBL1242373	P51617	11.2
-CHEMBL1242373	P51812	12.7
-CHEMBL1242373	P51955	11.1
-CHEMBL1242373	P52333	11.9
-CHEMBL1242373	P53350	11.2
-CHEMBL1242373	P53667	12.3
-CHEMBL1242373	P53778	11.3
-CHEMBL1242373	P68400	11.3
-CHEMBL1242373	P78368	11.4
-CHEMBL1242373	Q00535	11.1
-CHEMBL1242373	Q05397	12.3
-CHEMBL1242373	Q06187	12
-CHEMBL1242373	Q08881	11.9
-CHEMBL1242373	Q13131	12.5
-CHEMBL1242373	Q13153	11.1
-CHEMBL1242373	Q13188	11.2
-CHEMBL1242373	Q13464	12.2
-CHEMBL1242373	Q13554	11.2
-CHEMBL1242373	Q13555	11.3
-CHEMBL1242373	Q13557	11.3
-CHEMBL1242373	Q13627	12.6
-CHEMBL1242373	Q13882	11.7
-CHEMBL1242373	Q13976	11.8
-CHEMBL1242373	Q14012	11.3
-CHEMBL1242373	Q14289	11.9
-CHEMBL1242373	Q14680	12.2
-CHEMBL1242373	Q15303	11.5
-CHEMBL1242373	Q16513	11.2
-CHEMBL1242373	Q16620	12.8
-CHEMBL1242373	Q16644	11.1
-CHEMBL1242373	Q7KZI7	11.4
-CHEMBL1242373	Q96GD4	13.6
-CHEMBL1242373	Q96KB5	11.6
-CHEMBL1242373	Q96SB4	11.6
-CHEMBL1242373	Q9H2G2	13.3
-CHEMBL1242373	Q9H2X6	11.6
-CHEMBL1242373	Q9H4B4	11.8
-CHEMBL1242373	Q9HAZ1	13
-CHEMBL1242373	Q9HBH9	13.2
-CHEMBL1242373	Q9HCP0	11.7
-CHEMBL1242373	Q9NWZ3	11.1
-CHEMBL1242373	Q9NYL2	11.6
-CHEMBL1242373	Q9P1W9	12.4
-CHEMBL1242373	Q9Y6M4	11.3
-CHEMBL1258913	O00311	11.8055
-CHEMBL1258913	O14757	11.8867
-CHEMBL1258913	O14920	11.1
-CHEMBL1258913	O14965	13.8447
-CHEMBL1258913	O60674	11.8642
-CHEMBL1258913	O96013	12.442
-CHEMBL1258913	P00519	11.1
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-CHEMBL1258913	P04629	12.8423
-CHEMBL1258913	P05771	12.0165
-CHEMBL1258913	P06213	11.2542
-CHEMBL1258913	P06239	11.1
-CHEMBL1258913	P07948	11.1
-CHEMBL1258913	P07949	13.0469
-CHEMBL1258913	P08581	11.1
-CHEMBL1258913	P10721	13.5559
-CHEMBL1258913	P11362	13.9539
-CHEMBL1258913	P17612	12.5789
-CHEMBL1258913	P24941	11.1
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-CHEMBL1258913	P35968	12.8905
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-CHEMBL1258913	Q96GD4	13.4468
-CHEMBL1258913	Q9P289	12.4851
-CHEMBL1270230	O00311	13.7576
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-CHEMBL1270230	O14920	11.5202
-CHEMBL1270230	O14965	11.1
-CHEMBL1270230	O60674	11.5815
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-CHEMBL1270230	P05771	11.5318
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-CHEMBL1270230	P06493	11.6086
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-CHEMBL1270230	P24941	11.6607
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-CHEMBL1270230	P36888	11.1
-CHEMBL1270230	P43403	11.1
-CHEMBL1270230	P43405	11.1
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-CHEMBL1270230	P49841	11.957
-CHEMBL1270230	P50750	12.5045
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-CHEMBL1270230	Q00535	11.1
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-CHEMBL1375418	O15530	11.5
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-CHEMBL1375418	O75116	11.2
-CHEMBL1375418	O75582	11.8
-CHEMBL1375418	O95819	11.2
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-CHEMBL1375418	P06213	11.4
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-CHEMBL1375418	Q9H2X6	11.6
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-CHEMBL1375640	O43293	12
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-CHEMBL1375640	Q16288	12
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-CHEMBL1375640	Q7KZI7	11.4
-CHEMBL1375640	Q96GD4	12.2
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-CHEMBL1375640	Q9H2X6	11.7
-CHEMBL1375640	Q9H4B4	11.2
-CHEMBL1375640	Q9HAZ1	14.5001
-CHEMBL1375640	Q9HBH9	11.8
-CHEMBL1375640	Q9HCP0	11.7
-CHEMBL1375640	Q9NYL2	11.2
-CHEMBL1375640	Q9P1W9	11.9
-CHEMBL1375640	Q9UM73	12
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-CHEMBL1516890	O00311	12
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-CHEMBL1516890	O14965	12.7
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-CHEMBL1516890	O43293	12
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-CHEMBL1516890	O95819	12.6
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-CHEMBL1516890	P08069	12
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-CHEMBL1516890	Q7KZI7	11.9
-CHEMBL1516890	Q96GD4	13
-CHEMBL1516890	Q96KB5	11.1
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-CHEMBL1516890	Q9H2G2	12.1
-CHEMBL1516890	Q9H2X6	11.7
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-CHEMBL1516890	Q9HAZ1	12.9
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-CHEMBL1516890	Q9NWZ3	12.9
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-CHEMBL1516890	Q9P1W9	11.9
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-CHEMBL1614705	O00311	12
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-CHEMBL1614705	O43293	12
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-CHEMBL1614705	P78368	11.2
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-CHEMBL1614705	Q05397	11.9
-CHEMBL1614705	Q06187	12
-CHEMBL1614705	Q08881	11.9
-CHEMBL1614705	Q13131	11.3
-CHEMBL1614705	Q13153	11.1
-CHEMBL1614705	Q13188	11.2
-CHEMBL1614705	Q13464	11.1
-CHEMBL1614705	Q13554	11.2
-CHEMBL1614705	Q13555	11.3
-CHEMBL1614705	Q13557	11.3
-CHEMBL1614705	Q13627	11.3
-CHEMBL1614705	Q13882	11.7
-CHEMBL1614705	Q13976	11.8
-CHEMBL1614705	Q14012	11.2
-CHEMBL1614705	Q14289	11.9
-CHEMBL1614705	Q14680	11.9
-CHEMBL1614705	Q15303	11.6
-CHEMBL1614705	Q16288	12
-CHEMBL1614705	Q16513	11.2
-CHEMBL1614705	Q16620	11.4
-CHEMBL1614705	Q16644	11.1
-CHEMBL1614705	Q7KZI7	11.2
-CHEMBL1614705	Q96GD4	11.3
-CHEMBL1614705	Q96KB5	11.1
-CHEMBL1614705	Q96SB4	11.2
-CHEMBL1614705	Q9H2G2	11.1
-CHEMBL1614705	Q9H2X6	11.6
-CHEMBL1614705	Q9H4B4	11.2
-CHEMBL1614705	Q9HAZ1	11.1
-CHEMBL1614705	Q9HBH9	11.1
-CHEMBL1614705	Q9HCP0	11.3
-CHEMBL1614705	Q9NWZ3	11.1
-CHEMBL1614705	Q9NYL2	11.2
-CHEMBL1614705	Q9P1W9	11.9
-CHEMBL1614705	Q9UM73	12
-CHEMBL1614705	Q9Y6M4	11.3
-CHEMBL1624529	O00311	12
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-CHEMBL1624529	O15075	11.1
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-CHEMBL1624529	P06241	12.2
-CHEMBL1624529	P06493	11.2
-CHEMBL1624529	P07332	11.8
-CHEMBL1624529	P07333	11.7
-CHEMBL1624529	P07948	11.9
-CHEMBL1624529	P07949	12
-CHEMBL1624529	P08069	11.8
-CHEMBL1624529	P08581	11.6
-CHEMBL1624529	P10721	12
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-CHEMBL1624529	P17612	11.2
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-CHEMBL1624529	P29317	12.5
-CHEMBL1624529	P29597	11.8
-CHEMBL1624529	P31749	11.2
-CHEMBL1624529	P31751	11.2
-CHEMBL1624529	P35968	11.2
-CHEMBL1624529	P36888	11.7
-CHEMBL1624529	P41743	11.4
-CHEMBL1624529	P43405	11.9
-CHEMBL1624529	P45983	11.6
-CHEMBL1624529	P45984	11.5
-CHEMBL1624529	P48729	11.3
-CHEMBL1624529	P48730	11.2
-CHEMBL1624529	P49137	11.2
-CHEMBL1624529	P49760	11.2
-CHEMBL1624529	P49841	13.6
-CHEMBL1624529	P51812	11.2
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-CHEMBL1624529	Q06187	12
-CHEMBL1624529	Q13131	11.9
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-CHEMBL1624529	Q13464	11.1
-CHEMBL1624529	Q13554	11.2
-CHEMBL1624529	Q13555	11.3
-CHEMBL1624529	Q13557	11.3
-CHEMBL1624529	Q13627	11.3
-CHEMBL1624529	Q13976	11.8
-CHEMBL1624529	Q14012	11.4
-CHEMBL1624529	Q14680	11.9
-CHEMBL1624529	Q15303	11.5
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-CHEMBL1624529	Q16513	11.2
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-CHEMBL1624529	Q96GD4	11.3
-CHEMBL1624529	Q96KB5	11.1
-CHEMBL1624529	Q96SB4	11.2
-CHEMBL1624529	Q9H2G2	11.1
-CHEMBL1624529	Q9H2X6	11.6
-CHEMBL1624529	Q9HAZ1	11.1
-CHEMBL1624529	Q9HBH9	11.1
-CHEMBL1624529	Q9HCP0	11.3
-CHEMBL1624529	Q9NWZ3	11.1
-CHEMBL1624529	Q9NYL2	11.2
-CHEMBL1624529	Q9P1W9	11.9
-CHEMBL1624529	Q9Y6M4	11.3
-CHEMBL1682341	O00311	13.3
-CHEMBL1682341	O14757	11.2
-CHEMBL1682341	O14965	12
-CHEMBL1682341	O15111	11.5
-CHEMBL1682341	O15264	11.2
-CHEMBL1682341	O15530	11.5
-CHEMBL1682341	O43293	12.5
-CHEMBL1682341	O60674	12.0961
-CHEMBL1682341	O75116	13.6724
-CHEMBL1682341	O96013	11.463
-CHEMBL1682341	O96017	11.4
-CHEMBL1682341	P00519	12.3
-CHEMBL1682341	P00533	11.8224
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-CHEMBL1682341	P06213	11.4
-CHEMBL1682341	P06239	11.7
-CHEMBL1682341	P06241	12.2
-CHEMBL1682341	P06493	12.3
-CHEMBL1682341	P07333	11.7
-CHEMBL1682341	P07948	11.9
-CHEMBL1682341	P08069	11.8
-CHEMBL1682341	P08581	11.6
-CHEMBL1682341	P10721	12
-CHEMBL1682341	P11309	11.1335
-CHEMBL1682341	P11362	11.4
-CHEMBL1682341	P12931	11.8
-CHEMBL1682341	P17612	11.9
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-CHEMBL1682341	P22607	11.8
-CHEMBL1682341	P24941	12.3
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-CHEMBL1682341	P35968	11.1758
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-CHEMBL1682358	O75116	13.7979
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-CHEMBL1682358	Q9H2X6	11.9
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-CHEMBL1682545	P11309	11.6379
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-CHEMBL1682545	P49760	12.6
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-CHEMBL1682545	Q9HBH9	12.2
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-CHEMBL1682545	Q9NYL2	11.2
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-CHEMBL1682545	Q9UM73	12
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-CHEMBL1682546	O00311	12
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-CHEMBL1682546	O14757	11.2
-CHEMBL1682546	O14920	11.6
-CHEMBL1682546	O14965	11.8
-CHEMBL1682546	O15075	11.1
-CHEMBL1682546	O15111	11.5
-CHEMBL1682546	O15264	11.2
-CHEMBL1682546	O15530	11.5
-CHEMBL1682546	O43293	12
-CHEMBL1682546	O43781	11.3
-CHEMBL1682546	O60674	11.9193
-CHEMBL1682546	O75116	12.9832
-CHEMBL1682546	O75582	11.8
-CHEMBL1682546	O95819	11.1
-CHEMBL1682546	O96013	11.463
-CHEMBL1682546	O96017	11.4
-CHEMBL1682546	P00519	12.3
-CHEMBL1682546	P00533	11.8224
-CHEMBL1682546	P04626	11.9
-CHEMBL1682546	P04629	11.7
-CHEMBL1682546	P06213	11.4
-CHEMBL1682546	P06239	11.7
-CHEMBL1682546	P06241	12.3
-CHEMBL1682546	P06493	11.2
-CHEMBL1682546	P07332	11.8
-CHEMBL1682546	P07333	11.7
-CHEMBL1682546	P07948	11.9
-CHEMBL1682546	P07949	12
-CHEMBL1682546	P08069	11.8
-CHEMBL1682546	P08581	11.6
-CHEMBL1682546	P08922	11.8
-CHEMBL1682546	P10721	12
-CHEMBL1682546	P11309	11.129
-CHEMBL1682546	P11362	11.4
-CHEMBL1682546	P12931	11.8
-CHEMBL1682546	P15735	11.4
-CHEMBL1682546	P17612	12.1
-CHEMBL1682546	P22607	11.8
-CHEMBL1682546	P23443	12.8
-CHEMBL1682546	P24941	11.3
-CHEMBL1682546	P27448	11.3
-CHEMBL1682546	P28482	11.8
-CHEMBL1682546	P29317	11.6
-CHEMBL1682546	P29597	11.8
-CHEMBL1682546	P30530	11.8
-CHEMBL1682546	P31749	11.2
-CHEMBL1682546	P31751	11.2
-CHEMBL1682546	P35968	11.1758
-CHEMBL1682546	P36888	11.7
-CHEMBL1682546	P41743	11.4
-CHEMBL1682546	P43405	11.9
-CHEMBL1682546	P45983	11.6
-CHEMBL1682546	P45984	11.5
-CHEMBL1682546	P48729	11.3
-CHEMBL1682546	P48730	11.2
-CHEMBL1682546	P49137	11.2
-CHEMBL1682546	P49760	11.8
-CHEMBL1682546	P49841	11.3318
-CHEMBL1682546	P51617	11.2
-CHEMBL1682546	P51812	11.3
-CHEMBL1682546	P51955	11.1
-CHEMBL1682546	P52333	11.9
-CHEMBL1682546	P53350	11.2
-CHEMBL1682546	P53667	11.1
-CHEMBL1682546	P53778	11.3
-CHEMBL1682546	P68400	11.3
-CHEMBL1682546	P78368	11.2
-CHEMBL1682546	Q00535	11.1
-CHEMBL1682546	Q05397	11.9
-CHEMBL1682546	Q06187	12
-CHEMBL1682546	Q08881	11.9
-CHEMBL1682546	Q13131	11.3
-CHEMBL1682546	Q13153	11.1
-CHEMBL1682546	Q13188	11.2
-CHEMBL1682546	Q13464	12.3
-CHEMBL1682546	Q13554	11.2
-CHEMBL1682546	Q13555	11.3
-CHEMBL1682546	Q13557	11.3
-CHEMBL1682546	Q13627	11.9
-CHEMBL1682546	Q13882	11.7
-CHEMBL1682546	Q13976	11.8
-CHEMBL1682546	Q14012	11.3
-CHEMBL1682546	Q14289	11.9
-CHEMBL1682546	Q14680	11.9
-CHEMBL1682546	Q15303	11.5
-CHEMBL1682546	Q16288	12
-CHEMBL1682546	Q16513	12.3
-CHEMBL1682546	Q16620	11.4
-CHEMBL1682546	Q16644	11.1
-CHEMBL1682546	Q7KZI7	11.2
-CHEMBL1682546	Q96GD4	11.9153
-CHEMBL1682546	Q96KB5	11.1
-CHEMBL1682546	Q96SB4	11.2
-CHEMBL1682546	Q9H2G2	11.1
-CHEMBL1682546	Q9H2X6	11.6
-CHEMBL1682546	Q9H4B4	11.2
-CHEMBL1682546	Q9HAZ1	12.7
-CHEMBL1682546	Q9HBH9	11.8
-CHEMBL1682546	Q9HCP0	11.3
-CHEMBL1682546	Q9NWZ3	11.1
-CHEMBL1682546	Q9NYL2	11.2
-CHEMBL1682546	Q9P1W9	11.9
-CHEMBL1682546	Q9UM73	12
-CHEMBL1682546	Q9Y6M4	11.3
-CHEMBL1682552	O00311	12.4
-CHEMBL1682552	O00444	11.5
-CHEMBL1682552	O14757	11.2
-CHEMBL1682552	O14920	11.6
-CHEMBL1682552	O14965	11.4
-CHEMBL1682552	O15075	11.1
-CHEMBL1682552	O15111	11.5
-CHEMBL1682552	O15264	11.2
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-CHEMBL1682552	O43293	12
-CHEMBL1682552	O43781	12.5
-CHEMBL1682552	O60674	11.9
-CHEMBL1682552	O75116	12.5054
-CHEMBL1682552	O75582	11.8
-CHEMBL1682552	O95819	11.1
-CHEMBL1682552	O96013	11.4
-CHEMBL1682552	O96017	11.3
-CHEMBL1682552	P00519	12.3
-CHEMBL1682552	P00533	11.8224
-CHEMBL1682552	P04626	11.9
-CHEMBL1682552	P04629	11.7
-CHEMBL1682552	P06213	11.4
-CHEMBL1682552	P06239	11.7
-CHEMBL1682552	P06241	12.2
-CHEMBL1682552	P06493	11.9
-CHEMBL1682552	P07332	12.3
-CHEMBL1682552	P07333	11.7
-CHEMBL1682552	P07948	11.9
-CHEMBL1682552	P07949	12
-CHEMBL1682552	P08069	11.9
-CHEMBL1682552	P08581	11.6
-CHEMBL1682552	P08922	11.8
-CHEMBL1682552	P10721	12
-CHEMBL1682552	P11309	12.4064
-CHEMBL1682552	P11362	11.4
-CHEMBL1682552	P12931	11.8
-CHEMBL1682552	P15735	11.4
-CHEMBL1682552	P17612	12.7
-CHEMBL1682552	P17948	12.5
-CHEMBL1682552	P22607	11.8
-CHEMBL1682552	P23443	12.4
-CHEMBL1682552	P24941	12
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-CHEMBL1682552	P29317	11.4
-CHEMBL1682552	P29597	11.8
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-CHEMBL1682552	P31749	12
-CHEMBL1682552	P31751	11.4
-CHEMBL1682552	P35968	11.2
-CHEMBL1682552	P36888	11.7
-CHEMBL1682552	P41743	11.4
-CHEMBL1682552	P43405	11.9
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-CHEMBL1682552	P45984	11.5
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-CHEMBL1682552	P49841	13.6
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-CHEMBL1682552	P52333	11.9
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-CHEMBL1682552	P53778	11.3
-CHEMBL1682552	P68400	12.6
-CHEMBL1682552	P78368	12.4
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-CHEMBL1682552	Q96GD4	11.3365
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-CHEMBL1682552	Q9H4B4	11.2
-CHEMBL1682552	Q9HAZ1	14.1
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-CHEMBL1682553	O15264	11.4
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-CHEMBL1682553	O75116	13.1935
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-CHEMBL1682553	P68400	12.9
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-CHEMBL1682553	Q08881	11.9
-CHEMBL1682553	Q13131	11.4
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-CHEMBL1682553	Q13627	13.8001
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-CHEMBL1682553	Q96GD4	11.3813
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-CHEMBL1682553	Q9H2G2	11.1
-CHEMBL1682553	Q9H2X6	12.5
-CHEMBL1682553	Q9H4B4	11.2
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-CHEMBL1682554	P11309	12.7215
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-CHEMBL1682554	P35968	11.1516
-CHEMBL1682554	P49841	13.8606
-CHEMBL1682554	Q96GD4	11.4098
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-CHEMBL17370	P53778	13.0233
-CHEMBL17370	P68400	11.3
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-CHEMBL17370	Q13882	11.7
-CHEMBL17370	Q13976	11.8
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-CHEMBL17370	Q15759	13.0208
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-CHEMBL17370	Q16513	11.2
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-CHEMBL17370	Q16620	11.4
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-CHEMBL17370	Q7KZI7	11.2
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-CHEMBL1738758	P36888	12.3924
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-CHEMBL1825138	O15264	11.2
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-CHEMBL1825138	P08069	12.7
-CHEMBL1825138	P08581	13.9947
-CHEMBL1825138	P08922	14.9013
-CHEMBL1825138	P10721	12
-CHEMBL1825138	P11309	11.3
-CHEMBL1825138	P11362	11.6
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-CHEMBL1825138	P36507	11.5
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-CHEMBL1965836	P11309	14.4002
-CHEMBL1965836	P11362	11.4
-CHEMBL1965836	P12931	11.8
-CHEMBL1965836	P15735	11.8
-CHEMBL1965836	P17948	12.5
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-CHEMBL1965836	P23443	14.2002
-CHEMBL1965836	P24941	13.5
-CHEMBL1965836	P27448	12.3
-CHEMBL1965836	P28482	12.7
-CHEMBL1965836	P29317	11.6
-CHEMBL1965836	P29597	11.8
-CHEMBL1965836	P30530	12.2
-CHEMBL1965836	P31749	14.6003
-CHEMBL1965836	P31751	13.9
-CHEMBL1965836	P35968	11.2
-CHEMBL1965836	P36888	12.1
-CHEMBL1965836	P41743	11.7
-CHEMBL1965836	P43405	11.9
-CHEMBL1965836	P45983	11.6
-CHEMBL1965836	P45984	11.5
-CHEMBL1965836	P48729	12.3
-CHEMBL1965836	P48730	13
-CHEMBL1965836	P49137	11.5
-CHEMBL1965836	P49841	13.8001
-CHEMBL1965836	P51617	11.9
-CHEMBL1965836	P51812	14.2002
-CHEMBL1965836	P51955	11.1
-CHEMBL1965836	P52333	11.9
-CHEMBL1965836	P53350	11.2
-CHEMBL1965836	P53778	12
-CHEMBL1965836	P68400	11.4
-CHEMBL1965836	P78368	12.7
-CHEMBL1965836	Q00535	13.8001
-CHEMBL1965836	Q05397	11.9
-CHEMBL1965836	Q06187	12
-CHEMBL1965836	Q08881	11.9
-CHEMBL1965836	Q13131	13.5
-CHEMBL1965836	Q13153	11.7
-CHEMBL1965836	Q13188	12.7
-CHEMBL1965836	Q13464	14.6003
-CHEMBL1965836	Q13554	12.4
-CHEMBL1965836	Q13555	13.4
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-CHEMBL1965836	Q13882	11.7
-CHEMBL1965836	Q13976	14.2002
-CHEMBL1965836	Q14012	12.6
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-CHEMBL1965836	Q16513	13.3
-CHEMBL1965836	Q16620	11.4
-CHEMBL1965836	Q16644	11.1
-CHEMBL1965836	Q7KZI7	12.6
-CHEMBL1965836	Q96GD4	12.5
-CHEMBL1965836	Q96KB5	11.3
-CHEMBL1965836	Q96SB4	11.4
-CHEMBL1965836	Q9H2G2	11.8
-CHEMBL1965836	Q9H2X6	13.5
-CHEMBL1965836	Q9H4B4	11.2
-CHEMBL1965836	Q9HBH9	11.7
-CHEMBL1965836	Q9HCP0	12.7
-CHEMBL1965836	Q9NWZ3	12.2
-CHEMBL1965836	Q9NYL2	11.2
-CHEMBL1965836	Q9P1W9	14.1
-CHEMBL1965836	Q9UM73	12
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-CHEMBL1965845	O00311	12
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-CHEMBL1965845	O95819	13.4
-CHEMBL1965845	O96013	11.4
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-CHEMBL1965845	P06213	11.4
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-CHEMBL1965845	P22607	11.8
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-CHEMBL1965845	P45983	11.6
-CHEMBL1965845	P45984	11.5
-CHEMBL1965845	P48729	11.3
-CHEMBL1965845	P48730	11.2
-CHEMBL1965845	P49137	11.2
-CHEMBL1965845	P49760	12.7
-CHEMBL1965845	P49841	12.7
-CHEMBL1965845	P51617	12.2
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-CHEMBL1965845	P51955	11.1
-CHEMBL1965845	P52333	11.9
-CHEMBL1965845	P53350	11.2
-CHEMBL1965845	P53778	11.3
-CHEMBL1965845	P68400	11.3
-CHEMBL1965845	P78368	11.2
-CHEMBL1965845	Q00535	12.3
-CHEMBL1965845	Q06187	12
-CHEMBL1965845	Q08881	11.9
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-CHEMBL1965845	Q13554	11.2
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-CHEMBL1965845	Q15303	11.5
-CHEMBL1965845	Q16288	12.6
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-CHEMBL1965845	Q16620	11.4
-CHEMBL1965845	Q16644	11.1
-CHEMBL1965845	Q7KZI7	12.2
-CHEMBL1965845	Q96GD4	13.6
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-CHEMBL1965845	Q9H2G2	12.3
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-CHEMBL1965845	Q9H4B4	11.2
-CHEMBL1965845	Q9HAZ1	13.2
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-CHEMBL1965845	Q9HCP0	11.3
-CHEMBL1965845	Q9NWZ3	12.2
-CHEMBL1965845	Q9NYL2	11.2
-CHEMBL1965845	Q9P1W9	11.9
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-CHEMBL1965988	O00311	12
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-CHEMBL1965988	P07333	14.4002
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-CHEMBL1965988	P17948	15.5001
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-CHEMBL1965988	P24941	11.7
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-CHEMBL1965988	P36888	14.7003
-CHEMBL1965988	P45983	11.6
-CHEMBL1965988	P45984	12
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-CHEMBL1965988	P49760	12
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-CHEMBL1965988	P53350	11.2
-CHEMBL1965988	P53667	11.7
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-CHEMBL1965988	P68400	11.3
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-CHEMBL1965988	Q13188	12
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-CHEMBL1965988	Q15303	11.5
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-CHEMBL1965988	Q16620	13.2
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-CHEMBL1965988	Q7KZI7	12.1
-CHEMBL1965988	Q96GD4	14.7003
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-CHEMBL1965988	Q96SB4	11.5
-CHEMBL1965988	Q9H2G2	12.5
-CHEMBL1965988	Q9H2X6	12.1
-CHEMBL1965988	Q9H4B4	11.2
-CHEMBL1965988	Q9HAZ1	11.4
-CHEMBL1965988	Q9HBH9	12.3
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-CHEMBL1965988	Q9NWZ3	11.1
-CHEMBL1965988	Q9NYL2	11.9
-CHEMBL1965988	Q9P1W9	11.9
-CHEMBL1966040	O00311	14
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-CHEMBL1966040	Q9H2X6	12
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-CHEMBL1966204	O00311	15.2002
-CHEMBL1966204	O43293	13.4
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-CHEMBL1966204	O95819	12
-CHEMBL1966204	O96013	12.9
-CHEMBL1966204	P11309	12.3
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-CHEMBL1966204	P49336	11.8
-CHEMBL1966204	P49760	13.7
-CHEMBL1966204	P50613	13.7
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-CHEMBL1966204	Q00535	14.3
-CHEMBL1966204	Q13188	11.6
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-CHEMBL1966204	Q16513	12.2
-CHEMBL1966204	Q9H2X6	13.7
-CHEMBL1966279	O00311	12
-CHEMBL1966279	O00444	11.5
-CHEMBL1966279	O14757	11.2
-CHEMBL1966279	O15075	11.1
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-CHEMBL1966279	P45983	11.6
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-CHEMBL1966279	P49760	11.2
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-CHEMBL1966279	P68400	11.3
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-CHEMBL1966279	Q13882	11.7
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-CHEMBL1966279	Q9NYL2	11.2
-CHEMBL1966279	Q9P1W9	11.9
-CHEMBL1966279	Q9UM73	12
-CHEMBL1966279	Q9Y6M4	11.3
-CHEMBL1966343	O00311	13.4
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-CHEMBL1966343	O14965	11.9
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-CHEMBL1966343	O43293	13.7
-CHEMBL1966343	O43781	12
-CHEMBL1966343	O60674	12.9
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-CHEMBL1966343	P00519	12.3
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-CHEMBL1966343	P04629	12
-CHEMBL1966343	P06213	11.4
-CHEMBL1966343	P06239	11.7
-CHEMBL1966343	P06241	12.2
-CHEMBL1966343	P06493	12.7
-CHEMBL1966343	P07332	11.8
-CHEMBL1966343	P07333	11.7
-CHEMBL1966343	P07948	11.9
-CHEMBL1966343	P07949	12
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-CHEMBL1966343	P08581	11.6
-CHEMBL1966343	P08922	12.9
-CHEMBL1966343	P10721	12
-CHEMBL1966343	P11309	11.1
-CHEMBL1966343	P11362	11.4
-CHEMBL1966343	P12931	11.8
-CHEMBL1966343	P15735	11.4
-CHEMBL1966343	P17612	11.8
-CHEMBL1966343	P17948	12.5
-CHEMBL1966343	P22607	11.8
-CHEMBL1966343	P23443	11.8
-CHEMBL1966343	P24941	12.7
-CHEMBL1966343	P27448	12.2
-CHEMBL1966343	P28482	11.6
-CHEMBL1966343	P29317	11.6
-CHEMBL1966343	P29597	12.9
-CHEMBL1966343	P30530	11.8
-CHEMBL1966343	P31749	11.2
-CHEMBL1966343	P31751	11.2
-CHEMBL1966343	P35968	11.8
-CHEMBL1966343	P36888	11.7
-CHEMBL1966343	P41743	11.4
-CHEMBL1966343	P43405	11.9
-CHEMBL1966343	P45983	11.6
-CHEMBL1966343	P45984	11.5
-CHEMBL1966343	P48729	11.3
-CHEMBL1966343	P48730	11.2
-CHEMBL1966343	P49137	11.2
-CHEMBL1966343	P49760	12.9
-CHEMBL1966343	P49841	12
-CHEMBL1966343	P51617	11.4
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-CHEMBL1966343	P52333	12.6
-CHEMBL1966343	P53350	11.2
-CHEMBL1966343	P53667	11.4
-CHEMBL1966343	P53778	11.5
-CHEMBL1966343	P68400	11.9
-CHEMBL1966343	P78368	12.1
-CHEMBL1966343	Q00535	12.1
-CHEMBL1966343	Q05397	11.9
-CHEMBL1966343	Q06187	12
-CHEMBL1966343	Q08881	11.9
-CHEMBL1966343	Q13131	11.9
-CHEMBL1966343	Q13153	11.1
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-CHEMBL1966343	Q13464	12.4
-CHEMBL1966343	Q13554	11.9
-CHEMBL1966343	Q13555	12
-CHEMBL1966343	Q13557	11.7
-CHEMBL1966343	Q13627	12.4
-CHEMBL1966343	Q13882	11.7
-CHEMBL1966343	Q13976	13
-CHEMBL1966343	Q14012	11.9
-CHEMBL1966343	Q14289	11.9
-CHEMBL1966343	Q14680	11.9
-CHEMBL1966343	Q15303	11.5
-CHEMBL1966343	Q16288	12
-CHEMBL1966343	Q16513	12
-CHEMBL1966343	Q16620	11.4
-CHEMBL1966343	Q16644	11.1
-CHEMBL1966343	Q7KZI7	12.5
-CHEMBL1966343	Q96GD4	11.9
-CHEMBL1966343	Q96KB5	12.5
-CHEMBL1966343	Q96SB4	11.2
-CHEMBL1966343	Q9H2G2	11.1
-CHEMBL1966343	Q9H2X6	11.8
-CHEMBL1966343	Q9H4B4	11.4
-CHEMBL1966343	Q9HAZ1	14
-CHEMBL1966343	Q9HBH9	11.9
-CHEMBL1966343	Q9HCP0	11.9
-CHEMBL1966343	Q9NYL2	11.2
-CHEMBL1966343	Q9P1W9	11.9
-CHEMBL1966343	Q9UM73	12
-CHEMBL1966343	Q9Y6M4	11.9
-CHEMBL1966514	O00311	12
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-CHEMBL1966514	O14757	11.2
-CHEMBL1966514	O14920	11.6
-CHEMBL1966514	O14965	13.4
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-CHEMBL1966514	O15111	11.5
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-CHEMBL1966514	O15530	11.5
-CHEMBL1966514	O43293	12
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-CHEMBL1966514	P45984	11.5
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-CHEMBL1966514	P49760	12.2
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-CHEMBL1966514	P51617	11.2
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-CHEMBL1966514	Q14289	11.9
-CHEMBL1966514	Q14680	11.9
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-CHEMBL1966514	Q9H2G2	12.6
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-CHEMBL1966514	Q9HBH9	11.8
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-CHEMBL1966628	O00311	14.4002
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-CHEMBL1967531	Q16644	11.1
-CHEMBL1967531	Q7KZI7	12.3
-CHEMBL1967531	Q96KB5	11.1
-CHEMBL1967531	Q96SB4	11.4
-CHEMBL1967531	Q9H2G2	12.5
-CHEMBL1967531	Q9H2X6	13
-CHEMBL1967531	Q9H4B4	11.7
-CHEMBL1967531	Q9HAZ1	12.5
-CHEMBL1967531	Q9HBH9	12.6
-CHEMBL1967531	Q9HCP0	13.8001
-CHEMBL1967531	Q9NWZ3	11.5
-CHEMBL1967531	Q9NYL2	12.4
-CHEMBL1967531	Q9P1W9	11.9
-CHEMBL1967531	Q9UM73	12
-CHEMBL1967531	Q9Y6M4	12.1
-CHEMBL1967544	O00311	12
-CHEMBL1967544	O00444	11.5
-CHEMBL1967544	O14757	11.2
-CHEMBL1967544	O14965	11.9
-CHEMBL1967544	O15075	11.1
-CHEMBL1967544	O15264	11.2
-CHEMBL1967544	O15530	11.5
-CHEMBL1967544	O43293	12.1
-CHEMBL1967544	O43781	12.8
-CHEMBL1967544	O60674	11.9
-CHEMBL1967544	O75116	14.4002
-CHEMBL1967544	O75582	12.6
-CHEMBL1967544	O95819	11.3
-CHEMBL1967544	O96013	11.5
-CHEMBL1967544	O96017	12.4
-CHEMBL1967544	P00519	12.3
-CHEMBL1967544	P04626	11.9
-CHEMBL1967544	P04629	11.7
-CHEMBL1967544	P06213	11.4
-CHEMBL1967544	P06239	11.7
-CHEMBL1967544	P06241	12.2
-CHEMBL1967544	P06493	11.2
-CHEMBL1967544	P07332	11.8
-CHEMBL1967544	P07333	11.7
-CHEMBL1967544	P07948	11.9
-CHEMBL1967544	P07949	12
-CHEMBL1967544	P08069	11.8
-CHEMBL1967544	P08581	11.6
-CHEMBL1967544	P08922	11.8
-CHEMBL1967544	P10721	12
-CHEMBL1967544	P11309	13
-CHEMBL1967544	P11362	11.4
-CHEMBL1967544	P12931	11.8
-CHEMBL1967544	P15735	11.4
-CHEMBL1967544	P17612	13.4
-CHEMBL1967544	P17948	12.5
-CHEMBL1967544	P22607	11.8
-CHEMBL1967544	P23443	12.6
-CHEMBL1967544	P24941	11.2
-CHEMBL1967544	P27448	11.3
-CHEMBL1967544	P28482	11.2
-CHEMBL1967544	P29317	11.6
-CHEMBL1967544	P29597	11.8
-CHEMBL1967544	P30530	11.8
-CHEMBL1967544	P31749	12
-CHEMBL1967544	P31751	11.7
-CHEMBL1967544	P35968	11.2
-CHEMBL1967544	P36888	11.7
-CHEMBL1967544	P41743	11.4
-CHEMBL1967544	P43405	11.9
-CHEMBL1967544	P45983	11.6
-CHEMBL1967544	P45984	11.5
-CHEMBL1967544	P48729	11.3
-CHEMBL1967544	P48730	11.2
-CHEMBL1967544	P49137	11.2
-CHEMBL1967544	P49760	11.9
-CHEMBL1967544	P49841	11.3
-CHEMBL1967544	P51617	11.2
-CHEMBL1967544	P51812	11.8
-CHEMBL1967544	P51955	11.1
-CHEMBL1967544	P52333	11.9
-CHEMBL1967544	P53350	11.2
-CHEMBL1967544	P53778	11.3
-CHEMBL1967544	P68400	11.3
-CHEMBL1967544	P78368	11.2
-CHEMBL1967544	Q00535	11.6
-CHEMBL1967544	Q05397	11.9
-CHEMBL1967544	Q06187	12
-CHEMBL1967544	Q08881	11.9
-CHEMBL1967544	Q13131	11.9
-CHEMBL1967544	Q13153	11.1
-CHEMBL1967544	Q13188	11.2
-CHEMBL1967544	Q13464	13.5
-CHEMBL1967544	Q13554	11.3
-CHEMBL1967544	Q13555	11.4
-CHEMBL1967544	Q13557	11.6
-CHEMBL1967544	Q13627	12.5
-CHEMBL1967544	Q13882	11.7
-CHEMBL1967544	Q13976	13.2
-CHEMBL1967544	Q14012	11.4
-CHEMBL1967544	Q14289	11.9
-CHEMBL1967544	Q14680	12.5
-CHEMBL1967544	Q15303	11.5
-CHEMBL1967544	Q16288	12
-CHEMBL1967544	Q16513	12.6
-CHEMBL1967544	Q16620	11.4
-CHEMBL1967544	Q16644	11.1
-CHEMBL1967544	Q7KZI7	11.2
-CHEMBL1967544	Q96GD4	11.4
-CHEMBL1967544	Q96KB5	11.1
-CHEMBL1967544	Q96SB4	11.2
-CHEMBL1967544	Q9H2G2	11.1
-CHEMBL1967544	Q9H2X6	11.6
-CHEMBL1967544	Q9H4B4	11.2
-CHEMBL1967544	Q9HAZ1	13.1
-CHEMBL1967544	Q9HBH9	11.1
-CHEMBL1967544	Q9HCP0	11.3
-CHEMBL1967544	Q9NWZ3	11.1
-CHEMBL1967544	Q9NYL2	11.2
-CHEMBL1967544	Q9P1W9	12
-CHEMBL1967544	Q9UM73	12
-CHEMBL1967544	Q9Y6M4	11.3
-CHEMBL1967560	O00311	12
-CHEMBL1967560	O00444	11.5
-CHEMBL1967560	O14757	11.2
-CHEMBL1967560	O14965	11.5
-CHEMBL1967560	O15075	11.1
-CHEMBL1967560	O15264	11.2
-CHEMBL1967560	O15530	11.5
-CHEMBL1967560	O43293	12
-CHEMBL1967560	O43781	11.3
-CHEMBL1967560	O60674	11.9
-CHEMBL1967560	O75116	11.2
-CHEMBL1967560	O75582	11.8
-CHEMBL1967560	O95819	11.1
-CHEMBL1967560	O96013	11.4
-CHEMBL1967560	O96017	11.9
-CHEMBL1967560	P00519	12.3
-CHEMBL1967560	P00533	11.8
-CHEMBL1967560	P04626	11.9
-CHEMBL1967560	P04629	11.7
-CHEMBL1967560	P06213	11.4
-CHEMBL1967560	P06239	11.7
-CHEMBL1967560	P06241	12.2
-CHEMBL1967560	P06493	11.2
-CHEMBL1967560	P07332	11.8
-CHEMBL1967560	P07333	11.7
-CHEMBL1967560	P07948	11.9
-CHEMBL1967560	P08069	11.8
-CHEMBL1967560	P08581	11.6
-CHEMBL1967560	P08922	11.8
-CHEMBL1967560	P10721	12
-CHEMBL1967560	P11309	11.1
-CHEMBL1967560	P11362	11.4
-CHEMBL1967560	P12931	11.8
-CHEMBL1967560	P15735	11.4
-CHEMBL1967560	P17612	11.2
-CHEMBL1967560	P17948	12.5
-CHEMBL1967560	P22607	11.8
-CHEMBL1967560	P23443	11.3
-CHEMBL1967560	P24941	11.2
-CHEMBL1967560	P27448	11.3
-CHEMBL1967560	P29317	11.6
-CHEMBL1967560	P29597	11.8
-CHEMBL1967560	P30530	11.8
-CHEMBL1967560	P31749	11.2
-CHEMBL1967560	P31751	11.2
-CHEMBL1967560	P35968	11.2
-CHEMBL1967560	P36888	11.7
-CHEMBL1967560	P41743	11.4
-CHEMBL1967560	P43405	11.9
-CHEMBL1967560	P45983	11.6
-CHEMBL1967560	P45984	11.5
-CHEMBL1967560	P48729	11.3
-CHEMBL1967560	P48730	11.2
-CHEMBL1967560	P49137	11.2
-CHEMBL1967560	P49760	11.2
-CHEMBL1967560	P49841	11.3
-CHEMBL1967560	P51617	11.2
-CHEMBL1967560	P51812	11.2
-CHEMBL1967560	P51955	11.1
-CHEMBL1967560	P52333	11.9
-CHEMBL1967560	P53350	14
-CHEMBL1967560	P53667	11.1
-CHEMBL1967560	P53778	11.3
-CHEMBL1967560	P68400	11.3
-CHEMBL1967560	P78368	11.2
-CHEMBL1967560	Q00535	11.1
-CHEMBL1967560	Q05397	11.9
-CHEMBL1967560	Q06187	12
-CHEMBL1967560	Q08881	11.4
-CHEMBL1967560	Q13131	11.9
-CHEMBL1967560	Q13153	11.1
-CHEMBL1967560	Q13188	11.2
-CHEMBL1967560	Q13464	11.1
-CHEMBL1967560	Q13554	11.2
-CHEMBL1967560	Q13555	11.3
-CHEMBL1967560	Q13557	11.3
-CHEMBL1967560	Q13627	11.3
-CHEMBL1967560	Q13976	11.8
-CHEMBL1967560	Q14012	11.3
-CHEMBL1967560	Q14289	11.9
-CHEMBL1967560	Q14680	11.9
-CHEMBL1967560	Q15303	11.5
-CHEMBL1967560	Q16288	12
-CHEMBL1967560	Q16513	11.2
-CHEMBL1967560	Q16620	11.4
-CHEMBL1967560	Q16644	11.1
-CHEMBL1967560	Q7KZI7	11.2
-CHEMBL1967560	Q96GD4	11.3
-CHEMBL1967560	Q96KB5	11.1
-CHEMBL1967560	Q96SB4	11.2
-CHEMBL1967560	Q9H2G2	11.1
-CHEMBL1967560	Q9H2X6	11.6
-CHEMBL1967560	Q9H4B4	13.4
-CHEMBL1967560	Q9HAZ1	11.1
-CHEMBL1967560	Q9HBH9	11.1
-CHEMBL1967560	Q9NWZ3	11.1
-CHEMBL1967560	Q9NYL2	11.2
-CHEMBL1967560	Q9P1W9	11.9
-CHEMBL1967560	Q9UM73	11.6
-CHEMBL1967564	O00311	12
-CHEMBL1967564	O00444	11.5
-CHEMBL1967564	O14757	11.2
-CHEMBL1967564	O14920	11.6
-CHEMBL1967564	O14965	11.5
-CHEMBL1967564	O15075	11.1
-CHEMBL1967564	O15111	11.5
-CHEMBL1967564	O15264	11.2
-CHEMBL1967564	O15530	11.5
-CHEMBL1967564	O43293	12
-CHEMBL1967564	O43781	11.3
-CHEMBL1967564	O60674	11.9
-CHEMBL1967564	O75116	11.2
-CHEMBL1967564	O75582	11.8
-CHEMBL1967564	O95819	11.2
-CHEMBL1967564	O96013	11.4
-CHEMBL1967564	O96017	11.4
-CHEMBL1967564	P00519	12.3
-CHEMBL1967564	P00533	11.8
-CHEMBL1967564	P04626	11.9
-CHEMBL1967564	P04629	11.7
-CHEMBL1967564	P06213	11.4
-CHEMBL1967564	P06239	11.7
-CHEMBL1967564	P06241	12.2
-CHEMBL1967564	P06493	12.1
-CHEMBL1967564	P07332	11.8
-CHEMBL1967564	P07333	11.7
-CHEMBL1967564	P07948	11.9
-CHEMBL1967564	P07949	12
-CHEMBL1967564	P08069	11.8
-CHEMBL1967564	P08581	11.6
-CHEMBL1967564	P08922	11.8
-CHEMBL1967564	P10721	12
-CHEMBL1967564	P11309	11.1
-CHEMBL1967564	P11362	11.4
-CHEMBL1967564	P12931	11.8
-CHEMBL1967564	P15735	11.4
-CHEMBL1967564	P17612	11.2
-CHEMBL1967564	P17948	12.5
-CHEMBL1967564	P22607	11.8
-CHEMBL1967564	P23443	11.3
-CHEMBL1967564	P24941	12.3
-CHEMBL1967564	P27448	11.3
-CHEMBL1967564	P28482	11.2
-CHEMBL1967564	P29317	11.6
-CHEMBL1967564	P29597	11.8
-CHEMBL1967564	P30530	11.8
-CHEMBL1967564	P31749	11.2
-CHEMBL1967564	P31751	11.2
-CHEMBL1967564	P35968	11.2
-CHEMBL1967564	P36888	11.7
-CHEMBL1967564	P43405	11.9
-CHEMBL1967564	P45983	11.6
-CHEMBL1967564	P45984	11.5
-CHEMBL1967564	P48729	11.3
-CHEMBL1967564	P48730	11.2
-CHEMBL1967564	P49137	11.2
-CHEMBL1967564	P49760	11.2
-CHEMBL1967564	P49841	12.9
-CHEMBL1967564	P51617	11.2
-CHEMBL1967564	P51812	11.2
-CHEMBL1967564	P51955	11.1
-CHEMBL1967564	P52333	11.9
-CHEMBL1967564	P53350	11.2
-CHEMBL1967564	P53667	11.4
-CHEMBL1967564	P53778	11.3
-CHEMBL1967564	P68400	11.3
-CHEMBL1967564	P78368	11.2
-CHEMBL1967564	Q00535	12
-CHEMBL1967564	Q05397	11.9
-CHEMBL1967564	Q06187	12
-CHEMBL1967564	Q08881	11.9
-CHEMBL1967564	Q13131	11.3
-CHEMBL1967564	Q13153	11.1
-CHEMBL1967564	Q13188	11.2
-CHEMBL1967564	Q13464	11.1
-CHEMBL1967564	Q13554	11.2
-CHEMBL1967564	Q13555	11.3
-CHEMBL1967564	Q13557	11.3
-CHEMBL1967564	Q13627	12.4
-CHEMBL1967564	Q13882	11.7
-CHEMBL1967564	Q13976	11.8
-CHEMBL1967564	Q14012	11.3
-CHEMBL1967564	Q14289	11.9
-CHEMBL1967564	Q14680	11.9
-CHEMBL1967564	Q15303	11.5
-CHEMBL1967564	Q16288	12
-CHEMBL1967564	Q16513	11.2
-CHEMBL1967564	Q16620	11.4
-CHEMBL1967564	Q16644	11.1
-CHEMBL1967564	Q7KZI7	11.2
-CHEMBL1967564	Q96GD4	11.3
-CHEMBL1967564	Q96KB5	11.1
-CHEMBL1967564	Q96SB4	11.2
-CHEMBL1967564	Q9H2G2	11.1
-CHEMBL1967564	Q9H2X6	11.6
-CHEMBL1967564	Q9H4B4	11.2
-CHEMBL1967564	Q9HAZ1	12.2
-CHEMBL1967564	Q9HBH9	11.1
-CHEMBL1967564	Q9HCP0	11.3
-CHEMBL1967564	Q9NWZ3	11.1
-CHEMBL1967564	Q9NYL2	11.2
-CHEMBL1967564	Q9P1W9	11.9
-CHEMBL1967564	Q9UM73	12
-CHEMBL1967564	Q9Y6M4	11.3
-CHEMBL1967720	O00311	12
-CHEMBL1967720	O00444	13.4
-CHEMBL1967720	O14757	11.2
-CHEMBL1967720	O14965	14.6003
-CHEMBL1967720	O15075	11.1
-CHEMBL1967720	O15264	11.4
-CHEMBL1967720	O15530	11.9
-CHEMBL1967720	O43293	12
-CHEMBL1967720	O43781	11.3
-CHEMBL1967720	O75116	13.2
-CHEMBL1967720	O75582	11.8
-CHEMBL1967720	O95819	12.8
-CHEMBL1967720	O96013	11.8
-CHEMBL1967720	O96017	12.4
-CHEMBL1967720	P04629	13
-CHEMBL1967720	P06213	12.8
-CHEMBL1967720	P06239	14.7003
-CHEMBL1967720	P06241	13.4
-CHEMBL1967720	P06493	11.2
-CHEMBL1967720	P07332	12.8
-CHEMBL1967720	P07333	14.4002
-CHEMBL1967720	P07948	13.8001
-CHEMBL1967720	P08581	13.5
-CHEMBL1967720	P08922	12
-CHEMBL1967720	P10721	13.5
-CHEMBL1967720	P11309	11.1
-CHEMBL1967720	P11362	13.5
-CHEMBL1967720	P12931	13.1
-CHEMBL1967720	P15735	11.4
-CHEMBL1967720	P16234	11.1
-CHEMBL1967720	P17612	11.2
-CHEMBL1967720	P17948	15.1
-CHEMBL1967720	P22607	13.3
-CHEMBL1967720	P23443	13
-CHEMBL1967720	P24941	11.2
-CHEMBL1967720	P27448	12.4
-CHEMBL1967720	P28482	11.2
-CHEMBL1967720	P29317	12.8
-CHEMBL1967720	P30530	13.9
-CHEMBL1967720	P31749	11.2
-CHEMBL1967720	P31751	11.2
-CHEMBL1967720	P35968	14.4002
-CHEMBL1967720	P36888	15.1
-CHEMBL1967720	P41743	11.5
-CHEMBL1967720	P43405	13.3
-CHEMBL1967720	P45983	11.6
-CHEMBL1967720	P45984	12.2
-CHEMBL1967720	P48729	11.5
-CHEMBL1967720	P48730	11.9
-CHEMBL1967720	P49137	11.2
-CHEMBL1967720	P49760	11.8
-CHEMBL1967720	P49841	11.4
-CHEMBL1967720	P51617	11.2
-CHEMBL1967720	P51812	12.3
-CHEMBL1967720	P51955	13.1
-CHEMBL1967720	P53350	11.2
-CHEMBL1967720	P53667	11.7
-CHEMBL1967720	P53778	11.3
-CHEMBL1967720	P68400	11.3
-CHEMBL1967720	P78368	12.2
-CHEMBL1967720	Q00535	11.1
-CHEMBL1967720	Q05397	12.8
-CHEMBL1967720	Q06187	13.5
-CHEMBL1967720	Q13131	11.9
-CHEMBL1967720	Q13153	11.7
-CHEMBL1967720	Q13188	13
-CHEMBL1967720	Q13464	12.9
-CHEMBL1967720	Q13554	11.2
-CHEMBL1967720	Q13555	11.3
-CHEMBL1967720	Q13557	11.4
-CHEMBL1967720	Q13627	11.3
-CHEMBL1967720	Q13976	11.8
-CHEMBL1967720	Q14012	11.9
-CHEMBL1967720	Q14289	12.4
-CHEMBL1967720	Q14680	11.9
-CHEMBL1967720	Q15303	12.4
-CHEMBL1967720	Q16288	14.2002
-CHEMBL1967720	Q16513	11.2
-CHEMBL1967720	Q16620	12.8
-CHEMBL1967720	Q16644	11.1
-CHEMBL1967720	Q7KZI7	12.6
-CHEMBL1967720	Q96KB5	11.1
-CHEMBL1967720	Q96SB4	11.2
-CHEMBL1967720	Q9H2G2	13.6
-CHEMBL1967720	Q9H2X6	11.6
-CHEMBL1967720	Q9H4B4	11.2
-CHEMBL1967720	Q9HAZ1	11.3
-CHEMBL1967720	Q9HBH9	12
-CHEMBL1967720	Q9HCP0	12.3
-CHEMBL1967720	Q9NWZ3	11.1
-CHEMBL1967720	Q9NYL2	11.2
-CHEMBL1967720	Q9P1W9	11.9
-CHEMBL1967720	Q9UM73	12.1
-CHEMBL1967720	Q9Y6M4	11.4
-CHEMBL1967878	O00311	12.1
-CHEMBL1967878	O00444	14.3
-CHEMBL1967878	O14757	13.1
-CHEMBL1967878	O14965	14.5001
-CHEMBL1967878	O15075	11.5
-CHEMBL1967878	O15264	11.2
-CHEMBL1967878	O15530	13.2
-CHEMBL1967878	O43293	13
-CHEMBL1967878	O60674	14.1
-CHEMBL1967878	O75116	13.5
-CHEMBL1967878	O75582	11.8
-CHEMBL1967878	O95819	13.4
-CHEMBL1967878	O96013	12.2
-CHEMBL1967878	O96017	14.7003
-CHEMBL1967878	P00519	13.5
-CHEMBL1967878	P00533	13.2
-CHEMBL1967878	P04626	13
-CHEMBL1967878	P04629	11.9
-CHEMBL1967878	P06213	13
-CHEMBL1967878	P06239	14.3
-CHEMBL1967878	P06241	14.2002
-CHEMBL1967878	P06493	12.1
-CHEMBL1967878	P07333	13
-CHEMBL1967878	P07948	14
-CHEMBL1967878	P07949	14.9996
-CHEMBL1967878	P08069	12.4
-CHEMBL1967878	P08581	12.5
-CHEMBL1967878	P08922	14.7003
-CHEMBL1967878	P10721	12.9
-CHEMBL1967878	P11309	11.4
-CHEMBL1967878	P11362	14.2002
-CHEMBL1967878	P12931	14.1
-CHEMBL1967878	P15056	11.3
-CHEMBL1967878	P15735	11.4
-CHEMBL1967878	P16234	14.1
-CHEMBL1967878	P17612	12.6
-CHEMBL1967878	P17948	14.2002
-CHEMBL1967878	P22607	13.8001
-CHEMBL1967878	P23443	12.6
-CHEMBL1967878	P24941	12.4
-CHEMBL1967878	P27448	14
-CHEMBL1967878	P28482	11.2
-CHEMBL1967878	P29317	11.6
-CHEMBL1967878	P29597	14.3
-CHEMBL1967878	P30291	11.6
-CHEMBL1967878	P30530	13.7
-CHEMBL1967878	P31749	11.2
-CHEMBL1967878	P31751	11.2
-CHEMBL1967878	P34947	11.5
-CHEMBL1967878	P35968	14.2002
-CHEMBL1967878	P36507	13.2
-CHEMBL1967878	P36888	13.3
-CHEMBL1967878	P41743	12
-CHEMBL1967878	P43405	12.3
-CHEMBL1967878	P45983	13.6
-CHEMBL1967878	P45984	13
-CHEMBL1967878	P48729	11.5
-CHEMBL1967878	P48730	11.7
-CHEMBL1967878	P49137	11.2
-CHEMBL1967878	P49336	11.5
-CHEMBL1967878	P49760	12.6
-CHEMBL1967878	P49841	11.6
-CHEMBL1967878	P50613	12.7
-CHEMBL1967878	P50750	11.9
-CHEMBL1967878	P51617	14.1
-CHEMBL1967878	P51955	12.3
-CHEMBL1967878	P52333	13.4
-CHEMBL1967878	P53667	13.9
-CHEMBL1967878	P53778	11.3
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-CHEMBL1968406	Q08881	11.9
-CHEMBL1968406	Q13131	12.1
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-CHEMBL1968406	Q9H2G2	14.2002
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-CHEMBL1969042	Q9HAZ1	12
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-CHEMBL1969042	Q9HCP0	11.3
-CHEMBL1969042	Q9NYL2	11.2
-CHEMBL1969042	Q9P1W9	11.9
-CHEMBL1969042	Q9UM73	12
-CHEMBL1969042	Q9Y6M4	11.3
-CHEMBL1969049	O00311	12
-CHEMBL1969049	O00444	11.5
-CHEMBL1969049	O14757	11.2
-CHEMBL1969049	O14965	11.9
-CHEMBL1969049	O15075	11.1
-CHEMBL1969049	O15264	11.2
-CHEMBL1969049	O15530	11.5
-CHEMBL1969049	O43293	12
-CHEMBL1969049	O60674	11.9
-CHEMBL1969049	O75582	11.9
-CHEMBL1969049	O95819	11.1
-CHEMBL1969049	O96013	11.4
-CHEMBL1969049	O96017	11.9
-CHEMBL1969049	P00519	12.3
-CHEMBL1969049	P00533	11.8
-CHEMBL1969049	P04626	11.9
-CHEMBL1969049	P04629	11.7
-CHEMBL1969049	P06213	11.4
-CHEMBL1969049	P06239	11.7
-CHEMBL1969049	P06241	12.2
-CHEMBL1969049	P06493	11.2
-CHEMBL1969049	P07333	11.7
-CHEMBL1969049	P07948	11.9
-CHEMBL1969049	P07949	12
-CHEMBL1969049	P08069	11.8
-CHEMBL1969049	P08581	11.6
-CHEMBL1969049	P08922	11.8
-CHEMBL1969049	P10721	12
-CHEMBL1969049	P11309	11.1
-CHEMBL1969049	P11362	11.4
-CHEMBL1969049	P12931	11.8
-CHEMBL1969049	P15735	11.4
-CHEMBL1969049	P17612	13.2
-CHEMBL1969049	P17948	12.5
-CHEMBL1969049	P22607	11.8
-CHEMBL1969049	P23443	11.7
-CHEMBL1969049	P24941	11.5
-CHEMBL1969049	P27448	11.3
-CHEMBL1969049	P28482	12.3
-CHEMBL1969049	P29317	11.6
-CHEMBL1969049	P29597	11.8
-CHEMBL1969049	P31749	11.8
-CHEMBL1969049	P31751	11.5
-CHEMBL1969049	P35968	11.2
-CHEMBL1969049	P36888	11.7
-CHEMBL1969049	P41743	11.4
-CHEMBL1969049	P43405	11.9
-CHEMBL1969049	P45983	11.6
-CHEMBL1969049	P45984	11.5
-CHEMBL1969049	P48729	11.3
-CHEMBL1969049	P48730	11.2
-CHEMBL1969049	P49137	11.2
-CHEMBL1969049	P49760	11.2
-CHEMBL1969049	P49841	13.1
-CHEMBL1969049	P51617	11.2
-CHEMBL1969049	P51812	11.5
-CHEMBL1969049	P51955	11.1
-CHEMBL1969049	P52333	11.9
-CHEMBL1969049	P53350	11.2
-CHEMBL1969049	P53778	11.3
-CHEMBL1969049	P68400	11.3
-CHEMBL1969049	P78368	11.2
-CHEMBL1969049	Q00535	11.1
-CHEMBL1969049	Q06187	12
-CHEMBL1969049	Q08881	11.9
-CHEMBL1969049	Q13131	11.9
-CHEMBL1969049	Q13153	11.1
-CHEMBL1969049	Q13188	11.2
-CHEMBL1969049	Q13464	13.7
-CHEMBL1969049	Q13554	11.2
-CHEMBL1969049	Q13555	11.3
-CHEMBL1969049	Q13557	11.3
-CHEMBL1969049	Q13627	11.3
-CHEMBL1969049	Q13882	11.7
-CHEMBL1969049	Q13976	13.3
-CHEMBL1969049	Q14012	11.4
-CHEMBL1969049	Q14680	11.9
-CHEMBL1969049	Q15303	11.5
-CHEMBL1969049	Q16288	12
-CHEMBL1969049	Q16513	13
-CHEMBL1969049	Q16620	11.4
-CHEMBL1969049	Q16644	11.1
-CHEMBL1969049	Q96GD4	11.3
-CHEMBL1969049	Q96KB5	11.1
-CHEMBL1969049	Q96SB4	11.2
-CHEMBL1969049	Q9H2G2	11.1
-CHEMBL1969049	Q9H2X6	11.6
-CHEMBL1969049	Q9H4B4	11.2
-CHEMBL1969049	Q9HAZ1	11.8
-CHEMBL1969049	Q9HBH9	11.1
-CHEMBL1969049	Q9HCP0	11.3
-CHEMBL1969049	Q9NWZ3	11.1
-CHEMBL1969049	Q9NYL2	11.2
-CHEMBL1969049	Q9P1W9	11.9
-CHEMBL1969049	Q9UM73	12
-CHEMBL1969049	Q9Y6M4	11.3
-CHEMBL1969126	O00311	12
-CHEMBL1969126	O00444	11.5
-CHEMBL1969126	O14757	11.2
-CHEMBL1969126	O14965	11.9
-CHEMBL1969126	O15075	11.1
-CHEMBL1969126	O15264	11.2
-CHEMBL1969126	O15530	11.5
-CHEMBL1969126	O43293	12
-CHEMBL1969126	O43781	11.3
-CHEMBL1969126	O60674	11.9
-CHEMBL1969126	O75116	11.2
-CHEMBL1969126	O75582	11.8
-CHEMBL1969126	O95819	13.3
-CHEMBL1969126	O96013	11.4
-CHEMBL1969126	O96017	11.9
-CHEMBL1969126	P00519	12.3
-CHEMBL1969126	P04629	11.7
-CHEMBL1969126	P06213	11.4
-CHEMBL1969126	P06239	11.7
-CHEMBL1969126	P06241	12.2
-CHEMBL1969126	P06493	11.2
-CHEMBL1969126	P07332	11.8
-CHEMBL1969126	P07333	11.7
-CHEMBL1969126	P07948	11.9
-CHEMBL1969126	P07949	12
-CHEMBL1969126	P08581	11.6
-CHEMBL1969126	P08922	11.8
-CHEMBL1969126	P10721	12
-CHEMBL1969126	P11309	11.1
-CHEMBL1969126	P11362	11.8
-CHEMBL1969126	P12931	11.8
-CHEMBL1969126	P15735	11.4
-CHEMBL1969126	P17612	11.2
-CHEMBL1969126	P22607	11.8
-CHEMBL1969126	P23443	11.3
-CHEMBL1969126	P24941	11.2
-CHEMBL1969126	P27448	11.3
-CHEMBL1969126	P28482	11.2
-CHEMBL1969126	P29317	11.6
-CHEMBL1969126	P29597	11.8
-CHEMBL1969126	P30530	11.8
-CHEMBL1969126	P31749	11.2
-CHEMBL1969126	P31751	11.2
-CHEMBL1969126	P35968	11.2
-CHEMBL1969126	P36888	11.7
-CHEMBL1969126	P41743	11.4
-CHEMBL1969126	P43405	11.9
-CHEMBL1969126	P45983	11.6
-CHEMBL1969126	P45984	12.5
-CHEMBL1969126	P48729	11.3
-CHEMBL1969126	P48730	12.5
-CHEMBL1969126	P49137	11.2
-CHEMBL1969126	P49760	11.2
-CHEMBL1969126	P49841	12
-CHEMBL1969126	P51617	11.2
-CHEMBL1969126	P51812	11.2
-CHEMBL1969126	P51955	11.1
-CHEMBL1969126	P52333	11.9
-CHEMBL1969126	P53350	11.2
-CHEMBL1969126	P53778	11.3
-CHEMBL1969126	P68400	11.3
-CHEMBL1969126	P78368	11.3
-CHEMBL1969126	Q00535	11.1
-CHEMBL1969126	Q05397	11.9
-CHEMBL1969126	Q06187	12
-CHEMBL1969126	Q08881	11.9
-CHEMBL1969126	Q13131	11.9
-CHEMBL1969126	Q13153	11.1
-CHEMBL1969126	Q13188	11.2
-CHEMBL1969126	Q13464	11.1
-CHEMBL1969126	Q13554	11.2
-CHEMBL1969126	Q13555	11.3
-CHEMBL1969126	Q13557	11.3
-CHEMBL1969126	Q13627	11.3
-CHEMBL1969126	Q13882	11.7
-CHEMBL1969126	Q13976	11.8
-CHEMBL1969126	Q14012	11.4
-CHEMBL1969126	Q14289	11.9
-CHEMBL1969126	Q14680	11.9
-CHEMBL1969126	Q15303	11.5
-CHEMBL1969126	Q16288	12
-CHEMBL1969126	Q16513	11.2
-CHEMBL1969126	Q16620	11.4
-CHEMBL1969126	Q16644	11.1
-CHEMBL1969126	Q7KZI7	11.2
-CHEMBL1969126	Q96GD4	11.6
-CHEMBL1969126	Q96KB5	11.1
-CHEMBL1969126	Q96RG2	11.9
-CHEMBL1969126	Q96SB4	11.2
-CHEMBL1969126	Q9H2G2	11.1
-CHEMBL1969126	Q9H2X6	11.6
-CHEMBL1969126	Q9H4B4	11.2
-CHEMBL1969126	Q9HAZ1	11.1
-CHEMBL1969126	Q9HBH9	11.1
-CHEMBL1969126	Q9HCP0	11.3
-CHEMBL1969126	Q9NWZ3	11.1
-CHEMBL1969126	Q9NYL2	11.2
-CHEMBL1969126	Q9P1W9	11.9
-CHEMBL1969126	Q9UM73	12
-CHEMBL1969126	Q9Y6M4	11.3
-CHEMBL1969151	O00311	15.6003
-CHEMBL1969151	O14965	11.9
-CHEMBL1969151	O43293	13.3
-CHEMBL1969151	O60674	12
-CHEMBL1969151	O75116	14.7003
-CHEMBL1969151	O95819	13.5
-CHEMBL1969151	O96013	13.4
-CHEMBL1969151	P00519	11.5
-CHEMBL1969151	P04629	11.6
-CHEMBL1969151	P06239	11.4
-CHEMBL1969151	P06241	11.3
-CHEMBL1969151	P07333	12.4
-CHEMBL1969151	P07949	11.7
-CHEMBL1969151	P08069	11.7
-CHEMBL1969151	P10721	11.5
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-CHEMBL1969151	P11362	11.5
-CHEMBL1969151	P16234	11.7
-CHEMBL1969151	P17612	13.7
-CHEMBL1969151	P17948	11.5
-CHEMBL1969151	P24941	13.7
-CHEMBL1969151	P34947	12.3
-CHEMBL1969151	P35968	12
-CHEMBL1969151	P36507	12.6
-CHEMBL1969151	P36888	11.9
-CHEMBL1969151	P43405	11.9
-CHEMBL1969151	P45983	12.1
-CHEMBL1969151	P45984	11.5
-CHEMBL1969151	P48729	12.7
-CHEMBL1969151	P49336	13.9
-CHEMBL1969151	P49760	13.5
-CHEMBL1969151	P49841	11.9
-CHEMBL1969151	P50613	13.1
-CHEMBL1969151	P50750	14.4002
-CHEMBL1969151	P51812	13.3
-CHEMBL1969151	P52333	11.9
-CHEMBL1969151	Q00535	14.1
-CHEMBL1969151	Q02750	12.8
-CHEMBL1969151	Q04759	14.2002
-CHEMBL1969151	Q04771	11.7
-CHEMBL1969151	Q04912	13.2
-CHEMBL1969151	Q05397	11.3
-CHEMBL1969151	Q06187	11.3
-CHEMBL1969151	Q07912	11.5
-CHEMBL1969151	Q13131	13.2
-CHEMBL1969151	Q13188	13.2
-CHEMBL1969151	Q13464	14.9996
-CHEMBL1969151	Q13557	12
-CHEMBL1969151	Q13627	13.5
-CHEMBL1969151	Q14680	14.6003
-CHEMBL1969151	Q16288	11.8
-CHEMBL1969151	Q16513	14.1
-CHEMBL1969151	Q16539	11.5
-CHEMBL1969151	Q16620	11.9
-CHEMBL1969151	Q8IU85	11.7
-CHEMBL1969151	Q96GD4	12.2
-CHEMBL1969151	Q9H2X6	13.3
-CHEMBL1969151	Q9HAZ1	14.7003
-CHEMBL1969151	Q9UHD2	11.8
-CHEMBL1969151	Q9UM73	11.9
-CHEMBL1969151	Q9UQM7	12.5
-CHEMBL1969190	O00311	12
-CHEMBL1969190	O00444	11.5
-CHEMBL1969190	O14757	11.2
-CHEMBL1969190	O14965	13.4
-CHEMBL1969190	O15075	11.1
-CHEMBL1969190	O15264	11.2
-CHEMBL1969190	O15530	11.5
-CHEMBL1969190	O43293	12
-CHEMBL1969190	O43781	11.5
-CHEMBL1969190	O60674	11.9
-CHEMBL1969190	O75116	12.6
-CHEMBL1969190	O75582	12.1
-CHEMBL1969190	O95819	11.6
-CHEMBL1969190	O96013	11.4
-CHEMBL1969190	O96017	12.6
-CHEMBL1969190	P00519	12.4
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-CHEMBL1969190	P04626	11.9
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-CHEMBL1969190	P06213	11.6
-CHEMBL1969190	P06239	13
-CHEMBL1969190	P06241	12.6
-CHEMBL1969190	P06493	11.2
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-CHEMBL1969190	P07948	13.2
-CHEMBL1969190	P07949	13.2
-CHEMBL1969190	P08069	11.8
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-CHEMBL1969190	P08922	11.8
-CHEMBL1969190	P10721	12
-CHEMBL1969190	P11309	11.1
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-CHEMBL1969190	P12931	11.8
-CHEMBL1969190	P15735	11.4
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-CHEMBL1969190	P17948	13.9
-CHEMBL1969190	P22607	11.8
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-CHEMBL1969190	P27448	11.8
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-CHEMBL1969190	P29317	11.6
-CHEMBL1969190	P29597	11.8
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-CHEMBL1969190	P36888	13.5
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-CHEMBL1969190	P43405	11.9
-CHEMBL1969190	P45983	11.6
-CHEMBL1969190	P45984	11.5
-CHEMBL1969190	P48729	11.3
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-CHEMBL1969190	P49137	11.2
-CHEMBL1969190	P49760	11.4
-CHEMBL1969190	P49841	11.3
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-CHEMBL1969190	P51812	11.6
-CHEMBL1969190	P51955	11.9
-CHEMBL1969190	P52333	11.9
-CHEMBL1969190	P53350	11.2
-CHEMBL1969190	P53667	11.1
-CHEMBL1969190	P53778	11.3
-CHEMBL1969190	P68400	11.3
-CHEMBL1969190	P78368	11.2
-CHEMBL1969190	Q00535	11.1
-CHEMBL1969190	Q05397	12.5
-CHEMBL1969190	Q06187	12
-CHEMBL1969190	Q08881	12.2
-CHEMBL1969190	Q13131	11.9
-CHEMBL1969190	Q13153	11.1
-CHEMBL1969190	Q13188	12.3
-CHEMBL1969190	Q13464	12
-CHEMBL1969190	Q13554	11.2
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-CHEMBL1969190	Q13557	11.3
-CHEMBL1969190	Q13627	11.3
-CHEMBL1969190	Q13882	11.7
-CHEMBL1969190	Q13976	11.8
-CHEMBL1969190	Q14012	11.6
-CHEMBL1969190	Q14289	12.2
-CHEMBL1969190	Q14680	11.9
-CHEMBL1969190	Q15303	11.7
-CHEMBL1969190	Q16513	11.2
-CHEMBL1969190	Q16620	12
-CHEMBL1969190	Q16644	11.1
-CHEMBL1969190	Q7KZI7	12.3
-CHEMBL1969190	Q96GD4	14.6003
-CHEMBL1969190	Q96KB5	11.1
-CHEMBL1969190	Q96SB4	11.3
-CHEMBL1969190	Q9H2G2	12
-CHEMBL1969190	Q9H2X6	12.1
-CHEMBL1969190	Q9H4B4	11.5
-CHEMBL1969190	Q9HAZ1	11.5
-CHEMBL1969190	Q9HBH9	12
-CHEMBL1969190	Q9HCP0	11.3
-CHEMBL1969190	Q9NWZ3	11.1
-CHEMBL1969190	Q9NYL2	11.2
-CHEMBL1969190	Q9P1W9	11.9
-CHEMBL1969190	Q9Y6M4	11.3
-CHEMBL1969301	O00311	12
-CHEMBL1969301	O00444	11.5
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-CHEMBL1969301	O14965	11.9
-CHEMBL1969301	O15075	11.1
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-CHEMBL1969301	O43293	12
-CHEMBL1969301	O43781	11.3
-CHEMBL1969301	O60674	11.9
-CHEMBL1969301	O75116	11.2
-CHEMBL1969301	O75582	11.8
-CHEMBL1969301	O95819	12.5
-CHEMBL1969301	O96013	11.8
-CHEMBL1969301	O96017	11.9
-CHEMBL1969301	P00519	12.3
-CHEMBL1969301	P00533	11.8
-CHEMBL1969301	P04626	11.9
-CHEMBL1969301	P04629	11.7
-CHEMBL1969301	P06213	11.4
-CHEMBL1969301	P06239	11.7
-CHEMBL1969301	P06241	12.2
-CHEMBL1969301	P06493	11.2
-CHEMBL1969301	P07332	11.8
-CHEMBL1969301	P07333	11.7
-CHEMBL1969301	P07948	11.9
-CHEMBL1969301	P08069	11.8
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-CHEMBL1969301	P10721	12
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-CHEMBL1969301	P12931	11.8
-CHEMBL1969301	P15735	12.5
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-CHEMBL1969301	P22607	11.8
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-CHEMBL1969301	P36888	12.1
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-CHEMBL1969301	P43405	11.9
-CHEMBL1969301	P45983	11.6
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-CHEMBL1969301	P48729	11.8
-CHEMBL1969301	P48730	12.8
-CHEMBL1969301	P49137	11.2
-CHEMBL1969301	P49760	12.5
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-CHEMBL1969301	P51617	13.9
-CHEMBL1969301	P51812	11.6
-CHEMBL1969301	P51955	11.1
-CHEMBL1969301	P52333	11.9
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-CHEMBL1969301	P68400	11.3
-CHEMBL1969301	P78368	11.9
-CHEMBL1969301	Q00535	11.1
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-CHEMBL1969301	Q06187	12
-CHEMBL1969301	Q08881	12.8
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-CHEMBL1969301	Q13464	11.1
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-CHEMBL1969301	Q14680	11.9
-CHEMBL1969301	Q15303	11.5
-CHEMBL1969301	Q16288	12
-CHEMBL1969301	Q16513	12.2
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-CHEMBL1969301	Q7KZI7	11.8
-CHEMBL1969301	Q96GD4	12.8
-CHEMBL1969301	Q96KB5	11.1
-CHEMBL1969301	Q96SB4	11.9
-CHEMBL1969301	Q9H2G2	11.2
-CHEMBL1969301	Q9H2X6	11.6
-CHEMBL1969301	Q9H4B4	11.2
-CHEMBL1969301	Q9HAZ1	12.8
-CHEMBL1969301	Q9HBH9	11.1
-CHEMBL1969301	Q9HCP0	12
-CHEMBL1969301	Q9NWZ3	13.1
-CHEMBL1969301	Q9NYL2	11.2
-CHEMBL1969301	Q9P1W9	11.9
-CHEMBL1969301	Q9UM73	12
-CHEMBL1969301	Q9Y6M4	12.2
-CHEMBL1969372	O00311	12
-CHEMBL1969372	O00444	11.5
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-CHEMBL1969372	O14965	11.9
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-CHEMBL1969372	O43293	12
-CHEMBL1969372	O43781	11.6
-CHEMBL1969372	O60674	11.9
-CHEMBL1969372	O75116	11.2
-CHEMBL1969372	O75582	11.8
-CHEMBL1969372	O95819	12
-CHEMBL1969372	O96013	11.4
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-CHEMBL1969372	P00519	12.3
-CHEMBL1969372	P04629	11.7
-CHEMBL1969372	P06213	11.4
-CHEMBL1969372	P06239	11.7
-CHEMBL1969372	P06241	12.2
-CHEMBL1969372	P06493	11.2
-CHEMBL1969372	P07332	11.8
-CHEMBL1969372	P07333	11.7
-CHEMBL1969372	P07948	11.9
-CHEMBL1969372	P07949	12
-CHEMBL1969372	P08581	11.6
-CHEMBL1969372	P08922	11.8
-CHEMBL1969372	P10721	12
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-CHEMBL1969372	P11362	11.4
-CHEMBL1969372	P12931	11.8
-CHEMBL1969372	P15735	11.4
-CHEMBL1969372	P17612	11.2
-CHEMBL1969372	P17948	12.5
-CHEMBL1969372	P22607	11.8
-CHEMBL1969372	P23443	11.3
-CHEMBL1969372	P24941	11.2
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-CHEMBL1969372	P28482	11.3
-CHEMBL1969372	P29317	11.6
-CHEMBL1969372	P29597	11.8
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-CHEMBL1970074	P12931	11.4
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-CHEMBL1970074	P17612	11.2
-CHEMBL1970074	P17948	14.4002
-CHEMBL1970074	P22607	11.8
-CHEMBL1970074	P23443	12.5
-CHEMBL1970074	P24941	11.2
-CHEMBL1970074	P27448	11.7
-CHEMBL1970074	P28482	11.2
-CHEMBL1970074	P29317	12
-CHEMBL1970074	P29597	11.8
-CHEMBL1970074	P30530	13.3
-CHEMBL1970074	P31749	11.2
-CHEMBL1970074	P31751	11.2
-CHEMBL1970074	P35968	13.8001
-CHEMBL1970074	P36888	13.8001
-CHEMBL1970074	P45983	11.6
-CHEMBL1970074	P45984	11.5
-CHEMBL1970074	P48729	11.3
-CHEMBL1970074	P48730	11.2
-CHEMBL1970074	P49137	11.2
-CHEMBL1970074	P49760	11.7
-CHEMBL1970074	P49841	11.3
-CHEMBL1970074	P51617	11.2
-CHEMBL1970074	P51812	11.7
-CHEMBL1970074	P51955	11.1
-CHEMBL1970074	P52333	11.9
-CHEMBL1970074	P53350	11.9
-CHEMBL1970074	P53667	11.1
-CHEMBL1970074	P53778	11.3
-CHEMBL1970074	P68400	11.3
-CHEMBL1970074	P78368	11.5
-CHEMBL1970074	Q00535	11.1
-CHEMBL1970074	Q05397	11.9
-CHEMBL1970074	Q08881	11.9
-CHEMBL1970074	Q13131	11.3
-CHEMBL1970074	Q13153	11.1
-CHEMBL1970074	Q13188	11.2
-CHEMBL1970074	Q13464	11.9
-CHEMBL1970074	Q13554	11.3
-CHEMBL1970074	Q13555	11.3
-CHEMBL1970074	Q13557	11.3
-CHEMBL1970074	Q13627	11.3
-CHEMBL1970074	Q13976	11.8
-CHEMBL1970074	Q14012	11.3
-CHEMBL1970074	Q14289	11.9
-CHEMBL1970074	Q14680	11.9
-CHEMBL1970074	Q15303	11.5
-CHEMBL1970074	Q16513	11.2
-CHEMBL1970074	Q16620	12.8
-CHEMBL1970074	Q16644	11.1
-CHEMBL1970074	Q7KZI7	11.3
-CHEMBL1970074	Q96GD4	12.1
-CHEMBL1970074	Q96KB5	11.1
-CHEMBL1970074	Q96RG2	11.9
-CHEMBL1970074	Q96SB4	11.9
-CHEMBL1970074	Q9H2G2	11.1
-CHEMBL1970074	Q9H2X6	11.6
-CHEMBL1970074	Q9H4B4	12.3
-CHEMBL1970074	Q9HAZ1	12.1
-CHEMBL1970074	Q9HBH9	11.6
-CHEMBL1970074	Q9HCP0	11.3
-CHEMBL1970074	Q9NWZ3	11.1
-CHEMBL1970074	Q9NYL2	11.2
-CHEMBL1970074	Q9P1W9	11.9
-CHEMBL1970104	O00311	12
-CHEMBL1970104	O00444	12.8
-CHEMBL1970104	O14757	12
-CHEMBL1970104	O14920	11.6
-CHEMBL1970104	O14965	13
-CHEMBL1970104	O15075	11.1
-CHEMBL1970104	O15111	11.8
-CHEMBL1970104	O15264	11.2
-CHEMBL1970104	O15530	11.9
-CHEMBL1970104	O43293	12.1
-CHEMBL1970104	O43781	11.3
-CHEMBL1970104	O60674	13.4
-CHEMBL1970104	O75116	12.1
-CHEMBL1970104	O75582	11.8
-CHEMBL1970104	O95819	12.6
-CHEMBL1970104	O96013	11.9
-CHEMBL1970104	O96017	12.6
-CHEMBL1970104	P00519	12.9
-CHEMBL1970104	P00533	11.8
-CHEMBL1970104	P04626	11.9
-CHEMBL1970104	P04629	13.3
-CHEMBL1970104	P06213	12.3
-CHEMBL1970104	P06239	12.3
-CHEMBL1970104	P06241	12.7
-CHEMBL1970104	P06493	12.5
-CHEMBL1970104	P07332	12.7
-CHEMBL1970104	P07333	12.6
-CHEMBL1970104	P07948	12.7
-CHEMBL1970104	P07949	13.4
-CHEMBL1970104	P08069	12
-CHEMBL1970104	P08581	11.6
-CHEMBL1970104	P08922	12
-CHEMBL1970104	P10721	12.1
-CHEMBL1970104	P11309	11.1
-CHEMBL1970104	P11362	12.4
-CHEMBL1970104	P12931	12.9
-CHEMBL1970104	P15735	12.1
-CHEMBL1970104	P17612	11.3
-CHEMBL1970104	P17948	13.2
-CHEMBL1970104	P22607	12.9
-CHEMBL1970104	P23443	12.4
-CHEMBL1970104	P24941	12.2
-CHEMBL1970104	P27448	12.1
-CHEMBL1970104	P28482	11.2
-CHEMBL1970104	P29317	11.6
-CHEMBL1970104	P29597	12.7
-CHEMBL1970104	P30530	13.3
-CHEMBL1970104	P31749	11.2
-CHEMBL1970104	P31751	11.2
-CHEMBL1970104	P35968	12.7
-CHEMBL1970104	P36888	14.2002
-CHEMBL1970104	P41743	11.4
-CHEMBL1970104	P43405	13.9
-CHEMBL1970104	P45983	12
-CHEMBL1970104	P45984	11.7
-CHEMBL1970104	P48729	12
-CHEMBL1970104	P48730	12.7
-CHEMBL1970104	P49137	11.2
-CHEMBL1970104	P49760	12.6
-CHEMBL1970104	P49841	12
-CHEMBL1970104	P50613	12.8
-CHEMBL1970104	P51617	12.6
-CHEMBL1970104	P51812	12.2
-CHEMBL1970104	P51955	11.4
-CHEMBL1970104	P52333	12.5
-CHEMBL1970104	P53350	11.2
-CHEMBL1970104	P53667	11.8
-CHEMBL1970104	P53778	11.3
-CHEMBL1970104	P68400	12
-CHEMBL1970104	P78368	12.4
-CHEMBL1970104	Q00535	12.5
-CHEMBL1970104	Q05397	11.9
-CHEMBL1970104	Q06187	12
-CHEMBL1970104	Q08881	13.8001
-CHEMBL1970104	Q13131	13
-CHEMBL1970104	Q13153	11.1
-CHEMBL1970104	Q13188	12.3
-CHEMBL1970104	Q13464	12.4
-CHEMBL1970104	Q13554	11.5
-CHEMBL1970104	Q13555	11.6
-CHEMBL1970104	Q13557	11.4
-CHEMBL1970104	Q13627	12.7
-CHEMBL1970104	Q13882	11.7
-CHEMBL1970104	Q13976	11.8
-CHEMBL1970104	Q14012	11.7
-CHEMBL1970104	Q14289	12.6
-CHEMBL1970104	Q14680	12.4
-CHEMBL1970104	Q15303	11.5
-CHEMBL1970104	Q16288	14.3
-CHEMBL1970104	Q16513	12.4
-CHEMBL1970104	Q16620	13
-CHEMBL1970104	Q16644	11.1
-CHEMBL1970104	Q7KZI7	13.2
-CHEMBL1970104	Q96GD4	13.3
-CHEMBL1970104	Q96KB5	11.1
-CHEMBL1970104	Q96RG2	12.7
-CHEMBL1970104	Q96SB4	11.9
-CHEMBL1970104	Q9H2G2	12.6
-CHEMBL1970104	Q9H2X6	12
-CHEMBL1970104	Q9H4B4	11.2
-CHEMBL1970104	Q9HAZ1	13.2
-CHEMBL1970104	Q9HBH9	11.6
-CHEMBL1970104	Q9HCP0	11.9
-CHEMBL1970104	Q9NWZ3	12.1
-CHEMBL1970104	Q9NYL2	11.2
-CHEMBL1970104	Q9P1W9	11.9
-CHEMBL1970104	Q9UHD2	12.9
-CHEMBL1970104	Q9UM73	12.5
-CHEMBL1970104	Q9Y6M4	11.3
-CHEMBL1970142	O00311	12
-CHEMBL1970142	O00444	13.9
-CHEMBL1970142	O14757	11.2
-CHEMBL1970142	O14965	14.2002
-CHEMBL1970142	O15075	11.1
-CHEMBL1970142	O15264	11.2
-CHEMBL1970142	O15530	11.5
-CHEMBL1970142	O43293	12
-CHEMBL1970142	O60674	11.9
-CHEMBL1970142	O75116	13.1
-CHEMBL1970142	O75582	11.8
-CHEMBL1970142	O95819	13.6
-CHEMBL1970142	O96013	11.4
-CHEMBL1970142	O96017	11.9
-CHEMBL1970142	P00519	14.5001
-CHEMBL1970142	P00533	11.8
-CHEMBL1970142	P04626	11.9
-CHEMBL1970142	P04629	14.3
-CHEMBL1970142	P06213	11.7
-CHEMBL1970142	P06239	15.1
-CHEMBL1970142	P06241	13.9
-CHEMBL1970142	P06493	11.2
-CHEMBL1970142	P07333	14.1
-CHEMBL1970142	P07948	14.6003
-CHEMBL1970142	P07949	14.6003
-CHEMBL1970142	P08069	11.8
-CHEMBL1970142	P08581	13.3
-CHEMBL1970142	P08922	14.799
-CHEMBL1970142	P10721	14.2002
-CHEMBL1970142	P11309	11.1
-CHEMBL1970142	P11362	13.8001
-CHEMBL1970142	P12931	13.9
-CHEMBL1970142	P15735	11.4
-CHEMBL1970142	P17612	11.2
-CHEMBL1970142	P17948	15.4002
-CHEMBL1970142	P22607	13.3
-CHEMBL1970142	P23443	13.6
-CHEMBL1970142	P24941	11.2
-CHEMBL1970142	P27448	11.3
-CHEMBL1970142	P28482	11.2
-CHEMBL1970142	P29317	11.9
-CHEMBL1970142	P29597	11.8
-CHEMBL1970142	P30530	14.799
-CHEMBL1970142	P31749	11.2
-CHEMBL1970142	P31751	11.2
-CHEMBL1970142	P35968	14.3
-CHEMBL1970142	P41743	11.4
-CHEMBL1970142	P43405	11.9
-CHEMBL1970142	P45983	11.6
-CHEMBL1970142	P45984	11.5
-CHEMBL1970142	P48729	11.3
-CHEMBL1970142	P48730	11.2
-CHEMBL1970142	P49137	11.2
-CHEMBL1970142	P49760	11.2
-CHEMBL1970142	P49841	11.4
-CHEMBL1970142	P51617	11.2
-CHEMBL1970142	P51812	11.2
-CHEMBL1970142	P51955	13.3
-CHEMBL1970142	P52333	11.9
-CHEMBL1970142	P53778	11.3
-CHEMBL1970142	P68400	11.3
-CHEMBL1970142	P78368	11.2
-CHEMBL1970142	Q00535	11.1
-CHEMBL1970142	Q05397	11.9
-CHEMBL1970142	Q06187	12
-CHEMBL1970142	Q08881	13.9
-CHEMBL1970142	Q13131	11.9
-CHEMBL1970142	Q13153	11.1
-CHEMBL1970142	Q13188	13.6
-CHEMBL1970142	Q13464	13.1
-CHEMBL1970142	Q13554	11.2
-CHEMBL1970142	Q13555	11.3
-CHEMBL1970142	Q13557	11.3
-CHEMBL1970142	Q13627	11.3
-CHEMBL1970142	Q13976	11.8
-CHEMBL1970142	Q14012	11.4
-CHEMBL1970142	Q14289	11.9
-CHEMBL1970142	Q14680	11.9
-CHEMBL1970142	Q15303	11.5
-CHEMBL1970142	Q16288	12
-CHEMBL1970142	Q16513	11.2
-CHEMBL1970142	Q16620	14.1
-CHEMBL1970142	Q16644	11.1
-CHEMBL1970142	Q7KZI7	11.2
-CHEMBL1970142	Q96SB4	11.7
-CHEMBL1970142	Q9H2G2	14.2002
-CHEMBL1970142	Q9H2X6	11.6
-CHEMBL1970142	Q9HAZ1	11.1
-CHEMBL1970142	Q9HBH9	11.2
-CHEMBL1970142	Q9HCP0	11.3
-CHEMBL1970142	Q9NWZ3	11.1
-CHEMBL1970142	Q9NYL2	11.2
-CHEMBL1970142	Q9P1W9	11.9
-CHEMBL1970142	Q9UM73	12.8
-CHEMBL1970142	Q9Y6M4	11.3
-CHEMBL1970189	O00311	12
-CHEMBL1970189	O00444	11.5
-CHEMBL1970189	O14757	11.2
-CHEMBL1970189	O14965	11.9
-CHEMBL1970189	O15075	11.1
-CHEMBL1970189	O15264	11.2
-CHEMBL1970189	O15530	11.5
-CHEMBL1970189	O43293	12
-CHEMBL1970189	O43781	11.3
-CHEMBL1970189	O60674	11.9
-CHEMBL1970189	O75116	11.2
-CHEMBL1970189	O75582	11.8
-CHEMBL1970189	O95819	11.1
-CHEMBL1970189	O96013	11.4
-CHEMBL1970189	O96017	11.9
-CHEMBL1970189	P00519	12.3
-CHEMBL1970189	P00533	11.8
-CHEMBL1970189	P04626	11.9
-CHEMBL1970189	P04629	11.7
-CHEMBL1970189	P06213	11.4
-CHEMBL1970189	P06239	11.7
-CHEMBL1970189	P06241	12.2
-CHEMBL1970189	P06493	11.3
-CHEMBL1970189	P07333	11.7
-CHEMBL1970189	P07948	11.9
-CHEMBL1970189	P07949	12
-CHEMBL1970189	P08069	11.8
-CHEMBL1970189	P08581	11.6
-CHEMBL1970189	P08922	13.8001
-CHEMBL1970189	P10721	12
-CHEMBL1970189	P11309	11.1
-CHEMBL1970189	P11362	11.4
-CHEMBL1970189	P12931	11.8
-CHEMBL1970189	P15735	11.4
-CHEMBL1970189	P17612	11.2
-CHEMBL1970189	P17948	12.5
-CHEMBL1970189	P22607	11.8
-CHEMBL1970189	P23443	11.3
-CHEMBL1970189	P24941	11.2
-CHEMBL1970189	P27448	11.6
-CHEMBL1970189	P28482	11.2
-CHEMBL1970189	P29317	11.6
-CHEMBL1970189	P29597	11.8
-CHEMBL1970189	P30530	11.8
-CHEMBL1970189	P31749	11.2
-CHEMBL1970189	P31751	11.2
-CHEMBL1970189	P35968	11.2
-CHEMBL1970189	P36888	11.7
-CHEMBL1970189	P41743	11.4
-CHEMBL1970189	P43405	11.9
-CHEMBL1970189	P45983	11.6
-CHEMBL1970189	P45984	11.5
-CHEMBL1970189	P48729	11.3
-CHEMBL1970189	P48730	11.2
-CHEMBL1970189	P49137	11.2
-CHEMBL1970189	P49760	11.4
-CHEMBL1970189	P49841	11.3
-CHEMBL1970189	P51617	11.2
-CHEMBL1970189	P51812	11.2
-CHEMBL1970189	P51955	11.1
-CHEMBL1970189	P52333	11.9
-CHEMBL1970189	P53350	11.2
-CHEMBL1970189	P53667	11.2
-CHEMBL1970189	P53778	11.3
-CHEMBL1970189	P68400	11.3
-CHEMBL1970189	P78368	11.2
-CHEMBL1970189	Q00535	11.5
-CHEMBL1970189	Q05397	11.9
-CHEMBL1970189	Q06187	12
-CHEMBL1970189	Q08881	11.9
-CHEMBL1970189	Q13131	11.9
-CHEMBL1970189	Q13153	11.1
-CHEMBL1970189	Q13188	11.2
-CHEMBL1970189	Q13464	11.1
-CHEMBL1970189	Q13554	11.2
-CHEMBL1970189	Q13555	11.3
-CHEMBL1970189	Q13557	11.3
-CHEMBL1970189	Q13627	11.3
-CHEMBL1970189	Q13882	11.7
-CHEMBL1970189	Q13976	11.8
-CHEMBL1970189	Q14012	11.3
-CHEMBL1970189	Q14289	11.9
-CHEMBL1970189	Q14680	11.9
-CHEMBL1970189	Q15303	11.5
-CHEMBL1970189	Q16513	11.2
-CHEMBL1970189	Q16620	11.4
-CHEMBL1970189	Q16644	11.1
-CHEMBL1970189	Q7KZI7	11.2
-CHEMBL1970189	Q96GD4	11.3
-CHEMBL1970189	Q96KB5	11.1
-CHEMBL1970189	Q96SB4	11.2
-CHEMBL1970189	Q9H2G2	11.8
-CHEMBL1970189	Q9H2X6	11.6
-CHEMBL1970189	Q9H4B4	11.2
-CHEMBL1970189	Q9HAZ1	11.2
-CHEMBL1970189	Q9HBH9	11.1
-CHEMBL1970189	Q9HCP0	11.3
-CHEMBL1970189	Q9NWZ3	11.1
-CHEMBL1970189	Q9NYL2	11.2
-CHEMBL1970189	Q9P1W9	11.9
-CHEMBL1970189	Q9Y6M4	11.3
-CHEMBL1970203	O00311	12
-CHEMBL1970203	O00444	13.8001
-CHEMBL1970203	O14757	11.2
-CHEMBL1970203	O14965	14.7003
-CHEMBL1970203	O15075	11.1
-CHEMBL1970203	O15264	11.2
-CHEMBL1970203	O15530	11.5
-CHEMBL1970203	O43293	12
-CHEMBL1970203	O43781	11.3
-CHEMBL1970203	O60674	11.9
-CHEMBL1970203	O75116	11.2
-CHEMBL1970203	O75582	11.8
-CHEMBL1970203	O95819	13.3
-CHEMBL1970203	O96013	11.4
-CHEMBL1970203	O96017	14.9013
-CHEMBL1970203	P00519	12.3
-CHEMBL1970203	P00533	11.8
-CHEMBL1970203	P04626	11.9
-CHEMBL1970203	P04629	11.7
-CHEMBL1970203	P06213	11.4
-CHEMBL1970203	P06239	12.1
-CHEMBL1970203	P06241	12.2
-CHEMBL1970203	P06493	13.2
-CHEMBL1970203	P07332	11.8
-CHEMBL1970203	P07333	11.9
-CHEMBL1970203	P07948	11.9
-CHEMBL1970203	P08069	11.8
-CHEMBL1970203	P08581	12.4
-CHEMBL1970203	P08922	11.8
-CHEMBL1970203	P10721	12
-CHEMBL1970203	P11309	11.1
-CHEMBL1970203	P11362	11.4
-CHEMBL1970203	P12931	11.8
-CHEMBL1970203	P15735	11.4
-CHEMBL1970203	P17612	11.2
-CHEMBL1970203	P17948	12.5
-CHEMBL1970203	P22607	11.8
-CHEMBL1970203	P24941	11.2
-CHEMBL1970203	P27448	11.7
-CHEMBL1970203	P28482	11.2
-CHEMBL1970203	P29317	11.6
-CHEMBL1970203	P29597	11.8
-CHEMBL1970203	P30530	13.4
-CHEMBL1970203	P31749	11.2
-CHEMBL1970203	P31751	11.2
-CHEMBL1970203	P35968	12
-CHEMBL1970203	P36888	12.5
-CHEMBL1970203	P41743	11.4
-CHEMBL1970203	P43405	11.9
-CHEMBL1970203	P45983	11.6
-CHEMBL1970203	P45984	11.5
-CHEMBL1970203	P48729	11.3
-CHEMBL1970203	P48730	11.2
-CHEMBL1970203	P49137	11.3
-CHEMBL1970203	P49760	11.2
-CHEMBL1970203	P49841	11.3
-CHEMBL1970203	P51617	11.2
-CHEMBL1970203	P51812	11.2
-CHEMBL1970203	P51955	11.1
-CHEMBL1970203	P52333	11.9
-CHEMBL1970203	P53350	11.2
-CHEMBL1970203	P53667	11.1
-CHEMBL1970203	P53778	11.3
-CHEMBL1970203	P68400	11.3
-CHEMBL1970203	P78368	11.2
-CHEMBL1970203	Q00535	11.1
-CHEMBL1970203	Q05397	11.9
-CHEMBL1970203	Q06187	12
-CHEMBL1970203	Q08881	11.9
-CHEMBL1970203	Q13131	12.5
-CHEMBL1970203	Q13153	11.1
-CHEMBL1970203	Q13188	13.3
-CHEMBL1970203	Q13464	11.1
-CHEMBL1970203	Q13554	11.2
-CHEMBL1970203	Q13555	11.3
-CHEMBL1970203	Q13557	11.3
-CHEMBL1970203	Q13627	11.3
-CHEMBL1970203	Q13882	11.7
-CHEMBL1970203	Q13976	11.8
-CHEMBL1970203	Q14012	11.4
-CHEMBL1970203	Q14289	11.9
-CHEMBL1970203	Q14680	11.9
-CHEMBL1970203	Q15303	11.5
-CHEMBL1970203	Q16288	12
-CHEMBL1970203	Q16513	11.2
-CHEMBL1970203	Q16620	11.4
-CHEMBL1970203	Q16644	11.1
-CHEMBL1970203	Q7KZI7	11.2
-CHEMBL1970203	Q96KB5	11.1
-CHEMBL1970203	Q96SB4	11.7
-CHEMBL1970203	Q9H2G2	13
-CHEMBL1970203	Q9H2X6	11.6
-CHEMBL1970203	Q9H4B4	11.3
-CHEMBL1970203	Q9HAZ1	11.1
-CHEMBL1970203	Q9HBH9	13.1
-CHEMBL1970203	Q9HCP0	11.3
-CHEMBL1970203	Q9NWZ3	11.1
-CHEMBL1970203	Q9NYL2	11.2
-CHEMBL1970203	Q9P1W9	11.9
-CHEMBL1970203	Q9UM73	12
-CHEMBL1970203	Q9Y6M4	11.3
-CHEMBL1970217	O00311	12
-CHEMBL1970217	O00444	11.5
-CHEMBL1970217	O14757	11.4
-CHEMBL1970217	O14965	11.9
-CHEMBL1970217	O15075	11.1
-CHEMBL1970217	O15264	11.2
-CHEMBL1970217	O15530	11.5
-CHEMBL1970217	O43293	12
-CHEMBL1970217	O60674	11.9
-CHEMBL1970217	O75582	12.8
-CHEMBL1970217	O95819	11.7
-CHEMBL1970217	O96013	11.4
-CHEMBL1970217	O96017	11.9
-CHEMBL1970217	P00519	12.3
-CHEMBL1970217	P00533	11.8
-CHEMBL1970217	P04626	11.9
-CHEMBL1970217	P04629	11.7
-CHEMBL1970217	P06213	11.4
-CHEMBL1970217	P06239	11.7
-CHEMBL1970217	P06241	12.2
-CHEMBL1970217	P06493	11.9
-CHEMBL1970217	P07332	11.8
-CHEMBL1970217	P07333	11.7
-CHEMBL1970217	P07948	11.9
-CHEMBL1970217	P07949	12
-CHEMBL1970217	P08069	11.8
-CHEMBL1970217	P08581	11.6
-CHEMBL1970217	P08922	11.8
-CHEMBL1970217	P10721	12
-CHEMBL1970217	P11309	11.1
-CHEMBL1970217	P11362	11.4
-CHEMBL1970217	P12931	11.8
-CHEMBL1970217	P15735	11.4
-CHEMBL1970217	P17612	13.7
-CHEMBL1970217	P17948	12.5
-CHEMBL1970217	P22607	11.8
-CHEMBL1970217	P23443	12.5
-CHEMBL1970217	P24941	11.8
-CHEMBL1970217	P27448	11.3
-CHEMBL1970217	P28482	12.7
-CHEMBL1970217	P29317	11.6
-CHEMBL1970217	P29597	11.8
-CHEMBL1970217	P31749	12.3
-CHEMBL1970217	P31751	12
-CHEMBL1970217	P35968	11.2
-CHEMBL1970217	P36888	11.7
-CHEMBL1970217	P41743	11.4
-CHEMBL1970217	P43405	11.9
-CHEMBL1970217	P45983	11.6
-CHEMBL1970217	P45984	11.5
-CHEMBL1970217	P48729	11.3
-CHEMBL1970217	P48730	11.2
-CHEMBL1970217	P49137	11.2
-CHEMBL1970217	P49760	11.5
-CHEMBL1970217	P49841	12.7
-CHEMBL1970217	P51617	12.3
-CHEMBL1970217	P51812	12.5
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-CHEMBL1970217	P52333	11.9
-CHEMBL1970217	P53350	11.2
-CHEMBL1970217	P53778	11.3
-CHEMBL1970217	P68400	11.3
-CHEMBL1970217	P78368	11.2
-CHEMBL1970217	Q00535	11.2
-CHEMBL1970217	Q06187	12
-CHEMBL1970217	Q08881	11.9
-CHEMBL1970217	Q13131	11.9
-CHEMBL1970217	Q13153	11.1
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-CHEMBL1970217	Q13464	13.8001
-CHEMBL1970217	Q13554	11.2
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-CHEMBL1970217	Q13557	11.3
-CHEMBL1970217	Q13627	11.7
-CHEMBL1970217	Q13976	12.1
-CHEMBL1970217	Q14012	11.4
-CHEMBL1970217	Q14680	11.9
-CHEMBL1970217	Q15303	11.5
-CHEMBL1970217	Q16288	12
-CHEMBL1970217	Q16513	13.2
-CHEMBL1970217	Q16620	11.4
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-CHEMBL1970217	Q7KZI7	11.2
-CHEMBL1970217	Q96GD4	11.3
-CHEMBL1970217	Q96KB5	11.1
-CHEMBL1970217	Q96SB4	11.2
-CHEMBL1970217	Q9H2G2	11.1
-CHEMBL1970217	Q9H2X6	11.6
-CHEMBL1970217	Q9H4B4	11.2
-CHEMBL1970217	Q9HAZ1	12.2
-CHEMBL1970217	Q9HBH9	11.1
-CHEMBL1970217	Q9HCP0	11.3
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-CHEMBL1970217	Q9NYL2	11.2
-CHEMBL1970217	Q9P1W9	11.9
-CHEMBL1970217	Q9UM73	12
-CHEMBL1970217	Q9Y6M4	11.3
-CHEMBL1970314	O00311	12
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-CHEMBL1970314	O14965	11.9
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-CHEMBL1970314	P00533	12.6
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-CHEMBL1970314	P07333	11.7
-CHEMBL1970314	P07948	11.9
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-CHEMBL1970314	P12931	11.8
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-CHEMBL1970314	P30530	11.9
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-CHEMBL1970314	P31751	11.2
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-CHEMBL1970314	P36888	12.2
-CHEMBL1970314	P41743	11.4
-CHEMBL1970314	P43405	11.9
-CHEMBL1970314	P45983	11.6
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-CHEMBL1970314	P49137	11.2
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-CHEMBL1970314	P68400	11.3
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-CHEMBL1970314	Q05397	11.9
-CHEMBL1970314	Q06187	12
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-CHEMBL1970314	Q13557	11.3
-CHEMBL1970314	Q13627	11.4
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-CHEMBL1970314	Q13976	11.8
-CHEMBL1970314	Q14012	11.6
-CHEMBL1970314	Q14289	11.9
-CHEMBL1970314	Q14680	11.9
-CHEMBL1970314	Q15303	11.5
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-CHEMBL1970314	Q7KZI7	11.2
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-CHEMBL1970314	Q9HBH9	12.3
-CHEMBL1970314	Q9HCP0	11.3
-CHEMBL1970314	Q9NWZ3	12.4
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-CHEMBL1970314	Q9P1W9	11.9
-CHEMBL1970314	Q9UM73	12
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-CHEMBL1970340	O00311	12
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-CHEMBL1970340	P08922	11.8
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-CHEMBL1970340	P50613	10.8
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-CHEMBL1970340	Q00535	11.3
-CHEMBL1970340	Q02750	11.9
-CHEMBL1970340	Q04759	10.8
-CHEMBL1970340	Q04771	12.3
-CHEMBL1970340	Q04912	10.8
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-CHEMBL1970340	Q15303	11.5
-CHEMBL1970340	Q16288	10.6
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-CHEMBL1970340	Q16620	10.8
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-CHEMBL1970340	Q7KZI7	11.2
-CHEMBL1970340	Q8IU85	10.3
-CHEMBL1970340	Q96GD4	11.5
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-CHEMBL1970340	Q9H2G2	11.1
-CHEMBL1970340	Q9H2X6	11.6
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-CHEMBL1970340	Q9HAZ1	12
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-CHEMBL1970340	Q9HCP0	11.3
-CHEMBL1970340	Q9NYL2	11.2
-CHEMBL1970340	Q9P1W9	11.9
-CHEMBL1970340	Q9UM73	11.3
-CHEMBL1970340	Q9UQM7	10.4
-CHEMBL1970340	Q9Y6M4	11.3
-CHEMBL1970522	O00311	13.2
-CHEMBL1970522	O00444	11.8
-CHEMBL1970522	O14757	11.2
-CHEMBL1970522	O14920	11.6
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-CHEMBL1970522	O15111	11.5
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-CHEMBL1970709	Q96SB4	11.2
-CHEMBL1970709	Q9H2G2	11.1
-CHEMBL1970709	Q9H2X6	11.6
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-CHEMBL1970709	Q9HBH9	11.1
-CHEMBL1970709	Q9HCP0	11.3
-CHEMBL1970709	Q9NYL2	11.2
-CHEMBL1970709	Q9P1W9	11.9
-CHEMBL1970709	Q9Y6M4	11.3
-CHEMBL1970903	O00311	14
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-CHEMBL1970903	O14920	11.6
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-CHEMBL1970903	O15111	12.6
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-CHEMBL1970903	O15530	11.9
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-CHEMBL1970903	O43781	12.2
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-CHEMBL1970903	O75116	14.2002
-CHEMBL1970903	O75582	15.2002
-CHEMBL1970903	O95819	13.4
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-CHEMBL1970903	P06213	11.5
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-CHEMBL1970903	P06493	13.4
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-CHEMBL1970903	P07333	11.7
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-CHEMBL1970903	P49760	14.6003
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-CHEMBL1970903	P51617	12.7
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-CHEMBL1970903	P51955	11.1
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-CHEMBL1970903	Q13882	11.7
-CHEMBL1970903	Q13976	12.7
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-CHEMBL1970913	O00311	12
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-CHEMBL1971021	O00311	12
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-CHEMBL1971141	Q13153	11.1
-CHEMBL1971141	Q13188	11.2
-CHEMBL1971141	Q13464	11.1
-CHEMBL1971141	Q13554	11.2
-CHEMBL1971141	Q13555	11.3
-CHEMBL1971141	Q13557	11.3
-CHEMBL1971141	Q13627	11.3
-CHEMBL1971141	Q13882	11.7
-CHEMBL1971141	Q13976	11.8
-CHEMBL1971141	Q14012	11.4
-CHEMBL1971141	Q14289	11.9
-CHEMBL1971141	Q14680	11.9
-CHEMBL1971141	Q15303	11.5
-CHEMBL1971141	Q16288	12
-CHEMBL1971141	Q16513	11.2
-CHEMBL1971141	Q16620	11.4
-CHEMBL1971141	Q16644	11.1
-CHEMBL1971141	Q7KZI7	11.2
-CHEMBL1971141	Q96GD4	11.3
-CHEMBL1971141	Q96KB5	11.1
-CHEMBL1971141	Q96SB4	11.2
-CHEMBL1971141	Q9H2G2	11.1
-CHEMBL1971141	Q9H2X6	11.6
-CHEMBL1971141	Q9H4B4	11.2
-CHEMBL1971141	Q9HAZ1	11.1
-CHEMBL1971141	Q9HBH9	11.1
-CHEMBL1971141	Q9HCP0	11.3
-CHEMBL1971141	Q9NWZ3	11.1
-CHEMBL1971141	Q9NYL2	11.2
-CHEMBL1971141	Q9P1W9	11.9
-CHEMBL1971141	Q9UM73	12
-CHEMBL1971141	Q9Y6M4	11.3
-CHEMBL1971149	O00311	12
-CHEMBL1971149	O00444	11.5
-CHEMBL1971149	O14757	11.2
-CHEMBL1971149	O14965	11.9
-CHEMBL1971149	O15075	11.1
-CHEMBL1971149	O15264	11.2
-CHEMBL1971149	O15530	11.5
-CHEMBL1971149	O43293	12
-CHEMBL1971149	O43781	11.3
-CHEMBL1971149	O60674	11.9
-CHEMBL1971149	O75116	11.2
-CHEMBL1971149	O75582	11.8
-CHEMBL1971149	O95819	11.1
-CHEMBL1971149	O96013	11.4
-CHEMBL1971149	O96017	11.9
-CHEMBL1971149	P04626	11.9
-CHEMBL1971149	P04629	11.7
-CHEMBL1971149	P06213	11.4
-CHEMBL1971149	P06239	11.7
-CHEMBL1971149	P06493	11.2
-CHEMBL1971149	P07332	11.8
-CHEMBL1971149	P07333	11.7
-CHEMBL1971149	P07948	11.9
-CHEMBL1971149	P07949	12
-CHEMBL1971149	P08069	11.8
-CHEMBL1971149	P08581	11.6
-CHEMBL1971149	P08922	11.8
-CHEMBL1971149	P10721	12
-CHEMBL1971149	P11309	11.1
-CHEMBL1971149	P11362	11.4
-CHEMBL1971149	P12931	11.8
-CHEMBL1971149	P15735	11.4
-CHEMBL1971149	P17612	11.2
-CHEMBL1971149	P22607	11.8
-CHEMBL1971149	P23443	11.3
-CHEMBL1971149	P24941	11.2
-CHEMBL1971149	P27448	11.3
-CHEMBL1971149	P28482	11.2
-CHEMBL1971149	P29317	11.6
-CHEMBL1971149	P29597	11.8
-CHEMBL1971149	P30530	11.8
-CHEMBL1971149	P31749	11.2
-CHEMBL1971149	P31751	11.2
-CHEMBL1971149	P35968	11.2
-CHEMBL1971149	P36888	11.7
-CHEMBL1971149	P41743	11.4
-CHEMBL1971149	P43405	11.9
-CHEMBL1971149	P45983	11.9
-CHEMBL1971149	P45984	13.1
-CHEMBL1971149	P48729	11.4
-CHEMBL1971149	P48730	13
-CHEMBL1971149	P49137	11.2
-CHEMBL1971149	P49760	11.2
-CHEMBL1971149	P49841	11.8
-CHEMBL1971149	P51617	11.2
-CHEMBL1971149	P51812	11.2
-CHEMBL1971149	P51955	11.1
-CHEMBL1971149	P52333	11.9
-CHEMBL1971149	P53350	11.2
-CHEMBL1971149	P53778	11.3
-CHEMBL1971149	P68400	11.3
-CHEMBL1971149	P78368	11.2
-CHEMBL1971149	Q00535	11.1
-CHEMBL1971149	Q05397	11.9
-CHEMBL1971149	Q06187	12
-CHEMBL1971149	Q08881	11.9
-CHEMBL1971149	Q13131	11.9
-CHEMBL1971149	Q13153	11.1
-CHEMBL1971149	Q13188	11.2
-CHEMBL1971149	Q13464	11.1
-CHEMBL1971149	Q13554	11.2
-CHEMBL1971149	Q13555	11.3
-CHEMBL1971149	Q13557	11.3
-CHEMBL1971149	Q13627	11.3
-CHEMBL1971149	Q13882	11.7
-CHEMBL1971149	Q13976	11.8
-CHEMBL1971149	Q14012	11.4
-CHEMBL1971149	Q14289	11.9
-CHEMBL1971149	Q14680	11.9
-CHEMBL1971149	Q15303	11.5
-CHEMBL1971149	Q16288	12
-CHEMBL1971149	Q16513	11.2
-CHEMBL1971149	Q16620	11.4
-CHEMBL1971149	Q16644	11.1
-CHEMBL1971149	Q7KZI7	11.2
-CHEMBL1971149	Q96GD4	11.3
-CHEMBL1971149	Q96KB5	11.1
-CHEMBL1971149	Q96SB4	11.2
-CHEMBL1971149	Q9H2G2	11.1
-CHEMBL1971149	Q9H2X6	11.6
-CHEMBL1971149	Q9H4B4	11.2
-CHEMBL1971149	Q9HAZ1	11.1
-CHEMBL1971149	Q9HBH9	11.3
-CHEMBL1971149	Q9HCP0	11.3
-CHEMBL1971149	Q9NWZ3	11.1
-CHEMBL1971149	Q9NYL2	11.2
-CHEMBL1971149	Q9P1W9	11.9
-CHEMBL1971149	Q9UM73	12
-CHEMBL1971149	Q9Y6M4	11.3
-CHEMBL1971172	O00311	15.1
-CHEMBL1971172	O43293	13.3
-CHEMBL1971172	O60674	11.7
-CHEMBL1971172	O75116	11.9
-CHEMBL1971172	O95819	12.9
-CHEMBL1971172	O96013	11.6
-CHEMBL1971172	P11309	11.4
-CHEMBL1971172	P17612	12.8
-CHEMBL1971172	P24941	12.8
-CHEMBL1971172	P36888	12.7
-CHEMBL1971172	P43405	11.9
-CHEMBL1971172	P48729	11.5
-CHEMBL1971172	P49760	13.6
-CHEMBL1971172	P49841	11.9
-CHEMBL1971172	P50613	13.3
-CHEMBL1971172	P50750	13.6
-CHEMBL1971172	P51812	11.9
-CHEMBL1971172	P52333	12.4
-CHEMBL1971172	Q00535	12.6
-CHEMBL1971172	Q13188	12.1
-CHEMBL1971172	Q13557	12.2
-CHEMBL1971172	Q13627	13.3
-CHEMBL1971172	Q14680	13.9
-CHEMBL1971172	Q16513	12.8
-CHEMBL1971172	Q9H2X6	13
-CHEMBL1971172	Q9HAZ1	14.4002
-CHEMBL1971186	O00311	12
-CHEMBL1971186	O00444	11.5
-CHEMBL1971186	O14757	11.2
-CHEMBL1971186	O14965	11.9
-CHEMBL1971186	O15075	11.1
-CHEMBL1971186	O15264	11.2
-CHEMBL1971186	O15530	11.5
-CHEMBL1971186	O43293	12
-CHEMBL1971186	O43781	11.3
-CHEMBL1971186	O60674	11.9
-CHEMBL1971186	O75116	11.2
-CHEMBL1971186	O75582	11.8
-CHEMBL1971186	O95819	11.8
-CHEMBL1971186	O96013	11.4
-CHEMBL1971186	O96017	11.9
-CHEMBL1971186	P00519	12.3
-CHEMBL1971186	P04629	11.7
-CHEMBL1971186	P06213	11.4
-CHEMBL1971186	P06239	11.7
-CHEMBL1971186	P06241	12.2
-CHEMBL1971186	P06493	11.2
-CHEMBL1971186	P07332	11.8
-CHEMBL1971186	P07333	11.7
-CHEMBL1971186	P07948	11.9
-CHEMBL1971186	P07949	12
-CHEMBL1971186	P08581	11.6
-CHEMBL1971186	P08922	11.8
-CHEMBL1971186	P10721	12
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-CHEMBL1971186	P11362	11.4
-CHEMBL1971186	P12931	11.8
-CHEMBL1971186	P15735	11.4
-CHEMBL1971186	P17612	11.2
-CHEMBL1971186	P22607	11.8
-CHEMBL1971186	P23443	11.3
-CHEMBL1971186	P24941	11.2
-CHEMBL1971186	P27448	11.3
-CHEMBL1971186	P28482	12
-CHEMBL1971186	P29317	11.6
-CHEMBL1971186	P29597	11.8
-CHEMBL1971186	P30530	11.8
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-CHEMBL1971186	P31751	11.2
-CHEMBL1971186	P35968	11.2
-CHEMBL1971186	P36888	11.7
-CHEMBL1971186	P41743	11.4
-CHEMBL1971186	P43405	11.9
-CHEMBL1971186	P45983	12.9
-CHEMBL1971186	P45984	13.3
-CHEMBL1971186	P48729	13
-CHEMBL1971186	P49137	11.2
-CHEMBL1971186	P49760	11.2
-CHEMBL1971186	P49841	12.8
-CHEMBL1971186	P51617	11.2
-CHEMBL1971186	P51812	11.2
-CHEMBL1971186	P51955	11.1
-CHEMBL1971186	P52333	11.9
-CHEMBL1971186	P53350	11.2
-CHEMBL1971186	P53778	11.3
-CHEMBL1971186	P68400	11.3
-CHEMBL1971186	P78368	12.1
-CHEMBL1971186	Q00535	11.1
-CHEMBL1971186	Q05397	11.9
-CHEMBL1971186	Q06187	12
-CHEMBL1971186	Q08881	11.9
-CHEMBL1971186	Q13131	11.9
-CHEMBL1971186	Q13153	11.1
-CHEMBL1971186	Q13188	11.2
-CHEMBL1971186	Q13464	11.1
-CHEMBL1971186	Q13554	11.2
-CHEMBL1971186	Q13555	11.3
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-CHEMBL1971186	Q13627	11.3
-CHEMBL1971186	Q13882	11.7
-CHEMBL1971186	Q13976	11.8
-CHEMBL1971186	Q14012	11.8
-CHEMBL1971186	Q14289	11.9
-CHEMBL1971186	Q14680	11.9
-CHEMBL1971186	Q15303	11.5
-CHEMBL1971186	Q16288	12
-CHEMBL1971186	Q16513	11.2
-CHEMBL1971186	Q16620	11.4
-CHEMBL1971186	Q16644	11.1
-CHEMBL1971186	Q7KZI7	11.2
-CHEMBL1971186	Q96GD4	12.1
-CHEMBL1971186	Q96KB5	11.1
-CHEMBL1971186	Q96RG2	11.9
-CHEMBL1971186	Q96SB4	11.2
-CHEMBL1971186	Q9H2G2	11.1
-CHEMBL1971186	Q9H2X6	11.6
-CHEMBL1971186	Q9H4B4	11.2
-CHEMBL1971186	Q9HAZ1	11.1
-CHEMBL1971186	Q9HBH9	11.1
-CHEMBL1971186	Q9HCP0	12.2
-CHEMBL1971186	Q9NWZ3	11.1
-CHEMBL1971186	Q9NYL2	11.2
-CHEMBL1971186	Q9P1W9	12.1
-CHEMBL1971186	Q9UM73	12.4
-CHEMBL1971186	Q9Y6M4	12.7
-CHEMBL1971245	O00311	12
-CHEMBL1971245	O00444	11.5
-CHEMBL1971245	O14757	11.5
-CHEMBL1971245	O14965	11.9
-CHEMBL1971245	O15075	11.1
-CHEMBL1971245	O15264	11.2
-CHEMBL1971245	O15530	11.5
-CHEMBL1971245	O43293	12
-CHEMBL1971245	O60674	11.9
-CHEMBL1971245	O75116	11.2
-CHEMBL1971245	O75582	11.8
-CHEMBL1971245	O95819	11.1
-CHEMBL1971245	O96013	11.4
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-CHEMBL1971245	P00519	12.3
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-CHEMBL1971245	P04626	11.9
-CHEMBL1971245	P04629	11.7
-CHEMBL1971245	P06213	11.4
-CHEMBL1971245	P06239	11.9
-CHEMBL1971245	P06241	12.2
-CHEMBL1971245	P06493	11.2
-CHEMBL1971245	P07333	12.2
-CHEMBL1971245	P07948	11.9
-CHEMBL1971245	P07949	12
-CHEMBL1971245	P08069	11.8
-CHEMBL1971245	P08581	11.6
-CHEMBL1971245	P08922	12.7
-CHEMBL1971245	P10721	12.2
-CHEMBL1971245	P11309	11.1
-CHEMBL1971245	P11362	12.5
-CHEMBL1971245	P12931	11.9
-CHEMBL1971245	P15735	11.4
-CHEMBL1971245	P17612	11.2
-CHEMBL1971245	P17948	12.8
-CHEMBL1971245	P22607	12.4
-CHEMBL1971245	P23443	11.3
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-CHEMBL1971245	P28482	11.2
-CHEMBL1971245	P29317	11.6
-CHEMBL1971245	P29597	11.8
-CHEMBL1971245	P31749	11.2
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-CHEMBL1971245	P35968	12
-CHEMBL1971245	P36888	13.4
-CHEMBL1971245	P41743	11.4
-CHEMBL1971245	P43405	11.9
-CHEMBL1971245	P45983	11.6
-CHEMBL1971245	P45984	11.5
-CHEMBL1971245	P48729	11.3
-CHEMBL1971245	P48730	11.2
-CHEMBL1971245	P49137	11.2
-CHEMBL1971245	P49760	11.2
-CHEMBL1971245	P49841	11.9
-CHEMBL1971245	P51617	11.2
-CHEMBL1971245	P51812	11.2
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-CHEMBL1971245	P52333	11.9
-CHEMBL1971245	P53350	11.6
-CHEMBL1971245	P53778	11.3
-CHEMBL1971245	P68400	11.3
-CHEMBL1971245	P78368	11.2
-CHEMBL1971245	Q00535	11.1
-CHEMBL1971245	Q06187	12
-CHEMBL1971245	Q08881	11.9
-CHEMBL1971245	Q13131	11.9
-CHEMBL1971245	Q13153	11.1
-CHEMBL1971245	Q13188	11.2
-CHEMBL1971245	Q13464	11.1
-CHEMBL1971245	Q13554	11.2
-CHEMBL1971245	Q13555	11.3
-CHEMBL1971245	Q13557	11.3
-CHEMBL1971245	Q13627	11.3
-CHEMBL1971245	Q13882	11.7
-CHEMBL1971245	Q13976	11.8
-CHEMBL1971245	Q14012	11.4
-CHEMBL1971245	Q14680	11.9
-CHEMBL1971245	Q15303	11.5
-CHEMBL1971245	Q16288	12
-CHEMBL1971245	Q16513	11.2
-CHEMBL1971245	Q16620	11.4
-CHEMBL1971245	Q16644	11.1
-CHEMBL1971245	Q96GD4	13.5
-CHEMBL1971245	Q96KB5	11.1
-CHEMBL1971245	Q96SB4	11.2
-CHEMBL1971245	Q9H2G2	11.1
-CHEMBL1971245	Q9H2X6	11.6
-CHEMBL1971245	Q9H4B4	11.2
-CHEMBL1971245	Q9HAZ1	11.2
-CHEMBL1971245	Q9HBH9	11.1
-CHEMBL1971245	Q9HCP0	11.3
-CHEMBL1971245	Q9NWZ3	11.6
-CHEMBL1971245	Q9NYL2	11.5
-CHEMBL1971245	Q9P1W9	11.9
-CHEMBL1971245	Q9UM73	12
-CHEMBL1971245	Q9Y6M4	11.3
-CHEMBL1971649	O00311	12
-CHEMBL1971649	O00444	11.5
-CHEMBL1971649	O14757	11.2
-CHEMBL1971649	O14965	11.9
-CHEMBL1971649	O15075	11.1
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-CHEMBL1971649	O15530	11.5
-CHEMBL1971649	O43293	12
-CHEMBL1971649	O43781	11.3
-CHEMBL1971649	O60674	11.9
-CHEMBL1971649	O75116	12.4
-CHEMBL1971649	O75582	11.8
-CHEMBL1971649	O95819	11.6
-CHEMBL1971649	O96013	11.4
-CHEMBL1971649	O96017	11.9
-CHEMBL1971649	P00519	12.3
-CHEMBL1971649	P00533	11.8
-CHEMBL1971649	P04626	11.9
-CHEMBL1971649	P04629	11.7
-CHEMBL1971649	P06213	11.4
-CHEMBL1971649	P06239	12.3
-CHEMBL1971649	P06241	12.2
-CHEMBL1971649	P06493	12
-CHEMBL1971649	P07333	11.7
-CHEMBL1971649	P07948	11.9
-CHEMBL1971649	P07949	12
-CHEMBL1971649	P08069	11.8
-CHEMBL1971649	P08581	11.6
-CHEMBL1971649	P08922	11.8
-CHEMBL1971649	P10721	12
-CHEMBL1971649	P11309	11.1
-CHEMBL1971649	P11362	11.4
-CHEMBL1971649	P12931	11.8
-CHEMBL1971649	P15735	11.4
-CHEMBL1971649	P17612	11.2
-CHEMBL1971649	P17948	13.2
-CHEMBL1971649	P22607	11.8
-CHEMBL1971649	P23443	11.3
-CHEMBL1971649	P24941	11.2
-CHEMBL1971649	P27448	11.3
-CHEMBL1971649	P28482	11.2
-CHEMBL1971649	P29317	11.6
-CHEMBL1971649	P29597	11.8
-CHEMBL1971649	P30530	12.6
-CHEMBL1971649	P31749	11.2
-CHEMBL1971649	P31751	11.2
-CHEMBL1971649	P35968	12.9
-CHEMBL1971649	P36888	14.1
-CHEMBL1971649	P41743	11.4
-CHEMBL1971649	P43405	11.9
-CHEMBL1971649	P45983	11.6
-CHEMBL1971649	P45984	11.5
-CHEMBL1971649	P48729	11.3
-CHEMBL1971649	P48730	11.2
-CHEMBL1971649	P49137	11.2
-CHEMBL1971649	P49760	11.2
-CHEMBL1971649	P49841	11.3
-CHEMBL1971649	P51617	11.2
-CHEMBL1971649	P51812	11.2
-CHEMBL1971649	P51955	11.1
-CHEMBL1971649	P52333	11.9
-CHEMBL1971649	P53350	11.2
-CHEMBL1971649	P53667	11.1
-CHEMBL1971649	P53778	11.3
-CHEMBL1971649	P68400	11.3
-CHEMBL1971649	P78368	11.5
-CHEMBL1971649	Q00535	11.1
-CHEMBL1971649	Q05397	11.9
-CHEMBL1971649	Q06187	12
-CHEMBL1971649	Q08881	12.1
-CHEMBL1971649	Q13131	11.9
-CHEMBL1971649	Q13153	11.1
-CHEMBL1971649	Q13188	11.2
-CHEMBL1971649	Q13464	11.2
-CHEMBL1971649	Q13554	11.2
-CHEMBL1971649	Q13555	11.3
-CHEMBL1971649	Q13557	11.3
-CHEMBL1971649	Q13627	11.3
-CHEMBL1971649	Q13882	11.7
-CHEMBL1971649	Q13976	11.8
-CHEMBL1971649	Q14012	11.3
-CHEMBL1971649	Q14289	11.9
-CHEMBL1971649	Q14680	11.9
-CHEMBL1971649	Q15303	11.5
-CHEMBL1971649	Q16513	11.2
-CHEMBL1971649	Q16620	11.4
-CHEMBL1971649	Q16644	11.1
-CHEMBL1971649	Q7KZI7	11.2
-CHEMBL1971649	Q96GD4	12.4
-CHEMBL1971649	Q96KB5	11.1
-CHEMBL1971649	Q96SB4	11.2
-CHEMBL1971649	Q9H2G2	11.1
-CHEMBL1971649	Q9H2X6	12.9
-CHEMBL1971649	Q9H4B4	11.2
-CHEMBL1971649	Q9HAZ1	11.5
-CHEMBL1971649	Q9HBH9	11.1
-CHEMBL1971649	Q9HCP0	11.7
-CHEMBL1971649	Q9NWZ3	11.1
-CHEMBL1971649	Q9NYL2	11.2
-CHEMBL1971649	Q9P1W9	11.9
-CHEMBL1971649	Q9Y6M4	11.3
-CHEMBL1971943	O00311	12.8
-CHEMBL1971943	O00444	11.5
-CHEMBL1971943	O14757	12.2
-CHEMBL1971943	O14965	11.9
-CHEMBL1971943	O15075	11.1
-CHEMBL1971943	O15264	11.2
-CHEMBL1971943	O15530	11.8
-CHEMBL1971943	O43293	11.6
-CHEMBL1971943	O43781	13.2
-CHEMBL1971943	O60674	11.7
-CHEMBL1971943	O95819	11.8
-CHEMBL1971943	O96013	11.5
-CHEMBL1971943	O96017	11.9
-CHEMBL1971943	P00519	12.3
-CHEMBL1971943	P00533	11.8
-CHEMBL1971943	P04626	12.6
-CHEMBL1971943	P04629	11.9
-CHEMBL1971943	P06213	12.4
-CHEMBL1971943	P06239	11.4
-CHEMBL1971943	P06241	11.6
-CHEMBL1971943	P06493	11.3
-CHEMBL1971943	P07332	12.5
-CHEMBL1971943	P07333	11.7
-CHEMBL1971943	P07948	12
-CHEMBL1971943	P07949	11.7
-CHEMBL1971943	P08069	11.8
-CHEMBL1971943	P08581	11.7
-CHEMBL1971943	P08922	12.5
-CHEMBL1971943	P10721	12.6
-CHEMBL1971943	P11309	11.6
-CHEMBL1971943	P11362	11.6
-CHEMBL1971943	P12931	11.8
-CHEMBL1971943	P15735	11.4
-CHEMBL1971943	P16234	11.7
-CHEMBL1971943	P17612	13
-CHEMBL1971943	P17948	11.7
-CHEMBL1971943	P22607	11.9
-CHEMBL1971943	P23443	13.2
-CHEMBL1971943	P24941	12.5
-CHEMBL1971943	P27448	11.7
-CHEMBL1971943	P28482	11.2
-CHEMBL1971943	P29317	11.6
-CHEMBL1971943	P29597	11.8
-CHEMBL1971943	P31749	11.2
-CHEMBL1971943	P31751	12.1
-CHEMBL1971943	P34947	11.5
-CHEMBL1971943	P35968	11.7
-CHEMBL1971943	P36507	11.5
-CHEMBL1971943	P36888	11.9
-CHEMBL1971943	P41743	11.4
-CHEMBL1971943	P43405	11.9
-CHEMBL1971943	P45983	11.5
-CHEMBL1971943	P45984	11.5
-CHEMBL1971943	P48729	11.6
-CHEMBL1971943	P48730	11.8
-CHEMBL1971943	P49137	11.2
-CHEMBL1971943	P49336	12.8
-CHEMBL1971943	P49760	11.8
-CHEMBL1971943	P49841	11.9
-CHEMBL1971943	P50613	11.5
-CHEMBL1971943	P50750	11.9
-CHEMBL1971943	P51617	12.6
-CHEMBL1971943	P51812	12
-CHEMBL1971943	P51955	11.1
-CHEMBL1971943	P52333	11.5
-CHEMBL1971943	P53350	11.2
-CHEMBL1971943	P53778	11.3
-CHEMBL1971943	P68400	11.3
-CHEMBL1971943	P78368	11.7
-CHEMBL1971943	Q00535	11.3
-CHEMBL1971943	Q02750	11.7
-CHEMBL1971943	Q04759	11.7
-CHEMBL1971943	Q04771	11.5
-CHEMBL1971943	Q04912	11.5
-CHEMBL1971943	Q05397	11.3
-CHEMBL1971943	Q06187	11.5
-CHEMBL1971943	Q07912	11.5
-CHEMBL1971943	Q08881	11.9
-CHEMBL1971943	Q13131	11.7
-CHEMBL1971943	Q13153	11.1
-CHEMBL1971943	Q13188	12.4
-CHEMBL1971943	Q13554	11.6
-CHEMBL1971943	Q13555	11.6
-CHEMBL1971943	Q13557	11.5
-CHEMBL1971943	Q13627	12.1
-CHEMBL1971943	Q13976	13.5
-CHEMBL1971943	Q14012	11.4
-CHEMBL1971943	Q14680	12.1
-CHEMBL1971943	Q15303	11.7
-CHEMBL1971943	Q16288	11.8
-CHEMBL1971943	Q16513	12.5
-CHEMBL1971943	Q16539	11.5
-CHEMBL1971943	Q16620	11.7
-CHEMBL1971943	Q16644	11.1
-CHEMBL1971943	Q8IU85	11.7
-CHEMBL1971943	Q96GD4	12.8
-CHEMBL1971943	Q96KB5	11.1
-CHEMBL1971943	Q96SB4	11.2
-CHEMBL1971943	Q9H2G2	12.4
-CHEMBL1971943	Q9H2X6	11.6
-CHEMBL1971943	Q9H4B4	11.2
-CHEMBL1971943	Q9HAZ1	13
-CHEMBL1971943	Q9HBH9	11.1
-CHEMBL1971943	Q9HCP0	11.3
-CHEMBL1971943	Q9NWZ3	12.8
-CHEMBL1971943	Q9NYL2	11.2
-CHEMBL1971943	Q9P1W9	11.9
-CHEMBL1971943	Q9UHD2	11.6
-CHEMBL1971943	Q9UM73	11.5
-CHEMBL1971943	Q9UQM7	11.2
-CHEMBL1971943	Q9Y6M4	11.3
-CHEMBL1972119	O00311	12
-CHEMBL1972119	O14757	11.2
-CHEMBL1972119	O14965	11.9
-CHEMBL1972119	O15075	11.1
-CHEMBL1972119	O15264	11.2
-CHEMBL1972119	O15530	11.5
-CHEMBL1972119	O43293	12
-CHEMBL1972119	O60674	11.9
-CHEMBL1972119	O75116	11.2
-CHEMBL1972119	O75582	11.8
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-CHEMBL1972119	O96013	11.4
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-CHEMBL1972119	P00533	11.8
-CHEMBL1972119	P04626	11.9
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-CHEMBL1972119	P06213	11.4
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-CHEMBL1972119	P06493	11.2
-CHEMBL1972119	P07332	11.8
-CHEMBL1972119	P07333	11.7
-CHEMBL1972119	P07948	11.9
-CHEMBL1972119	P07949	12
-CHEMBL1972119	P08069	11.8
-CHEMBL1972119	P08922	11.8
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-CHEMBL1972119	P11362	11.4
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-CHEMBL1972119	P17612	11.2
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-CHEMBL1972119	P29317	11.6
-CHEMBL1972119	P29597	11.8
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-CHEMBL1972119	P35968	11.2
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-CHEMBL1972119	P43405	11.9
-CHEMBL1972119	P45983	11.6
-CHEMBL1972119	P45984	11.5
-CHEMBL1972119	P48729	11.3
-CHEMBL1972119	P48730	11.2
-CHEMBL1972119	P49137	11.2
-CHEMBL1972119	P49760	11.2
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-CHEMBL1972119	P51617	11.2
-CHEMBL1972119	P51812	11.2
-CHEMBL1972119	P51955	11.1
-CHEMBL1972119	P52333	11.9
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-CHEMBL1972119	P68400	13.4
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-CHEMBL1972119	Q08881	11.9
-CHEMBL1972119	Q13131	11.9
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-CHEMBL1972119	Q13188	11.3
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-CHEMBL1972119	Q13627	11.3
-CHEMBL1972119	Q13976	11.8
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-CHEMBL1972119	Q14680	11.9
-CHEMBL1972119	Q15303	11.5
-CHEMBL1972119	Q16288	12
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-CHEMBL1972119	Q7KZI7	11.2
-CHEMBL1972119	Q96GD4	11.3
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-CHEMBL1972119	Q96SB4	11.2
-CHEMBL1972119	Q9H2G2	11.1
-CHEMBL1972119	Q9H2X6	11.6
-CHEMBL1972119	Q9H4B4	11.2
-CHEMBL1972119	Q9HAZ1	11.8
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-CHEMBL1972119	Q9NYL2	11.2
-CHEMBL1972119	Q9P1W9	11.9
-CHEMBL1972119	Q9UM73	12
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-CHEMBL1972125	O00311	12
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-CHEMBL1972125	O15530	11.5
-CHEMBL1972125	O43293	12
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-CHEMBL1972125	P06493	11.2
-CHEMBL1972125	P07332	11.8
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-CHEMBL1972125	P07948	11.9
-CHEMBL1972125	P07949	12
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-CHEMBL1972125	P24941	11.2
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-CHEMBL1972125	P30530	11.8
-CHEMBL1972125	P31749	11.8
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-CHEMBL1972125	P35968	11.2
-CHEMBL1972125	P36888	11.7
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-CHEMBL1972125	P49760	12
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-CHEMBL1972125	Q05397	11.9
-CHEMBL1972125	Q06187	12
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-CHEMBL1972125	Q13627	12
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-CHEMBL1972125	Q14680	12
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-CHEMBL1972125	Q7KZI7	11.3
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-CHEMBL1972125	Q96RG2	11.9
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-CHEMBL1972125	Q9H2G2	11.2
-CHEMBL1972125	Q9H2X6	11.7
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-CHEMBL1972125	Q9HAZ1	11.8
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-CHEMBL1972125	Q9NYL2	11.2
-CHEMBL1972125	Q9P1W9	14.5001
-CHEMBL1972125	Q9UHD2	11.9
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-CHEMBL1972142	O00311	12
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-CHEMBL1972158	O00311	14.9013
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-CHEMBL1972158	Q7KZI7	12.8
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-CHEMBL1972158	Q9HAZ1	14.2002
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-CHEMBL1972158	Q9NWZ3	11.1
-CHEMBL1972158	Q9NYL2	11.2
-CHEMBL1972158	Q9P1W9	11.9
-CHEMBL1972158	Q9UM73	12
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-CHEMBL1972221	O00311	12
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-CHEMBL1972221	O15530	11.5
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-CHEMBL1972221	O43781	11.4
-CHEMBL1972221	O60674	13.5
-CHEMBL1972221	O75116	11.2
-CHEMBL1972221	O95819	11.1
-CHEMBL1972221	O96013	11.4
-CHEMBL1972221	O96017	11.9
-CHEMBL1972221	P00519	12.3
-CHEMBL1972221	P00533	11.8
-CHEMBL1972221	P04626	11.9
-CHEMBL1972221	P04629	11.7
-CHEMBL1972221	P06213	11.4
-CHEMBL1972221	P06239	11.7
-CHEMBL1972221	P06241	12.2
-CHEMBL1972221	P06493	12.9
-CHEMBL1972221	P07332	11.8
-CHEMBL1972221	P07333	11.7
-CHEMBL1972221	P07948	11.9
-CHEMBL1972221	P07949	12
-CHEMBL1972221	P08069	11.8
-CHEMBL1972221	P08581	11.6
-CHEMBL1972221	P08922	11.8
-CHEMBL1972221	P10721	12
-CHEMBL1972221	P11309	11.1
-CHEMBL1972221	P11362	11.4
-CHEMBL1972221	P12931	11.8
-CHEMBL1972221	P15735	11.4
-CHEMBL1972221	P17612	11.2
-CHEMBL1972221	P17948	12.5
-CHEMBL1972221	P22607	11.8
-CHEMBL1972221	P23443	11.3
-CHEMBL1972221	P24941	13.3
-CHEMBL1972221	P27448	11.3
-CHEMBL1972221	P28482	11.8
-CHEMBL1972221	P29317	11.6
-CHEMBL1972221	P29597	13.2
-CHEMBL1972221	P30530	11.8
-CHEMBL1972221	P31749	11.2
-CHEMBL1972221	P31751	11.2
-CHEMBL1972221	P35968	11.2
-CHEMBL1972221	P36888	11.7
-CHEMBL1972221	P41743	11.4
-CHEMBL1972221	P43405	11.9
-CHEMBL1972221	P45983	12
-CHEMBL1972221	P45984	11.8
-CHEMBL1972221	P48729	11.3
-CHEMBL1972221	P48730	11.2
-CHEMBL1972221	P49137	11.2
-CHEMBL1972221	P49760	11.8
-CHEMBL1972221	P49841	13.3
-CHEMBL1972221	P51617	11.2
-CHEMBL1972221	P51812	11.2
-CHEMBL1972221	P51955	11.1
-CHEMBL1972221	P52333	12.7
-CHEMBL1972221	P53350	11.2
-CHEMBL1972221	P53667	11.3
-CHEMBL1972221	P53778	11.7
-CHEMBL1972221	P68400	11.3
-CHEMBL1972221	P78368	11.2
-CHEMBL1972221	Q00535	12.5
-CHEMBL1972221	Q05397	11.9
-CHEMBL1972221	Q06187	12
-CHEMBL1972221	Q08881	11.9
-CHEMBL1972221	Q13131	11.9
-CHEMBL1972221	Q13153	11.1
-CHEMBL1972221	Q13188	11.2
-CHEMBL1972221	Q13464	11.1
-CHEMBL1972221	Q13554	11.2
-CHEMBL1972221	Q13555	11.3
-CHEMBL1972221	Q13557	11.3
-CHEMBL1972221	Q13627	12.6
-CHEMBL1972221	Q13882	11.7
-CHEMBL1972221	Q13976	11.8
-CHEMBL1972221	Q14012	11.4
-CHEMBL1972221	Q14289	11.9
-CHEMBL1972221	Q14680	11.9
-CHEMBL1972221	Q15303	11.5
-CHEMBL1972221	Q16288	12
-CHEMBL1972221	Q16513	11.3
-CHEMBL1972221	Q16620	11.4
-CHEMBL1972221	Q16644	11.1
-CHEMBL1972221	Q7KZI7	11.2
-CHEMBL1972221	Q96GD4	11.3
-CHEMBL1972221	Q96KB5	11.1
-CHEMBL1972221	Q96SB4	11.2
-CHEMBL1972221	Q9H2G2	11.1
-CHEMBL1972221	Q9H2X6	11.6
-CHEMBL1972221	Q9H4B4	11.2
-CHEMBL1972221	Q9HAZ1	12.5
-CHEMBL1972221	Q9HBH9	11.1
-CHEMBL1972221	Q9HCP0	11.7
-CHEMBL1972221	Q9NWZ3	11.1
-CHEMBL1972221	Q9NYL2	11.2
-CHEMBL1972221	Q9P1W9	11.9
-CHEMBL1972221	Q9UM73	12
-CHEMBL1972221	Q9Y6M4	11.3
-CHEMBL1972290	O00311	14.7003
-CHEMBL1972290	O43293	13.2
-CHEMBL1972290	O75116	13.9
-CHEMBL1972290	O95819	13.5
-CHEMBL1972290	O96013	13.7
-CHEMBL1972290	P11309	12.2
-CHEMBL1972290	P17612	13.9
-CHEMBL1972290	P24941	12.5
-CHEMBL1972290	P36888	13.8001
-CHEMBL1972290	P43405	11.9
-CHEMBL1972290	P48729	12.5
-CHEMBL1972290	P49336	13.8001
-CHEMBL1972290	P49760	13.8001
-CHEMBL1972290	P49841	12.2
-CHEMBL1972290	P50613	13.1
-CHEMBL1972290	P50750	13.2
-CHEMBL1972290	P52333	12.1
-CHEMBL1972290	Q00535	13.6
-CHEMBL1972290	Q13188	13.1
-CHEMBL1972290	Q13464	13.6
-CHEMBL1972290	Q13557	12.1
-CHEMBL1972290	Q13627	13.9
-CHEMBL1972290	Q14680	14.799
-CHEMBL1972290	Q16513	14.4002
-CHEMBL1972290	Q9H2X6	13.7
-CHEMBL1972290	Q9HAZ1	14.4002
-CHEMBL1972339	O00311	15.5001
-CHEMBL1972339	O43293	13.4
-CHEMBL1972339	O75116	13.6
-CHEMBL1972339	O95819	12.7
-CHEMBL1972339	O96013	13.2
-CHEMBL1972339	P11309	12.7
-CHEMBL1972339	P17612	14.3
-CHEMBL1972339	P24941	12.9
-CHEMBL1972339	P36888	12.8
-CHEMBL1972339	P43405	12
-CHEMBL1972339	P48729	12.6
-CHEMBL1972339	P49336	14
-CHEMBL1972339	P49760	12.8
-CHEMBL1972339	P49841	13.8001
-CHEMBL1972339	P50613	12.8
-CHEMBL1972339	P50750	13
-CHEMBL1972339	P52333	12.8
-CHEMBL1972339	Q00535	12.9
-CHEMBL1972339	Q13188	12.4
-CHEMBL1972339	Q13557	12.7
-CHEMBL1972339	Q13627	13.8001
-CHEMBL1972339	Q16513	12.9
-CHEMBL1972339	Q9H2X6	12.3
-CHEMBL1972576	O00311	12
-CHEMBL1972576	O00444	13.9
-CHEMBL1972576	O14757	11.2
-CHEMBL1972576	O14965	15.3
-CHEMBL1972576	O15075	11.1
-CHEMBL1972576	O15264	11.2
-CHEMBL1972576	O15530	12.9
-CHEMBL1972576	O43293	12
-CHEMBL1972576	O43781	11.3
-CHEMBL1972576	O60674	11.9
-CHEMBL1972576	O75116	11.2
-CHEMBL1972576	O75582	11.9
-CHEMBL1972576	O95819	13.4
-CHEMBL1972576	O96013	11.4
-CHEMBL1972576	P00519	12.3
-CHEMBL1972576	P00533	11.8
-CHEMBL1972576	P04626	11.9
-CHEMBL1972576	P04629	11.7
-CHEMBL1972576	P06213	11.4
-CHEMBL1972576	P06239	12.2
-CHEMBL1972576	P06241	12.2
-CHEMBL1972576	P06493	12.3
-CHEMBL1972576	P07332	11.8
-CHEMBL1972576	P07333	11.7
-CHEMBL1972576	P07948	11.9
-CHEMBL1972576	P08069	11.8
-CHEMBL1972576	P08581	11.8
-CHEMBL1972576	P08922	11.8
-CHEMBL1972576	P10721	12
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-CHEMBL1972576	P11362	11.4
-CHEMBL1972576	P12931	11.8
-CHEMBL1972576	P15735	11.8
-CHEMBL1972576	P17612	11.2
-CHEMBL1972576	P17948	12.5
-CHEMBL1972576	P22607	11.8
-CHEMBL1972576	P24941	11.2
-CHEMBL1972576	P27448	12.1
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-CHEMBL1972576	P29597	11.8
-CHEMBL1972576	P30530	12.6
-CHEMBL1972576	P31749	11.2
-CHEMBL1972576	P31751	11.5
-CHEMBL1972576	P35968	11.2
-CHEMBL1972576	P36888	11.7
-CHEMBL1972576	P41743	11.4
-CHEMBL1972576	P43405	11.9
-CHEMBL1972576	P45983	11.6
-CHEMBL1972576	P45984	11.5
-CHEMBL1972576	P48729	11.3
-CHEMBL1972576	P48730	11.2
-CHEMBL1972576	P49137	11.2
-CHEMBL1972576	P49760	11.3
-CHEMBL1972576	P49841	11.3
-CHEMBL1972576	P51617	11.2
-CHEMBL1972576	P51812	12.2
-CHEMBL1972576	P51955	11.5
-CHEMBL1972576	P52333	11.9
-CHEMBL1972576	P53350	11.2
-CHEMBL1972576	P53667	11.4
-CHEMBL1972576	P53778	11.3
-CHEMBL1972576	P68400	11.3
-CHEMBL1972576	P78368	11.4
-CHEMBL1972576	Q00535	11.1
-CHEMBL1972576	Q05397	11.9
-CHEMBL1972576	Q06187	12
-CHEMBL1972576	Q08881	11.9
-CHEMBL1972576	Q13131	13.3
-CHEMBL1972576	Q13153	11.1
-CHEMBL1972576	Q13188	12.4
-CHEMBL1972576	Q13464	11.1
-CHEMBL1972576	Q13554	11.2
-CHEMBL1972576	Q13555	11.7
-CHEMBL1972576	Q13557	12.2
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-CHEMBL1972576	Q13882	11.7
-CHEMBL1972576	Q13976	11.8
-CHEMBL1972576	Q14012	11.4
-CHEMBL1972576	Q14289	11.9
-CHEMBL1972576	Q14680	11.9
-CHEMBL1972576	Q15303	11.5
-CHEMBL1972576	Q16288	12
-CHEMBL1972576	Q16513	11.8
-CHEMBL1972576	Q16620	11.4
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-CHEMBL1972576	Q7KZI7	12.4
-CHEMBL1972576	Q96KB5	11.1
-CHEMBL1972576	Q96SB4	11.5
-CHEMBL1972576	Q9H2G2	13.5
-CHEMBL1972576	Q9H2X6	11.6
-CHEMBL1972576	Q9H4B4	11.2
-CHEMBL1972576	Q9HAZ1	11.4
-CHEMBL1972576	Q9HBH9	13.8001
-CHEMBL1972576	Q9HCP0	11.6
-CHEMBL1972576	Q9NWZ3	11.1
-CHEMBL1972576	Q9NYL2	11.2
-CHEMBL1972576	Q9P1W9	11.9
-CHEMBL1972576	Q9UM73	12
-CHEMBL1972576	Q9Y6M4	11.3
-CHEMBL1972584	O00311	12
-CHEMBL1972584	O00444	12.8
-CHEMBL1972584	O14757	11.2
-CHEMBL1972584	O14920	11.6
-CHEMBL1972584	O14965	14.2002
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-CHEMBL1972584	O15111	11.5
-CHEMBL1972584	O15264	11.9
-CHEMBL1972584	O15530	11.5
-CHEMBL1972584	O43293	12
-CHEMBL1972584	O43781	11.3
-CHEMBL1972584	O60674	11.9
-CHEMBL1972584	O75116	12.5
-CHEMBL1972584	O75582	12.4
-CHEMBL1972584	O95819	11.5
-CHEMBL1972584	O96013	11.9
-CHEMBL1972584	O96017	12.5
-CHEMBL1972584	P00519	12.3
-CHEMBL1972584	P00533	12.2
-CHEMBL1972584	P04626	13
-CHEMBL1972584	P04629	12
-CHEMBL1972584	P06213	12.7
-CHEMBL1972584	P06241	12.5
-CHEMBL1972584	P06493	11.9
-CHEMBL1972584	P07332	12.6
-CHEMBL1972584	P07333	12.3
-CHEMBL1972584	P07948	14.5001
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-CHEMBL1972584	P08069	12.3
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-CHEMBL1972584	P08922	12.9
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-CHEMBL1972584	P22607	11.8
-CHEMBL1972584	P23443	12
-CHEMBL1972584	P24941	11.2
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-CHEMBL1972584	P30530	13.3
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-CHEMBL1972584	P43405	11.9
-CHEMBL1972584	P45983	11.6
-CHEMBL1972584	P45984	11.5
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-CHEMBL1972584	P50613	11.9
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-CHEMBL1972584	P51955	12.2
-CHEMBL1972584	P52333	11.9
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-CHEMBL1972584	P53667	12.8
-CHEMBL1972584	P53778	11.9
-CHEMBL1972584	P68400	11.3
-CHEMBL1972584	P78368	11.2
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-CHEMBL1972584	Q06187	13.6
-CHEMBL1972584	Q08881	12.6
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-CHEMBL1972584	Q13153	11.3
-CHEMBL1972584	Q13188	11.6
-CHEMBL1972584	Q13464	12.3
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-CHEMBL1972584	Q13557	11.5
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-CHEMBL1972584	Q13882	14
-CHEMBL1972584	Q13976	11.8
-CHEMBL1972584	Q14012	12
-CHEMBL1972584	Q14289	11.9
-CHEMBL1972584	Q14680	12.7
-CHEMBL1972584	Q15303	12.1
-CHEMBL1972584	Q16288	13.2
-CHEMBL1972584	Q16513	11.3
-CHEMBL1972584	Q16620	11.9
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-CHEMBL1972584	Q7KZI7	12
-CHEMBL1972584	Q96GD4	14.1
-CHEMBL1972584	Q96KB5	11.1
-CHEMBL1972584	Q96RG2	11.9
-CHEMBL1972584	Q96SB4	11.2
-CHEMBL1972584	Q9H2G2	12
-CHEMBL1972584	Q9H2X6	11.6
-CHEMBL1972584	Q9H4B4	11.2
-CHEMBL1972584	Q9HAZ1	11.4
-CHEMBL1972584	Q9HBH9	11.1
-CHEMBL1972584	Q9HCP0	11.3
-CHEMBL1972584	Q9NWZ3	11.1
-CHEMBL1972584	Q9NYL2	11.2
-CHEMBL1972584	Q9P1W9	11.9
-CHEMBL1972584	Q9UHD2	11.9
-CHEMBL1972584	Q9UM73	13.2
-CHEMBL1972584	Q9Y6M4	11.3
-CHEMBL1972659	O00311	12
-CHEMBL1972659	O00444	11.5
-CHEMBL1972659	O14757	11.2
-CHEMBL1972659	O14920	11.6
-CHEMBL1972659	O14965	11.5
-CHEMBL1972659	O15075	11.1
-CHEMBL1972659	O15111	11.5
-CHEMBL1972659	O15264	11.2
-CHEMBL1972659	O15530	11.5
-CHEMBL1972659	O43293	12
-CHEMBL1972659	O43781	11.3
-CHEMBL1972659	O60674	11.9
-CHEMBL1972659	O75116	11.2
-CHEMBL1972659	O75582	11.8
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-CHEMBL1972659	O96017	11.9
-CHEMBL1972659	P00519	12.3
-CHEMBL1972659	P00533	11.8
-CHEMBL1972659	P04626	11.9
-CHEMBL1972659	P04629	11.7
-CHEMBL1972659	P06213	11.4
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-CHEMBL1972659	P06241	12.2
-CHEMBL1972659	P06493	11.2
-CHEMBL1972659	P07332	11.8
-CHEMBL1972659	P07333	11.7
-CHEMBL1972659	P07948	11.9
-CHEMBL1972659	P07949	12
-CHEMBL1972659	P08069	12.1
-CHEMBL1972659	P08581	11.6
-CHEMBL1972659	P08922	11.8
-CHEMBL1972659	P10721	12
-CHEMBL1972659	P11309	12.1
-CHEMBL1972659	P11362	11.4
-CHEMBL1972659	P12931	11.4
-CHEMBL1972659	P15735	11.4
-CHEMBL1972659	P17612	12.5
-CHEMBL1972659	P22607	11.8
-CHEMBL1972659	P23443	11.8
-CHEMBL1972659	P24941	11.2
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-CHEMBL1972659	P29317	11.6
-CHEMBL1972659	P29597	12
-CHEMBL1972659	P30530	11.8
-CHEMBL1972659	P31749	11.2
-CHEMBL1972659	P31751	11.2
-CHEMBL1972659	P35968	11.2
-CHEMBL1972659	P36888	11.7
-CHEMBL1972659	P43405	11.9
-CHEMBL1972659	P45983	11.6
-CHEMBL1972659	P45984	11.5
-CHEMBL1972659	P48729	11.3
-CHEMBL1972659	P48730	11.2
-CHEMBL1972659	P49137	11.2
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-CHEMBL1972659	P51617	11.2
-CHEMBL1972659	P51812	11.2
-CHEMBL1972659	P51955	11.1
-CHEMBL1972659	P52333	11.9
-CHEMBL1972659	P53350	11.2
-CHEMBL1972659	P53667	11.1
-CHEMBL1972659	P53778	11.3
-CHEMBL1972659	P68400	11.3
-CHEMBL1972659	P78368	11.2
-CHEMBL1972659	Q00535	11.1
-CHEMBL1972659	Q05397	11.9
-CHEMBL1972659	Q06187	12
-CHEMBL1972659	Q08881	11.9
-CHEMBL1972659	Q13131	11.3
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-CHEMBL1972659	Q13188	11.2
-CHEMBL1972659	Q13464	11.1
-CHEMBL1972659	Q13554	11.2
-CHEMBL1972659	Q13555	11.3
-CHEMBL1972659	Q13557	11.3
-CHEMBL1972659	Q13627	11.3
-CHEMBL1972659	Q13882	11.7
-CHEMBL1972659	Q13976	12
-CHEMBL1972659	Q14012	11.3
-CHEMBL1972659	Q14289	11.9
-CHEMBL1972659	Q14680	11.9
-CHEMBL1972659	Q15303	11.5
-CHEMBL1972659	Q16288	12
-CHEMBL1972659	Q16513	13.3
-CHEMBL1972659	Q16620	11.5
-CHEMBL1972659	Q16644	11.1
-CHEMBL1972659	Q7KZI7	11.2
-CHEMBL1972659	Q96GD4	11.3
-CHEMBL1972659	Q96KB5	11.1
-CHEMBL1972659	Q96SB4	11.2
-CHEMBL1972659	Q9H2G2	11.1
-CHEMBL1972659	Q9H2X6	11.6
-CHEMBL1972659	Q9H4B4	11.2
-CHEMBL1972659	Q9HAZ1	11.1
-CHEMBL1972659	Q9HBH9	11.1
-CHEMBL1972659	Q9HCP0	11.3
-CHEMBL1972659	Q9NWZ3	11.1
-CHEMBL1972659	Q9NYL2	11.2
-CHEMBL1972659	Q9P1W9	11.9
-CHEMBL1972659	Q9UM73	12
-CHEMBL1972659	Q9Y6M4	11.3
-CHEMBL1972849	O00311	12
-CHEMBL1972849	O00444	11.5
-CHEMBL1972849	O14757	11.2
-CHEMBL1972849	O15075	11.1
-CHEMBL1972849	O15264	11.2
-CHEMBL1972849	O15530	11.5
-CHEMBL1972849	O43293	12
-CHEMBL1972849	O43781	11.3
-CHEMBL1972849	O75116	11.2
-CHEMBL1972849	O95819	12.8
-CHEMBL1972849	O96013	11.4
-CHEMBL1972849	O96017	11.9
-CHEMBL1972849	P00533	12.2
-CHEMBL1972849	P04626	11.9
-CHEMBL1972849	P04629	11.7
-CHEMBL1972849	P06213	11.4
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-CHEMBL1972849	P06493	11.2
-CHEMBL1972849	P07332	11.8
-CHEMBL1972849	P07333	11.7
-CHEMBL1972849	P07948	11.9
-CHEMBL1972849	P07949	12
-CHEMBL1972849	P08069	11.8
-CHEMBL1972849	P08581	11.6
-CHEMBL1972849	P08922	11.8
-CHEMBL1972849	P10721	12
-CHEMBL1972849	P11309	11.1
-CHEMBL1972849	P11362	11.4
-CHEMBL1972849	P12931	11.8
-CHEMBL1972849	P15735	11.4
-CHEMBL1972849	P17612	11.2
-CHEMBL1972849	P22607	11.8
-CHEMBL1972849	P23443	11.3
-CHEMBL1972849	P24941	11.2
-CHEMBL1972849	P27448	11.3
-CHEMBL1972849	P28482	11.2
-CHEMBL1972849	P29317	11.6
-CHEMBL1972849	P29597	11.8
-CHEMBL1972849	P31749	11.2
-CHEMBL1972849	P31751	11.2
-CHEMBL1972849	P35968	11.2
-CHEMBL1972849	P36888	11.7
-CHEMBL1972849	P41743	11.4
-CHEMBL1972849	P43405	11.9
-CHEMBL1972849	P45983	11.6
-CHEMBL1972849	P45984	11.5
-CHEMBL1972849	P48729	11.3
-CHEMBL1972849	P48730	11.4
-CHEMBL1972849	P49137	11.2
-CHEMBL1972849	P49760	11.2
-CHEMBL1972849	P49841	11.3
-CHEMBL1972849	P51617	11.2
-CHEMBL1972849	P51812	11.2
-CHEMBL1972849	P51955	11.1
-CHEMBL1972849	P52333	11.9
-CHEMBL1972849	P53350	11.2
-CHEMBL1972849	P53778	11.3
-CHEMBL1972849	P68400	11.3
-CHEMBL1972849	P78368	11.2
-CHEMBL1972849	Q00535	11.1
-CHEMBL1972849	Q06187	12
-CHEMBL1972849	Q08881	11.9
-CHEMBL1972849	Q13131	11.9
-CHEMBL1972849	Q13153	11.1
-CHEMBL1972849	Q13188	11.2
-CHEMBL1972849	Q13464	11.1
-CHEMBL1972849	Q13554	11.2
-CHEMBL1972849	Q13555	11.3
-CHEMBL1972849	Q13557	11.3
-CHEMBL1972849	Q13627	11.3
-CHEMBL1972849	Q13976	11.8
-CHEMBL1972849	Q14012	11.3
-CHEMBL1972849	Q14680	11.9
-CHEMBL1972849	Q15303	11.5
-CHEMBL1972849	Q16288	12
-CHEMBL1972849	Q16513	11.2
-CHEMBL1972849	Q16620	11.4
-CHEMBL1972849	Q16644	11.1
-CHEMBL1972849	Q96GD4	11.3
-CHEMBL1972849	Q96KB5	11.1
-CHEMBL1972849	Q96SB4	11.2
-CHEMBL1972849	Q9H2G2	11.1
-CHEMBL1972849	Q9H2X6	11.6
-CHEMBL1972849	Q9H4B4	11.2
-CHEMBL1972849	Q9HAZ1	11.1
-CHEMBL1972849	Q9HBH9	11.1
-CHEMBL1972849	Q9HCP0	11.3
-CHEMBL1972849	Q9NWZ3	11.1
-CHEMBL1972849	Q9NYL2	11.2
-CHEMBL1972849	Q9P1W9	11.9
-CHEMBL1972849	Q9UM73	12
-CHEMBL1972849	Q9Y6M4	11.3
-CHEMBL1972937	O00311	12
-CHEMBL1972937	O00444	11.5
-CHEMBL1972937	O14757	11.2
-CHEMBL1972937	O14965	11.9
-CHEMBL1972937	O15075	11.1
-CHEMBL1972937	O15264	11.2
-CHEMBL1972937	O15530	11.5
-CHEMBL1972937	O43293	12.7
-CHEMBL1972937	O43781	11.4
-CHEMBL1972937	O60674	11.9
-CHEMBL1972937	O75116	11.2
-CHEMBL1972937	O95819	11.1
-CHEMBL1972937	O96013	11.4
-CHEMBL1972937	O96017	11.9
-CHEMBL1972937	P00519	12.3
-CHEMBL1972937	P00533	11.8
-CHEMBL1972937	P04626	11.9
-CHEMBL1972937	P04629	11.7
-CHEMBL1972937	P06213	11.4
-CHEMBL1972937	P06239	11.7
-CHEMBL1972937	P06241	12.2
-CHEMBL1972937	P06493	11.2
-CHEMBL1972937	P07332	11.8
-CHEMBL1972937	P07333	11.7
-CHEMBL1972937	P07948	11.9
-CHEMBL1972937	P07949	12
-CHEMBL1972937	P08069	11.8
-CHEMBL1972937	P08581	11.6
-CHEMBL1972937	P08922	11.8
-CHEMBL1972937	P10721	12
-CHEMBL1972937	P11309	12.3
-CHEMBL1972937	P11362	11.4
-CHEMBL1972937	P12931	11.8
-CHEMBL1972937	P15735	11.4
-CHEMBL1972937	P17612	11.2
-CHEMBL1972937	P22607	11.8
-CHEMBL1972937	P23443	11.3
-CHEMBL1972937	P24941	11.2
-CHEMBL1972937	P27448	11.3
-CHEMBL1972937	P28482	11.2
-CHEMBL1972937	P29317	11.6
-CHEMBL1972937	P29597	11.8
-CHEMBL1972937	P30530	11.8
-CHEMBL1972937	P31749	11.2
-CHEMBL1972937	P31751	11.2
-CHEMBL1972937	P35968	11.2
-CHEMBL1972937	P36888	11.7
-CHEMBL1972937	P41743	11.4
-CHEMBL1972937	P43405	11.9
-CHEMBL1972937	P45983	11.6
-CHEMBL1972937	P45984	11.5
-CHEMBL1972937	P48729	11.3
-CHEMBL1972937	P48730	11.2
-CHEMBL1972937	P49137	11.2
-CHEMBL1972937	P49760	11.2
-CHEMBL1972937	P49841	11.3
-CHEMBL1972937	P51617	11.2
-CHEMBL1972937	P51812	11.2
-CHEMBL1972937	P51955	11.1
-CHEMBL1972937	P52333	11.9
-CHEMBL1972937	P53350	11.2
-CHEMBL1972937	P53667	11.1
-CHEMBL1972937	P53778	11.3
-CHEMBL1972937	P68400	13.3
-CHEMBL1972937	P78368	11.2
-CHEMBL1972937	Q00535	11.1
-CHEMBL1972937	Q05397	11.9
-CHEMBL1972937	Q06187	12
-CHEMBL1972937	Q08881	11.9
-CHEMBL1972937	Q13131	11.9
-CHEMBL1972937	Q13153	11.1
-CHEMBL1972937	Q13188	11.2
-CHEMBL1972937	Q13464	11.1
-CHEMBL1972937	Q13554	11.2
-CHEMBL1972937	Q13555	11.3
-CHEMBL1972937	Q13557	11.3
-CHEMBL1972937	Q13627	11.9
-CHEMBL1972937	Q13882	11.7
-CHEMBL1972937	Q13976	11.8
-CHEMBL1972937	Q14012	11.4
-CHEMBL1972937	Q14289	11.9
-CHEMBL1972937	Q14680	11.9
-CHEMBL1972937	Q15303	11.5
-CHEMBL1972937	Q16288	12
-CHEMBL1972937	Q16513	11.2
-CHEMBL1972937	Q16620	11.4
-CHEMBL1972937	Q16644	11.1
-CHEMBL1972937	Q7KZI7	11.2
-CHEMBL1972937	Q96GD4	11.3
-CHEMBL1972937	Q96KB5	11.1
-CHEMBL1972937	Q96SB4	11.2
-CHEMBL1972937	Q9H2G2	11.1
-CHEMBL1972937	Q9H2X6	11.9
-CHEMBL1972937	Q9H4B4	11.2
-CHEMBL1972937	Q9HAZ1	11.5
-CHEMBL1972937	Q9HBH9	11.1
-CHEMBL1972937	Q9HCP0	13.5
-CHEMBL1972937	Q9NWZ3	11.1
-CHEMBL1972937	Q9NYL2	11.2
-CHEMBL1972937	Q9P1W9	12.1
-CHEMBL1972937	Q9UM73	12
-CHEMBL1972937	Q9Y6M4	11.3
-CHEMBL1972988	O00311	12.8
-CHEMBL1972988	O43293	12
-CHEMBL1972988	O75116	12.4
-CHEMBL1972988	O95819	12.2
-CHEMBL1972988	O96013	11.4
-CHEMBL1972988	P11309	11.9
-CHEMBL1972988	P17612	12
-CHEMBL1972988	P24941	11.6
-CHEMBL1972988	P36888	11.9
-CHEMBL1972988	P43405	11.9
-CHEMBL1972988	P48729	11.5
-CHEMBL1972988	P49336	13.4
-CHEMBL1972988	P49760	12.3
-CHEMBL1972988	P49841	12.2
-CHEMBL1972988	P50613	11.8
-CHEMBL1972988	P50750	12.1
-CHEMBL1972988	P52333	11.4
-CHEMBL1972988	Q00535	12.1
-CHEMBL1972988	Q13188	11.6
-CHEMBL1972988	Q13557	11.6
-CHEMBL1972988	Q13627	13.4
-CHEMBL1972988	Q16513	11.7
-CHEMBL1972988	Q9H2X6	12.4
-CHEMBL1972988	Q9HAZ1	13.3
-CHEMBL1973098	O00311	13.1
-CHEMBL1973098	O00444	11.8
-CHEMBL1973098	O14757	11.2
-CHEMBL1973098	O14965	11.9
-CHEMBL1973098	O15075	11.1
-CHEMBL1973098	O15264	11.2
-CHEMBL1973098	O15530	11.5
-CHEMBL1973098	O43293	13.5
-CHEMBL1973098	O43781	14.1
-CHEMBL1973098	O60674	11.9
-CHEMBL1973098	O75116	11.2
-CHEMBL1973098	O95819	11.8
-CHEMBL1973098	O96013	11.4
-CHEMBL1973098	O96017	11.9
-CHEMBL1973098	P00519	12.3
-CHEMBL1973098	P00533	11.8
-CHEMBL1973098	P04626	11.9
-CHEMBL1973098	P04629	11.7
-CHEMBL1973098	P06213	11.4
-CHEMBL1973098	P06239	11.7
-CHEMBL1973098	P06241	12.2
-CHEMBL1973098	P06493	11.5
-CHEMBL1973098	P07332	11.8
-CHEMBL1973098	P07333	11.7
-CHEMBL1973098	P07948	11.9
-CHEMBL1973098	P07949	12
-CHEMBL1973098	P08069	11.8
-CHEMBL1973098	P08581	11.6
-CHEMBL1973098	P08922	11.8
-CHEMBL1973098	P10721	12
-CHEMBL1973098	P11309	13.5
-CHEMBL1973098	P11362	11.4
-CHEMBL1973098	P12931	11.8
-CHEMBL1973098	P15735	11.4
-CHEMBL1973098	P17612	11.2
-CHEMBL1973098	P17948	12.5
-CHEMBL1973098	P22607	11.8
-CHEMBL1973098	P23443	11.5
-CHEMBL1973098	P24941	11.2
-CHEMBL1973098	P27448	11.3
-CHEMBL1973098	P28482	11.2
-CHEMBL1973098	P29317	11.6
-CHEMBL1973098	P29597	11.8
-CHEMBL1973098	P30530	11.8
-CHEMBL1973098	P31749	11.2
-CHEMBL1973098	P31751	11.2
-CHEMBL1973098	P35968	11.2
-CHEMBL1973098	P36888	11.7
-CHEMBL1973098	P41743	11.4
-CHEMBL1973098	P43405	11.9
-CHEMBL1973098	P45983	11.6
-CHEMBL1973098	P45984	11.5
-CHEMBL1973098	P48729	11.3
-CHEMBL1973098	P48730	11.9
-CHEMBL1973098	P49137	11.2
-CHEMBL1973098	P49760	13
-CHEMBL1973098	P49841	12.2
-CHEMBL1973098	P51617	11.6
-CHEMBL1973098	P51812	11.4
-CHEMBL1973098	P51955	11.1
-CHEMBL1973098	P52333	11.9
-CHEMBL1973098	P53350	11.5
-CHEMBL1973098	P53667	11.1
-CHEMBL1973098	P53778	11.3
-CHEMBL1973098	P78368	12.3
-CHEMBL1973098	Q00535	11.1
-CHEMBL1973098	Q05397	11.9
-CHEMBL1973098	Q06187	12
-CHEMBL1973098	Q08881	11.9
-CHEMBL1973098	Q13131	11.9
-CHEMBL1973098	Q13153	11.1
-CHEMBL1973098	Q13188	11.2
-CHEMBL1973098	Q13464	11.1
-CHEMBL1973098	Q13554	11.7
-CHEMBL1973098	Q13555	11.4
-CHEMBL1973098	Q13557	11.7
-CHEMBL1973098	Q13627	14.3
-CHEMBL1973098	Q13882	11.7
-CHEMBL1973098	Q13976	11.8
-CHEMBL1973098	Q14012	11.4
-CHEMBL1973098	Q14289	11.9
-CHEMBL1973098	Q14680	11.9
-CHEMBL1973098	Q15303	11.5
-CHEMBL1973098	Q16288	12
-CHEMBL1973098	Q16513	11.2
-CHEMBL1973098	Q16620	11.4
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-CHEMBL1973098	Q7KZI7	11.2
-CHEMBL1973098	Q96GD4	11.6
-CHEMBL1973098	Q96KB5	13
-CHEMBL1973098	Q96SB4	11.2
-CHEMBL1973098	Q9H2G2	11.1
-CHEMBL1973098	Q9H2X6	13.1
-CHEMBL1973098	Q9H4B4	12
-CHEMBL1973098	Q9HAZ1	13.7
-CHEMBL1973098	Q9HBH9	12.5
-CHEMBL1973098	Q9HCP0	13.8001
-CHEMBL1973098	Q9NWZ3	11.1
-CHEMBL1973098	Q9NYL2	11.2
-CHEMBL1973098	Q9P1W9	13.7
-CHEMBL1973098	Q9UM73	12
-CHEMBL1973098	Q9Y6M4	12
-CHEMBL1973142	O00311	12.4
-CHEMBL1973142	O00444	11.6
-CHEMBL1973142	O14757	11.2
-CHEMBL1973142	O14965	11.9
-CHEMBL1973142	O15075	11.1
-CHEMBL1973142	O15264	11.2
-CHEMBL1973142	O15530	11.5
-CHEMBL1973142	O43293	12
-CHEMBL1973142	O43781	12
-CHEMBL1973142	O60674	12.2
-CHEMBL1973142	O75116	12.7
-CHEMBL1973142	O75582	11.8
-CHEMBL1973142	O95819	12.2
-CHEMBL1973142	O96013	11.4
-CHEMBL1973142	O96017	11.9
-CHEMBL1973142	P00533	11.8
-CHEMBL1973142	P04626	11.9
-CHEMBL1973142	P04629	11.7
-CHEMBL1973142	P06213	12.1
-CHEMBL1973142	P06239	11.7
-CHEMBL1973142	P06241	12.2
-CHEMBL1973142	P06493	12.2
-CHEMBL1973142	P07332	11.8
-CHEMBL1973142	P07333	11.7
-CHEMBL1973142	P07948	11.9
-CHEMBL1973142	P07949	12
-CHEMBL1973142	P08069	11.8
-CHEMBL1973142	P08581	11.6
-CHEMBL1973142	P08922	12.3
-CHEMBL1973142	P10721	12
-CHEMBL1973142	P11309	11.9
-CHEMBL1973142	P11362	11.6
-CHEMBL1973142	P12931	11.8
-CHEMBL1973142	P15735	11.4
-CHEMBL1973142	P17612	11.5
-CHEMBL1973142	P17948	12.5
-CHEMBL1973142	P22607	11.8
-CHEMBL1973142	P23443	11.4
-CHEMBL1973142	P24941	11.8
-CHEMBL1973142	P27448	11.3
-CHEMBL1973142	P28482	11.2
-CHEMBL1973142	P29317	12
-CHEMBL1973142	P29597	11.8
-CHEMBL1973142	P30530	11.8
-CHEMBL1973142	P31749	11.2
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-CHEMBL1973142	P35968	12.3
-CHEMBL1973142	P36888	11.8
-CHEMBL1973142	P41743	11.4
-CHEMBL1973142	P43405	11.9
-CHEMBL1973142	P45983	11.6
-CHEMBL1973142	P45984	11.5
-CHEMBL1973142	P48729	11.4
-CHEMBL1973142	P48730	12.1
-CHEMBL1973142	P49137	11.2
-CHEMBL1973142	P49760	12.5
-CHEMBL1973142	P49841	11.4
-CHEMBL1973142	P51617	11.3
-CHEMBL1973142	P51812	11.2
-CHEMBL1973142	P51955	11.1
-CHEMBL1973142	P52333	11.9
-CHEMBL1973142	P53350	11.2
-CHEMBL1973142	P53667	11.6
-CHEMBL1973142	P53778	11.3
-CHEMBL1973142	P68400	11.5
-CHEMBL1973142	P78368	11.2
-CHEMBL1973142	Q00535	11.5
-CHEMBL1973142	Q05397	11.9
-CHEMBL1973142	Q06187	12
-CHEMBL1973142	Q08881	11.9
-CHEMBL1973142	Q13131	11.9
-CHEMBL1973142	Q13153	11.1
-CHEMBL1973142	Q13188	11.5
-CHEMBL1973142	Q13464	12.3
-CHEMBL1973142	Q13554	12
-CHEMBL1973142	Q13555	11.9
-CHEMBL1973142	Q13557	11.7
-CHEMBL1973142	Q13627	13.1
-CHEMBL1973142	Q13882	11.7
-CHEMBL1973142	Q13976	12.4
-CHEMBL1973142	Q14012	12
-CHEMBL1973142	Q14289	11.9
-CHEMBL1973142	Q14680	11.9
-CHEMBL1973142	Q15303	11.5
-CHEMBL1973142	Q16288	12
-CHEMBL1973142	Q16513	12.3
-CHEMBL1973142	Q16620	11.4
-CHEMBL1973142	Q16644	11.1
-CHEMBL1973142	Q7KZI7	11.2
-CHEMBL1973142	Q96GD4	12.4
-CHEMBL1973142	Q96KB5	12.4
-CHEMBL1973142	Q96SB4	11.2
-CHEMBL1973142	Q9H2G2	11.1
-CHEMBL1973142	Q9H2X6	12.7
-CHEMBL1973142	Q9H4B4	11.2
-CHEMBL1973142	Q9HAZ1	13.2
-CHEMBL1973142	Q9HBH9	11.5
-CHEMBL1973142	Q9HCP0	11.3
-CHEMBL1973142	Q9NYL2	11.2
-CHEMBL1973142	Q9P1W9	11.9
-CHEMBL1973142	Q9UM73	12
-CHEMBL1973142	Q9Y6M4	11.3
-CHEMBL1973145	O00311	12
-CHEMBL1973145	O00444	11.5
-CHEMBL1973145	O14757	11.2
-CHEMBL1973145	O14920	11.6
-CHEMBL1973145	O14965	11.5
-CHEMBL1973145	O15075	11.1
-CHEMBL1973145	O15111	11.5
-CHEMBL1973145	O15264	11.2
-CHEMBL1973145	O15530	11.5
-CHEMBL1973145	O43293	12
-CHEMBL1973145	O43781	11.3
-CHEMBL1973145	O60674	11.9
-CHEMBL1973145	O75116	11.2
-CHEMBL1973145	O75582	11.8
-CHEMBL1973145	O95819	11.1
-CHEMBL1973145	O96013	11.4
-CHEMBL1973145	O96017	11.4
-CHEMBL1973145	P00519	12.3
-CHEMBL1973145	P00533	11.8
-CHEMBL1973145	P04626	11.9
-CHEMBL1973145	P04629	11.7
-CHEMBL1973145	P06213	11.4
-CHEMBL1973145	P06239	11.7
-CHEMBL1973145	P06241	12.2
-CHEMBL1973145	P06493	11.2
-CHEMBL1973145	P07332	11.8
-CHEMBL1973145	P07333	14.6003
-CHEMBL1973145	P07948	11.9
-CHEMBL1973145	P07949	13.2
-CHEMBL1973145	P08069	12
-CHEMBL1973145	P08581	11.6
-CHEMBL1973145	P08922	11.8
-CHEMBL1973145	P10721	12
-CHEMBL1973145	P11309	11.1
-CHEMBL1973145	P11362	12.3
-CHEMBL1973145	P12931	11.5
-CHEMBL1973145	P15735	11.4
-CHEMBL1973145	P17612	11.2
-CHEMBL1973145	P17948	14.6003
-CHEMBL1973145	P22607	11.8
-CHEMBL1973145	P23443	11.4
-CHEMBL1973145	P24941	11.2
-CHEMBL1973145	P27448	11.3
-CHEMBL1973145	P28482	11.2
-CHEMBL1973145	P29317	11.6
-CHEMBL1973145	P29597	11.8
-CHEMBL1973145	P30530	13.1
-CHEMBL1973145	P31749	11.2
-CHEMBL1973145	P31751	11.2
-CHEMBL1973145	P35968	13.7
-CHEMBL1973145	P36888	14.2002
-CHEMBL1973145	P41743	11.4
-CHEMBL1973145	P43405	11.9
-CHEMBL1973145	P45983	11.6
-CHEMBL1973145	P45984	11.5
-CHEMBL1973145	P48729	11.3
-CHEMBL1973145	P48730	11.3
-CHEMBL1973145	P49137	11.2
-CHEMBL1973145	P49760	11.2
-CHEMBL1973145	P49841	11.3
-CHEMBL1973145	P51617	11.5
-CHEMBL1973145	P51812	11.2
-CHEMBL1973145	P51955	11.1
-CHEMBL1973145	P52333	11.9
-CHEMBL1973145	P53350	11.2
-CHEMBL1973145	P53667	11.1
-CHEMBL1973145	P53778	11.3
-CHEMBL1973145	P68400	11.3
-CHEMBL1973145	P78368	11.2
-CHEMBL1973145	Q00535	11.1
-CHEMBL1973145	Q05397	11.9
-CHEMBL1973145	Q06187	12
-CHEMBL1973145	Q08881	11.9
-CHEMBL1973145	Q13131	11.3
-CHEMBL1973145	Q13153	11.1
-CHEMBL1973145	Q13188	11.2
-CHEMBL1973145	Q13464	11.1
-CHEMBL1973145	Q13554	11.2
-CHEMBL1973145	Q13555	11.3
-CHEMBL1973145	Q13557	11.3
-CHEMBL1973145	Q13627	11.3
-CHEMBL1973145	Q13882	11.7
-CHEMBL1973145	Q13976	11.8
-CHEMBL1973145	Q14012	11.3
-CHEMBL1973145	Q14289	11.9
-CHEMBL1973145	Q14680	11.9
-CHEMBL1973145	Q15303	11.5
-CHEMBL1973145	Q16288	12.4
-CHEMBL1973145	Q16513	11.2
-CHEMBL1973145	Q16620	11.5
-CHEMBL1973145	Q16644	11.1
-CHEMBL1973145	Q7KZI7	11.2
-CHEMBL1973145	Q96GD4	12.8
-CHEMBL1973145	Q96KB5	11.1
-CHEMBL1973145	Q96SB4	11.3
-CHEMBL1973145	Q9H2G2	11.1
-CHEMBL1973145	Q9H2X6	11.6
-CHEMBL1973145	Q9H4B4	11.2
-CHEMBL1973145	Q9HAZ1	11.5
-CHEMBL1973145	Q9HBH9	11.1
-CHEMBL1973145	Q9HCP0	11.3
-CHEMBL1973145	Q9NWZ3	11.1
-CHEMBL1973145	Q9NYL2	11.2
-CHEMBL1973145	Q9P1W9	11.9
-CHEMBL1973145	Q9UM73	12
-CHEMBL1973145	Q9Y6M4	11.3
-CHEMBL1973211	O00311	12
-CHEMBL1973211	O00444	13.1
-CHEMBL1973211	O14757	11.2
-CHEMBL1973211	O14920	11.6
-CHEMBL1973211	O14965	13.6
-CHEMBL1973211	O15075	11.1
-CHEMBL1973211	O15111	11.5
-CHEMBL1973211	O15264	12.1
-CHEMBL1973211	O15530	11.8
-CHEMBL1973211	O43293	12
-CHEMBL1973211	O43781	11.6
-CHEMBL1973211	O60674	12.1
-CHEMBL1973211	O75116	13.3
-CHEMBL1973211	O75582	13.6
-CHEMBL1973211	O95819	12.2
-CHEMBL1973211	O96013	11.4
-CHEMBL1973211	O96017	11.8
-CHEMBL1973211	P00519	12.7
-CHEMBL1973211	P00533	11.8
-CHEMBL1973211	P04626	11.9
-CHEMBL1973211	P04629	12
-CHEMBL1973211	P06213	12.1
-CHEMBL1973211	P06239	13.1
-CHEMBL1973211	P06241	12.6
-CHEMBL1973211	P06493	11.2
-CHEMBL1973211	P07332	11.8
-CHEMBL1973211	P07333	14.1
-CHEMBL1973211	P07948	13.2
-CHEMBL1973211	P07949	13.7
-CHEMBL1973211	P08069	12
-CHEMBL1973211	P08581	12.5
-CHEMBL1973211	P08922	11.8
-CHEMBL1973211	P10721	13.9
-CHEMBL1973211	P11309	11.4
-CHEMBL1973211	P11362	13.3
-CHEMBL1973211	P12931	12.5
-CHEMBL1973211	P15735	11.4
-CHEMBL1973211	P17612	11.2
-CHEMBL1973211	P17948	15.2002
-CHEMBL1973211	P22607	12.7
-CHEMBL1973211	P23443	13.6
-CHEMBL1973211	P24941	11.2
-CHEMBL1973211	P27448	12.1
-CHEMBL1973211	P28482	11.2
-CHEMBL1973211	P29317	13.2
-CHEMBL1973211	P29597	11.8
-CHEMBL1973211	P30530	14.3
-CHEMBL1973211	P31749	11.2
-CHEMBL1973211	P31751	11.2
-CHEMBL1973211	P35968	14.1
-CHEMBL1973211	P36888	14.2002
-CHEMBL1973211	P41743	11.7
-CHEMBL1973211	P43405	11.9
-CHEMBL1973211	P45983	11.6
-CHEMBL1973211	P45984	12.6
-CHEMBL1973211	P48729	11.3
-CHEMBL1973211	P48730	11.4
-CHEMBL1973211	P49137	11.2
-CHEMBL1973211	P49760	11.6
-CHEMBL1973211	P49841	12.2
-CHEMBL1973211	P51617	11.7
-CHEMBL1973211	P51812	12.7
-CHEMBL1973211	P51955	12.5
-CHEMBL1973211	P52333	11.9
-CHEMBL1973211	P53350	11.2
-CHEMBL1973211	P53667	11.7
-CHEMBL1973211	P53778	11.3
-CHEMBL1973211	P68400	11.3
-CHEMBL1973211	P78368	12
-CHEMBL1973211	Q00535	11.1
-CHEMBL1973211	Q05397	12.5
-CHEMBL1973211	Q06187	12.3
-CHEMBL1973211	Q08881	12.2
-CHEMBL1973211	Q13131	11.3
-CHEMBL1973211	Q13153	11.1
-CHEMBL1973211	Q13188	12.5
-CHEMBL1973211	Q13464	12.7
-CHEMBL1973211	Q13554	11.2
-CHEMBL1973211	Q13555	11.8
-CHEMBL1973211	Q13557	11.6
-CHEMBL1973211	Q13627	11.3
-CHEMBL1973211	Q13882	11.7
-CHEMBL1973211	Q13976	11.8
-CHEMBL1973211	Q14012	11.8
-CHEMBL1973211	Q14289	11.9
-CHEMBL1973211	Q14680	12.2
-CHEMBL1973211	Q15303	11.5
-CHEMBL1973211	Q16288	13.5
-CHEMBL1973211	Q16513	11.2
-CHEMBL1973211	Q16620	12.7
-CHEMBL1973211	Q16644	11.1
-CHEMBL1973211	Q7KZI7	12.3
-CHEMBL1973211	Q96KB5	11.1
-CHEMBL1973211	Q96SB4	11.8
-CHEMBL1973211	Q9H2G2	12.8
-CHEMBL1973211	Q9H2X6	12
-CHEMBL1973211	Q9H4B4	11.2
-CHEMBL1973211	Q9HAZ1	11.2
-CHEMBL1973211	Q9HBH9	12.1
-CHEMBL1973211	Q9HCP0	12.1
-CHEMBL1973211	Q9NWZ3	11.1
-CHEMBL1973211	Q9NYL2	11.2
-CHEMBL1973211	Q9P1W9	11.9
-CHEMBL1973211	Q9UM73	12.4
-CHEMBL1973211	Q9Y6M4	11.9
-CHEMBL1973348	O00311	12
-CHEMBL1973348	O00444	11.5
-CHEMBL1973348	O14757	11.2
-CHEMBL1973348	O14965	11.5
-CHEMBL1973348	O15075	11.1
-CHEMBL1973348	O15111	11.5
-CHEMBL1973348	O15264	11.2
-CHEMBL1973348	O15530	11.5
-CHEMBL1973348	O43293	12
-CHEMBL1973348	O43781	11.9
-CHEMBL1973348	O60674	11.9
-CHEMBL1973348	O75116	11.2
-CHEMBL1973348	O75582	11.8
-CHEMBL1973348	O95819	11.1
-CHEMBL1973348	O96013	11.4
-CHEMBL1973348	O96017	11.6
-CHEMBL1973348	P00533	11.8
-CHEMBL1973348	P04626	11.9
-CHEMBL1973348	P04629	11.7
-CHEMBL1973348	P06213	11.4
-CHEMBL1973348	P06239	11.8
-CHEMBL1973348	P06493	11.2
-CHEMBL1973348	P07333	11.7
-CHEMBL1973348	P07948	11.9
-CHEMBL1973348	P07949	12
-CHEMBL1973348	P08069	11.8
-CHEMBL1973348	P08581	11.6
-CHEMBL1973348	P10721	12
-CHEMBL1973348	P11362	11.4
-CHEMBL1973348	P12931	11.8
-CHEMBL1973348	P15735	11.4
-CHEMBL1973348	P17612	11.2
-CHEMBL1973348	P22607	11.8
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-CHEMBL1973348	P36888	11.7
-CHEMBL1973348	P41743	11.4
-CHEMBL1973348	P45983	11.6
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-CHEMBL1973348	P49137	11.2
-CHEMBL1973348	P49760	11.2
-CHEMBL1973348	P49841	11.3
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-CHEMBL1973348	Q13554	11.2
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-CHEMBL1973348	Q13557	11.3
-CHEMBL1973348	Q13627	11.6
-CHEMBL1973348	Q13882	11.7
-CHEMBL1973348	Q13976	11.8
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-CHEMBL1973348	Q9H2X6	11.6
-CHEMBL1973348	Q9H4B4	11.2
-CHEMBL1973348	Q9HAZ1	11.1
-CHEMBL1973348	Q9HBH9	11.1
-CHEMBL1973348	Q9HCP0	11.3
-CHEMBL1973348	Q9NWZ3	11.1
-CHEMBL1973348	Q9NYL2	11.2
-CHEMBL1973348	Q9P1W9	12.9
-CHEMBL1973348	Q9UM73	12
-CHEMBL1973348	Q9Y6M4	11.3
-CHEMBL1973395	O00311	14
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-CHEMBL1973395	O14757	11.5
-CHEMBL1973395	O14920	11.6
-CHEMBL1973395	O14965	12.9
-CHEMBL1973395	O15111	11.5
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-CHEMBL1973395	O43293	12
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-CHEMBL1973395	O75116	12.4
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-CHEMBL1973395	P04629	12.3
-CHEMBL1973395	P06213	11.8
-CHEMBL1973395	P06239	12.2
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-CHEMBL1973395	P06493	12.6
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-CHEMBL1973395	P07948	12.1
-CHEMBL1973395	P08069	12.1
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-CHEMBL1973395	P12931	11.5
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-CHEMBL1973395	P22607	12.3
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-CHEMBL1973395	P27448	13
-CHEMBL1973395	P28482	11.4
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-CHEMBL1973395	P31749	11.2
-CHEMBL1973395	P31751	11.2
-CHEMBL1973395	P35968	12.1
-CHEMBL1973395	P36888	11.7
-CHEMBL1973395	P45983	11.6
-CHEMBL1973395	P45984	11.5
-CHEMBL1973395	P48730	11.2
-CHEMBL1973395	P49137	12
-CHEMBL1973395	P49841	11.9
-CHEMBL1973395	P51812	11.2
-CHEMBL1973395	P51955	11.1
-CHEMBL1973395	P52333	13.3
-CHEMBL1973395	P53350	11.2
-CHEMBL1973395	P53667	12.3
-CHEMBL1973395	P53778	11.3
-CHEMBL1973395	P68400	11.3
-CHEMBL1973395	Q00535	12.6
-CHEMBL1973395	Q08881	11.9
-CHEMBL1973395	Q13131	12
-CHEMBL1973395	Q13153	11.1
-CHEMBL1973395	Q13188	13.7
-CHEMBL1973395	Q13464	11.9
-CHEMBL1973395	Q13627	12.5
-CHEMBL1973395	Q14012	11.2
-CHEMBL1973395	Q15303	11.5
-CHEMBL1973395	Q16620	12
-CHEMBL1973395	Q16644	11.1
-CHEMBL1973395	Q7KZI7	13
-CHEMBL1973395	Q96GD4	12.5
-CHEMBL1973395	Q9H4B4	11.2
-CHEMBL1973395	Q9NWZ3	12.5
-CHEMBL1973395	Q9P1W9	11.9
-CHEMBL1973483	O00311	12
-CHEMBL1973483	O00444	11.5
-CHEMBL1973483	O14757	11.2
-CHEMBL1973483	O14965	11.9
-CHEMBL1973483	O15075	11.1
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-CHEMBL1973483	O15530	11.5
-CHEMBL1973483	O43293	12
-CHEMBL1973483	O60674	11.9
-CHEMBL1973483	O75116	11.2
-CHEMBL1973483	O75582	11.8
-CHEMBL1973483	O95819	11.6
-CHEMBL1973483	O96013	11.4
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-CHEMBL1973483	P00519	12.3
-CHEMBL1973483	P00533	11.8
-CHEMBL1973483	P04626	11.9
-CHEMBL1973483	P04629	11.7
-CHEMBL1973483	P06213	11.4
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-CHEMBL1973483	P06241	12.2
-CHEMBL1973483	P06493	11.2
-CHEMBL1973483	P07333	11.7
-CHEMBL1973483	P07948	11.9
-CHEMBL1973483	P07949	12
-CHEMBL1973483	P08069	11.8
-CHEMBL1973483	P08581	11.6
-CHEMBL1973483	P08922	11.8
-CHEMBL1973483	P10721	12
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-CHEMBL1973483	P11362	11.4
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-CHEMBL1973483	P17612	11.2
-CHEMBL1973483	P17948	12.5
-CHEMBL1973483	P22607	11.8
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-CHEMBL1973483	P29317	11.6
-CHEMBL1973483	P29597	11.8
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-CHEMBL1973483	P35968	11.6
-CHEMBL1973483	P36888	11.7
-CHEMBL1973483	P41743	11.4
-CHEMBL1973483	P43405	11.9
-CHEMBL1973483	P45983	11.6
-CHEMBL1973483	P45984	11.5
-CHEMBL1973483	P48729	11.3
-CHEMBL1973483	P48730	11.2
-CHEMBL1973483	P49137	11.6
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-CHEMBL1973483	P51617	11.2
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-CHEMBL1973483	P52333	11.9
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-CHEMBL1973483	P68400	11.3
-CHEMBL1973483	P78368	11.2
-CHEMBL1973483	Q00535	11.1
-CHEMBL1973483	Q06187	12
-CHEMBL1973483	Q08881	11.9
-CHEMBL1973483	Q13131	11.9
-CHEMBL1973483	Q13153	11.3
-CHEMBL1973483	Q13188	11.3
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-CHEMBL1973483	Q13554	11.2
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-CHEMBL1973483	Q13627	11.3
-CHEMBL1973483	Q13882	11.7
-CHEMBL1973483	Q13976	11.8
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-CHEMBL1973483	Q14680	11.9
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-CHEMBL1973483	Q96GD4	11.8
-CHEMBL1973483	Q96KB5	11.4
-CHEMBL1973483	Q96SB4	11.9
-CHEMBL1973483	Q9H2G2	11.1
-CHEMBL1973483	Q9H2X6	11.6
-CHEMBL1973483	Q9H4B4	11.2
-CHEMBL1973483	Q9HAZ1	12.9
-CHEMBL1973483	Q9HBH9	11.1
-CHEMBL1973483	Q9HCP0	11.3
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-CHEMBL1973483	Q9NYL2	11.5
-CHEMBL1973483	Q9P1W9	11.9
-CHEMBL1973483	Q9UM73	12
-CHEMBL1973483	Q9Y6M4	11.7
-CHEMBL1973540	O00311	13
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-CHEMBL1973540	O14965	13.9
-CHEMBL1973540	O15075	12.3
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-CHEMBL1973540	O43293	13.2
-CHEMBL1973540	O60674	12.9
-CHEMBL1973540	O75116	13.4
-CHEMBL1973540	O75582	12.2
-CHEMBL1973540	O96013	12.8
-CHEMBL1973540	O96017	12.9
-CHEMBL1973540	P00519	12.3
-CHEMBL1973540	P00533	11.8
-CHEMBL1973540	P04626	11.9
-CHEMBL1973540	P04629	13.8001
-CHEMBL1973540	P06213	11.9
-CHEMBL1973540	P06239	13
-CHEMBL1973540	P06241	12.8
-CHEMBL1973540	P06493	13.8001
-CHEMBL1973540	P07333	12.7
-CHEMBL1973540	P07948	12.5
-CHEMBL1973540	P07949	14
-CHEMBL1973540	P08069	11.8
-CHEMBL1973540	P08581	12.8
-CHEMBL1973540	P08922	11.8
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-CHEMBL1973540	P11362	13.7
-CHEMBL1973540	P12931	12.9
-CHEMBL1973540	P15735	12.9
-CHEMBL1973540	P17612	11.5
-CHEMBL1973540	P17948	14.1
-CHEMBL1973540	P22607	14
-CHEMBL1973540	P23443	13
-CHEMBL1973540	P27448	13.5
-CHEMBL1973540	P28482	12.9
-CHEMBL1973540	P29317	12.2
-CHEMBL1973540	P29597	12.7
-CHEMBL1973540	P30530	13.8001
-CHEMBL1973540	P31749	11.2
-CHEMBL1973540	P31751	11.5
-CHEMBL1973540	P35968	13.7
-CHEMBL1973540	P36888	14.6003
-CHEMBL1973540	P41743	11.4
-CHEMBL1973540	P43405	11.9
-CHEMBL1973540	P45983	13
-CHEMBL1973540	P45984	13
-CHEMBL1973540	P48729	12.2
-CHEMBL1973540	P48730	13.2
-CHEMBL1973540	P49137	12
-CHEMBL1973540	P49760	13.4
-CHEMBL1973540	P49841	14.6003
-CHEMBL1973540	P51617	13.8001
-CHEMBL1973540	P51812	13.5
-CHEMBL1973540	P51955	12.3
-CHEMBL1973540	P52333	13.7
-CHEMBL1973540	P53778	11.6
-CHEMBL1973540	P68400	12.4
-CHEMBL1973540	P78368	11.6
-CHEMBL1973540	Q05397	11.9
-CHEMBL1973540	Q06187	13.2
-CHEMBL1973540	Q08881	13
-CHEMBL1973540	Q13131	14.5001
-CHEMBL1973540	Q13153	11.8
-CHEMBL1973540	Q13464	12.6
-CHEMBL1973540	Q13554	12.7
-CHEMBL1973540	Q13555	12.8
-CHEMBL1973540	Q13557	13.2
-CHEMBL1973540	Q13627	14.2002
-CHEMBL1973540	Q13976	13
-CHEMBL1973540	Q14012	12
-CHEMBL1973540	Q14289	12.7
-CHEMBL1973540	Q14680	14.3
-CHEMBL1973540	Q15303	11.5
-CHEMBL1973540	Q16288	12
-CHEMBL1973540	Q16513	14.3
-CHEMBL1973540	Q16620	13.2
-CHEMBL1973540	Q16644	11.2
-CHEMBL1973540	Q7KZI7	13.3
-CHEMBL1973540	Q96GD4	14.5001
-CHEMBL1973540	Q96SB4	12.1
-CHEMBL1973540	Q9H2G2	13
-CHEMBL1973540	Q9H2X6	13
-CHEMBL1973540	Q9HAZ1	14.3
-CHEMBL1973540	Q9HBH9	13
-CHEMBL1973540	Q9HCP0	11.7
-CHEMBL1973540	Q9NWZ3	11.9
-CHEMBL1973540	Q9NYL2	12.8
-CHEMBL1973540	Q9P1W9	12.1
-CHEMBL1973540	Q9UM73	12.3
-CHEMBL1973540	Q9Y6M4	11.9
-CHEMBL1973720	O00311	15.6003
-CHEMBL1973720	O14965	11.9
-CHEMBL1973720	O43293	13.4
-CHEMBL1973720	O60674	12.2
-CHEMBL1973720	O75116	14.799
-CHEMBL1973720	O95819	13.8001
-CHEMBL1973720	O96013	13.5
-CHEMBL1973720	P00519	11.9
-CHEMBL1973720	P04629	11.6
-CHEMBL1973720	P06239	11.6
-CHEMBL1973720	P06241	11.3
-CHEMBL1973720	P07333	13
-CHEMBL1973720	P07949	11.8
-CHEMBL1973720	P08069	11.7
-CHEMBL1973720	P10721	11.5
-CHEMBL1973720	P11309	13
-CHEMBL1973720	P11362	11.5
-CHEMBL1973720	P16234	12
-CHEMBL1973720	P17612	14.2002
-CHEMBL1973720	P17948	11.5
-CHEMBL1973720	P24941	13.6
-CHEMBL1973720	P34947	12.3
-CHEMBL1973720	P35968	12.2
-CHEMBL1973720	P36507	13.6
-CHEMBL1973720	P36888	14.3
-CHEMBL1973720	P43405	11.9
-CHEMBL1973720	P45983	12
-CHEMBL1973720	P45984	11.6
-CHEMBL1973720	P48729	13.9
-CHEMBL1973720	P49336	14.4002
-CHEMBL1973720	P49760	14.2002
-CHEMBL1973720	P49841	12.5
-CHEMBL1973720	P50613	13.4
-CHEMBL1973720	P51812	14
-CHEMBL1973720	P52333	12.9
-CHEMBL1973720	Q00535	14.6003
-CHEMBL1973720	Q02750	13.8001
-CHEMBL1973720	Q04759	15.2002
-CHEMBL1973720	Q04771	12.3
-CHEMBL1973720	Q04912	13.3
-CHEMBL1973720	Q05397	11.3
-CHEMBL1973720	Q06187	11.3
-CHEMBL1973720	Q07912	11.8
-CHEMBL1973720	Q13131	13.5
-CHEMBL1973720	Q13188	13.2
-CHEMBL1973720	Q13464	14.9996
-CHEMBL1973720	Q13557	12.7
-CHEMBL1973720	Q13627	13.7
-CHEMBL1973720	Q14680	14.6003
-CHEMBL1973720	Q16288	11.9
-CHEMBL1973720	Q16539	11.8
-CHEMBL1973720	Q16620	12.2
-CHEMBL1973720	Q8IU85	11.7
-CHEMBL1973720	Q96GD4	12.7
-CHEMBL1973720	Q9H2X6	13.5
-CHEMBL1973720	Q9HAZ1	15.1
-CHEMBL1973720	Q9UHD2	11.8
-CHEMBL1973720	Q9UM73	12.3
-CHEMBL1973720	Q9UQM7	12.8
-CHEMBL1973808	O00311	12
-CHEMBL1973808	O00444	11.5
-CHEMBL1973808	O14757	11.2
-CHEMBL1973808	O14965	11.9
-CHEMBL1973808	O15075	11.1
-CHEMBL1973808	O15264	11.2
-CHEMBL1973808	O15530	11.5
-CHEMBL1973808	O43293	12
-CHEMBL1973808	O43781	11.3
-CHEMBL1973808	O60674	11.9
-CHEMBL1973808	O75116	12.1
-CHEMBL1973808	O75582	11.8
-CHEMBL1973808	O95819	12.1
-CHEMBL1973808	O96013	11.4
-CHEMBL1973808	O96017	11.9
-CHEMBL1973808	P00519	12.3
-CHEMBL1973808	P00533	11.8
-CHEMBL1973808	P04626	11.9
-CHEMBL1973808	P04629	11.7
-CHEMBL1973808	P06213	11.4
-CHEMBL1973808	P06239	11.7
-CHEMBL1973808	P06241	12.2
-CHEMBL1973808	P06493	11.2
-CHEMBL1973808	P07332	11.8
-CHEMBL1973808	P07333	11.7
-CHEMBL1973808	P07948	11.9
-CHEMBL1973808	P07949	12
-CHEMBL1973808	P08069	11.8
-CHEMBL1973808	P08581	11.6
-CHEMBL1973808	P08922	11.8
-CHEMBL1973808	P10721	12
-CHEMBL1973808	P11309	11.1
-CHEMBL1973808	P11362	11.4
-CHEMBL1973808	P12931	11.8
-CHEMBL1973808	P15735	11.4
-CHEMBL1973808	P17612	11.2
-CHEMBL1973808	P22607	11.8
-CHEMBL1973808	P23443	11.5
-CHEMBL1973808	P24941	11.2
-CHEMBL1973808	P27448	11.3
-CHEMBL1973808	P28482	11.2
-CHEMBL1973808	P29317	11.6
-CHEMBL1973808	P29597	11.8
-CHEMBL1973808	P30530	11.8
-CHEMBL1973808	P31749	11.2
-CHEMBL1973808	P31751	11.2
-CHEMBL1973808	P35968	11.2
-CHEMBL1973808	P36888	11.7
-CHEMBL1973808	P41743	11.4
-CHEMBL1973808	P43405	11.9
-CHEMBL1973808	P45983	11.6
-CHEMBL1973808	P45984	11.5
-CHEMBL1973808	P48729	11.3
-CHEMBL1973808	P48730	11.2
-CHEMBL1973808	P49137	11.2
-CHEMBL1973808	P49760	12.4
-CHEMBL1973808	P49841	11.3
-CHEMBL1973808	P51617	11.2
-CHEMBL1973808	P51812	11.2
-CHEMBL1973808	P51955	11.1
-CHEMBL1973808	P52333	11.9
-CHEMBL1973808	P53350	11.2
-CHEMBL1973808	P53667	11.1
-CHEMBL1973808	P53778	11.3
-CHEMBL1973808	P68400	11.3
-CHEMBL1973808	P78368	11.2
-CHEMBL1973808	Q00535	11.1
-CHEMBL1973808	Q05397	11.9
-CHEMBL1973808	Q06187	12
-CHEMBL1973808	Q08881	11.9
-CHEMBL1973808	Q13131	11.9
-CHEMBL1973808	Q13153	11.1
-CHEMBL1973808	Q13188	11.2
-CHEMBL1973808	Q13464	11.7
-CHEMBL1973808	Q13554	11.2
-CHEMBL1973808	Q13555	11.3
-CHEMBL1973808	Q13557	11.3
-CHEMBL1973808	Q13627	11.6
-CHEMBL1973808	Q13882	11.7
-CHEMBL1973808	Q13976	12
-CHEMBL1973808	Q14012	11.4
-CHEMBL1973808	Q14289	11.9
-CHEMBL1973808	Q14680	11.9
-CHEMBL1973808	Q15303	11.5
-CHEMBL1973808	Q16288	12
-CHEMBL1973808	Q16513	11.2
-CHEMBL1973808	Q16620	11.4
-CHEMBL1973808	Q16644	11.1
-CHEMBL1973808	Q7KZI7	11.2
-CHEMBL1973808	Q96GD4	11.3
-CHEMBL1973808	Q96KB5	11.1
-CHEMBL1973808	Q96SB4	11.2
-CHEMBL1973808	Q9H2G2	11.1
-CHEMBL1973808	Q9H2X6	11.6
-CHEMBL1973808	Q9H4B4	11.2
-CHEMBL1973808	Q9HAZ1	13.4
-CHEMBL1973808	Q9HBH9	11.1
-CHEMBL1973808	Q9HCP0	11.3
-CHEMBL1973808	Q9NYL2	11.2
-CHEMBL1973808	Q9P1W9	11.9
-CHEMBL1973808	Q9UM73	12
-CHEMBL1973808	Q9Y6M4	11.3
-CHEMBL1973860	O00311	12
-CHEMBL1973860	O00444	11.5
-CHEMBL1973860	O14757	11.2
-CHEMBL1973860	O14965	11.9
-CHEMBL1973860	O15075	11.1
-CHEMBL1973860	O15264	11.2
-CHEMBL1973860	O15530	11.5
-CHEMBL1973860	O43293	12
-CHEMBL1973860	O43781	12
-CHEMBL1973860	O60674	12.2
-CHEMBL1973860	O75116	11.2
-CHEMBL1973860	O75582	12
-CHEMBL1973860	O95819	12.5
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-CHEMBL1973860	O96017	11.9
-CHEMBL1973860	P00533	11.8
-CHEMBL1973860	P04626	11.9
-CHEMBL1973860	P04629	11.7
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-CHEMBL1973860	P06493	11.5
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-CHEMBL1973860	P07333	11.7
-CHEMBL1973860	P07948	11.9
-CHEMBL1973860	P07949	12
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-CHEMBL1973860	P11362	11.4
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-CHEMBL1973860	P15735	11.4
-CHEMBL1973860	P17612	11.2
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-CHEMBL1973860	P24941	11.2
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-CHEMBL1973860	P36888	11.7
-CHEMBL1973860	P41743	11.4
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-CHEMBL1973860	P45984	11.5
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-CHEMBL1973860	P49137	11.2
-CHEMBL1973860	P49760	11.4
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-CHEMBL1973860	P51617	11.2
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-CHEMBL1973860	P53778	11.3
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-CHEMBL1973860	Q06187	12
-CHEMBL1973860	Q08881	11.9
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-CHEMBL1973860	Q13188	11.2
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-CHEMBL1973860	Q13555	11.3
-CHEMBL1973860	Q13557	11.3
-CHEMBL1973860	Q13627	12.2
-CHEMBL1973860	Q13882	11.7
-CHEMBL1973860	Q13976	11.8
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-CHEMBL1973860	Q16288	12
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-CHEMBL1973860	Q7KZI7	11.2
-CHEMBL1973860	Q96GD4	11.6
-CHEMBL1973860	Q96KB5	11.1
-CHEMBL1973860	Q96SB4	11.2
-CHEMBL1973860	Q9H2G2	11.1
-CHEMBL1973860	Q9H2X6	11.6
-CHEMBL1973860	Q9H4B4	11.2
-CHEMBL1973860	Q9HAZ1	12.6
-CHEMBL1973860	Q9HBH9	11.5
-CHEMBL1973860	Q9HCP0	11.3
-CHEMBL1973860	Q9NYL2	11.2
-CHEMBL1973860	Q9P1W9	11.9
-CHEMBL1973860	Q9UM73	11.6
-CHEMBL1973860	Q9Y6M4	11.3
-CHEMBL1973893	O00311	12
-CHEMBL1973893	O00444	11.7
-CHEMBL1973893	O14757	11.2
-CHEMBL1973893	O14965	12.1
-CHEMBL1973893	O15075	11.1
-CHEMBL1973893	O15264	11.5
-CHEMBL1973893	O15530	11.5
-CHEMBL1973893	O43293	12.3
-CHEMBL1973893	O43781	11.3
-CHEMBL1973893	O60674	14
-CHEMBL1973893	O75116	11.2
-CHEMBL1973893	O95819	11.1
-CHEMBL1973893	O96013	11.4
-CHEMBL1973893	O96017	11.9
-CHEMBL1973893	P00519	12.3
-CHEMBL1973893	P00533	11.8
-CHEMBL1973893	P04626	11.9
-CHEMBL1973893	P04629	11.7
-CHEMBL1973893	P06213	11.4
-CHEMBL1973893	P06239	11.7
-CHEMBL1973893	P06241	12.2
-CHEMBL1973893	P06493	12.5
-CHEMBL1973893	P07332	11.8
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-CHEMBL1973893	P07948	11.9
-CHEMBL1973893	P07949	12
-CHEMBL1973893	P08069	11.8
-CHEMBL1973893	P08581	11.6
-CHEMBL1973893	P08922	11.8
-CHEMBL1973893	P10721	12
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-CHEMBL1973893	P28482	11.2
-CHEMBL1973893	P29317	11.6
-CHEMBL1973893	P29597	13.7
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-CHEMBL1973893	P31749	11.2
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-CHEMBL1973893	P36888	11.7
-CHEMBL1973893	P41743	11.4
-CHEMBL1973893	P43405	11.9
-CHEMBL1973893	P45983	11.6
-CHEMBL1973893	P45984	11.5
-CHEMBL1973893	P48729	11.3
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-CHEMBL1973893	P49137	11.2
-CHEMBL1973893	P49760	11.9
-CHEMBL1973893	P49841	12.7
-CHEMBL1973893	P51617	11.2
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-CHEMBL1973893	P52333	13.4
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-CHEMBL1973893	P53667	11.4
-CHEMBL1973893	P53778	11.6
-CHEMBL1973893	P68400	11.3
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-CHEMBL1973893	Q00535	12.4
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-CHEMBL1973893	Q13188	11.2
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-CHEMBL1973893	Q13627	12.2
-CHEMBL1973893	Q13882	11.7
-CHEMBL1973893	Q13976	11.8
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-CHEMBL1973893	Q14680	11.9
-CHEMBL1973893	Q15303	11.5
-CHEMBL1973893	Q16288	12
-CHEMBL1973893	Q16513	11.3
-CHEMBL1973893	Q16620	11.4
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-CHEMBL1973893	Q7KZI7	11.2
-CHEMBL1973893	Q96GD4	11.7
-CHEMBL1973893	Q96KB5	11.1
-CHEMBL1973893	Q96SB4	11.3
-CHEMBL1973893	Q9H2G2	11.1
-CHEMBL1973893	Q9H2X6	11.6
-CHEMBL1973893	Q9H4B4	11.2
-CHEMBL1973893	Q9HAZ1	12.9
-CHEMBL1973893	Q9HBH9	11.1
-CHEMBL1973893	Q9HCP0	13.8001
-CHEMBL1973893	Q9NWZ3	11.1
-CHEMBL1973893	Q9NYL2	11.2
-CHEMBL1973893	Q9P1W9	11.9
-CHEMBL1973893	Q9UM73	12
-CHEMBL1973893	Q9Y6M4	11.3
-CHEMBL1973937	O00311	12
-CHEMBL1973937	O00444	12
-CHEMBL1973937	O14757	11.2
-CHEMBL1973937	O14920	11.9
-CHEMBL1973937	O14965	12.5
-CHEMBL1973937	O15075	11.4
-CHEMBL1973937	O15111	11.9
-CHEMBL1973937	O15264	11.4
-CHEMBL1973937	O15530	11.5
-CHEMBL1973937	O43293	12
-CHEMBL1973937	O43781	11.3
-CHEMBL1973937	O60674	12
-CHEMBL1973937	O75116	12.2
-CHEMBL1973937	O75582	12.7
-CHEMBL1973937	O95819	11.9
-CHEMBL1973937	O96013	11.4
-CHEMBL1973937	O96017	11.5
-CHEMBL1973937	P00519	12.3
-CHEMBL1973937	P00533	11.8
-CHEMBL1973937	P04626	11.9
-CHEMBL1973937	P04629	12
-CHEMBL1973937	P06213	11.4
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-CHEMBL1973937	P06241	12.2
-CHEMBL1973937	P06493	11.2
-CHEMBL1973937	P07332	12
-CHEMBL1973937	P07333	13.9
-CHEMBL1973937	P07948	12.1
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-CHEMBL1973937	P08069	12
-CHEMBL1973937	P08581	11.6
-CHEMBL1973937	P08922	11.8
-CHEMBL1973937	P10721	12.7
-CHEMBL1973937	P11309	11.3
-CHEMBL1973937	P11362	11.9
-CHEMBL1973937	P12931	11.9
-CHEMBL1973937	P15735	11.6
-CHEMBL1973937	P17612	11.2
-CHEMBL1973937	P17948	14.6003
-CHEMBL1973937	P22607	11.8
-CHEMBL1973937	P23443	12.2
-CHEMBL1973937	P24941	11.3
-CHEMBL1973937	P27448	11.5
-CHEMBL1973937	P28482	11.2
-CHEMBL1973937	P29317	12
-CHEMBL1973937	P29597	11.8
-CHEMBL1973937	P30530	13.4
-CHEMBL1973937	P31749	11.2
-CHEMBL1973937	P31751	11.2
-CHEMBL1973937	P35968	13.8001
-CHEMBL1973937	P36888	13.5
-CHEMBL1973937	P41743	11.4
-CHEMBL1973937	P43405	11.9
-CHEMBL1973937	P45983	11.6
-CHEMBL1973937	P45984	12.2
-CHEMBL1973937	P48729	11.3
-CHEMBL1973937	P48730	11.2
-CHEMBL1973937	P49137	11.3
-CHEMBL1973937	P49760	11.5
-CHEMBL1973937	P49841	11.3
-CHEMBL1973937	P51617	12.1
-CHEMBL1973937	P51812	11.6
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-CHEMBL1973937	P52333	11.9
-CHEMBL1973937	P53350	11.3
-CHEMBL1973937	P53667	11.5
-CHEMBL1973937	P53778	11.3
-CHEMBL1973937	P68400	11.3
-CHEMBL1973937	P78368	11.6
-CHEMBL1973937	Q00535	11.1
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-CHEMBL1973937	Q06187	12
-CHEMBL1973937	Q08881	11.9
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-CHEMBL1973937	Q13188	11.9
-CHEMBL1973937	Q13464	11.5
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-CHEMBL1973937	Q13557	11.3
-CHEMBL1973937	Q13627	11.3
-CHEMBL1973937	Q13882	11.7
-CHEMBL1973937	Q13976	11.8
-CHEMBL1973937	Q14012	11.3
-CHEMBL1973937	Q14289	11.9
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-CHEMBL1973937	Q16288	13.4
-CHEMBL1973937	Q16513	11.2
-CHEMBL1973937	Q16620	11.9
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-CHEMBL1973937	Q7KZI7	11.6
-CHEMBL1973937	Q96GD4	13.3
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-CHEMBL1973937	Q96SB4	11.8
-CHEMBL1973937	Q9H2G2	11.6
-CHEMBL1973937	Q9H2X6	11.6
-CHEMBL1973937	Q9H4B4	11.4
-CHEMBL1973937	Q9HAZ1	11.3
-CHEMBL1973937	Q9HBH9	11.6
-CHEMBL1973937	Q9HCP0	11.7
-CHEMBL1973937	Q9NWZ3	11.1
-CHEMBL1973937	Q9NYL2	11.2
-CHEMBL1973937	Q9P1W9	11.9
-CHEMBL1973937	Q9UM73	13.4
-CHEMBL1973937	Q9Y6M4	11.3
-CHEMBL1973961	O00311	12.2
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-CHEMBL1973961	O14965	11.9
-CHEMBL1973961	O43293	11.5
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-CHEMBL1973961	O75116	11.9
-CHEMBL1973961	O95819	11.4
-CHEMBL1973961	O96013	11.4
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-CHEMBL1974416	O75116	12.6
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-CHEMBL1974416	O95819	12.9
-CHEMBL1974416	O96013	11.4
-CHEMBL1974416	O96017	11.9
-CHEMBL1974416	P00519	12.7
-CHEMBL1974416	P00533	12.1
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-CHEMBL1974416	P06213	11.4
-CHEMBL1974416	P06239	12.4
-CHEMBL1974416	P06241	13.1
-CHEMBL1974416	P06493	11.6
-CHEMBL1974416	P07332	11.8
-CHEMBL1974416	P07333	12
-CHEMBL1974416	P07948	13.1
-CHEMBL1974416	P07949	12
-CHEMBL1974416	P08069	11.8
-CHEMBL1974416	P08581	11.6
-CHEMBL1974416	P08922	11.8
-CHEMBL1974416	P10721	12
-CHEMBL1974416	P11309	11.1
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-CHEMBL1974416	P12931	12.6
-CHEMBL1974416	P15735	11.4
-CHEMBL1974416	P17612	11.2
-CHEMBL1974416	P22607	11.8
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-CHEMBL1974416	P30530	12.5
-CHEMBL1974416	P31749	11.2
-CHEMBL1974416	P31751	11.2
-CHEMBL1974416	P36888	12.5
-CHEMBL1974416	P41743	11.4
-CHEMBL1974416	P43405	11.9
-CHEMBL1974416	P45984	11.9
-CHEMBL1974416	P48729	11.3
-CHEMBL1974416	P48730	11.8
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-CHEMBL1974416	P49760	11.9
-CHEMBL1974416	P49841	12.2
-CHEMBL1974416	P51617	11.2
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-CHEMBL1974416	P52333	11.9
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-CHEMBL1974416	Q05397	11.9
-CHEMBL1974416	Q06187	12.7
-CHEMBL1974416	Q08881	11.9
-CHEMBL1974416	Q13131	11.9
-CHEMBL1974416	Q13153	11.1
-CHEMBL1974416	Q13188	12.3
-CHEMBL1974416	Q13464	11.5
-CHEMBL1974416	Q13554	12
-CHEMBL1974416	Q13555	12.2
-CHEMBL1974416	Q13557	12
-CHEMBL1974416	Q13627	12.4
-CHEMBL1974416	Q13882	11.8
-CHEMBL1974416	Q13976	11.8
-CHEMBL1974416	Q14012	11.4
-CHEMBL1974416	Q14289	11.9
-CHEMBL1974416	Q14680	12
-CHEMBL1974416	Q15303	11.5
-CHEMBL1974416	Q16288	13.1
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-CHEMBL1974416	Q7KZI7	12
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-CHEMBL1974416	Q96SB4	11.2
-CHEMBL1974416	Q9H2G2	11.9
-CHEMBL1974416	Q9H2X6	11.6
-CHEMBL1974416	Q9H4B4	11.2
-CHEMBL1974416	Q9HAZ1	12.6
-CHEMBL1974416	Q9HBH9	11.9
-CHEMBL1974416	Q9HCP0	11.3
-CHEMBL1974416	Q9NWZ3	11.4
-CHEMBL1974416	Q9NYL2	11.2
-CHEMBL1974416	Q9P1W9	11.9
-CHEMBL1974416	Q9UM73	12.1
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-CHEMBL1974664	P04626	11.9
-CHEMBL1974664	P04629	11.7
-CHEMBL1974664	P06213	11.4
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-CHEMBL1974664	P17948	12.5
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-CHEMBL1974664	P23443	11.3
-CHEMBL1974664	P24941	11.2
-CHEMBL1974664	P27448	11.3
-CHEMBL1974664	P28482	11.2
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-CHEMBL1974664	P31751	11.2
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-CHEMBL1974664	P36888	12.6
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-CHEMBL1974664	P52333	11.9
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-CHEMBL1974664	P53667	13.2
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-CHEMBL383541	Q9HAZ1	14.6003
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-CHEMBL383541	Q9NYL2	11.2
-CHEMBL383541	Q9P1W9	12.1
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-CHEMBL1975256	Q13153	11.1
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-CHEMBL1975256	Q13464	11.7
-CHEMBL1975256	Q13554	11.2
-CHEMBL1975256	Q13555	11.3
-CHEMBL1975256	Q13557	11.3
-CHEMBL1975256	Q13627	12.2
-CHEMBL1975256	Q13882	11.7
-CHEMBL1975256	Q13976	11.8
-CHEMBL1975256	Q14012	11.2
-CHEMBL1975256	Q14289	11.9
-CHEMBL1975256	Q14680	11.9
-CHEMBL1975256	Q15303	11.5
-CHEMBL1975256	Q16288	12
-CHEMBL1975256	Q16513	11.4
-CHEMBL1975256	Q16620	11.4
-CHEMBL1975256	Q16644	11.1
-CHEMBL1975256	Q7KZI7	11.2
-CHEMBL1975256	Q96GD4	11.3
-CHEMBL1975256	Q96KB5	11.1
-CHEMBL1975256	Q96SB4	11.2
-CHEMBL1975256	Q9H2G2	11.1
-CHEMBL1975256	Q9H2X6	11.6
-CHEMBL1975256	Q9H4B4	11.2
-CHEMBL1975256	Q9HAZ1	11.2
-CHEMBL1975256	Q9HBH9	11.1
-CHEMBL1975256	Q9HCP0	11.3
-CHEMBL1975256	Q9NWZ3	11.1
-CHEMBL1975256	Q9NYL2	11.2
-CHEMBL1975256	Q9P1W9	11.9
-CHEMBL1975256	Q9UM73	12
-CHEMBL1975256	Q9Y6M4	11.3
-CHEMBL1975490	O00311	12
-CHEMBL1975490	O00444	11.5
-CHEMBL1975490	O14757	11.5
-CHEMBL1975490	O15075	11.1
-CHEMBL1975490	O15264	11.2
-CHEMBL1975490	O15530	11.5
-CHEMBL1975490	O43293	12
-CHEMBL1975490	O43781	11.3
-CHEMBL1975490	O75116	12.7
-CHEMBL1975490	O95819	11.2
-CHEMBL1975490	O96013	11.4
-CHEMBL1975490	O96017	11.9
-CHEMBL1975490	P00533	11.8
-CHEMBL1975490	P04629	11.7
-CHEMBL1975490	P06213	11.4
-CHEMBL1975490	P06239	12.2
-CHEMBL1975490	P06493	11.2
-CHEMBL1975490	P07332	12.7
-CHEMBL1975490	P07333	11.7
-CHEMBL1975490	P07948	11.9
-CHEMBL1975490	P07949	13
-CHEMBL1975490	P08069	11.8
-CHEMBL1975490	P08581	11.6
-CHEMBL1975490	P10721	12
-CHEMBL1975490	P11309	11.9
-CHEMBL1975490	P11362	11.4
-CHEMBL1975490	P12931	11.8
-CHEMBL1975490	P15735	11.4
-CHEMBL1975490	P17612	11.2
-CHEMBL1975490	P22607	11.8
-CHEMBL1975490	P23443	11.8
-CHEMBL1975490	P24941	11.8
-CHEMBL1975490	P27448	11.3
-CHEMBL1975490	P28482	11.2
-CHEMBL1975490	P29317	12
-CHEMBL1975490	P29597	11.8
-CHEMBL1975490	P31749	11.2
-CHEMBL1975490	P31751	11.2
-CHEMBL1975490	P35968	11.2
-CHEMBL1975490	P36888	12.1
-CHEMBL1975490	P41743	11.6
-CHEMBL1975490	P43405	11.9
-CHEMBL1975490	P45983	11.6
-CHEMBL1975490	P45984	11.5
-CHEMBL1975490	P48729	12.7
-CHEMBL1975490	P48730	11.7
-CHEMBL1975490	P49137	11.2
-CHEMBL1975490	P49760	11.2
-CHEMBL1975490	P49841	11.3
-CHEMBL1975490	P51812	12.6
-CHEMBL1975490	P51955	11.6
-CHEMBL1975490	P53350	11.2
-CHEMBL1975490	P53778	11.3
-CHEMBL1975490	P68400	11.3
-CHEMBL1975490	P78368	11.6
-CHEMBL1975490	Q00535	11.2
-CHEMBL1975490	Q06187	12
-CHEMBL1975490	Q13131	11.9
-CHEMBL1975490	Q13153	11.1
-CHEMBL1975490	Q13188	11.2
-CHEMBL1975490	Q13464	12.5
-CHEMBL1975490	Q13554	11.3
-CHEMBL1975490	Q13555	12.1
-CHEMBL1975490	Q13557	11.4
-CHEMBL1975490	Q13627	11.3
-CHEMBL1975490	Q13976	11.8
-CHEMBL1975490	Q14012	11.5
-CHEMBL1975490	Q14680	12.5
-CHEMBL1975490	Q15303	11.5
-CHEMBL1975490	Q16288	12
-CHEMBL1975490	Q16513	11.2
-CHEMBL1975490	Q16620	11.4
-CHEMBL1975490	Q16644	11.1
-CHEMBL1975490	Q96GD4	12.1
-CHEMBL1975490	Q96KB5	11.1
-CHEMBL1975490	Q96SB4	11.2
-CHEMBL1975490	Q9H2G2	11.2
-CHEMBL1975490	Q9H2X6	12.2
-CHEMBL1975490	Q9HAZ1	12.2
-CHEMBL1975490	Q9HBH9	11.1
-CHEMBL1975490	Q9HCP0	11.3
-CHEMBL1975490	Q9NWZ3	11.6
-CHEMBL1975490	Q9NYL2	11.2
-CHEMBL1975490	Q9P1W9	11.9
-CHEMBL1975490	Q9Y6M4	11.3
-CHEMBL1975500	O00311	12
-CHEMBL1975500	O00444	11.8
-CHEMBL1975500	O14757	13.3
-CHEMBL1975500	O14965	11.9
-CHEMBL1975500	O15075	11.1
-CHEMBL1975500	O15264	11.8
-CHEMBL1975500	O15530	11.9
-CHEMBL1975500	O43293	12.1
-CHEMBL1975500	O43781	12.4
-CHEMBL1975500	O60674	11.9
-CHEMBL1975500	O75116	11.2
-CHEMBL1975500	O75582	11.8
-CHEMBL1975500	O95819	12.4
-CHEMBL1975500	O96013	11.4
-CHEMBL1975500	O96017	12.6
-CHEMBL1975500	P00519	12.3
-CHEMBL1975500	P00533	12.2
-CHEMBL1975500	P04626	11.9
-CHEMBL1975500	P04629	11.7
-CHEMBL1975500	P06213	11.4
-CHEMBL1975500	P06239	11.8
-CHEMBL1975500	P06241	12.3
-CHEMBL1975500	P06493	12.7
-CHEMBL1975500	P07332	11.8
-CHEMBL1975500	P07333	11.7
-CHEMBL1975500	P07948	11.9
-CHEMBL1975500	P07949	12
-CHEMBL1975500	P08069	11.8
-CHEMBL1975500	P08581	11.6
-CHEMBL1975500	P08922	12.4
-CHEMBL1975500	P10721	12
-CHEMBL1975500	P11309	11.7
-CHEMBL1975500	P11362	11.4
-CHEMBL1975500	P12931	11.8
-CHEMBL1975500	P15735	12.5
-CHEMBL1975500	P17612	11.2
-CHEMBL1975500	P17948	12.5
-CHEMBL1975500	P22607	11.8
-CHEMBL1975500	P23443	11.3
-CHEMBL1975500	P24941	12.3
-CHEMBL1975500	P27448	11.5
-CHEMBL1975500	P28482	11.2
-CHEMBL1975500	P29317	11.6
-CHEMBL1975500	P29597	11.8
-CHEMBL1975500	P30530	11.8
-CHEMBL1975500	P31749	11.4
-CHEMBL1975500	P31751	11.2
-CHEMBL1975500	P35968	11.3
-CHEMBL1975500	P36888	12.1
-CHEMBL1975500	P41743	11.4
-CHEMBL1975500	P43405	12.6
-CHEMBL1975500	P45983	12.7
-CHEMBL1975500	P45984	11.7
-CHEMBL1975500	P48729	11.3
-CHEMBL1975500	P48730	11.2
-CHEMBL1975500	P49137	11.2
-CHEMBL1975500	P49336	11.5
-CHEMBL1975500	P49760	11.4
-CHEMBL1975500	P49841	12.4
-CHEMBL1975500	P50613	11.9
-CHEMBL1975500	P51617	11.9
-CHEMBL1975500	P51812	11.2
-CHEMBL1975500	P51955	11.1
-CHEMBL1975500	P52333	11.9
-CHEMBL1975500	P53350	11.2
-CHEMBL1975500	P53667	11.4
-CHEMBL1975500	P53778	11.3
-CHEMBL1975500	P68400	12
-CHEMBL1975500	P78368	11.2
-CHEMBL1975500	Q00535	13.1
-CHEMBL1975500	Q05397	11.9
-CHEMBL1975500	Q06187	12
-CHEMBL1975500	Q08881	11.9
-CHEMBL1975500	Q13131	11.9
-CHEMBL1975500	Q13153	11.1
-CHEMBL1975500	Q13188	11.2
-CHEMBL1975500	Q13464	11.1
-CHEMBL1975500	Q13554	11.8
-CHEMBL1975500	Q13555	12.2
-CHEMBL1975500	Q13557	12.4
-CHEMBL1975500	Q13627	12.6
-CHEMBL1975500	Q13882	11.7
-CHEMBL1975500	Q13976	11.8
-CHEMBL1975500	Q14012	11.4
-CHEMBL1975500	Q14289	11.9
-CHEMBL1975500	Q14680	11.9
-CHEMBL1975500	Q16288	12.7
-CHEMBL1975500	Q16513	11.7
-CHEMBL1975500	Q16620	11.4
-CHEMBL1975500	Q16644	11.1
-CHEMBL1975500	Q7KZI7	11.7
-CHEMBL1975500	Q96GD4	11.6
-CHEMBL1975500	Q96KB5	11.9
-CHEMBL1975500	Q96RG2	11.9
-CHEMBL1975500	Q96SB4	11.2
-CHEMBL1975500	Q9H2G2	11.1
-CHEMBL1975500	Q9H2X6	11.6
-CHEMBL1975500	Q9H4B4	11.2
-CHEMBL1975500	Q9HAZ1	12.1
-CHEMBL1975500	Q9HBH9	12.4
-CHEMBL1975500	Q9HCP0	11.3
-CHEMBL1975500	Q9NWZ3	12.5
-CHEMBL1975500	Q9NYL2	11.2
-CHEMBL1975500	Q9P1W9	12.1
-CHEMBL1975500	Q9UHD2	11.9
-CHEMBL1975500	Q9UM73	12
-CHEMBL1975500	Q9Y6M4	11.3
-CHEMBL1975534	O00311	12
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-CHEMBL1975534	O14965	11.9
-CHEMBL1975534	O15075	11.1
-CHEMBL1975534	O15264	11.2
-CHEMBL1975534	O15530	11.5
-CHEMBL1975534	O43293	12
-CHEMBL1975534	O43781	12.2
-CHEMBL1975534	O60674	11.9
-CHEMBL1975534	O75116	11.5
-CHEMBL1975534	O75582	11.8
-CHEMBL1975534	O95819	11.6
-CHEMBL1975534	O96013	11.4
-CHEMBL1975534	O96017	11.9
-CHEMBL1975534	P00519	12.3
-CHEMBL1975534	P00533	11.8
-CHEMBL1975534	P04626	11.9
-CHEMBL1975534	P04629	11.7
-CHEMBL1975534	P06213	11.4
-CHEMBL1975534	P06239	11.7
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-CHEMBL1975534	P06493	11.2
-CHEMBL1975534	P07332	11.8
-CHEMBL1975534	P07333	11.7
-CHEMBL1975534	P07948	11.9
-CHEMBL1975534	P07949	12
-CHEMBL1975534	P08069	11.8
-CHEMBL1975534	P08581	11.6
-CHEMBL1975534	P08922	11.8
-CHEMBL1975534	P10721	12
-CHEMBL1975534	P11309	11.1
-CHEMBL1975534	P11362	11.4
-CHEMBL1975534	P12931	11.8
-CHEMBL1975534	P15735	11.9
-CHEMBL1975534	P17612	11.3
-CHEMBL1975534	P22607	11.8
-CHEMBL1975534	P23443	12.2
-CHEMBL1975534	P24941	11.2
-CHEMBL1975534	P27448	11.5
-CHEMBL1975534	P28482	11.2
-CHEMBL1975534	P29317	11.6
-CHEMBL1975534	P29597	11.8
-CHEMBL1975534	P30530	11.8
-CHEMBL1975534	P31749	11.2
-CHEMBL1975534	P31751	11.2
-CHEMBL1975534	P35968	11.2
-CHEMBL1975534	P36888	12
-CHEMBL1975534	P41743	11.4
-CHEMBL1975534	P43405	11.9
-CHEMBL1975534	P45983	11.6
-CHEMBL1975534	P45984	11.5
-CHEMBL1975534	P48729	11.9
-CHEMBL1975534	P48730	12.6
-CHEMBL1975534	P49137	11.2
-CHEMBL1975534	P49760	12.7
-CHEMBL1975534	P49841	11.3
-CHEMBL1975534	P50613	11.9
-CHEMBL1975534	P51617	11.6
-CHEMBL1975534	P51812	11.2
-CHEMBL1975534	P51955	11.1
-CHEMBL1975534	P52333	11.9
-CHEMBL1975534	P53350	11.2
-CHEMBL1975534	P53667	11.1
-CHEMBL1975534	P53778	11.3
-CHEMBL1975534	P68400	11.3
-CHEMBL1975534	P78368	11.6
-CHEMBL1975534	Q00535	11.1
-CHEMBL1975534	Q05397	11.9
-CHEMBL1975534	Q06187	12
-CHEMBL1975534	Q08881	11.9
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-CHEMBL1975534	Q13153	11.1
-CHEMBL1975534	Q13188	11.2
-CHEMBL1975534	Q13464	11.5
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-CHEMBL1975534	Q13555	11.7
-CHEMBL1975534	Q13557	11.5
-CHEMBL1975534	Q13627	11.9
-CHEMBL1975534	Q13882	11.7
-CHEMBL1975534	Q13976	11.8
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-CHEMBL1975534	Q14289	11.9
-CHEMBL1975534	Q14680	12
-CHEMBL1975534	Q16288	12
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-CHEMBL1975534	Q16620	11.4
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-CHEMBL1975534	Q7KZI7	12
-CHEMBL1975534	Q96GD4	11.3
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-CHEMBL1975534	Q96RG2	11.9
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-CHEMBL1975534	Q9H2G2	11.9
-CHEMBL1975534	Q9H2X6	11.6
-CHEMBL1975534	Q9H4B4	11.2
-CHEMBL1975534	Q9HAZ1	13.3
-CHEMBL1975534	Q9HBH9	11.4
-CHEMBL1975534	Q9HCP0	11.3
-CHEMBL1975534	Q9NWZ3	12.1
-CHEMBL1975534	Q9NYL2	11.2
-CHEMBL1975534	Q9P1W9	11.9
-CHEMBL1975534	Q9UHD2	12
-CHEMBL1975534	Q9UM73	12
-CHEMBL1975534	Q9Y6M4	11.3
-CHEMBL1975647	O00311	12
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-CHEMBL1975647	O43293	12
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-CHEMBL1975647	O60674	11.9
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-CHEMBL1975647	O96013	11.4
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-CHEMBL1975647	P00519	12.3
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-CHEMBL1975647	P49760	12.3
-CHEMBL1975647	P49841	14.4002
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-CHEMBL1975647	P52333	11.9
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-CHEMBL1975647	Q14680	12
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-CHEMBL1975647	Q9H2X6	11.7
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-CHEMBL1975647	Q9HAZ1	12.7
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-CHEMBL1975647	Q9P1W9	11.9
-CHEMBL1975647	Q9UM73	12
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-CHEMBL1975900	O00311	12
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-CHEMBL1975900	P17612	12.9
-CHEMBL1975900	P17948	12.5
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-CHEMBL1975900	P49137	11.2
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-CHEMBL1975900	P51617	11.2
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-CHEMBL1975900	P52333	11.9
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-CHEMBL1975900	P53778	11.3
-CHEMBL1975900	P68400	11.3
-CHEMBL1975900	P78368	12.7
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-CHEMBL1975900	Q05397	11.9
-CHEMBL1975900	Q06187	12
-CHEMBL1975900	Q08881	11.9
-CHEMBL1975900	Q13131	12.6
-CHEMBL1975900	Q13153	11.1
-CHEMBL1975900	Q13188	11.2
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-CHEMBL1975900	Q7KZI7	11.2
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-CHEMBL1976090	Q9H4B4	11.2
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-CHEMBL1976090	Q9NWZ3	11.8
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-CHEMBL1976090	Q9P1W9	11.9
-CHEMBL1976090	Q9UM73	12
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-CHEMBL1976240	Q13627	11.4
-CHEMBL1976240	Q13976	14.7003
-CHEMBL1976240	Q14012	11.4
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-CHEMBL1976240	Q14680	11.9
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-CHEMBL1976240	Q9NYL2	11.2
-CHEMBL1976240	Q9P1W9	11.9
-CHEMBL1976240	Q9UM73	12
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-CHEMBL1977135	Q96SB4	11.2
-CHEMBL1977135	Q9H2G2	11.1
-CHEMBL1977135	Q9H2X6	11.6
-CHEMBL1977135	Q9H4B4	11.2
-CHEMBL1977135	Q9HAZ1	12.3
-CHEMBL1977135	Q9HBH9	11.1
-CHEMBL1977135	Q9HCP0	11.3
-CHEMBL1977135	Q9NWZ3	11.1
-CHEMBL1977135	Q9NYL2	11.2
-CHEMBL1977135	Q9P1W9	11.9
-CHEMBL1977135	Q9Y6M4	11.3
-CHEMBL1977148	O00311	12
-CHEMBL1977148	O00444	11.5
-CHEMBL1977148	O14757	11.2
-CHEMBL1977148	O14965	11.9
-CHEMBL1977148	O15075	11.1
-CHEMBL1977148	O15264	11.2
-CHEMBL1977148	O15530	11.5
-CHEMBL1977148	O43293	12
-CHEMBL1977148	O43781	11.3
-CHEMBL1977148	O75116	11.2
-CHEMBL1977148	O75582	11.9
-CHEMBL1977148	O95819	11.8
-CHEMBL1977148	O96013	11.4
-CHEMBL1977148	O96017	11.9
-CHEMBL1977148	P00519	15.7003
-CHEMBL1977148	P04629	13.8001
-CHEMBL1977148	P06213	13.7
-CHEMBL1977148	P06241	14.3
-CHEMBL1977148	P06493	11.2
-CHEMBL1977148	P07332	11.8
-CHEMBL1977148	P07948	14.9013
-CHEMBL1977148	P08581	14.6003
-CHEMBL1977148	P08922	11.8
-CHEMBL1977148	P10721	14.9013
-CHEMBL1977148	P11309	11.1
-CHEMBL1977148	P11362	13.8001
-CHEMBL1977148	P12931	14.2002
-CHEMBL1977148	P15735	11.4
-CHEMBL1977148	P17612	11.2
-CHEMBL1977148	P22607	11.8
-CHEMBL1977148	P23443	11.3
-CHEMBL1977148	P24941	11.2
-CHEMBL1977148	P27448	11.3
-CHEMBL1977148	P28482	11.2
-CHEMBL1977148	P29317	11.6
-CHEMBL1977148	P30530	14.6003
-CHEMBL1977148	P31749	11.2
-CHEMBL1977148	P31751	11.2
-CHEMBL1977148	P35968	14.6003
-CHEMBL1977148	P41743	11.4
-CHEMBL1977148	P43405	11.9
-CHEMBL1977148	P45983	11.6
-CHEMBL1977148	P45984	11.5
-CHEMBL1977148	P48729	11.3
-CHEMBL1977148	P48730	11.2
-CHEMBL1977148	P49137	11.6
-CHEMBL1977148	P49760	11.2
-CHEMBL1977148	P49841	11.8
-CHEMBL1977148	P51617	11.2
-CHEMBL1977148	P51812	11.2
-CHEMBL1977148	P51955	11.1
-CHEMBL1977148	P53350	11.2
-CHEMBL1977148	P53667	11.1
-CHEMBL1977148	P53778	11.3
-CHEMBL1977148	P68400	11.3
-CHEMBL1977148	P78368	11.2
-CHEMBL1977148	Q00535	11.1
-CHEMBL1977148	Q05397	11.9
-CHEMBL1977148	Q06187	12.7
-CHEMBL1977148	Q13131	11.9
-CHEMBL1977148	Q13153	11.1
-CHEMBL1977148	Q13188	14
-CHEMBL1977148	Q13464	11.1
-CHEMBL1977148	Q13554	11.2
-CHEMBL1977148	Q13555	11.3
-CHEMBL1977148	Q13557	11.3
-CHEMBL1977148	Q13627	11.3
-CHEMBL1977148	Q13976	11.8
-CHEMBL1977148	Q14012	11.4
-CHEMBL1977148	Q14289	11.9
-CHEMBL1977148	Q14680	11.9
-CHEMBL1977148	Q15303	11.5
-CHEMBL1977148	Q16288	15.2002
-CHEMBL1977148	Q16513	11.2
-CHEMBL1977148	Q16620	13.7
-CHEMBL1977148	Q16644	11.1
-CHEMBL1977148	Q7KZI7	11.2
-CHEMBL1977148	Q96KB5	11.1
-CHEMBL1977148	Q96SB4	11.2
-CHEMBL1977148	Q9H2G2	11.4
-CHEMBL1977148	Q9H2X6	11.6
-CHEMBL1977148	Q9H4B4	11.6
-CHEMBL1977148	Q9HAZ1	11.1
-CHEMBL1977148	Q9HBH9	11.1
-CHEMBL1977148	Q9HCP0	11.3
-CHEMBL1977148	Q9NWZ3	11.1
-CHEMBL1977148	Q9NYL2	11.2
-CHEMBL1977148	Q9P1W9	11.9
-CHEMBL1977148	Q9Y6M4	11.3
-CHEMBL1977223	O00311	13.3
-CHEMBL1977223	O00444	11.5
-CHEMBL1977223	O14757	11.2
-CHEMBL1977223	O14920	11.7
-CHEMBL1977223	O14965	12.4
-CHEMBL1977223	O15075	11.1
-CHEMBL1977223	O15111	12
-CHEMBL1977223	O15264	13.2
-CHEMBL1977223	O15530	11.5
-CHEMBL1977223	O43293	13
-CHEMBL1977223	O43781	11.8
-CHEMBL1977223	O60674	12.3
-CHEMBL1977223	O75116	11.3
-CHEMBL1977223	O75582	11.8
-CHEMBL1977223	O95819	11.1
-CHEMBL1977223	O96013	11.5
-CHEMBL1977223	O96017	11.9
-CHEMBL1977223	P00519	12.3
-CHEMBL1977223	P00533	11.8
-CHEMBL1977223	P04626	11.9
-CHEMBL1977223	P04629	11.7
-CHEMBL1977223	P06213	11.4
-CHEMBL1977223	P06239	11.7
-CHEMBL1977223	P06241	12.2
-CHEMBL1977223	P06493	14.5001
-CHEMBL1977223	P07333	11.7
-CHEMBL1977223	P07948	11.9
-CHEMBL1977223	P07949	12
-CHEMBL1977223	P08069	12
-CHEMBL1977223	P08581	11.6
-CHEMBL1977223	P10721	12
-CHEMBL1977223	P11309	12.3
-CHEMBL1977223	P11362	11.4
-CHEMBL1977223	P12931	11.8
-CHEMBL1977223	P15735	11.4
-CHEMBL1977223	P17612	11.3
-CHEMBL1977223	P17948	12.5
-CHEMBL1977223	P22607	11.8
-CHEMBL1977223	P23443	11.4
-CHEMBL1977223	P24941	14.6003
-CHEMBL1977223	P27448	12
-CHEMBL1977223	P28482	14
-CHEMBL1977223	P29317	11.2
-CHEMBL1977223	P29597	11.8
-CHEMBL1977223	P30530	11.8
-CHEMBL1977223	P31749	11.2
-CHEMBL1977223	P31751	11.2
-CHEMBL1977223	P35968	11.2
-CHEMBL1977223	P36888	11.7
-CHEMBL1977223	P45983	11.6
-CHEMBL1977223	P45984	12.9
-CHEMBL1977223	P48729	11.8
-CHEMBL1977223	P48730	11.7
-CHEMBL1977223	P49137	11.6
-CHEMBL1977223	P49336	12.9
-CHEMBL1977223	P49760	13.3
-CHEMBL1977223	P49841	14.7003
-CHEMBL1977223	P50613	14
-CHEMBL1977223	P50750	13.5
-CHEMBL1977223	P51617	11.4
-CHEMBL1977223	P51812	11.2
-CHEMBL1977223	P51955	11.1
-CHEMBL1977223	P52333	11.9
-CHEMBL1977223	P53350	11.2
-CHEMBL1977223	P53667	11.1
-CHEMBL1977223	P53778	13.2
-CHEMBL1977223	P68400	12.6
-CHEMBL1977223	P78368	13.8001
-CHEMBL1977223	Q00535	14.3
-CHEMBL1977223	Q05397	11.9
-CHEMBL1977223	Q08881	11.9
-CHEMBL1977223	Q13131	12.2
-CHEMBL1977223	Q13153	11.1
-CHEMBL1977223	Q13188	11.2
-CHEMBL1977223	Q13464	11.2
-CHEMBL1977223	Q13627	13.8001
-CHEMBL1977223	Q13882	11.7
-CHEMBL1977223	Q13976	11.8
-CHEMBL1977223	Q14012	11.3
-CHEMBL1977223	Q14289	11.9
-CHEMBL1977223	Q14680	12
-CHEMBL1977223	Q15303	11.5
-CHEMBL1977223	Q16513	11.2
-CHEMBL1977223	Q16620	11.4
-CHEMBL1977223	Q16644	11.1
-CHEMBL1977223	Q7KZI7	12
-CHEMBL1977223	Q96GD4	11.7
-CHEMBL1977223	Q96KB5	11.1
-CHEMBL1977223	Q96SB4	11.2
-CHEMBL1977223	Q9H2G2	11.1
-CHEMBL1977223	Q9H2X6	12.9
-CHEMBL1977223	Q9H4B4	11.2
-CHEMBL1977223	Q9HAZ1	14.1
-CHEMBL1977223	Q9HBH9	11.1
-CHEMBL1977223	Q9NWZ3	11.1
-CHEMBL1977223	Q9NYL2	11.2
-CHEMBL1977223	Q9P1W9	11.9
-CHEMBL1977223	Q9UM73	12
-CHEMBL1977346	O00311	12
-CHEMBL1977346	O00444	12.9
-CHEMBL1977346	O14757	11.2
-CHEMBL1977346	O14965	12.8
-CHEMBL1977346	O15075	11.1
-CHEMBL1977346	O15264	11.2
-CHEMBL1977346	O15530	11.5
-CHEMBL1977346	O43293	12
-CHEMBL1977346	O43781	11.3
-CHEMBL1977346	O60674	11.9
-CHEMBL1977346	O75116	11.2
-CHEMBL1977346	O75582	11.8
-CHEMBL1977346	O95819	11.3
-CHEMBL1977346	O96013	11.4
-CHEMBL1977346	O96017	11.9
-CHEMBL1977346	P00533	11.8
-CHEMBL1977346	P04626	11.9
-CHEMBL1977346	P04629	11.7
-CHEMBL1977346	P06213	11.4
-CHEMBL1977346	P06239	11.7
-CHEMBL1977346	P06241	12.2
-CHEMBL1977346	P06493	12
-CHEMBL1977346	P07332	11.8
-CHEMBL1977346	P07333	11.7
-CHEMBL1977346	P07948	11.9
-CHEMBL1977346	P07949	12.2
-CHEMBL1977346	P08069	11.8
-CHEMBL1977346	P08581	11.6
-CHEMBL1977346	P08922	12.4
-CHEMBL1977346	P10721	12
-CHEMBL1977346	P11309	11.1
-CHEMBL1977346	P11362	11.9
-CHEMBL1977346	P12931	11.8
-CHEMBL1977346	P15735	11.8
-CHEMBL1977346	P17612	11.2
-CHEMBL1977346	P17948	13.2
-CHEMBL1977346	P22607	12.5
-CHEMBL1977346	P23443	11.3
-CHEMBL1977346	P24941	12.6
-CHEMBL1977346	P27448	11.3
-CHEMBL1977346	P28482	11.2
-CHEMBL1977346	P29317	11.6
-CHEMBL1977346	P29597	11.8
-CHEMBL1977346	P30530	11.8
-CHEMBL1977346	P31749	11.2
-CHEMBL1977346	P31751	11.2
-CHEMBL1977346	P35968	11.8
-CHEMBL1977346	P36888	12.1
-CHEMBL1977346	P41743	11.4
-CHEMBL1977346	P43405	12.2
-CHEMBL1977346	P45983	11.6
-CHEMBL1977346	P45984	11.5
-CHEMBL1977346	P48729	11.6
-CHEMBL1977346	P48730	12.2
-CHEMBL1977346	P49137	11.2
-CHEMBL1977346	P49760	12.2
-CHEMBL1977346	P49841	13.1
-CHEMBL1977346	P50613	11.9
-CHEMBL1977346	P51617	11.2
-CHEMBL1977346	P51812	11.2
-CHEMBL1977346	P51955	11.1
-CHEMBL1977346	P52333	11.9
-CHEMBL1977346	P53350	11.2
-CHEMBL1977346	P53667	11.1
-CHEMBL1977346	P53778	11.3
-CHEMBL1977346	P68400	11.3
-CHEMBL1977346	P78368	11.2
-CHEMBL1977346	Q00535	12.7
-CHEMBL1977346	Q05397	11.9
-CHEMBL1977346	Q06187	12
-CHEMBL1977346	Q08881	11.9
-CHEMBL1977346	Q13131	12.5
-CHEMBL1977346	Q13153	11.1
-CHEMBL1977346	Q13188	11.7
-CHEMBL1977346	Q13464	11.1
-CHEMBL1977346	Q13554	11.2
-CHEMBL1977346	Q13555	11.4
-CHEMBL1977346	Q13557	11.6
-CHEMBL1977346	Q13627	11.3
-CHEMBL1977346	Q13882	11.7
-CHEMBL1977346	Q13976	11.8
-CHEMBL1977346	Q14012	11.8
-CHEMBL1977346	Q14289	11.9
-CHEMBL1977346	Q14680	11.9
-CHEMBL1977346	Q16288	13
-CHEMBL1977346	Q16513	11.2
-CHEMBL1977346	Q16620	11.4
-CHEMBL1977346	Q16644	11.1
-CHEMBL1977346	Q7KZI7	11.2
-CHEMBL1977346	Q96GD4	11.9
-CHEMBL1977346	Q96KB5	11.1
-CHEMBL1977346	Q96RG2	11.9
-CHEMBL1977346	Q96SB4	11.2
-CHEMBL1977346	Q9H2G2	11.7
-CHEMBL1977346	Q9H2X6	11.7
-CHEMBL1977346	Q9H4B4	11.2
-CHEMBL1977346	Q9HAZ1	12.7
-CHEMBL1977346	Q9HBH9	11.1
-CHEMBL1977346	Q9HCP0	11.3
-CHEMBL1977346	Q9NWZ3	11.1
-CHEMBL1977346	Q9NYL2	11.2
-CHEMBL1977346	Q9P1W9	11.9
-CHEMBL1977346	Q9UHD2	11.9
-CHEMBL1977346	Q9UM73	12
-CHEMBL1977346	Q9Y6M4	11.3
-CHEMBL1977681	O00311	12
-CHEMBL1977681	O00444	11.9
-CHEMBL1977681	O14757	11.2
-CHEMBL1977681	O14965	11.9
-CHEMBL1977681	O15075	11.1
-CHEMBL1977681	O15264	11.2
-CHEMBL1977681	O15530	12.1
-CHEMBL1977681	O43293	12.5
-CHEMBL1977681	O43781	12.3
-CHEMBL1977681	O60674	11.9
-CHEMBL1977681	O75116	11.6
-CHEMBL1977681	O75582	11.8
-CHEMBL1977681	O95819	12.8
-CHEMBL1977681	O96013	11.4
-CHEMBL1977681	O96017	12.9
-CHEMBL1977681	P00533	11.8
-CHEMBL1977681	P04626	11.9
-CHEMBL1977681	P04629	11.7
-CHEMBL1977681	P06213	11.4
-CHEMBL1977681	P06239	11.7
-CHEMBL1977681	P06493	11.8
-CHEMBL1977681	P07332	12.5
-CHEMBL1977681	P07333	11.7
-CHEMBL1977681	P07948	11.9
-CHEMBL1977681	P07949	12.2
-CHEMBL1977681	P08069	11.8
-CHEMBL1977681	P08581	11.6
-CHEMBL1977681	P08922	11.8
-CHEMBL1977681	P11309	12.3
-CHEMBL1977681	P11362	11.5
-CHEMBL1977681	P12931	11.8
-CHEMBL1977681	P15735	11.4
-CHEMBL1977681	P17612	11.2
-CHEMBL1977681	P22607	11.8
-CHEMBL1977681	P23443	11.3
-CHEMBL1977681	P24941	11.4
-CHEMBL1977681	P27448	11.8
-CHEMBL1977681	P28482	11.4
-CHEMBL1977681	P29317	11.6
-CHEMBL1977681	P29597	11.8
-CHEMBL1977681	P30530	11.8
-CHEMBL1977681	P31749	11.2
-CHEMBL1977681	P31751	11.2
-CHEMBL1977681	P35968	12.5
-CHEMBL1977681	P36888	12.9
-CHEMBL1977681	P41743	11.4
-CHEMBL1977681	P43405	11.9
-CHEMBL1977681	P45983	11.8
-CHEMBL1977681	P45984	12.5
-CHEMBL1977681	P48729	11.3
-CHEMBL1977681	P48730	11.2
-CHEMBL1977681	P49137	11.2
-CHEMBL1977681	P49760	12.5
-CHEMBL1977681	P49841	12.2
-CHEMBL1977681	P51617	11.7
-CHEMBL1977681	P51812	11.5
-CHEMBL1977681	P51955	11.1
-CHEMBL1977681	P52333	11.9
-CHEMBL1977681	P53350	11.2
-CHEMBL1977681	P53667	11.1
-CHEMBL1977681	P53778	11.3
-CHEMBL1977681	P68400	12.1
-CHEMBL1977681	P78368	12.4
-CHEMBL1977681	Q00535	11.3
-CHEMBL1977681	Q05397	11.9
-CHEMBL1977681	Q08881	11.9
-CHEMBL1977681	Q13131	11.9
-CHEMBL1977681	Q13153	11.1
-CHEMBL1977681	Q13188	11.3
-CHEMBL1977681	Q13464	11.4
-CHEMBL1977681	Q13554	11.2
-CHEMBL1977681	Q13555	11.6
-CHEMBL1977681	Q13557	11.8
-CHEMBL1977681	Q13627	11.4
-CHEMBL1977681	Q13882	11.7
-CHEMBL1977681	Q13976	11.8
-CHEMBL1977681	Q14012	11.4
-CHEMBL1977681	Q14289	11.9
-CHEMBL1977681	Q14680	12.8
-CHEMBL1977681	Q15303	11.5
-CHEMBL1977681	Q16288	12.5
-CHEMBL1977681	Q16513	11.5
-CHEMBL1977681	Q16620	11.4
-CHEMBL1977681	Q16644	11.1
-CHEMBL1977681	Q7KZI7	12
-CHEMBL1977681	Q96GD4	12.3
-CHEMBL1977681	Q96KB5	11.1
-CHEMBL1977681	Q96SB4	11.2
-CHEMBL1977681	Q9H2G2	12.5
-CHEMBL1977681	Q9H2X6	12.4
-CHEMBL1977681	Q9H4B4	11.2
-CHEMBL1977681	Q9HAZ1	13
-CHEMBL1977681	Q9HBH9	12
-CHEMBL1977681	Q9HCP0	12
-CHEMBL1977681	Q9NWZ3	11.4
-CHEMBL1977681	Q9NYL2	11.2
-CHEMBL1977681	Q9P1W9	11.9
-CHEMBL1977681	Q9UM73	12
-CHEMBL1977681	Q9Y6M4	12.1
-CHEMBL1978014	O00311	12
-CHEMBL1978014	O00444	11.5
-CHEMBL1978014	O14757	11.2
-CHEMBL1978014	O14965	11.9
-CHEMBL1978014	O15075	11.1
-CHEMBL1978014	O15264	11.2
-CHEMBL1978014	O15530	11.5
-CHEMBL1978014	O43293	12
-CHEMBL1978014	O43781	11.6
-CHEMBL1978014	O60674	11.9
-CHEMBL1978014	O75116	11.7
-CHEMBL1978014	O75582	11.8
-CHEMBL1978014	O95819	11.1
-CHEMBL1978014	O96013	11.4
-CHEMBL1978014	O96017	11.9
-CHEMBL1978014	P00519	12.3
-CHEMBL1978014	P00533	11.8
-CHEMBL1978014	P04626	11.9
-CHEMBL1978014	P04629	11.7
-CHEMBL1978014	P06213	11.4
-CHEMBL1978014	P06239	11.7
-CHEMBL1978014	P06241	12.2
-CHEMBL1978014	P06493	11.2
-CHEMBL1978014	P07332	11.8
-CHEMBL1978014	P07333	11.7
-CHEMBL1978014	P07948	11.9
-CHEMBL1978014	P07949	12
-CHEMBL1978014	P08069	11.8
-CHEMBL1978014	P08581	11.6
-CHEMBL1978014	P08922	11.8
-CHEMBL1978014	P10721	12
-CHEMBL1978014	P11309	11.1
-CHEMBL1978014	P11362	11.4
-CHEMBL1978014	P12931	11.8
-CHEMBL1978014	P15735	11.4
-CHEMBL1978014	P17612	11.2
-CHEMBL1978014	P17948	12.5
-CHEMBL1978014	P22607	11.8
-CHEMBL1978014	P23443	11.3
-CHEMBL1978014	P24941	11.2
-CHEMBL1978014	P27448	11.3
-CHEMBL1978014	P28482	11.2
-CHEMBL1978014	P29317	11.6
-CHEMBL1978014	P29597	11.8
-CHEMBL1978014	P30530	11.8
-CHEMBL1978014	P31749	11.2
-CHEMBL1978014	P31751	11.2
-CHEMBL1978014	P35968	11.2
-CHEMBL1978014	P36888	11.7
-CHEMBL1978014	P41743	11.4
-CHEMBL1978014	P43405	11.9
-CHEMBL1978014	P45983	11.6
-CHEMBL1978014	P45984	11.5
-CHEMBL1978014	P48729	11.3
-CHEMBL1978014	P48730	11.2
-CHEMBL1978014	P49137	11.2
-CHEMBL1978014	P49760	11.5
-CHEMBL1978014	P49841	13.6
-CHEMBL1978014	P51617	11.2
-CHEMBL1978014	P51812	11.2
-CHEMBL1978014	P51955	11.1
-CHEMBL1978014	P52333	11.9
-CHEMBL1978014	P53350	11.2
-CHEMBL1978014	P53667	11.1
-CHEMBL1978014	P53778	11.3
-CHEMBL1978014	P68400	11.3
-CHEMBL1978014	P78368	12.7
-CHEMBL1978014	Q00535	11.4
-CHEMBL1978014	Q05397	11.9
-CHEMBL1978014	Q06187	12
-CHEMBL1978014	Q08881	11.9
-CHEMBL1978014	Q13131	11.9
-CHEMBL1978014	Q13153	11.1
-CHEMBL1978014	Q13188	11.2
-CHEMBL1978014	Q13464	11.1
-CHEMBL1978014	Q13554	11.2
-CHEMBL1978014	Q13555	11.3
-CHEMBL1978014	Q13557	11.3
-CHEMBL1978014	Q13627	11.7
-CHEMBL1978014	Q13882	11.7
-CHEMBL1978014	Q13976	12
-CHEMBL1978014	Q14012	11.4
-CHEMBL1978014	Q14289	11.9
-CHEMBL1978014	Q14680	11.9
-CHEMBL1978014	Q15303	11.5
-CHEMBL1978014	Q16288	12
-CHEMBL1978014	Q16513	11.2
-CHEMBL1978014	Q16620	11.4
-CHEMBL1978014	Q16644	11.1
-CHEMBL1978014	Q7KZI7	11.2
-CHEMBL1978014	Q96GD4	11.3
-CHEMBL1978014	Q96KB5	11.1
-CHEMBL1978014	Q96SB4	11.2
-CHEMBL1978014	Q9H2G2	11.1
-CHEMBL1978014	Q9H2X6	11.6
-CHEMBL1978014	Q9H4B4	11.2
-CHEMBL1978014	Q9HAZ1	12.7
-CHEMBL1978014	Q9HBH9	11.1
-CHEMBL1978014	Q9HCP0	12.6
-CHEMBL1978014	Q9NWZ3	11.1
-CHEMBL1978014	Q9NYL2	11.2
-CHEMBL1978014	Q9P1W9	11.9
-CHEMBL1978014	Q9UM73	12
-CHEMBL1978014	Q9Y6M4	12.3
-CHEMBL1978099	O00311	12
-CHEMBL1978099	O00444	13.3
-CHEMBL1978099	O14757	11.2
-CHEMBL1978099	O14965	13.9
-CHEMBL1978099	O15075	11.1
-CHEMBL1978099	O15264	11.2
-CHEMBL1978099	O15530	12.2
-CHEMBL1978099	O43293	12.8
-CHEMBL1978099	O60674	13.8001
-CHEMBL1978099	O75116	11.2
-CHEMBL1978099	O75582	11.8
-CHEMBL1978099	O95819	12
-CHEMBL1978099	O96013	11.4
-CHEMBL1978099	O96017	12.7
-CHEMBL1978099	P00519	12.3
-CHEMBL1978099	P00533	12.3
-CHEMBL1978099	P04626	12
-CHEMBL1978099	P04629	12.5
-CHEMBL1978099	P06213	12.4
-CHEMBL1978099	P06239	11.8
-CHEMBL1978099	P06241	12.6
-CHEMBL1978099	P06493	12.4
-CHEMBL1978099	P07333	12.7
-CHEMBL1978099	P07948	12.6
-CHEMBL1978099	P07949	13.2
-CHEMBL1978099	P08069	11.8
-CHEMBL1978099	P08581	11.6
-CHEMBL1978099	P08922	12.9
-CHEMBL1978099	P10721	12
-CHEMBL1978099	P11309	11.1
-CHEMBL1978099	P11362	12.7
-CHEMBL1978099	P12931	12.3
-CHEMBL1978099	P15735	11.8
-CHEMBL1978099	P17612	11.3
-CHEMBL1978099	P17948	13.5
-CHEMBL1978099	P22607	12.7
-CHEMBL1978099	P23443	11.5
-CHEMBL1978099	P24941	13.1
-CHEMBL1978099	P27448	12.1
-CHEMBL1978099	P28482	11.2
-CHEMBL1978099	P29317	11.6
-CHEMBL1978099	P29597	13.3
-CHEMBL1978099	P30530	13.3
-CHEMBL1978099	P31749	11.2
-CHEMBL1978099	P31751	11.2
-CHEMBL1978099	P35968	13.2
-CHEMBL1978099	P36888	13.9
-CHEMBL1978099	P41743	11.4
-CHEMBL1978099	P43405	12.3
-CHEMBL1978099	P45983	12.6
-CHEMBL1978099	P45984	13.1
-CHEMBL1978099	P48729	11.3
-CHEMBL1978099	P48730	11.2
-CHEMBL1978099	P49137	11.2
-CHEMBL1978099	P49760	11.8
-CHEMBL1978099	P49841	12.2
-CHEMBL1978099	P51617	12.5
-CHEMBL1978099	P51812	12
-CHEMBL1978099	P51955	11.1
-CHEMBL1978099	P52333	12.6
-CHEMBL1978099	P53778	11.6
-CHEMBL1978099	P68400	11.7
-CHEMBL1978099	P78368	11.5
-CHEMBL1978099	Q00535	12.8
-CHEMBL1978099	Q05397	11.9
-CHEMBL1978099	Q06187	12
-CHEMBL1978099	Q08881	12.8
-CHEMBL1978099	Q13131	11.9
-CHEMBL1978099	Q13153	11.1
-CHEMBL1978099	Q13188	11.5
-CHEMBL1978099	Q13464	11.1
-CHEMBL1978099	Q13554	11.2
-CHEMBL1978099	Q13555	12.2
-CHEMBL1978099	Q13557	11.9
-CHEMBL1978099	Q13627	11.5
-CHEMBL1978099	Q13976	11.8
-CHEMBL1978099	Q14012	11.8
-CHEMBL1978099	Q14289	12.8
-CHEMBL1978099	Q14680	11.9
-CHEMBL1978099	Q15303	12.3
-CHEMBL1978099	Q16288	12
-CHEMBL1978099	Q16513	11.9
-CHEMBL1978099	Q16620	12.2
-CHEMBL1978099	Q16644	11.1
-CHEMBL1978099	Q7KZI7	11.7
-CHEMBL1978099	Q96GD4	13.2
-CHEMBL1978099	Q96SB4	11.2
-CHEMBL1978099	Q9H2G2	12.6
-CHEMBL1978099	Q9H2X6	12
-CHEMBL1978099	Q9HAZ1	12.6
-CHEMBL1978099	Q9HBH9	12.1
-CHEMBL1978099	Q9HCP0	11.3
-CHEMBL1978099	Q9NWZ3	11.7
-CHEMBL1978099	Q9NYL2	11.2
-CHEMBL1978099	Q9P1W9	11.9
-CHEMBL1978099	Q9UM73	12.7
-CHEMBL1978099	Q9Y6M4	11.3
-CHEMBL1978200	O00311	12
-CHEMBL1978200	O00444	11.5
-CHEMBL1978200	O14757	11.2
-CHEMBL1978200	O14965	11.9
-CHEMBL1978200	O15075	11.1
-CHEMBL1978200	O15264	11.2
-CHEMBL1978200	O15530	11.5
-CHEMBL1978200	O43293	12
-CHEMBL1978200	O43781	11.3
-CHEMBL1978200	O60674	11.9
-CHEMBL1978200	O75116	11.2
-CHEMBL1978200	O75582	11.8
-CHEMBL1978200	O95819	12.3
-CHEMBL1978200	O96013	11.4
-CHEMBL1978200	O96017	11.9
-CHEMBL1978200	P00519	12.3
-CHEMBL1978200	P04629	11.7
-CHEMBL1978200	P06213	11.4
-CHEMBL1978200	P06239	11.7
-CHEMBL1978200	P06241	12.2
-CHEMBL1978200	P06493	11.2
-CHEMBL1978200	P07332	11.8
-CHEMBL1978200	P07333	11.7
-CHEMBL1978200	P07948	11.9
-CHEMBL1978200	P07949	12
-CHEMBL1978200	P08581	11.6
-CHEMBL1978200	P08922	11.8
-CHEMBL1978200	P10721	12
-CHEMBL1978200	P11309	11.1
-CHEMBL1978200	P11362	11.4
-CHEMBL1978200	P12931	11.8
-CHEMBL1978200	P15735	11.4
-CHEMBL1978200	P17612	11.2
-CHEMBL1978200	P17948	12.5
-CHEMBL1978200	P22607	11.8
-CHEMBL1978200	P23443	11.3
-CHEMBL1978200	P24941	11.2
-CHEMBL1978200	P27448	11.3
-CHEMBL1978200	P28482	11.2
-CHEMBL1978200	P29317	12.2
-CHEMBL1978200	P29597	11.8
-CHEMBL1978200	P30530	11.8
-CHEMBL1978200	P31749	11.2
-CHEMBL1978200	P31751	11.2
-CHEMBL1978200	P35968	11.2
-CHEMBL1978200	P36888	11.7
-CHEMBL1978200	P41743	11.4
-CHEMBL1978200	P43405	11.9
-CHEMBL1978200	P45983	11.7
-CHEMBL1978200	P45984	13
-CHEMBL1978200	P48729	12.5
-CHEMBL1978200	P48730	13.6
-CHEMBL1978200	P49137	11.2
-CHEMBL1978200	P49760	11.2
-CHEMBL1978200	P49841	12
-CHEMBL1978200	P51617	11.2
-CHEMBL1978200	P51812	11.2
-CHEMBL1978200	P51955	11.1
-CHEMBL1978200	P52333	11.9
-CHEMBL1978200	P53350	11.2
-CHEMBL1978200	P53778	11.3
-CHEMBL1978200	P68400	11.3
-CHEMBL1978200	P78368	11.7
-CHEMBL1978200	Q00535	11.1
-CHEMBL1978200	Q05397	11.9
-CHEMBL1978200	Q06187	12
-CHEMBL1978200	Q08881	11.9
-CHEMBL1978200	Q13131	11.9
-CHEMBL1978200	Q13153	11.1
-CHEMBL1978200	Q13188	11.2
-CHEMBL1978200	Q13464	11.1
-CHEMBL1978200	Q13554	11.2
-CHEMBL1978200	Q13555	11.3
-CHEMBL1978200	Q13557	11.3
-CHEMBL1978200	Q13627	11.3
-CHEMBL1978200	Q13882	11.7
-CHEMBL1978200	Q13976	11.8
-CHEMBL1978200	Q14012	11.5
-CHEMBL1978200	Q14289	11.9
-CHEMBL1978200	Q14680	11.9
-CHEMBL1978200	Q15303	11.5
-CHEMBL1978200	Q16288	12
-CHEMBL1978200	Q16513	11.2
-CHEMBL1978200	Q16620	11.4
-CHEMBL1978200	Q16644	11.1
-CHEMBL1978200	Q7KZI7	11.2
-CHEMBL1978200	Q96GD4	11.3
-CHEMBL1978200	Q96KB5	11.1
-CHEMBL1978200	Q96RG2	11.9
-CHEMBL1978200	Q96SB4	11.2
-CHEMBL1978200	Q9H2G2	11.1
-CHEMBL1978200	Q9H2X6	11.6
-CHEMBL1978200	Q9H4B4	11.2
-CHEMBL1978200	Q9HAZ1	11.3
-CHEMBL1978200	Q9HBH9	11.1
-CHEMBL1978200	Q9HCP0	11.3
-CHEMBL1978200	Q9NWZ3	11.1
-CHEMBL1978200	Q9NYL2	11.2
-CHEMBL1978200	Q9P1W9	11.9
-CHEMBL1978200	Q9UM73	12
-CHEMBL1978200	Q9Y6M4	11.6
-CHEMBL1978448	O00311	13.1
-CHEMBL1978448	O00444	12.7
-CHEMBL1978448	O14757	11.3
-CHEMBL1978448	O14965	12.2
-CHEMBL1978448	O15075	11.1
-CHEMBL1978448	O15264	12.7
-CHEMBL1978448	O15530	13.2
-CHEMBL1978448	O43293	11.6
-CHEMBL1978448	O43781	12.9
-CHEMBL1978448	O60674	11.9
-CHEMBL1978448	O75116	11.2
-CHEMBL1978448	O95819	11.7
-CHEMBL1978448	O96013	11.6
-CHEMBL1978448	O96017	11.9
-CHEMBL1978448	P00519	11.9
-CHEMBL1978448	P00533	12.4
-CHEMBL1978448	P04626	13.6
-CHEMBL1978448	P04629	11.9
-CHEMBL1978448	P06213	11.4
-CHEMBL1978448	P06239	11.5
-CHEMBL1978448	P06241	11.6
-CHEMBL1978448	P06493	11.2
-CHEMBL1978448	P07332	12.9
-CHEMBL1978448	P07333	11.9
-CHEMBL1978448	P07949	11.9
-CHEMBL1978448	P08069	12
-CHEMBL1978448	P08581	11.7
-CHEMBL1978448	P08922	13.4
-CHEMBL1978448	P10721	12.7
-CHEMBL1978448	P11309	11.4
-CHEMBL1978448	P11362	11.5
-CHEMBL1978448	P12931	12
-CHEMBL1978448	P15735	11.8
-CHEMBL1978448	P16234	11.7
-CHEMBL1978448	P17612	11.5
-CHEMBL1978448	P17948	11.8
-CHEMBL1978448	P22607	11.8
-CHEMBL1978448	P23443	11.3
-CHEMBL1978448	P24941	11.2
-CHEMBL1978448	P27448	11.3
-CHEMBL1978448	P28482	11.2
-CHEMBL1978448	P29317	11.6
-CHEMBL1978448	P29597	11.8
-CHEMBL1978448	P31749	13.6
-CHEMBL1978448	P31751	13.2
-CHEMBL1978448	P34947	11.5
-CHEMBL1978448	P35968	11.4
-CHEMBL1978448	P36507	11.5
-CHEMBL1978448	P36888	11.7
-CHEMBL1978448	P41743	11.4
-CHEMBL1978448	P43405	12.6
-CHEMBL1978448	P45983	11.6
-CHEMBL1978448	P45984	11.5
-CHEMBL1978448	P48729	11.4
-CHEMBL1978448	P48730	11.2
-CHEMBL1978448	P49137	13.2
-CHEMBL1978448	P49336	11.5
-CHEMBL1978448	P49760	11.3
-CHEMBL1978448	P49841	11.8
-CHEMBL1978448	P50613	11.5
-CHEMBL1978448	P50750	11.9
-CHEMBL1978448	P51617	12.9
-CHEMBL1978448	P51812	11.8
-CHEMBL1978448	P51955	11.9
-CHEMBL1978448	P52333	11.7
-CHEMBL1978448	P53350	14.1
-CHEMBL1978448	P53667	11.6
-CHEMBL1978448	P53778	12.6
-CHEMBL1978448	P68400	13.9
-CHEMBL1978448	P78368	11.2
-CHEMBL1978448	Q00535	11.3
-CHEMBL1978448	Q02750	11.6
-CHEMBL1978448	Q04759	11.7
-CHEMBL1978448	Q04771	11.5
-CHEMBL1978448	Q04912	11.5
-CHEMBL1978448	Q05397	11.3
-CHEMBL1978448	Q06187	11.6
-CHEMBL1978448	Q07912	11.5
-CHEMBL1978448	Q08881	11.9
-CHEMBL1978448	Q13131	11.9
-CHEMBL1978448	Q13153	11.6
-CHEMBL1978448	Q13188	11.2
-CHEMBL1978448	Q13464	11.3
-CHEMBL1978448	Q13554	11.9
-CHEMBL1978448	Q13555	12.7
-CHEMBL1978448	Q13557	12.7
-CHEMBL1978448	Q13627	11.5
-CHEMBL1978448	Q13882	11.8
-CHEMBL1978448	Q13976	12.7
-CHEMBL1978448	Q14012	11.4
-CHEMBL1978448	Q14680	12.8
-CHEMBL1978448	Q15303	11.5
-CHEMBL1978448	Q16288	11.8
-CHEMBL1978448	Q16513	11.2
-CHEMBL1978448	Q16539	11.5
-CHEMBL1978448	Q16620	11.5
-CHEMBL1978448	Q16644	13.4
-CHEMBL1978448	Q8IU85	11.7
-CHEMBL1978448	Q96GD4	12
-CHEMBL1978448	Q96KB5	11.8
-CHEMBL1978448	Q96SB4	12.8
-CHEMBL1978448	Q9H2G2	11.1
-CHEMBL1978448	Q9H2X6	13.3
-CHEMBL1978448	Q9H4B4	13.9
-CHEMBL1978448	Q9HAZ1	11.3
-CHEMBL1978448	Q9HBH9	12.2
-CHEMBL1978448	Q9HCP0	12.3
-CHEMBL1978448	Q9NWZ3	11.1
-CHEMBL1978448	Q9NYL2	12.7
-CHEMBL1978448	Q9P1W9	11.9
-CHEMBL1978448	Q9UHD2	11.6
-CHEMBL1978448	Q9UM73	11.6
-CHEMBL1978448	Q9UQM7	11.5
-CHEMBL1978448	Q9Y6M4	12.9
-CHEMBL1979057	O00311	12
-CHEMBL1979057	O00444	13.5
-CHEMBL1979057	O14757	11.2
-CHEMBL1979057	O14965	13.5
-CHEMBL1979057	O15075	11.1
-CHEMBL1979057	O15264	11.2
-CHEMBL1979057	O15530	11.5
-CHEMBL1979057	O43293	12
-CHEMBL1979057	O43781	11.3
-CHEMBL1979057	O60674	11.9
-CHEMBL1979057	O75116	12.9
-CHEMBL1979057	O75582	11.8
-CHEMBL1979057	O95819	12.2
-CHEMBL1979057	O96013	11.4
-CHEMBL1979057	O96017	12.6
-CHEMBL1979057	P00519	12.3
-CHEMBL1979057	P00533	11.8
-CHEMBL1979057	P04626	11.9
-CHEMBL1979057	P04629	11.7
-CHEMBL1979057	P06213	11.4
-CHEMBL1979057	P06239	11.7
-CHEMBL1979057	P06241	12.2
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-CHEMBL1979057	P07332	11.8
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-CHEMBL1979057	P07948	11.9
-CHEMBL1979057	P07949	12
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-CHEMBL1979057	P10721	12
-CHEMBL1979057	P11309	11.5
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-CHEMBL1979057	P45983	11.6
-CHEMBL1979057	P45984	11.5
-CHEMBL1979057	P48729	11.3
-CHEMBL1979057	P48730	11.3
-CHEMBL1979057	P49137	11.2
-CHEMBL1979057	P49760	11.2
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-CHEMBL1979057	P53778	11.3
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-CHEMBL1979057	Q00535	11.1
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-CHEMBL1979057	Q06187	12
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-CHEMBL1979057	Q13188	11.9
-CHEMBL1979057	Q13464	12.8
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-CHEMBL1979057	Q13627	11.7
-CHEMBL1979057	Q13976	11.8
-CHEMBL1979057	Q14012	11.4
-CHEMBL1979057	Q14289	11.9
-CHEMBL1979057	Q14680	12.7
-CHEMBL1979057	Q15303	11.5
-CHEMBL1979057	Q16288	12.2
-CHEMBL1979057	Q16513	11.2
-CHEMBL1979057	Q16620	11.4
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-CHEMBL1979057	Q7KZI7	11.6
-CHEMBL1979057	Q96GD4	13.6
-CHEMBL1979057	Q96KB5	11.1
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-CHEMBL1979057	Q9H2G2	12.1
-CHEMBL1979057	Q9H2X6	11.7
-CHEMBL1979057	Q9H4B4	11.3
-CHEMBL1979057	Q9HAZ1	11.8
-CHEMBL1979057	Q9HBH9	11.7
-CHEMBL1979057	Q9HCP0	11.4
-CHEMBL1979057	Q9NYL2	11.2
-CHEMBL1979057	Q9P1W9	11.9
-CHEMBL1979057	Q9Y6M4	11.3
-CHEMBL1979093	O00311	12
-CHEMBL1979093	O00444	11.5
-CHEMBL1979093	O14757	11.2
-CHEMBL1979093	O14965	13.1
-CHEMBL1979093	O15075	11.1
-CHEMBL1979093	O15264	11.2
-CHEMBL1979093	O15530	11.9
-CHEMBL1979093	O43293	12
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-CHEMBL1979093	O75116	12.7
-CHEMBL1979093	O75582	12.7
-CHEMBL1979093	O95819	11.6
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-CHEMBL1979093	P00519	12.3
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-CHEMBL1979093	P06213	11.4
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-CHEMBL1979093	P06493	11.2
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-CHEMBL1979093	P08069	11.8
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-CHEMBL1979093	P10721	12.4
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-CHEMBL1979093	P17948	14
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-CHEMBL1979093	P24941	11.2
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-CHEMBL1979093	P30530	13.4
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-CHEMBL1979093	P36888	13.5
-CHEMBL1979093	P41743	11.4
-CHEMBL1979093	P43405	11.9
-CHEMBL1979093	P45983	11.6
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-CHEMBL1979093	P48729	11.3
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-CHEMBL1979093	P49760	11.9
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-CHEMBL1979093	P53778	11.3
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-CHEMBL1979093	Q00535	11.1
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-CHEMBL1979093	Q06187	12
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-CHEMBL1979093	Q13464	12.6
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-CHEMBL1979093	Q13627	11.3
-CHEMBL1979093	Q13882	11.7
-CHEMBL1979093	Q13976	11.8
-CHEMBL1979093	Q14012	11.4
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-CHEMBL1979093	Q14680	11.9
-CHEMBL1979093	Q15303	11.5
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-CHEMBL1979093	Q7KZI7	11.8
-CHEMBL1979093	Q96GD4	14.5001
-CHEMBL1979093	Q96KB5	11.1
-CHEMBL1979093	Q96SB4	11.4
-CHEMBL1979093	Q9H2G2	11.7
-CHEMBL1979093	Q9H2X6	12.6
-CHEMBL1979093	Q9H4B4	11.2
-CHEMBL1979093	Q9HAZ1	11.5
-CHEMBL1979093	Q9HBH9	12.4
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-CHEMBL1979093	Q9NYL2	11.2
-CHEMBL1979093	Q9P1W9	11.9
-CHEMBL1979093	Q9Y6M4	11.3
-CHEMBL1979176	O00311	12
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-CHEMBL1979176	O75116	11.2
-CHEMBL1979176	O75582	11.8
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-CHEMBL1979176	P00519	12.3
-CHEMBL1979176	P00533	11.8
-CHEMBL1979176	P04626	11.9
-CHEMBL1979176	P04629	11.7
-CHEMBL1979176	P06213	11.4
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-CHEMBL1979577	O14965	13.4
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-CHEMBL1979577	O15111	11.5
-CHEMBL1979577	O15264	11.8
-CHEMBL1979577	O15530	12
-CHEMBL1979577	O43293	12.2
-CHEMBL1979577	O43781	11.8
-CHEMBL1979577	O60674	11.9
-CHEMBL1979577	O75116	13.7
-CHEMBL1979577	O75582	13.5
-CHEMBL1979577	O95819	12.4
-CHEMBL1979577	O96013	11.4
-CHEMBL1979577	O96017	11.9
-CHEMBL1979577	P00519	12.6
-CHEMBL1979577	P00533	11.8
-CHEMBL1979577	P04626	11.9
-CHEMBL1979577	P04629	12.8
-CHEMBL1979577	P06213	11.7
-CHEMBL1979577	P06239	12.6
-CHEMBL1979577	P06241	12.5
-CHEMBL1979577	P06493	11.2
-CHEMBL1979577	P07333	14.2002
-CHEMBL1979577	P07948	12.8
-CHEMBL1979577	P08069	12.1
-CHEMBL1979577	P08581	12.5
-CHEMBL1979577	P10721	13.5
-CHEMBL1979577	P11309	11.6
-CHEMBL1979577	P11362	13.3
-CHEMBL1979577	P12931	12.5
-CHEMBL1979577	P15735	11.6
-CHEMBL1979577	P16234	11.1
-CHEMBL1979577	P17612	11.2
-CHEMBL1979577	P17948	15.1
-CHEMBL1979577	P22607	12.4
-CHEMBL1979577	P23443	14.2002
-CHEMBL1979577	P24941	11.2
-CHEMBL1979577	P27448	12.4
-CHEMBL1979577	P28482	11.2
-CHEMBL1979577	P29317	12.9
-CHEMBL1979577	P29597	11.8
-CHEMBL1979577	P30530	14.2002
-CHEMBL1979577	P31749	11.2
-CHEMBL1979577	P31751	11.2
-CHEMBL1979577	P35968	14.1
-CHEMBL1979577	P36888	14.6003
-CHEMBL1979577	P45983	11.6
-CHEMBL1979577	P45984	12
-CHEMBL1979577	P48729	11.3
-CHEMBL1979577	P48730	11.2
-CHEMBL1979577	P49137	11.2
-CHEMBL1979577	P49760	12.5
-CHEMBL1979577	P49841	12
-CHEMBL1979577	P51617	11.2
-CHEMBL1979577	P51812	12.7
-CHEMBL1979577	P51955	12.4
-CHEMBL1979577	P52333	11.9
-CHEMBL1979577	P53350	11.2
-CHEMBL1979577	P53667	11.9
-CHEMBL1979577	P53778	11.3
-CHEMBL1979577	P68400	11.3
-CHEMBL1979577	P78368	11.3
-CHEMBL1979577	Q00535	11.1
-CHEMBL1979577	Q05397	12
-CHEMBL1979577	Q08881	12.4
-CHEMBL1979577	Q13131	11.3
-CHEMBL1979577	Q13153	11.3
-CHEMBL1979577	Q13188	11.5
-CHEMBL1979577	Q13464	12.9
-CHEMBL1979577	Q13554	11.7
-CHEMBL1979577	Q13555	11.9
-CHEMBL1979577	Q13557	11.9
-CHEMBL1979577	Q13627	11.3
-CHEMBL1979577	Q13976	11.8
-CHEMBL1979577	Q14012	12
-CHEMBL1979577	Q14289	11.9
-CHEMBL1979577	Q14680	13
-CHEMBL1979577	Q15303	11.5
-CHEMBL1979577	Q16513	11.4
-CHEMBL1979577	Q16620	12.9
-CHEMBL1979577	Q16644	11.1
-CHEMBL1979577	Q7KZI7	12.5
-CHEMBL1979577	Q96GD4	14.6003
-CHEMBL1979577	Q96KB5	11.1
-CHEMBL1979577	Q96RG2	12.5
-CHEMBL1979577	Q96SB4	11.2
-CHEMBL1979577	Q9H2G2	12.8
-CHEMBL1979577	Q9H2X6	12.2
-CHEMBL1979577	Q9H4B4	11.2
-CHEMBL1979577	Q9HAZ1	11.4
-CHEMBL1979577	Q9HBH9	12.2
-CHEMBL1979577	Q9HCP0	11.8
-CHEMBL1979577	Q9NWZ3	11.1
-CHEMBL1979577	Q9NYL2	11.9
-CHEMBL1979577	Q9P1W9	11.9
-CHEMBL1979883	O00311	12
-CHEMBL1979883	O00444	13.4
-CHEMBL1979883	O14757	11.2
-CHEMBL1979883	O14920	11.6
-CHEMBL1979883	O14965	13.6
-CHEMBL1979883	O15075	11.1
-CHEMBL1979883	O15111	11.5
-CHEMBL1979883	O15264	11.9
-CHEMBL1979883	O15530	11.8
-CHEMBL1979883	O43293	12
-CHEMBL1979883	O43781	11.8
-CHEMBL1979883	O60674	12.1
-CHEMBL1979883	O75116	13.3
-CHEMBL1979883	O75582	14.4002
-CHEMBL1979883	O95819	12.3
-CHEMBL1979883	O96013	11.4
-CHEMBL1979883	O96017	11.4
-CHEMBL1979883	P00519	12.9
-CHEMBL1979883	P00533	11.8
-CHEMBL1979883	P04626	11.9
-CHEMBL1979883	P04629	12
-CHEMBL1979883	P06213	11.9
-CHEMBL1979883	P06239	12.9
-CHEMBL1979883	P06241	12.8
-CHEMBL1979883	P06493	11.2
-CHEMBL1979883	P07332	11.8
-CHEMBL1979883	P07333	14
-CHEMBL1979883	P07948	13.3
-CHEMBL1979883	P07949	14.1
-CHEMBL1979883	P08069	12
-CHEMBL1979883	P08581	12.3
-CHEMBL1979883	P08922	12.1
-CHEMBL1979883	P10721	13.7
-CHEMBL1979883	P11309	11.6
-CHEMBL1979883	P11362	13.1
-CHEMBL1979883	P12931	12.5
-CHEMBL1979883	P15735	11.4
-CHEMBL1979883	P17612	11.2
-CHEMBL1979883	P17948	15.2002
-CHEMBL1979883	P22607	12.6
-CHEMBL1979883	P23443	13.5
-CHEMBL1979883	P24941	11.4
-CHEMBL1979883	P27448	12.1
-CHEMBL1979883	P28482	11.2
-CHEMBL1979883	P29317	13.1
-CHEMBL1979883	P29597	11.9
-CHEMBL1979883	P30530	14.4002
-CHEMBL1979883	P31749	11.2
-CHEMBL1979883	P31751	11.2
-CHEMBL1979883	P35968	14.2972
-CHEMBL1979883	P36888	14.4002
-CHEMBL1979883	P41743	11.7
-CHEMBL1979883	P43405	11.9
-CHEMBL1979883	P45983	11.6
-CHEMBL1979883	P45984	12.2
-CHEMBL1979883	P48729	11.3
-CHEMBL1979883	P48730	11.3
-CHEMBL1979883	P49137	11.2
-CHEMBL1979883	P49760	11.6
-CHEMBL1979883	P49841	11.7
-CHEMBL1979883	P51617	11.2
-CHEMBL1979883	P51812	12.5
-CHEMBL1979883	P51955	12.5
-CHEMBL1979883	P52333	12
-CHEMBL1979883	P53350	11.2
-CHEMBL1979883	P53667	11.8
-CHEMBL1979883	P53778	11.3
-CHEMBL1979883	P68400	11.3
-CHEMBL1979883	P78368	11.5
-CHEMBL1979883	Q00535	11.1
-CHEMBL1979883	Q05397	12.7
-CHEMBL1979883	Q06187	12.5
-CHEMBL1979883	Q08881	12.6
-CHEMBL1979883	Q13131	11.3
-CHEMBL1979883	Q13153	11.1
-CHEMBL1979883	Q13188	12.1
-CHEMBL1979883	Q13464	12.8
-CHEMBL1979883	Q13554	11.3
-CHEMBL1979883	Q13555	12
-CHEMBL1979883	Q13557	11.7
-CHEMBL1979883	Q13627	11.3
-CHEMBL1979883	Q13882	11.7
-CHEMBL1979883	Q13976	11.8
-CHEMBL1979883	Q14012	11.9
-CHEMBL1979883	Q14289	11.9
-CHEMBL1979883	Q14680	12.1
-CHEMBL1979883	Q15303	11.7
-CHEMBL1979883	Q16288	13.8001
-CHEMBL1979883	Q16513	11.2
-CHEMBL1979883	Q16620	13
-CHEMBL1979883	Q16644	11.1
-CHEMBL1979883	Q7KZI7	12.2
-CHEMBL1979883	Q96GD4	14.0586
-CHEMBL1979883	Q96KB5	11.1
-CHEMBL1979883	Q96SB4	11.8
-CHEMBL1979883	Q9H2G2	13
-CHEMBL1979883	Q9H2X6	12.1
-CHEMBL1979883	Q9H4B4	11.2
-CHEMBL1979883	Q9HAZ1	11.5
-CHEMBL1979883	Q9HBH9	12.5
-CHEMBL1979883	Q9HCP0	11.7
-CHEMBL1979883	Q9NWZ3	11.1
-CHEMBL1979883	Q9NYL2	11.7
-CHEMBL1979883	Q9P1W9	11.9
-CHEMBL1979883	Q9UM73	13.1
-CHEMBL1979883	Q9Y6M4	11.4
-CHEMBL1979933	O00311	15.5001
-CHEMBL1979933	O43293	12.6
-CHEMBL1979933	O75116	11.4
-CHEMBL1979933	O95819	11.4
-CHEMBL1979933	O96013	11.4
-CHEMBL1979933	P11309	12.9
-CHEMBL1979933	P17612	11.5
-CHEMBL1979933	P24941	12.3
-CHEMBL1979933	P36888	12.9
-CHEMBL1979933	P43405	11.9
-CHEMBL1979933	P48729	11.9
-CHEMBL1979933	P49336	11.5
-CHEMBL1979933	P49760	11.5
-CHEMBL1979933	P49841	13.4
-CHEMBL1979933	P50613	11.9
-CHEMBL1979933	P50750	12.9
-CHEMBL1979933	P52333	11.9
-CHEMBL1979933	Q00535	12.3
-CHEMBL1979933	Q13188	11.6
-CHEMBL1979933	Q13464	13.4
-CHEMBL1979933	Q13557	11.6
-CHEMBL1979933	Q13627	12.2
-CHEMBL1979933	Q14680	12.2
-CHEMBL1979933	Q16513	11.5
-CHEMBL1979933	Q9H2X6	13.5
-CHEMBL1979933	Q9HAZ1	12.4
-CHEMBL1979970	O00311	12
-CHEMBL1979970	O00444	11.5
-CHEMBL1979970	O14757	11.2
-CHEMBL1979970	O14920	11.6
-CHEMBL1979970	O14965	11.7
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-CHEMBL1979970	O15111	11.5
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-CHEMBL1979970	O15530	11.5
-CHEMBL1979970	O43293	12
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-CHEMBL1979970	O60674	11.9
-CHEMBL1979970	O75116	11.2
-CHEMBL1979970	O75582	11.8
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-CHEMBL1979970	O96013	11.4
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-CHEMBL1979970	P00533	11.8
-CHEMBL1979970	P04626	11.9
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-CHEMBL1979970	P06213	11.4
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-CHEMBL1979970	P06241	12.2
-CHEMBL1979970	P07333	11.7
-CHEMBL1979970	P07948	11.9
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-CHEMBL1979970	P17948	12.5
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-CHEMBL1979970	P24941	13.7
-CHEMBL1979970	P27448	11.3
-CHEMBL1979970	P28482	11.3
-CHEMBL1979970	P29317	11.6
-CHEMBL1979970	P29597	11.8
-CHEMBL1979970	P30530	11.8
-CHEMBL1979970	P31749	11.2
-CHEMBL1979970	P31751	11.2
-CHEMBL1979970	P35968	11.2
-CHEMBL1979970	P36888	11.7
-CHEMBL1979970	P45983	11.9
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-CHEMBL1979970	P49137	11.2
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-CHEMBL1979970	P49760	12.7
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-CHEMBL1979970	P52333	11.9
-CHEMBL1979970	P53350	11.2
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-CHEMBL1979970	P53778	11.3
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-CHEMBL1979970	Q00535	13.3
-CHEMBL1979970	Q05397	11.9
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-CHEMBL1979970	Q13188	11.2
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-CHEMBL1979970	Q13627	13.7
-CHEMBL1979970	Q13882	11.7
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-CHEMBL1979970	Q15303	11.5
-CHEMBL1979970	Q16513	11.2
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-CHEMBL1979970	Q7KZI7	11.2
-CHEMBL1979970	Q96GD4	11.3
-CHEMBL1979970	Q96KB5	11.1
-CHEMBL1979970	Q96RG2	11.9
-CHEMBL1979970	Q96SB4	11.2
-CHEMBL1979970	Q9H2G2	11.4
-CHEMBL1979970	Q9H2X6	11.8
-CHEMBL1979970	Q9H4B4	11.2
-CHEMBL1979970	Q9HAZ1	12.9
-CHEMBL1979970	Q9HBH9	11.1
-CHEMBL1979970	Q9HCP0	11.3
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-CHEMBL1979970	Q9NYL2	11.2
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-CHEMBL1979970	Q9UM73	12
-CHEMBL1980142	O00311	12
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-CHEMBL1980142	O43293	12
-CHEMBL1980142	O60674	11.9
-CHEMBL1980142	O75116	11.2
-CHEMBL1980142	O75582	11.8
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-CHEMBL1980142	P00519	12.3
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-CHEMBL1980142	P06213	11.4
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-CHEMBL1980142	P06493	11.2
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-CHEMBL1980142	P07948	11.9
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-CHEMBL1980142	P08581	11.6
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-CHEMBL1980142	P12931	11.8
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-CHEMBL1980142	P17612	11.2
-CHEMBL1980142	P17948	12.5
-CHEMBL1980142	P22607	11.8
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-CHEMBL1980142	P43405	11.9
-CHEMBL1980142	P45983	11.6
-CHEMBL1980142	P45984	11.5
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-CHEMBL1980142	P49137	11.2
-CHEMBL1980142	P49760	11.2
-CHEMBL1980142	P49841	14.3
-CHEMBL1980142	P51617	11.2
-CHEMBL1980142	P51812	11.2
-CHEMBL1980142	P51955	11.1
-CHEMBL1980142	P52333	11.9
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-CHEMBL1980142	Q06187	12
-CHEMBL1980142	Q08881	11.9
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-CHEMBL1980142	Q13188	11.2
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-CHEMBL1980142	Q13882	11.7
-CHEMBL1980142	Q13976	12
-CHEMBL1980142	Q14012	11.4
-CHEMBL1980142	Q14680	11.9
-CHEMBL1980142	Q15303	11.5
-CHEMBL1980142	Q16288	12
-CHEMBL1980142	Q16513	11.2
-CHEMBL1980142	Q16620	11.4
-CHEMBL1980142	Q16644	11.1
-CHEMBL1980142	Q96GD4	11.3
-CHEMBL1980142	Q96KB5	11.1
-CHEMBL1980142	Q96SB4	11.5
-CHEMBL1980142	Q9H2G2	11.1
-CHEMBL1980142	Q9H2X6	11.6
-CHEMBL1980142	Q9H4B4	11.2
-CHEMBL1980142	Q9HAZ1	11.1
-CHEMBL1980142	Q9HBH9	11.1
-CHEMBL1980142	Q9HCP0	11.3
-CHEMBL1980142	Q9NWZ3	11.1
-CHEMBL1980142	Q9NYL2	11.2
-CHEMBL1980142	Q9P1W9	11.9
-CHEMBL1980142	Q9UM73	12
-CHEMBL1980142	Q9Y6M4	11.3
-CHEMBL1980144	O00311	12
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-CHEMBL1980144	O14757	11.2
-CHEMBL1980144	O14965	14.3
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-CHEMBL1980144	O15264	11.2
-CHEMBL1980144	O15530	12.7
-CHEMBL1980144	O43293	12
-CHEMBL1980144	O43781	11.3
-CHEMBL1980144	O60674	11.9
-CHEMBL1980144	O75116	11.2
-CHEMBL1980144	O75582	11.8
-CHEMBL1980144	O95819	13.1
-CHEMBL1980144	O96013	11.4
-CHEMBL1980144	O96017	14.6003
-CHEMBL1980144	P00519	12.3
-CHEMBL1980144	P00533	11.8
-CHEMBL1980144	P04626	11.9
-CHEMBL1980144	P04629	11.7
-CHEMBL1980144	P06213	11.4
-CHEMBL1980144	P06239	12.3
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-CHEMBL1980144	P06493	12.5
-CHEMBL1980144	P07332	11.8
-CHEMBL1980144	P07333	11.7
-CHEMBL1980144	P07948	11.9
-CHEMBL1980144	P08069	11.8
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-CHEMBL1980144	P08922	11.8
-CHEMBL1980144	P10721	12
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-CHEMBL1980144	P12931	11.8
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-CHEMBL1980144	P17948	12.5
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-CHEMBL1980144	P43405	11.9
-CHEMBL1980144	P45983	11.6
-CHEMBL1980144	P45984	11.5
-CHEMBL1980144	P48729	11.3
-CHEMBL1980144	P48730	11.2
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-CHEMBL1980144	P52333	11.9
-CHEMBL1980144	P53350	11.3
-CHEMBL1980144	P53667	11.2
-CHEMBL1980144	P53778	11.3
-CHEMBL1980144	P68400	11.3
-CHEMBL1980144	P78368	11.2
-CHEMBL1980144	Q00535	11.1
-CHEMBL1980144	Q05397	11.9
-CHEMBL1980144	Q06187	12
-CHEMBL1980144	Q08881	11.9
-CHEMBL1980144	Q13131	12.7
-CHEMBL1980144	Q13153	11.1
-CHEMBL1980144	Q13188	12.5
-CHEMBL1980144	Q13464	11.4
-CHEMBL1980144	Q13554	11.2
-CHEMBL1980144	Q13555	11.3
-CHEMBL1980144	Q13557	11.3
-CHEMBL1980144	Q13627	11.3
-CHEMBL1980144	Q13882	11.7
-CHEMBL1980144	Q13976	12.4
-CHEMBL1980144	Q14012	11.4
-CHEMBL1980144	Q14289	11.9
-CHEMBL1980144	Q14680	11.9
-CHEMBL1980144	Q15303	11.5
-CHEMBL1980144	Q16288	12
-CHEMBL1980144	Q16513	11.2
-CHEMBL1980144	Q16620	11.4
-CHEMBL1980144	Q16644	11.1
-CHEMBL1980144	Q7KZI7	11.3
-CHEMBL1980144	Q96KB5	11.1
-CHEMBL1980144	Q96SB4	11.5
-CHEMBL1980144	Q9H2G2	12.8
-CHEMBL1980144	Q9H2X6	11.6
-CHEMBL1980144	Q9H4B4	11.2
-CHEMBL1980144	Q9HAZ1	11.6
-CHEMBL1980144	Q9HBH9	12.7
-CHEMBL1980144	Q9HCP0	11.3
-CHEMBL1980144	Q9NWZ3	11.5
-CHEMBL1980144	Q9NYL2	11.2
-CHEMBL1980144	Q9P1W9	11.9
-CHEMBL1980144	Q9UM73	12
-CHEMBL1980144	Q9Y6M4	11.4
-CHEMBL1980163	O00311	12
-CHEMBL1980163	O00444	11.5
-CHEMBL1980163	O14757	11.2
-CHEMBL1980163	O14965	11.9
-CHEMBL1980163	O15075	11.1
-CHEMBL1980163	O15264	11.2
-CHEMBL1980163	O15530	11.5
-CHEMBL1980163	O43293	12
-CHEMBL1980163	O43781	11.3
-CHEMBL1980163	O60674	11.9
-CHEMBL1980163	O75116	11.2
-CHEMBL1980163	O75582	11.8
-CHEMBL1980163	O95819	11.1
-CHEMBL1980163	O96013	11.4
-CHEMBL1980163	O96017	12
-CHEMBL1980163	P00533	13.1
-CHEMBL1980163	P04626	12.6
-CHEMBL1980163	P04629	11.7
-CHEMBL1980163	P06213	11.4
-CHEMBL1980163	P06239	11.7
-CHEMBL1980163	P06493	11.2
-CHEMBL1980163	P07333	11.7
-CHEMBL1980163	P07948	11.9
-CHEMBL1980163	P07949	12
-CHEMBL1980163	P08069	11.8
-CHEMBL1980163	P08581	11.6
-CHEMBL1980163	P08922	12.2
-CHEMBL1980163	P10721	12
-CHEMBL1980163	P11309	11.1
-CHEMBL1980163	P11362	11.4
-CHEMBL1980163	P12931	11.8
-CHEMBL1980163	P15735	11.4
-CHEMBL1980163	P17612	11.2
-CHEMBL1980163	P22607	11.8
-CHEMBL1980163	P23443	11.3
-CHEMBL1980163	P24941	11.2
-CHEMBL1980163	P27448	11.3
-CHEMBL1980163	P28482	11.2
-CHEMBL1980163	P29317	11.6
-CHEMBL1980163	P29597	11.8
-CHEMBL1980163	P30291	11.6
-CHEMBL1980163	P30530	11.8
-CHEMBL1980163	P31749	11.2
-CHEMBL1980163	P31751	11.2
-CHEMBL1980163	P35968	11.2
-CHEMBL1980163	P36888	12.2
-CHEMBL1980163	P41743	11.4
-CHEMBL1980163	P43405	11.9
-CHEMBL1980163	P45983	11.6
-CHEMBL1980163	P45984	11.5
-CHEMBL1980163	P48729	11.3
-CHEMBL1980163	P48730	11.2
-CHEMBL1980163	P49137	11.2
-CHEMBL1980163	P49760	11.2
-CHEMBL1980163	P49841	11.3
-CHEMBL1980163	P51617	11.2
-CHEMBL1980163	P51812	11.2
-CHEMBL1980163	P51955	11.1
-CHEMBL1980163	P52333	11.9
-CHEMBL1980163	P53350	11.2
-CHEMBL1980163	P53667	11.1
-CHEMBL1980163	P53778	11.3
-CHEMBL1980163	P68400	11.3
-CHEMBL1980163	P78368	11.2
-CHEMBL1980163	Q00535	11.1
-CHEMBL1980163	Q05397	11.9
-CHEMBL1980163	Q06187	12
-CHEMBL1980163	Q08881	11.9
-CHEMBL1980163	Q13131	11.9
-CHEMBL1980163	Q13153	11.1
-CHEMBL1980163	Q13188	11.2
-CHEMBL1980163	Q13464	11.1
-CHEMBL1980163	Q13554	11.2
-CHEMBL1980163	Q13555	11.3
-CHEMBL1980163	Q13557	11.3
-CHEMBL1980163	Q13627	11.3
-CHEMBL1980163	Q13882	11.7
-CHEMBL1980163	Q13976	11.8
-CHEMBL1980163	Q14012	11.3
-CHEMBL1980163	Q14289	11.9
-CHEMBL1980163	Q14680	11.9
-CHEMBL1980163	Q15303	12.5
-CHEMBL1980163	Q16513	11.2
-CHEMBL1980163	Q16620	11.4
-CHEMBL1980163	Q16644	11.1
-CHEMBL1980163	Q7KZI7	11.2
-CHEMBL1980163	Q96GD4	12.4
-CHEMBL1980163	Q96KB5	11.1
-CHEMBL1980163	Q96SB4	11.2
-CHEMBL1980163	Q9H2G2	11.1
-CHEMBL1980163	Q9H2X6	11.6
-CHEMBL1980163	Q9H4B4	11.2
-CHEMBL1980163	Q9HAZ1	11.4
-CHEMBL1980163	Q9HBH9	11.5
-CHEMBL1980163	Q9HCP0	11.3
-CHEMBL1980163	Q9NWZ3	11.1
-CHEMBL1980163	Q9NYL2	11.2
-CHEMBL1980163	Q9P1W9	11.9
-CHEMBL1980163	Q9Y6M4	11.3
-CHEMBL1980178	O00311	15.2002
-CHEMBL1980178	O43293	13
-CHEMBL1980178	O75116	13.2
-CHEMBL1980178	O95819	12.9
-CHEMBL1980178	O96013	12.9
-CHEMBL1980178	P11309	13
-CHEMBL1980178	P17612	12.9
-CHEMBL1980178	P24941	12.4
-CHEMBL1980178	P36888	13.4
-CHEMBL1980178	P43405	11.9
-CHEMBL1980178	P48729	11.8
-CHEMBL1980178	P49336	14.6003
-CHEMBL1980178	P49760	13.4
-CHEMBL1980178	P49841	12.2
-CHEMBL1980178	P50613	12.7
-CHEMBL1980178	P50750	13
-CHEMBL1980178	P52333	12
-CHEMBL1980178	Q00535	12.8
-CHEMBL1980178	Q13188	12.6
-CHEMBL1980178	Q13557	12.3
-CHEMBL1980178	Q13627	13.7
-CHEMBL1980178	Q16513	13.5
-CHEMBL1980178	Q9H2X6	13.1
-CHEMBL1980253	O00311	15.6003
-CHEMBL1980253	O43293	12.8
-CHEMBL1980253	O60674	12.6
-CHEMBL1980253	O75116	13.2
-CHEMBL1980253	O95819	13.8001
-CHEMBL1980253	O96013	13
-CHEMBL1980253	P11309	12.3
-CHEMBL1980253	P17612	12.9
-CHEMBL1980253	P24941	13.3
-CHEMBL1980253	P36888	13.6
-CHEMBL1980253	P43405	11.9
-CHEMBL1980253	P48729	12.5
-CHEMBL1980253	P49760	13.9
-CHEMBL1980253	P49841	12.7
-CHEMBL1980253	P50613	12.7
-CHEMBL1980253	P50750	13.7
-CHEMBL1980253	P51812	11.7
-CHEMBL1980253	P52333	13.1
-CHEMBL1980253	Q00535	13.3
-CHEMBL1980253	Q13188	13
-CHEMBL1980253	Q13557	12.5
-CHEMBL1980253	Q13627	14
-CHEMBL1980253	Q14680	13.8001
-CHEMBL1980253	Q16513	13.2
-CHEMBL1980253	Q9H2X6	13
-CHEMBL1980297	O00311	12
-CHEMBL1980297	O00444	14.1
-CHEMBL1980297	O14757	11.6
-CHEMBL1980297	O14965	14.468
-CHEMBL1980297	O15075	11.1
-CHEMBL1980297	O15264	11.4
-CHEMBL1980297	O15530	12.2
-CHEMBL1980297	O43293	11.4
-CHEMBL1980297	O60674	11.5613
-CHEMBL1980297	O75116	13.6
-CHEMBL1980297	O75582	12.1
-CHEMBL1980297	O95819	13.4
-CHEMBL1980297	O96013	11.4
-CHEMBL1980297	O96017	13.2
-CHEMBL1980297	P00519	14.3511
-CHEMBL1980297	P00533	12.4
-CHEMBL1980297	P04626	12.4
-CHEMBL1980297	P04629	13.3
-CHEMBL1980297	P06213	13.1
-CHEMBL1980297	P06239	14.7842
-CHEMBL1980297	P06241	13.2413
-CHEMBL1980297	P06493	11.2
-CHEMBL1980297	P07333	14.2971
-CHEMBL1980297	P07948	14.799
-CHEMBL1980297	P07949	14.5189
-CHEMBL1980297	P08069	12.6262
-CHEMBL1980297	P08581	14.5001
-CHEMBL1980297	P08922	14.4002
-CHEMBL1980297	P10721	13.9
-CHEMBL1980297	P11309	11.3
-CHEMBL1980297	P11362	13.1032
-CHEMBL1980297	P12931	13.6
-CHEMBL1980297	P15735	11.4
-CHEMBL1980297	P16234	15.2002
-CHEMBL1980297	P17612	12
-CHEMBL1980297	P17948	13.841
-CHEMBL1980297	P22607	13.5
-CHEMBL1980297	P23443	13.1
-CHEMBL1980297	P24941	11.2
-CHEMBL1980297	P27448	12.6
-CHEMBL1980297	P28482	11.2
-CHEMBL1980297	P29317	13.3
-CHEMBL1980297	P29597	12.2
-CHEMBL1980297	P30530	14.9013
-CHEMBL1980297	P31749	11.2
-CHEMBL1980297	P31751	11.2
-CHEMBL1980297	P34947	11.5
-CHEMBL1980297	P35968	14.9502
-CHEMBL1980297	P36507	13
-CHEMBL1980297	P36888	13.9
-CHEMBL1980297	P41743	11.6
-CHEMBL1980297	P43405	13.4
-CHEMBL1980297	P45983	11.4
-CHEMBL1980297	P45984	11.5
-CHEMBL1980297	P48729	11.5
-CHEMBL1980297	P48730	12
-CHEMBL1980297	P49137	11.2
-CHEMBL1980297	P49336	12.9
-CHEMBL1980297	P49760	11.5
-CHEMBL1980297	P49841	11.5
-CHEMBL1980297	P50613	11.5
-CHEMBL1980297	P50750	11.5613
-CHEMBL1980297	P51617	11.5
-CHEMBL1980297	P51812	12.3
-CHEMBL1980297	P51955	14
-CHEMBL1980297	P52333	11.3037
-CHEMBL1980297	P53667	11.8
-CHEMBL1980297	P53778	11.3
-CHEMBL1980297	P68400	11.3
-CHEMBL1980297	P78368	11.8
-CHEMBL1980297	Q00535	11.6
-CHEMBL1980297	Q02750	13.1
-CHEMBL1980297	Q04759	11.7
-CHEMBL1980297	Q04771	12.5
-CHEMBL1980297	Q04912	14.1
-CHEMBL1980297	Q05397	13
-CHEMBL1980297	Q06187	13.7
-CHEMBL1980297	Q07912	14.2002
-CHEMBL1980297	Q08881	14
-CHEMBL1980297	Q13131	11.8
-CHEMBL1980297	Q13153	12
-CHEMBL1980297	Q13188	13.9
-CHEMBL1980297	Q13464	12.7113
-CHEMBL1980297	Q13554	11.3
-CHEMBL1980297	Q13555	11.4
-CHEMBL1980297	Q13557	11.6
-CHEMBL1980297	Q13627	11.8
-CHEMBL1980297	Q13976	11.8
-CHEMBL1980297	Q14012	12.1
-CHEMBL1980297	Q14289	12
-CHEMBL1980297	Q14680	12.7
-CHEMBL1980297	Q15303	12.8
-CHEMBL1980297	Q16288	14.3
-CHEMBL1980297	Q16513	11.7
-CHEMBL1980297	Q16539	12
-CHEMBL1980297	Q16620	14.1
-CHEMBL1980297	Q16644	11.1
-CHEMBL1980297	Q7KZI7	12.7
-CHEMBL1980297	Q8IU85	12.1
-CHEMBL1980297	Q96GD4	14.8166
-CHEMBL1980297	Q96SB4	11.2
-CHEMBL1980297	Q9H2G2	14.2002
-CHEMBL1980297	Q9H2X6	12.9
-CHEMBL1980297	Q9HAZ1	12.1
-CHEMBL1980297	Q9HBH9	12.8
-CHEMBL1980297	Q9HCP0	11.9
-CHEMBL1980297	Q9NWZ3	11.3
-CHEMBL1980297	Q9NYL2	12.4
-CHEMBL1980297	Q9P1W9	11.9
-CHEMBL1980297	Q9UHD2	11.6
-CHEMBL1980297	Q9UM73	12.7292
-CHEMBL1980297	Q9UQM7	11.5
-CHEMBL1980297	Q9Y6M4	11.3
-CHEMBL1980391	O00311	12
-CHEMBL1980391	O00444	14
-CHEMBL1980391	O14757	12.4
-CHEMBL1980391	O14965	13.5651
-CHEMBL1980391	O15075	11.1
-CHEMBL1980391	O15264	11.2
-CHEMBL1980391	O15530	13.4
-CHEMBL1980391	O43293	12
-CHEMBL1980391	O60674	13
-CHEMBL1980391	O75116	11.2
-CHEMBL1980391	O75582	11.8
-CHEMBL1980391	O95819	11.5
-CHEMBL1980391	O96013	13.2
-CHEMBL1980391	O96017	13.7439
-CHEMBL1980391	P00519	12.4
-CHEMBL1980391	P00533	11.9
-CHEMBL1980391	P04626	11.9
-CHEMBL1980391	P04629	12.2
-CHEMBL1980391	P06213	12.4
-CHEMBL1980391	P06239	12.2
-CHEMBL1980391	P06241	12.6
-CHEMBL1980391	P06493	12.2
-CHEMBL1980391	P07333	12.2
-CHEMBL1980391	P07948	12.8
-CHEMBL1980391	P07949	14
-CHEMBL1980391	P08069	12
-CHEMBL1980391	P08581	11.7
-CHEMBL1980391	P08922	13.8001
-CHEMBL1980391	P10721	12.8
-CHEMBL1980391	P11309	11.4
-CHEMBL1980391	P11362	13.7201
-CHEMBL1980391	P11802	11.1
-CHEMBL1980391	P12931	13
-CHEMBL1980391	P15735	11.6
-CHEMBL1980391	P16234	12.6
-CHEMBL1980391	P17612	11.6
-CHEMBL1980391	P17948	13.4
-CHEMBL1980391	P22607	13.7
-CHEMBL1980391	P23443	11.3
-CHEMBL1980391	P24941	12.5224
-CHEMBL1980391	P27448	11.7
-CHEMBL1980391	P28482	11.9
-CHEMBL1980391	P29317	13.4
-CHEMBL1980391	P29597	13.4
-CHEMBL1980391	P31749	11.2
-CHEMBL1980391	P31751	11.2
-CHEMBL1980391	P34947	12.2
-CHEMBL1980391	P35968	14.1928
-CHEMBL1980391	P36507	11.7
-CHEMBL1980391	P36888	13.2
-CHEMBL1980391	P41743	11.4
-CHEMBL1980391	P43405	12.9
-CHEMBL1980391	P45983	11.7
-CHEMBL1980391	P45984	11.7
-CHEMBL1980391	P48729	11.4
-CHEMBL1980391	P48730	11.2
-CHEMBL1980391	P49137	11.2
-CHEMBL1980391	P49336	11.5
-CHEMBL1980391	P49760	11.7
-CHEMBL1980391	P49841	13.8001
-CHEMBL1980391	P50613	12.3
-CHEMBL1980391	P50750	11.9
-CHEMBL1980391	P51617	12.3
-CHEMBL1980391	P51812	12.9
-CHEMBL1980391	P51955	11.3
-CHEMBL1980391	P52333	13.2
-CHEMBL1980391	P53350	11.3
-CHEMBL1980391	P53667	12.4
-CHEMBL1980391	P53778	11.3
-CHEMBL1980391	P68400	11.7
-CHEMBL1980391	P78368	11.2
-CHEMBL1980391	Q00535	12.9
-CHEMBL1980391	Q02750	11.8
-CHEMBL1980391	Q04759	11.7
-CHEMBL1980391	Q04771	12.7
-CHEMBL1980391	Q04912	13.5
-CHEMBL1980391	Q05397	14
-CHEMBL1980391	Q06187	12.8
-CHEMBL1980391	Q07912	11.9
-CHEMBL1980391	Q08881	13
-CHEMBL1980391	Q13131	12.3
-CHEMBL1980391	Q13153	12.6
-CHEMBL1980391	Q13188	13.5
-CHEMBL1980391	Q13464	11.7
-CHEMBL1980391	Q13554	11.2
-CHEMBL1980391	Q13555	11.3
-CHEMBL1980391	Q13557	11.3
-CHEMBL1980391	Q13627	12.2
-CHEMBL1980391	Q13882	11.7
-CHEMBL1980391	Q13976	11.8
-CHEMBL1980391	Q14012	11.6
-CHEMBL1980391	Q14680	12
-CHEMBL1980391	Q15303	11.8
-CHEMBL1980391	Q16288	13.1
-CHEMBL1980391	Q16513	11.8
-CHEMBL1980391	Q16539	12.2
-CHEMBL1980391	Q16620	13.1
-CHEMBL1980391	Q16644	11.1
-CHEMBL1980391	Q8IU85	11.9
-CHEMBL1980391	Q96KB5	11.1
-CHEMBL1980391	Q96SB4	11.6
-CHEMBL1980391	Q9H2G2	13.5
-CHEMBL1980391	Q9H2X6	11.6
-CHEMBL1980391	Q9H4B4	11.3
-CHEMBL1980391	Q9HAZ1	12.1
-CHEMBL1980391	Q9HBH9	11.2
-CHEMBL1980391	Q9HCP0	11.3
-CHEMBL1980391	Q9NWZ3	12.2
-CHEMBL1980391	Q9NYL2	11.2
-CHEMBL1980391	Q9P1W9	11.9
-CHEMBL1980391	Q9UHD2	11.7
-CHEMBL1980391	Q9UM73	12
-CHEMBL1980391	Q9UQM7	11.3
-CHEMBL1980391	Q9Y6M4	11.3
-CHEMBL1980435	O00311	15.2002
-CHEMBL1980435	O43293	14
-CHEMBL1980435	O60674	12.2
-CHEMBL1980435	O75116	11.9
-CHEMBL1980435	O95819	12.1
-CHEMBL1980435	O96013	12.2
-CHEMBL1980435	P11309	11.5
-CHEMBL1980435	P17612	11.6
-CHEMBL1980435	P24941	13.5
-CHEMBL1980435	P36888	12.8
-CHEMBL1980435	P43405	11.9
-CHEMBL1980435	P48729	12
-CHEMBL1980435	P49336	11.5
-CHEMBL1980435	P49760	13.6
-CHEMBL1980435	P50613	13
-CHEMBL1980435	P50750	11.9
-CHEMBL1980435	P51812	11.7
-CHEMBL1980435	P52333	11.4
-CHEMBL1980435	Q00535	13.3
-CHEMBL1980435	Q13188	11.6
-CHEMBL1980435	Q13557	11.8
-CHEMBL1980435	Q13627	13.6
-CHEMBL1980435	Q14680	12.6
-CHEMBL1980435	Q16513	11.4
-CHEMBL1980435	Q9H2X6	13.6
-CHEMBL1980435	Q9NWZ3	11.3
-CHEMBL1980489	O00311	12
-CHEMBL1980489	O00444	11.5
-CHEMBL1980489	O14757	12.4
-CHEMBL1980489	O14965	11.9
-CHEMBL1980489	O15075	11.1
-CHEMBL1980489	O15264	11.2
-CHEMBL1980489	O15530	11.5
-CHEMBL1980489	O43293	12
-CHEMBL1980489	O43781	11.3
-CHEMBL1980489	O60674	11.9
-CHEMBL1980489	O75116	11.4
-CHEMBL1980489	O75582	11.8
-CHEMBL1980489	O95819	11.3
-CHEMBL1980489	O96013	11.4
-CHEMBL1980489	O96017	12.6
-CHEMBL1980489	P00519	12.3
-CHEMBL1980489	P00533	11.8
-CHEMBL1980489	P04626	11.9
-CHEMBL1980489	P04629	11.7
-CHEMBL1980489	P06213	11.4
-CHEMBL1980489	P06239	11.7
-CHEMBL1980489	P06241	12.2
-CHEMBL1980489	P06493	11.2
-CHEMBL1980489	P07332	11.8
-CHEMBL1980489	P07333	11.7
-CHEMBL1980489	P07948	11.9
-CHEMBL1980489	P07949	12
-CHEMBL1980489	P08069	11.8
-CHEMBL1980489	P08581	11.6
-CHEMBL1980489	P08922	11.8
-CHEMBL1980489	P10721	12
-CHEMBL1980489	P11309	11.1
-CHEMBL1980489	P11362	11.4
-CHEMBL1980489	P12931	11.8
-CHEMBL1980489	P15735	11.4
-CHEMBL1980489	P17612	12.4
-CHEMBL1980489	P17948	12.5
-CHEMBL1980489	P22607	11.8
-CHEMBL1980489	P23443	12.6
-CHEMBL1980489	P24941	11.2
-CHEMBL1980489	P27448	11.3
-CHEMBL1980489	P28482	11.2
-CHEMBL1980489	P29317	11.6
-CHEMBL1980489	P29597	11.8
-CHEMBL1980489	P30530	11.8
-CHEMBL1980489	P31749	11.3
-CHEMBL1980489	P31751	11.2
-CHEMBL1980489	P35968	11.2
-CHEMBL1980489	P36888	11.7
-CHEMBL1980489	P41743	11.4
-CHEMBL1980489	P43405	11.9
-CHEMBL1980489	P45983	11.6
-CHEMBL1980489	P45984	11.5
-CHEMBL1980489	P48729	11.3
-CHEMBL1980489	P48730	11.2
-CHEMBL1980489	P49137	11.2
-CHEMBL1980489	P49760	11.2
-CHEMBL1980489	P49841	12.6
-CHEMBL1980489	P51617	11.2
-CHEMBL1980489	P51812	12.1
-CHEMBL1980489	P51955	11.1
-CHEMBL1980489	P52333	11.9
-CHEMBL1980489	P53350	11.2
-CHEMBL1980489	P53667	11.1
-CHEMBL1980489	P53778	11.3
-CHEMBL1980489	P68400	11.3
-CHEMBL1980489	P78368	12.4
-CHEMBL1980489	Q00535	11.1
-CHEMBL1980489	Q05397	11.9
-CHEMBL1980489	Q06187	12
-CHEMBL1980489	Q08881	11.9
-CHEMBL1980489	Q13131	12.3
-CHEMBL1980489	Q13153	11.1
-CHEMBL1980489	Q13188	11.2
-CHEMBL1980489	Q13464	13.1
-CHEMBL1980489	Q13554	11.2
-CHEMBL1980489	Q13555	11.3
-CHEMBL1980489	Q13557	11.3
-CHEMBL1980489	Q13627	11.3
-CHEMBL1980489	Q13882	11.7
-CHEMBL1980489	Q13976	13.6
-CHEMBL1980489	Q14012	11.4
-CHEMBL1980489	Q14289	11.9
-CHEMBL1980489	Q14680	11.9
-CHEMBL1980489	Q15303	11.5
-CHEMBL1980489	Q16288	12
-CHEMBL1980489	Q16513	12.4
-CHEMBL1980489	Q16620	11.4
-CHEMBL1980489	Q16644	11.1
-CHEMBL1980489	Q7KZI7	11.2
-CHEMBL1980489	Q96GD4	12
-CHEMBL1980489	Q96KB5	11.1
-CHEMBL1980489	Q96SB4	11.2
-CHEMBL1980489	Q9H2G2	11.1
-CHEMBL1980489	Q9H2X6	11.6
-CHEMBL1980489	Q9H4B4	11.2
-CHEMBL1980489	Q9HAZ1	12.2
-CHEMBL1980489	Q9HBH9	11.7
-CHEMBL1980489	Q9HCP0	12.6
-CHEMBL1980489	Q9NWZ3	11.1
-CHEMBL1980489	Q9NYL2	11.2
-CHEMBL1980489	Q9P1W9	11.9
-CHEMBL1980489	Q9UM73	12
-CHEMBL1980489	Q9Y6M4	12.9
-CHEMBL1980540	O00311	12
-CHEMBL1980540	O00444	11.5
-CHEMBL1980540	O14757	11.2
-CHEMBL1980540	O15075	11.1
-CHEMBL1980540	O15264	11.2
-CHEMBL1980540	O15530	11.5
-CHEMBL1980540	O43293	12
-CHEMBL1980540	O43781	11.3
-CHEMBL1980540	O60674	11.9
-CHEMBL1980540	O75116	11.2
-CHEMBL1980540	O95819	13.3
-CHEMBL1980540	O96013	11.4
-CHEMBL1980540	O96017	11.9
-CHEMBL1980540	P00519	12.3
-CHEMBL1980540	P00533	11.8
-CHEMBL1980540	P04626	11.9
-CHEMBL1980540	P04629	11.7
-CHEMBL1980540	P06213	11.4
-CHEMBL1980540	P06239	11.7
-CHEMBL1980540	P06241	12.2
-CHEMBL1980540	P06493	11.2
-CHEMBL1980540	P07333	11.7
-CHEMBL1980540	P07949	12
-CHEMBL1980540	P08069	11.8
-CHEMBL1980540	P08581	11.6
-CHEMBL1980540	P08922	11.8
-CHEMBL1980540	P10721	12
-CHEMBL1980540	P11309	11.1
-CHEMBL1980540	P11362	11.4
-CHEMBL1980540	P12931	11.8
-CHEMBL1980540	P15735	11.4
-CHEMBL1980540	P17612	11.2
-CHEMBL1980540	P22607	11.8
-CHEMBL1980540	P23443	11.3
-CHEMBL1980540	P24941	11.2
-CHEMBL1980540	P27448	11.3
-CHEMBL1980540	P28482	11.2
-CHEMBL1980540	P29317	11.6
-CHEMBL1980540	P29597	11.8
-CHEMBL1980540	P31749	11.2
-CHEMBL1980540	P31751	11.2
-CHEMBL1980540	P35968	11.2
-CHEMBL1980540	P36888	11.7
-CHEMBL1980540	P41743	11.4
-CHEMBL1980540	P43405	11.9
-CHEMBL1980540	P45983	11.6
-CHEMBL1980540	P45984	11.5
-CHEMBL1980540	P48729	11.3
-CHEMBL1980540	P48730	11.2
-CHEMBL1980540	P49137	11.2
-CHEMBL1980540	P49760	11.2
-CHEMBL1980540	P51617	11.2
-CHEMBL1980540	P51812	11.2
-CHEMBL1980540	P51955	11.1
-CHEMBL1980540	P52333	11.9
-CHEMBL1980540	P53350	11.2
-CHEMBL1980540	P53778	11.3
-CHEMBL1980540	P68400	13.4
-CHEMBL1980540	P78368	11.2
-CHEMBL1980540	Q00535	11.1
-CHEMBL1980540	Q06187	12
-CHEMBL1980540	Q08881	11.9
-CHEMBL1980540	Q13131	11.9
-CHEMBL1980540	Q13153	11.1
-CHEMBL1980540	Q13188	11.2
-CHEMBL1980540	Q13464	11.1
-CHEMBL1980540	Q13554	11.2
-CHEMBL1980540	Q13555	11.3
-CHEMBL1980540	Q13557	11.3
-CHEMBL1980540	Q13627	11.3
-CHEMBL1980540	Q13882	11.7
-CHEMBL1980540	Q13976	11.8
-CHEMBL1980540	Q14012	11.4
-CHEMBL1980540	Q14680	11.9
-CHEMBL1980540	Q15303	11.5
-CHEMBL1980540	Q16288	12
-CHEMBL1980540	Q16513	11.2
-CHEMBL1980540	Q16620	11.4
-CHEMBL1980540	Q16644	11.1
-CHEMBL1980540	Q7KZI7	11.2
-CHEMBL1980540	Q96GD4	11.3
-CHEMBL1980540	Q96KB5	11.1
-CHEMBL1980540	Q96SB4	11.2
-CHEMBL1980540	Q9H2G2	11.1
-CHEMBL1980540	Q9H2X6	11.6
-CHEMBL1980540	Q9H4B4	11.2
-CHEMBL1980540	Q9HAZ1	12
-CHEMBL1980540	Q9HBH9	11.1
-CHEMBL1980540	Q9HCP0	11.3
-CHEMBL1980540	Q9NWZ3	11.1
-CHEMBL1980540	Q9NYL2	11.2
-CHEMBL1980540	Q9P1W9	11.9
-CHEMBL1980540	Q9UM73	12
-CHEMBL1980540	Q9Y6M4	11.3
-CHEMBL1980562	O00311	15.7003
-CHEMBL1980562	O43293	12.8
-CHEMBL1980562	O75116	13.5
-CHEMBL1980562	O95819	13.4
-CHEMBL1980562	O96013	13
-CHEMBL1980562	P11309	11.3
-CHEMBL1980562	P17612	13.4
-CHEMBL1980562	P24941	13.1
-CHEMBL1980562	P36888	13.9
-CHEMBL1980562	P43405	11.9
-CHEMBL1980562	P48729	11.9
-CHEMBL1980562	P49760	13.6
-CHEMBL1980562	P49841	13.2
-CHEMBL1980562	P50613	12.8
-CHEMBL1980562	P50750	14.7003
-CHEMBL1980562	P52333	12.2
-CHEMBL1980562	Q00535	13.6
-CHEMBL1980562	Q13188	12.8
-CHEMBL1980562	Q13464	13.4
-CHEMBL1980562	Q13557	12.5
-CHEMBL1980562	Q13627	13.7
-CHEMBL1980562	Q16513	13
-CHEMBL1980562	Q9H2X6	13.2
-CHEMBL1980562	Q9HAZ1	14.799
-CHEMBL1980592	O00311	13.8001
-CHEMBL1980592	O75116	11.5
-CHEMBL1980592	O95819	11.4
-CHEMBL1980592	P11309	12.2
-CHEMBL1980592	P17612	11.2
-CHEMBL1980592	P24941	11.2
-CHEMBL1980592	P49841	12.3
-CHEMBL1980592	Q9H2X6	11.8
-CHEMBL1980592	Q9HAZ1	12
-CHEMBL1980592	Q9HBH9	11.1
-CHEMBL1980592	Q9NWZ3	11.1
-CHEMBL1980704	O00311	12
-CHEMBL1980704	O00444	11.5
-CHEMBL1980704	O14757	11.2
-CHEMBL1980704	O14965	11.9
-CHEMBL1980704	O15075	11.1
-CHEMBL1980704	O15264	11.2
-CHEMBL1980704	O15530	11.5
-CHEMBL1980704	O43293	12.4
-CHEMBL1980704	O43781	11.3
-CHEMBL1980704	O60674	11.9
-CHEMBL1980704	O75116	11.4
-CHEMBL1980704	O75582	11.8
-CHEMBL1980704	O95819	11.1
-CHEMBL1980704	O96013	11.4
-CHEMBL1980704	O96017	11.9
-CHEMBL1980704	P00533	11.8
-CHEMBL1980704	P04626	11.9
-CHEMBL1980704	P04629	11.7
-CHEMBL1980704	P06213	11.4
-CHEMBL1980704	P06239	11.7
-CHEMBL1980704	P06241	12.2
-CHEMBL1980704	P06493	11.2
-CHEMBL1980704	P07332	11.8
-CHEMBL1980704	P07333	11.7
-CHEMBL1980704	P07948	11.9
-CHEMBL1980704	P07949	12
-CHEMBL1980704	P08069	11.8
-CHEMBL1980704	P08581	11.6
-CHEMBL1980704	P08922	11.8
-CHEMBL1980704	P10721	12
-CHEMBL1980704	P11309	12.3
-CHEMBL1980704	P11362	11.4
-CHEMBL1980704	P12931	11.8
-CHEMBL1980704	P15735	11.4
-CHEMBL1980704	P17612	11.2
-CHEMBL1980704	P22607	11.8
-CHEMBL1980704	P23443	12.4
-CHEMBL1980704	P24941	11.2
-CHEMBL1980704	P27448	11.3
-CHEMBL1980704	P28482	11.2
-CHEMBL1980704	P29317	11.6
-CHEMBL1980704	P29597	11.8
-CHEMBL1980704	P30530	11.8
-CHEMBL1980704	P31749	11.2
-CHEMBL1980704	P31751	11.2
-CHEMBL1980704	P35968	11.2
-CHEMBL1980704	P36888	11.7
-CHEMBL1980704	P41743	11.4
-CHEMBL1980704	P43405	11.9
-CHEMBL1980704	P45983	11.6
-CHEMBL1980704	P45984	11.5
-CHEMBL1980704	P48729	11.3
-CHEMBL1980704	P48730	11.2
-CHEMBL1980704	P49137	11.2
-CHEMBL1980704	P49760	11.2
-CHEMBL1980704	P49841	11.3
-CHEMBL1980704	P51617	11.2
-CHEMBL1980704	P51812	11.8
-CHEMBL1980704	P51955	11.1
-CHEMBL1980704	P52333	11.9
-CHEMBL1980704	P53350	11.2
-CHEMBL1980704	P53667	11.1
-CHEMBL1980704	P53778	11.3
-CHEMBL1980704	P68400	12.1
-CHEMBL1980704	P78368	11.2
-CHEMBL1980704	Q00535	11.1
-CHEMBL1980704	Q05397	11.9
-CHEMBL1980704	Q06187	12
-CHEMBL1980704	Q08881	11.9
-CHEMBL1980704	Q13131	11.9
-CHEMBL1980704	Q13153	11.1
-CHEMBL1980704	Q13188	11.2
-CHEMBL1980704	Q13464	11.1
-CHEMBL1980704	Q13554	11.2
-CHEMBL1980704	Q13555	11.3
-CHEMBL1980704	Q13557	11.3
-CHEMBL1980704	Q13627	11.3
-CHEMBL1980704	Q13882	11.7
-CHEMBL1980704	Q13976	11.8
-CHEMBL1980704	Q14012	11.4
-CHEMBL1980704	Q14289	11.9
-CHEMBL1980704	Q14680	11.9
-CHEMBL1980704	Q15303	11.5
-CHEMBL1980704	Q16288	12
-CHEMBL1980704	Q16513	11.2
-CHEMBL1980704	Q16620	11.4
-CHEMBL1980704	Q16644	11.1
-CHEMBL1980704	Q7KZI7	11.2
-CHEMBL1980704	Q96GD4	11.8
-CHEMBL1980704	Q96KB5	11.1
-CHEMBL1980704	Q96SB4	11.2
-CHEMBL1980704	Q9H2G2	11.1
-CHEMBL1980704	Q9H2X6	11.6
-CHEMBL1980704	Q9H4B4	11.2
-CHEMBL1980704	Q9HAZ1	11.2
-CHEMBL1980704	Q9HBH9	11.1
-CHEMBL1980704	Q9HCP0	11.3
-CHEMBL1980704	Q9NYL2	11.2
-CHEMBL1980704	Q9P1W9	12.5
-CHEMBL1980704	Q9UM73	12
-CHEMBL1980704	Q9Y6M4	11.3
-CHEMBL1980896	O00311	12
-CHEMBL1980896	O00444	12
-CHEMBL1980896	O14757	11.2
-CHEMBL1980896	O14920	11.6
-CHEMBL1980896	O14965	12.4
-CHEMBL1980896	O15075	11.1
-CHEMBL1980896	O15111	11.5
-CHEMBL1980896	O15264	11.2
-CHEMBL1980896	O15530	11.5
-CHEMBL1980896	O43293	12
-CHEMBL1980896	O43781	11.8
-CHEMBL1980896	O60674	11.9
-CHEMBL1980896	O75116	11.2
-CHEMBL1980896	O75582	11.8
-CHEMBL1980896	O95819	11.1
-CHEMBL1980896	O96013	11.4
-CHEMBL1980896	O96017	11.4
-CHEMBL1980896	P00519	12.3
-CHEMBL1980896	P00533	11.8
-CHEMBL1980896	P04626	11.9
-CHEMBL1980896	P04629	11.8
-CHEMBL1980896	P06213	11.4
-CHEMBL1980896	P06239	12
-CHEMBL1980896	P06241	12.7
-CHEMBL1980896	P06493	11.2
-CHEMBL1980896	P07332	12.6
-CHEMBL1980896	P07333	13.7
-CHEMBL1980896	P07948	12.3
-CHEMBL1980896	P07949	12
-CHEMBL1980896	P08069	11.8
-CHEMBL1980896	P08581	11.6
-CHEMBL1980896	P08922	11.8
-CHEMBL1980896	P10721	12
-CHEMBL1980896	P11309	11.1
-CHEMBL1980896	P11362	12.1
-CHEMBL1980896	P12931	12
-CHEMBL1980896	P15735	11.4
-CHEMBL1980896	P17612	11.2
-CHEMBL1980896	P17948	13.1
-CHEMBL1980896	P22607	11.8
-CHEMBL1980896	P23443	11.3
-CHEMBL1980896	P24941	11.2
-CHEMBL1980896	P27448	11.3
-CHEMBL1980896	P28482	11.3
-CHEMBL1980896	P29317	11.6
-CHEMBL1980896	P29597	11.8
-CHEMBL1980896	P30530	12.6
-CHEMBL1980896	P31749	11.2
-CHEMBL1980896	P31751	11.2
-CHEMBL1980896	P35968	12.3
-CHEMBL1980896	P36888	14.3
-CHEMBL1980896	P41743	11.4
-CHEMBL1980896	P43405	11.9
-CHEMBL1980896	P45983	11.6
-CHEMBL1980896	P45984	11.5
-CHEMBL1980896	P48729	11.3
-CHEMBL1980896	P48730	11.6
-CHEMBL1980896	P49137	11.2
-CHEMBL1980896	P49760	11.7
-CHEMBL1980896	P49841	11.3
-CHEMBL1980896	P51617	12.2
-CHEMBL1980896	P51812	11.2
-CHEMBL1980896	P51955	11.8
-CHEMBL1980896	P52333	11.9
-CHEMBL1980896	P53350	11.2
-CHEMBL1980896	P53667	12.1
-CHEMBL1980896	P53778	11.3
-CHEMBL1980896	P68400	11.3
-CHEMBL1980896	P78368	11.4
-CHEMBL1980896	Q00535	11.1
-CHEMBL1980896	Q05397	11.9
-CHEMBL1980896	Q06187	12.2
-CHEMBL1980896	Q08881	11.9
-CHEMBL1980896	Q13131	11.3
-CHEMBL1980896	Q13153	11.1
-CHEMBL1980896	Q13188	11.2
-CHEMBL1980896	Q13464	11.1
-CHEMBL1980896	Q13554	11.5
-CHEMBL1980896	Q13555	11.5
-CHEMBL1980896	Q13557	11.6
-CHEMBL1980896	Q13627	11.3
-CHEMBL1980896	Q13882	11.7
-CHEMBL1980896	Q13976	11.8
-CHEMBL1980896	Q14012	11.3
-CHEMBL1980896	Q14289	11.9
-CHEMBL1980896	Q14680	11.9
-CHEMBL1980896	Q15303	11.5
-CHEMBL1980896	Q16288	12.2
-CHEMBL1980896	Q16513	11.2
-CHEMBL1980896	Q16620	12
-CHEMBL1980896	Q16644	11.1
-CHEMBL1980896	Q7KZI7	11.2
-CHEMBL1980896	Q96GD4	13.2
-CHEMBL1980896	Q96KB5	11.1
-CHEMBL1980896	Q96SB4	11.3
-CHEMBL1980896	Q9H2G2	11.1
-CHEMBL1980896	Q9H2X6	11.6
-CHEMBL1980896	Q9H4B4	12.3
-CHEMBL1980896	Q9HAZ1	12.1
-CHEMBL1980896	Q9HBH9	11.5
-CHEMBL1980896	Q9HCP0	11.5
-CHEMBL1980896	Q9NWZ3	11.1
-CHEMBL1980896	Q9NYL2	11.7
-CHEMBL1980896	Q9P1W9	11.9
-CHEMBL1980896	Q9UM73	12
-CHEMBL1980896	Q9Y6M4	11.3
-CHEMBL402548	O00311	12
-CHEMBL402548	O00444	14.3
-CHEMBL402548	O14757	11.4
-CHEMBL402548	O14965	14.2002
-CHEMBL402548	O15075	13.5
-CHEMBL402548	O15264	11.2
-CHEMBL402548	O15530	11.5
-CHEMBL402548	O43293	12.2
-CHEMBL402548	O43781	11.3
-CHEMBL402548	O60674	12.8
-CHEMBL402548	O75116	11.2
-CHEMBL402548	O75582	11.8
-CHEMBL402548	O95819	11.8
-CHEMBL402548	O96013	11.6
-CHEMBL402548	O96017	11.9
-CHEMBL402548	P00519	14.7003
-CHEMBL402548	P00533	12.5
-CHEMBL402548	P04626	11.9
-CHEMBL402548	P04629	12.2
-CHEMBL402548	P06213	11.4
-CHEMBL402548	P06239	13.3
-CHEMBL402548	P06241	13.4
-CHEMBL402548	P06493	11.6
-CHEMBL402548	P07332	13.8001
-CHEMBL402548	P07333	12.9
-CHEMBL402548	P07948	13.6
-CHEMBL402548	P07949	14.9013
-CHEMBL402548	P08069	11.8
-CHEMBL402548	P08581	11.7
-CHEMBL402548	P08922	14.2002
-CHEMBL402548	P10721	12
-CHEMBL402548	P11309	11.3
-CHEMBL402548	P11362	14
-CHEMBL402548	P12931	14.4002
-CHEMBL402548	P15735	12.2
-CHEMBL402548	P16234	11.8
-CHEMBL402548	P17612	11.6
-CHEMBL402548	P17948	13.5
-CHEMBL402548	P22607	13.6
-CHEMBL402548	P23443	11.3
-CHEMBL402548	P24941	12.4
-CHEMBL402548	P27448	13.4
-CHEMBL402548	P28482	11.2
-CHEMBL402548	P29317	13.6
-CHEMBL402548	P31749	11.2
-CHEMBL402548	P31751	11.2
-CHEMBL402548	P34947	11.5
-CHEMBL402548	P35968	13.1
-CHEMBL402548	P36507	11.5
-CHEMBL402548	P36888	11.8
-CHEMBL402548	P41743	11.4
-CHEMBL402548	P43405	12.4
-CHEMBL402548	P45983	11.5
-CHEMBL402548	P45984	11.5
-CHEMBL402548	P48729	11.5
-CHEMBL402548	P48730	11.2
-CHEMBL402548	P49137	11.2
-CHEMBL402548	P49336	11.5
-CHEMBL402548	P49760	12
-CHEMBL402548	P49841	11.8
-CHEMBL402548	P50613	14.1
-CHEMBL402548	P50750	11.9
-CHEMBL402548	P51617	11.2
-CHEMBL402548	P51812	11.4
-CHEMBL402548	P51955	11.3
-CHEMBL402548	P52333	12.4
-CHEMBL402548	P53350	11.2
-CHEMBL402548	P53667	13.1
-CHEMBL402548	P53778	11.3
-CHEMBL402548	P68400	11.3
-CHEMBL402548	P78368	11.2
-CHEMBL402548	Q00535	12
-CHEMBL402548	Q02750	11.6
-CHEMBL402548	Q04759	11.7
-CHEMBL402548	Q04771	13
-CHEMBL402548	Q04912	13.3
-CHEMBL402548	Q05397	13.7
-CHEMBL402548	Q06187	12.8
-CHEMBL402548	Q07912	13.1
-CHEMBL402548	Q08881	12.8
-CHEMBL402548	Q13131	13.9
-CHEMBL402548	Q13153	11.1
-CHEMBL402548	Q13188	12.5
-CHEMBL402548	Q13464	11.3
-CHEMBL402548	Q13554	11.2
-CHEMBL402548	Q13555	11.8
-CHEMBL402548	Q13557	11.9
-CHEMBL402548	Q13627	11.5
-CHEMBL402548	Q13882	12.5
-CHEMBL402548	Q13976	11.8
-CHEMBL402548	Q14012	11.7
-CHEMBL402548	Q14680	12.2
-CHEMBL402548	Q15303	11.5
-CHEMBL402548	Q16288	12.7
-CHEMBL402548	Q16513	11.4
-CHEMBL402548	Q16539	11.5
-CHEMBL402548	Q16620	12.5
-CHEMBL402548	Q16644	11.1
-CHEMBL402548	Q7KZI7	13.3
-CHEMBL402548	Q8IU85	11.7
-CHEMBL402548	Q96GD4	13.9
-CHEMBL402548	Q96KB5	11.1
-CHEMBL402548	Q96SB4	11.2
-CHEMBL402548	Q9H2G2	13.5
-CHEMBL402548	Q9H2X6	11.6
-CHEMBL402548	Q9H4B4	11.2
-CHEMBL402548	Q9HAZ1	11.9
-CHEMBL402548	Q9HCP0	11.3
-CHEMBL402548	Q9NWZ3	11.1
-CHEMBL402548	Q9NYL2	11.2
-CHEMBL402548	Q9P1W9	11.9
-CHEMBL402548	Q9UHD2	11.6
-CHEMBL402548	Q9UM73	13.7
-CHEMBL402548	Q9UQM7	11.3
-CHEMBL402548	Q9Y6M4	11.3
-CHEMBL1981079	O00311	15.5001
-CHEMBL1981079	O00444	12.2
-CHEMBL1981079	O14757	11.2
-CHEMBL1981079	O15075	11.1
-CHEMBL1981079	O15264	13.3
-CHEMBL1981079	O15530	11.5
-CHEMBL1981079	O43293	12.5
-CHEMBL1981079	O43781	13.9
-CHEMBL1981079	O60674	13.1
-CHEMBL1981079	O75116	12.3
-CHEMBL1981079	O95819	11.8
-CHEMBL1981079	O96013	11.4
-CHEMBL1981079	O96017	12
-CHEMBL1981079	P00519	12.3
-CHEMBL1981079	P00533	11.8
-CHEMBL1981079	P04626	11.9
-CHEMBL1981079	P04629	11.7
-CHEMBL1981079	P06213	11.4
-CHEMBL1981079	P06239	11.7
-CHEMBL1981079	P06241	12.2
-CHEMBL1981079	P06493	12.7
-CHEMBL1981079	P07332	11.8
-CHEMBL1981079	P07333	11.7
-CHEMBL1981079	P07949	12
-CHEMBL1981079	P08069	11.8
-CHEMBL1981079	P08581	11.6
-CHEMBL1981079	P08922	11.8
-CHEMBL1981079	P10721	12
-CHEMBL1981079	P11309	11.3
-CHEMBL1981079	P11362	11.4
-CHEMBL1981079	P12931	11.8
-CHEMBL1981079	P15735	11.4
-CHEMBL1981079	P17612	11.6
-CHEMBL1981079	P17948	12.5
-CHEMBL1981079	P22607	11.8
-CHEMBL1981079	P23443	11.3
-CHEMBL1981079	P24941	12.5
-CHEMBL1981079	P27448	11.3
-CHEMBL1981079	P28482	12.9
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-CHEMBL1981079	P29597	11.8
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-CHEMBL1981079	P35968	11.2
-CHEMBL1981079	P36888	11.9
-CHEMBL1981079	P41743	11.4
-CHEMBL1981079	P43405	11.9
-CHEMBL1981079	P45983	11.7
-CHEMBL1981079	P45984	11.9
-CHEMBL1981079	P48729	13.9
-CHEMBL1981079	P48730	13.7
-CHEMBL1981079	P49137	11.2
-CHEMBL1981079	P49336	13.6
-CHEMBL1981079	P49841	13.7
-CHEMBL1981079	P50613	13.2
-CHEMBL1981079	P50750	14.3
-CHEMBL1981079	P51617	12.9
-CHEMBL1981079	P51812	12.6
-CHEMBL1981079	P51955	11.1
-CHEMBL1981079	P52333	11.6
-CHEMBL1981079	P53350	11.2
-CHEMBL1981079	P53778	12.7
-CHEMBL1981079	P68400	12.5
-CHEMBL1981079	P78368	13.5
-CHEMBL1981079	Q00535	12
-CHEMBL1981079	Q06187	12
-CHEMBL1981079	Q08881	11.9
-CHEMBL1981079	Q13131	11.9
-CHEMBL1981079	Q13153	11.1
-CHEMBL1981079	Q13188	11.3
-CHEMBL1981079	Q13464	12.5
-CHEMBL1981079	Q13554	11.2
-CHEMBL1981079	Q13555	11.3
-CHEMBL1981079	Q13557	11.6
-CHEMBL1981079	Q13882	11.7
-CHEMBL1981079	Q13976	12.4
-CHEMBL1981079	Q14012	11.4
-CHEMBL1981079	Q14680	11.9
-CHEMBL1981079	Q15303	11.5
-CHEMBL1981079	Q16288	12
-CHEMBL1981079	Q16513	13.3
-CHEMBL1981079	Q16620	11.4
-CHEMBL1981079	Q16644	11.1
-CHEMBL1981079	Q96GD4	11.5
-CHEMBL1981079	Q96KB5	11.5
-CHEMBL1981079	Q96SB4	11.2
-CHEMBL1981079	Q9H2G2	11.1
-CHEMBL1981079	Q9H2X6	13.3
-CHEMBL1981079	Q9H4B4	11.2
-CHEMBL1981079	Q9HBH9	13.3
-CHEMBL1981079	Q9HCP0	13.4
-CHEMBL1981079	Q9NWZ3	12.2
-CHEMBL1981079	Q9NYL2	11.2
-CHEMBL1981079	Q9P1W9	11.9
-CHEMBL1981079	Q9UM73	12
-CHEMBL1981079	Q9Y6M4	13.6
-CHEMBL1981410	O00311	12
-CHEMBL1981410	O00444	12
-CHEMBL1981410	O14757	11.2
-CHEMBL1981410	O14965	11.9
-CHEMBL1981410	O15075	11.1
-CHEMBL1981410	O15264	11.2
-CHEMBL1981410	O15530	11.5
-CHEMBL1981410	O43293	12
-CHEMBL1981410	O43781	11.3
-CHEMBL1981410	O60674	11.9
-CHEMBL1981410	O75116	11.9
-CHEMBL1981410	O75582	11.8
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-CHEMBL1981410	P04626	11.9
-CHEMBL1981410	P04629	12
-CHEMBL1981410	P06213	11.4
-CHEMBL1981410	P06239	11.7
-CHEMBL1981410	P06241	12.2
-CHEMBL1981410	P06493	11.2
-CHEMBL1981410	P07332	11.8
-CHEMBL1981410	P07333	11.7
-CHEMBL1981410	P07948	11.9
-CHEMBL1981410	P08069	11.8
-CHEMBL1981410	P08581	11.6
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-CHEMBL1981410	P10721	12
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-CHEMBL1981410	P11362	11.4
-CHEMBL1981410	P12931	11.8
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-CHEMBL1981410	P41743	11.4
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-CHEMBL1981782	P53778	11.3
-CHEMBL1981782	P68400	11.6
-CHEMBL1981782	P78368	11.5
-CHEMBL1981782	Q00535	11.2
-CHEMBL1981782	Q05397	11.9
-CHEMBL1981782	Q06187	12
-CHEMBL1981782	Q08881	11.9
-CHEMBL1981782	Q13131	12.5
-CHEMBL1981782	Q13153	11.1
-CHEMBL1981782	Q13188	11.2
-CHEMBL1981782	Q13464	13
-CHEMBL1981782	Q13554	11.2
-CHEMBL1981782	Q13555	11.3
-CHEMBL1981782	Q13557	11.3
-CHEMBL1981782	Q13627	11.9
-CHEMBL1981782	Q13882	11.7
-CHEMBL1981782	Q13976	13.4
-CHEMBL1981782	Q14012	11.4
-CHEMBL1981782	Q14289	11.9
-CHEMBL1981782	Q14680	11.9
-CHEMBL1981782	Q15303	11.5
-CHEMBL1981782	Q16288	12
-CHEMBL1981782	Q16513	12.1
-CHEMBL1981782	Q16620	11.4
-CHEMBL1981782	Q16644	11.1
-CHEMBL1981782	Q7KZI7	11.5
-CHEMBL1981782	Q96GD4	11.9
-CHEMBL1981782	Q96KB5	11.1
-CHEMBL1981782	Q96SB4	11.2
-CHEMBL1981782	Q9H2G2	11.1
-CHEMBL1981782	Q9H2X6	11.6
-CHEMBL1981782	Q9H4B4	11.2
-CHEMBL1981782	Q9HAZ1	12.8
-CHEMBL1981782	Q9HBH9	11.5
-CHEMBL1981782	Q9HCP0	12.4
-CHEMBL1981782	Q9NWZ3	11.1
-CHEMBL1981782	Q9NYL2	11.2
-CHEMBL1981782	Q9P1W9	11.9
-CHEMBL1981782	Q9UM73	12
-CHEMBL1981782	Q9Y6M4	11.6
-CHEMBL1982122	O00311	12
-CHEMBL1982122	O00444	11.5
-CHEMBL1982122	O14757	11.2
-CHEMBL1982122	O14965	11.9
-CHEMBL1982122	O15075	11.1
-CHEMBL1982122	O15264	11.2
-CHEMBL1982122	O15530	11.5
-CHEMBL1982122	O43293	12
-CHEMBL1982122	O60674	11.9
-CHEMBL1982122	O75582	11.8
-CHEMBL1982122	O95819	12.2
-CHEMBL1982122	O96013	11.4
-CHEMBL1982122	O96017	11.9
-CHEMBL1982122	P00519	12.3
-CHEMBL1982122	P00533	11.8
-CHEMBL1982122	P04626	11.9
-CHEMBL1982122	P04629	11.7
-CHEMBL1982122	P06213	11.4
-CHEMBL1982122	P06239	11.7
-CHEMBL1982122	P06241	12.2
-CHEMBL1982122	P06493	11.2
-CHEMBL1982122	P07332	11.8
-CHEMBL1982122	P07333	11.7
-CHEMBL1982122	P07948	11.9
-CHEMBL1982122	P07949	12
-CHEMBL1982122	P08069	11.8
-CHEMBL1982122	P08581	11.6
-CHEMBL1982122	P08922	11.8
-CHEMBL1982122	P10721	12
-CHEMBL1982122	P11309	11.4
-CHEMBL1982122	P11362	11.4
-CHEMBL1982122	P12931	11.8
-CHEMBL1982122	P15735	11.4
-CHEMBL1982122	P17612	13
-CHEMBL1982122	P17948	12.5
-CHEMBL1982122	P22607	11.8
-CHEMBL1982122	P23443	12.2
-CHEMBL1982122	P24941	11.8
-CHEMBL1982122	P27448	11.3
-CHEMBL1982122	P28482	11.3
-CHEMBL1982122	P29317	11.6
-CHEMBL1982122	P29597	11.8
-CHEMBL1982122	P31749	12.5
-CHEMBL1982122	P31751	12.3
-CHEMBL1982122	P35968	11.2
-CHEMBL1982122	P36888	11.7
-CHEMBL1982122	P41743	11.4
-CHEMBL1982122	P43405	11.9
-CHEMBL1982122	P45983	11.6
-CHEMBL1982122	P45984	11.5
-CHEMBL1982122	P48729	11.3
-CHEMBL1982122	P48730	11.7
-CHEMBL1982122	P49137	11.2
-CHEMBL1982122	P49760	11.5
-CHEMBL1982122	P49841	11.3
-CHEMBL1982122	P51617	12.3
-CHEMBL1982122	P51812	12.1
-CHEMBL1982122	P51955	11.1
-CHEMBL1982122	P52333	11.9
-CHEMBL1982122	P53350	11.2
-CHEMBL1982122	P53778	11.3
-CHEMBL1982122	P68400	11.3
-CHEMBL1982122	P78368	11.7
-CHEMBL1982122	Q00535	11.1
-CHEMBL1982122	Q06187	12
-CHEMBL1982122	Q08881	11.9
-CHEMBL1982122	Q13131	11.9
-CHEMBL1982122	Q13153	11.1
-CHEMBL1982122	Q13188	11.2
-CHEMBL1982122	Q13464	13.8001
-CHEMBL1982122	Q13554	11.2
-CHEMBL1982122	Q13555	11.3
-CHEMBL1982122	Q13557	11.3
-CHEMBL1982122	Q13627	13.2
-CHEMBL1982122	Q13976	11.9
-CHEMBL1982122	Q14012	11.4
-CHEMBL1982122	Q14680	11.9
-CHEMBL1982122	Q15303	11.5
-CHEMBL1982122	Q16288	12
-CHEMBL1982122	Q16513	13
-CHEMBL1982122	Q16620	11.4
-CHEMBL1982122	Q16644	11.1
-CHEMBL1982122	Q7KZI7	11.2
-CHEMBL1982122	Q96GD4	11.9
-CHEMBL1982122	Q96KB5	11.1
-CHEMBL1982122	Q96SB4	11.2
-CHEMBL1982122	Q9H2G2	11.1
-CHEMBL1982122	Q9H2X6	12.1
-CHEMBL1982122	Q9H4B4	11.2
-CHEMBL1982122	Q9HAZ1	12.1
-CHEMBL1982122	Q9HBH9	11.3
-CHEMBL1982122	Q9HCP0	12.1
-CHEMBL1982122	Q9NWZ3	11.1
-CHEMBL1982122	Q9NYL2	11.2
-CHEMBL1982122	Q9P1W9	11.9
-CHEMBL1982122	Q9UM73	12
-CHEMBL1982122	Q9Y6M4	11.9
-CHEMBL1982135	O00311	12
-CHEMBL1982135	O00444	12
-CHEMBL1982135	O14757	11.2
-CHEMBL1982135	O14965	12.5
-CHEMBL1982135	O15075	11.1
-CHEMBL1982135	O15264	11.2
-CHEMBL1982135	O15530	11.5
-CHEMBL1982135	O43293	12
-CHEMBL1982135	O43781	11.6
-CHEMBL1982135	O60674	11.9
-CHEMBL1982135	O75116	11.2
-CHEMBL1982135	O75582	11.8
-CHEMBL1982135	O95819	11.8
-CHEMBL1982135	O96013	11.4
-CHEMBL1982135	O96017	11.9
-CHEMBL1982135	P00519	12.3
-CHEMBL1982135	P00533	11.8
-CHEMBL1982135	P04626	11.9
-CHEMBL1982135	P04629	11.7
-CHEMBL1982135	P06213	11.6
-CHEMBL1982135	P06239	12.1
-CHEMBL1982135	P06241	12.2
-CHEMBL1982135	P06493	11.2
-CHEMBL1982135	P07333	11.7
-CHEMBL1982135	P07948	11.9
-CHEMBL1982135	P07949	12
-CHEMBL1982135	P08069	11.8
-CHEMBL1982135	P08581	11.6
-CHEMBL1982135	P08922	11.8
-CHEMBL1982135	P10721	12
-CHEMBL1982135	P11309	11.1
-CHEMBL1982135	P11362	11.6
-CHEMBL1982135	P12931	11.8
-CHEMBL1982135	P15735	11.4
-CHEMBL1982135	P17612	11.2
-CHEMBL1982135	P17948	12.5
-CHEMBL1982135	P22607	11.8
-CHEMBL1982135	P23443	11.3
-CHEMBL1982135	P24941	11.2
-CHEMBL1982135	P27448	11.3
-CHEMBL1982135	P28482	11.2
-CHEMBL1982135	P29317	11.6
-CHEMBL1982135	P29597	11.8
-CHEMBL1982135	P30530	12.3
-CHEMBL1982135	P31749	11.2
-CHEMBL1982135	P31751	11.2
-CHEMBL1982135	P35968	11.9
-CHEMBL1982135	P36888	14.2002
-CHEMBL1982135	P41743	11.4
-CHEMBL1982135	P43405	11.9
-CHEMBL1982135	P45983	11.6
-CHEMBL1982135	P45984	11.5
-CHEMBL1982135	P48729	11.3
-CHEMBL1982135	P48730	11.2
-CHEMBL1982135	P49137	11.2
-CHEMBL1982135	P49760	11.8
-CHEMBL1982135	P49841	11.8
-CHEMBL1982135	P51617	11.2
-CHEMBL1982135	P51812	11.2
-CHEMBL1982135	P51955	11.3
-CHEMBL1982135	P52333	11.9
-CHEMBL1982135	P53350	11.2
-CHEMBL1982135	P53667	12
-CHEMBL1982135	P53778	11.3
-CHEMBL1982135	P68400	11.3
-CHEMBL1982135	P78368	11.5
-CHEMBL1982135	Q00535	11.1
-CHEMBL1982135	Q05397	11.9
-CHEMBL1982135	Q06187	12
-CHEMBL1982135	Q08881	11.9
-CHEMBL1982135	Q13131	11.9
-CHEMBL1982135	Q13153	11.1
-CHEMBL1982135	Q13188	11.2
-CHEMBL1982135	Q13464	11.1
-CHEMBL1982135	Q13554	11.2
-CHEMBL1982135	Q13555	11.3
-CHEMBL1982135	Q13557	11.3
-CHEMBL1982135	Q13627	12.5
-CHEMBL1982135	Q13882	11.7
-CHEMBL1982135	Q13976	11.8
-CHEMBL1982135	Q14012	11.3
-CHEMBL1982135	Q14289	11.9
-CHEMBL1982135	Q14680	11.9
-CHEMBL1982135	Q15303	11.5
-CHEMBL1982135	Q16513	11.2
-CHEMBL1982135	Q16620	11.4
-CHEMBL1982135	Q16644	11.1
-CHEMBL1982135	Q7KZI7	11.2
-CHEMBL1982135	Q96GD4	13.5
-CHEMBL1982135	Q96KB5	11.2
-CHEMBL1982135	Q96SB4	11.2
-CHEMBL1982135	Q9H2G2	12.1
-CHEMBL1982135	Q9H2X6	11.6
-CHEMBL1982135	Q9H4B4	12
-CHEMBL1982135	Q9HAZ1	12.8
-CHEMBL1982135	Q9HBH9	13.1
-CHEMBL1982135	Q9HCP0	11.7
-CHEMBL1982135	Q9NWZ3	11.1
-CHEMBL1982135	Q9NYL2	11.3
-CHEMBL1982135	Q9P1W9	11.9
-CHEMBL1982135	Q9Y6M4	11.3
-CHEMBL1982271	O00311	15.6003
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-CHEMBL1982271	P11309	12.4
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-CHEMBL1982271	P43405	11.9
-CHEMBL1982271	P48729	13.2
-CHEMBL1982271	P49336	14.9013
-CHEMBL1982271	P49760	14.1
-CHEMBL1982271	P49841	12.7
-CHEMBL1982271	P50613	13.5
-CHEMBL1982271	P50750	14.4002
-CHEMBL1982271	P52333	13.1
-CHEMBL1982271	Q00535	14
-CHEMBL1982271	Q13188	12.7
-CHEMBL1982271	Q13464	14.4002
-CHEMBL1982271	Q13557	12.3
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-CHEMBL1982271	Q16513	13.5
-CHEMBL1982271	Q9H2X6	13.6
-CHEMBL1982271	Q9HAZ1	14.799
-CHEMBL1982361	O00311	12.4
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-CHEMBL1982361	O14965	11.9
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-CHEMBL1982361	O43781	11.3
-CHEMBL1982361	O60674	11.9
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-CHEMBL1982361	P45983	11.6
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-CHEMBL1982361	P49137	11.2
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-CHEMBL1982361	Q16288	12
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-CHEMBL1982361	Q9NYL2	11.2
-CHEMBL1982361	Q9P1W9	11.9
-CHEMBL1982361	Q9UM73	12
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-CHEMBL1982383	O00311	12
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-CHEMBL1982383	P48730	14.2002
-CHEMBL1982383	P49137	11.2
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-CHEMBL1982383	Q15303	11.5
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-CHEMBL1982383	Q7KZI7	11.2
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-CHEMBL1982383	Q9HBH9	11.1
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-CHEMBL1982383	Q9NYL2	11.2
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-CHEMBL1982465	O00311	12
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-CHEMBL1982465	O15111	11.5
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-CHEMBL1982465	P00519	13.5
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-CHEMBL1982465	P06241	12.2
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-CHEMBL1982465	P07333	14.2002
-CHEMBL1982465	P07948	13.3
-CHEMBL1982465	P08069	12.1
-CHEMBL1982465	P08581	13.1
-CHEMBL1982465	P10721	14.6003
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-CHEMBL1982465	P11362	13.3
-CHEMBL1982465	P12931	12.3
-CHEMBL1982465	P15735	11.4
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-CHEMBL1982465	P17948	15.1
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-CHEMBL1982465	P30530	14.6003
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-CHEMBL1982465	P35968	14.6003
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-CHEMBL1982465	P48729	11.3
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-CHEMBL1982465	Q7KZI7	12.3
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-CHEMBL1982465	Q9H2X6	11.6
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-CHEMBL1982465	Q9HCP0	11.4
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-CHEMBL1982466	O00311	12
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-CHEMBL1982466	P06241	14.4002
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-CHEMBL1982466	P45983	11.6
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-CHEMBL1982610	Q9UM73	12
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-CHEMBL1982660	O75116	11.2
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-CHEMBL1983268	P45983	11.4
-CHEMBL1983268	P45984	11.5
-CHEMBL1983268	P48729	11.5
-CHEMBL1983268	P49336	11.5
-CHEMBL1983268	P49760	12.1
-CHEMBL1983268	P49841	11.5
-CHEMBL1983268	P50613	12
-CHEMBL1983268	P50750	11.9
-CHEMBL1983268	P51812	12
-CHEMBL1983268	P51955	11.6
-CHEMBL1983268	P52333	12.4
-CHEMBL1983268	P53667	11.6
-CHEMBL1983268	P68400	11.3
-CHEMBL1983268	Q00535	11.6
-CHEMBL1983268	Q02750	11.6
-CHEMBL1983268	Q04759	11.9
-CHEMBL1983268	Q04771	11.5
-CHEMBL1983268	Q04912	12.7
-CHEMBL1983268	Q05397	13.1
-CHEMBL1983268	Q06187	12.9
-CHEMBL1983268	Q07912	13.6
-CHEMBL1983268	Q13131	12.7
-CHEMBL1983268	Q13188	11.8
-CHEMBL1983268	Q13464	12
-CHEMBL1983268	Q13557	11.6
-CHEMBL1983268	Q13627	11.8
-CHEMBL1983268	Q16288	14.9013
-CHEMBL1983268	Q16513	12
-CHEMBL1983268	Q16539	11.5
-CHEMBL1983268	Q16620	14.7003
-CHEMBL1983268	Q8IU85	11.7
-CHEMBL1983268	Q96GD4	12.3
-CHEMBL1983268	Q9H2G2	12.9
-CHEMBL1983268	Q9H2X6	11.9
-CHEMBL1983268	Q9HAZ1	12.8
-CHEMBL1983268	Q9NWZ3	11.1
-CHEMBL1983268	Q9UHD2	11.7
-CHEMBL1983268	Q9UM73	15.1
-CHEMBL1983268	Q9UQM7	11.5
-CHEMBL1983534	O00311	12
-CHEMBL1983534	O00444	11.5
-CHEMBL1983534	O14757	11.2
-CHEMBL1983534	O14965	11.9
-CHEMBL1983534	O15075	11.1
-CHEMBL1983534	O15264	11.2
-CHEMBL1983534	O15530	11.5
-CHEMBL1983534	O43293	12
-CHEMBL1983534	O60674	11.9
-CHEMBL1983534	O75116	14.5001
-CHEMBL1983534	O75582	11.8
-CHEMBL1983534	O95819	12.2
-CHEMBL1983534	O96013	11.4
-CHEMBL1983534	O96017	11.9
-CHEMBL1983534	P00519	12.3
-CHEMBL1983534	P00533	11.8
-CHEMBL1983534	P04626	11.9
-CHEMBL1983534	P04629	11.7
-CHEMBL1983534	P06213	11.4
-CHEMBL1983534	P06239	11.7
-CHEMBL1983534	P06241	12.2
-CHEMBL1983534	P06493	11.2
-CHEMBL1983534	P07332	11.8
-CHEMBL1983534	P07333	11.7
-CHEMBL1983534	P07948	12.2
-CHEMBL1983534	P07949	12
-CHEMBL1983534	P08069	11.8
-CHEMBL1983534	P08581	11.6
-CHEMBL1983534	P08922	11.8
-CHEMBL1983534	P10721	12
-CHEMBL1983534	P11309	11.1
-CHEMBL1983534	P11362	11.4
-CHEMBL1983534	P12931	11.8
-CHEMBL1983534	P15735	11.4
-CHEMBL1983534	P17612	12.8
-CHEMBL1983534	P17948	12.5
-CHEMBL1983534	P22607	11.8
-CHEMBL1983534	P23443	12.4
-CHEMBL1983534	P24941	11.2
-CHEMBL1983534	P27448	11.3
-CHEMBL1983534	P28482	11.2
-CHEMBL1983534	P29317	11.6
-CHEMBL1983534	P29597	11.8
-CHEMBL1983534	P31749	11.6
-CHEMBL1983534	P31751	11.2
-CHEMBL1983534	P35968	11.2
-CHEMBL1983534	P36888	12
-CHEMBL1983534	P41743	11.4
-CHEMBL1983534	P43405	11.9
-CHEMBL1983534	P45983	11.6
-CHEMBL1983534	P45984	11.5
-CHEMBL1983534	P48729	11.3
-CHEMBL1983534	P48730	11.4
-CHEMBL1983534	P49137	11.2
-CHEMBL1983534	P49760	12.7
-CHEMBL1983534	P49841	11.3
-CHEMBL1983534	P51617	12.1
-CHEMBL1983534	P51812	11.2
-CHEMBL1983534	P51955	11.1
-CHEMBL1983534	P52333	11.9
-CHEMBL1983534	P53350	11.2
-CHEMBL1983534	P53778	11.3
-CHEMBL1983534	P68400	11.3
-CHEMBL1983534	P78368	11.2
-CHEMBL1983534	Q00535	11.1
-CHEMBL1983534	Q06187	12
-CHEMBL1983534	Q08881	11.9
-CHEMBL1983534	Q13131	11.9
-CHEMBL1983534	Q13153	11.1
-CHEMBL1983534	Q13188	11.2
-CHEMBL1983534	Q13464	13.2
-CHEMBL1983534	Q13554	11.2
-CHEMBL1983534	Q13555	11.3
-CHEMBL1983534	Q13557	11.3
-CHEMBL1983534	Q13627	14.3
-CHEMBL1983534	Q13976	11.8
-CHEMBL1983534	Q14012	11.4
-CHEMBL1983534	Q14680	11.9
-CHEMBL1983534	Q15303	11.5
-CHEMBL1983534	Q16288	12
-CHEMBL1983534	Q16513	12.9
-CHEMBL1983534	Q16620	11.4
-CHEMBL1983534	Q16644	11.1
-CHEMBL1983534	Q7KZI7	11.2
-CHEMBL1983534	Q96GD4	11.8
-CHEMBL1983534	Q96KB5	11.1
-CHEMBL1983534	Q96SB4	11.2
-CHEMBL1983534	Q9H2G2	11.1
-CHEMBL1983534	Q9H2X6	11.6
-CHEMBL1983534	Q9H4B4	11.2
-CHEMBL1983534	Q9HAZ1	13.6
-CHEMBL1983534	Q9HBH9	11.7
-CHEMBL1983534	Q9HCP0	11.5
-CHEMBL1983534	Q9NWZ3	11.1
-CHEMBL1983534	Q9NYL2	11.2
-CHEMBL1983534	Q9P1W9	11.9
-CHEMBL1983534	Q9UM73	12
-CHEMBL1983534	Q9Y6M4	11.3
-CHEMBL1983589	O00311	14.9996
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-CHEMBL1983589	O75116	14.6003
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-CHEMBL1983589	P17612	13.2
-CHEMBL1983589	P24941	12.5
-CHEMBL1983589	P36888	13.6
-CHEMBL1983589	P43405	11.9
-CHEMBL1983589	P48729	12.4
-CHEMBL1983589	P49336	11.6
-CHEMBL1983589	P49760	12.7
-CHEMBL1983589	P49841	12.2
-CHEMBL1983589	P50613	11.5
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-CHEMBL1983595	O00311	15.2002
-CHEMBL1983595	O43293	12.7
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-CHEMBL1983945	Q05397	11.5
-CHEMBL1983945	Q06187	11.5
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-CHEMBL1983945	Q7KZI7	11.7
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-CHEMBL1983945	Q9H2X6	11.6
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-CHEMBL1983963	P45983	11.6
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-CHEMBL1984191	O00311	12
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-CHEMBL1984191	Q9UM73	12
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-CHEMBL1984700	Q9HCP0	11.3
-CHEMBL1984700	Q9NWZ3	11.1
-CHEMBL1984700	Q9NYL2	11.2
-CHEMBL1984700	Q9P1W9	11.9
-CHEMBL1984700	Q9Y6M4	11.4
-CHEMBL1984711	O00311	12
-CHEMBL1984711	O00444	12.5
-CHEMBL1984711	O14757	11.2
-CHEMBL1984711	O14920	11.6
-CHEMBL1984711	O14965	12.3
-CHEMBL1984711	O15075	11.1
-CHEMBL1984711	O15111	11.5
-CHEMBL1984711	O15264	11.2
-CHEMBL1984711	O15530	11.5
-CHEMBL1984711	O43293	12
-CHEMBL1984711	O43781	11.3
-CHEMBL1984711	O60674	12.5
-CHEMBL1984711	O75116	11.2
-CHEMBL1984711	O75582	11.8
-CHEMBL1984711	O95819	11.4
-CHEMBL1984711	O96013	12.1
-CHEMBL1984711	O96017	11.4
-CHEMBL1984711	P00519	12.3
-CHEMBL1984711	P00533	12.5
-CHEMBL1984711	P04626	11.9
-CHEMBL1984711	P04629	11.9
-CHEMBL1984711	P06213	13.5
-CHEMBL1984711	P06239	14.2002
-CHEMBL1984711	P06241	13.9
-CHEMBL1984711	P06493	11.5
-CHEMBL1984711	P07333	13.7
-CHEMBL1984711	P07948	13.2
-CHEMBL1984711	P08069	12.8
-CHEMBL1984711	P08581	11.6
-CHEMBL1984711	P10721	12
-CHEMBL1984711	P11309	11.1
-CHEMBL1984711	P11362	11.4
-CHEMBL1984711	P12931	13.4
-CHEMBL1984711	P15735	11.4
-CHEMBL1984711	P17612	11.2
-CHEMBL1984711	P17948	12.8
-CHEMBL1984711	P22607	11.8
-CHEMBL1984711	P23443	11.3
-CHEMBL1984711	P24941	11.2
-CHEMBL1984711	P27448	11.5
-CHEMBL1984711	P28482	11.2
-CHEMBL1984711	P29317	13
-CHEMBL1984711	P29597	11.8
-CHEMBL1984711	P30530	12.1
-CHEMBL1984711	P31749	11.2
-CHEMBL1984711	P31751	11.2
-CHEMBL1984711	P35968	13.3
-CHEMBL1984711	P36888	12.8
-CHEMBL1984711	P45983	13.4
-CHEMBL1984711	P45984	12.4
-CHEMBL1984711	P48729	11.3
-CHEMBL1984711	P48730	11.2
-CHEMBL1984711	P49137	11.2
-CHEMBL1984711	P49760	11.6
-CHEMBL1984711	P49841	11.7
-CHEMBL1984711	P51617	12
-CHEMBL1984711	P51812	11.2
-CHEMBL1984711	P51955	11.2
-CHEMBL1984711	P52333	11.9
-CHEMBL1984711	P53350	11.2
-CHEMBL1984711	P53667	12.3
-CHEMBL1984711	P53778	11.5
-CHEMBL1984711	P68400	11.5
-CHEMBL1984711	P78368	11.2
-CHEMBL1984711	Q00535	11.1
-CHEMBL1984711	Q05397	13.1
-CHEMBL1984711	Q08881	12.9
-CHEMBL1984711	Q13131	11.3
-CHEMBL1984711	Q13153	11.3
-CHEMBL1984711	Q13188	11.2
-CHEMBL1984711	Q13464	11.1
-CHEMBL1984711	Q13554	11.2
-CHEMBL1984711	Q13555	11.3
-CHEMBL1984711	Q13557	11.3
-CHEMBL1984711	Q13627	11.6
-CHEMBL1984711	Q13976	11.8
-CHEMBL1984711	Q14012	11.3
-CHEMBL1984711	Q14289	13.5
-CHEMBL1984711	Q14680	11.9
-CHEMBL1984711	Q15303	11.5
-CHEMBL1984711	Q16513	11.2
-CHEMBL1984711	Q16620	12.1
-CHEMBL1984711	Q16644	11.1
-CHEMBL1984711	Q7KZI7	11.5
-CHEMBL1984711	Q96GD4	12
-CHEMBL1984711	Q96KB5	11.1
-CHEMBL1984711	Q96RG2	11.9
-CHEMBL1984711	Q96SB4	11.2
-CHEMBL1984711	Q9H2G2	12.4
-CHEMBL1984711	Q9H2X6	11.6
-CHEMBL1984711	Q9H4B4	11.7
-CHEMBL1984711	Q9HAZ1	11.8
-CHEMBL1984711	Q9HBH9	11.3
-CHEMBL1984711	Q9HCP0	11.3
-CHEMBL1984711	Q9NWZ3	11.7
-CHEMBL1984711	Q9NYL2	11.5
-CHEMBL1984711	Q9P1W9	11.9
-CHEMBL1985074	O00311	12
-CHEMBL1985074	O00444	11.5
-CHEMBL1985074	O14757	11.2
-CHEMBL1985074	O14965	11.9
-CHEMBL1985074	O15075	11.1
-CHEMBL1985074	O15264	11.2
-CHEMBL1985074	O15530	11.5
-CHEMBL1985074	O43293	12.4
-CHEMBL1985074	O43781	12.3
-CHEMBL1985074	O60674	11.9
-CHEMBL1985074	O75116	11.2
-CHEMBL1985074	O75582	11.8
-CHEMBL1985074	O95819	11.2
-CHEMBL1985074	O96013	11.4
-CHEMBL1985074	O96017	11.9
-CHEMBL1985074	P00533	11.8
-CHEMBL1985074	P04626	11.9
-CHEMBL1985074	P04629	11.7
-CHEMBL1985074	P06213	11.4
-CHEMBL1985074	P06239	11.7
-CHEMBL1985074	P06493	11.2
-CHEMBL1985074	P07332	11.8
-CHEMBL1985074	P07333	11.7
-CHEMBL1985074	P07948	11.9
-CHEMBL1985074	P07949	12
-CHEMBL1985074	P08069	11.8
-CHEMBL1985074	P08581	11.6
-CHEMBL1985074	P08922	11.8
-CHEMBL1985074	P10721	12
-CHEMBL1985074	P11309	13.1
-CHEMBL1985074	P11362	11.4
-CHEMBL1985074	P12931	11.8
-CHEMBL1985074	P15735	11.4
-CHEMBL1985074	P17612	11.2
-CHEMBL1985074	P22607	11.8
-CHEMBL1985074	P23443	11.3
-CHEMBL1985074	P24941	11.2
-CHEMBL1985074	P27448	11.3
-CHEMBL1985074	P28482	11.2
-CHEMBL1985074	P29317	11.6
-CHEMBL1985074	P29597	11.8
-CHEMBL1985074	P30530	11.8
-CHEMBL1985074	P31749	11.2
-CHEMBL1985074	P31751	11.2
-CHEMBL1985074	P35968	11.2
-CHEMBL1985074	P36888	11.7
-CHEMBL1985074	P41743	11.4
-CHEMBL1985074	P43405	11.9
-CHEMBL1985074	P45983	11.6
-CHEMBL1985074	P45984	11.5
-CHEMBL1985074	P48729	11.7
-CHEMBL1985074	P48730	11.2
-CHEMBL1985074	P49137	11.2
-CHEMBL1985074	P49760	11.7
-CHEMBL1985074	P49841	12.5
-CHEMBL1985074	P51617	11.2
-CHEMBL1985074	P51812	11.2
-CHEMBL1985074	P51955	11.1
-CHEMBL1985074	P52333	11.9
-CHEMBL1985074	P53350	11.2
-CHEMBL1985074	P53667	11.1
-CHEMBL1985074	P53778	11.4
-CHEMBL1985074	P68400	12.4
-CHEMBL1985074	P78368	11.2
-CHEMBL1985074	Q00535	11.1
-CHEMBL1985074	Q05397	11.9
-CHEMBL1985074	Q06187	12
-CHEMBL1985074	Q08881	11.9
-CHEMBL1985074	Q13131	12.5
-CHEMBL1985074	Q13153	11.1
-CHEMBL1985074	Q13188	11.2
-CHEMBL1985074	Q13464	11.1
-CHEMBL1985074	Q13554	11.2
-CHEMBL1985074	Q13555	11.3
-CHEMBL1985074	Q13557	11.3
-CHEMBL1985074	Q13627	11.4
-CHEMBL1985074	Q13882	11.7
-CHEMBL1985074	Q13976	11.8
-CHEMBL1985074	Q14012	11.4
-CHEMBL1985074	Q14289	11.9
-CHEMBL1985074	Q14680	11.9
-CHEMBL1985074	Q15303	11.5
-CHEMBL1985074	Q16288	12
-CHEMBL1985074	Q16513	11.2
-CHEMBL1985074	Q16620	11.4
-CHEMBL1985074	Q16644	11.1
-CHEMBL1985074	Q7KZI7	11.2
-CHEMBL1985074	Q96GD4	11.3
-CHEMBL1985074	Q96KB5	11.1
-CHEMBL1985074	Q96SB4	11.2
-CHEMBL1985074	Q9H2G2	11.1
-CHEMBL1985074	Q9H2X6	11.9
-CHEMBL1985074	Q9H4B4	11.2
-CHEMBL1985074	Q9HAZ1	12.2
-CHEMBL1985074	Q9HBH9	11.1
-CHEMBL1985074	Q9HCP0	11.3
-CHEMBL1985074	Q9NWZ3	11.1
-CHEMBL1985074	Q9NYL2	11.4
-CHEMBL1985074	Q9P1W9	11.9
-CHEMBL1985074	Q9UM73	12
-CHEMBL1985074	Q9Y6M4	11.3
-CHEMBL1985092	O00311	12
-CHEMBL1985092	O00444	11.6
-CHEMBL1985092	O14757	11.2
-CHEMBL1985092	O14965	11.9
-CHEMBL1985092	O15075	11.1
-CHEMBL1985092	O15264	11.2
-CHEMBL1985092	O15530	11.5
-CHEMBL1985092	O43293	12
-CHEMBL1985092	O43781	12.1
-CHEMBL1985092	O60674	11.9
-CHEMBL1985092	O75116	13.3
-CHEMBL1985092	O95819	12.1
-CHEMBL1985092	O96013	11.4
-CHEMBL1985092	O96017	11.9
-CHEMBL1985092	P00519	12.3
-CHEMBL1985092	P00533	12
-CHEMBL1985092	P04626	11.9
-CHEMBL1985092	P04629	11.7
-CHEMBL1985092	P06213	11.4
-CHEMBL1985092	P06239	11.7
-CHEMBL1985092	P06241	12.2
-CHEMBL1985092	P06493	11.2
-CHEMBL1985092	P07332	11.8
-CHEMBL1985092	P07333	11.7
-CHEMBL1985092	P07948	11.9
-CHEMBL1985092	P07949	12.6
-CHEMBL1985092	P08069	11.8
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-CHEMBL1985092	P08922	11.8
-CHEMBL1985092	P10721	12
-CHEMBL1985092	P11309	11.2
-CHEMBL1985092	P11362	11.4
-CHEMBL1985092	P12931	11.8
-CHEMBL1985092	P15735	11.4
-CHEMBL1985092	P17612	11.7
-CHEMBL1985092	P22607	11.8
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-CHEMBL1985092	P24941	11.6
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-CHEMBL1985092	P29597	11.8
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-CHEMBL1985092	P35968	11.2
-CHEMBL1985092	P36888	11.7
-CHEMBL1985092	P41743	11.4
-CHEMBL1985092	P43405	12.1
-CHEMBL1985092	P45983	11.6
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-CHEMBL1985092	P48730	11.7
-CHEMBL1985092	P49137	11.2
-CHEMBL1985092	P49760	11.5
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-CHEMBL1985092	P68400	11.3
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-CHEMBL1985092	Q06187	12
-CHEMBL1985092	Q08881	11.9
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-CHEMBL1985092	Q13188	11.4
-CHEMBL1985092	Q13464	12.8
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-CHEMBL1985092	Q13882	11.7
-CHEMBL1985092	Q13976	11.9
-CHEMBL1985092	Q14012	11.6
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-CHEMBL1985092	Q15303	11.5
-CHEMBL1985092	Q16288	12
-CHEMBL1985092	Q16513	12.4
-CHEMBL1985092	Q16620	11.4
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-CHEMBL1985092	Q7KZI7	11.6
-CHEMBL1985092	Q96GD4	11.4
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-CHEMBL1985092	Q96SB4	12
-CHEMBL1985092	Q9H2G2	11.1
-CHEMBL1985092	Q9H2X6	11.6
-CHEMBL1985092	Q9H4B4	11.3
-CHEMBL1985092	Q9HAZ1	12.4
-CHEMBL1985092	Q9HBH9	12
-CHEMBL1985092	Q9HCP0	11.7
-CHEMBL1985092	Q9NWZ3	11.2
-CHEMBL1985092	Q9NYL2	11.7
-CHEMBL1985092	Q9P1W9	11.9
-CHEMBL1985092	Q9UM73	12
-CHEMBL1985092	Q9Y6M4	11.3
-CHEMBL1985095	O00311	13
-CHEMBL1985095	O00444	12.8
-CHEMBL1985095	O14757	11.2
-CHEMBL1985095	O14965	12
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-CHEMBL1985095	O15264	12.2
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-CHEMBL1985095	O43293	12.1
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-CHEMBL1985095	O60674	11.9
-CHEMBL1985095	O75116	12.6
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-CHEMBL1985095	Q16288	12
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-CHEMBL1985095	Q7KZI7	12.8
-CHEMBL1985095	Q96GD4	11.5
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-CHEMBL1985095	Q9H2G2	11.9
-CHEMBL1985095	Q9H2X6	11.6
-CHEMBL1985095	Q9H4B4	11.2
-CHEMBL1985095	Q9HAZ1	13.7
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-CHEMBL1985095	Q9HCP0	11.3
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-CHEMBL1985095	Q9NYL2	11.2
-CHEMBL1985095	Q9P1W9	11.9
-CHEMBL1985095	Q9UM73	12
-CHEMBL1985095	Q9Y6M4	11.3
-CHEMBL1985153	O00311	13.6
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-CHEMBL1985153	Q9H2X6	11.6
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-CHEMBL1985406	O00311	12
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-CHEMBL1985406	P00519	12.3
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-CHEMBL1985406	P06213	11.4
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-CHEMBL1985406	P43405	11.9
-CHEMBL1985406	P45983	12.6
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-CHEMBL1985406	P49137	11.2
-CHEMBL1985406	P49336	11.9
-CHEMBL1985406	P49760	13.1
-CHEMBL1985406	P49841	14.7003
-CHEMBL1985406	P50613	11.9
-CHEMBL1985406	P51617	11.2
-CHEMBL1985406	P51812	11.2
-CHEMBL1985406	P51955	11.1
-CHEMBL1985406	P52333	11.9
-CHEMBL1985406	P53350	11.2
-CHEMBL1985406	P53667	11.1
-CHEMBL1985406	P53778	11.4
-CHEMBL1985406	P68400	11.3
-CHEMBL1985406	P78368	11.2
-CHEMBL1985406	Q00535	13.6
-CHEMBL1985406	Q05397	11.9
-CHEMBL1985406	Q06187	12
-CHEMBL1985406	Q08881	11.9
-CHEMBL1985406	Q13131	12
-CHEMBL1985406	Q13153	11.1
-CHEMBL1985406	Q13188	11.2
-CHEMBL1985406	Q13464	11.1
-CHEMBL1985406	Q13554	11.5
-CHEMBL1985406	Q13555	11.5
-CHEMBL1985406	Q13557	11.3
-CHEMBL1985406	Q13627	13.2
-CHEMBL1985406	Q13882	11.7
-CHEMBL1985406	Q13976	11.8
-CHEMBL1985406	Q14012	11.6
-CHEMBL1985406	Q14289	11.9
-CHEMBL1985406	Q14680	11.9
-CHEMBL1985406	Q16288	12
-CHEMBL1985406	Q16513	11.2
-CHEMBL1985406	Q16620	11.4
-CHEMBL1985406	Q16644	11.1
-CHEMBL1985406	Q7KZI7	11.7
-CHEMBL1985406	Q96GD4	11.5
-CHEMBL1985406	Q96KB5	11.1
-CHEMBL1985406	Q96RG2	11.9
-CHEMBL1985406	Q96SB4	11.2
-CHEMBL1985406	Q9H2G2	11.4
-CHEMBL1985406	Q9H2X6	11.6
-CHEMBL1985406	Q9H4B4	11.2
-CHEMBL1985406	Q9HAZ1	13.8001
-CHEMBL1985406	Q9HBH9	11.1
-CHEMBL1985406	Q9HCP0	11.3
-CHEMBL1985406	Q9NWZ3	11.1
-CHEMBL1985406	Q9NYL2	11.2
-CHEMBL1985406	Q9P1W9	11.9
-CHEMBL1985406	Q9UHD2	11.9
-CHEMBL1985406	Q9UM73	12
-CHEMBL1985406	Q9Y6M4	11.3
-CHEMBL1985723	O00311	14.3
-CHEMBL1985723	O43293	13.9
-CHEMBL1985723	O60674	11.6
-CHEMBL1985723	O75116	12.2
-CHEMBL1985723	O95819	12.9
-CHEMBL1985723	O96013	12.6
-CHEMBL1985723	P11309	12.5
-CHEMBL1985723	P17612	13.8001
-CHEMBL1985723	P24941	12.4
-CHEMBL1985723	P36888	14
-CHEMBL1985723	P43405	11.9
-CHEMBL1985723	P48729	11.9
-CHEMBL1985723	P49336	13.7
-CHEMBL1985723	P49760	13.6
-CHEMBL1985723	P49841	11.5
-CHEMBL1985723	P50613	12.9
-CHEMBL1985723	P50750	13.1
-CHEMBL1985723	P51812	12.2
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-CHEMBL1985723	Q00535	12.6
-CHEMBL1985723	Q13188	12.6
-CHEMBL1985723	Q13464	13.7
-CHEMBL1985723	Q13557	12.4
-CHEMBL1985723	Q13627	13.3
-CHEMBL1985723	Q14680	14.3
-CHEMBL1985723	Q16513	13.8001
-CHEMBL1985723	Q9H2X6	12.9
-CHEMBL1985723	Q9HAZ1	14.4002
-CHEMBL1986139	O00311	12
-CHEMBL1986139	O00444	11.5
-CHEMBL1986139	O14757	11.2
-CHEMBL1986139	O14965	11.9
-CHEMBL1986139	O15075	11.1
-CHEMBL1986139	O15264	11.2
-CHEMBL1986139	O15530	11.5
-CHEMBL1986139	O43293	12
-CHEMBL1986139	O43781	11.7
-CHEMBL1986139	O60674	11.9
-CHEMBL1986139	O75116	11.2
-CHEMBL1986139	O95819	11.3
-CHEMBL1986139	O96013	11.4
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-CHEMBL1986139	P00519	12.3
-CHEMBL1986139	P00533	12.6
-CHEMBL1986139	P04626	11.9
-CHEMBL1986139	P04629	11.7
-CHEMBL1986139	P06213	11.4
-CHEMBL1986139	P06239	11.7
-CHEMBL1986139	P06241	12.2
-CHEMBL1986139	P06493	11.2
-CHEMBL1986139	P07332	11.8
-CHEMBL1986139	P07333	11.7
-CHEMBL1986139	P07948	11.9
-CHEMBL1986139	P07949	12
-CHEMBL1986139	P08069	11.8
-CHEMBL1986139	P08581	11.6
-CHEMBL1986139	P08922	11.8
-CHEMBL1986139	P10721	12
-CHEMBL1986139	P11309	11.2
-CHEMBL1986139	P11362	11.4
-CHEMBL1986139	P12931	11.8
-CHEMBL1986139	P15735	11.4
-CHEMBL1986139	P17612	11.2
-CHEMBL1986139	P17948	12.5
-CHEMBL1986139	P22607	11.8
-CHEMBL1986139	P23443	11.3
-CHEMBL1986139	P24941	11.2
-CHEMBL1986139	P27448	11.3
-CHEMBL1986139	P28482	11.2
-CHEMBL1986139	P29317	11.6
-CHEMBL1986139	P29597	11.8
-CHEMBL1986139	P30530	11.8
-CHEMBL1986139	P31749	11.2
-CHEMBL1986139	P31751	11.2
-CHEMBL1986139	P35968	11.2
-CHEMBL1986139	P36888	11.7
-CHEMBL1986139	P41743	11.4
-CHEMBL1986139	P43405	11.9
-CHEMBL1986139	P45983	11.6
-CHEMBL1986139	P45984	11.5
-CHEMBL1986139	P48729	11.3
-CHEMBL1986139	P48730	11.2
-CHEMBL1986139	P49137	11.2
-CHEMBL1986139	P49760	11.4
-CHEMBL1986139	P49841	11.3
-CHEMBL1986139	P51617	11.2
-CHEMBL1986139	P51812	11.2
-CHEMBL1986139	P51955	11.1
-CHEMBL1986139	P52333	11.9
-CHEMBL1986139	P53350	11.2
-CHEMBL1986139	P53667	11.1
-CHEMBL1986139	P53778	11.3
-CHEMBL1986139	P68400	11.8
-CHEMBL1986139	P78368	11.2
-CHEMBL1986139	Q00535	11.1
-CHEMBL1986139	Q05397	11.9
-CHEMBL1986139	Q06187	12
-CHEMBL1986139	Q08881	11.9
-CHEMBL1986139	Q13131	11.9
-CHEMBL1986139	Q13153	11.1
-CHEMBL1986139	Q13188	11.2
-CHEMBL1986139	Q13464	11.1
-CHEMBL1986139	Q13554	11.2
-CHEMBL1986139	Q13555	11.3
-CHEMBL1986139	Q13557	11.3
-CHEMBL1986139	Q13627	11.3
-CHEMBL1986139	Q13882	11.7
-CHEMBL1986139	Q13976	11.8
-CHEMBL1986139	Q14012	11.4
-CHEMBL1986139	Q14289	11.9
-CHEMBL1986139	Q14680	11.9
-CHEMBL1986139	Q15303	11.5
-CHEMBL1986139	Q16288	12
-CHEMBL1986139	Q16513	11.2
-CHEMBL1986139	Q16620	11.4
-CHEMBL1986139	Q16644	11.1
-CHEMBL1986139	Q7KZI7	11.2
-CHEMBL1986139	Q96GD4	11.7
-CHEMBL1986139	Q96KB5	11.1
-CHEMBL1986139	Q96SB4	11.2
-CHEMBL1986139	Q9H2G2	11.1
-CHEMBL1986139	Q9H2X6	11.6
-CHEMBL1986139	Q9H4B4	11.2
-CHEMBL1986139	Q9HAZ1	12.3
-CHEMBL1986139	Q9HBH9	12.1
-CHEMBL1986139	Q9HCP0	13.8001
-CHEMBL1986139	Q9NWZ3	11.1
-CHEMBL1986139	Q9NYL2	11.2
-CHEMBL1986139	Q9P1W9	11.9
-CHEMBL1986139	Q9UM73	12
-CHEMBL1986139	Q9Y6M4	11.3
-CHEMBL1986186	O00311	12.3
-CHEMBL1986186	O00444	11.8
-CHEMBL1986186	O14757	11.2
-CHEMBL1986186	O14920	11.6
-CHEMBL1986186	O14965	11.4
-CHEMBL1986186	O15075	11.1
-CHEMBL1986186	O15111	11.5
-CHEMBL1986186	O15264	11.2
-CHEMBL1986186	O15530	11.5
-CHEMBL1986186	O43293	13.2
-CHEMBL1986186	O43781	11.3
-CHEMBL1986186	O60674	11.9
-CHEMBL1986186	O75116	13.2
-CHEMBL1986186	O75582	11.8
-CHEMBL1986186	O95819	11.1
-CHEMBL1986186	O96013	11.4
-CHEMBL1986186	O96017	12.4
-CHEMBL1986186	P00533	11.8
-CHEMBL1986186	P04626	11.9
-CHEMBL1986186	P04629	11.7
-CHEMBL1986186	P06213	11.4
-CHEMBL1986186	P06239	11.7
-CHEMBL1986186	P06241	12.2
-CHEMBL1986186	P06493	11.2
-CHEMBL1986186	P07332	11.8
-CHEMBL1986186	P07333	11.7
-CHEMBL1986186	P07948	11.9
-CHEMBL1986186	P07949	12
-CHEMBL1986186	P08069	12.1
-CHEMBL1986186	P08581	11.6
-CHEMBL1986186	P08922	11.8
-CHEMBL1986186	P10721	12
-CHEMBL1986186	P11309	11.4
-CHEMBL1986186	P11362	11.4
-CHEMBL1986186	P12931	11.5
-CHEMBL1986186	P15735	11.4
-CHEMBL1986186	P17612	11.2
-CHEMBL1986186	P22607	11.8
-CHEMBL1986186	P23443	11.3
-CHEMBL1986186	P24941	11.2
-CHEMBL1986186	P27448	11.3
-CHEMBL1986186	P28482	11.2
-CHEMBL1986186	P29317	11.6
-CHEMBL1986186	P29597	11.8
-CHEMBL1986186	P30530	11.8
-CHEMBL1986186	P31749	11.2
-CHEMBL1986186	P31751	11.2
-CHEMBL1986186	P35968	11.2
-CHEMBL1986186	P36888	11.7
-CHEMBL1986186	P43405	11.9
-CHEMBL1986186	P45983	11.6
-CHEMBL1986186	P45984	11.5
-CHEMBL1986186	P48729	11.3
-CHEMBL1986186	P48730	11.2
-CHEMBL1986186	P49137	11.2
-CHEMBL1986186	P49760	11.2
-CHEMBL1986186	P49841	11.7
-CHEMBL1986186	P51617	11.2
-CHEMBL1986186	P51812	11.4
-CHEMBL1986186	P51955	11.1
-CHEMBL1986186	P52333	11.9
-CHEMBL1986186	P53350	11.4
-CHEMBL1986186	P53667	11.1
-CHEMBL1986186	P53778	11.3
-CHEMBL1986186	P68400	11.3
-CHEMBL1986186	P78368	12.1
-CHEMBL1986186	Q00535	11.1
-CHEMBL1986186	Q05397	11.9
-CHEMBL1986186	Q06187	12
-CHEMBL1986186	Q08881	11.9
-CHEMBL1986186	Q13131	11.2
-CHEMBL1986186	Q13153	11.1
-CHEMBL1986186	Q13188	11.2
-CHEMBL1986186	Q13464	12.6
-CHEMBL1986186	Q13554	11.2
-CHEMBL1986186	Q13555	11.3
-CHEMBL1986186	Q13557	11.3
-CHEMBL1986186	Q13627	11.3
-CHEMBL1986186	Q13882	11.7
-CHEMBL1986186	Q13976	11.8
-CHEMBL1986186	Q14012	11.3
-CHEMBL1986186	Q14289	11.9
-CHEMBL1986186	Q14680	11.9
-CHEMBL1986186	Q15303	11.5
-CHEMBL1986186	Q16288	12
-CHEMBL1986186	Q16513	11.2
-CHEMBL1986186	Q16620	11.4
-CHEMBL1986186	Q16644	11.1
-CHEMBL1986186	Q7KZI7	11.4
-CHEMBL1986186	Q96GD4	11.3
-CHEMBL1986186	Q96KB5	11.1
-CHEMBL1986186	Q96SB4	11.2
-CHEMBL1986186	Q9H2G2	11.1
-CHEMBL1986186	Q9H2X6	11.6
-CHEMBL1986186	Q9H4B4	12.1
-CHEMBL1986186	Q9HAZ1	11.8
-CHEMBL1986186	Q9HBH9	12.4
-CHEMBL1986186	Q9HCP0	12.5
-CHEMBL1986186	Q9NWZ3	11.1
-CHEMBL1986186	Q9NYL2	11.2
-CHEMBL1986186	Q9P1W9	11.9
-CHEMBL1986186	Q9UM73	12
-CHEMBL1986186	Q9Y6M4	12.4
-CHEMBL1986263	O00311	13.7
-CHEMBL1986263	O00444	12.9
-CHEMBL1986263	O14757	11.2
-CHEMBL1986263	O14920	11.8
-CHEMBL1986263	O14965	13.5
-CHEMBL1986263	O15075	11.1
-CHEMBL1986263	O15111	12.7
-CHEMBL1986263	O15264	12.3
-CHEMBL1986263	O15530	11.5
-CHEMBL1986263	O43293	12.4
-CHEMBL1986263	O43781	12.1
-CHEMBL1986263	O60674	13.2
-CHEMBL1986263	O75116	12
-CHEMBL1986263	O75582	11.8
-CHEMBL1986263	O95819	13.5
-CHEMBL1986263	O96013	11.5
-CHEMBL1986263	O96017	12.3
-CHEMBL1986263	P00519	12.3
-CHEMBL1986263	P00533	11.8
-CHEMBL1986263	P04626	11.9
-CHEMBL1986263	P04629	11.7
-CHEMBL1986263	P06213	11.5
-CHEMBL1986263	P06239	11.7
-CHEMBL1986263	P06241	12.2
-CHEMBL1986263	P06493	13.8001
-CHEMBL1986263	P07332	13
-CHEMBL1986263	P07333	12.5
-CHEMBL1986263	P07948	11.9
-CHEMBL1986263	P07949	12.2
-CHEMBL1986263	P08069	11.8
-CHEMBL1986263	P08581	11.6
-CHEMBL1986263	P08922	12.9
-CHEMBL1986263	P10721	12
-CHEMBL1986263	P11309	11.2
-CHEMBL1986263	P11362	12
-CHEMBL1986263	P12931	11.8
-CHEMBL1986263	P15735	11.7
-CHEMBL1986263	P17612	11.2
-CHEMBL1986263	P17948	12.8
-CHEMBL1986263	P22607	12.2
-CHEMBL1986263	P23443	11.6
-CHEMBL1986263	P24941	13.8001
-CHEMBL1986263	P27448	12.2
-CHEMBL1986263	P28482	12
-CHEMBL1986263	P29317	11.6
-CHEMBL1986263	P29597	12.4
-CHEMBL1986263	P30530	12.2
-CHEMBL1986263	P31749	11.2
-CHEMBL1986263	P31751	11.2
-CHEMBL1986263	P35968	12.1
-CHEMBL1986263	P36888	12.7
-CHEMBL1986263	P41743	11.4
-CHEMBL1986263	P43405	13.2
-CHEMBL1986263	P45983	12.8
-CHEMBL1986263	P45984	12.7
-CHEMBL1986263	P48729	12.1
-CHEMBL1986263	P48730	12.5
-CHEMBL1986263	P49137	11.2
-CHEMBL1986263	P49336	12.2
-CHEMBL1986263	P49760	14.4002
-CHEMBL1986263	P49841	14
-CHEMBL1986263	P51617	12.9
-CHEMBL1986263	P51812	11.5
-CHEMBL1986263	P51955	12.1
-CHEMBL1986263	P52333	12.4
-CHEMBL1986263	P53350	11.2
-CHEMBL1986263	P53667	12.1
-CHEMBL1986263	P53778	12.4
-CHEMBL1986263	P68400	11.6
-CHEMBL1986263	P78368	13.3
-CHEMBL1986263	Q00535	14
-CHEMBL1986263	Q05397	11.9
-CHEMBL1986263	Q06187	12
-CHEMBL1986263	Q08881	11.9
-CHEMBL1986263	Q13131	12
-CHEMBL1986263	Q13153	11.1
-CHEMBL1986263	Q13188	12
-CHEMBL1986263	Q13464	12.1
-CHEMBL1986263	Q13554	11.5
-CHEMBL1986263	Q13555	12.6
-CHEMBL1986263	Q13557	12.4
-CHEMBL1986263	Q13627	13.5
-CHEMBL1986263	Q13882	11.7
-CHEMBL1986263	Q13976	11.8
-CHEMBL1986263	Q14012	12.2
-CHEMBL1986263	Q14289	11.9
-CHEMBL1986263	Q14680	12
-CHEMBL1986263	Q15303	11.5
-CHEMBL1986263	Q16288	12.4
-CHEMBL1986263	Q16513	12.3
-CHEMBL1986263	Q16620	11.7
-CHEMBL1986263	Q16644	11.1
-CHEMBL1986263	Q7KZI7	12.3
-CHEMBL1986263	Q96GD4	13.4
-CHEMBL1986263	Q96KB5	12.3
-CHEMBL1986263	Q96SB4	11.3
-CHEMBL1986263	Q9H2G2	12.4
-CHEMBL1986263	Q9H2X6	13.5
-CHEMBL1986263	Q9H4B4	12.7
-CHEMBL1986263	Q9HBH9	12.5
-CHEMBL1986263	Q9HCP0	12.6
-CHEMBL1986263	Q9NWZ3	12.1
-CHEMBL1986263	Q9NYL2	11.9
-CHEMBL1986263	Q9P1W9	11.9
-CHEMBL1986263	Q9UM73	12
-CHEMBL1986263	Q9Y6M4	12.1
-CHEMBL1986328	O00311	12.5
-CHEMBL1986328	O00444	11.8
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-CHEMBL1986328	O14965	11.9
-CHEMBL1986328	O15075	11.1
-CHEMBL1986328	O15264	11.2
-CHEMBL1986328	O15530	11.5
-CHEMBL1986328	O43781	11.7
-CHEMBL1986328	O75116	11.2
-CHEMBL1986328	O75582	11.8
-CHEMBL1986328	O95819	11.8
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-CHEMBL1986328	P00533	11.8
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-CHEMBL1986328	P06213	11.4
-CHEMBL1986328	P06239	11.7
-CHEMBL1986328	P06493	11.2
-CHEMBL1986328	P07333	11.7
-CHEMBL1986328	P07948	11.9
-CHEMBL1986328	P08069	11.8
-CHEMBL1986328	P08581	11.6
-CHEMBL1986328	P08922	11.9
-CHEMBL1986328	P11309	11.2
-CHEMBL1986328	P11362	11.4
-CHEMBL1986328	P12931	11.8
-CHEMBL1986328	P15735	11.4
-CHEMBL1986328	P17612	11.2
-CHEMBL1986328	P22607	11.8
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-CHEMBL1986328	P24941	11.2
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-CHEMBL1986328	P28482	11.2
-CHEMBL1986328	P29317	11.6
-CHEMBL1986328	P29597	11.8
-CHEMBL1986328	P30530	11.8
-CHEMBL1986328	P31749	11.5
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-CHEMBL1986328	P36888	11.7
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-CHEMBL1986328	P43405	11.9
-CHEMBL1986328	P45983	11.6
-CHEMBL1986328	P45984	11.5
-CHEMBL1986328	P48729	11.3
-CHEMBL1986328	P48730	11.2
-CHEMBL1986328	P49137	11.6
-CHEMBL1986328	P49760	11.3
-CHEMBL1986328	P49841	12.3
-CHEMBL1986328	P51617	11.2
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-CHEMBL1986328	P52333	11.9
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-CHEMBL1986328	P53778	11.3
-CHEMBL1986328	P68400	11.9
-CHEMBL1986328	P78368	11.6
-CHEMBL1986328	Q00535	11.1
-CHEMBL1986328	Q13131	12.3
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-CHEMBL1986328	Q13188	11.2
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-CHEMBL1986328	Q13554	11.2
-CHEMBL1986328	Q13555	11.5
-CHEMBL1986328	Q13557	12
-CHEMBL1986328	Q13627	11.9
-CHEMBL1986328	Q13882	11.7
-CHEMBL1986328	Q13976	11.8
-CHEMBL1986328	Q14012	11.3
-CHEMBL1986328	Q14289	11.9
-CHEMBL1986328	Q14680	11.9
-CHEMBL1986328	Q15303	11.5
-CHEMBL1986328	Q16513	11.2
-CHEMBL1986328	Q16620	11.4
-CHEMBL1986328	Q16644	11.2
-CHEMBL1986328	Q7KZI7	11.2
-CHEMBL1986328	Q96GD4	12.1
-CHEMBL1986328	Q96KB5	11.6
-CHEMBL1986328	Q96SB4	12.9
-CHEMBL1986328	Q9H2G2	11.3
-CHEMBL1986328	Q9H2X6	11.6
-CHEMBL1986328	Q9H4B4	12.2
-CHEMBL1986328	Q9HAZ1	11.3
-CHEMBL1986328	Q9HBH9	11.1
-CHEMBL1986328	Q9HCP0	11.4
-CHEMBL1986328	Q9NWZ3	11.1
-CHEMBL1986328	Q9NYL2	11.2
-CHEMBL1986328	Q9Y6M4	11.7
-CHEMBL1986499	O00311	14.9013
-CHEMBL1986499	O00444	12.6
-CHEMBL1986499	O14757	11.2
-CHEMBL1986499	O15075	11.1
-CHEMBL1986499	O15264	12.1
-CHEMBL1986499	O15530	11.5
-CHEMBL1986499	O43293	12.9
-CHEMBL1986499	O43781	12.3
-CHEMBL1986499	O60674	12.5
-CHEMBL1986499	O75116	13.9
-CHEMBL1986499	O95819	12.2
-CHEMBL1986499	O96013	11.4
-CHEMBL1986499	O96017	11.9
-CHEMBL1986499	P00519	12.3
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-CHEMBL1986499	P06213	11.4
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-CHEMBL1986499	P06493	12.4
-CHEMBL1986499	P07332	11.8
-CHEMBL1986499	P07333	11.7
-CHEMBL1986499	P07949	12
-CHEMBL1986499	P08069	11.8
-CHEMBL1986499	P08581	11.6
-CHEMBL1986499	P08922	11.8
-CHEMBL1986499	P10721	12
-CHEMBL1986499	P11309	11.1
-CHEMBL1986499	P11362	11.4
-CHEMBL1986499	P12931	11.8
-CHEMBL1986499	P15735	11.5
-CHEMBL1986499	P17612	13.4
-CHEMBL1986499	P17948	12.5
-CHEMBL1986499	P22607	11.8
-CHEMBL1986499	P23443	12.5
-CHEMBL1986499	P24941	13
-CHEMBL1986499	P27448	12.2
-CHEMBL1986499	P28482	13.4
-CHEMBL1986499	P29317	11.6
-CHEMBL1986499	P29597	11.8
-CHEMBL1986499	P31749	11.4
-CHEMBL1986499	P31751	11.3
-CHEMBL1986499	P35968	11.2
-CHEMBL1986499	P36888	11.9
-CHEMBL1986499	P41743	11.4
-CHEMBL1986499	P43405	11.9
-CHEMBL1986499	P45983	11.6
-CHEMBL1986499	P45984	11.5
-CHEMBL1986499	P48729	11.3
-CHEMBL1986499	P48730	11.2
-CHEMBL1986499	P49137	11.2
-CHEMBL1986499	P49760	12.7
-CHEMBL1986499	P49841	14
-CHEMBL1986499	P50613	11.7
-CHEMBL1986499	P50750	12.4
-CHEMBL1986499	P51617	11.5
-CHEMBL1986499	P51812	11.2
-CHEMBL1986499	P51955	11.1
-CHEMBL1986499	P52333	12.6
-CHEMBL1986499	P53350	11.2
-CHEMBL1986499	P53778	12.1
-CHEMBL1986499	P68400	12.5
-CHEMBL1986499	P78368	12
-CHEMBL1986499	Q00535	12.4
-CHEMBL1986499	Q06187	12
-CHEMBL1986499	Q08881	11.9
-CHEMBL1986499	Q13131	11.9
-CHEMBL1986499	Q13153	11.1
-CHEMBL1986499	Q13188	11.2
-CHEMBL1986499	Q13464	13.2
-CHEMBL1986499	Q13554	11.8
-CHEMBL1986499	Q13555	11.9
-CHEMBL1986499	Q13557	11.8
-CHEMBL1986499	Q13627	13.5
-CHEMBL1986499	Q13882	11.7
-CHEMBL1986499	Q13976	12.6
-CHEMBL1986499	Q14012	11.8
-CHEMBL1986499	Q14680	12.1
-CHEMBL1986499	Q15303	11.5
-CHEMBL1986499	Q16288	12
-CHEMBL1986499	Q16513	12.3
-CHEMBL1986499	Q16620	11.4
-CHEMBL1986499	Q16644	11.1
-CHEMBL1986499	Q96GD4	13.1
-CHEMBL1986499	Q96KB5	11.5
-CHEMBL1986499	Q96SB4	11.2
-CHEMBL1986499	Q9H2G2	11.1
-CHEMBL1986499	Q9H2X6	11.6
-CHEMBL1986499	Q9H4B4	11.2
-CHEMBL1986499	Q9HAZ1	14.3
-CHEMBL1986499	Q9HBH9	12.5
-CHEMBL1986499	Q9HCP0	11.8
-CHEMBL1986499	Q9NWZ3	11.1
-CHEMBL1986499	Q9NYL2	11.2
-CHEMBL1986499	Q9P1W9	11.9
-CHEMBL1986499	Q9UM73	12
-CHEMBL1986499	Q9Y6M4	12
-CHEMBL1986530	O00311	12
-CHEMBL1986530	O00444	11.5
-CHEMBL1986530	O14757	11.2
-CHEMBL1986530	O14965	11.9
-CHEMBL1986530	O15075	11.1
-CHEMBL1986530	O15264	11.2
-CHEMBL1986530	O15530	11.5
-CHEMBL1986530	O43293	12
-CHEMBL1986530	O60674	11.9
-CHEMBL1986530	O75116	11.2
-CHEMBL1986530	O75582	11.8
-CHEMBL1986530	O95819	12.4
-CHEMBL1986530	O96013	11.4
-CHEMBL1986530	O96017	11.9
-CHEMBL1986530	P00519	12.3
-CHEMBL1986530	P00533	11.8
-CHEMBL1986530	P04626	11.9
-CHEMBL1986530	P04629	11.7
-CHEMBL1986530	P06213	11.4
-CHEMBL1986530	P06239	11.7
-CHEMBL1986530	P06241	12.2
-CHEMBL1986530	P06493	11.2
-CHEMBL1986530	P07333	11.7
-CHEMBL1986530	P07948	11.9
-CHEMBL1986530	P07949	12
-CHEMBL1986530	P08069	11.8
-CHEMBL1986530	P08581	11.6
-CHEMBL1986530	P08922	11.8
-CHEMBL1986530	P10721	12
-CHEMBL1986530	P11309	11.1
-CHEMBL1986530	P11362	11.4
-CHEMBL1986530	P12931	11.8
-CHEMBL1986530	P15735	11.4
-CHEMBL1986530	P17612	11.2
-CHEMBL1986530	P22607	11.8
-CHEMBL1986530	P23443	11.3
-CHEMBL1986530	P24941	11.2
-CHEMBL1986530	P27448	11.3
-CHEMBL1986530	P28482	11.2
-CHEMBL1986530	P29317	11.6
-CHEMBL1986530	P29597	11.8
-CHEMBL1986530	P31749	11.2
-CHEMBL1986530	P31751	11.2
-CHEMBL1986530	P35968	11.2
-CHEMBL1986530	P36888	11.7
-CHEMBL1986530	P41743	11.4
-CHEMBL1986530	P43405	11.9
-CHEMBL1986530	P45983	11.6
-CHEMBL1986530	P45984	11.5
-CHEMBL1986530	P48729	11.3
-CHEMBL1986530	P48730	11.2
-CHEMBL1986530	P49137	11.2
-CHEMBL1986530	P49760	12.4
-CHEMBL1986530	P49841	11.3
-CHEMBL1986530	P51617	11.2
-CHEMBL1986530	P51812	11.2
-CHEMBL1986530	P51955	11.1
-CHEMBL1986530	P52333	11.9
-CHEMBL1986530	P53350	11.2
-CHEMBL1986530	P53778	11.3
-CHEMBL1986530	P68400	11.3
-CHEMBL1986530	P78368	11.2
-CHEMBL1986530	Q00535	11.1
-CHEMBL1986530	Q06187	12
-CHEMBL1986530	Q08881	11.9
-CHEMBL1986530	Q13131	11.9
-CHEMBL1986530	Q13153	11.1
-CHEMBL1986530	Q13188	11.2
-CHEMBL1986530	Q13464	11.1
-CHEMBL1986530	Q13554	11.2
-CHEMBL1986530	Q13555	11.3
-CHEMBL1986530	Q13557	11.3
-CHEMBL1986530	Q13627	11.3
-CHEMBL1986530	Q13882	11.7
-CHEMBL1986530	Q13976	11.8
-CHEMBL1986530	Q14012	11.4
-CHEMBL1986530	Q14680	11.9
-CHEMBL1986530	Q15303	11.5
-CHEMBL1986530	Q16288	12
-CHEMBL1986530	Q16513	11.2
-CHEMBL1986530	Q16620	11.4
-CHEMBL1986530	Q16644	11.1
-CHEMBL1986530	Q96GD4	12.5
-CHEMBL1986530	Q96KB5	11.1
-CHEMBL1986530	Q96SB4	11.2
-CHEMBL1986530	Q9H2G2	13
-CHEMBL1986530	Q9H2X6	11.6
-CHEMBL1986530	Q9H4B4	11.2
-CHEMBL1986530	Q9HAZ1	13.3
-CHEMBL1986530	Q9HBH9	11.1
-CHEMBL1986530	Q9HCP0	11.3
-CHEMBL1986530	Q9NWZ3	12.8
-CHEMBL1986530	Q9NYL2	11.2
-CHEMBL1986530	Q9P1W9	11.9
-CHEMBL1986530	Q9UM73	12
-CHEMBL1986530	Q9Y6M4	11.3
-CHEMBL1986597	O00311	12
-CHEMBL1986597	O00444	11.5
-CHEMBL1986597	O14757	11.2
-CHEMBL1986597	O15075	11.1
-CHEMBL1986597	O15264	11.2
-CHEMBL1986597	O15530	11.5
-CHEMBL1986597	O43293	12
-CHEMBL1986597	O43781	11.3
-CHEMBL1986597	O75116	13.1
-CHEMBL1986597	O95819	12.3
-CHEMBL1986597	O96013	11.4
-CHEMBL1986597	O96017	11.9
-CHEMBL1986597	P00533	11.8
-CHEMBL1986597	P04629	11.7
-CHEMBL1986597	P06213	11.4
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-CHEMBL1986597	P06493	11.2
-CHEMBL1986597	P07332	11.8
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-CHEMBL1986597	P07948	11.9
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-CHEMBL1986597	P08069	11.8
-CHEMBL1986597	P08581	11.6
-CHEMBL1986597	P10721	12
-CHEMBL1986597	P11309	11.2
-CHEMBL1986597	P11362	11.4
-CHEMBL1986597	P12931	11.8
-CHEMBL1986597	P15735	11.4
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-CHEMBL1986597	P22607	11.8
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-CHEMBL1986597	P27448	11.3
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-CHEMBL1986597	P36888	12.4
-CHEMBL1986597	P41743	11.4
-CHEMBL1986597	P43405	11.9
-CHEMBL1986597	P45983	11.6
-CHEMBL1986597	P45984	11.6
-CHEMBL1986597	P48729	11.4
-CHEMBL1986597	P48730	11.5
-CHEMBL1986597	P49137	11.2
-CHEMBL1986597	P49760	11.4
-CHEMBL1986597	P49841	11.3
-CHEMBL1986597	P51812	11.3
-CHEMBL1986597	P51955	11.1
-CHEMBL1986597	P53350	11.2
-CHEMBL1986597	P53778	11.3
-CHEMBL1986597	P68400	11.9
-CHEMBL1986597	P78368	11.2
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-CHEMBL1986597	Q06187	12
-CHEMBL1986597	Q13131	11.9
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-CHEMBL1986597	Q13188	11.2
-CHEMBL1986597	Q13464	11.9
-CHEMBL1986597	Q13554	11.2
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-CHEMBL1986597	Q13557	11.3
-CHEMBL1986597	Q13627	11.6
-CHEMBL1986597	Q13976	11.8
-CHEMBL1986597	Q14012	11.4
-CHEMBL1986597	Q14680	11.9
-CHEMBL1986597	Q15303	11.5
-CHEMBL1986597	Q16288	12
-CHEMBL1986597	Q16513	11.2
-CHEMBL1986597	Q16620	11.4
-CHEMBL1986597	Q16644	11.1
-CHEMBL1986597	Q96GD4	12.5
-CHEMBL1986597	Q96KB5	11.1
-CHEMBL1986597	Q96SB4	11.2
-CHEMBL1986597	Q9H2G2	11.1
-CHEMBL1986597	Q9H2X6	11.6
-CHEMBL1986597	Q9HAZ1	12.3
-CHEMBL1986597	Q9HBH9	11.4
-CHEMBL1986597	Q9HCP0	11.3
-CHEMBL1986597	Q9NWZ3	11.1
-CHEMBL1986597	Q9NYL2	11.2
-CHEMBL1986597	Q9P1W9	11.9
-CHEMBL1986597	Q9Y6M4	11.3
-CHEMBL1986781	O00311	12
-CHEMBL1986781	O00444	11.5
-CHEMBL1986781	O14757	11.2
-CHEMBL1986781	O14965	11.9
-CHEMBL1986781	O15075	11.1
-CHEMBL1986781	O15264	11.2
-CHEMBL1986781	O15530	11.5
-CHEMBL1986781	O43293	12
-CHEMBL1986781	O43781	11.3
-CHEMBL1986781	O60674	11.9
-CHEMBL1986781	O75116	11.2
-CHEMBL1986781	O75582	11.8
-CHEMBL1986781	O95819	11.9
-CHEMBL1986781	O96013	11.4
-CHEMBL1986781	O96017	11.9
-CHEMBL1986781	P00519	12.3
-CHEMBL1986781	P04629	11.7
-CHEMBL1986781	P06213	11.4
-CHEMBL1986781	P06239	11.7
-CHEMBL1986781	P06241	12.2
-CHEMBL1986781	P06493	11.2
-CHEMBL1986781	P07332	11.8
-CHEMBL1986781	P07333	11.7
-CHEMBL1986781	P07948	11.9
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-CHEMBL1986781	P08581	11.6
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-CHEMBL1986781	P11362	11.4
-CHEMBL1986781	P12931	11.8
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-CHEMBL1986781	P17612	11.2
-CHEMBL1986781	P17948	12.5
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-CHEMBL1986781	P36888	11.7
-CHEMBL1986781	P41743	11.4
-CHEMBL1986781	P43405	11.9
-CHEMBL1986781	P45983	13.5
-CHEMBL1986781	P45984	13.8001
-CHEMBL1986781	P48729	12.5
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-CHEMBL1986781	P49137	11.2
-CHEMBL1986781	P49760	11.2
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-CHEMBL1986781	Q7KZI7	11.2
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-CHEMBL1986781	Q96RG2	11.9
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-CHEMBL1986781	Q9H2X6	11.6
-CHEMBL1986781	Q9H4B4	11.2
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-CHEMBL1986781	Q9HBH9	11.1
-CHEMBL1986781	Q9HCP0	11.8
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-CHEMBL1986781	Q9NYL2	11.2
-CHEMBL1986781	Q9P1W9	11.9
-CHEMBL1986781	Q9UM73	12
-CHEMBL1986781	Q9Y6M4	12.6
-CHEMBL1986855	O00311	15.1
-CHEMBL1986855	O43293	11.8
-CHEMBL1986855	O75116	12.8
-CHEMBL1986855	O95819	14.2002
-CHEMBL1986855	O96013	13.4
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-CHEMBL1986855	P36888	14.5001
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-CHEMBL1986855	P48729	12.1
-CHEMBL1986855	P49760	13.9
-CHEMBL1986855	P49841	13.6
-CHEMBL1986855	P50613	12.9
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-CHEMBL1986855	P52333	12.7
-CHEMBL1986855	Q13188	13.6
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-CHEMBL1986855	Q13627	14
-CHEMBL1986855	Q16513	12.9
-CHEMBL1986855	Q9H2X6	13.3
-CHEMBL1986869	O00311	12
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-CHEMBL1986869	O75116	13.4
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-CHEMBL1986869	Q06187	12
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-CHEMBL1986869	Q7KZI7	11.2
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-CHEMBL1986869	Q9H2X6	11.6
-CHEMBL1986869	Q9HAZ1	11.7
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-CHEMBL1986869	Q9HCP0	11.3
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-CHEMBL1986869	Q9NYL2	11.2
-CHEMBL1986869	Q9P1W9	11.9
-CHEMBL1986869	Q9UM73	12
-CHEMBL1986869	Q9Y6M4	11.3
-CHEMBL1986943	O00311	15.9013
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-CHEMBL1986943	O14757	12.5
-CHEMBL1986943	O14965	12.2
-CHEMBL1986943	O15075	11.1
-CHEMBL1986943	O15264	13
-CHEMBL1986943	O15530	12.4
-CHEMBL1986943	O43293	13.2
-CHEMBL1986943	O43781	14.4002
-CHEMBL1986943	O60674	12.8
-CHEMBL1986943	O75116	14.5001
-CHEMBL1986943	O95819	14.6003
-CHEMBL1986943	O96013	13.7
-CHEMBL1986943	O96017	11.9
-CHEMBL1986943	P00519	12.3
-CHEMBL1986943	P00533	12.2
-CHEMBL1986943	P04626	11.9
-CHEMBL1986943	P04629	12.5
-CHEMBL1986943	P06213	12.5
-CHEMBL1986943	P06239	12
-CHEMBL1986943	P06241	12.2
-CHEMBL1986943	P06493	13.5
-CHEMBL1986943	P07332	12.2
-CHEMBL1986943	P07333	12.8
-CHEMBL1986943	P07948	12.2
-CHEMBL1986943	P07949	12
-CHEMBL1986943	P08069	11.8
-CHEMBL1986943	P08581	11.6
-CHEMBL1986943	P08922	12.9
-CHEMBL1986943	P10721	12
-CHEMBL1986943	P11309	12.1
-CHEMBL1986943	P11362	11.8
-CHEMBL1986943	P12931	11.8
-CHEMBL1986943	P15735	12.8
-CHEMBL1986943	P16234	12.1
-CHEMBL1986943	P17612	13.6
-CHEMBL1986943	P17948	12.9
-CHEMBL1986943	P22607	11.8
-CHEMBL1986943	P23443	13.1
-CHEMBL1986943	P24941	14
-CHEMBL1986943	P27448	13.4
-CHEMBL1986943	P28482	13.4
-CHEMBL1986943	P29317	11.6
-CHEMBL1986943	P29597	12.1
-CHEMBL1986943	P31749	11.8
-CHEMBL1986943	P31751	11.4
-CHEMBL1986943	P34947	11.9
-CHEMBL1986943	P35968	12.7
-CHEMBL1986943	P36507	13.4
-CHEMBL1986943	P36888	14
-CHEMBL1986943	P41743	11.7
-CHEMBL1986943	P43405	12.1
-CHEMBL1986943	P45983	12.7
-CHEMBL1986943	P45984	12.7
-CHEMBL1986943	P48729	13.3
-CHEMBL1986943	P48730	13.8001
-CHEMBL1986943	P49137	11.5
-CHEMBL1986943	P49336	15.2002
-CHEMBL1986943	P49760	14.2002
-CHEMBL1986943	P49841	13.4
-CHEMBL1986943	P50613	12.7
-CHEMBL1986943	P50750	14.9996
-CHEMBL1986943	P51617	13.2
-CHEMBL1986943	P51812	13.1
-CHEMBL1986943	P51955	11.3
-CHEMBL1986943	P52333	13.4
-CHEMBL1986943	P53350	12.7
-CHEMBL1986943	P53778	12.9
-CHEMBL1986943	P68400	12.9
-CHEMBL1986943	P78368	12.3
-CHEMBL1986943	Q00535	14.1
-CHEMBL1986943	Q02750	13.6
-CHEMBL1986943	Q04759	13.9
-CHEMBL1986943	Q04771	12
-CHEMBL1986943	Q04912	13.1
-CHEMBL1986943	Q05397	11.3
-CHEMBL1986943	Q06187	12
-CHEMBL1986943	Q07912	11.6
-CHEMBL1986943	Q08881	12.5
-CHEMBL1986943	Q13131	13
-CHEMBL1986943	Q13153	12
-CHEMBL1986943	Q13188	13.4
-CHEMBL1986943	Q13464	14.2002
-CHEMBL1986943	Q13554	13.1
-CHEMBL1986943	Q13555	13.6
-CHEMBL1986943	Q13557	13.3
-CHEMBL1986943	Q13627	14.799
-CHEMBL1986943	Q13976	13.1
-CHEMBL1986943	Q14012	12.2
-CHEMBL1986943	Q14680	14.4002
-CHEMBL1986943	Q15303	11.5
-CHEMBL1986943	Q16288	13.2
-CHEMBL1986943	Q16513	14.2002
-CHEMBL1986943	Q16539	11.5
-CHEMBL1986943	Q16620	12.5
-CHEMBL1986943	Q16644	11.1
-CHEMBL1986943	Q8IU85	11.7
-CHEMBL1986943	Q96GD4	12.4
-CHEMBL1986943	Q96KB5	11.6
-CHEMBL1986943	Q96SB4	12.1
-CHEMBL1986943	Q9H2G2	12.4
-CHEMBL1986943	Q9H2X6	13.6
-CHEMBL1986943	Q9H4B4	11.2
-CHEMBL1986943	Q9HBH9	13.5
-CHEMBL1986943	Q9HCP0	12.6
-CHEMBL1986943	Q9NWZ3	13.5
-CHEMBL1986943	Q9NYL2	11.2
-CHEMBL1986943	Q9P1W9	12.5
-CHEMBL1986943	Q9UHD2	12.1
-CHEMBL1986943	Q9UM73	12
-CHEMBL1986943	Q9UQM7	12.9
-CHEMBL1986943	Q9Y6M4	12.3
-CHEMBL1986970	O00311	12
-CHEMBL1986970	O00444	12.1
-CHEMBL1986970	O14757	11.2
-CHEMBL1986970	O14965	12.6
-CHEMBL1986970	O15075	11.1
-CHEMBL1986970	O15264	11.2
-CHEMBL1986970	O15530	11.5
-CHEMBL1986970	O43293	12
-CHEMBL1986970	O43781	11.3
-CHEMBL1986970	O60674	11.9
-CHEMBL1986970	O75116	13.6
-CHEMBL1986970	O75582	13.1
-CHEMBL1986970	O95819	11.1
-CHEMBL1986970	O96013	11.4
-CHEMBL1986970	O96017	11.9
-CHEMBL1986970	P00519	12.3
-CHEMBL1986970	P00533	11.8
-CHEMBL1986970	P04626	11.9
-CHEMBL1986970	P04629	11.7
-CHEMBL1986970	P06213	11.4
-CHEMBL1986970	P06239	11.7
-CHEMBL1986970	P06241	12.2
-CHEMBL1986970	P06493	12.4
-CHEMBL1986970	P07332	11.8
-CHEMBL1986970	P07333	11.7
-CHEMBL1986970	P07948	11.9
-CHEMBL1986970	P08069	11.8
-CHEMBL1986970	P08581	11.6
-CHEMBL1986970	P08922	11.8
-CHEMBL1986970	P10721	12
-CHEMBL1986970	P11309	11.6
-CHEMBL1986970	P11362	11.4
-CHEMBL1986970	P12931	11.8
-CHEMBL1986970	P15735	11.4
-CHEMBL1986970	P17612	12.6
-CHEMBL1986970	P17948	12.5
-CHEMBL1986970	P22607	11.8
-CHEMBL1986970	P24941	12.3
-CHEMBL1986970	P27448	11.5
-CHEMBL1986970	P28482	12.2
-CHEMBL1986970	P29317	11.6
-CHEMBL1986970	P29597	11.8
-CHEMBL1986970	P30530	11.8
-CHEMBL1986970	P31749	11.6
-CHEMBL1986970	P31751	11.2
-CHEMBL1986970	P35968	11.2
-CHEMBL1986970	P36888	11.7
-CHEMBL1986970	P41743	11.4
-CHEMBL1986970	P43405	11.9
-CHEMBL1986970	P45983	11.6
-CHEMBL1986970	P45984	11.5
-CHEMBL1986970	P48729	11.3
-CHEMBL1986970	P48730	11.2
-CHEMBL1986970	P49137	11.2
-CHEMBL1986970	P49760	11.5
-CHEMBL1986970	P49841	13.1
-CHEMBL1986970	P51617	11.7
-CHEMBL1986970	P51812	11.8
-CHEMBL1986970	P51955	11.1
-CHEMBL1986970	P52333	11.9
-CHEMBL1986970	P53350	11.2
-CHEMBL1986970	P53667	11.1
-CHEMBL1986970	P53778	11.3
-CHEMBL1986970	P68400	11.3
-CHEMBL1986970	P78368	11.2
-CHEMBL1986970	Q00535	11.8
-CHEMBL1986970	Q05397	11.9
-CHEMBL1986970	Q06187	12
-CHEMBL1986970	Q08881	11.9
-CHEMBL1986970	Q13131	12.4
-CHEMBL1986970	Q13153	11.1
-CHEMBL1986970	Q13188	11.2
-CHEMBL1986970	Q13464	13
-CHEMBL1986970	Q13554	11.2
-CHEMBL1986970	Q13555	11.3
-CHEMBL1986970	Q13557	11.3
-CHEMBL1986970	Q13627	13
-CHEMBL1986970	Q13882	11.7
-CHEMBL1986970	Q13976	12.2
-CHEMBL1986970	Q14012	11.2
-CHEMBL1986970	Q14289	11.9
-CHEMBL1986970	Q14680	12
-CHEMBL1986970	Q15303	11.5
-CHEMBL1986970	Q16288	12
-CHEMBL1986970	Q16513	12.1
-CHEMBL1986970	Q16620	11.4
-CHEMBL1986970	Q16644	11.1
-CHEMBL1986970	Q7KZI7	11.7
-CHEMBL1986970	Q96GD4	12.2
-CHEMBL1986970	Q96KB5	11.1
-CHEMBL1986970	Q96SB4	11.2
-CHEMBL1986970	Q9H2G2	11.1
-CHEMBL1986970	Q9H2X6	11.6
-CHEMBL1986970	Q9H4B4	11.2
-CHEMBL1986970	Q9HAZ1	12.2
-CHEMBL1986970	Q9HBH9	11.3
-CHEMBL1986970	Q9HCP0	11.3
-CHEMBL1986970	Q9NWZ3	11.1
-CHEMBL1986970	Q9NYL2	11.2
-CHEMBL1986970	Q9P1W9	11.9
-CHEMBL1986970	Q9UM73	12
-CHEMBL1986970	Q9Y6M4	11.3
-CHEMBL1987007	O00311	12
-CHEMBL1987007	O00444	11.5
-CHEMBL1987007	O14757	11.2
-CHEMBL1987007	O14965	11.9
-CHEMBL1987007	O15075	12.1
-CHEMBL1987007	O15264	11.2
-CHEMBL1987007	O15530	12.3
-CHEMBL1987007	O43293	12
-CHEMBL1987007	O43781	11.3
-CHEMBL1987007	O60674	11.9
-CHEMBL1987007	O75116	11.2
-CHEMBL1987007	O75582	11.8
-CHEMBL1987007	O95819	11.7
-CHEMBL1987007	O96013	11.4
-CHEMBL1987007	O96017	13.2
-CHEMBL1987007	P00533	11.8
-CHEMBL1987007	P04626	11.9
-CHEMBL1987007	P04629	11.7
-CHEMBL1987007	P06213	11.4
-CHEMBL1987007	P06239	11.7
-CHEMBL1987007	P06493	11.2
-CHEMBL1987007	P07332	11.8
-CHEMBL1987007	P07333	11.7
-CHEMBL1987007	P07948	11.9
-CHEMBL1987007	P07949	12
-CHEMBL1987007	P08069	11.8
-CHEMBL1987007	P08581	11.6
-CHEMBL1987007	P08922	11.8
-CHEMBL1987007	P10721	12
-CHEMBL1987007	P11309	12.1
-CHEMBL1987007	P11362	11.4
-CHEMBL1987007	P12931	11.8
-CHEMBL1987007	P15735	11.4
-CHEMBL1987007	P17612	11.2
-CHEMBL1987007	P22607	11.8
-CHEMBL1987007	P23443	11.3
-CHEMBL1987007	P24941	11.2
-CHEMBL1987007	P27448	11.3
-CHEMBL1987007	P28482	11.2
-CHEMBL1987007	P29317	11.6
-CHEMBL1987007	P29597	11.8
-CHEMBL1987007	P30530	11.8
-CHEMBL1987007	P31749	11.2
-CHEMBL1987007	P31751	11.2
-CHEMBL1987007	P36888	13.1
-CHEMBL1987007	P41743	11.4
-CHEMBL1987007	P43405	11.9
-CHEMBL1987007	P45984	11.6
-CHEMBL1987007	P48729	11.3
-CHEMBL1987007	P48730	11.4
-CHEMBL1987007	P49137	11.2
-CHEMBL1987007	P49760	11.2
-CHEMBL1987007	P49841	11.3
-CHEMBL1987007	P51617	11.5
-CHEMBL1987007	P51812	11.7
-CHEMBL1987007	P51955	11.1
-CHEMBL1987007	P52333	11.9
-CHEMBL1987007	P53350	11.2
-CHEMBL1987007	P53778	11.3
-CHEMBL1987007	P68400	11.3
-CHEMBL1987007	P78368	11.2
-CHEMBL1987007	Q00535	11.1
-CHEMBL1987007	Q05397	11.9
-CHEMBL1987007	Q06187	12
-CHEMBL1987007	Q08881	11.9
-CHEMBL1987007	Q13131	12.2
-CHEMBL1987007	Q13153	11.1
-CHEMBL1987007	Q13188	11.2
-CHEMBL1987007	Q13464	11.1
-CHEMBL1987007	Q13554	11.2
-CHEMBL1987007	Q13555	11.5
-CHEMBL1987007	Q13557	11.5
-CHEMBL1987007	Q13627	11.3
-CHEMBL1987007	Q13882	11.7
-CHEMBL1987007	Q13976	11.8
-CHEMBL1987007	Q14012	11.4
-CHEMBL1987007	Q14289	11.9
-CHEMBL1987007	Q14680	12.6
-CHEMBL1987007	Q15303	11.5
-CHEMBL1987007	Q16288	12
-CHEMBL1987007	Q16513	11.4
-CHEMBL1987007	Q16620	11.4
-CHEMBL1987007	Q16644	11.1
-CHEMBL1987007	Q7KZI7	11.2
-CHEMBL1987007	Q96GD4	12.4
-CHEMBL1987007	Q96KB5	11.1
-CHEMBL1987007	Q96SB4	11.2
-CHEMBL1987007	Q9H2G2	11.3
-CHEMBL1987007	Q9H2X6	11.6
-CHEMBL1987007	Q9H4B4	11.2
-CHEMBL1987007	Q9HAZ1	12.2
-CHEMBL1987007	Q9HBH9	11.1
-CHEMBL1987007	Q9HCP0	11.3
-CHEMBL1987007	Q9NWZ3	11.1
-CHEMBL1987007	Q9NYL2	11.2
-CHEMBL1987007	Q9P1W9	11.9
-CHEMBL1987007	Q9UM73	12
-CHEMBL1987007	Q9Y6M4	11.3
-CHEMBL1987009	O00311	12
-CHEMBL1987009	O00444	12.9
-CHEMBL1987009	O14757	11.4
-CHEMBL1987009	O14965	13.4
-CHEMBL1987009	O15075	11.1
-CHEMBL1987009	O15264	11.2
-CHEMBL1987009	O15530	12.7
-CHEMBL1987009	O43293	12.6
-CHEMBL1987009	O43781	11.8
-CHEMBL1987009	O60674	11.9
-CHEMBL1987009	O75116	11.4
-CHEMBL1987009	O75582	11.8
-CHEMBL1987009	O95819	12.3
-CHEMBL1987009	O96013	11.4
-CHEMBL1987009	O96017	13.9
-CHEMBL1987009	P00519	12.3
-CHEMBL1987009	P00533	11.8
-CHEMBL1987009	P04626	11.9
-CHEMBL1987009	P04629	11.7
-CHEMBL1987009	P06213	11.4
-CHEMBL1987009	P06239	11.7
-CHEMBL1987009	P06241	12.2
-CHEMBL1987009	P06493	11.2
-CHEMBL1987009	P07332	11.8
-CHEMBL1987009	P07333	11.7
-CHEMBL1987009	P07948	11.9
-CHEMBL1987009	P07949	12.8
-CHEMBL1987009	P08069	11.8
-CHEMBL1987009	P08581	11.6
-CHEMBL1987009	P08922	11.8
-CHEMBL1987009	P10721	12
-CHEMBL1987009	P11309	11.8
-CHEMBL1987009	P11362	12.2
-CHEMBL1987009	P12931	11.8
-CHEMBL1987009	P15735	11.4
-CHEMBL1987009	P17612	11.2
-CHEMBL1987009	P17948	12.8
-CHEMBL1987009	P22607	11.8
-CHEMBL1987009	P23443	12.2
-CHEMBL1987009	P24941	11.2
-CHEMBL1987009	P27448	11.8
-CHEMBL1987009	P28482	12.4
-CHEMBL1987009	P29317	11.6
-CHEMBL1987009	P29597	11.8
-CHEMBL1987009	P30530	12.4
-CHEMBL1987009	P31749	11.2
-CHEMBL1987009	P31751	11.2
-CHEMBL1987009	P35968	12.3
-CHEMBL1987009	P36888	12.9
-CHEMBL1987009	P41743	11.4
-CHEMBL1987009	P43405	11.9
-CHEMBL1987009	P45983	12.7
-CHEMBL1987009	P45984	12.6
-CHEMBL1987009	P48729	11.3
-CHEMBL1987009	P48730	11.4
-CHEMBL1987009	P49137	11.3
-CHEMBL1987009	P49760	11.7
-CHEMBL1987009	P49841	11.8
-CHEMBL1987009	P51617	11.2
-CHEMBL1987009	P51812	11.5
-CHEMBL1987009	P51955	11.1
-CHEMBL1987009	P52333	11.9
-CHEMBL1987009	P53350	11.2
-CHEMBL1987009	P53667	11.6
-CHEMBL1987009	P53778	11.3
-CHEMBL1987009	P68400	11.3
-CHEMBL1987009	P78368	12.1
-CHEMBL1987009	Q00535	11.1
-CHEMBL1987009	Q05397	11.9
-CHEMBL1987009	Q06187	12
-CHEMBL1987009	Q08881	11.9
-CHEMBL1987009	Q13131	12.6
-CHEMBL1987009	Q13153	11.1
-CHEMBL1987009	Q13188	11.7
-CHEMBL1987009	Q13464	11.1
-CHEMBL1987009	Q13554	11.2
-CHEMBL1987009	Q13555	11.3
-CHEMBL1987009	Q13557	11.3
-CHEMBL1987009	Q13627	12.5
-CHEMBL1987009	Q13976	11.8
-CHEMBL1987009	Q14012	11.4
-CHEMBL1987009	Q14289	11.9
-CHEMBL1987009	Q14680	13.1
-CHEMBL1987009	Q15303	11.5
-CHEMBL1987009	Q16288	12
-CHEMBL1987009	Q16513	12.1
-CHEMBL1987009	Q16620	11.4
-CHEMBL1987009	Q16644	11.1
-CHEMBL1987009	Q7KZI7	11.9
-CHEMBL1987009	Q96GD4	14.1
-CHEMBL1987009	Q96KB5	11.1
-CHEMBL1987009	Q96SB4	11.2
-CHEMBL1987009	Q9H2G2	12.4
-CHEMBL1987009	Q9H2X6	12.2
-CHEMBL1987009	Q9H4B4	11.2
-CHEMBL1987009	Q9HAZ1	12.5
-CHEMBL1987009	Q9HBH9	12
-CHEMBL1987009	Q9HCP0	11.7
-CHEMBL1987009	Q9NYL2	11.2
-CHEMBL1987009	Q9P1W9	11.9
-CHEMBL1987009	Q9Y6M4	11.6
-CHEMBL1987034	O00311	13.6
-CHEMBL1987034	O00444	13.8001
-CHEMBL1987034	O14757	12.5
-CHEMBL1987034	O14965	14.9013
-CHEMBL1987034	O15075	12.2
-CHEMBL1987034	O15264	12.9
-CHEMBL1987034	O15530	13.2
-CHEMBL1987034	O43293	13.6
-CHEMBL1987034	O43781	13.2
-CHEMBL1987034	O60674	15.2002
-CHEMBL1987034	O75116	12.8
-CHEMBL1987034	O75582	13.1
-CHEMBL1987034	O95819	13.3
-CHEMBL1987034	O96013	13.9
-CHEMBL1987034	O96017	13.6
-CHEMBL1987034	P00519	13.1
-CHEMBL1987034	P04626	12.8
-CHEMBL1987034	P04629	13.2
-CHEMBL1987034	P06213	13.5
-CHEMBL1987034	P06239	13
-CHEMBL1987034	P06241	13.7
-CHEMBL1987034	P06493	13.7
-CHEMBL1987034	P07332	13.5
-CHEMBL1987034	P07333	11.7
-CHEMBL1987034	P07948	13.1
-CHEMBL1987034	P07949	14
-CHEMBL1987034	P08069	13.6
-CHEMBL1987034	P08581	12.1
-CHEMBL1987034	P08922	13.3
-CHEMBL1987034	P10721	12.3
-CHEMBL1987034	P11309	11.1
-CHEMBL1987034	P11362	13.1
-CHEMBL1987034	P12931	12.9
-CHEMBL1987034	P15735	13.2
-CHEMBL1987034	P17612	13.1
-CHEMBL1987034	P17948	13.7
-CHEMBL1987034	P22607	13.5
-CHEMBL1987034	P23443	13.1
-CHEMBL1987034	P24941	14.2002
-CHEMBL1987034	P27448	13.6
-CHEMBL1987034	P28482	12.6
-CHEMBL1987034	P29317	11.7
-CHEMBL1987034	P29597	14.3
-CHEMBL1987034	P30530	14.2002
-CHEMBL1987034	P31749	12.6
-CHEMBL1987034	P31751	12
-CHEMBL1987034	P35968	13.4
-CHEMBL1987034	P36888	14.5001
-CHEMBL1987034	P41743	11.4
-CHEMBL1987034	P43405	14.6003
-CHEMBL1987034	P45983	14.7003
-CHEMBL1987034	P45984	14.3
-CHEMBL1987034	P48729	11.3
-CHEMBL1987034	P48730	11.7
-CHEMBL1987034	P49137	11.2
-CHEMBL1987034	P49760	13.9
-CHEMBL1987034	P49841	13
-CHEMBL1987034	P51617	13.7
-CHEMBL1987034	P51812	13.7
-CHEMBL1987034	P51955	12.8
-CHEMBL1987034	P52333	14.3
-CHEMBL1987034	P53350	12.2
-CHEMBL1987034	P53778	13.5
-CHEMBL1987034	P68400	14.5001
-CHEMBL1987034	P78368	12.6
-CHEMBL1987034	Q00535	14.2002
-CHEMBL1987034	Q05397	13.1
-CHEMBL1987034	Q06187	12.9
-CHEMBL1987034	Q08881	14.5001
-CHEMBL1987034	Q13131	13.8001
-CHEMBL1987034	Q13153	12.6
-CHEMBL1987034	Q13188	13
-CHEMBL1987034	Q13464	12.2
-CHEMBL1987034	Q13554	11.7
-CHEMBL1987034	Q13555	13.3
-CHEMBL1987034	Q13557	13
-CHEMBL1987034	Q13627	13.4
-CHEMBL1987034	Q13882	12.8
-CHEMBL1987034	Q13976	12
-CHEMBL1987034	Q14012	12.6
-CHEMBL1987034	Q14289	14.1
-CHEMBL1987034	Q14680	12.3
-CHEMBL1987034	Q15303	13
-CHEMBL1987034	Q16288	14.4002
-CHEMBL1987034	Q16513	13
-CHEMBL1987034	Q16620	13
-CHEMBL1987034	Q16644	11.1
-CHEMBL1987034	Q7KZI7	13.5
-CHEMBL1987034	Q96GD4	14.6003
-CHEMBL1987034	Q96KB5	11.1
-CHEMBL1987034	Q96SB4	12.6
-CHEMBL1987034	Q9H2G2	13.9
-CHEMBL1987034	Q9H2X6	13.4
-CHEMBL1987034	Q9H4B4	12.4
-CHEMBL1987034	Q9HBH9	13.1
-CHEMBL1987034	Q9HCP0	12.3
-CHEMBL1987034	Q9NWZ3	13
-CHEMBL1987034	Q9NYL2	12.6
-CHEMBL1987034	Q9P1W9	11.9
-CHEMBL1987034	Q9UM73	13.4
-CHEMBL1987034	Q9Y6M4	11.3
-CHEMBL1987073	O00311	14.9996
-CHEMBL1987073	O43293	12.7
-CHEMBL1987073	O75116	11.5
-CHEMBL1987073	O95819	11.7
-CHEMBL1987073	O96013	11.9
-CHEMBL1987073	P11309	11.4
-CHEMBL1987073	P17612	11.6
-CHEMBL1987073	P24941	13.8001
-CHEMBL1987073	P36888	12.6
-CHEMBL1987073	P43405	11.9
-CHEMBL1987073	P48729	11.7
-CHEMBL1987073	P49336	11.5
-CHEMBL1987073	P49760	12.7
-CHEMBL1987073	P50613	13.1
-CHEMBL1987073	P50750	12.7
-CHEMBL1987073	P52333	11.4
-CHEMBL1987073	Q00535	13.8001
-CHEMBL1987073	Q13188	11.6
-CHEMBL1987073	Q13464	13.4
-CHEMBL1987073	Q13557	11.6
-CHEMBL1987073	Q13627	13.1
-CHEMBL1987073	Q14680	13.4
-CHEMBL1987073	Q16513	11.4
-CHEMBL1987073	Q9H2X6	13.2
-CHEMBL1987073	Q9NWZ3	11.1
-CHEMBL1987261	O00311	14.799
-CHEMBL1987261	O43293	13.7
-CHEMBL1987261	O75116	13.6
-CHEMBL1987261	O95819	12.9
-CHEMBL1987261	O96013	12.3
-CHEMBL1987261	P11309	12.8
-CHEMBL1987261	P17612	13.5
-CHEMBL1987261	P24941	12.6
-CHEMBL1987261	P36888	14.1
-CHEMBL1987261	P43405	11.9
-CHEMBL1987261	P48729	12.4
-CHEMBL1987261	P49336	13.4
-CHEMBL1987261	P49760	13.7
-CHEMBL1987261	P49841	11.8
-CHEMBL1987261	P50613	12.5
-CHEMBL1987261	P50750	13.1
-CHEMBL1987261	P52333	11.4
-CHEMBL1987261	Q00535	12.9
-CHEMBL1987261	Q13188	12.1
-CHEMBL1987261	Q13557	12.5
-CHEMBL1987261	Q13627	14.3
-CHEMBL1987261	Q16513	13.8001
-CHEMBL1987261	Q9H2X6	13.5
-CHEMBL1987359	O00311	12
-CHEMBL1987359	O00444	11.5
-CHEMBL1987359	O14757	11.2
-CHEMBL1987359	O15075	11.1
-CHEMBL1987359	O15264	11.2
-CHEMBL1987359	O15530	11.5
-CHEMBL1987359	O43293	12
-CHEMBL1987359	O43781	13.5
-CHEMBL1987359	O75116	11.2
-CHEMBL1987359	O95819	11.1
-CHEMBL1987359	O96013	11.4
-CHEMBL1987359	O96017	11.9
-CHEMBL1987359	P00519	12.3
-CHEMBL1987359	P00533	11.8
-CHEMBL1987359	P04629	11.7
-CHEMBL1987359	P06213	11.4
-CHEMBL1987359	P06239	11.7
-CHEMBL1987359	P06241	12.2
-CHEMBL1987359	P06493	11.2
-CHEMBL1987359	P07332	11.8
-CHEMBL1987359	P07333	11.7
-CHEMBL1987359	P07948	11.9
-CHEMBL1987359	P07949	12
-CHEMBL1987359	P08069	11.8
-CHEMBL1987359	P08581	11.6
-CHEMBL1987359	P10721	12
-CHEMBL1987359	P11309	11.1
-CHEMBL1987359	P11362	11.4
-CHEMBL1987359	P12931	11.8
-CHEMBL1987359	P15735	11.4
-CHEMBL1987359	P17612	11.2
-CHEMBL1987359	P17948	12.5
-CHEMBL1987359	P22607	11.8
-CHEMBL1987359	P23443	11.5
-CHEMBL1987359	P24941	11.2
-CHEMBL1987359	P27448	11.3
-CHEMBL1987359	P28482	11.2
-CHEMBL1987359	P29317	11.8
-CHEMBL1987359	P29597	11.8
-CHEMBL1987359	P31749	11.2
-CHEMBL1987359	P31751	11.2
-CHEMBL1987359	P35968	11.2
-CHEMBL1987359	P36888	11.7
-CHEMBL1987359	P41743	11.4
-CHEMBL1987359	P43405	11.9
-CHEMBL1987359	P45983	11.6
-CHEMBL1987359	P45984	11.5
-CHEMBL1987359	P48729	11.3
-CHEMBL1987359	P48730	11.2
-CHEMBL1987359	P49137	11.2
-CHEMBL1987359	P49760	11.2
-CHEMBL1987359	P49841	11.3
-CHEMBL1987359	P51812	11.2
-CHEMBL1987359	P51955	11.1
-CHEMBL1987359	P53350	11.2
-CHEMBL1987359	P53778	11.3
-CHEMBL1987359	P68400	11.8
-CHEMBL1987359	P78368	11.2
-CHEMBL1987359	Q00535	11.1
-CHEMBL1987359	Q06187	12
-CHEMBL1987359	Q13131	11.9
-CHEMBL1987359	Q13153	11.1
-CHEMBL1987359	Q13188	11.2
-CHEMBL1987359	Q13464	11.1
-CHEMBL1987359	Q13554	11.2
-CHEMBL1987359	Q13555	11.3
-CHEMBL1987359	Q13557	11.3
-CHEMBL1987359	Q13627	11.3
-CHEMBL1987359	Q13976	11.8
-CHEMBL1987359	Q14012	11.4
-CHEMBL1987359	Q14680	11.9
-CHEMBL1987359	Q15303	11.5
-CHEMBL1987359	Q16288	12
-CHEMBL1987359	Q16513	11.2
-CHEMBL1987359	Q16620	11.4
-CHEMBL1987359	Q16644	11.1
-CHEMBL1987359	Q96GD4	11.3
-CHEMBL1987359	Q96KB5	11.1
-CHEMBL1987359	Q96SB4	11.2
-CHEMBL1987359	Q9H2G2	11.1
-CHEMBL1987359	Q9H2X6	11.6
-CHEMBL1987359	Q9HAZ1	11.1
-CHEMBL1987359	Q9HBH9	11.1
-CHEMBL1987359	Q9HCP0	11.3
-CHEMBL1987359	Q9NWZ3	11.1
-CHEMBL1987359	Q9NYL2	11.2
-CHEMBL1987359	Q9P1W9	11.9
-CHEMBL1987359	Q9Y6M4	11.3
-CHEMBL1987448	O00311	14.9013
-CHEMBL1987448	O43293	13.5
-CHEMBL1987448	O75116	14.2002
-CHEMBL1987448	O95819	13.1
-CHEMBL1987448	O96013	12.1
-CHEMBL1987448	P11309	11.8
-CHEMBL1987448	P17612	12.9
-CHEMBL1987448	P24941	13.5
-CHEMBL1987448	P36888	12.8
-CHEMBL1987448	P43405	11.9
-CHEMBL1987448	P48729	12
-CHEMBL1987448	P49760	14.5001
-CHEMBL1987448	P49841	12.4
-CHEMBL1987448	P50613	14.3
-CHEMBL1987448	P50750	14.5001
-CHEMBL1987448	P52333	11.6
-CHEMBL1987448	Q00535	14.799
-CHEMBL1987448	Q13188	12.4
-CHEMBL1987448	Q13464	14.4002
-CHEMBL1987448	Q13557	11.7
-CHEMBL1987448	Q13627	15.2002
-CHEMBL1987448	Q14680	14.4002
-CHEMBL1987448	Q16513	13.1
-CHEMBL1987448	Q9H2X6	14.3
-CHEMBL1987448	Q9HAZ1	14.9013
-CHEMBL1987679	O00311	12
-CHEMBL1987679	O00444	11.5
-CHEMBL1987679	O14757	11.2
-CHEMBL1987679	O14920	11.6
-CHEMBL1987679	O14965	11.6
-CHEMBL1987679	O15075	11.1
-CHEMBL1987679	O15111	11.5
-CHEMBL1987679	O15264	11.2
-CHEMBL1987679	O15530	11.5
-CHEMBL1987679	O43293	12
-CHEMBL1987679	O43781	12.5
-CHEMBL1987679	O60674	11.9
-CHEMBL1987679	O75116	12.8
-CHEMBL1987679	O75582	12.1
-CHEMBL1987679	O95819	12.1
-CHEMBL1987679	O96013	11.4
-CHEMBL1987679	O96017	11.5
-CHEMBL1987679	P00519	12.3
-CHEMBL1987679	P00533	11.8
-CHEMBL1987679	P04626	11.9
-CHEMBL1987679	P04629	11.7
-CHEMBL1987679	P06213	11.4
-CHEMBL1987679	P06239	11.7
-CHEMBL1987679	P06241	12.2
-CHEMBL1987679	P06493	11.2
-CHEMBL1987679	P07332	11.8
-CHEMBL1987679	P07333	11.7
-CHEMBL1987679	P07948	11.9
-CHEMBL1987679	P07949	12
-CHEMBL1987679	P08069	11.9
-CHEMBL1987679	P08581	11.6
-CHEMBL1987679	P08922	11.8
-CHEMBL1987679	P10721	12
-CHEMBL1987679	P11309	13.5
-CHEMBL1987679	P11362	11.4
-CHEMBL1987679	P12931	11.5
-CHEMBL1987679	P15735	11.7
-CHEMBL1987679	P17612	12.6
-CHEMBL1987679	P17948	12.5
-CHEMBL1987679	P22607	11.8
-CHEMBL1987679	P23443	13.5
-CHEMBL1987679	P24941	11.7
-CHEMBL1987679	P27448	11.3
-CHEMBL1987679	P28482	11.3
-CHEMBL1987679	P29317	11.6
-CHEMBL1987679	P29597	11.8
-CHEMBL1987679	P30530	11.8
-CHEMBL1987679	P31749	14.3
-CHEMBL1987679	P31751	13.1
-CHEMBL1987679	P35968	11.2
-CHEMBL1987679	P36888	11.7
-CHEMBL1987679	P41743	11.4
-CHEMBL1987679	P43405	11.9
-CHEMBL1987679	P45983	11.6
-CHEMBL1987679	P45984	11.5
-CHEMBL1987679	P48729	11.3
-CHEMBL1987679	P48730	11.4
-CHEMBL1987679	P49137	11.2
-CHEMBL1987679	P49760	14.4002
-CHEMBL1987679	P49841	12.3
-CHEMBL1987679	P51617	11.4
-CHEMBL1987679	P51812	14
-CHEMBL1987679	P51955	11.1
-CHEMBL1987679	P52333	11.9
-CHEMBL1987679	P53350	11.2
-CHEMBL1987679	P53667	11.1
-CHEMBL1987679	P53778	11.3
-CHEMBL1987679	P68400	11.4
-CHEMBL1987679	P78368	11.2
-CHEMBL1987679	Q00535	11.7
-CHEMBL1987679	Q05397	11.9
-CHEMBL1987679	Q06187	12
-CHEMBL1987679	Q08881	11.9
-CHEMBL1987679	Q13131	11.6
-CHEMBL1987679	Q13153	11.1
-CHEMBL1987679	Q13188	12.1
-CHEMBL1987679	Q13464	12.8
-CHEMBL1987679	Q13554	11.4
-CHEMBL1987679	Q13555	11.4
-CHEMBL1987679	Q13557	11.7
-CHEMBL1987679	Q13627	14.2002
-CHEMBL1987679	Q13882	11.7
-CHEMBL1987679	Q13976	12.2
-CHEMBL1987679	Q14012	11.3
-CHEMBL1987679	Q14289	11.9
-CHEMBL1987679	Q14680	11.9
-CHEMBL1987679	Q15303	11.5
-CHEMBL1987679	Q16288	12
-CHEMBL1987679	Q16513	12.4
-CHEMBL1987679	Q16620	11.4
-CHEMBL1987679	Q16644	11.1
-CHEMBL1987679	Q7KZI7	11.3
-CHEMBL1987679	Q96GD4	11.3
-CHEMBL1987679	Q96KB5	11.1
-CHEMBL1987679	Q96SB4	11.2
-CHEMBL1987679	Q9H2G2	11.2
-CHEMBL1987679	Q9H2X6	11.7
-CHEMBL1987679	Q9H4B4	11.2
-CHEMBL1987679	Q9HAZ1	14.4002
-CHEMBL1987679	Q9HBH9	11.2
-CHEMBL1987679	Q9HCP0	11.3
-CHEMBL1987679	Q9NWZ3	11.9
-CHEMBL1987679	Q9NYL2	11.4
-CHEMBL1987679	Q9P1W9	13.3
-CHEMBL1987679	Q9UM73	12
-CHEMBL1987679	Q9Y6M4	11.3
-CHEMBL1987745	O00311	13.8001
-CHEMBL1987745	O75116	12.3
-CHEMBL1987745	O95819	12.2
-CHEMBL1987745	P11309	11.1
-CHEMBL1987745	P17612	12.2
-CHEMBL1987745	P24941	12.4
-CHEMBL1987745	P49841	12.7
-CHEMBL1987745	Q9H2X6	12
-CHEMBL1987745	Q9HAZ1	13.3
-CHEMBL1987745	Q9HBH9	12.8
-CHEMBL1987745	Q9NWZ3	12.1
-CHEMBL1987793	O00311	12.4
-CHEMBL1987793	O00444	11.5
-CHEMBL1987793	O14757	11.2
-CHEMBL1987793	O15075	11.1
-CHEMBL1987793	O15264	11.2
-CHEMBL1987793	O15530	11.5
-CHEMBL1987793	O43293	12
-CHEMBL1987793	O75116	11.2
-CHEMBL1987793	O95819	11.3
-CHEMBL1987793	O96013	11.8
-CHEMBL1987793	P06213	11.4
-CHEMBL1987793	P06493	11.2
-CHEMBL1987793	P08581	11.6
-CHEMBL1987793	P11309	11.1
-CHEMBL1987793	P11362	11.4
-CHEMBL1987793	P15735	11.4
-CHEMBL1987793	P17612	11.2
-CHEMBL1987793	P23443	11.6
-CHEMBL1987793	P24941	11.2
-CHEMBL1987793	P27448	11.7
-CHEMBL1987793	P28482	11.2
-CHEMBL1987793	P29317	11.6
-CHEMBL1987793	P30530	12.7
-CHEMBL1987793	P31749	11.2
-CHEMBL1987793	P31751	11.5
-CHEMBL1987793	P35968	11.2
-CHEMBL1987793	P41743	11.4
-CHEMBL1987793	P45983	11.6
-CHEMBL1987793	P45984	11.5
-CHEMBL1987793	P48729	11.4
-CHEMBL1987793	P48730	11.2
-CHEMBL1987793	P49137	11.3
-CHEMBL1987793	P49760	11.2
-CHEMBL1987793	P49841	11.7
-CHEMBL1987793	P51617	11.7
-CHEMBL1987793	P51812	11.2
-CHEMBL1987793	P51955	11.3
-CHEMBL1987793	P53778	11.3
-CHEMBL1987793	P68400	11.3
-CHEMBL1987793	P78368	11.2
-CHEMBL1987793	Q00535	11.1
-CHEMBL1987793	Q13153	11.1
-CHEMBL1987793	Q13188	11.2
-CHEMBL1987793	Q13464	11.1
-CHEMBL1987793	Q13554	11.7
-CHEMBL1987793	Q13555	11.7
-CHEMBL1987793	Q13557	11.7
-CHEMBL1987793	Q13627	11.3
-CHEMBL1987793	Q14012	11.6
-CHEMBL1987793	Q14289	12.1
-CHEMBL1987793	Q15303	11.5
-CHEMBL1987793	Q16513	11.2
-CHEMBL1987793	Q16620	11.4
-CHEMBL1987793	Q16644	11.1
-CHEMBL1987793	Q7KZI7	11.8
-CHEMBL1987793	Q96GD4	11.3
-CHEMBL1987793	Q96SB4	11.7
-CHEMBL1987793	Q9H2G2	11.3
-CHEMBL1987793	Q9H2X6	12.1
-CHEMBL1987793	Q9HAZ1	11.1
-CHEMBL1987793	Q9HBH9	11.8
-CHEMBL1987793	Q9HCP0	11.3
-CHEMBL1987793	Q9NWZ3	11.1
-CHEMBL1987793	Q9NYL2	11.9
-CHEMBL1987793	Q9P1W9	11.9
-CHEMBL1987793	Q9Y6M4	11.3
-CHEMBL1987910	O00311	12
-CHEMBL1987910	O00444	11.8
-CHEMBL1987910	O14757	11.2
-CHEMBL1987910	O14965	11.9
-CHEMBL1987910	O15075	11.1
-CHEMBL1987910	O15264	11.2
-CHEMBL1987910	O15530	11.5
-CHEMBL1987910	O43293	12
-CHEMBL1987910	O60674	11.9
-CHEMBL1987910	O75116	11.6
-CHEMBL1987910	O75582	11.8
-CHEMBL1987910	O95819	11.4
-CHEMBL1987910	O96013	11.4
-CHEMBL1987910	O96017	11.9
-CHEMBL1987910	P00519	12.3
-CHEMBL1987910	P00533	11.8
-CHEMBL1987910	P04626	11.9
-CHEMBL1987910	P04629	11.7
-CHEMBL1987910	P06213	11.4
-CHEMBL1987910	P06239	11.8
-CHEMBL1987910	P06241	12.2
-CHEMBL1987910	P06493	11.2
-CHEMBL1987910	P07333	12.8
-CHEMBL1987910	P07948	11.9
-CHEMBL1987910	P07949	12
-CHEMBL1987910	P08069	11.8
-CHEMBL1987910	P08581	11.6
-CHEMBL1987910	P08922	12.6
-CHEMBL1987910	P10721	12
-CHEMBL1987910	P11309	11.1
-CHEMBL1987910	P11362	12
-CHEMBL1987910	P12931	11.8
-CHEMBL1987910	P15735	11.4
-CHEMBL1987910	P17612	11.2
-CHEMBL1987910	P17948	12.7
-CHEMBL1987910	P22607	11.8
-CHEMBL1987910	P23443	11.3
-CHEMBL1987910	P24941	11.2
-CHEMBL1987910	P27448	11.3
-CHEMBL1987910	P28482	11.2
-CHEMBL1987910	P29317	11.6
-CHEMBL1987910	P29597	11.8
-CHEMBL1987910	P30530	12.1
-CHEMBL1987910	P31749	11.2
-CHEMBL1987910	P31751	11.2
-CHEMBL1987910	P35968	12.1
-CHEMBL1987910	P36888	14
-CHEMBL1987910	P41743	11.7
-CHEMBL1987910	P43405	11.9
-CHEMBL1987910	P45983	11.6
-CHEMBL1987910	P45984	11.5
-CHEMBL1987910	P48729	11.6
-CHEMBL1987910	P48730	11.9
-CHEMBL1987910	P49137	11.2
-CHEMBL1987910	P49760	11.2
-CHEMBL1987910	P49841	11.3
-CHEMBL1987910	P51617	11.6
-CHEMBL1987910	P51812	11.2
-CHEMBL1987910	P51955	11.1
-CHEMBL1987910	P52333	11.9
-CHEMBL1987910	P53778	11.3
-CHEMBL1987910	P68400	11.3
-CHEMBL1987910	P78368	11.6
-CHEMBL1987910	Q00535	11.1
-CHEMBL1987910	Q05397	11.9
-CHEMBL1987910	Q06187	12
-CHEMBL1987910	Q08881	11.9
-CHEMBL1987910	Q13131	11.9
-CHEMBL1987910	Q13153	11.1
-CHEMBL1987910	Q13188	11.2
-CHEMBL1987910	Q13464	12.2
-CHEMBL1987910	Q13554	11.3
-CHEMBL1987910	Q13555	11.3
-CHEMBL1987910	Q13557	11.3
-CHEMBL1987910	Q13627	11.3
-CHEMBL1987910	Q13976	11.8
-CHEMBL1987910	Q14012	11.4
-CHEMBL1987910	Q14289	11.9
-CHEMBL1987910	Q14680	11.9
-CHEMBL1987910	Q15303	11.5
-CHEMBL1987910	Q16288	12
-CHEMBL1987910	Q16513	11.2
-CHEMBL1987910	Q16620	11.6
-CHEMBL1987910	Q16644	11.1
-CHEMBL1987910	Q7KZI7	11.2
-CHEMBL1987910	Q96GD4	14.3
-CHEMBL1987910	Q96SB4	11.2
-CHEMBL1987910	Q9H2G2	11.1
-CHEMBL1987910	Q9H2X6	11.6
-CHEMBL1987910	Q9HAZ1	11.1
-CHEMBL1987910	Q9HBH9	11.1
-CHEMBL1987910	Q9HCP0	11.3
-CHEMBL1987910	Q9NWZ3	11.4
-CHEMBL1987910	Q9NYL2	11.2
-CHEMBL1987910	Q9P1W9	11.9
-CHEMBL1987910	Q9UM73	12
-CHEMBL1987910	Q9Y6M4	11.3
-CHEMBL1987948	O00311	15.3
-CHEMBL1987948	O43293	12.7
-CHEMBL1987948	O75116	13.6
-CHEMBL1987948	O95819	12.8
-CHEMBL1987948	O96013	12.9
-CHEMBL1987948	P11309	12.3
-CHEMBL1987948	P17612	12.9
-CHEMBL1987948	P24941	13
-CHEMBL1987948	P36888	13.5
-CHEMBL1987948	P43405	11.9
-CHEMBL1987948	P48729	11.6
-CHEMBL1987948	P49760	13.9
-CHEMBL1987948	P49841	12.2
-CHEMBL1987948	P50613	13.2
-CHEMBL1987948	P50750	13.4
-CHEMBL1987948	P52333	11.7
-CHEMBL1987948	Q00535	13.1
-CHEMBL1987948	Q13188	12.6
-CHEMBL1987948	Q13464	13.8001
-CHEMBL1987948	Q13557	12.3
-CHEMBL1987948	Q13627	13.4
-CHEMBL1987948	Q16513	12.7
-CHEMBL1987948	Q9H2X6	13.4
-CHEMBL1987948	Q9HAZ1	14.6003
-CHEMBL1988075	O00311	12
-CHEMBL1988075	O00444	12.9
-CHEMBL1988075	O14757	11.2
-CHEMBL1988075	O14965	13.3
-CHEMBL1988075	O15075	11.1
-CHEMBL1988075	O15264	11.2
-CHEMBL1988075	O15530	11.5
-CHEMBL1988075	O43293	12
-CHEMBL1988075	O43781	11.3
-CHEMBL1988075	O60674	11.9
-CHEMBL1988075	O75116	12.3
-CHEMBL1988075	O75582	11.8
-CHEMBL1988075	O95819	12.7
-CHEMBL1988075	O96013	11.4
-CHEMBL1988075	O96017	11.9
-CHEMBL1988075	P00519	13.5
-CHEMBL1988075	P00533	11.8
-CHEMBL1988075	P04626	11.9
-CHEMBL1988075	P04629	11.7
-CHEMBL1988075	P06213	11.4
-CHEMBL1988075	P06239	13.2
-CHEMBL1988075	P06241	12.4
-CHEMBL1988075	P06493	11.2
-CHEMBL1988075	P07332	12.1
-CHEMBL1988075	P07333	14.1
-CHEMBL1988075	P07948	12.9
-CHEMBL1988075	P08069	11.8
-CHEMBL1988075	P08581	12.6
-CHEMBL1988075	P08922	11.8
-CHEMBL1988075	P10721	12.3
-CHEMBL1988075	P11309	11.1
-CHEMBL1988075	P11362	12.3
-CHEMBL1988075	P12931	11.8
-CHEMBL1988075	P15735	11.4
-CHEMBL1988075	P17612	11.2
-CHEMBL1988075	P17948	14.9996
-CHEMBL1988075	P22607	11.8
-CHEMBL1988075	P24941	11.2
-CHEMBL1988075	P27448	11.5
-CHEMBL1988075	P28482	11.2
-CHEMBL1988075	P29317	11.6
-CHEMBL1988075	P29597	11.8
-CHEMBL1988075	P30530	13.1
-CHEMBL1988075	P31749	11.2
-CHEMBL1988075	P31751	11.2
-CHEMBL1988075	P35968	14.4002
-CHEMBL1988075	P36888	14.5001
-CHEMBL1988075	P41743	11.4
-CHEMBL1988075	P43405	11.9
-CHEMBL1988075	P45983	11.6
-CHEMBL1988075	P45984	11.5
-CHEMBL1988075	P48729	11.3
-CHEMBL1988075	P48730	11.2
-CHEMBL1988075	P49137	11.2
-CHEMBL1988075	P49760	11.3
-CHEMBL1988075	P49841	11.3
-CHEMBL1988075	P51617	11.2
-CHEMBL1988075	P51812	11.2
-CHEMBL1988075	P51955	12.8
-CHEMBL1988075	P52333	11.9
-CHEMBL1988075	P53350	11.2
-CHEMBL1988075	P53667	11.8
-CHEMBL1988075	P53778	11.3
-CHEMBL1988075	P68400	11.3
-CHEMBL1988075	P78368	12.1
-CHEMBL1988075	Q00535	11.1
-CHEMBL1988075	Q05397	12.2
-CHEMBL1988075	Q06187	12
-CHEMBL1988075	Q08881	11.9
-CHEMBL1988075	Q13131	11.9
-CHEMBL1988075	Q13153	11.1
-CHEMBL1988075	Q13188	12.6
-CHEMBL1988075	Q13464	12.1
-CHEMBL1988075	Q13554	11.2
-CHEMBL1988075	Q13555	11.3
-CHEMBL1988075	Q13557	11.3
-CHEMBL1988075	Q13627	11.3
-CHEMBL1988075	Q13882	11.7
-CHEMBL1988075	Q13976	11.8
-CHEMBL1988075	Q14012	11.2
-CHEMBL1988075	Q14289	11.9
-CHEMBL1988075	Q14680	11.9
-CHEMBL1988075	Q15303	11.5
-CHEMBL1988075	Q16288	12.5
-CHEMBL1988075	Q16513	11.2
-CHEMBL1988075	Q16620	11.7
-CHEMBL1988075	Q16644	11.1
-CHEMBL1988075	Q7KZI7	11.5
-CHEMBL1988075	Q96GD4	14.5001
-CHEMBL1988075	Q96KB5	11.2
-CHEMBL1988075	Q96SB4	11.6
-CHEMBL1988075	Q9H2G2	12.5
-CHEMBL1988075	Q9H2X6	12.9
-CHEMBL1988075	Q9H4B4	11.2
-CHEMBL1988075	Q9HAZ1	11.1
-CHEMBL1988075	Q9HBH9	11.4
-CHEMBL1988075	Q9HCP0	11.9
-CHEMBL1988075	Q9NWZ3	11.1
-CHEMBL1988075	Q9NYL2	11.4
-CHEMBL1988075	Q9P1W9	11.9
-CHEMBL1988075	Q9UM73	12
-CHEMBL1988075	Q9Y6M4	11.3
-CHEMBL1988153	O00311	12
-CHEMBL1988153	O00444	11.5
-CHEMBL1988153	O14757	11.2
-CHEMBL1988153	O14965	11.9
-CHEMBL1988153	O15075	11.1
-CHEMBL1988153	O15264	11.2
-CHEMBL1988153	O15530	11.5
-CHEMBL1988153	O43293	12
-CHEMBL1988153	O43781	11.8
-CHEMBL1988153	O60674	11.9
-CHEMBL1988153	O75116	11.2
-CHEMBL1988153	O75582	11.8
-CHEMBL1988153	O95819	12.3
-CHEMBL1988153	O96013	11.4
-CHEMBL1988153	O96017	11.9
-CHEMBL1988153	P00519	12.3
-CHEMBL1988153	P00533	11.8
-CHEMBL1988153	P04626	11.9
-CHEMBL1988153	P04629	11.7
-CHEMBL1988153	P06213	11.4
-CHEMBL1988153	P06239	11.7
-CHEMBL1988153	P06241	12.2
-CHEMBL1988153	P06493	12.3
-CHEMBL1988153	P07332	11.8
-CHEMBL1988153	P07333	11.7
-CHEMBL1988153	P07948	11.9
-CHEMBL1988153	P07949	12
-CHEMBL1988153	P08069	11.8
-CHEMBL1988153	P08581	11.6
-CHEMBL1988153	P08922	11.8
-CHEMBL1988153	P10721	12
-CHEMBL1988153	P11309	11.5
-CHEMBL1988153	P11362	11.4
-CHEMBL1988153	P12931	11.8
-CHEMBL1988153	P15735	11.4
-CHEMBL1988153	P17612	11.2
-CHEMBL1988153	P17948	12.5
-CHEMBL1988153	P22607	11.8
-CHEMBL1988153	P23443	11.3
-CHEMBL1988153	P24941	11.9
-CHEMBL1988153	P27448	11.3
-CHEMBL1988153	P28482	11.2
-CHEMBL1988153	P29317	11.6
-CHEMBL1988153	P29597	11.8
-CHEMBL1988153	P30530	11.8
-CHEMBL1988153	P31749	11.2
-CHEMBL1988153	P31751	11.2
-CHEMBL1988153	P35968	11.2
-CHEMBL1988153	P36888	12
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-CHEMBL1988153	P43405	11.9
-CHEMBL1988153	P45983	11.6
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-CHEMBL1988153	P48729	11.5
-CHEMBL1988153	P48730	11.2
-CHEMBL1988153	P49137	11.2
-CHEMBL1988153	P49760	11.3
-CHEMBL1988153	P49841	14.5001
-CHEMBL1988153	P51617	11.2
-CHEMBL1988153	P51812	11.2
-CHEMBL1988153	P51955	11.1
-CHEMBL1988153	P52333	11.9
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-CHEMBL1988153	P53667	11.1
-CHEMBL1988153	P53778	11.3
-CHEMBL1988153	P68400	11.5
-CHEMBL1988153	P78368	12.8
-CHEMBL1988153	Q00535	11.7
-CHEMBL1988153	Q05397	11.9
-CHEMBL1988153	Q06187	12
-CHEMBL1988153	Q08881	11.9
-CHEMBL1988153	Q13131	11.9
-CHEMBL1988153	Q13153	11.1
-CHEMBL1988153	Q13188	11.2
-CHEMBL1988153	Q13464	11.1
-CHEMBL1988153	Q13554	11.6
-CHEMBL1988153	Q13555	11.3
-CHEMBL1988153	Q13557	11.5
-CHEMBL1988153	Q13627	12.3
-CHEMBL1988153	Q13976	11.8
-CHEMBL1988153	Q14012	11.5
-CHEMBL1988153	Q14289	11.9
-CHEMBL1988153	Q14680	11.9
-CHEMBL1988153	Q15303	11.5
-CHEMBL1988153	Q16288	12
-CHEMBL1988153	Q16513	11.2
-CHEMBL1988153	Q16620	11.4
-CHEMBL1988153	Q16644	11.1
-CHEMBL1988153	Q7KZI7	11.2
-CHEMBL1988153	Q96GD4	11.3
-CHEMBL1988153	Q96KB5	11.5
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-CHEMBL1988153	Q9H2G2	11.4
-CHEMBL1988153	Q9H2X6	11.7
-CHEMBL1988153	Q9H4B4	11.2
-CHEMBL1988153	Q9HAZ1	12.6
-CHEMBL1988153	Q9HBH9	11.1
-CHEMBL1988153	Q9HCP0	12.7
-CHEMBL1988153	Q9NYL2	12.1
-CHEMBL1988153	Q9P1W9	11.9
-CHEMBL1988153	Q9Y6M4	12.4
-CHEMBL1988163	O00311	13.5
-CHEMBL1988163	O14757	11.7
-CHEMBL1988163	O14965	12.7
-CHEMBL1988163	O15075	11.4
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-CHEMBL1988163	O43293	13
-CHEMBL1988163	O60674	14
-CHEMBL1988163	O75116	11.8
-CHEMBL1988163	O75582	11.8
-CHEMBL1988163	O95819	13.5
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-CHEMBL1988163	P00533	12.5
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-CHEMBL1988163	P06213	13
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-CHEMBL1988163	P06241	13.1
-CHEMBL1988163	P06493	13.4
-CHEMBL1988163	P07332	13.6
-CHEMBL1988163	P07333	11.7
-CHEMBL1988163	P07948	13.7
-CHEMBL1988163	P07949	13.6
-CHEMBL1988163	P08069	13.7
-CHEMBL1988163	P08922	13.7
-CHEMBL1988163	P10721	12
-CHEMBL1988163	P11309	11.6
-CHEMBL1988163	P11362	13
-CHEMBL1988163	P12931	13
-CHEMBL1988163	P15735	11.9
-CHEMBL1988163	P17612	12
-CHEMBL1988163	P23443	12.4
-CHEMBL1988163	P24941	13.7
-CHEMBL1988163	P27448	12.6
-CHEMBL1988163	P28482	11.3
-CHEMBL1988163	P29317	13.1
-CHEMBL1988163	P29597	13.9
-CHEMBL1988163	P31751	11.2
-CHEMBL1988163	P35968	13.9
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-CHEMBL1988163	P43405	13.5
-CHEMBL1988163	P45983	13.5
-CHEMBL1988163	P45984	13.5
-CHEMBL1988163	P48729	11.3
-CHEMBL1988163	P48730	11.4
-CHEMBL1988163	P49137	11.2
-CHEMBL1988163	P49336	11.5
-CHEMBL1988163	P49760	13.4
-CHEMBL1988163	P49841	13.1
-CHEMBL1988163	P51617	13.6
-CHEMBL1988163	P51812	12.8
-CHEMBL1988163	P51955	11.9
-CHEMBL1988163	P52333	13.8001
-CHEMBL1988163	P53350	11.3
-CHEMBL1988163	P53778	12.1
-CHEMBL1988163	P68400	13.5
-CHEMBL1988163	P78368	12.5
-CHEMBL1988163	Q00535	13.4
-CHEMBL1988163	Q08881	13.1
-CHEMBL1988163	Q13131	12.9
-CHEMBL1988163	Q13153	11.3
-CHEMBL1988163	Q13188	13.2
-CHEMBL1988163	Q13464	11.6
-CHEMBL1988163	Q13554	11.8
-CHEMBL1988163	Q13555	13
-CHEMBL1988163	Q13557	12.8
-CHEMBL1988163	Q13627	12.8
-CHEMBL1988163	Q13976	11.8
-CHEMBL1988163	Q14012	11.9
-CHEMBL1988163	Q14680	12.1
-CHEMBL1988163	Q15303	12.4
-CHEMBL1988163	Q16288	13.1
-CHEMBL1988163	Q16513	12.8
-CHEMBL1988163	Q16620	11.9
-CHEMBL1988163	Q16644	11.1
-CHEMBL1988163	Q7KZI7	12.2
-CHEMBL1988163	Q96GD4	14.7003
-CHEMBL1988163	Q96KB5	11.1
-CHEMBL1988163	Q96SB4	11.5
-CHEMBL1988163	Q9H2G2	13.7
-CHEMBL1988163	Q9H2X6	12.8
-CHEMBL1988163	Q9H4B4	11.2
-CHEMBL1988163	Q9HAZ1	14.4002
-CHEMBL1988163	Q9HCP0	12
-CHEMBL1988163	Q9NWZ3	13.4
-CHEMBL1988163	Q9NYL2	12.3
-CHEMBL1988163	Q9P1W9	11.9
-CHEMBL1988163	Q9UM73	12.6
-CHEMBL1988163	Q9Y6M4	11.3
-CHEMBL1988173	O00311	12.7
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-CHEMBL1988173	O14757	11.2
-CHEMBL1988173	O14965	12.8
-CHEMBL1988173	O15075	11.1
-CHEMBL1988173	O15264	11.2
-CHEMBL1988173	O15530	11.8
-CHEMBL1988173	O43293	12.1
-CHEMBL1988173	O43781	13
-CHEMBL1988173	O60674	11.9
-CHEMBL1988173	O75116	11.4
-CHEMBL1988173	O75582	13
-CHEMBL1988173	O95819	12.3
-CHEMBL1988173	O96013	11.4
-CHEMBL1988173	O96017	11.9
-CHEMBL1988173	P00533	11.8
-CHEMBL1988173	P04626	11.9
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-CHEMBL1988173	P06213	11.4
-CHEMBL1988173	P06239	11.7
-CHEMBL1988173	P06241	12.2
-CHEMBL1988173	P06493	11.2
-CHEMBL1988173	P07332	11.8
-CHEMBL1988173	P07333	11.7
-CHEMBL1988173	P07948	11.9
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-CHEMBL1988173	P08069	11.8
-CHEMBL1988173	P08581	11.6
-CHEMBL1988173	P08922	11.8
-CHEMBL1988173	P10721	12
-CHEMBL1988173	P11309	12.7
-CHEMBL1988173	P11362	11.4
-CHEMBL1988173	P12931	11.8
-CHEMBL1988173	P15735	12.2
-CHEMBL1988173	P17612	11.2
-CHEMBL1988173	P22607	11.8
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-CHEMBL1988173	P24941	12.6
-CHEMBL1988173	P27448	11.5
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-CHEMBL1988173	P30530	12.5
-CHEMBL1988173	P31749	12.9
-CHEMBL1988173	P31751	13.2
-CHEMBL1988173	P35968	11.2
-CHEMBL1988173	P36888	11.7
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-CHEMBL1988173	P43405	11.9
-CHEMBL1988173	P45983	11.6
-CHEMBL1988173	P45984	11.5
-CHEMBL1988173	P48729	11.3
-CHEMBL1988173	P48730	11.2
-CHEMBL1988173	P49137	11.9
-CHEMBL1988173	P49760	12.1
-CHEMBL1988173	P49841	12.2
-CHEMBL1988173	P51617	11.9
-CHEMBL1988173	P51812	12.5
-CHEMBL1988173	P51955	11.6
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-CHEMBL1988173	P53778	11.3
-CHEMBL1988173	P68400	11.4
-CHEMBL1988173	P78368	11.8
-CHEMBL1988173	Q00535	12.6
-CHEMBL1988173	Q05397	11.9
-CHEMBL1988173	Q06187	12
-CHEMBL1988173	Q08881	11.9
-CHEMBL1988173	Q13131	13.1
-CHEMBL1988173	Q13153	11.9
-CHEMBL1988173	Q13188	11.2
-CHEMBL1988173	Q13464	11.1
-CHEMBL1988173	Q13554	11.9
-CHEMBL1988173	Q13555	12.2
-CHEMBL1988173	Q13557	12.3
-CHEMBL1988173	Q13627	11.9
-CHEMBL1988173	Q13976	11.8
-CHEMBL1988173	Q14012	11.6
-CHEMBL1988173	Q14289	12.1
-CHEMBL1988173	Q14680	11.9
-CHEMBL1988173	Q15303	11.5
-CHEMBL1988173	Q16288	12
-CHEMBL1988173	Q16513	11.3
-CHEMBL1988173	Q16620	11.4
-CHEMBL1988173	Q16644	12.7
-CHEMBL1988173	Q7KZI7	11.4
-CHEMBL1988173	Q96GD4	12.5
-CHEMBL1988173	Q96KB5	12.5
-CHEMBL1988173	Q96SB4	12.2
-CHEMBL1988173	Q9H2G2	11.9
-CHEMBL1988173	Q9H2X6	12.3
-CHEMBL1988173	Q9H4B4	13.1
-CHEMBL1988173	Q9HAZ1	12.4
-CHEMBL1988173	Q9HBH9	12.8
-CHEMBL1988173	Q9HCP0	12
-CHEMBL1988173	Q9NYL2	12.4
-CHEMBL1988173	Q9P1W9	12.4
-CHEMBL1988173	Q9Y6M4	12.6
-CHEMBL1988300	O00311	12
-CHEMBL1988300	O00444	11.8
-CHEMBL1988300	O14757	11.2
-CHEMBL1988300	O14965	12.1
-CHEMBL1988300	O15075	11.1
-CHEMBL1988300	O15264	11.2
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-CHEMBL1988300	O43293	12
-CHEMBL1988300	O43781	11.3
-CHEMBL1988300	O60674	11.9
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-CHEMBL1988300	O75582	11.8
-CHEMBL1988300	O95819	12.6
-CHEMBL1988300	O96013	11.4
-CHEMBL1988300	O96017	11.9
-CHEMBL1988300	P00519	13.4
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-CHEMBL1988300	P06213	11.4
-CHEMBL1988300	P06239	12.9
-CHEMBL1988300	P06241	12.9
-CHEMBL1988300	P06493	11.2
-CHEMBL1988300	P07332	11.8
-CHEMBL1988300	P07333	13.4
-CHEMBL1988300	P07948	12.9
-CHEMBL1988300	P07949	13.4
-CHEMBL1988300	P08069	11.8
-CHEMBL1988300	P08581	11.6
-CHEMBL1988300	P08922	11.8
-CHEMBL1988300	P10721	12
-CHEMBL1988300	P11309	11.1
-CHEMBL1988300	P11362	12.5
-CHEMBL1988300	P12931	12.3
-CHEMBL1988300	P15735	11.4
-CHEMBL1988300	P17612	11.2
-CHEMBL1988300	P17948	14.4002
-CHEMBL1988300	P22607	12.6
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-CHEMBL1988300	P24941	11.2
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-CHEMBL1988300	P30530	11.8
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-CHEMBL1988300	P35968	13.4
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-CHEMBL1988300	P43405	11.9
-CHEMBL1988300	P45983	11.6
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-CHEMBL1988300	P48729	11.3
-CHEMBL1988300	P48730	12.1
-CHEMBL1988300	P49137	11.2
-CHEMBL1988300	P49760	11.2
-CHEMBL1988300	P49841	11.3
-CHEMBL1988300	P51617	11.2
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-CHEMBL1988300	P51955	11.1
-CHEMBL1988300	P52333	11.9
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-CHEMBL1988300	P53667	11.8
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-CHEMBL1988300	P68400	11.3
-CHEMBL1988300	P78368	12.5
-CHEMBL1988300	Q00535	11.1
-CHEMBL1988300	Q05397	11.9
-CHEMBL1988300	Q06187	12.1
-CHEMBL1988300	Q08881	12.5
-CHEMBL1988300	Q13131	11.9
-CHEMBL1988300	Q13153	11.1
-CHEMBL1988300	Q13188	11.2
-CHEMBL1988300	Q13464	11.1
-CHEMBL1988300	Q13554	11.2
-CHEMBL1988300	Q13555	11.3
-CHEMBL1988300	Q13557	11.7
-CHEMBL1988300	Q13627	11.4
-CHEMBL1988300	Q13976	11.8
-CHEMBL1988300	Q14012	11.4
-CHEMBL1988300	Q14289	11.9
-CHEMBL1988300	Q14680	11.9
-CHEMBL1988300	Q15303	11.5
-CHEMBL1988300	Q16288	12.8
-CHEMBL1988300	Q16513	11.2
-CHEMBL1988300	Q16620	11.7
-CHEMBL1988300	Q16644	11.1
-CHEMBL1988300	Q7KZI7	11.2
-CHEMBL1988300	Q96GD4	13.4
-CHEMBL1988300	Q96KB5	11.1
-CHEMBL1988300	Q96SB4	11.2
-CHEMBL1988300	Q9H2G2	11.6
-CHEMBL1988300	Q9H2X6	11.6
-CHEMBL1988300	Q9H4B4	11.2
-CHEMBL1988300	Q9HAZ1	12.3
-CHEMBL1988300	Q9HBH9	12.7
-CHEMBL1988300	Q9HCP0	11.9
-CHEMBL1988300	Q9NYL2	12.2
-CHEMBL1988300	Q9P1W9	11.9
-CHEMBL1988300	Q9Y6M4	11.3
-CHEMBL1988387	O00311	12
-CHEMBL1988387	O00444	13.6
-CHEMBL1988387	O14757	11.2
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-CHEMBL1988387	O15264	12.8
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-CHEMBL1988387	O43293	12
-CHEMBL1988387	O60674	12.3
-CHEMBL1988387	O75116	12.6
-CHEMBL1988387	O75582	11.8
-CHEMBL1988387	O95819	13.6
-CHEMBL1988387	O96013	11.6
-CHEMBL1988387	O96017	12
-CHEMBL1988387	P00519	14.7003
-CHEMBL1988387	P00533	12
-CHEMBL1988387	P04626	11.9
-CHEMBL1988387	P04629	14.1
-CHEMBL1988387	P06213	12.9
-CHEMBL1988387	P06239	15.1
-CHEMBL1988387	P06241	14.3
-CHEMBL1988387	P06493	11.2
-CHEMBL1988387	P07333	14
-CHEMBL1988387	P07948	14.3
-CHEMBL1988387	P07949	14.5001
-CHEMBL1988387	P08069	11.9
-CHEMBL1988387	P08581	13.3
-CHEMBL1988387	P08922	14.6003
-CHEMBL1988387	P10721	14.1
-CHEMBL1988387	P11309	11.1
-CHEMBL1988387	P11362	13.6
-CHEMBL1988387	P12931	13.8001
-CHEMBL1988387	P15735	11.4
-CHEMBL1988387	P17612	11.2
-CHEMBL1988387	P17948	15.4002
-CHEMBL1988387	P22607	13.4
-CHEMBL1988387	P23443	13.5
-CHEMBL1988387	P24941	11.2
-CHEMBL1988387	P27448	12.1
-CHEMBL1988387	P28482	11.2
-CHEMBL1988387	P29317	13.1
-CHEMBL1988387	P29597	11.8
-CHEMBL1988387	P30530	14.799
-CHEMBL1988387	P31749	11.2
-CHEMBL1988387	P31751	11.2
-CHEMBL1988387	P35968	14.2002
-CHEMBL1988387	P41743	11.4
-CHEMBL1988387	P43405	12.2
-CHEMBL1988387	P45983	11.6
-CHEMBL1988387	P45984	11.8
-CHEMBL1988387	P48729	11.3
-CHEMBL1988387	P48730	11.2
-CHEMBL1988387	P49137	11.4
-CHEMBL1988387	P49760	11.2
-CHEMBL1988387	P49841	12.8
-CHEMBL1988387	P51617	11.4
-CHEMBL1988387	P51812	12.2
-CHEMBL1988387	P51955	12.6
-CHEMBL1988387	P52333	12.9
-CHEMBL1988387	P53778	11.4
-CHEMBL1988387	P68400	11.3
-CHEMBL1988387	P78368	11.2
-CHEMBL1988387	Q00535	11.2
-CHEMBL1988387	Q05397	13.2
-CHEMBL1988387	Q06187	14
-CHEMBL1988387	Q08881	13.5
-CHEMBL1988387	Q13131	11.9
-CHEMBL1988387	Q13153	11.4
-CHEMBL1988387	Q13188	13.2
-CHEMBL1988387	Q13464	13
-CHEMBL1988387	Q13554	11.2
-CHEMBL1988387	Q13555	11.3
-CHEMBL1988387	Q13557	11.4
-CHEMBL1988387	Q13627	11.3
-CHEMBL1988387	Q13976	11.8
-CHEMBL1988387	Q14012	11.4
-CHEMBL1988387	Q14289	13.3
-CHEMBL1988387	Q14680	13.1
-CHEMBL1988387	Q15303	11.6
-CHEMBL1988387	Q16288	12
-CHEMBL1988387	Q16513	11.2
-CHEMBL1988387	Q16620	13.8001
-CHEMBL1988387	Q16644	11.1
-CHEMBL1988387	Q7KZI7	12.5
-CHEMBL1988387	Q96SB4	12
-CHEMBL1988387	Q9H2G2	13.2
-CHEMBL1988387	Q9H2X6	13
-CHEMBL1988387	Q9HAZ1	11.1
-CHEMBL1988387	Q9HBH9	12.9
-CHEMBL1988387	Q9HCP0	11.3
-CHEMBL1988387	Q9NWZ3	11.1
-CHEMBL1988387	Q9NYL2	11.8
-CHEMBL1988387	Q9P1W9	11.9
-CHEMBL1988387	Q9UM73	12.7
-CHEMBL1988387	Q9Y6M4	11.3
-CHEMBL1988437	O00311	12
-CHEMBL1988437	O00444	13.8001
-CHEMBL1988437	O14757	11.3
-CHEMBL1988437	O14920	11.6
-CHEMBL1988437	O14965	13.9
-CHEMBL1988437	O15075	11.3
-CHEMBL1988437	O15111	11.5
-CHEMBL1988437	O15264	11.2
-CHEMBL1988437	O15530	11.8
-CHEMBL1988437	O43293	11.6
-CHEMBL1988437	O43781	11.3
-CHEMBL1988437	O60674	12
-CHEMBL1988437	O75116	11.6
-CHEMBL1988437	O75582	11.8
-CHEMBL1988437	O95819	12.9
-CHEMBL1988437	O96013	11.7
-CHEMBL1988437	O96017	11.5
-CHEMBL1988437	P00519	14.6003
-CHEMBL1988437	P00533	11.8
-CHEMBL1988437	P04626	11.9
-CHEMBL1988437	P04629	11.8
-CHEMBL1988437	P06213	11.4
-CHEMBL1988437	P06239	11.9
-CHEMBL1988437	P06241	12.1
-CHEMBL1988437	P06493	11.2
-CHEMBL1988437	P07333	13.2
-CHEMBL1988437	P07948	12.6
-CHEMBL1988437	P07949	12.9
-CHEMBL1988437	P08069	11.8
-CHEMBL1988437	P08581	11.9
-CHEMBL1988437	P10721	14.1
-CHEMBL1988437	P11309	11.3
-CHEMBL1988437	P11362	13.4
-CHEMBL1988437	P12931	11.8
-CHEMBL1988437	P15735	11.5
-CHEMBL1988437	P16234	14.3
-CHEMBL1988437	P17612	11.6
-CHEMBL1988437	P17948	14.2002
-CHEMBL1988437	P22607	13.3
-CHEMBL1988437	P23443	11.7
-CHEMBL1988437	P24941	11.2
-CHEMBL1988437	P27448	12.1
-CHEMBL1988437	P28482	11.2
-CHEMBL1988437	P29317	11.6
-CHEMBL1988437	P29597	12.6
-CHEMBL1988437	P30530	12.9
-CHEMBL1988437	P31749	11.2
-CHEMBL1988437	P31751	11.2
-CHEMBL1988437	P34947	11.5
-CHEMBL1988437	P35968	14.5001
-CHEMBL1988437	P36507	11.5
-CHEMBL1988437	P36888	11.9
-CHEMBL1988437	P45983	11.9
-CHEMBL1988437	P45984	11.5
-CHEMBL1988437	P48729	11.4
-CHEMBL1988437	P48730	11.2
-CHEMBL1988437	P49137	11.2
-CHEMBL1988437	P49336	11.8
-CHEMBL1988437	P49760	11.5
-CHEMBL1988437	P49841	11.6
-CHEMBL1988437	P50613	11.5
-CHEMBL1988437	P50750	11.9
-CHEMBL1988437	P51617	11.3
-CHEMBL1988437	P51812	12.2
-CHEMBL1988437	P51955	11.3
-CHEMBL1988437	P52333	11.7
-CHEMBL1988437	P53350	11.2
-CHEMBL1988437	P53667	12.2
-CHEMBL1988437	P53778	11.3
-CHEMBL1988437	P68400	11.6
-CHEMBL1988437	P78368	11.2
-CHEMBL1988437	Q00535	11.3
-CHEMBL1988437	Q02750	11.7
-CHEMBL1988437	Q04759	11.7
-CHEMBL1988437	Q04771	11.5
-CHEMBL1988437	Q04912	12.7
-CHEMBL1988437	Q05397	11.5
-CHEMBL1988437	Q06187	11.3
-CHEMBL1988437	Q07912	11.5
-CHEMBL1988437	Q08881	11.9
-CHEMBL1988437	Q13131	12.7
-CHEMBL1988437	Q13153	11.1
-CHEMBL1988437	Q13188	12.5
-CHEMBL1988437	Q13464	11.4
-CHEMBL1988437	Q13554	11.2
-CHEMBL1988437	Q13555	11.3
-CHEMBL1988437	Q13557	11.4
-CHEMBL1988437	Q13627	11.6
-CHEMBL1988437	Q13976	11.8
-CHEMBL1988437	Q14012	11.3
-CHEMBL1988437	Q14289	11.9
-CHEMBL1988437	Q14680	11.9
-CHEMBL1988437	Q15303	11.5
-CHEMBL1988437	Q16288	11.6
-CHEMBL1988437	Q16513	12.1
-CHEMBL1988437	Q16539	11.6
-CHEMBL1988437	Q16620	12
-CHEMBL1988437	Q16644	11.1
-CHEMBL1988437	Q7KZI7	12.4
-CHEMBL1988437	Q8IU85	11.7
-CHEMBL1988437	Q96GD4	14.2002
-CHEMBL1988437	Q96KB5	11.1
-CHEMBL1988437	Q96RG2	11.9
-CHEMBL1988437	Q96SB4	11.3
-CHEMBL1988437	Q9H2G2	12.7
-CHEMBL1988437	Q9H2X6	11.6
-CHEMBL1988437	Q9H4B4	11.2
-CHEMBL1988437	Q9HAZ1	11.8
-CHEMBL1988437	Q9HBH9	11.3
-CHEMBL1988437	Q9HCP0	11.3
-CHEMBL1988437	Q9NWZ3	11.1
-CHEMBL1988437	Q9NYL2	12
-CHEMBL1988437	Q9P1W9	11.9
-CHEMBL1988437	Q9UHD2	11.9
-CHEMBL1988437	Q9UM73	11.8
-CHEMBL1988437	Q9UQM7	11.3
-CHEMBL1988537	O00311	12
-CHEMBL1988537	O00444	12.9
-CHEMBL1988537	O14757	11.2
-CHEMBL1988537	O14965	12.4
-CHEMBL1988537	O15075	11.1
-CHEMBL1988537	O15264	11.3
-CHEMBL1988537	O15530	11.5
-CHEMBL1988537	O43293	12
-CHEMBL1988537	O43781	11.5
-CHEMBL1988537	O60674	11.9
-CHEMBL1988537	O75116	12.4
-CHEMBL1988537	O75582	12.8
-CHEMBL1988537	O95819	12
-CHEMBL1988537	O96013	11.4
-CHEMBL1988537	O96017	11.9
-CHEMBL1988537	P00519	12.3
-CHEMBL1988537	P00533	11.8
-CHEMBL1988537	P04626	11.9
-CHEMBL1988537	P04629	11.7
-CHEMBL1988537	P06213	11.4
-CHEMBL1988537	P06239	11.7
-CHEMBL1988537	P06241	12.2
-CHEMBL1988537	P06493	12.2
-CHEMBL1988537	P07332	11.8
-CHEMBL1988537	P07333	11.7
-CHEMBL1988537	P07948	11.9
-CHEMBL1988537	P07949	12
-CHEMBL1988537	P08069	12
-CHEMBL1988537	P08581	11.6
-CHEMBL1988537	P08922	12.3
-CHEMBL1988537	P10721	12
-CHEMBL1988537	P11309	11.6
-CHEMBL1988537	P11362	11.4
-CHEMBL1988537	P12931	11.8
-CHEMBL1988537	P15735	12.4
-CHEMBL1988537	P17612	11.8
-CHEMBL1988537	P22607	11.8
-CHEMBL1988537	P23443	12.2
-CHEMBL1988537	P24941	11.8
-CHEMBL1988537	P27448	11.3
-CHEMBL1988537	P28482	11.2
-CHEMBL1988537	P29317	11.6
-CHEMBL1988537	P29597	11.8
-CHEMBL1988537	P30530	11.8
-CHEMBL1988537	P31749	11.2
-CHEMBL1988537	P31751	11.2
-CHEMBL1988537	P35968	11.7
-CHEMBL1988537	P36888	12.1
-CHEMBL1988537	P41743	11.4
-CHEMBL1988537	P43405	11.9
-CHEMBL1988537	P45983	11.6
-CHEMBL1988537	P45984	11.5
-CHEMBL1988537	P48729	11.3
-CHEMBL1988537	P48730	11.3
-CHEMBL1988537	P49137	11.2
-CHEMBL1988537	P49760	11.8
-CHEMBL1988537	P49841	11.4
-CHEMBL1988537	P51617	11.2
-CHEMBL1988537	P51812	11.7
-CHEMBL1988537	P51955	11.1
-CHEMBL1988537	P52333	11.9
-CHEMBL1988537	P53350	11.2
-CHEMBL1988537	P53667	11.3
-CHEMBL1988537	P53778	11.3
-CHEMBL1988537	P68400	11.7
-CHEMBL1988537	P78368	11.2
-CHEMBL1988537	Q00535	12.2
-CHEMBL1988537	Q05397	11.9
-CHEMBL1988537	Q06187	12
-CHEMBL1988537	Q08881	11.9
-CHEMBL1988537	Q13131	11.9
-CHEMBL1988537	Q13153	11.1
-CHEMBL1988537	Q13188	12.2
-CHEMBL1988537	Q13464	12
-CHEMBL1988537	Q13554	12.8
-CHEMBL1988537	Q13555	12.9
-CHEMBL1988537	Q13557	12.8
-CHEMBL1988537	Q13627	12.4
-CHEMBL1988537	Q13976	11.8
-CHEMBL1988537	Q14012	11.8
-CHEMBL1988537	Q14289	11.9
-CHEMBL1988537	Q14680	11.9
-CHEMBL1988537	Q15303	11.5
-CHEMBL1988537	Q16288	12.2
-CHEMBL1988537	Q16513	12.1
-CHEMBL1988537	Q16620	11.4
-CHEMBL1988537	Q16644	11.1
-CHEMBL1988537	Q7KZI7	11.8
-CHEMBL1988537	Q96GD4	13.3
-CHEMBL1988537	Q96KB5	11.6
-CHEMBL1988537	Q96SB4	11.2
-CHEMBL1988537	Q9H2G2	11.8
-CHEMBL1988537	Q9H2X6	11.6
-CHEMBL1988537	Q9H4B4	11.2
-CHEMBL1988537	Q9HAZ1	13
-CHEMBL1988537	Q9HBH9	11.1
-CHEMBL1988537	Q9HCP0	11.3
-CHEMBL1988537	Q9NYL2	11.2
-CHEMBL1988537	Q9P1W9	11.9
-CHEMBL1988537	Q9Y6M4	11.3
-CHEMBL1988594	O00311	12
-CHEMBL1988594	O00444	14.1
-CHEMBL1988594	O14757	11.2
-CHEMBL1988594	O15075	11.1
-CHEMBL1988594	O15264	11.2
-CHEMBL1988594	O15530	13.1
-CHEMBL1988594	O43293	12
-CHEMBL1988594	O43781	11.6
-CHEMBL1988594	O60674	11.9
-CHEMBL1988594	O75116	11.2
-CHEMBL1988594	O75582	11.8
-CHEMBL1988594	O95819	13.2
-CHEMBL1988594	O96013	11.4
-CHEMBL1988594	O96017	15.3
-CHEMBL1988594	P00519	12.3
-CHEMBL1988594	P00533	11.8
-CHEMBL1988594	P04626	11.9
-CHEMBL1988594	P04629	11.7
-CHEMBL1988594	P06213	11.4
-CHEMBL1988594	P06239	12.4
-CHEMBL1988594	P06241	12.2
-CHEMBL1988594	P06493	13.4
-CHEMBL1988594	P07332	12.4
-CHEMBL1988594	P07333	11.7
-CHEMBL1988594	P07948	12
-CHEMBL1988594	P08069	11.8
-CHEMBL1988594	P08581	12.1
-CHEMBL1988594	P08922	11.8
-CHEMBL1988594	P10721	12
-CHEMBL1988594	P11309	11.1
-CHEMBL1988594	P11362	11.4
-CHEMBL1988594	P12931	11.8
-CHEMBL1988594	P15735	11.4
-CHEMBL1988594	P17612	11.2
-CHEMBL1988594	P17948	12.5
-CHEMBL1988594	P22607	11.8
-CHEMBL1988594	P24941	11.2
-CHEMBL1988594	P27448	12.3
-CHEMBL1988594	P28482	11.2
-CHEMBL1988594	P29317	11.6
-CHEMBL1988594	P29597	11.8
-CHEMBL1988594	P30530	12.2
-CHEMBL1988594	P31749	11.2
-CHEMBL1988594	P31751	11.2
-CHEMBL1988594	P35968	11.2
-CHEMBL1988594	P36888	11.7
-CHEMBL1988594	P41743	11.4
-CHEMBL1988594	P43405	12
-CHEMBL1988594	P45983	11.6
-CHEMBL1988594	P45984	11.5
-CHEMBL1988594	P48729	11.3
-CHEMBL1988594	P48730	11.2
-CHEMBL1988594	P49137	11.2
-CHEMBL1988594	P49760	11.3
-CHEMBL1988594	P49841	11.3
-CHEMBL1988594	P51617	11.5
-CHEMBL1988594	P51812	11.2
-CHEMBL1988594	P51955	11.1
-CHEMBL1988594	P52333	12.1
-CHEMBL1988594	P53350	11.5
-CHEMBL1988594	P53667	11.8
-CHEMBL1988594	P53778	11.3
-CHEMBL1988594	P68400	11.3
-CHEMBL1988594	P78368	11.6
-CHEMBL1988594	Q00535	11.1
-CHEMBL1988594	Q05397	11.9
-CHEMBL1988594	Q06187	12
-CHEMBL1988594	Q08881	11.9
-CHEMBL1988594	Q13131	13.1
-CHEMBL1988594	Q13153	11.1
-CHEMBL1988594	Q13188	12.6
-CHEMBL1988594	Q13464	11.1
-CHEMBL1988594	Q13554	11.4
-CHEMBL1988594	Q13555	11.4
-CHEMBL1988594	Q13557	11.8
-CHEMBL1988594	Q13627	11.3
-CHEMBL1988594	Q13882	11.7
-CHEMBL1988594	Q13976	12.8
-CHEMBL1988594	Q14012	11.5
-CHEMBL1988594	Q14289	11.9
-CHEMBL1988594	Q14680	12.6
-CHEMBL1988594	Q15303	11.5
-CHEMBL1988594	Q16288	12
-CHEMBL1988594	Q16513	11.4
-CHEMBL1988594	Q16620	11.4
-CHEMBL1988594	Q16644	11.1
-CHEMBL1988594	Q7KZI7	12.6
-CHEMBL1988594	Q96KB5	11.1
-CHEMBL1988594	Q96SB4	11.4
-CHEMBL1988594	Q9H2G2	13.2
-CHEMBL1988594	Q9H2X6	12.1
-CHEMBL1988594	Q9H4B4	11.2
-CHEMBL1988594	Q9HAZ1	12.3
-CHEMBL1988594	Q9HBH9	13.7
-CHEMBL1988594	Q9HCP0	11.3
-CHEMBL1988594	Q9NWZ3	12.3
-CHEMBL1988594	Q9NYL2	11.9
-CHEMBL1988594	Q9P1W9	11.9
-CHEMBL1988594	Q9UM73	12
-CHEMBL1988594	Q9Y6M4	11.3
-CHEMBL1988608	O00311	12
-CHEMBL1988608	O00444	12.2
-CHEMBL1988608	O14757	12.1
-CHEMBL1988608	O14965	11.9
-CHEMBL1988608	O15075	11.1
-CHEMBL1988608	O15264	11.2
-CHEMBL1988608	O15530	11.5
-CHEMBL1988608	O43293	12
-CHEMBL1988608	O43781	11.7
-CHEMBL1988608	O60674	12.5
-CHEMBL1988608	O75116	13.4
-CHEMBL1988608	O75582	11.8
-CHEMBL1988608	O95819	11.4
-CHEMBL1988608	O96013	11.4
-CHEMBL1988608	O96017	12.8
-CHEMBL1988608	P00519	12.3
-CHEMBL1988608	P00533	11.8
-CHEMBL1988608	P04626	11.9
-CHEMBL1988608	P04629	11.7
-CHEMBL1988608	P06213	11.4
-CHEMBL1988608	P06239	11.7
-CHEMBL1988608	P06241	12.2
-CHEMBL1988608	P06493	12.4
-CHEMBL1988608	P07332	11.8
-CHEMBL1988608	P07333	11.7
-CHEMBL1988608	P07948	11.9
-CHEMBL1988608	P07949	12
-CHEMBL1988608	P08069	11.8
-CHEMBL1988608	P08581	11.6
-CHEMBL1988608	P08922	11.8
-CHEMBL1988608	P10721	12
-CHEMBL1988608	P11309	12.4
-CHEMBL1988608	P11362	11.4
-CHEMBL1988608	P12931	11.8
-CHEMBL1988608	P15735	11.4
-CHEMBL1988608	P17612	12.5
-CHEMBL1988608	P17948	12.5
-CHEMBL1988608	P22607	11.8
-CHEMBL1988608	P23443	13.3
-CHEMBL1988608	P24941	12
-CHEMBL1988608	P27448	11.3
-CHEMBL1988608	P28482	12.3
-CHEMBL1988608	P29317	11.6
-CHEMBL1988608	P29597	11.8
-CHEMBL1988608	P30530	11.8
-CHEMBL1988608	P31749	11.8
-CHEMBL1988608	P31751	11.8
-CHEMBL1988608	P35968	11.2
-CHEMBL1988608	P36888	11.7
-CHEMBL1988608	P41743	11.4
-CHEMBL1988608	P43405	11.9
-CHEMBL1988608	P45983	11.6
-CHEMBL1988608	P45984	11.5
-CHEMBL1988608	P48729	11.3
-CHEMBL1988608	P48730	11.2
-CHEMBL1988608	P49137	11.2
-CHEMBL1988608	P49760	12.2
-CHEMBL1988608	P49841	13.2
-CHEMBL1988608	P51617	11.2
-CHEMBL1988608	P51812	12.9
-CHEMBL1988608	P51955	11.2
-CHEMBL1988608	P52333	11.9
-CHEMBL1988608	P53350	11.2
-CHEMBL1988608	P53667	11.1
-CHEMBL1988608	P53778	11.3
-CHEMBL1988608	P68400	11.6
-CHEMBL1988608	P78368	11.2
-CHEMBL1988608	Q00535	11.3
-CHEMBL1988608	Q05397	11.9
-CHEMBL1988608	Q06187	12
-CHEMBL1988608	Q08881	11.9
-CHEMBL1988608	Q13131	11.9
-CHEMBL1988608	Q13153	11.1
-CHEMBL1988608	Q13188	11.2
-CHEMBL1988608	Q13464	13.6
-CHEMBL1988608	Q13554	11.2
-CHEMBL1988608	Q13555	11.3
-CHEMBL1988608	Q13557	11.3
-CHEMBL1988608	Q13627	12.2
-CHEMBL1988608	Q13882	11.7
-CHEMBL1988608	Q13976	14.4002
-CHEMBL1988608	Q14012	11.4
-CHEMBL1988608	Q14289	11.9
-CHEMBL1988608	Q14680	11.9
-CHEMBL1988608	Q15303	11.5
-CHEMBL1988608	Q16288	12
-CHEMBL1988608	Q16513	13.4
-CHEMBL1988608	Q16620	11.4
-CHEMBL1988608	Q16644	11.1
-CHEMBL1988608	Q7KZI7	11.3
-CHEMBL1988608	Q96GD4	12.8
-CHEMBL1988608	Q96KB5	11.4
-CHEMBL1988608	Q96SB4	11.2
-CHEMBL1988608	Q9H2G2	11.2
-CHEMBL1988608	Q9H2X6	11.6
-CHEMBL1988608	Q9H4B4	11.2
-CHEMBL1988608	Q9HAZ1	13.3
-CHEMBL1988608	Q9HBH9	11.4
-CHEMBL1988608	Q9HCP0	11.3
-CHEMBL1988608	Q9NYL2	11.2
-CHEMBL1988608	Q9P1W9	11.9
-CHEMBL1988608	Q9UM73	12
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-CHEMBL1990912	O00311	12
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-CHEMBL1990912	O14757	11.2
-CHEMBL1990912	O14965	11.9
-CHEMBL1990912	O15075	11.1
-CHEMBL1990912	O15264	11.2
-CHEMBL1990912	O15530	11.5
-CHEMBL1990912	O43293	12
-CHEMBL1990912	O43781	12.3
-CHEMBL1990912	O60674	12
-CHEMBL1990912	O75116	11.4
-CHEMBL1990912	O75582	11.8
-CHEMBL1990912	O95819	12.6
-CHEMBL1990912	O96013	11.4
-CHEMBL1990912	O96017	11.9
-CHEMBL1990912	P00519	12.3
-CHEMBL1990912	P00533	11.8
-CHEMBL1990912	P04626	11.9
-CHEMBL1990912	P04629	11.7
-CHEMBL1990912	P06213	11.4
-CHEMBL1990912	P06239	11.7
-CHEMBL1990912	P06241	12.2
-CHEMBL1990912	P06493	12.4
-CHEMBL1990912	P07333	11.7
-CHEMBL1990912	P07948	11.9
-CHEMBL1990912	P07949	12
-CHEMBL1990912	P08069	11.8
-CHEMBL1990912	P08581	11.6
-CHEMBL1990912	P08922	11.8
-CHEMBL1990912	P10721	12
-CHEMBL1990912	P11309	11.2
-CHEMBL1990912	P11362	11.4
-CHEMBL1990912	P12931	11.8
-CHEMBL1990912	P15735	11.4
-CHEMBL1990912	P17612	11.2
-CHEMBL1990912	P17948	12.5
-CHEMBL1990912	P22607	11.8
-CHEMBL1990912	P23443	11.3
-CHEMBL1990912	P24941	13
-CHEMBL1990912	P27448	11.3
-CHEMBL1990912	P28482	11.4
-CHEMBL1990912	P29317	11.6
-CHEMBL1990912	P29597	11.8
-CHEMBL1990912	P30530	11.8
-CHEMBL1990912	P31749	11.2
-CHEMBL1990912	P31751	11.2
-CHEMBL1990912	P35968	11.2
-CHEMBL1990912	P36888	11.7
-CHEMBL1990912	P41743	11.4
-CHEMBL1990912	P43405	11.9
-CHEMBL1990912	P45983	11.6
-CHEMBL1990912	P45984	11.5
-CHEMBL1990912	P48729	11.3
-CHEMBL1990912	P48730	11.2
-CHEMBL1990912	P49137	11.2
-CHEMBL1990912	P49336	12
-CHEMBL1990912	P49760	13.1
-CHEMBL1990912	P49841	12.1
-CHEMBL1990912	P51617	11.3
-CHEMBL1990912	P51812	11.2
-CHEMBL1990912	P51955	11.1
-CHEMBL1990912	P52333	11.9
-CHEMBL1990912	P53350	11.2
-CHEMBL1990912	P53667	11.2
-CHEMBL1990912	P53778	11.3
-CHEMBL1990912	P68400	11.3
-CHEMBL1990912	P78368	11.2
-CHEMBL1990912	Q00535	12.9
-CHEMBL1990912	Q05397	11.9
-CHEMBL1990912	Q06187	12
-CHEMBL1990912	Q08881	11.9
-CHEMBL1990912	Q13131	11.9
-CHEMBL1990912	Q13153	11.1
-CHEMBL1990912	Q13188	11.2
-CHEMBL1990912	Q13464	11.1
-CHEMBL1990912	Q13554	11.2
-CHEMBL1990912	Q13555	11.3
-CHEMBL1990912	Q13557	11.3
-CHEMBL1990912	Q13627	13.7
-CHEMBL1990912	Q13882	11.7
-CHEMBL1990912	Q13976	11.8
-CHEMBL1990912	Q14012	11.3
-CHEMBL1990912	Q14289	11.9
-CHEMBL1990912	Q14680	11.9
-CHEMBL1990912	Q15303	11.5
-CHEMBL1990912	Q16513	11.2
-CHEMBL1990912	Q16620	11.4
-CHEMBL1990912	Q16644	11.1
-CHEMBL1990912	Q7KZI7	11.7
-CHEMBL1990912	Q96GD4	12.1
-CHEMBL1990912	Q96KB5	11.1
-CHEMBL1990912	Q96SB4	11.2
-CHEMBL1990912	Q9H2G2	11.1
-CHEMBL1990912	Q9H2X6	11.6
-CHEMBL1990912	Q9H4B4	11.2
-CHEMBL1990912	Q9HAZ1	14.6003
-CHEMBL1990912	Q9HBH9	12
-CHEMBL1990912	Q9HCP0	11.3
-CHEMBL1990912	Q9NWZ3	11.1
-CHEMBL1990912	Q9NYL2	11.2
-CHEMBL1990912	Q9P1W9	11.9
-CHEMBL1990912	Q9Y6M4	11.3
-CHEMBL1991063	O00311	14
-CHEMBL1991063	O00444	12
-CHEMBL1991063	O14757	11.2
-CHEMBL1991063	O14965	12.1
-CHEMBL1991063	O15075	11.8
-CHEMBL1991063	O15264	12.3
-CHEMBL1991063	O15530	11.8
-CHEMBL1991063	O43293	13
-CHEMBL1991063	O43781	14.1
-CHEMBL1991063	O60674	11.9
-CHEMBL1991063	O75582	14.9996
-CHEMBL1991063	O96013	13.2
-CHEMBL1991063	O96017	12.5
-CHEMBL1991063	P00519	12.3
-CHEMBL1991063	P04626	11.9
-CHEMBL1991063	P04629	11.7
-CHEMBL1991063	P06213	11.7
-CHEMBL1991063	P06239	11.7
-CHEMBL1991063	P06241	12.2
-CHEMBL1991063	P06493	13.4
-CHEMBL1991063	P07332	11.8
-CHEMBL1991063	P07333	11.7
-CHEMBL1991063	P07948	11.9
-CHEMBL1991063	P07949	12.2
-CHEMBL1991063	P08069	11.8
-CHEMBL1991063	P08581	11.6
-CHEMBL1991063	P08922	12.3
-CHEMBL1991063	P10721	12
-CHEMBL1991063	P11309	14.3
-CHEMBL1991063	P11362	11.4
-CHEMBL1991063	P12931	11.8
-CHEMBL1991063	P15735	12.1
-CHEMBL1991063	P17948	12.5
-CHEMBL1991063	P22607	11.8
-CHEMBL1991063	P23443	13.7
-CHEMBL1991063	P24941	13.7
-CHEMBL1991063	P27448	12.6
-CHEMBL1991063	P28482	13.5
-CHEMBL1991063	P29317	11.6
-CHEMBL1991063	P29597	11.8
-CHEMBL1991063	P30530	12.8
-CHEMBL1991063	P31751	14
-CHEMBL1991063	P35968	11.2
-CHEMBL1991063	P36888	13.1
-CHEMBL1991063	P41743	12.1
-CHEMBL1991063	P43405	11.9
-CHEMBL1991063	P45983	11.7
-CHEMBL1991063	P45984	11.6
-CHEMBL1991063	P48729	12.6
-CHEMBL1991063	P48730	13.5
-CHEMBL1991063	P49137	11.5
-CHEMBL1991063	P49336	14
-CHEMBL1991063	P49841	13.6
-CHEMBL1991063	P50613	13.8001
-CHEMBL1991063	P50750	12.8
-CHEMBL1991063	P51617	12.4
-CHEMBL1991063	P51812	13.9
-CHEMBL1991063	P51955	11.1
-CHEMBL1991063	P52333	12
-CHEMBL1991063	P53350	11.2
-CHEMBL1991063	P53778	12.5
-CHEMBL1991063	P68400	11.3
-CHEMBL1991063	P78368	13
-CHEMBL1991063	Q00535	14
-CHEMBL1991063	Q05397	11.9
-CHEMBL1991063	Q06187	12
-CHEMBL1991063	Q08881	11.9
-CHEMBL1991063	Q13131	13.6
-CHEMBL1991063	Q13153	12.2
-CHEMBL1991063	Q13188	13.3
-CHEMBL1991063	Q13554	12.7
-CHEMBL1991063	Q13555	13.9
-CHEMBL1991063	Q13557	14
-CHEMBL1991063	Q13882	11.7
-CHEMBL1991063	Q13976	14.2002
-CHEMBL1991063	Q14012	12.7
-CHEMBL1991063	Q14289	12.2
-CHEMBL1991063	Q14680	12.8
-CHEMBL1991063	Q15303	11.5
-CHEMBL1991063	Q16288	12
-CHEMBL1991063	Q16513	13.8001
-CHEMBL1991063	Q16620	11.4
-CHEMBL1991063	Q16644	11.1
-CHEMBL1991063	Q7KZI7	12.7
-CHEMBL1991063	Q96GD4	12.7
-CHEMBL1991063	Q96KB5	11.5
-CHEMBL1991063	Q96SB4	11.4
-CHEMBL1991063	Q9H2G2	11.9
-CHEMBL1991063	Q9H2X6	13
-CHEMBL1991063	Q9H4B4	11.2
-CHEMBL1991063	Q9HBH9	12.7
-CHEMBL1991063	Q9HCP0	13
-CHEMBL1991063	Q9NWZ3	13
-CHEMBL1991063	Q9NYL2	11.2
-CHEMBL1991063	Q9P1W9	14
-CHEMBL1991063	Q9UM73	12.2
-CHEMBL1991063	Q9Y6M4	12.9
-CHEMBL1991078	O00311	14.9996
-CHEMBL1991078	O00444	13.2
-CHEMBL1991078	O14757	11.5
-CHEMBL1991078	O14965	12.5
-CHEMBL1991078	O15075	11.4
-CHEMBL1991078	O15264	12.4
-CHEMBL1991078	O15530	12.1
-CHEMBL1991078	O43293	13.6
-CHEMBL1991078	O43781	12.3
-CHEMBL1991078	O60674	13
-CHEMBL1991078	O75116	12.2
-CHEMBL1991078	O95819	12.4
-CHEMBL1991078	O96013	12.4
-CHEMBL1991078	O96017	13.4
-CHEMBL1991078	P00519	12.3
-CHEMBL1991078	P00533	11.8
-CHEMBL1991078	P04629	11.9
-CHEMBL1991078	P06213	12
-CHEMBL1991078	P06239	11.7
-CHEMBL1991078	P06241	12.7
-CHEMBL1991078	P06493	13.5
-CHEMBL1991078	P07332	11.8
-CHEMBL1991078	P07333	11.9
-CHEMBL1991078	P07948	12.4
-CHEMBL1991078	P07949	13
-CHEMBL1991078	P08069	11.8
-CHEMBL1991078	P08581	11.6
-CHEMBL1991078	P10721	12
-CHEMBL1991078	P11309	11.4
-CHEMBL1991078	P11362	12.4
-CHEMBL1991078	P12931	12.6
-CHEMBL1991078	P15735	12.6
-CHEMBL1991078	P17612	12.4
-CHEMBL1991078	P17948	12.8
-CHEMBL1991078	P22607	12.9
-CHEMBL1991078	P23443	13.1
-CHEMBL1991078	P24941	14
-CHEMBL1991078	P27448	13.3
-CHEMBL1991078	P28482	13.1
-CHEMBL1991078	P29317	11.6
-CHEMBL1991078	P29597	13.8001
-CHEMBL1991078	P31749	11.3
-CHEMBL1991078	P31751	11.2
-CHEMBL1991078	P34947	12.5
-CHEMBL1991078	P35968	12.5
-CHEMBL1991078	P36888	12
-CHEMBL1991078	P41743	11.5
-CHEMBL1991078	P43405	13.8001
-CHEMBL1991078	P45983	12.3
-CHEMBL1991078	P45984	12.7
-CHEMBL1991078	P48729	12.5
-CHEMBL1991078	P48730	12.1
-CHEMBL1991078	P49137	11.8
-CHEMBL1991078	P49336	11.5
-CHEMBL1991078	P49760	13.3
-CHEMBL1991078	P49841	13.1
-CHEMBL1991078	P50613	13
-CHEMBL1991078	P50750	12.4
-CHEMBL1991078	P51812	12
-CHEMBL1991078	P51955	11.3
-CHEMBL1991078	P52333	12.1
-CHEMBL1991078	P53350	11.2
-CHEMBL1991078	P53778	12.3
-CHEMBL1991078	P68400	13.9
-CHEMBL1991078	P78368	14.3
-CHEMBL1991078	Q00535	14
-CHEMBL1991078	Q02750	12
-CHEMBL1991078	Q04771	12.1
-CHEMBL1991078	Q04912	12.2
-CHEMBL1991078	Q05397	11.3
-CHEMBL1991078	Q06187	11.5
-CHEMBL1991078	Q07912	11.5
-CHEMBL1991078	Q13131	13.3
-CHEMBL1991078	Q13153	11.1
-CHEMBL1991078	Q13188	12.2
-CHEMBL1991078	Q13464	12
-CHEMBL1991078	Q13554	12
-CHEMBL1991078	Q13555	12.6
-CHEMBL1991078	Q13557	12.2
-CHEMBL1991078	Q13627	13.1
-CHEMBL1991078	Q13976	12.3
-CHEMBL1991078	Q14012	11.9
-CHEMBL1991078	Q14680	12.5
-CHEMBL1991078	Q15303	11.5
-CHEMBL1991078	Q16288	13.2
-CHEMBL1991078	Q16513	12.4
-CHEMBL1991078	Q16539	11.5
-CHEMBL1991078	Q16620	11.4
-CHEMBL1991078	Q16644	11.1
-CHEMBL1991078	Q8IU85	12.7
-CHEMBL1991078	Q96GD4	12.8
-CHEMBL1991078	Q96KB5	11.1
-CHEMBL1991078	Q96SB4	11.9
-CHEMBL1991078	Q9H2G2	11.8
-CHEMBL1991078	Q9H2X6	13.7
-CHEMBL1991078	Q9HBH9	11.6
-CHEMBL1991078	Q9HCP0	13.7
-CHEMBL1991078	Q9NWZ3	11.7
-CHEMBL1991078	Q9NYL2	11.2
-CHEMBL1991078	Q9P1W9	11.7
-CHEMBL1991078	Q9UHD2	13.7
-CHEMBL1991078	Q9UM73	11.3
-CHEMBL1991078	Q9UQM7	12.5
-CHEMBL1991078	Q9Y6M4	13.2
-CHEMBL1991138	O00311	12
-CHEMBL1991138	O00444	11.5
-CHEMBL1991138	O14757	11.2
-CHEMBL1991138	O14920	11.6
-CHEMBL1991138	O14965	11.5
-CHEMBL1991138	O15075	11.1
-CHEMBL1991138	O15111	11.5
-CHEMBL1991138	O15264	11.2
-CHEMBL1991138	O15530	11.5
-CHEMBL1991138	O43293	12
-CHEMBL1991138	O43781	11.3
-CHEMBL1991138	O60674	11.9
-CHEMBL1991138	O75116	12.5
-CHEMBL1991138	O75582	11.8
-CHEMBL1991138	O95819	11.1
-CHEMBL1991138	O96013	11.6
-CHEMBL1991138	O96017	11.4
-CHEMBL1991138	P00533	11.8
-CHEMBL1991138	P04626	11.9
-CHEMBL1991138	P04629	11.7
-CHEMBL1991138	P06213	13.2
-CHEMBL1991138	P06239	11.9
-CHEMBL1991138	P06493	11.2
-CHEMBL1991138	P07332	11.8
-CHEMBL1991138	P07333	11.7
-CHEMBL1991138	P07948	12.1
-CHEMBL1991138	P07949	12.3
-CHEMBL1991138	P08069	13.1
-CHEMBL1991138	P08581	11.6
-CHEMBL1991138	P08922	11.8
-CHEMBL1991138	P10721	12
-CHEMBL1991138	P11309	11.1
-CHEMBL1991138	P11362	11.5
-CHEMBL1991138	P12931	11.8
-CHEMBL1991138	P15735	11.4
-CHEMBL1991138	P17612	11.2
-CHEMBL1991138	P22607	11.8
-CHEMBL1991138	P23443	11.6
-CHEMBL1991138	P24941	11.2
-CHEMBL1991138	P27448	11.3
-CHEMBL1991138	P28482	11.2
-CHEMBL1991138	P29317	11.4
-CHEMBL1991138	P29597	11.8
-CHEMBL1991138	P30530	11.8
-CHEMBL1991138	P31749	11.2
-CHEMBL1991138	P31751	11.2
-CHEMBL1991138	P35968	11.2
-CHEMBL1991138	P36888	12.3
-CHEMBL1991138	P41743	11.4
-CHEMBL1991138	P43405	11.9
-CHEMBL1991138	P45983	11.6
-CHEMBL1991138	P45984	11.5
-CHEMBL1991138	P48729	11.3
-CHEMBL1991138	P48730	11.4
-CHEMBL1991138	P49137	11.2
-CHEMBL1991138	P49760	11.2
-CHEMBL1991138	P49841	11.3
-CHEMBL1991138	P51617	11.2
-CHEMBL1991138	P51812	11.2
-CHEMBL1991138	P51955	11.1
-CHEMBL1991138	P52333	11.9
-CHEMBL1991138	P53350	11.2
-CHEMBL1991138	P53667	11.1
-CHEMBL1991138	P53778	11.3
-CHEMBL1991138	P68400	11.3
-CHEMBL1991138	P78368	11.2
-CHEMBL1991138	Q00535	11.1
-CHEMBL1991138	Q05397	11.9
-CHEMBL1991138	Q06187	12
-CHEMBL1991138	Q08881	11.9
-CHEMBL1991138	Q13131	11.3
-CHEMBL1991138	Q13153	11.1
-CHEMBL1991138	Q13188	11.3
-CHEMBL1991138	Q13464	12
-CHEMBL1991138	Q13554	11.2
-CHEMBL1991138	Q13555	11.3
-CHEMBL1991138	Q13557	11.3
-CHEMBL1991138	Q13627	11.3
-CHEMBL1991138	Q13882	12.2
-CHEMBL1991138	Q13976	11.8
-CHEMBL1991138	Q14012	11.3
-CHEMBL1991138	Q14289	11.9
-CHEMBL1991138	Q14680	11.9
-CHEMBL1991138	Q15303	12
-CHEMBL1991138	Q16288	12.1
-CHEMBL1991138	Q16513	11.2
-CHEMBL1991138	Q16620	11.4
-CHEMBL1991138	Q16644	11.1
-CHEMBL1991138	Q7KZI7	11.2
-CHEMBL1991138	Q96GD4	11.7
-CHEMBL1991138	Q96KB5	11.1
-CHEMBL1991138	Q96SB4	11.2
-CHEMBL1991138	Q9H2G2	11.1
-CHEMBL1991138	Q9H2X6	11.6
-CHEMBL1991138	Q9H4B4	11.2
-CHEMBL1991138	Q9HAZ1	11.1
-CHEMBL1991138	Q9HBH9	11.3
-CHEMBL1991138	Q9HCP0	11.3
-CHEMBL1991138	Q9NWZ3	11.1
-CHEMBL1991138	Q9NYL2	11.2
-CHEMBL1991138	Q9P1W9	11.9
-CHEMBL1991138	Q9UM73	12
-CHEMBL1991138	Q9Y6M4	11.3
-CHEMBL1991188	O00311	12
-CHEMBL1991188	O00444	11.5
-CHEMBL1991188	O14757	11.2
-CHEMBL1991188	O15075	11.1
-CHEMBL1991188	O15264	11.2
-CHEMBL1991188	O15530	11.5
-CHEMBL1991188	O43293	12
-CHEMBL1991188	O43781	11.3
-CHEMBL1991188	O60674	11.9
-CHEMBL1991188	O95819	11.2
-CHEMBL1991188	O96013	11.4
-CHEMBL1991188	O96017	11.9
-CHEMBL1991188	P00519	12.3
-CHEMBL1991188	P00533	11.8
-CHEMBL1991188	P04626	11.9
-CHEMBL1991188	P04629	11.7
-CHEMBL1991188	P06213	11.4
-CHEMBL1991188	P06239	11.7
-CHEMBL1991188	P06241	12.2
-CHEMBL1991188	P06493	12.2
-CHEMBL1991188	P07333	11.7
-CHEMBL1991188	P07949	12
-CHEMBL1991188	P08069	11.8
-CHEMBL1991188	P08581	11.6
-CHEMBL1991188	P08922	11.8
-CHEMBL1991188	P10721	12
-CHEMBL1991188	P11309	11.1
-CHEMBL1991188	P11362	11.4
-CHEMBL1991188	P12931	11.8
-CHEMBL1991188	P15735	11.4
-CHEMBL1991188	P17612	12.7
-CHEMBL1991188	P17948	12.5
-CHEMBL1991188	P22607	11.8
-CHEMBL1991188	P23443	12.6
-CHEMBL1991188	P24941	12.8
-CHEMBL1991188	P27448	11.6
-CHEMBL1991188	P28482	13.1
-CHEMBL1991188	P29317	11.6
-CHEMBL1991188	P29597	11.8
-CHEMBL1991188	P31749	11.4
-CHEMBL1991188	P31751	11.2
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-CHEMBL1991188	P36888	11.7
-CHEMBL1991188	P41743	11.4
-CHEMBL1991188	P43405	11.9
-CHEMBL1991188	P45983	11.6
-CHEMBL1991188	P45984	11.5
-CHEMBL1991188	P48729	11.3
-CHEMBL1991188	P48730	11.2
-CHEMBL1991188	P49137	11.2
-CHEMBL1991188	P49760	11.3
-CHEMBL1991188	P49841	13.5
-CHEMBL1991188	P51617	11.7
-CHEMBL1991188	P51812	12.1
-CHEMBL1991188	P51955	11.1
-CHEMBL1991188	P52333	11.9
-CHEMBL1991188	P53350	11.2
-CHEMBL1991188	P53778	11.3
-CHEMBL1991188	P68400	11.3
-CHEMBL1991188	P78368	11.2
-CHEMBL1991188	Q00535	11.7
-CHEMBL1991188	Q06187	12
-CHEMBL1991188	Q08881	11.9
-CHEMBL1991188	Q13131	11.9
-CHEMBL1991188	Q13153	11.1
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-CHEMBL1991188	Q13464	13.8001
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-CHEMBL1991188	Q13555	11.3
-CHEMBL1991188	Q13557	11.3
-CHEMBL1991188	Q13627	12.1
-CHEMBL1991188	Q13882	11.7
-CHEMBL1991188	Q13976	13.7
-CHEMBL1991188	Q14012	11.4
-CHEMBL1991188	Q14680	11.9
-CHEMBL1991188	Q15303	11.5
-CHEMBL1991188	Q16288	12
-CHEMBL1991188	Q16513	13
-CHEMBL1991188	Q16620	11.4
-CHEMBL1991188	Q16644	11.1
-CHEMBL1991188	Q7KZI7	11.2
-CHEMBL1991188	Q96GD4	11.3
-CHEMBL1991188	Q96KB5	11.1
-CHEMBL1991188	Q96SB4	11.2
-CHEMBL1991188	Q9H2G2	11.3
-CHEMBL1991188	Q9H2X6	11.6
-CHEMBL1991188	Q9H4B4	11.2
-CHEMBL1991188	Q9HAZ1	12.6
-CHEMBL1991188	Q9HBH9	11.1
-CHEMBL1991188	Q9HCP0	11.3
-CHEMBL1991188	Q9NWZ3	11.1
-CHEMBL1991188	Q9NYL2	11.2
-CHEMBL1991188	Q9P1W9	11.9
-CHEMBL1991188	Q9UM73	12
-CHEMBL1991188	Q9Y6M4	11.3
-CHEMBL1991285	O00311	12
-CHEMBL1991285	O00444	11.9
-CHEMBL1991285	O14757	13.1
-CHEMBL1991285	O14920	11.6
-CHEMBL1991285	O14965	11.7
-CHEMBL1991285	O15075	11.1
-CHEMBL1991285	O15111	11.5
-CHEMBL1991285	O15264	11.2
-CHEMBL1991285	O15530	11.7
-CHEMBL1991285	O43293	12
-CHEMBL1991285	O43781	11.3
-CHEMBL1991285	O60674	11.9
-CHEMBL1991285	O75116	11.2
-CHEMBL1991285	O75582	11.8
-CHEMBL1991285	O95819	11.7
-CHEMBL1991285	O96013	11.4
-CHEMBL1991285	O96017	11.4
-CHEMBL1991285	P00519	12.3
-CHEMBL1991285	P00533	11.8
-CHEMBL1991285	P04626	11.9
-CHEMBL1991285	P04629	11.7
-CHEMBL1991285	P06213	11.4
-CHEMBL1991285	P06239	11.7
-CHEMBL1991285	P06241	12.2
-CHEMBL1991285	P06493	11.2
-CHEMBL1991285	P07332	11.8
-CHEMBL1991285	P07333	12.1
-CHEMBL1991285	P07948	11.9
-CHEMBL1991285	P07949	13.3
-CHEMBL1991285	P08069	11.8
-CHEMBL1991285	P08581	11.6
-CHEMBL1991285	P08922	11.8
-CHEMBL1991285	P10721	12
-CHEMBL1991285	P11309	11.1
-CHEMBL1991285	P11362	11.4
-CHEMBL1991285	P12931	11.8
-CHEMBL1991285	P15735	11.4
-CHEMBL1991285	P17612	11.2
-CHEMBL1991285	P22607	11.8
-CHEMBL1991285	P23443	11.3
-CHEMBL1991285	P24941	11.2
-CHEMBL1991285	P27448	11.3
-CHEMBL1991285	P28482	11.2
-CHEMBL1991285	P29317	11.6
-CHEMBL1991285	P29597	11.8
-CHEMBL1991285	P30530	11.8
-CHEMBL1991285	P31749	11.2
-CHEMBL1991285	P31751	11.2
-CHEMBL1991285	P35968	11.4
-CHEMBL1991285	P36888	12.5
-CHEMBL1991285	P41743	11.4
-CHEMBL1991285	P43405	11.9
-CHEMBL1991285	P45983	11.6
-CHEMBL1991285	P45984	11.5
-CHEMBL1991285	P48729	11.3
-CHEMBL1991285	P48730	11.2
-CHEMBL1991285	P49137	11.2
-CHEMBL1991285	P49760	11.6
-CHEMBL1991285	P49841	12
-CHEMBL1991285	P51617	11.5
-CHEMBL1991285	P51812	12
-CHEMBL1991285	P51955	11.1
-CHEMBL1991285	P52333	11.9
-CHEMBL1991285	P53350	11.2
-CHEMBL1991285	P53667	11.1
-CHEMBL1991285	P53778	11.3
-CHEMBL1991285	P68400	11.3
-CHEMBL1991285	P78368	11.2
-CHEMBL1991285	Q00535	11.1
-CHEMBL1991285	Q05397	11.9
-CHEMBL1991285	Q06187	12
-CHEMBL1991285	Q08881	11.9
-CHEMBL1991285	Q13131	11.3
-CHEMBL1991285	Q13153	11.1
-CHEMBL1991285	Q13188	11.9
-CHEMBL1991285	Q13464	11.1
-CHEMBL1991285	Q13554	11.2
-CHEMBL1991285	Q13555	11.3
-CHEMBL1991285	Q13557	11.3
-CHEMBL1991285	Q13627	11.3
-CHEMBL1991285	Q13882	11.7
-CHEMBL1991285	Q13976	11.8
-CHEMBL1991285	Q14012	11.3
-CHEMBL1991285	Q14289	11.9
-CHEMBL1991285	Q14680	11.9
-CHEMBL1991285	Q15303	11.5
-CHEMBL1991285	Q16288	12
-CHEMBL1991285	Q16513	11.2
-CHEMBL1991285	Q16620	11.4
-CHEMBL1991285	Q16644	11.1
-CHEMBL1991285	Q7KZI7	11.4
-CHEMBL1991285	Q96GD4	11.4
-CHEMBL1991285	Q96KB5	11.1
-CHEMBL1991285	Q96SB4	11.3
-CHEMBL1991285	Q9H2G2	11.1
-CHEMBL1991285	Q9H2X6	11.6
-CHEMBL1991285	Q9H4B4	11.2
-CHEMBL1991285	Q9HAZ1	11.8
-CHEMBL1991285	Q9HBH9	11.1
-CHEMBL1991285	Q9HCP0	11.3
-CHEMBL1991285	Q9NWZ3	11.1
-CHEMBL1991285	Q9NYL2	11.2
-CHEMBL1991285	Q9P1W9	11.9
-CHEMBL1991285	Q9UM73	12
-CHEMBL1991285	Q9Y6M4	11.3
-CHEMBL1991395	O00311	12
-CHEMBL1991395	O00444	11.5
-CHEMBL1991395	O14757	11.2
-CHEMBL1991395	O14920	11.6
-CHEMBL1991395	O14965	11.6
-CHEMBL1991395	O15075	11.1
-CHEMBL1991395	O15111	11.5
-CHEMBL1991395	O15264	11.2
-CHEMBL1991395	O15530	11.5
-CHEMBL1991395	O43293	12
-CHEMBL1991395	O43781	11.3
-CHEMBL1991395	O60674	11.9
-CHEMBL1991395	O75116	11.2
-CHEMBL1991395	O75582	11.8
-CHEMBL1991395	O95819	11.8
-CHEMBL1991395	O96013	11.4
-CHEMBL1991395	O96017	11.5
-CHEMBL1991395	P00519	12.3
-CHEMBL1991395	P00533	11.8
-CHEMBL1991395	P04626	11.9
-CHEMBL1991395	P04629	11.7
-CHEMBL1991395	P06213	11.4
-CHEMBL1991395	P06239	11.7
-CHEMBL1991395	P06241	12.2
-CHEMBL1991395	P06493	11.2
-CHEMBL1991395	P07332	11.8
-CHEMBL1991395	P07333	11.7
-CHEMBL1991395	P07948	11.9
-CHEMBL1991395	P07949	12
-CHEMBL1991395	P08069	11.9
-CHEMBL1991395	P08581	11.6
-CHEMBL1991395	P08922	11.8
-CHEMBL1991395	P10721	12
-CHEMBL1991395	P11309	11.1
-CHEMBL1991395	P11362	11.4
-CHEMBL1991395	P12931	11.8
-CHEMBL1991395	P15735	11.4
-CHEMBL1991395	P17612	11.2
-CHEMBL1991395	P17948	12.5
-CHEMBL1991395	P22607	11.8
-CHEMBL1991395	P23443	11.3
-CHEMBL1991395	P24941	11.2
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-CHEMBL1991395	P29317	11.4
-CHEMBL1991395	P29597	11.8
-CHEMBL1991395	P30530	11.8
-CHEMBL1991395	P31749	11.2
-CHEMBL1991395	P31751	11.2
-CHEMBL1991395	P35968	11.2
-CHEMBL1991395	P36888	11.7
-CHEMBL1991395	P41743	11.4
-CHEMBL1991395	P43405	11.9
-CHEMBL1991395	P45983	12.1
-CHEMBL1991395	P45984	13.4
-CHEMBL1991395	P48729	12
-CHEMBL1991395	P48730	13.9
-CHEMBL1991395	P49137	11.2
-CHEMBL1991395	P49760	11.2
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-CHEMBL1991395	P51617	11.2
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-CHEMBL1991395	P52333	11.9
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-CHEMBL1991395	P53667	11.8
-CHEMBL1991395	P53778	11.3
-CHEMBL1991395	P68400	11.3
-CHEMBL1991395	P78368	11.7
-CHEMBL1991395	Q00535	11.1
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-CHEMBL1991395	Q06187	12
-CHEMBL1991395	Q08881	11.9
-CHEMBL1991395	Q13131	11.5
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-CHEMBL1991395	Q13627	11.3
-CHEMBL1991395	Q13882	11.7
-CHEMBL1991395	Q13976	11.8
-CHEMBL1991395	Q14012	11.3
-CHEMBL1991395	Q14289	11.9
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-CHEMBL1991395	Q16288	12
-CHEMBL1991395	Q16513	11.2
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-CHEMBL1991395	Q7KZI7	11.2
-CHEMBL1991395	Q96GD4	11.3
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-CHEMBL1991395	Q96SB4	11.2
-CHEMBL1991395	Q9H2G2	11.1
-CHEMBL1991395	Q9H2X6	11.6
-CHEMBL1991395	Q9H4B4	11.2
-CHEMBL1991395	Q9HAZ1	11.6
-CHEMBL1991395	Q9HBH9	11.1
-CHEMBL1991395	Q9HCP0	11.4
-CHEMBL1991395	Q9NWZ3	11.1
-CHEMBL1991395	Q9NYL2	11.8
-CHEMBL1991395	Q9P1W9	11.9
-CHEMBL1991395	Q9UM73	12
-CHEMBL1991395	Q9Y6M4	11.5
-CHEMBL1991410	O00311	14.7003
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-CHEMBL1991410	O43293	11.6
-CHEMBL1991410	O60674	11.7
-CHEMBL1991410	O75116	12.1
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-CHEMBL1991410	P04629	11.6
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-CHEMBL1991410	P49336	13.3
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-CHEMBL1991410	P50613	11.5
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-CHEMBL1991410	Q04759	11.7
-CHEMBL1991410	Q04771	11.5
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-CHEMBL1991410	Q16288	11.6
-CHEMBL1991410	Q16513	11.4
-CHEMBL1991410	Q16539	11.5
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-CHEMBL1991410	Q8IU85	11.7
-CHEMBL1991410	Q9H2X6	11.5
-CHEMBL1991410	Q9HAZ1	14.1
-CHEMBL1991410	Q9UHD2	11.6
-CHEMBL1991410	Q9UM73	11.3
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-CHEMBL1991429	O00311	12
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-CHEMBL1991429	O14965	13.3
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-CHEMBL1991429	O43293	12
-CHEMBL1991429	O60674	11.9
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-CHEMBL1991429	O95819	13.4
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-CHEMBL1991429	P04626	14.5001
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-CHEMBL1991429	P06239	14.1
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-CHEMBL1991429	P06493	11.2
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-CHEMBL1991429	P07948	14
-CHEMBL1991429	P07949	13.8001
-CHEMBL1991429	P08069	14.5001
-CHEMBL1991429	P08922	11.8
-CHEMBL1991429	P10721	12.2
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-CHEMBL1991429	P12931	12.7
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-CHEMBL1991429	P35968	13.8001
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-CHEMBL1991429	P45983	13
-CHEMBL1991429	P45984	14
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-CHEMBL1991429	P49137	11.2
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-CHEMBL1991429	Q13976	11.8
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-CHEMBL1991429	Q14680	12.1
-CHEMBL1991429	Q15303	14.4002
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-CHEMBL1991429	Q16620	11.6
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-CHEMBL1991429	Q96GD4	13.8001
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-CHEMBL1991429	Q9H2G2	12.6
-CHEMBL1991429	Q9H2X6	11.6
-CHEMBL1991429	Q9H4B4	11.2
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-CHEMBL1991429	Q9HCP0	11.3
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-CHEMBL1991429	Q9NYL2	12.9
-CHEMBL1991429	Q9P1W9	11.9
-CHEMBL1991429	Q9UM73	12.2
-CHEMBL1991429	Q9Y6M4	11.3
-CHEMBL1991674	O00311	15.1
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-CHEMBL1991674	O14757	12.1
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-CHEMBL1991674	O15264	12
-CHEMBL1991674	O15530	13.4
-CHEMBL1991674	O43293	12.6
-CHEMBL1991674	O43781	13.4
-CHEMBL1991674	O60674	12.9
-CHEMBL1991674	O75116	14
-CHEMBL1991674	O95819	14
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-CHEMBL1991674	P07333	12.8
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-CHEMBL1991674	P08922	12.2
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-CHEMBL1991674	P17948	11.9
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-CHEMBL1991674	P53779	11.6
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-CHEMBL1991674	Q96L34	12.5
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-CHEMBL1991674	Q96SB4	11.2
-CHEMBL1991674	Q9H2G2	13
-CHEMBL1991674	Q9H2X6	13.2
-CHEMBL1991674	Q9H4B4	11.5
-CHEMBL1991674	Q9HAZ1	13.8001
-CHEMBL1991674	Q9HBH9	12.3
-CHEMBL1991674	Q9HCP0	11.6
-CHEMBL1991674	Q9NWZ3	12.6
-CHEMBL1991674	Q9NYL2	11.2
-CHEMBL1991674	Q9P1W9	12.7
-CHEMBL1991674	Q9UHD2	11.6
-CHEMBL1991674	Q9UM73	11.7
-CHEMBL1991674	Q9UQM7	11.6
-CHEMBL1991674	Q9Y6M4	11.4
-CHEMBL1991678	O00311	12
-CHEMBL1991678	O00444	11.5
-CHEMBL1991678	O14757	11.5
-CHEMBL1991678	O14965	11.8
-CHEMBL1991678	O15075	11.1
-CHEMBL1991678	O15264	11.2
-CHEMBL1991678	O15530	11.5
-CHEMBL1991678	O43293	11.4
-CHEMBL1991678	O43781	11.3
-CHEMBL1991678	O60674	11.7
-CHEMBL1991678	O75116	11.2
-CHEMBL1991678	O75582	11.8
-CHEMBL1991678	O95819	11.8
-CHEMBL1991678	O96013	11.4
-CHEMBL1991678	O96017	11.9
-CHEMBL1991678	P00519	11.7
-CHEMBL1991678	P00533	11.9
-CHEMBL1991678	P04626	11.9
-CHEMBL1991678	P04629	11.6
-CHEMBL1991678	P06213	11.4
-CHEMBL1991678	P06239	11.4
-CHEMBL1991678	P06241	11.4
-CHEMBL1991678	P06493	11.2
-CHEMBL1991678	P07332	11.8
-CHEMBL1991678	P07333	11.7
-CHEMBL1991678	P07948	11.9
-CHEMBL1991678	P07949	11.6
-CHEMBL1991678	P08069	11.7
-CHEMBL1991678	P08581	11.7
-CHEMBL1991678	P08922	11.8
-CHEMBL1991678	P10721	12
-CHEMBL1991678	P11309	11.3
-CHEMBL1991678	P11362	11.5
-CHEMBL1991678	P12931	11.8
-CHEMBL1991678	P15735	11.4
-CHEMBL1991678	P16234	11.7
-CHEMBL1991678	P17612	11.8
-CHEMBL1991678	P17948	11.6
-CHEMBL1991678	P22607	11.8
-CHEMBL1991678	P23443	11.3
-CHEMBL1991678	P24941	11.2
-CHEMBL1991678	P27448	11.3
-CHEMBL1991678	P29317	11.6
-CHEMBL1991678	P29597	11.8
-CHEMBL1991678	P30530	11.8
-CHEMBL1991678	P31749	11.2
-CHEMBL1991678	P31751	11.2
-CHEMBL1991678	P34947	11.5
-CHEMBL1991678	P35968	11.6
-CHEMBL1991678	P36507	11.5
-CHEMBL1991678	P36888	11.6
-CHEMBL1991678	P41743	11.4
-CHEMBL1991678	P43405	11.9
-CHEMBL1991678	P45983	12.8
-CHEMBL1991678	P45984	13.5
-CHEMBL1991678	P48729	12.2
-CHEMBL1991678	P48730	14
-CHEMBL1991678	P49137	11.2
-CHEMBL1991678	P49336	11.5
-CHEMBL1991678	P49760	11.5
-CHEMBL1991678	P49841	11.5
-CHEMBL1991678	P50613	11.5
-CHEMBL1991678	P50750	11.9
-CHEMBL1991678	P51617	11.2
-CHEMBL1991678	P51812	11.5
-CHEMBL1991678	P51955	11.5
-CHEMBL1991678	P52333	11.4
-CHEMBL1991678	P53350	11.2
-CHEMBL1991678	P53667	11.6
-CHEMBL1991678	P53778	11.3
-CHEMBL1991678	P68400	11.3
-CHEMBL1991678	P78368	11.3
-CHEMBL1991678	Q00535	11.5
-CHEMBL1991678	Q02750	11.6
-CHEMBL1991678	Q04759	11.7
-CHEMBL1991678	Q04771	11.5
-CHEMBL1991678	Q04912	11.5
-CHEMBL1991678	Q05397	11.3
-CHEMBL1991678	Q06187	11.4
-CHEMBL1991678	Q07912	11.5
-CHEMBL1991678	Q08881	11.4
-CHEMBL1991678	Q13131	11.6
-CHEMBL1991678	Q13153	11.1
-CHEMBL1991678	Q13188	11.2
-CHEMBL1991678	Q13464	11.5
-CHEMBL1991678	Q13554	11.2
-CHEMBL1991678	Q13555	11.3
-CHEMBL1991678	Q13557	11.3
-CHEMBL1991678	Q13627	11.7
-CHEMBL1991678	Q13976	11.8
-CHEMBL1991678	Q14012	11.2
-CHEMBL1991678	Q14289	11.9
-CHEMBL1991678	Q14680	11.9
-CHEMBL1991678	Q15303	11.5
-CHEMBL1991678	Q16288	11.6
-CHEMBL1991678	Q16513	11.2
-CHEMBL1991678	Q16539	15.9996
-CHEMBL1991678	Q16620	11.5
-CHEMBL1991678	Q16644	11.1
-CHEMBL1991678	Q7KZI7	11.2
-CHEMBL1991678	Q8IU85	11.7
-CHEMBL1991678	Q96GD4	11.5
-CHEMBL1991678	Q96KB5	11.1
-CHEMBL1991678	Q96SB4	11.2
-CHEMBL1991678	Q9H2G2	11.1
-CHEMBL1991678	Q9H2X6	11.6
-CHEMBL1991678	Q9H4B4	11.2
-CHEMBL1991678	Q9HAZ1	11.6
-CHEMBL1991678	Q9HBH9	11.1
-CHEMBL1991678	Q9NWZ3	11.1
-CHEMBL1991678	Q9NYL2	11.2
-CHEMBL1991678	Q9P1W9	11.9
-CHEMBL1991678	Q9UHD2	11.6
-CHEMBL1991678	Q9UM73	11.3
-CHEMBL1991678	Q9UQM7	11.5
-CHEMBL1991725	O00311	12
-CHEMBL1991725	O00444	11.5
-CHEMBL1991725	O14757	11.2
-CHEMBL1991725	O14965	11.9
-CHEMBL1991725	O15075	11.1
-CHEMBL1991725	O15264	11.2
-CHEMBL1991725	O15530	11.5
-CHEMBL1991725	O43293	12
-CHEMBL1991725	O43781	12.7
-CHEMBL1991725	O60674	11.9
-CHEMBL1991725	O75116	13.6
-CHEMBL1991725	O75582	11.8
-CHEMBL1991725	O95819	11.1
-CHEMBL1991725	O96013	11.4
-CHEMBL1991725	O96017	11.9
-CHEMBL1991725	P00519	12.3
-CHEMBL1991725	P00533	11.8
-CHEMBL1991725	P04626	11.9
-CHEMBL1991725	P04629	11.7
-CHEMBL1991725	P06213	11.4
-CHEMBL1991725	P06239	12
-CHEMBL1991725	P06241	12.2
-CHEMBL1991725	P06493	11.4
-CHEMBL1991725	P07332	11.8
-CHEMBL1991725	P07333	11.7
-CHEMBL1991725	P07948	11.9
-CHEMBL1991725	P07949	12
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-CHEMBL1991725	P08581	11.6
-CHEMBL1991725	P08922	11.8
-CHEMBL1991725	P10721	12
-CHEMBL1991725	P11309	11.6
-CHEMBL1991725	P11362	11.4
-CHEMBL1991725	P12931	11.8
-CHEMBL1991725	P15735	11.4
-CHEMBL1991725	P17612	12.3
-CHEMBL1991725	P17948	12.5
-CHEMBL1991725	P22607	11.8
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-CHEMBL1991725	P24941	11.4
-CHEMBL1991725	P27448	11.3
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-CHEMBL1991725	P29317	11.6
-CHEMBL1991725	P29597	11.8
-CHEMBL1991725	P30530	11.8
-CHEMBL1991725	P31749	12.9
-CHEMBL1991725	P31751	11.3
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-CHEMBL1991725	P36888	12
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-CHEMBL1991725	P43405	11.9
-CHEMBL1991725	P45983	12.3
-CHEMBL1991725	P45984	11.5
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-CHEMBL1991725	P49137	11.2
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-CHEMBL1991725	P51955	11.1
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-CHEMBL1991725	P53667	12.5
-CHEMBL1991725	P53778	11.3
-CHEMBL1991725	P68400	11.3
-CHEMBL1991725	P78368	11.2
-CHEMBL1991725	Q00535	11.1
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-CHEMBL1991725	Q06187	12
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-CHEMBL1991725	Q16288	12
-CHEMBL1991725	Q16513	11.2
-CHEMBL1991725	Q16620	11.4
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-CHEMBL1991725	Q7KZI7	11.2
-CHEMBL1991725	Q96GD4	11.3
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-CHEMBL1991725	Q96RG2	11.9
-CHEMBL1991725	Q96SB4	11.2
-CHEMBL1991725	Q9H2G2	11.1
-CHEMBL1991725	Q9H2X6	11.6
-CHEMBL1991725	Q9H4B4	11.2
-CHEMBL1991725	Q9HAZ1	13.7
-CHEMBL1991725	Q9HBH9	12.8
-CHEMBL1991725	Q9HCP0	11.3
-CHEMBL1991725	Q9NWZ3	11.6
-CHEMBL1991725	Q9NYL2	11.2
-CHEMBL1991725	Q9P1W9	11.9
-CHEMBL1991725	Q9UHD2	13.2
-CHEMBL1991725	Q9UM73	12
-CHEMBL1991725	Q9Y6M4	11.3
-CHEMBL1991800	O00311	12
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-CHEMBL1991800	O15075	11.1
-CHEMBL1991800	O15111	11.5
-CHEMBL1991800	O15264	11.2
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-CHEMBL1991800	O43293	12
-CHEMBL1991800	O43781	11.3
-CHEMBL1991800	O60674	11.9
-CHEMBL1991800	O75116	11.2
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-CHEMBL1991800	O95819	11.5
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-CHEMBL1991800	P00519	12.3
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-CHEMBL1991800	P06241	12.2
-CHEMBL1991800	P06493	11.2
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-CHEMBL1991800	P07948	11.9
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-CHEMBL1992242	O00311	12
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-CHEMBL1992306	O00311	12
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-CHEMBL1992634	Q13188	12.7
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-CHEMBL1992634	Q13554	12.5
-CHEMBL1992634	Q13555	12.6
-CHEMBL1992634	Q13557	12.6
-CHEMBL1992634	Q13627	12.9
-CHEMBL1992634	Q13882	11.7
-CHEMBL1992634	Q13976	11.8
-CHEMBL1992634	Q14012	11.4
-CHEMBL1992634	Q14289	11.9
-CHEMBL1992634	Q14680	11.9
-CHEMBL1992634	Q16288	13.4
-CHEMBL1992634	Q16513	12.1
-CHEMBL1992634	Q16620	11.6
-CHEMBL1992634	Q16644	11.1
-CHEMBL1992634	Q7KZI7	12.2
-CHEMBL1992634	Q96GD4	12.9
-CHEMBL1992634	Q96KB5	11.9
-CHEMBL1992634	Q96RG2	11.9
-CHEMBL1992634	Q96SB4	11.2
-CHEMBL1992634	Q9H2G2	12.9
-CHEMBL1992634	Q9H2X6	12.1
-CHEMBL1992634	Q9H4B4	11.2
-CHEMBL1992634	Q9HAZ1	13.2
-CHEMBL1992634	Q9HBH9	12.4
-CHEMBL1992634	Q9HCP0	11.3
-CHEMBL1992634	Q9NWZ3	12.5
-CHEMBL1992634	Q9NYL2	12.3
-CHEMBL1992634	Q9P1W9	11.9
-CHEMBL1992634	Q9UHD2	11.9
-CHEMBL1992634	Q9UM73	12
-CHEMBL1992634	Q9Y6M4	11.3
-CHEMBL1992740	O00311	12
-CHEMBL1992740	O00444	11.5
-CHEMBL1992740	O14757	11.2
-CHEMBL1992740	O14920	11.6
-CHEMBL1992740	O14965	11.5
-CHEMBL1992740	O15075	11.1
-CHEMBL1992740	O15111	11.5
-CHEMBL1992740	O15264	11.2
-CHEMBL1992740	O15530	11.5
-CHEMBL1992740	O43293	12
-CHEMBL1992740	O43781	11.3
-CHEMBL1992740	O60674	11.9
-CHEMBL1992740	O75116	11.2
-CHEMBL1992740	O75582	11.8
-CHEMBL1992740	O95819	11.1
-CHEMBL1992740	O96013	11.4
-CHEMBL1992740	O96017	11.4
-CHEMBL1992740	P00519	12.3
-CHEMBL1992740	P00533	11.8
-CHEMBL1992740	P04626	11.9
-CHEMBL1992740	P04629	11.7
-CHEMBL1992740	P06213	11.4
-CHEMBL1992740	P06239	11.7
-CHEMBL1992740	P06241	12.2
-CHEMBL1992740	P06493	12
-CHEMBL1992740	P07333	11.7
-CHEMBL1992740	P07948	11.9
-CHEMBL1992740	P07949	12
-CHEMBL1992740	P08069	12
-CHEMBL1992740	P08581	11.6
-CHEMBL1992740	P10721	12
-CHEMBL1992740	P11309	11.2
-CHEMBL1992740	P11362	11.4
-CHEMBL1992740	P12931	11.8
-CHEMBL1992740	P15735	11.4
-CHEMBL1992740	P17612	11.2
-CHEMBL1992740	P17948	12.5
-CHEMBL1992740	P22607	11.8
-CHEMBL1992740	P23443	11.3
-CHEMBL1992740	P24941	12.1
-CHEMBL1992740	P27448	11.3
-CHEMBL1992740	P28482	11.2
-CHEMBL1992740	P29317	11.2
-CHEMBL1992740	P29597	11.8
-CHEMBL1992740	P30530	11.8
-CHEMBL1992740	P31749	11.2
-CHEMBL1992740	P31751	11.2
-CHEMBL1992740	P35968	11.2
-CHEMBL1992740	P36888	11.7
-CHEMBL1992740	P45983	11.6
-CHEMBL1992740	P45984	11.5
-CHEMBL1992740	P48729	11.3
-CHEMBL1992740	P48730	11.2
-CHEMBL1992740	P49137	11.2
-CHEMBL1992740	P49760	12.7
-CHEMBL1992740	P49841	13.7
-CHEMBL1992740	P51617	11.2
-CHEMBL1992740	P51812	11.2
-CHEMBL1992740	P51955	11.1
-CHEMBL1992740	P52333	11.9
-CHEMBL1992740	P53350	11.2
-CHEMBL1992740	P53667	11.1
-CHEMBL1992740	P53778	11.3
-CHEMBL1992740	P68400	11.3
-CHEMBL1992740	P78368	11.2
-CHEMBL1992740	Q00535	11.7
-CHEMBL1992740	Q05397	11.9
-CHEMBL1992740	Q08881	11.9
-CHEMBL1992740	Q13131	11.3
-CHEMBL1992740	Q13153	11.1
-CHEMBL1992740	Q13188	11.2
-CHEMBL1992740	Q13464	11.1
-CHEMBL1992740	Q13627	12.9
-CHEMBL1992740	Q13882	11.7
-CHEMBL1992740	Q13976	11.8
-CHEMBL1992740	Q14012	11.3
-CHEMBL1992740	Q14289	11.9
-CHEMBL1992740	Q14680	11.9
-CHEMBL1992740	Q15303	11.5
-CHEMBL1992740	Q16513	11.2
-CHEMBL1992740	Q16620	11.4
-CHEMBL1992740	Q16644	11.1
-CHEMBL1992740	Q7KZI7	11.2
-CHEMBL1992740	Q96GD4	11.3
-CHEMBL1992740	Q96KB5	11.1
-CHEMBL1992740	Q96SB4	11.2
-CHEMBL1992740	Q9H2G2	11.1
-CHEMBL1992740	Q9H2X6	12.2
-CHEMBL1992740	Q9H4B4	11.4
-CHEMBL1992740	Q9HAZ1	12.1
-CHEMBL1992740	Q9HBH9	11.1
-CHEMBL1992740	Q9NWZ3	11.1
-CHEMBL1992740	Q9NYL2	11.2
-CHEMBL1992740	Q9P1W9	11.9
-CHEMBL1992740	Q9UM73	12
-CHEMBL1992922	O00311	12.7
-CHEMBL1992922	O00444	11.5
-CHEMBL1992922	O14757	11.3
-CHEMBL1992922	O14920	11.6
-CHEMBL1992922	O14965	11.8
-CHEMBL1992922	O15075	11.1
-CHEMBL1992922	O15111	11.7
-CHEMBL1992922	O15264	11.2
-CHEMBL1992922	O15530	12
-CHEMBL1992922	O43293	12
-CHEMBL1992922	O43781	12.1
-CHEMBL1992922	O60674	12.4
-CHEMBL1992922	O75116	11.9
-CHEMBL1992922	O75582	11.9
-CHEMBL1992922	O95819	12.5
-CHEMBL1992922	O96013	11.4
-CHEMBL1992922	O96017	11.8
-CHEMBL1992922	P00519	12.3
-CHEMBL1992922	P00533	11.8
-CHEMBL1992922	P04626	11.9
-CHEMBL1992922	P04629	12.5
-CHEMBL1992922	P06213	11.6
-CHEMBL1992922	P06239	12.1
-CHEMBL1992922	P06241	12.3
-CHEMBL1992922	P06493	12.5
-CHEMBL1992922	P07333	11.7
-CHEMBL1992922	P07948	12.2
-CHEMBL1992922	P08069	12.1
-CHEMBL1992922	P08581	11.6
-CHEMBL1992922	P10721	12
-CHEMBL1992922	P11309	11.1
-CHEMBL1992922	P11362	11.9
-CHEMBL1992922	P12931	11.4
-CHEMBL1992922	P15735	11.8
-CHEMBL1992922	P17612	11.9
-CHEMBL1992922	P17948	12.5
-CHEMBL1992922	P22607	12
-CHEMBL1992922	P23443	12.3
-CHEMBL1992922	P24941	12.7
-CHEMBL1992922	P27448	12.8
-CHEMBL1992922	P28482	11.5
-CHEMBL1992922	P29317	11.2
-CHEMBL1992922	P29597	11.8
-CHEMBL1992922	P30530	12.8
-CHEMBL1992922	P31749	11.2
-CHEMBL1992922	P31751	11.2
-CHEMBL1992922	P35968	11.9
-CHEMBL1992922	P36888	11.8
-CHEMBL1992922	P45983	11.6
-CHEMBL1992922	P45984	11.5
-CHEMBL1992922	P48729	11.3
-CHEMBL1992922	P48730	11.2
-CHEMBL1992922	P49137	11.8
-CHEMBL1992922	P49760	13.4
-CHEMBL1992922	P49841	11.9
-CHEMBL1992922	P51617	11.5
-CHEMBL1992922	P51812	11.2
-CHEMBL1992922	P51955	11.1
-CHEMBL1992922	P52333	12.5
-CHEMBL1992922	P53350	11.2
-CHEMBL1992922	P53667	11.8
-CHEMBL1992922	P53778	11.3
-CHEMBL1992922	P68400	11.3
-CHEMBL1992922	P78368	11.2
-CHEMBL1992922	Q00535	12.8
-CHEMBL1992922	Q05397	11.9
-CHEMBL1992922	Q08881	11.9
-CHEMBL1992922	Q13131	12.1
-CHEMBL1992922	Q13153	11.1
-CHEMBL1992922	Q13188	13
-CHEMBL1992922	Q13464	11.8
-CHEMBL1992922	Q13554	11.9
-CHEMBL1992922	Q13555	12.8
-CHEMBL1992922	Q13557	13.2
-CHEMBL1992922	Q13627	12.8
-CHEMBL1992922	Q13976	11.8
-CHEMBL1992922	Q14012	11.3
-CHEMBL1992922	Q14289	12.3
-CHEMBL1992922	Q14680	12.1
-CHEMBL1992922	Q15303	11.5
-CHEMBL1992922	Q16513	12.3
-CHEMBL1992922	Q16620	11.5
-CHEMBL1992922	Q16644	11.1
-CHEMBL1992922	Q7KZI7	12.8
-CHEMBL1992922	Q96GD4	11.5
-CHEMBL1992922	Q96KB5	11.1
-CHEMBL1992922	Q96RG2	12.1
-CHEMBL1992922	Q96SB4	11.6
-CHEMBL1992922	Q9H2G2	13.2
-CHEMBL1992922	Q9H2X6	11.6
-CHEMBL1992922	Q9H4B4	11.2
-CHEMBL1992922	Q9HAZ1	14.2002
-CHEMBL1992922	Q9HBH9	11.4
-CHEMBL1992922	Q9HCP0	11.3
-CHEMBL1992922	Q9NWZ3	12.9
-CHEMBL1992922	Q9NYL2	11.2
-CHEMBL1992922	Q9P1W9	11.9
-CHEMBL1992937	O00311	12
-CHEMBL1992937	O00444	11.5
-CHEMBL1992937	O14757	11.4
-CHEMBL1992937	O14920	11.6
-CHEMBL1992937	O14965	12
-CHEMBL1992937	O15075	11.1
-CHEMBL1992937	O15111	11.5
-CHEMBL1992937	O15264	11.2
-CHEMBL1992937	O15530	11.5
-CHEMBL1992937	O43293	11.5
-CHEMBL1992937	O43781	13
-CHEMBL1992937	O60674	11.8
-CHEMBL1992937	O75116	11.2
-CHEMBL1992937	O75582	11.8
-CHEMBL1992937	O95819	11.5
-CHEMBL1992937	O96013	11.4
-CHEMBL1992937	O96017	12
-CHEMBL1992937	P00519	12.2
-CHEMBL1992937	P00533	11.8
-CHEMBL1992937	P04626	11.9
-CHEMBL1992937	P04629	11.7
-CHEMBL1992937	P06213	11.4
-CHEMBL1992937	P06239	11.4
-CHEMBL1992937	P06241	11.5
-CHEMBL1992937	P06493	12.5
-CHEMBL1992937	P07333	12.2
-CHEMBL1992937	P07948	11.9
-CHEMBL1992937	P07949	11.8
-CHEMBL1992937	P08069	11.8
-CHEMBL1992937	P08581	11.8
-CHEMBL1992937	P10721	12
-CHEMBL1992937	P11309	11.3
-CHEMBL1992937	P11362	11.5
-CHEMBL1992937	P12931	11.4
-CHEMBL1992937	P15735	11.6
-CHEMBL1992937	P16234	11.7
-CHEMBL1992937	P17612	11.6
-CHEMBL1992937	P17948	11.8
-CHEMBL1992937	P22607	11.8
-CHEMBL1992937	P23443	11.3
-CHEMBL1992937	P24941	12
-CHEMBL1992937	P27448	11.9
-CHEMBL1992937	P28482	11.2
-CHEMBL1992937	P29317	11.2
-CHEMBL1992937	P29597	11.8
-CHEMBL1992937	P30530	11.8
-CHEMBL1992937	P31749	11.2
-CHEMBL1992937	P31751	11.2
-CHEMBL1992937	P34947	11.5
-CHEMBL1992937	P35968	12.7
-CHEMBL1992937	P36507	11.7
-CHEMBL1992937	P36888	11.8
-CHEMBL1992937	P45983	12.3
-CHEMBL1992937	P45984	11.8
-CHEMBL1992937	P48729	11.6
-CHEMBL1992937	P48730	12.2
-CHEMBL1992937	P49137	11.2
-CHEMBL1992937	P49336	11.5
-CHEMBL1992937	P49760	12.7
-CHEMBL1992937	P49841	11.7
-CHEMBL1992937	P50613	12.8
-CHEMBL1992937	P50750	13.3
-CHEMBL1992937	P51617	13
-CHEMBL1992937	P51812	11.5
-CHEMBL1992937	P51955	11.4
-CHEMBL1992937	P52333	11.5
-CHEMBL1992937	P53350	11.2
-CHEMBL1992937	P53667	11.6
-CHEMBL1992937	P53778	11.3
-CHEMBL1992937	P68400	11.4
-CHEMBL1992937	P78368	13.4
-CHEMBL1992937	Q00535	12.6
-CHEMBL1992937	Q02750	11.7
-CHEMBL1992937	Q04759	11.7
-CHEMBL1992937	Q04771	11.5
-CHEMBL1992937	Q04912	11.5
-CHEMBL1992937	Q05397	11.4
-CHEMBL1992937	Q06187	11.3
-CHEMBL1992937	Q07912	11.5
-CHEMBL1992937	Q08881	12.5
-CHEMBL1992937	Q13131	11.4
-CHEMBL1992937	Q13153	11.1
-CHEMBL1992937	Q13188	11.4
-CHEMBL1992937	Q13464	11.4
-CHEMBL1992937	Q13554	11.2
-CHEMBL1992937	Q13555	11.3
-CHEMBL1992937	Q13557	11.4
-CHEMBL1992937	Q13627	12.5
-CHEMBL1992937	Q13976	11.8
-CHEMBL1992937	Q14012	11.3
-CHEMBL1992937	Q14289	11.9
-CHEMBL1992937	Q14680	11.9
-CHEMBL1992937	Q15303	11.5
-CHEMBL1992937	Q16288	11.6
-CHEMBL1992937	Q16513	11.2
-CHEMBL1992937	Q16539	11.5
-CHEMBL1992937	Q16620	11.5
-CHEMBL1992937	Q16644	11.1
-CHEMBL1992937	Q7KZI7	11.5
-CHEMBL1992937	Q8IU85	11.7
-CHEMBL1992937	Q96GD4	11.9
-CHEMBL1992937	Q96KB5	11.1
-CHEMBL1992937	Q96RG2	11.9
-CHEMBL1992937	Q96SB4	12.1
-CHEMBL1992937	Q9H2G2	12.4
-CHEMBL1992937	Q9H2X6	12.3
-CHEMBL1992937	Q9H4B4	11.2
-CHEMBL1992937	Q9HAZ1	14.1
-CHEMBL1992937	Q9HBH9	11.3
-CHEMBL1992937	Q9HCP0	12.9
-CHEMBL1992937	Q9NWZ3	12.7
-CHEMBL1992937	Q9NYL2	12
-CHEMBL1992937	Q9P1W9	11.9
-CHEMBL1992937	Q9UHD2	11.6
-CHEMBL1992937	Q9UM73	11.3
-CHEMBL1992937	Q9UQM7	11.5
-CHEMBL1993243	O00311	12
-CHEMBL1993243	O00444	12.2
-CHEMBL1993243	O14757	11.2
-CHEMBL1993243	O14965	11.9
-CHEMBL1993243	O15075	11.1
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-CHEMBL1993243	O15530	11.5
-CHEMBL1993243	O43293	12
-CHEMBL1993243	O43781	11.3
-CHEMBL1993243	O60674	12.2
-CHEMBL1993243	O75116	11.2
-CHEMBL1993243	O75582	11.8
-CHEMBL1993243	O95819	13.5
-CHEMBL1993243	O96013	11.4
-CHEMBL1993243	O96017	11.9
-CHEMBL1993243	P00533	11.8
-CHEMBL1993243	P04626	11.9
-CHEMBL1993243	P04629	12
-CHEMBL1993243	P06213	11.4
-CHEMBL1993243	P06239	12.9
-CHEMBL1993243	P06241	14.799
-CHEMBL1993243	P06493	11.2
-CHEMBL1993243	P07332	11.8
-CHEMBL1993243	P07333	13.6
-CHEMBL1993243	P07948	13.1
-CHEMBL1993243	P07949	13.8001
-CHEMBL1993243	P08069	11.8
-CHEMBL1993243	P08581	11.6
-CHEMBL1993243	P08922	11.8
-CHEMBL1993243	P10721	12
-CHEMBL1993243	P11309	11.1
-CHEMBL1993243	P11362	13.4
-CHEMBL1993243	P12931	14.2002
-CHEMBL1993243	P15735	11.4
-CHEMBL1993243	P17612	11.2
-CHEMBL1993243	P17948	14
-CHEMBL1993243	P22607	13.5
-CHEMBL1993243	P23443	13.2
-CHEMBL1993243	P24941	11.2
-CHEMBL1993243	P27448	11.9
-CHEMBL1993243	P28482	11.2
-CHEMBL1993243	P29317	13.8001
-CHEMBL1993243	P29597	11.9
-CHEMBL1993243	P30530	12.1
-CHEMBL1993243	P31749	11.2
-CHEMBL1993243	P31751	11.2
-CHEMBL1993243	P35968	13.6
-CHEMBL1993243	P36888	13
-CHEMBL1993243	P41743	11.4
-CHEMBL1993243	P43405	12.5
-CHEMBL1993243	P45983	11.6
-CHEMBL1993243	P45984	11.5
-CHEMBL1993243	P48729	11.3
-CHEMBL1993243	P48730	11.5
-CHEMBL1993243	P49137	11.2
-CHEMBL1993243	P49760	11.2
-CHEMBL1993243	P49841	11.3
-CHEMBL1993243	P51617	11.2
-CHEMBL1993243	P51812	11.2
-CHEMBL1993243	P51955	12.1
-CHEMBL1993243	P52333	11.9
-CHEMBL1993243	P53350	11.2
-CHEMBL1993243	P53667	12.7
-CHEMBL1993243	P53778	11.3
-CHEMBL1993243	P68400	11.3
-CHEMBL1993243	P78368	11.2
-CHEMBL1993243	Q00535	11.1
-CHEMBL1993243	Q05397	11.9
-CHEMBL1993243	Q06187	13
-CHEMBL1993243	Q08881	12
-CHEMBL1993243	Q13131	11.9
-CHEMBL1993243	Q13153	11.1
-CHEMBL1993243	Q13188	11.5
-CHEMBL1993243	Q13464	11.1
-CHEMBL1993243	Q13554	11.2
-CHEMBL1993243	Q13555	11.3
-CHEMBL1993243	Q13557	11.3
-CHEMBL1993243	Q13627	11.3
-CHEMBL1993243	Q13882	13
-CHEMBL1993243	Q13976	11.8
-CHEMBL1993243	Q14012	11.6
-CHEMBL1993243	Q14289	11.9
-CHEMBL1993243	Q14680	11.9
-CHEMBL1993243	Q15303	11.5
-CHEMBL1993243	Q16288	12.6
-CHEMBL1993243	Q16513	11.2
-CHEMBL1993243	Q16620	12.1
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-CHEMBL1993243	Q7KZI7	12.1
-CHEMBL1993243	Q96GD4	13.2
-CHEMBL1993243	Q96KB5	11.1
-CHEMBL1993243	Q96SB4	11.2
-CHEMBL1993243	Q9H2G2	11.7
-CHEMBL1993243	Q9H2X6	11.6
-CHEMBL1993243	Q9H4B4	11.2
-CHEMBL1993243	Q9HAZ1	11.5
-CHEMBL1993243	Q9HBH9	11.7
-CHEMBL1993243	Q9HCP0	11.3
-CHEMBL1993243	Q9NYL2	12.8
-CHEMBL1993243	Q9P1W9	11.9
-CHEMBL1993243	Q9UM73	12
-CHEMBL1993243	Q9Y6M4	11.3
-CHEMBL1993413	O00311	14.9013
-CHEMBL1993413	O14965	11.9
-CHEMBL1993413	O43293	11.5
-CHEMBL1993413	O60674	11.7
-CHEMBL1993413	O75116	12.1
-CHEMBL1993413	O95819	11.7
-CHEMBL1993413	O96013	11.4
-CHEMBL1993413	P04629	11.6
-CHEMBL1993413	P06239	11.3
-CHEMBL1993413	P06241	11.3
-CHEMBL1993413	P07333	11.7
-CHEMBL1993413	P07949	11.6
-CHEMBL1993413	P08069	11.7
-CHEMBL1993413	P08581	11.7
-CHEMBL1993413	P11309	11.5
-CHEMBL1993413	P11362	11.5
-CHEMBL1993413	P16234	11.7
-CHEMBL1993413	P17612	11.7
-CHEMBL1993413	P17948	11.5
-CHEMBL1993413	P24941	11.6
-CHEMBL1993413	P34947	11.5
-CHEMBL1993413	P35968	11.7
-CHEMBL1993413	P36507	11.5
-CHEMBL1993413	P36888	11.7
-CHEMBL1993413	P43405	11.9
-CHEMBL1993413	P45983	11.4
-CHEMBL1993413	P45984	11.5
-CHEMBL1993413	P48729	11.7
-CHEMBL1993413	P49336	13.2
-CHEMBL1993413	P49760	11.6
-CHEMBL1993413	P49841	11.5
-CHEMBL1993413	P50613	11.5
-CHEMBL1993413	P50750	11.9
-CHEMBL1993413	P51812	11.5
-CHEMBL1993413	P52333	11.4
-CHEMBL1993413	Q00535	11.5
-CHEMBL1993413	Q02750	11.6
-CHEMBL1993413	Q04759	11.7
-CHEMBL1993413	Q04771	11.5
-CHEMBL1993413	Q04912	11.5
-CHEMBL1993413	Q05397	11.3
-CHEMBL1993413	Q06187	11.3
-CHEMBL1993413	Q07912	11.5
-CHEMBL1993413	Q13131	11.6
-CHEMBL1993413	Q13188	11.6
-CHEMBL1993413	Q13464	12.6
-CHEMBL1993413	Q13557	11.6
-CHEMBL1993413	Q13627	12.7
-CHEMBL1993413	Q14680	13.6
-CHEMBL1993413	Q16288	11.6
-CHEMBL1993413	Q16513	11.4
-CHEMBL1993413	Q16539	11.6
-CHEMBL1993413	Q16620	11.5
-CHEMBL1993413	Q8IU85	11.7
-CHEMBL1993413	Q9H2X6	11.5
-CHEMBL1993413	Q9HAZ1	13.7
-CHEMBL1993413	Q9UHD2	11.6
-CHEMBL1993413	Q9UM73	11.3
-CHEMBL1993413	Q9UQM7	11.2
-CHEMBL1993424	O00311	12
-CHEMBL1993424	O14757	11.2
-CHEMBL1993424	O14965	13
-CHEMBL1993424	O15075	11.7
-CHEMBL1993424	O15264	11.2
-CHEMBL1993424	O15530	12.5
-CHEMBL1993424	O43293	12
-CHEMBL1993424	O60674	14.4002
-CHEMBL1993424	O75116	11.6
-CHEMBL1993424	O75582	11.8
-CHEMBL1993424	O95819	12.7
-CHEMBL1993424	O96013	11.4
-CHEMBL1993424	O96017	11.9
-CHEMBL1993424	P00533	12
-CHEMBL1993424	P04626	11.9
-CHEMBL1993424	P04629	13.1
-CHEMBL1993424	P06213	11.4
-CHEMBL1993424	P06239	13.1
-CHEMBL1993424	P06241	13.3
-CHEMBL1993424	P06493	12.8
-CHEMBL1993424	P07332	11.8
-CHEMBL1993424	P07333	11.7
-CHEMBL1993424	P07948	13.5
-CHEMBL1993424	P07949	12.9
-CHEMBL1993424	P08069	12
-CHEMBL1993424	P08922	14.2002
-CHEMBL1993424	P10721	12
-CHEMBL1993424	P11309	11.1
-CHEMBL1993424	P11362	13.2
-CHEMBL1993424	P12931	13.3
-CHEMBL1993424	P15735	11.5
-CHEMBL1993424	P17612	11.2
-CHEMBL1993424	P23443	11.3
-CHEMBL1993424	P24941	13.1
-CHEMBL1993424	P27448	12.6
-CHEMBL1993424	P28482	11.2
-CHEMBL1993424	P29317	12.8
-CHEMBL1993424	P29597	12.9
-CHEMBL1993424	P31751	11.2
-CHEMBL1993424	P35968	13.3
-CHEMBL1993424	P41743	11.4
-CHEMBL1993424	P43405	13.3
-CHEMBL1993424	P45983	11.6
-CHEMBL1993424	P45984	11.6
-CHEMBL1993424	P48729	11.3
-CHEMBL1993424	P48730	11.2
-CHEMBL1993424	P49137	11.2
-CHEMBL1993424	P49760	12.8
-CHEMBL1993424	P49841	12.4
-CHEMBL1993424	P51617	12.4
-CHEMBL1993424	P51812	12
-CHEMBL1993424	P51955	11.1
-CHEMBL1993424	P52333	14.2002
-CHEMBL1993424	P53350	11.2
-CHEMBL1993424	P53778	11.3
-CHEMBL1993424	P68400	11.4
-CHEMBL1993424	P78368	11.7
-CHEMBL1993424	Q00535	13.2
-CHEMBL1993424	Q08881	12.5
-CHEMBL1993424	Q13131	12.5
-CHEMBL1993424	Q13153	11.1
-CHEMBL1993424	Q13188	12.5
-CHEMBL1993424	Q13464	11.1
-CHEMBL1993424	Q13554	11.9
-CHEMBL1993424	Q13555	12.6
-CHEMBL1993424	Q13557	12.4
-CHEMBL1993424	Q13627	11.9
-CHEMBL1993424	Q13976	11.8
-CHEMBL1993424	Q14012	11.5
-CHEMBL1993424	Q14680	11.9
-CHEMBL1993424	Q15303	11.7
-CHEMBL1993424	Q16288	14.4002
-CHEMBL1993424	Q16513	13.1
-CHEMBL1993424	Q16620	12.9
-CHEMBL1993424	Q16644	11.1
-CHEMBL1993424	Q7KZI7	12.4
-CHEMBL1993424	Q96GD4	13.9
-CHEMBL1993424	Q96KB5	11.1
-CHEMBL1993424	Q96SB4	11.5
-CHEMBL1993424	Q9H2G2	12.7
-CHEMBL1993424	Q9H2X6	11.6
-CHEMBL1993424	Q9H4B4	11.2
-CHEMBL1993424	Q9HAZ1	13.1
-CHEMBL1993424	Q9HCP0	11.5
-CHEMBL1993424	Q9NWZ3	12
-CHEMBL1993424	Q9NYL2	11.7
-CHEMBL1993424	Q9P1W9	11.9
-CHEMBL1993424	Q9UM73	13.2
-CHEMBL1993424	Q9Y6M4	11.3
-CHEMBL1993548	O00311	12.5
-CHEMBL1993548	O00444	11.5
-CHEMBL1993548	O14757	11.2
-CHEMBL1993548	O14965	11.9
-CHEMBL1993548	O15075	11.1
-CHEMBL1993548	O15264	11.2
-CHEMBL1993548	O15530	11.5
-CHEMBL1993548	O43293	12.1
-CHEMBL1993548	O43781	12.9
-CHEMBL1993548	O75116	12.8
-CHEMBL1993548	O75582	13.2
-CHEMBL1993548	O95819	12.2
-CHEMBL1993548	O96013	11.4
-CHEMBL1993548	O96017	11.9
-CHEMBL1993548	P00519	12.3
-CHEMBL1993548	P04629	11.7
-CHEMBL1993548	P06213	11.4
-CHEMBL1993548	P06239	11.7
-CHEMBL1993548	P06241	12.2
-CHEMBL1993548	P06493	11.2
-CHEMBL1993548	P07332	11.8
-CHEMBL1993548	P07333	11.7
-CHEMBL1993548	P07948	11.9
-CHEMBL1993548	P08581	11.6
-CHEMBL1993548	P08922	11.8
-CHEMBL1993548	P10721	12
-CHEMBL1993548	P11309	11.9
-CHEMBL1993548	P11362	11.4
-CHEMBL1993548	P12931	11.8
-CHEMBL1993548	P15735	11.7
-CHEMBL1993548	P17612	12.7
-CHEMBL1993548	P17948	12.5
-CHEMBL1993548	P22607	11.8
-CHEMBL1993548	P23443	12.1
-CHEMBL1993548	P24941	11.2
-CHEMBL1993548	P27448	11.4
-CHEMBL1993548	P28482	11.2
-CHEMBL1993548	P29317	11.6
-CHEMBL1993548	P30530	11.8
-CHEMBL1993548	P31749	11.7
-CHEMBL1993548	P31751	11.4
-CHEMBL1993548	P35968	11.2
-CHEMBL1993548	P36888	11.7
-CHEMBL1993548	P41743	11.6
-CHEMBL1993548	P43405	11.9
-CHEMBL1993548	P45983	11.6
-CHEMBL1993548	P45984	11.5
-CHEMBL1993548	P48729	11.4
-CHEMBL1993548	P48730	12.2
-CHEMBL1993548	P49137	11.2
-CHEMBL1993548	P49760	12.1
-CHEMBL1993548	P49841	11.9
-CHEMBL1993548	P51617	11.2
-CHEMBL1993548	P51812	12
-CHEMBL1993548	P51955	11.1
-CHEMBL1993548	P53350	11.2
-CHEMBL1993548	P53667	11.1
-CHEMBL1993548	P53778	11.3
-CHEMBL1993548	P68400	11.3
-CHEMBL1993548	P78368	11.2
-CHEMBL1993548	Q00535	11.1
-CHEMBL1993548	Q05397	11.9
-CHEMBL1993548	Q06187	12
-CHEMBL1993548	Q13131	11.9
-CHEMBL1993548	Q13153	11.1
-CHEMBL1993548	Q13188	11.2
-CHEMBL1993548	Q13464	12.7
-CHEMBL1993548	Q13554	11.2
-CHEMBL1993548	Q13555	11.3
-CHEMBL1993548	Q13557	11.4
-CHEMBL1993548	Q13627	13.1
-CHEMBL1993548	Q13976	13.4
-CHEMBL1993548	Q14012	11.4
-CHEMBL1993548	Q14289	11.9
-CHEMBL1993548	Q14680	11.9
-CHEMBL1993548	Q15303	11.5
-CHEMBL1993548	Q16288	12
-CHEMBL1993548	Q16513	12.6
-CHEMBL1993548	Q16620	11.4
-CHEMBL1993548	Q16644	11.1
-CHEMBL1993548	Q7KZI7	11.3
-CHEMBL1993548	Q96GD4	11.3
-CHEMBL1993548	Q96KB5	11.1
-CHEMBL1993548	Q96SB4	11.2
-CHEMBL1993548	Q9H2G2	11.5
-CHEMBL1993548	Q9H2X6	11.6
-CHEMBL1993548	Q9H4B4	11.2
-CHEMBL1993548	Q9HAZ1	12.4
-CHEMBL1993548	Q9HBH9	12.2
-CHEMBL1993548	Q9HCP0	11.3
-CHEMBL1993548	Q9NWZ3	11.1
-CHEMBL1993548	Q9NYL2	11.2
-CHEMBL1993548	Q9P1W9	11.9
-CHEMBL1993548	Q9Y6M4	11.3
-CHEMBL1993584	O00311	12.1
-CHEMBL1993584	O00444	11.5
-CHEMBL1993584	O14757	11.2
-CHEMBL1993584	O14965	11.9
-CHEMBL1993584	O15075	11.1
-CHEMBL1993584	O15264	11.2
-CHEMBL1993584	O15530	11.5
-CHEMBL1993584	O43293	12
-CHEMBL1993584	O43781	12
-CHEMBL1993584	O60674	11.9
-CHEMBL1993584	O75116	11.8
-CHEMBL1993584	O75582	11.8
-CHEMBL1993584	O95819	12.6
-CHEMBL1993584	O96013	11.4
-CHEMBL1993584	O96017	11.9
-CHEMBL1993584	P00519	12.3
-CHEMBL1993584	P00533	11.8
-CHEMBL1993584	P04626	11.9
-CHEMBL1993584	P04629	11.7
-CHEMBL1993584	P06213	11.4
-CHEMBL1993584	P06239	11.7
-CHEMBL1993584	P06241	12.2
-CHEMBL1993584	P06493	11.2
-CHEMBL1993584	P07332	11.8
-CHEMBL1993584	P07333	11.7
-CHEMBL1993584	P07948	11.9
-CHEMBL1993584	P07949	12
-CHEMBL1993584	P08069	11.8
-CHEMBL1993584	P08581	11.6
-CHEMBL1993584	P08922	11.8
-CHEMBL1993584	P10721	12
-CHEMBL1993584	P11309	11.2
-CHEMBL1993584	P11362	11.4
-CHEMBL1993584	P12931	11.8
-CHEMBL1993584	P15735	11.6
-CHEMBL1993584	P17612	12.5
-CHEMBL1993584	P17948	12.5
-CHEMBL1993584	P22607	11.8
-CHEMBL1993584	P23443	12.4
-CHEMBL1993584	P24941	11.2
-CHEMBL1993584	P27448	11.3
-CHEMBL1993584	P28482	11.2
-CHEMBL1993584	P29317	11.6
-CHEMBL1993584	P29597	11.8
-CHEMBL1993584	P30530	11.8
-CHEMBL1993584	P31749	11.7
-CHEMBL1993584	P31751	11.2
-CHEMBL1993584	P35968	11.2
-CHEMBL1993584	P36888	11.7
-CHEMBL1993584	P41743	11.4
-CHEMBL1993584	P43405	11.9
-CHEMBL1993584	P45983	11.6
-CHEMBL1993584	P45984	11.5
-CHEMBL1993584	P48729	11.3
-CHEMBL1993584	P48730	11.2
-CHEMBL1993584	P49137	11.2
-CHEMBL1993584	P49760	12.4
-CHEMBL1993584	P49841	12.2
-CHEMBL1993584	P51617	11.2
-CHEMBL1993584	P51812	11.2
-CHEMBL1993584	P51955	11.1
-CHEMBL1993584	P52333	11.9
-CHEMBL1993584	P53350	11.2
-CHEMBL1993584	P53667	11.3
-CHEMBL1993584	P53778	11.3
-CHEMBL1993584	P68400	11.3
-CHEMBL1993584	P78368	11.2
-CHEMBL1993584	Q00535	11.1
-CHEMBL1993584	Q05397	11.9
-CHEMBL1993584	Q06187	12
-CHEMBL1993584	Q08881	11.9
-CHEMBL1993584	Q13131	12
-CHEMBL1993584	Q13153	11.1
-CHEMBL1993584	Q13188	11.2
-CHEMBL1993584	Q13464	12.4
-CHEMBL1993584	Q13554	11.2
-CHEMBL1993584	Q13555	11.3
-CHEMBL1993584	Q13557	11.6
-CHEMBL1993584	Q13627	11.8
-CHEMBL1993584	Q13882	11.7
-CHEMBL1993584	Q13976	12.3
-CHEMBL1993584	Q14012	11.4
-CHEMBL1993584	Q14289	11.9
-CHEMBL1993584	Q14680	11.9
-CHEMBL1993584	Q15303	11.5
-CHEMBL1993584	Q16288	12
-CHEMBL1993584	Q16513	12.2
-CHEMBL1993584	Q16620	11.4
-CHEMBL1993584	Q16644	11.1
-CHEMBL1993584	Q7KZI7	11.2
-CHEMBL1993584	Q96GD4	11.5
-CHEMBL1993584	Q96KB5	11.7
-CHEMBL1993584	Q96SB4	11.2
-CHEMBL1993584	Q9H2G2	11.8
-CHEMBL1993584	Q9H2X6	11.6
-CHEMBL1993584	Q9H4B4	11.2
-CHEMBL1993584	Q9HAZ1	13.9
-CHEMBL1993584	Q9HBH9	12.6
-CHEMBL1993584	Q9HCP0	11.3
-CHEMBL1993584	Q9NWZ3	11.1
-CHEMBL1993584	Q9NYL2	11.2
-CHEMBL1993584	Q9P1W9	11.9
-CHEMBL1993584	Q9UM73	12
-CHEMBL1993584	Q9Y6M4	11.3
-CHEMBL1993661	O00311	14.4002
-CHEMBL1993661	O00444	14.6003
-CHEMBL1993661	O14757	13.4
-CHEMBL1993661	O14965	14.4002
-CHEMBL1993661	O15075	13
-CHEMBL1993661	O15264	11.8
-CHEMBL1993661	O15530	14.2002
-CHEMBL1993661	O43293	11.4
-CHEMBL1993661	O43781	11.5
-CHEMBL1993661	O60674	15.2002
-CHEMBL1993661	O75116	13.7
-CHEMBL1993661	O75582	12.6
-CHEMBL1993661	O95819	12.5
-CHEMBL1993661	O96013	14.9013
-CHEMBL1993661	O96017	13.2
-CHEMBL1993661	P00519	14.2002
-CHEMBL1993661	P00533	13.2
-CHEMBL1993661	P04626	12.9
-CHEMBL1993661	P04629	13
-CHEMBL1993661	P06213	13.3
-CHEMBL1993661	P06239	13.2
-CHEMBL1993661	P06241	12.6
-CHEMBL1993661	P07333	12.9
-CHEMBL1993661	P07949	14.5001
-CHEMBL1993661	P08069	14.4002
-CHEMBL1993661	P08581	13.6
-CHEMBL1993661	P08631	13.4
-CHEMBL1993661	P08922	15.5001
-CHEMBL1993661	P10721	11.7
-CHEMBL1993661	P11309	11.3
-CHEMBL1993661	P11362	14
-CHEMBL1993661	P15735	13.4
-CHEMBL1993661	P16234	12.6
-CHEMBL1993661	P17612	13.2
-CHEMBL1993661	P17948	13.7
-CHEMBL1993661	P22607	14.9013
-CHEMBL1993661	P23443	13.1
-CHEMBL1993661	P27448	14.3
-CHEMBL1993661	P28482	14.5001
-CHEMBL1993661	P29317	14.3
-CHEMBL1993661	P29597	14.3
-CHEMBL1993661	P31749	11.5
-CHEMBL1993661	P31751	11.2
-CHEMBL1993661	P34947	12.1
-CHEMBL1993661	P35968	13.9
-CHEMBL1993661	P36507	13.3
-CHEMBL1993661	P36888	13.6
-CHEMBL1993661	P41743	11.8
-CHEMBL1993661	P45983	13
-CHEMBL1993661	P45984	13.1
-CHEMBL1993661	P48729	11.5
-CHEMBL1993661	P48730	11.2
-CHEMBL1993661	P49137	11.2
-CHEMBL1993661	P49336	11.5
-CHEMBL1993661	P49760	12.7
-CHEMBL1993661	P49841	12.2
-CHEMBL1993661	P50613	13.6
-CHEMBL1993661	P50750	13.1
-CHEMBL1993661	P51812	14.1
-CHEMBL1993661	P51955	13
-CHEMBL1993661	P52333	14.3
-CHEMBL1993661	P53350	13.3
-CHEMBL1993661	P53667	13.8001
-CHEMBL1993661	P53778	12.4
-CHEMBL1993661	P53779	13.7
-CHEMBL1993661	P68400	13
-CHEMBL1993661	P78368	11.2
-CHEMBL1993661	Q02750	13.3
-CHEMBL1993661	Q04759	13.3
-CHEMBL1993661	Q04771	12.9
-CHEMBL1993661	Q04912	14.2002
-CHEMBL1993661	Q05397	14.6003
-CHEMBL1993661	Q06187	13
-CHEMBL1993661	Q07912	14.5001
-CHEMBL1993661	Q08881	14.6003
-CHEMBL1993661	Q13131	14.3
-CHEMBL1993661	Q13153	13.6
-CHEMBL1993661	Q13188	14.4002
-CHEMBL1993661	Q13464	14
-CHEMBL1993661	Q13554	12.5
-CHEMBL1993661	Q13555	13.5
-CHEMBL1993661	Q13557	13.8001
-CHEMBL1993661	Q13627	12.7
-CHEMBL1993661	Q13882	13.2
-CHEMBL1993661	Q13976	11.8
-CHEMBL1993661	Q14012	12.6
-CHEMBL1993661	Q14680	13.1
-CHEMBL1993661	Q15303	12.9
-CHEMBL1993661	Q16288	13.1
-CHEMBL1993661	Q16513	13.2
-CHEMBL1993661	Q16539	11.5
-CHEMBL1993661	Q16620	13.8001
-CHEMBL1993661	Q16644	11.1
-CHEMBL1993661	Q8IU85	12.1
-CHEMBL1993661	Q96GD4	13.2
-CHEMBL1993661	Q96KB5	11.1
-CHEMBL1993661	Q96L34	15.4002
-CHEMBL1993661	Q96RR4	14.9996
-CHEMBL1993661	Q96SB4	13.5
-CHEMBL1993661	Q9H2X6	12.6
-CHEMBL1993661	Q9H4B4	12.7
-CHEMBL1993661	Q9HAZ1	13.7
-CHEMBL1993661	Q9HBH9	12.7
-CHEMBL1993661	Q9HCP0	11.3
-CHEMBL1993661	Q9NWZ3	14.5001
-CHEMBL1993661	Q9NYL2	12.4
-CHEMBL1993661	Q9P1W9	11.9
-CHEMBL1993661	Q9UHD2	13.5
-CHEMBL1993661	Q9UM73	14.5001
-CHEMBL1993661	Q9UQM7	12.3
-CHEMBL1993661	Q9Y6M4	11.3
-CHEMBL1993722	O00311	12.7
-CHEMBL1993722	O00444	12.6
-CHEMBL1993722	O14757	11.2
-CHEMBL1993722	O14920	11.6
-CHEMBL1993722	O14965	12.6
-CHEMBL1993722	O15075	11.1
-CHEMBL1993722	O15111	11.5
-CHEMBL1993722	O15264	11.2
-CHEMBL1993722	O15530	11.5
-CHEMBL1993722	O43293	12
-CHEMBL1993722	O43781	11.7
-CHEMBL1993722	O60674	12.3
-CHEMBL1993722	O75116	11.9
-CHEMBL1993722	O75582	13.5
-CHEMBL1993722	O95819	11.9
-CHEMBL1993722	O96013	11.4
-CHEMBL1993722	O96017	11.3
-CHEMBL1993722	P00519	12.3
-CHEMBL1993722	P00533	11.8
-CHEMBL1993722	P04626	11.9
-CHEMBL1993722	P04629	11.7
-CHEMBL1993722	P06213	11.4
-CHEMBL1993722	P06239	11.7
-CHEMBL1993722	P06241	12.2
-CHEMBL1993722	P06493	11.5
-CHEMBL1993722	P07333	12.1
-CHEMBL1993722	P07948	11.9
-CHEMBL1993722	P08069	12.1
-CHEMBL1993722	P08581	13.1
-CHEMBL1993722	P10721	12
-CHEMBL1993722	P11309	11.1
-CHEMBL1993722	P11362	11.4
-CHEMBL1993722	P12931	11.3
-CHEMBL1993722	P15735	11.4
-CHEMBL1993722	P17612	11.8
-CHEMBL1993722	P17948	12.5
-CHEMBL1993722	P22607	11.8
-CHEMBL1993722	P23443	11.4
-CHEMBL1993722	P24941	11.8
-CHEMBL1993722	P27448	11.7
-CHEMBL1993722	P28482	11.2
-CHEMBL1993722	P29317	11.2
-CHEMBL1993722	P29597	11.8
-CHEMBL1993722	P30530	11.8
-CHEMBL1993722	P31749	11.2
-CHEMBL1993722	P31751	11.2
-CHEMBL1993722	P35968	12.1
-CHEMBL1993722	P36888	11.9
-CHEMBL1993722	P45983	11.6
-CHEMBL1993722	P45984	11.5
-CHEMBL1993722	P48729	11.3
-CHEMBL1993722	P48730	11.4
-CHEMBL1993722	P49137	11.2
-CHEMBL1993722	P49760	12
-CHEMBL1993722	P49841	11.8
-CHEMBL1993722	P51617	11.6
-CHEMBL1993722	P51812	11.2
-CHEMBL1993722	P51955	11.1
-CHEMBL1993722	P52333	11.9
-CHEMBL1993722	P53350	11.2
-CHEMBL1993722	P53667	11.2
-CHEMBL1993722	P53778	11.3
-CHEMBL1993722	P68400	11.9
-CHEMBL1993722	P78368	12
-CHEMBL1993722	Q00535	11.5
-CHEMBL1993722	Q05397	11.9
-CHEMBL1993722	Q08881	11.9
-CHEMBL1993722	Q13131	11.3
-CHEMBL1993722	Q13153	11.1
-CHEMBL1993722	Q13188	13
-CHEMBL1993722	Q13464	11.6
-CHEMBL1993722	Q13554	11.2
-CHEMBL1993722	Q13555	11.3
-CHEMBL1993722	Q13557	11.3
-CHEMBL1993722	Q13627	11.7
-CHEMBL1993722	Q13976	12.2
-CHEMBL1993722	Q14012	11.5
-CHEMBL1993722	Q14289	11.9
-CHEMBL1993722	Q14680	11.9
-CHEMBL1993722	Q15303	11.5
-CHEMBL1993722	Q16513	11.2
-CHEMBL1993722	Q16620	11.4
-CHEMBL1993722	Q16644	11.1
-CHEMBL1993722	Q7KZI7	11.8
-CHEMBL1993722	Q96GD4	12.7
-CHEMBL1993722	Q96KB5	11.4
-CHEMBL1993722	Q96RG2	12.7
-CHEMBL1993722	Q96SB4	11.7
-CHEMBL1993722	Q9H2G2	11.1
-CHEMBL1993722	Q9H2X6	11.6
-CHEMBL1993722	Q9H4B4	11.7
-CHEMBL1993722	Q9HAZ1	13.7
-CHEMBL1993722	Q9HBH9	11.3
-CHEMBL1993722	Q9HCP0	11.3
-CHEMBL1993722	Q9NWZ3	11.9
-CHEMBL1993722	Q9NYL2	11.5
-CHEMBL1993722	Q9P1W9	11.9
-CHEMBL1993781	O00311	12
-CHEMBL1993781	O00444	11.5
-CHEMBL1993781	O14757	11.2
-CHEMBL1993781	O14965	11.5
-CHEMBL1993781	O15075	11.1
-CHEMBL1993781	O15111	11.5
-CHEMBL1993781	O15264	11.2
-CHEMBL1993781	O15530	11.5
-CHEMBL1993781	O43293	12
-CHEMBL1993781	O43781	11.3
-CHEMBL1993781	O60674	11.9
-CHEMBL1993781	O75116	12.9
-CHEMBL1993781	O75582	11.9
-CHEMBL1993781	O95819	11.4
-CHEMBL1993781	O96013	11.4
-CHEMBL1993781	O96017	11.9
-CHEMBL1993781	P00519	12.3
-CHEMBL1993781	P00533	11.8
-CHEMBL1993781	P04626	11.9
-CHEMBL1993781	P04629	11.7
-CHEMBL1993781	P06213	11.4
-CHEMBL1993781	P06239	11.7
-CHEMBL1993781	P06241	12.2
-CHEMBL1993781	P06493	11.2
-CHEMBL1993781	P07332	11.8
-CHEMBL1993781	P07333	11.7
-CHEMBL1993781	P07948	11.9
-CHEMBL1993781	P08069	11.8
-CHEMBL1993781	P08581	11.6
-CHEMBL1993781	P08922	11.8
-CHEMBL1993781	P10721	12
-CHEMBL1993781	P11309	11.8
-CHEMBL1993781	P11362	11.4
-CHEMBL1993781	P12931	11.8
-CHEMBL1993781	P15735	11.4
-CHEMBL1993781	P17612	13
-CHEMBL1993781	P17948	12.5
-CHEMBL1993781	P22607	11.8
-CHEMBL1993781	P23443	12.1
-CHEMBL1993781	P24941	11.2
-CHEMBL1993781	P27448	11.3
-CHEMBL1993781	P28482	11.2
-CHEMBL1993781	P29317	11.6
-CHEMBL1993781	P29597	11.8
-CHEMBL1993781	P30530	11.8
-CHEMBL1993781	P31749	12
-CHEMBL1993781	P31751	11.2
-CHEMBL1993781	P35968	11.2
-CHEMBL1993781	P36888	11.7
-CHEMBL1993781	P41743	11.4
-CHEMBL1993781	P43405	11.9
-CHEMBL1993781	P45983	11.6
-CHEMBL1993781	P45984	11.5
-CHEMBL1993781	P48729	11.3
-CHEMBL1993781	P48730	11.2
-CHEMBL1993781	P49137	11.2
-CHEMBL1993781	P49760	11.9
-CHEMBL1993781	P49841	11.3
-CHEMBL1993781	P51617	11.2
-CHEMBL1993781	P51812	11.2
-CHEMBL1993781	P51955	11.1
-CHEMBL1993781	P52333	11.9
-CHEMBL1993781	P53350	11.2
-CHEMBL1993781	P53667	11.1
-CHEMBL1993781	P53778	11.3
-CHEMBL1993781	P68400	11.3
-CHEMBL1993781	P78368	11.2
-CHEMBL1993781	Q00535	11.1
-CHEMBL1993781	Q05397	11.9
-CHEMBL1993781	Q06187	12
-CHEMBL1993781	Q08881	11.9
-CHEMBL1993781	Q13131	11.9
-CHEMBL1993781	Q13153	11.1
-CHEMBL1993781	Q13188	11.2
-CHEMBL1993781	Q13464	11.9
-CHEMBL1993781	Q13554	11.2
-CHEMBL1993781	Q13555	11.3
-CHEMBL1993781	Q13557	11.3
-CHEMBL1993781	Q13627	12.2
-CHEMBL1993781	Q13976	13.2
-CHEMBL1993781	Q14012	11.3
-CHEMBL1993781	Q14289	11.9
-CHEMBL1993781	Q14680	11.9
-CHEMBL1993781	Q15303	11.5
-CHEMBL1993781	Q16288	12
-CHEMBL1993781	Q16513	12.3
-CHEMBL1993781	Q16620	11.4
-CHEMBL1993781	Q16644	11.1
-CHEMBL1993781	Q7KZI7	11.2
-CHEMBL1993781	Q96GD4	11.3
-CHEMBL1993781	Q96KB5	11.2
-CHEMBL1993781	Q96SB4	11.2
-CHEMBL1993781	Q9H2G2	11.1
-CHEMBL1993781	Q9H2X6	11.6
-CHEMBL1993781	Q9H4B4	11.2
-CHEMBL1993781	Q9HAZ1	12.5
-CHEMBL1993781	Q9HBH9	12
-CHEMBL1993781	Q9NWZ3	11.1
-CHEMBL1993781	Q9NYL2	11.2
-CHEMBL1993781	Q9P1W9	11.9
-CHEMBL1993941	O00311	12
-CHEMBL1993941	O00444	13.3
-CHEMBL1993941	O14757	11.2
-CHEMBL1993941	O14965	14.3
-CHEMBL1993941	O15075	11.1
-CHEMBL1993941	O15264	11.2
-CHEMBL1993941	O15530	11.5
-CHEMBL1993941	O43293	12
-CHEMBL1993941	O43781	11.3
-CHEMBL1993941	O75116	12.9
-CHEMBL1993941	O75582	11.8
-CHEMBL1993941	O95819	12.8
-CHEMBL1993941	O96013	11.5
-CHEMBL1993941	O96017	11.9
-CHEMBL1993941	P00519	14.9996
-CHEMBL1993941	P04629	13.1
-CHEMBL1993941	P06213	13
-CHEMBL1993941	P06241	13.8001
-CHEMBL1993941	P06493	11.2
-CHEMBL1993941	P07332	12.7
-CHEMBL1993941	P07333	14.6003
-CHEMBL1993941	P07948	14.2002
-CHEMBL1993941	P08581	13.8001
-CHEMBL1993941	P08922	11.9
-CHEMBL1993941	P10721	14.4002
-CHEMBL1993941	P11309	11.1
-CHEMBL1993941	P11362	13.4
-CHEMBL1993941	P12931	13.6
-CHEMBL1993941	P15735	11.4
-CHEMBL1993941	P17612	11.2
-CHEMBL1993941	P17948	15.5001
-CHEMBL1993941	P22607	12.6
-CHEMBL1993941	P23443	12.6
-CHEMBL1993941	P24941	11.2
-CHEMBL1993941	P27448	12
-CHEMBL1993941	P28482	11.2
-CHEMBL1993941	P29317	13.2
-CHEMBL1993941	P30530	13.8001
-CHEMBL1993941	P31749	11.2
-CHEMBL1993941	P31751	11.2
-CHEMBL1993941	P35968	14.2524
-CHEMBL1993941	P41743	11.4
-CHEMBL1993941	P43405	13
-CHEMBL1993941	P45983	11.6
-CHEMBL1993941	P45984	11.5
-CHEMBL1993941	P48729	11.3
-CHEMBL1993941	P48730	11.2
-CHEMBL1993941	P49137	11.2
-CHEMBL1993941	P49760	11.2
-CHEMBL1993941	P49841	11.3
-CHEMBL1993941	P51617	11.2
-CHEMBL1993941	P51812	12
-CHEMBL1993941	P51955	13
-CHEMBL1993941	P53350	11.2
-CHEMBL1993941	P53667	11.9
-CHEMBL1993941	P53778	11.3
-CHEMBL1993941	P68400	11.3
-CHEMBL1993941	P78368	11.2
-CHEMBL1993941	Q00535	11.1
-CHEMBL1993941	Q05397	12.6
-CHEMBL1993941	Q06187	13.7
-CHEMBL1993941	Q13131	11.9
-CHEMBL1993941	Q13153	11.1
-CHEMBL1993941	Q13188	13.1
-CHEMBL1993941	Q13464	12.4
-CHEMBL1993941	Q13554	11.2
-CHEMBL1993941	Q13555	11.3
-CHEMBL1993941	Q13557	11.3
-CHEMBL1993941	Q13627	11.3
-CHEMBL1993941	Q13976	11.8
-CHEMBL1993941	Q14012	11.4
-CHEMBL1993941	Q14289	11.9
-CHEMBL1993941	Q14680	11.9
-CHEMBL1993941	Q15303	12.3
-CHEMBL1993941	Q16288	14.6003
-CHEMBL1993941	Q16513	11.8
-CHEMBL1993941	Q16620	12.9
-CHEMBL1993941	Q16644	11.1
-CHEMBL1993941	Q7KZI7	12.3
-CHEMBL1993941	Q96GD4	13.6086
-CHEMBL1993941	Q96KB5	11.1
-CHEMBL1993941	Q96SB4	11.2
-CHEMBL1993941	Q9H2G2	13.3
-CHEMBL1993941	Q9H2X6	11.6
-CHEMBL1993941	Q9H4B4	11.3
-CHEMBL1993941	Q9HAZ1	11.1
-CHEMBL1993941	Q9HBH9	11.8
-CHEMBL1993941	Q9HCP0	11.3
-CHEMBL1993941	Q9NWZ3	11.1
-CHEMBL1993941	Q9NYL2	11.2
-CHEMBL1993941	Q9P1W9	11.9
-CHEMBL1993941	Q9Y6M4	11.3
-CHEMBL1994040	O00311	12
-CHEMBL1994040	O00444	11.5
-CHEMBL1994040	O14757	11.2
-CHEMBL1994040	O14965	11.9
-CHEMBL1994040	O15075	11.1
-CHEMBL1994040	O15264	11.2
-CHEMBL1994040	O15530	11.5
-CHEMBL1994040	O43293	12
-CHEMBL1994040	O43781	11.3
-CHEMBL1994040	O60674	11.9
-CHEMBL1994040	O75116	11.2
-CHEMBL1994040	O75582	11.8
-CHEMBL1994040	O95819	11.9
-CHEMBL1994040	O96013	11.4
-CHEMBL1994040	O96017	11.9
-CHEMBL1994040	P00519	12.3
-CHEMBL1994040	P04626	11.9
-CHEMBL1994040	P04629	11.7
-CHEMBL1994040	P06213	11.4
-CHEMBL1994040	P06239	11.7
-CHEMBL1994040	P06241	12.2
-CHEMBL1994040	P06493	11.2
-CHEMBL1994040	P07332	11.8
-CHEMBL1994040	P07333	11.7
-CHEMBL1994040	P07948	11.9
-CHEMBL1994040	P07949	12
-CHEMBL1994040	P08069	11.8
-CHEMBL1994040	P08581	11.6
-CHEMBL1994040	P08922	11.8
-CHEMBL1994040	P10721	12
-CHEMBL1994040	P11309	11.1
-CHEMBL1994040	P11362	11.4
-CHEMBL1994040	P12931	11.8
-CHEMBL1994040	P15735	11.4
-CHEMBL1994040	P17612	11.2
-CHEMBL1994040	P17948	12.5
-CHEMBL1994040	P22607	11.8
-CHEMBL1994040	P23443	11.3
-CHEMBL1994040	P24941	11.2
-CHEMBL1994040	P27448	11.3
-CHEMBL1994040	P28482	11.2
-CHEMBL1994040	P29317	11.6
-CHEMBL1994040	P29597	11.8
-CHEMBL1994040	P30530	11.8
-CHEMBL1994040	P31749	11.2
-CHEMBL1994040	P31751	11.2
-CHEMBL1994040	P35968	11.2
-CHEMBL1994040	P36888	11.7
-CHEMBL1994040	P41743	11.4
-CHEMBL1994040	P43405	11.9
-CHEMBL1994040	P45983	12.1
-CHEMBL1994040	P45984	13.5
-CHEMBL1994040	P48729	12.3
-CHEMBL1994040	P48730	14.2002
-CHEMBL1994040	P49137	11.2
-CHEMBL1994040	P49760	11.2
-CHEMBL1994040	P49841	11.3
-CHEMBL1994040	P51617	11.2
-CHEMBL1994040	P51812	11.2
-CHEMBL1994040	P51955	11.1
-CHEMBL1994040	P52333	11.9
-CHEMBL1994040	P53350	11.2
-CHEMBL1994040	P53778	11.3
-CHEMBL1994040	P68400	11.3
-CHEMBL1994040	P78368	11.4
-CHEMBL1994040	Q00535	11.1
-CHEMBL1994040	Q05397	11.9
-CHEMBL1994040	Q06187	12
-CHEMBL1994040	Q08881	11.9
-CHEMBL1994040	Q13131	11.9
-CHEMBL1994040	Q13153	11.1
-CHEMBL1994040	Q13188	11.2
-CHEMBL1994040	Q13464	11.1
-CHEMBL1994040	Q13554	11.2
-CHEMBL1994040	Q13555	11.3
-CHEMBL1994040	Q13557	11.3
-CHEMBL1994040	Q13627	11.3
-CHEMBL1994040	Q13882	11.7
-CHEMBL1994040	Q13976	11.8
-CHEMBL1994040	Q14012	11.4
-CHEMBL1994040	Q14289	11.9
-CHEMBL1994040	Q14680	11.9
-CHEMBL1994040	Q15303	11.5
-CHEMBL1994040	Q16288	12
-CHEMBL1994040	Q16513	11.2
-CHEMBL1994040	Q16620	11.4
-CHEMBL1994040	Q16644	11.1
-CHEMBL1994040	Q7KZI7	11.2
-CHEMBL1994040	Q96GD4	11.3
-CHEMBL1994040	Q96KB5	11.1
-CHEMBL1994040	Q96SB4	11.2
-CHEMBL1994040	Q9H2G2	11.1
-CHEMBL1994040	Q9H2X6	11.6
-CHEMBL1994040	Q9H4B4	11.2
-CHEMBL1994040	Q9HAZ1	11.1
-CHEMBL1994040	Q9HBH9	11.1
-CHEMBL1994040	Q9HCP0	11.3
-CHEMBL1994040	Q9NWZ3	11.1
-CHEMBL1994040	Q9NYL2	11.2
-CHEMBL1994040	Q9P1W9	11.9
-CHEMBL1994040	Q9UM73	12
-CHEMBL1994040	Q9Y6M4	11.3
-CHEMBL1994074	O00311	12
-CHEMBL1994074	O00444	11.5
-CHEMBL1994074	O14757	11.2
-CHEMBL1994074	O14965	11.9
-CHEMBL1994074	O15075	11.3
-CHEMBL1994074	O15264	11.2
-CHEMBL1994074	O15530	11.5
-CHEMBL1994074	O43293	12
-CHEMBL1994074	O43781	11.3
-CHEMBL1994074	O60674	11.9
-CHEMBL1994074	O75116	11.2
-CHEMBL1994074	O75582	11.8
-CHEMBL1994074	O95819	13.1
-CHEMBL1994074	O96013	11.4
-CHEMBL1994074	O96017	12
-CHEMBL1994074	P00533	11.8
-CHEMBL1994074	P04626	11.9
-CHEMBL1994074	P04629	11.7
-CHEMBL1994074	P06213	11.4
-CHEMBL1994074	P06239	11.7
-CHEMBL1994074	P06493	11.2
-CHEMBL1994074	P07332	11.8
-CHEMBL1994074	P07333	12
-CHEMBL1994074	P07948	11.9
-CHEMBL1994074	P07949	12
-CHEMBL1994074	P08069	11.8
-CHEMBL1994074	P08581	11.6
-CHEMBL1994074	P08922	11.8
-CHEMBL1994074	P10721	12
-CHEMBL1994074	P11309	11.1
-CHEMBL1994074	P11362	11.4
-CHEMBL1994074	P12931	11.8
-CHEMBL1994074	P15735	11.4
-CHEMBL1994074	P17612	11.2
-CHEMBL1994074	P22607	11.8
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-CHEMBL1994074	P24941	11.3
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-CHEMBL1994074	P28482	11.2
-CHEMBL1994074	P29317	11.6
-CHEMBL1994074	P29597	11.8
-CHEMBL1994074	P30530	11.8
-CHEMBL1994074	P31749	11.2
-CHEMBL1994074	P31751	11.2
-CHEMBL1994074	P36888	13.1
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-CHEMBL1994074	P43405	11.9
-CHEMBL1994074	P45984	12.3
-CHEMBL1994074	P48729	11.3
-CHEMBL1994074	P48730	11.6
-CHEMBL1994074	P49137	11.2
-CHEMBL1994074	P49760	11.3
-CHEMBL1994074	P49841	11.3
-CHEMBL1994074	P51617	11.2
-CHEMBL1994074	P51812	11.2
-CHEMBL1994074	P51955	11.1
-CHEMBL1994074	P52333	11.9
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-CHEMBL1994074	P53778	11.3
-CHEMBL1994074	P68400	11.4
-CHEMBL1994074	P78368	11.7
-CHEMBL1994074	Q00535	11.1
-CHEMBL1994074	Q05397	11.9
-CHEMBL1994074	Q06187	12
-CHEMBL1994074	Q08881	11.9
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-CHEMBL1994074	Q13188	11.2
-CHEMBL1994074	Q13464	11.1
-CHEMBL1994074	Q13554	11.6
-CHEMBL1994074	Q13555	11.6
-CHEMBL1994074	Q13557	11.3
-CHEMBL1994074	Q13627	11.6
-CHEMBL1994074	Q13882	11.7
-CHEMBL1994074	Q13976	11.8
-CHEMBL1994074	Q14012	11.5
-CHEMBL1994074	Q14289	11.9
-CHEMBL1994074	Q14680	12.4
-CHEMBL1994074	Q15303	11.5
-CHEMBL1994074	Q16288	12.7
-CHEMBL1994074	Q16513	11.2
-CHEMBL1994074	Q16620	11.4
-CHEMBL1994074	Q16644	11.1
-CHEMBL1994074	Q7KZI7	11.4
-CHEMBL1994074	Q96GD4	11.9
-CHEMBL1994074	Q96KB5	11.1
-CHEMBL1994074	Q96SB4	11.2
-CHEMBL1994074	Q9H2G2	11.2
-CHEMBL1994074	Q9H2X6	11.6
-CHEMBL1994074	Q9H4B4	11.2
-CHEMBL1994074	Q9HAZ1	11.9
-CHEMBL1994074	Q9HBH9	12.4
-CHEMBL1994074	Q9HCP0	11.3
-CHEMBL1994074	Q9NWZ3	11.1
-CHEMBL1994074	Q9NYL2	11.2
-CHEMBL1994074	Q9P1W9	11.9
-CHEMBL1994074	Q9UM73	12
-CHEMBL1994074	Q9Y6M4	11.3
-CHEMBL1994241	O00311	12.7
-CHEMBL1994241	O00444	12.4
-CHEMBL1994241	O14757	12.2
-CHEMBL1994241	O14920	11.6
-CHEMBL1994241	O14965	11.9
-CHEMBL1994241	O15075	11.1
-CHEMBL1994241	O15111	11.5
-CHEMBL1994241	O15264	11.2
-CHEMBL1994241	O15530	11.7
-CHEMBL1994241	O43293	13.9
-CHEMBL1994241	O43781	13
-CHEMBL1994241	O60674	12.2
-CHEMBL1994241	O75116	11.2
-CHEMBL1994241	O75582	11.8
-CHEMBL1994241	O95819	13.5
-CHEMBL1994241	O96013	11.4
-CHEMBL1994241	O96017	11.4
-CHEMBL1994241	P00519	12.3
-CHEMBL1994241	P00533	11.8
-CHEMBL1994241	P04626	11.9
-CHEMBL1994241	P04629	11.7
-CHEMBL1994241	P06213	11.4
-CHEMBL1994241	P06239	11.7
-CHEMBL1994241	P06241	12.2
-CHEMBL1994241	P06493	12.4
-CHEMBL1994241	P07333	11.8
-CHEMBL1994241	P07948	11.9
-CHEMBL1994241	P07949	12
-CHEMBL1994241	P08069	12
-CHEMBL1994241	P08581	11.6
-CHEMBL1994241	P10721	12
-CHEMBL1994241	P11309	12.2
-CHEMBL1994241	P11362	11.4
-CHEMBL1994241	P12931	11.9
-CHEMBL1994241	P15735	11.8
-CHEMBL1994241	P17612	11.2
-CHEMBL1994241	P17948	12.5
-CHEMBL1994241	P22607	11.8
-CHEMBL1994241	P23443	12.4
-CHEMBL1994241	P24941	12.1
-CHEMBL1994241	P27448	11.3
-CHEMBL1994241	P28482	11.2
-CHEMBL1994241	P29317	11.6
-CHEMBL1994241	P29597	12.5
-CHEMBL1994241	P30530	12.2
-CHEMBL1994241	P31749	11.2
-CHEMBL1994241	P31751	11.2
-CHEMBL1994241	P35968	11.8
-CHEMBL1994241	P36888	12
-CHEMBL1994241	P45983	11.6
-CHEMBL1994241	P45984	12
-CHEMBL1994241	P48729	11.3
-CHEMBL1994241	P48730	11.2
-CHEMBL1994241	P49137	11.2
-CHEMBL1994241	P49760	12.3
-CHEMBL1994241	P49841	12.4
-CHEMBL1994241	P51617	14
-CHEMBL1994241	P51812	12.2
-CHEMBL1994241	P51955	11.1
-CHEMBL1994241	P52333	12.5
-CHEMBL1994241	P53350	11.2
-CHEMBL1994241	P53667	11.1
-CHEMBL1994241	P53778	11.3
-CHEMBL1994241	P78368	11.4
-CHEMBL1994241	Q00535	11.1
-CHEMBL1994241	Q05397	11.9
-CHEMBL1994241	Q08881	11.9
-CHEMBL1994241	Q13131	11.8
-CHEMBL1994241	Q13153	11.1
-CHEMBL1994241	Q13188	11.5
-CHEMBL1994241	Q13464	11.6
-CHEMBL1994241	Q13627	14.2002
-CHEMBL1994241	Q13882	11.7
-CHEMBL1994241	Q13976	11.8
-CHEMBL1994241	Q14012	11.3
-CHEMBL1994241	Q14289	11.9
-CHEMBL1994241	Q14680	11.9
-CHEMBL1994241	Q15303	11.5
-CHEMBL1994241	Q16513	11.2
-CHEMBL1994241	Q16620	11.4
-CHEMBL1994241	Q16644	11.1
-CHEMBL1994241	Q7KZI7	11.3
-CHEMBL1994241	Q96GD4	12.1
-CHEMBL1994241	Q96KB5	11.1
-CHEMBL1994241	Q96SB4	12.8
-CHEMBL1994241	Q9H2G2	11.7
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-CHEMBL1994241	Q9H4B4	11.2
-CHEMBL1994241	Q9HAZ1	13
-CHEMBL1994241	Q9HBH9	11.7
-CHEMBL1994241	Q9NWZ3	11.4
-CHEMBL1994241	Q9NYL2	11.2
-CHEMBL1994241	Q9P1W9	13.2
-CHEMBL1994241	Q9UM73	12
-CHEMBL1994321	O00311	12
-CHEMBL1994321	O00444	14.2002
-CHEMBL1994321	O14757	11.2
-CHEMBL1994321	O14920	11.6
-CHEMBL1994321	O14965	13.4
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-CHEMBL1994321	O15111	11.5
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-CHEMBL1994321	O15530	11.9
-CHEMBL1994321	O43293	12
-CHEMBL1994321	O43781	11.6
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-CHEMBL1994321	O75116	13.4
-CHEMBL1994321	O75582	13
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-CHEMBL1994321	O96013	11.4
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-CHEMBL1994321	P04629	13.4
-CHEMBL1994321	P06213	12.4
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-CHEMBL1994321	P06241	12.9
-CHEMBL1994321	P06493	11.2
-CHEMBL1994321	P07333	14.1
-CHEMBL1994321	P07948	13.3
-CHEMBL1994321	P08069	12.1
-CHEMBL1994321	P08581	12.6
-CHEMBL1994321	P10721	13.8001
-CHEMBL1994321	P11309	11.1
-CHEMBL1994321	P11362	13.6
-CHEMBL1994321	P12931	12.5
-CHEMBL1994321	P15735	11.4
-CHEMBL1994321	P17612	11.2
-CHEMBL1994321	P17948	15.2002
-CHEMBL1994321	P22607	13.1
-CHEMBL1994321	P23443	13.8001
-CHEMBL1994321	P24941	11.2
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-CHEMBL1994321	P28482	11.2
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-CHEMBL1994321	P29597	11.8
-CHEMBL1994321	P30530	14.9996
-CHEMBL1994321	P31749	11.2
-CHEMBL1994321	P31751	11.2
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-CHEMBL1994321	P36888	14.3
-CHEMBL1994321	P45983	11.6
-CHEMBL1994321	P45984	12.3
-CHEMBL1994321	P48729	11.3
-CHEMBL1994321	P48730	11.2
-CHEMBL1994321	P49137	11.2
-CHEMBL1994321	P49760	11.6
-CHEMBL1994321	P49841	11.8
-CHEMBL1994321	P51617	11.2
-CHEMBL1994321	P51812	12.7
-CHEMBL1994321	P51955	12.6
-CHEMBL1994321	P52333	11.9
-CHEMBL1994321	P53350	11.2
-CHEMBL1994321	P53667	12.3
-CHEMBL1994321	P53778	11.3
-CHEMBL1994321	P68400	11.3
-CHEMBL1994321	P78368	11.2
-CHEMBL1994321	Q00535	11.1
-CHEMBL1994321	Q05397	12.6
-CHEMBL1994321	Q08881	11.9
-CHEMBL1994321	Q13131	11.3
-CHEMBL1994321	Q13153	11.1
-CHEMBL1994321	Q13188	12.4
-CHEMBL1994321	Q13464	13
-CHEMBL1994321	Q13554	11.2
-CHEMBL1994321	Q13555	11.3
-CHEMBL1994321	Q13557	11.3
-CHEMBL1994321	Q13627	11.3
-CHEMBL1994321	Q13976	11.8
-CHEMBL1994321	Q14012	11.4
-CHEMBL1994321	Q14289	12.1
-CHEMBL1994321	Q14680	12.2
-CHEMBL1994321	Q15303	11.5
-CHEMBL1994321	Q16513	11.2
-CHEMBL1994321	Q16620	13.6
-CHEMBL1994321	Q16644	11.1
-CHEMBL1994321	Q7KZI7	12.2
-CHEMBL1994321	Q96GD4	14.7003
-CHEMBL1994321	Q96KB5	11.1
-CHEMBL1994321	Q96RG2	11.9
-CHEMBL1994321	Q96SB4	11.8
-CHEMBL1994321	Q9H2G2	13.1
-CHEMBL1994321	Q9H2X6	11.6
-CHEMBL1994321	Q9H4B4	11.8
-CHEMBL1994321	Q9HAZ1	11.1
-CHEMBL1994321	Q9HBH9	12.7
-CHEMBL1994321	Q9HCP0	11.3
-CHEMBL1994321	Q9NWZ3	11.1
-CHEMBL1994321	Q9NYL2	12.2
-CHEMBL1994321	Q9P1W9	11.9
-CHEMBL1994438	O00311	14.4002
-CHEMBL1994438	O43293	13.2
-CHEMBL1994438	O75116	14.1
-CHEMBL1994438	O95819	13.2
-CHEMBL1994438	O96013	13.6
-CHEMBL1994438	P11309	12
-CHEMBL1994438	P17612	14.6003
-CHEMBL1994438	P24941	13
-CHEMBL1994438	P36888	13.9
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-CHEMBL1994438	P48729	11.5
-CHEMBL1994438	P49336	14
-CHEMBL1994438	P49760	12.5
-CHEMBL1994438	P49841	11.5
-CHEMBL1994438	P50613	13.2
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-CHEMBL1994438	Q00535	14
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-CHEMBL1994438	Q13464	14
-CHEMBL1994438	Q13557	11.6
-CHEMBL1994438	Q13627	13.8001
-CHEMBL1994438	Q14680	14.9013
-CHEMBL1994438	Q16513	13.3
-CHEMBL1994438	Q9H2X6	13
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-CHEMBL559147	O00311	12
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-CHEMBL559147	O14920	11.6
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-CHEMBL559147	O15075	11.1
-CHEMBL559147	O15111	11.6
-CHEMBL559147	O15264	11.2
-CHEMBL559147	O15530	11.5
-CHEMBL559147	O43293	11.4
-CHEMBL559147	O43781	11.3
-CHEMBL559147	O60674	11.7
-CHEMBL559147	O75116	13.2
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-CHEMBL559147	P04626	11.9
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-CHEMBL559147	P06241	11.3
-CHEMBL559147	P06493	11.3
-CHEMBL559147	P07333	11.7
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-CHEMBL559147	P16234	11.7
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-CHEMBL559147	P29597	11.8
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-CHEMBL559147	P34947	11.5
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-CHEMBL559147	P36507	11.5
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-CHEMBL559147	P45984	11.5
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-CHEMBL559147	P68400	11.3
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-CHEMBL559147	Q00535	11.6
-CHEMBL559147	Q02750	11.6
-CHEMBL559147	Q04759	13.2
-CHEMBL559147	Q04771	11.5
-CHEMBL559147	Q04912	11.5
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-CHEMBL559147	Q07912	11.5
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-CHEMBL559147	Q13188	11.2
-CHEMBL559147	Q13464	14.799
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-CHEMBL559147	Q13557	11.3
-CHEMBL559147	Q13627	11.8
-CHEMBL559147	Q13976	11.8
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-CHEMBL559147	Q14680	11.9
-CHEMBL559147	Q15303	11.5
-CHEMBL559147	Q16288	11.6
-CHEMBL559147	Q16513	13.1
-CHEMBL559147	Q16539	11.5
-CHEMBL559147	Q16620	11.5
-CHEMBL559147	Q16644	11.1
-CHEMBL559147	Q7KZI7	11.2
-CHEMBL559147	Q8IU85	11.7
-CHEMBL559147	Q96GD4	11.5
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-CHEMBL559147	Q96RG2	11.9
-CHEMBL559147	Q96SB4	11.2
-CHEMBL559147	Q9H2G2	11.1
-CHEMBL559147	Q9H2X6	11.6
-CHEMBL559147	Q9H4B4	11.2
-CHEMBL559147	Q9HAZ1	12.6
-CHEMBL559147	Q9HBH9	11.1
-CHEMBL559147	Q9HCP0	11.3
-CHEMBL559147	Q9NWZ3	11.1
-CHEMBL559147	Q9NYL2	11.2
-CHEMBL559147	Q9P1W9	11.9
-CHEMBL559147	Q9UHD2	11.6
-CHEMBL559147	Q9UM73	11.3
-CHEMBL559147	Q9UQM7	11.2
-CHEMBL1994538	O00311	12
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-CHEMBL1994538	O14920	11.6
-CHEMBL1994538	O14965	11.9
-CHEMBL1994538	O15075	11.1
-CHEMBL1994538	O15111	11.5
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-CHEMBL1994538	O43293	12
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-CHEMBL1994538	O60674	11.9
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-CHEMBL1994538	O75582	11.8
-CHEMBL1994538	O95819	11.5
-CHEMBL1994538	O96013	11.4
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-CHEMBL1994538	P00519	12.3
-CHEMBL1994538	P00533	11.8
-CHEMBL1994538	P04626	11.9
-CHEMBL1994538	P04629	11.7
-CHEMBL1994538	P06213	11.4
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-CHEMBL1994538	P06493	11.9
-CHEMBL1994538	P07332	11.8
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-CHEMBL1994538	P07948	11.9
-CHEMBL1994538	P07949	12
-CHEMBL1994538	P08069	11.8
-CHEMBL1994538	P08581	11.6
-CHEMBL1994538	P08922	11.8
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-CHEMBL1994538	P11362	11.4
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-CHEMBL1994538	P31751	11.2
-CHEMBL1994538	P35968	11.2
-CHEMBL1994538	P36888	11.7
-CHEMBL1994538	P41743	11.4
-CHEMBL1994538	P43405	11.9
-CHEMBL1994538	P45983	11.6
-CHEMBL1994538	P45984	11.5
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-CHEMBL1994538	P49137	11.2
-CHEMBL1994538	P49760	12.2
-CHEMBL1994538	P49841	13.9
-CHEMBL1994538	P51617	11.2
-CHEMBL1994538	P51812	11.2
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-CHEMBL1994538	P52333	11.9
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-CHEMBL1994538	P53667	11.9
-CHEMBL1994538	P53778	11.4
-CHEMBL1994538	P68400	13.5
-CHEMBL1994538	P78368	11.2
-CHEMBL1994538	Q00535	12.2
-CHEMBL1994538	Q05397	11.9
-CHEMBL1994538	Q06187	12
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-CHEMBL1994538	Q13627	12.7
-CHEMBL1994538	Q13882	11.7
-CHEMBL1994538	Q13976	11.8
-CHEMBL1994538	Q14012	11.3
-CHEMBL1994538	Q14289	11.9
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-CHEMBL1994538	Q15303	11.5
-CHEMBL1994538	Q16288	12
-CHEMBL1994538	Q16513	11.2
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-CHEMBL1994538	Q7KZI7	11.2
-CHEMBL1994538	Q96GD4	11.3
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-CHEMBL1994538	Q96SB4	11.2
-CHEMBL1994538	Q9H2G2	11.1
-CHEMBL1994538	Q9H2X6	11.7
-CHEMBL1994538	Q9H4B4	11.2
-CHEMBL1994538	Q9HAZ1	12.5
-CHEMBL1994538	Q9HBH9	11.1
-CHEMBL1994538	Q9HCP0	11.3
-CHEMBL1994538	Q9NWZ3	11.1
-CHEMBL1994538	Q9NYL2	11.2
-CHEMBL1994538	Q9P1W9	11.9
-CHEMBL1994538	Q9UM73	12
-CHEMBL1994538	Q9Y6M4	11.3
-CHEMBL1994669	O00311	14.7003
-CHEMBL1994669	O43293	14
-CHEMBL1994669	O60674	14.5001
-CHEMBL1994669	O75116	13.9
-CHEMBL1994669	O95819	13.5
-CHEMBL1994669	O96013	14.2002
-CHEMBL1994669	P11309	12.6
-CHEMBL1994669	P17612	13.9
-CHEMBL1994669	P24941	14.9013
-CHEMBL1994669	P43405	13.8001
-CHEMBL1994669	P48729	13.1
-CHEMBL1994669	P49336	12.2
-CHEMBL1994669	P49760	14.5001
-CHEMBL1994669	P49841	14.4002
-CHEMBL1994669	P50613	14.6003
-CHEMBL1994669	P50750	14.799
-CHEMBL1994669	P51812	15.1
-CHEMBL1994669	P52333	14.6003
-CHEMBL1994669	Q13188	14.6003
-CHEMBL1994669	Q13557	13.6
-CHEMBL1994669	Q13627	14.3
-CHEMBL1994669	Q14680	14.9013
-CHEMBL1994669	Q16513	13.5
-CHEMBL1994669	Q9UM73	13
-CHEMBL1994693	O00311	12
-CHEMBL1994693	O00444	12.3
-CHEMBL1994693	O14757	11.2
-CHEMBL1994693	O14965	13.5
-CHEMBL1994693	O15075	11.1
-CHEMBL1994693	O15264	11.2
-CHEMBL1994693	O15530	11.5
-CHEMBL1994693	O43293	12
-CHEMBL1994693	O43781	11.3
-CHEMBL1994693	O60674	11.9
-CHEMBL1994693	O75116	12.6
-CHEMBL1994693	O75582	11.8
-CHEMBL1994693	O95819	12
-CHEMBL1994693	O96013	11.4
-CHEMBL1994693	O96017	11.9
-CHEMBL1994693	P00519	12.3
-CHEMBL1994693	P00533	12.4
-CHEMBL1994693	P04626	11.9
-CHEMBL1994693	P04629	11.7
-CHEMBL1994693	P06213	11.4
-CHEMBL1994693	P06239	13.1
-CHEMBL1994693	P06241	12.2
-CHEMBL1994693	P06493	11.2
-CHEMBL1994693	P07333	11.7
-CHEMBL1994693	P07948	12.4
-CHEMBL1994693	P07949	13.1
-CHEMBL1994693	P08069	11.8
-CHEMBL1994693	P08581	11.6
-CHEMBL1994693	P08922	11.8
-CHEMBL1994693	P10721	12
-CHEMBL1994693	P11309	11.3
-CHEMBL1994693	P11362	11.4
-CHEMBL1994693	P12931	11.8
-CHEMBL1994693	P15735	11.4
-CHEMBL1994693	P17612	11.2
-CHEMBL1994693	P17948	13.3
-CHEMBL1994693	P22607	11.8
-CHEMBL1994693	P23443	11.5
-CHEMBL1994693	P24941	11.2
-CHEMBL1994693	P27448	11.5
-CHEMBL1994693	P28482	11.2
-CHEMBL1994693	P29317	11.6
-CHEMBL1994693	P29597	11.8
-CHEMBL1994693	P30530	12.7
-CHEMBL1994693	P31749	11.2
-CHEMBL1994693	P31751	11.2
-CHEMBL1994693	P35968	12.4
-CHEMBL1994693	P36888	14.2002
-CHEMBL1994693	P41743	11.4
-CHEMBL1994693	P43405	11.9
-CHEMBL1994693	P45983	11.6
-CHEMBL1994693	P45984	11.5
-CHEMBL1994693	P48729	11.3
-CHEMBL1994693	P48730	11.5
-CHEMBL1994693	P49137	11.2
-CHEMBL1994693	P49760	12.5
-CHEMBL1994693	P49841	11.8
-CHEMBL1994693	P51617	11.2
-CHEMBL1994693	P51812	11.7
-CHEMBL1994693	P51955	11.4
-CHEMBL1994693	P52333	11.9
-CHEMBL1994693	P53350	11.2
-CHEMBL1994693	P53667	11.9
-CHEMBL1994693	P53778	11.3
-CHEMBL1994693	P68400	11.3
-CHEMBL1994693	P78368	11.6
-CHEMBL1994693	Q00535	11.1
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-CHEMBL1994693	Q08881	11.9
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-CHEMBL1994693	Q13153	11.1
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-CHEMBL1994693	Q13882	11.7
-CHEMBL1994693	Q13976	11.8
-CHEMBL1994693	Q14012	11.3
-CHEMBL1994693	Q14289	11.9
-CHEMBL1994693	Q14680	12.5
-CHEMBL1994693	Q15303	11.9
-CHEMBL1994693	Q16513	11.2
-CHEMBL1994693	Q16620	11.8
-CHEMBL1994693	Q16644	11.1
-CHEMBL1994693	Q7KZI7	11.7
-CHEMBL1994693	Q96GD4	13.8001
-CHEMBL1994693	Q96KB5	11.1
-CHEMBL1994693	Q96SB4	11.4
-CHEMBL1994693	Q9H2G2	12.6
-CHEMBL1994693	Q9H2X6	11.6
-CHEMBL1994693	Q9H4B4	12.1
-CHEMBL1994693	Q9HAZ1	13.4
-CHEMBL1994693	Q9HBH9	12.9
-CHEMBL1994693	Q9HCP0	11.8
-CHEMBL1994693	Q9NWZ3	11.1
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-CHEMBL1994693	Q9P1W9	11.9
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-CHEMBL1996234	Q9NYL2	11.2
-CHEMBL1996234	Q9P1W9	11.9
-CHEMBL1996234	Q9UM73	12
-CHEMBL1996234	Q9Y6M4	11.3
-CHEMBL1996500	O00311	12
-CHEMBL1996500	O00444	11.5
-CHEMBL1996500	O14757	11.5
-CHEMBL1996500	O14965	11.9
-CHEMBL1996500	O15075	11.1
-CHEMBL1996500	O15264	11.2
-CHEMBL1996500	O15530	11.5
-CHEMBL1996500	O43293	11.4
-CHEMBL1996500	O43781	11.3
-CHEMBL1996500	O60674	11.7
-CHEMBL1996500	O75116	11.2
-CHEMBL1996500	O75582	11.8
-CHEMBL1996500	O95819	11.7
-CHEMBL1996500	O96013	11.4
-CHEMBL1996500	O96017	11.9
-CHEMBL1996500	P00519	11.8
-CHEMBL1996500	P00533	11.8
-CHEMBL1996500	P04626	11.9
-CHEMBL1996500	P04629	11.7
-CHEMBL1996500	P06213	11.4
-CHEMBL1996500	P06239	11.4
-CHEMBL1996500	P06241	11.4
-CHEMBL1996500	P06493	11.2
-CHEMBL1996500	P07332	11.8
-CHEMBL1996500	P07333	11.7
-CHEMBL1996500	P07948	11.9
-CHEMBL1996500	P07949	11.7
-CHEMBL1996500	P08069	11.7
-CHEMBL1996500	P08581	11.7
-CHEMBL1996500	P08922	11.8
-CHEMBL1996500	P10721	12
-CHEMBL1996500	P11309	11.3
-CHEMBL1996500	P11362	11.5
-CHEMBL1996500	P12931	11.8
-CHEMBL1996500	P15735	11.4
-CHEMBL1996500	P16234	11.7
-CHEMBL1996500	P17612	11.7
-CHEMBL1996500	P17948	11.6
-CHEMBL1996500	P22607	11.8
-CHEMBL1996500	P23443	11.3
-CHEMBL1996500	P24941	11.2
-CHEMBL1996500	P27448	11.3
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-CHEMBL1996500	P29597	11.8
-CHEMBL1996500	P30530	11.8
-CHEMBL1996500	P31749	11.2
-CHEMBL1996500	P31751	11.2
-CHEMBL1996500	P34947	11.5
-CHEMBL1996500	P35968	11.5
-CHEMBL1996500	P36507	11.5
-CHEMBL1996500	P36888	11.6
-CHEMBL1996500	P41743	11.4
-CHEMBL1996500	P43405	11.9
-CHEMBL1996500	P45983	12.1
-CHEMBL1996500	P45984	12.9
-CHEMBL1996500	P48729	12.5
-CHEMBL1996500	P48730	13.6
-CHEMBL1996500	P49137	11.2
-CHEMBL1996500	P49336	11.5
-CHEMBL1996500	P49760	11.4
-CHEMBL1996500	P49841	11.5
-CHEMBL1996500	P50613	11.5
-CHEMBL1996500	P50750	11.9
-CHEMBL1996500	P51617	11.2
-CHEMBL1996500	P51812	11.5
-CHEMBL1996500	P51955	11.4
-CHEMBL1996500	P52333	11.5
-CHEMBL1996500	P53350	11.2
-CHEMBL1996500	P53667	11.4
-CHEMBL1996500	P53778	11.3
-CHEMBL1996500	P68400	11.3
-CHEMBL1996500	P78368	11.3
-CHEMBL1996500	Q00535	11.5
-CHEMBL1996500	Q02750	11.6
-CHEMBL1996500	Q04759	11.7
-CHEMBL1996500	Q04771	11.5
-CHEMBL1996500	Q04912	11.5
-CHEMBL1996500	Q05397	11.4
-CHEMBL1996500	Q06187	11.4
-CHEMBL1996500	Q07912	11.5
-CHEMBL1996500	Q08881	11.9
-CHEMBL1996500	Q13131	11.6
-CHEMBL1996500	Q13153	11.1
-CHEMBL1996500	Q13188	11.2
-CHEMBL1996500	Q13464	11.6
-CHEMBL1996500	Q13554	11.2
-CHEMBL1996500	Q13555	11.3
-CHEMBL1996500	Q13557	11.3
-CHEMBL1996500	Q13627	11.6
-CHEMBL1996500	Q13882	11.7
-CHEMBL1996500	Q13976	11.8
-CHEMBL1996500	Q14012	11.6
-CHEMBL1996500	Q14289	11.9
-CHEMBL1996500	Q14680	11.9
-CHEMBL1996500	Q15303	11.5
-CHEMBL1996500	Q16288	11.6
-CHEMBL1996500	Q16513	11.2
-CHEMBL1996500	Q16539	14.6003
-CHEMBL1996500	Q16620	11.5
-CHEMBL1996500	Q16644	11.1
-CHEMBL1996500	Q7KZI7	11.2
-CHEMBL1996500	Q8IU85	11.7
-CHEMBL1996500	Q96GD4	11.4
-CHEMBL1996500	Q96KB5	11.1
-CHEMBL1996500	Q96RG2	11.9
-CHEMBL1996500	Q96SB4	11.2
-CHEMBL1996500	Q9H2G2	11.1
-CHEMBL1996500	Q9H2X6	11.6
-CHEMBL1996500	Q9H4B4	11.2
-CHEMBL1996500	Q9HAZ1	11.5
-CHEMBL1996500	Q9HBH9	11.1
-CHEMBL1996500	Q9HCP0	11.3
-CHEMBL1996500	Q9NWZ3	11.1
-CHEMBL1996500	Q9NYL2	11.2
-CHEMBL1996500	Q9P1W9	11.9
-CHEMBL1996500	Q9UHD2	11.6
-CHEMBL1996500	Q9UM73	11.4
-CHEMBL1996500	Q9UQM7	11.5
-CHEMBL1996500	Q9Y6M4	11.3
-CHEMBL1996587	O00311	12
-CHEMBL1996587	O00444	11.5
-CHEMBL1996587	O14757	11.2
-CHEMBL1996587	O14965	11.9
-CHEMBL1996587	O15075	11.1
-CHEMBL1996587	O15264	11.2
-CHEMBL1996587	O15530	11.5
-CHEMBL1996587	O43293	12
-CHEMBL1996587	O60674	11.9
-CHEMBL1996587	O75116	11.2
-CHEMBL1996587	O75582	11.8
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-CHEMBL1996587	O96017	11.9
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-CHEMBL1996587	P06213	11.4
-CHEMBL1996587	P06239	11.7
-CHEMBL1996587	P06241	12.2
-CHEMBL1996587	P06493	11.2
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-CHEMBL1996587	P07948	11.9
-CHEMBL1996587	P07949	12
-CHEMBL1996587	P08069	11.8
-CHEMBL1996587	P08581	11.6
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-CHEMBL1996587	P12931	11.8
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-CHEMBL1996587	P22607	11.8
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-CHEMBL1996587	P36888	11.7
-CHEMBL1996587	P41743	11.4
-CHEMBL1996587	P43405	11.9
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-CHEMBL1996587	P45984	12
-CHEMBL1996587	P48729	11.3
-CHEMBL1996587	P48730	11.9
-CHEMBL1996587	P49137	11.2
-CHEMBL1996587	P49760	12.4
-CHEMBL1996587	P49841	11.3
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-CHEMBL1996587	Q9H4B4	11.2
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-CHEMBL1996587	Q9UM73	12
-CHEMBL1996587	Q9Y6M4	11.3
-CHEMBL1996649	O00311	12.2
-CHEMBL1996649	O14965	13.8001
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-CHEMBL1996649	P07333	14.7003
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-CHEMBL1996649	P16234	14.2002
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-CHEMBL1996649	P17948	13.7
-CHEMBL1996649	P24941	11.6
-CHEMBL1996649	P34947	11.5
-CHEMBL1996649	P35968	14.9996
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-CHEMBL1996649	Q00535	11.6
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-CHEMBL1996649	Q04771	13.1
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-CHEMBL1996649	Q96GD4	14.7003
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-CHEMBL1996817	Q7KZI7	12.6
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-CHEMBL1996817	Q9H4B4	11.2
-CHEMBL1996817	Q9HBH9	12.2
-CHEMBL1996817	Q9HCP0	11.4
-CHEMBL1996817	Q9NWZ3	13.9
-CHEMBL1996817	Q9NYL2	11.2
-CHEMBL1996817	Q9P1W9	11.9
-CHEMBL1996817	Q9UM73	11.8
-CHEMBL1996817	Q9Y6M4	11.3
-CHEMBL1996831	O00311	12.6
-CHEMBL1996831	O00444	11.7
-CHEMBL1996831	O14757	11.2
-CHEMBL1996831	O14965	11.9
-CHEMBL1996831	O15075	11.1
-CHEMBL1996831	O15264	11.2
-CHEMBL1996831	O15530	11.5
-CHEMBL1996831	O43293	12
-CHEMBL1996831	O43781	12.6
-CHEMBL1996831	O60674	11.9
-CHEMBL1996831	O75116	11.2
-CHEMBL1996831	O75582	11.8
-CHEMBL1996831	O95819	11.5
-CHEMBL1996831	O96013	11.4
-CHEMBL1996831	O96017	11.9
-CHEMBL1996831	P00519	12.3
-CHEMBL1996831	P00533	11.8
-CHEMBL1996831	P04626	11.9
-CHEMBL1996831	P04629	11.7
-CHEMBL1996831	P06213	11.4
-CHEMBL1996831	P06239	11.7
-CHEMBL1996831	P06241	12.2
-CHEMBL1996831	P06493	11.2
-CHEMBL1996831	P07332	11.8
-CHEMBL1996831	P07333	11.7
-CHEMBL1996831	P07948	11.9
-CHEMBL1996831	P07949	12
-CHEMBL1996831	P08069	11.8
-CHEMBL1996831	P08581	11.6
-CHEMBL1996831	P08922	11.8
-CHEMBL1996831	P10721	12
-CHEMBL1996831	P11309	11.1
-CHEMBL1996831	P11362	11.4
-CHEMBL1996831	P12931	11.8
-CHEMBL1996831	P15735	11.4
-CHEMBL1996831	P17612	11.2
-CHEMBL1996831	P22607	11.8
-CHEMBL1996831	P23443	11.3
-CHEMBL1996831	P24941	11.2
-CHEMBL1996831	P27448	11.3
-CHEMBL1996831	P28482	11.2
-CHEMBL1996831	P29317	11.6
-CHEMBL1996831	P29597	11.8
-CHEMBL1996831	P30530	12.1
-CHEMBL1996831	P31749	12.1
-CHEMBL1996831	P31751	12.1
-CHEMBL1996831	P35968	11.2
-CHEMBL1996831	P36888	11.7
-CHEMBL1996831	P41743	11.4
-CHEMBL1996831	P43405	12.5
-CHEMBL1996831	P45983	11.6
-CHEMBL1996831	P45984	11.5
-CHEMBL1996831	P48729	11.3
-CHEMBL1996831	P48730	11.2
-CHEMBL1996831	P49137	11.6
-CHEMBL1996831	P49760	11.3
-CHEMBL1996831	P49841	12.2
-CHEMBL1996831	P51617	11.2
-CHEMBL1996831	P51812	11.2
-CHEMBL1996831	P51955	11.1
-CHEMBL1996831	P52333	11.9
-CHEMBL1996831	P53350	12.7
-CHEMBL1996831	P53667	11.1
-CHEMBL1996831	P53778	11.3
-CHEMBL1996831	P68400	12.4
-CHEMBL1996831	P78368	11.4
-CHEMBL1996831	Q00535	11.1
-CHEMBL1996831	Q05397	11.9
-CHEMBL1996831	Q06187	12.3
-CHEMBL1996831	Q08881	11.9
-CHEMBL1996831	Q13131	12.5
-CHEMBL1996831	Q13153	11.1
-CHEMBL1996831	Q13188	11.2
-CHEMBL1996831	Q13464	11.1
-CHEMBL1996831	Q13554	11.5
-CHEMBL1996831	Q13555	12
-CHEMBL1996831	Q13557	12.2
-CHEMBL1996831	Q13627	11.3
-CHEMBL1996831	Q13882	11.7
-CHEMBL1996831	Q13976	11.8
-CHEMBL1996831	Q14012	11.4
-CHEMBL1996831	Q14289	11.9
-CHEMBL1996831	Q14680	11.9
-CHEMBL1996831	Q15303	11.5
-CHEMBL1996831	Q16288	12
-CHEMBL1996831	Q16513	11.2
-CHEMBL1996831	Q16620	11.4
-CHEMBL1996831	Q16644	12.5
-CHEMBL1996831	Q7KZI7	11.2
-CHEMBL1996831	Q96GD4	12.4
-CHEMBL1996831	Q96KB5	11.5
-CHEMBL1996831	Q96SB4	12.6
-CHEMBL1996831	Q9H2G2	11.1
-CHEMBL1996831	Q9H2X6	11.6
-CHEMBL1996831	Q9H4B4	13.2
-CHEMBL1996831	Q9HAZ1	11.8
-CHEMBL1996831	Q9HBH9	11.1
-CHEMBL1996831	Q9HCP0	11.9
-CHEMBL1996831	Q9NWZ3	11.1
-CHEMBL1996831	Q9NYL2	11.2
-CHEMBL1996831	Q9P1W9	11.9
-CHEMBL1996831	Q9UM73	12
-CHEMBL1996831	Q9Y6M4	12.1
-CHEMBL1996931	O00311	12
-CHEMBL1996931	O00444	11.5
-CHEMBL1996931	O14757	11.2
-CHEMBL1996931	O14965	11.9
-CHEMBL1996931	O15075	11.1
-CHEMBL1996931	O15264	11.2
-CHEMBL1996931	O15530	11.5
-CHEMBL1996931	O43293	12
-CHEMBL1996931	O43781	11.3
-CHEMBL1996931	O60674	11.9
-CHEMBL1996931	O75116	13
-CHEMBL1996931	O95819	11.1
-CHEMBL1996931	O96013	11.4
-CHEMBL1996931	O96017	11.9
-CHEMBL1996931	P00533	11.8
-CHEMBL1996931	P04626	11.9
-CHEMBL1996931	P04629	11.7
-CHEMBL1996931	P06213	11.4
-CHEMBL1996931	P06239	11.7
-CHEMBL1996931	P06493	11.2
-CHEMBL1996931	P07332	11.8
-CHEMBL1996931	P07333	11.7
-CHEMBL1996931	P07948	11.9
-CHEMBL1996931	P07949	12
-CHEMBL1996931	P08069	11.8
-CHEMBL1996931	P08581	11.6
-CHEMBL1996931	P08922	11.8
-CHEMBL1996931	P11309	11.1
-CHEMBL1996931	P11362	11.4
-CHEMBL1996931	P12931	11.8
-CHEMBL1996931	P15735	11.4
-CHEMBL1996931	P17612	12.4
-CHEMBL1996931	P22607	11.8
-CHEMBL1996931	P23443	11.9
-CHEMBL1996931	P24941	11.2
-CHEMBL1996931	P27448	11.3
-CHEMBL1996931	P28482	11.2
-CHEMBL1996931	P29317	11.6
-CHEMBL1996931	P29597	11.8
-CHEMBL1996931	P30530	11.8
-CHEMBL1996931	P31749	11.2
-CHEMBL1996931	P31751	11.2
-CHEMBL1996931	P35968	11.2
-CHEMBL1996931	P36888	11.7
-CHEMBL1996931	P41743	11.4
-CHEMBL1996931	P43405	11.9
-CHEMBL1996931	P45983	11.6
-CHEMBL1996931	P45984	11.5
-CHEMBL1996931	P48729	11.3
-CHEMBL1996931	P48730	11.2
-CHEMBL1996931	P49137	11.2
-CHEMBL1996931	P49760	11.2
-CHEMBL1996931	P49841	11.3
-CHEMBL1996931	P51617	11.2
-CHEMBL1996931	P51812	11.2
-CHEMBL1996931	P51955	11.1
-CHEMBL1996931	P52333	11.9
-CHEMBL1996931	P53350	11.2
-CHEMBL1996931	P53667	11.6
-CHEMBL1996931	P53778	11.3
-CHEMBL1996931	P68400	11.3
-CHEMBL1996931	P78368	11.2
-CHEMBL1996931	Q00535	11.1
-CHEMBL1996931	Q05397	11.9
-CHEMBL1996931	Q08881	11.9
-CHEMBL1996931	Q13131	11.9
-CHEMBL1996931	Q13153	11.1
-CHEMBL1996931	Q13188	11.2
-CHEMBL1996931	Q13464	11.8
-CHEMBL1996931	Q13554	11.2
-CHEMBL1996931	Q13555	11.3
-CHEMBL1996931	Q13557	11.3
-CHEMBL1996931	Q13627	11.3
-CHEMBL1996931	Q13882	11.7
-CHEMBL1996931	Q13976	12.8
-CHEMBL1996931	Q14012	11.4
-CHEMBL1996931	Q14289	11.9
-CHEMBL1996931	Q14680	11.9
-CHEMBL1996931	Q15303	11.5
-CHEMBL1996931	Q16288	12
-CHEMBL1996931	Q16513	11.2
-CHEMBL1996931	Q16620	11.4
-CHEMBL1996931	Q16644	11.1
-CHEMBL1996931	Q7KZI7	11.2
-CHEMBL1996931	Q96GD4	11.9
-CHEMBL1996931	Q96KB5	11.1
-CHEMBL1996931	Q96SB4	11.2
-CHEMBL1996931	Q9H2G2	11.1
-CHEMBL1996931	Q9H2X6	11.6
-CHEMBL1996931	Q9H4B4	11.2
-CHEMBL1996931	Q9HAZ1	12
-CHEMBL1996931	Q9HBH9	11.1
-CHEMBL1996931	Q9HCP0	12.3
-CHEMBL1996931	Q9NWZ3	11.1
-CHEMBL1996931	Q9NYL2	11.2
-CHEMBL1996931	Q9P1W9	11.9
-CHEMBL1996931	Q9UM73	12
-CHEMBL1996931	Q9Y6M4	11.3
-CHEMBL1996979	O00311	12
-CHEMBL1996979	O00444	11.5
-CHEMBL1996979	O14757	11.2
-CHEMBL1996979	O14965	11.9
-CHEMBL1996979	O15075	11.1
-CHEMBL1996979	O15264	11.2
-CHEMBL1996979	O15530	11.5
-CHEMBL1996979	O43293	12
-CHEMBL1996979	O43781	11.6
-CHEMBL1996979	O60674	11.9
-CHEMBL1996979	O75116	11.4
-CHEMBL1996979	O75582	11.8
-CHEMBL1996979	O95819	13.4
-CHEMBL1996979	O96013	11.4
-CHEMBL1996979	O96017	11.9
-CHEMBL1996979	P00519	14.1
-CHEMBL1996979	P00533	12.7
-CHEMBL1996979	P04626	11.9
-CHEMBL1996979	P04629	12.4
-CHEMBL1996979	P06213	11.4
-CHEMBL1996979	P06239	14
-CHEMBL1996979	P06241	14.6003
-CHEMBL1996979	P06493	11.5
-CHEMBL1996979	P07332	12
-CHEMBL1996979	P07333	12.6
-CHEMBL1996979	P07948	13.6
-CHEMBL1996979	P07949	12
-CHEMBL1996979	P08069	11.8
-CHEMBL1996979	P08581	11.6
-CHEMBL1996979	P08922	11.9
-CHEMBL1996979	P10721	12.3
-CHEMBL1996979	P11309	11.4
-CHEMBL1996979	P11362	11.5
-CHEMBL1996979	P12931	13.9
-CHEMBL1996979	P15735	11.4
-CHEMBL1996979	P17612	11.2
-CHEMBL1996979	P17948	12.5
-CHEMBL1996979	P22607	11.8
-CHEMBL1996979	P23443	11.3
-CHEMBL1996979	P24941	11.5
-CHEMBL1996979	P27448	12.2
-CHEMBL1996979	P28482	11.2
-CHEMBL1996979	P29317	11.6
-CHEMBL1996979	P29597	11.8
-CHEMBL1996979	P30530	12.7
-CHEMBL1996979	P31749	11.2
-CHEMBL1996979	P31751	11.2
-CHEMBL1996979	P35968	11.7
-CHEMBL1996979	P36888	13.3
-CHEMBL1996979	P41743	11.4
-CHEMBL1996979	P43405	12.2
-CHEMBL1996979	P45983	11.6
-CHEMBL1996979	P45984	12.3
-CHEMBL1996979	P48729	11.5
-CHEMBL1996979	P48730	11.3
-CHEMBL1996979	P49137	11.2
-CHEMBL1996979	P49760	11.9
-CHEMBL1996979	P49841	12.4
-CHEMBL1996979	P51617	11.8
-CHEMBL1996979	P51812	11.9
-CHEMBL1996979	P51955	11.3
-CHEMBL1996979	P52333	11.9
-CHEMBL1996979	P53350	11.8
-CHEMBL1996979	P53667	11.3
-CHEMBL1996979	P53778	11.3
-CHEMBL1996979	P68400	12
-CHEMBL1996979	P78368	11.4
-CHEMBL1996979	Q00535	11.2
-CHEMBL1996979	Q05397	11.9
-CHEMBL1996979	Q06187	13
-CHEMBL1996979	Q08881	11.9
-CHEMBL1996979	Q13131	12
-CHEMBL1996979	Q13153	11.1
-CHEMBL1996979	Q13188	11.3
-CHEMBL1996979	Q13464	12.2
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-CHEMBL1996979	Q13555	12.4
-CHEMBL1996979	Q13557	12.3
-CHEMBL1996979	Q13627	11.4
-CHEMBL1996979	Q13882	13.2
-CHEMBL1996979	Q13976	11.8
-CHEMBL1996979	Q14012	11.4
-CHEMBL1996979	Q14289	11.9
-CHEMBL1996979	Q14680	12.3
-CHEMBL1996979	Q15303	11.5
-CHEMBL1996979	Q16288	13.6
-CHEMBL1996979	Q16513	12.3
-CHEMBL1996979	Q16620	11.7
-CHEMBL1996979	Q16644	11.5
-CHEMBL1996979	Q7KZI7	12.4
-CHEMBL1996979	Q96GD4	11.8
-CHEMBL1996979	Q96KB5	11.1
-CHEMBL1996979	Q96SB4	11.7
-CHEMBL1996979	Q9H2G2	12.2
-CHEMBL1996979	Q9H2X6	11.9
-CHEMBL1996979	Q9H4B4	12.3
-CHEMBL1996979	Q9HAZ1	12.5
-CHEMBL1996979	Q9HBH9	12.2
-CHEMBL1996979	Q9HCP0	11.4
-CHEMBL1996979	Q9NWZ3	12
-CHEMBL1996979	Q9NYL2	12.5
-CHEMBL1996979	Q9P1W9	11.9
-CHEMBL1996979	Q9UM73	12.1
-CHEMBL1996979	Q9Y6M4	11.3
-CHEMBL1996980	O00311	15.6003
-CHEMBL1996980	O43293	13.6
-CHEMBL1996980	O75116	14.2002
-CHEMBL1996980	O95819	14.3
-CHEMBL1996980	O96013	13.5
-CHEMBL1996980	P11309	13.6
-CHEMBL1996980	P17612	14
-CHEMBL1996980	P24941	13.8001
-CHEMBL1996980	P36888	14.5001
-CHEMBL1996980	P43405	11.9
-CHEMBL1996980	P48729	13.5
-CHEMBL1996980	P49336	14.9013
-CHEMBL1996980	P49760	14.6003
-CHEMBL1996980	P49841	13
-CHEMBL1996980	P50613	13.5
-CHEMBL1996980	P50750	14.6003
-CHEMBL1996980	P52333	13.3
-CHEMBL1996980	Q00535	14.3
-CHEMBL1996980	Q13188	12.9
-CHEMBL1996980	Q13464	14.5001
-CHEMBL1996980	Q13557	12.5
-CHEMBL1996980	Q13627	14.6003
-CHEMBL1996980	Q16513	13.9
-CHEMBL1996980	Q9H2X6	14.1
-CHEMBL1996980	Q9HAZ1	14.9996
-CHEMBL1997023	O00311	13.5
-CHEMBL1997023	O00444	12.8
-CHEMBL1997023	O14757	11.2
-CHEMBL1997023	O14920	11.6
-CHEMBL1997023	O14965	12
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-CHEMBL1997023	O15111	11.5
-CHEMBL1997023	O15264	11.2
-CHEMBL1997023	O15530	11.5
-CHEMBL1997023	O43293	12.8
-CHEMBL1997023	O43781	11.3
-CHEMBL1997023	O60674	11.9
-CHEMBL1997023	O75116	11.4
-CHEMBL1997023	O75582	11.8
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-CHEMBL1997023	P06213	11.4
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-CHEMBL1997023	P06493	11.2
-CHEMBL1997023	P07332	11.8
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-CHEMBL1997023	P07948	11.9
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-CHEMBL1997023	P08069	12.1
-CHEMBL1997023	P08581	11.6
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-CHEMBL1997023	P10721	12
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-CHEMBL1997023	P11362	11.4
-CHEMBL1997023	P12931	11.4
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-CHEMBL1997023	P17612	11.3
-CHEMBL1997023	P17948	12.5
-CHEMBL1997023	P22607	11.8
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-CHEMBL1997023	P29317	11.6
-CHEMBL1997023	P29597	11.8
-CHEMBL1997023	P30530	12.1
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-CHEMBL1997023	P43405	11.9
-CHEMBL1997023	P45983	11.6
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-CHEMBL1997023	P48730	11.5
-CHEMBL1997023	P49137	11.2
-CHEMBL1997023	P49760	11.2
-CHEMBL1997023	P49841	12.5
-CHEMBL1997023	P51617	11.2
-CHEMBL1997023	P51812	11.6
-CHEMBL1997023	P51955	11.1
-CHEMBL1997023	P52333	11.9
-CHEMBL1997023	P53350	11.2
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-CHEMBL1997023	P53778	11.3
-CHEMBL1997023	P68400	12.4
-CHEMBL1997023	P78368	11.2
-CHEMBL1997023	Q00535	11.1
-CHEMBL1997023	Q05397	11.9
-CHEMBL1997023	Q06187	12
-CHEMBL1997023	Q08881	11.9
-CHEMBL1997023	Q13131	11.5
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-CHEMBL1997023	Q13188	11.2
-CHEMBL1997023	Q13464	11.1
-CHEMBL1997023	Q13554	11.2
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-CHEMBL1997023	Q13627	11.3
-CHEMBL1997023	Q13882	11.7
-CHEMBL1997023	Q13976	11.8
-CHEMBL1997023	Q14012	11.3
-CHEMBL1997023	Q14289	11.9
-CHEMBL1997023	Q14680	11.9
-CHEMBL1997023	Q15303	11.5
-CHEMBL1997023	Q16288	12
-CHEMBL1997023	Q16513	12.7
-CHEMBL1997023	Q16620	11.4
-CHEMBL1997023	Q16644	11.1
-CHEMBL1997023	Q7KZI7	11.2
-CHEMBL1997023	Q96GD4	12.4
-CHEMBL1997023	Q96KB5	11.1
-CHEMBL1997023	Q96SB4	11.2
-CHEMBL1997023	Q9H2G2	12.1
-CHEMBL1997023	Q9H2X6	11.6
-CHEMBL1997023	Q9H4B4	11.2
-CHEMBL1997023	Q9HAZ1	11.7
-CHEMBL1997023	Q9HBH9	11.1
-CHEMBL1997023	Q9HCP0	11.3
-CHEMBL1997023	Q9NWZ3	11.1
-CHEMBL1997023	Q9NYL2	11.2
-CHEMBL1997023	Q9P1W9	11.9
-CHEMBL1997023	Q9UM73	12
-CHEMBL1997023	Q9Y6M4	11.3
-CHEMBL1997129	O00311	13.1
-CHEMBL1997129	O00444	13.6
-CHEMBL1997129	O14757	12.4
-CHEMBL1997129	O14920	12.9
-CHEMBL1997129	O14965	12.6
-CHEMBL1997129	O15075	11.1
-CHEMBL1997129	O15111	13
-CHEMBL1997129	O15264	13
-CHEMBL1997129	O15530	13.2
-CHEMBL1997129	O43293	13.8001
-CHEMBL1997129	O43781	14.2002
-CHEMBL1997129	O60674	12.3
-CHEMBL1997129	O75116	12.5
-CHEMBL1997129	O75582	11.8
-CHEMBL1997129	O96013	11.4
-CHEMBL1997129	O96017	13.9
-CHEMBL1997129	P00519	12.4
-CHEMBL1997129	P00533	12.5
-CHEMBL1997129	P04626	11.9
-CHEMBL1997129	P04629	11.7
-CHEMBL1997129	P06213	11.4
-CHEMBL1997129	P06239	12.7
-CHEMBL1997129	P06241	12.2
-CHEMBL1997129	P06493	12.7
-CHEMBL1997129	P07333	12.3
-CHEMBL1997129	P07948	11.9
-CHEMBL1997129	P07949	12
-CHEMBL1997129	P08069	12
-CHEMBL1997129	P08581	14
-CHEMBL1997129	P10721	12
-CHEMBL1997129	P11309	12.7
-CHEMBL1997129	P11362	11.8
-CHEMBL1997129	P12931	11.6
-CHEMBL1997129	P15735	12.9
-CHEMBL1997129	P17612	11.2
-CHEMBL1997129	P17948	12.8
-CHEMBL1997129	P22607	11.8
-CHEMBL1997129	P23443	12.2
-CHEMBL1997129	P24941	11.9
-CHEMBL1997129	P27448	13.4
-CHEMBL1997129	P28482	12.4
-CHEMBL1997129	P29317	11.2
-CHEMBL1997129	P29597	12
-CHEMBL1997129	P30530	13.4
-CHEMBL1997129	P31749	11.8
-CHEMBL1997129	P31751	11.2
-CHEMBL1997129	P35968	12.6
-CHEMBL1997129	P36888	12.2
-CHEMBL1997129	P45983	13.3
-CHEMBL1997129	P45984	13.2
-CHEMBL1997129	P48729	13.4
-CHEMBL1997129	P48730	13.6
-CHEMBL1997129	P49137	12
-CHEMBL1997129	P49760	13.7
-CHEMBL1997129	P49841	11.6
-CHEMBL1997129	P51812	11.7
-CHEMBL1997129	P51955	12.3
-CHEMBL1997129	P52333	12.4
-CHEMBL1997129	P53350	12.4
-CHEMBL1997129	P53667	12
-CHEMBL1997129	P53778	12.7
-CHEMBL1997129	P68400	12.5
-CHEMBL1997129	P78368	14.5001
-CHEMBL1997129	Q00535	12
-CHEMBL1997129	Q05397	11.9
-CHEMBL1997129	Q08881	11.9
-CHEMBL1997129	Q13131	13.6
-CHEMBL1997129	Q13153	11.1
-CHEMBL1997129	Q13188	11.9
-CHEMBL1997129	Q13464	12.7
-CHEMBL1997129	Q13882	11.7
-CHEMBL1997129	Q13976	11.8
-CHEMBL1997129	Q14012	11.3
-CHEMBL1997129	Q14289	12.3
-CHEMBL1997129	Q14680	12.5
-CHEMBL1997129	Q15303	11.5
-CHEMBL1997129	Q16513	13.5
-CHEMBL1997129	Q16620	11.4
-CHEMBL1997129	Q16644	12
-CHEMBL1997129	Q7KZI7	13.2
-CHEMBL1997129	Q96GD4	13.9
-CHEMBL1997129	Q96KB5	11.1
-CHEMBL1997129	Q96SB4	12.6
-CHEMBL1997129	Q9H2G2	12.4
-CHEMBL1997129	Q9H2X6	12.7
-CHEMBL1997129	Q9H4B4	12.1
-CHEMBL1997129	Q9HAZ1	14.3
-CHEMBL1997129	Q9HBH9	13.9
-CHEMBL1997129	Q9NWZ3	12.4
-CHEMBL1997129	Q9NYL2	12.9
-CHEMBL1997129	Q9P1W9	12
-CHEMBL1997129	Q9UM73	12
-CHEMBL1997340	O00311	12
-CHEMBL1997340	O00444	11.5
-CHEMBL1997340	O14757	11.2
-CHEMBL1997340	O14965	11.9
-CHEMBL1997340	O15075	11.1
-CHEMBL1997340	O15264	11.2
-CHEMBL1997340	O15530	11.5
-CHEMBL1997340	O43293	12
-CHEMBL1997340	O43781	11.4
-CHEMBL1997340	O60674	11.9
-CHEMBL1997340	O75116	11.7
-CHEMBL1997340	O95819	11.1
-CHEMBL1997340	O96013	11.4
-CHEMBL1997340	O96017	11.9
-CHEMBL1997340	P00519	12.3
-CHEMBL1997340	P00533	11.8
-CHEMBL1997340	P04626	11.9
-CHEMBL1997340	P04629	11.7
-CHEMBL1997340	P06213	11.4
-CHEMBL1997340	P06239	11.7
-CHEMBL1997340	P06241	12.2
-CHEMBL1997340	P06493	11.2
-CHEMBL1997340	P07332	11.8
-CHEMBL1997340	P07333	11.7
-CHEMBL1997340	P07948	11.9
-CHEMBL1997340	P07949	12
-CHEMBL1997340	P08069	11.8
-CHEMBL1997340	P08581	11.6
-CHEMBL1997340	P08922	11.8
-CHEMBL1997340	P10721	12
-CHEMBL1997340	P11309	11.1
-CHEMBL1997340	P11362	11.4
-CHEMBL1997340	P12931	11.8
-CHEMBL1997340	P15735	11.4
-CHEMBL1997340	P17612	11.2
-CHEMBL1997340	P17948	12.5
-CHEMBL1997340	P22607	11.8
-CHEMBL1997340	P23443	11.4
-CHEMBL1997340	P24941	11.2
-CHEMBL1997340	P27448	11.3
-CHEMBL1997340	P28482	11.2
-CHEMBL1997340	P29317	11.6
-CHEMBL1997340	P29597	11.8
-CHEMBL1997340	P30530	11.8
-CHEMBL1997340	P31749	11.2
-CHEMBL1997340	P31751	11.2
-CHEMBL1997340	P35968	11.2
-CHEMBL1997340	P36888	11.7
-CHEMBL1997340	P41743	11.4
-CHEMBL1997340	P43405	11.9
-CHEMBL1997340	P45983	11.6
-CHEMBL1997340	P45984	11.5
-CHEMBL1997340	P48729	11.3
-CHEMBL1997340	P48730	11.2
-CHEMBL1997340	P49137	11.2
-CHEMBL1997340	P49760	11.3
-CHEMBL1997340	P49841	11.3
-CHEMBL1997340	P51617	11.2
-CHEMBL1997340	P51812	11.2
-CHEMBL1997340	P51955	11.1
-CHEMBL1997340	P52333	11.9
-CHEMBL1997340	P53350	11.2
-CHEMBL1997340	P53667	11.1
-CHEMBL1997340	P53778	11.3
-CHEMBL1997340	P68400	11.3
-CHEMBL1997340	P78368	11.2
-CHEMBL1997340	Q00535	11.1
-CHEMBL1997340	Q05397	11.9
-CHEMBL1997340	Q06187	12
-CHEMBL1997340	Q08881	11.9
-CHEMBL1997340	Q13131	11.9
-CHEMBL1997340	Q13153	11.1
-CHEMBL1997340	Q13188	11.2
-CHEMBL1997340	Q13464	11.3
-CHEMBL1997340	Q13554	11.2
-CHEMBL1997340	Q13555	11.3
-CHEMBL1997340	Q13557	11.3
-CHEMBL1997340	Q13627	11.3
-CHEMBL1997340	Q13882	11.7
-CHEMBL1997340	Q13976	11.8
-CHEMBL1997340	Q14012	11.4
-CHEMBL1997340	Q14289	11.9
-CHEMBL1997340	Q14680	11.9
-CHEMBL1997340	Q15303	11.5
-CHEMBL1997340	Q16288	12
-CHEMBL1997340	Q16513	11.2
-CHEMBL1997340	Q16620	11.4
-CHEMBL1997340	Q16644	11.1
-CHEMBL1997340	Q7KZI7	11.2
-CHEMBL1997340	Q96GD4	11.3
-CHEMBL1997340	Q96KB5	11.1
-CHEMBL1997340	Q96SB4	11.2
-CHEMBL1997340	Q9H2G2	11.1
-CHEMBL1997340	Q9H2X6	11.6
-CHEMBL1997340	Q9H4B4	11.2
-CHEMBL1997340	Q9HAZ1	12.3
-CHEMBL1997340	Q9HBH9	11.2
-CHEMBL1997340	Q9HCP0	13.8001
-CHEMBL1997340	Q9NWZ3	11.1
-CHEMBL1997340	Q9NYL2	11.2
-CHEMBL1997340	Q9P1W9	11.9
-CHEMBL1997340	Q9UM73	12
-CHEMBL1997340	Q9Y6M4	11.3
-CHEMBL1997534	O00311	12
-CHEMBL1997534	O00444	11.5
-CHEMBL1997534	O14757	11.2
-CHEMBL1997534	O15075	11.1
-CHEMBL1997534	O15264	11.2
-CHEMBL1997534	O15530	11.5
-CHEMBL1997534	O43293	12
-CHEMBL1997534	O43781	11.3
-CHEMBL1997534	O95819	13.3
-CHEMBL1997534	O96013	11.4
-CHEMBL1997534	O96017	11.9
-CHEMBL1997534	P00519	12.3
-CHEMBL1997534	P00533	11.8
-CHEMBL1997534	P04626	11.9
-CHEMBL1997534	P04629	11.7
-CHEMBL1997534	P06213	11.4
-CHEMBL1997534	P06239	11.7
-CHEMBL1997534	P06241	12.2
-CHEMBL1997534	P06493	12.2
-CHEMBL1997534	P07332	11.8
-CHEMBL1997534	P07333	11.7
-CHEMBL1997534	P07948	11.9
-CHEMBL1997534	P07949	12
-CHEMBL1997534	P08069	11.8
-CHEMBL1997534	P08581	11.6
-CHEMBL1997534	P08922	11.8
-CHEMBL1997534	P10721	12
-CHEMBL1997534	P11309	11.6
-CHEMBL1997534	P11362	11.4
-CHEMBL1997534	P12931	11.8
-CHEMBL1997534	P15735	11.4
-CHEMBL1997534	P17612	12
-CHEMBL1997534	P17948	12.5
-CHEMBL1997534	P22607	11.8
-CHEMBL1997534	P23443	12.5
-CHEMBL1997534	P24941	13.4
-CHEMBL1997534	P27448	11.3
-CHEMBL1997534	P28482	12.4
-CHEMBL1997534	P29317	11.6
-CHEMBL1997534	P29597	11.8
-CHEMBL1997534	P31749	11.2
-CHEMBL1997534	P31751	11.2
-CHEMBL1997534	P35968	11.2
-CHEMBL1997534	P36888	11.7
-CHEMBL1997534	P41743	11.4
-CHEMBL1997534	P43405	11.9
-CHEMBL1997534	P45983	11.6
-CHEMBL1997534	P45984	11.5
-CHEMBL1997534	P48729	11.3
-CHEMBL1997534	P48730	11.2
-CHEMBL1997534	P49137	11.2
-CHEMBL1997534	P49760	11.6
-CHEMBL1997534	P49841	13.4
-CHEMBL1997534	P51617	11.2
-CHEMBL1997534	P51812	11.2
-CHEMBL1997534	P51955	11.1
-CHEMBL1997534	P52333	12
-CHEMBL1997534	P53350	11.2
-CHEMBL1997534	P53778	11.3
-CHEMBL1997534	P68400	11.3
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-CHEMBL1997534	Q00535	12.1
-CHEMBL1997534	Q06187	12
-CHEMBL1997534	Q08881	11.9
-CHEMBL1997534	Q13131	11.9
-CHEMBL1997534	Q13153	11.1
-CHEMBL1997534	Q13188	11.3
-CHEMBL1997534	Q13464	13.8001
-CHEMBL1997534	Q13554	11.6
-CHEMBL1997534	Q13555	11.4
-CHEMBL1997534	Q13557	11.4
-CHEMBL1997534	Q13627	11.3
-CHEMBL1997534	Q13976	12
-CHEMBL1997534	Q14012	11.3
-CHEMBL1997534	Q14680	11.9
-CHEMBL1997534	Q15303	11.5
-CHEMBL1997534	Q16288	12
-CHEMBL1997534	Q16513	13.9
-CHEMBL1997534	Q16620	11.4
-CHEMBL1997534	Q16644	11.1
-CHEMBL1997534	Q96GD4	12.8
-CHEMBL1997534	Q96KB5	11.1
-CHEMBL1997534	Q96SB4	11.2
-CHEMBL1997534	Q9H2G2	12.3
-CHEMBL1997534	Q9H2X6	11.6
-CHEMBL1997534	Q9H4B4	11.2
-CHEMBL1997534	Q9HAZ1	13.6
-CHEMBL1997534	Q9HBH9	11.1
-CHEMBL1997534	Q9HCP0	11.3
-CHEMBL1997534	Q9NWZ3	11.1
-CHEMBL1997534	Q9NYL2	11.2
-CHEMBL1997534	Q9P1W9	12.4
-CHEMBL1997534	Q9UM73	12
-CHEMBL1997534	Q9Y6M4	11.3
-CHEMBL1997597	O00311	12
-CHEMBL1997597	O00444	11.8
-CHEMBL1997597	O14757	11.2
-CHEMBL1997597	O14965	11.9
-CHEMBL1997597	O15075	11.1
-CHEMBL1997597	O15264	11.2
-CHEMBL1997597	O15530	11.5
-CHEMBL1997597	O43293	12.4
-CHEMBL1997597	O43781	12
-CHEMBL1997597	O60674	13.4
-CHEMBL1997597	O75116	11.8
-CHEMBL1997597	O95819	11.2
-CHEMBL1997597	O96013	11.4
-CHEMBL1997597	O96017	11.9
-CHEMBL1997597	P00519	12.3
-CHEMBL1997597	P00533	11.8
-CHEMBL1997597	P04626	11.9
-CHEMBL1997597	P04629	11.7
-CHEMBL1997597	P06213	11.4
-CHEMBL1997597	P06239	11.7
-CHEMBL1997597	P06241	12.2
-CHEMBL1997597	P06493	11.5
-CHEMBL1997597	P07332	11.8
-CHEMBL1997597	P07333	11.7
-CHEMBL1997597	P07948	11.9
-CHEMBL1997597	P07949	12
-CHEMBL1997597	P08069	11.8
-CHEMBL1997597	P08581	11.6
-CHEMBL1997597	P08922	11.8
-CHEMBL1997597	P10721	12
-CHEMBL1997597	P11309	11.1
-CHEMBL1997597	P11362	11.4
-CHEMBL1997597	P12931	11.8
-CHEMBL1997597	P15735	11.4
-CHEMBL1997597	P17612	11.2
-CHEMBL1997597	P22607	11.8
-CHEMBL1997597	P23443	11.6
-CHEMBL1997597	P24941	11.5
-CHEMBL1997597	P27448	11.5
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-CHEMBL1997597	P29317	11.6
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-CHEMBL1997597	P31749	11.2
-CHEMBL1997597	P31751	11.2
-CHEMBL1997597	P35968	11.2
-CHEMBL1997597	P36888	11.7
-CHEMBL1997597	P41743	11.4
-CHEMBL1997597	P43405	11.9
-CHEMBL1997597	P45983	11.6
-CHEMBL1997597	P45984	11.5
-CHEMBL1997597	P48729	11.3
-CHEMBL1997597	P48730	11.2
-CHEMBL1997597	P49137	11.2
-CHEMBL1997597	P49760	11.6
-CHEMBL1997597	P49841	11.3
-CHEMBL1997597	P51617	11.2
-CHEMBL1997597	P51812	11.2
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-CHEMBL1997597	P52333	12.9
-CHEMBL1997597	P53350	11.2
-CHEMBL1997597	P53667	11.3
-CHEMBL1997597	P53778	11.3
-CHEMBL1997597	P68400	11.3
-CHEMBL1997597	P78368	11.2
-CHEMBL1997597	Q00535	11.3
-CHEMBL1997597	Q05397	11.9
-CHEMBL1997597	Q06187	12
-CHEMBL1997597	Q08881	11.9
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-CHEMBL1997597	Q13627	12.1
-CHEMBL1997597	Q13882	11.7
-CHEMBL1997597	Q13976	11.8
-CHEMBL1997597	Q14012	11.4
-CHEMBL1997597	Q14289	11.9
-CHEMBL1997597	Q14680	11.9
-CHEMBL1997597	Q15303	11.5
-CHEMBL1997597	Q16288	12
-CHEMBL1997597	Q16513	12
-CHEMBL1997597	Q16620	11.4
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-CHEMBL1997597	Q7KZI7	11.4
-CHEMBL1997597	Q96GD4	11.8
-CHEMBL1997597	Q96KB5	11.1
-CHEMBL1997597	Q96SB4	11.2
-CHEMBL1997597	Q9H2G2	11.1
-CHEMBL1997597	Q9H2X6	11.6
-CHEMBL1997597	Q9H4B4	11.2
-CHEMBL1997597	Q9HAZ1	12.5
-CHEMBL1997597	Q9HBH9	11.5
-CHEMBL1997597	Q9HCP0	11.3
-CHEMBL1997597	Q9NWZ3	11.1
-CHEMBL1997597	Q9NYL2	11.2
-CHEMBL1997597	Q9P1W9	11.9
-CHEMBL1997597	Q9UM73	12
-CHEMBL1997597	Q9Y6M4	11.3
-CHEMBL1997617	O00311	12
-CHEMBL1997617	O00444	11.6
-CHEMBL1997617	O14757	11.2
-CHEMBL1997617	O14920	11.6
-CHEMBL1997617	O14965	12
-CHEMBL1997617	O15075	11.5
-CHEMBL1997617	O15111	11.5
-CHEMBL1997617	O15264	11.2
-CHEMBL1997617	O15530	11.8
-CHEMBL1997617	O43293	12
-CHEMBL1997617	O43781	11.3
-CHEMBL1997617	O60674	11.9
-CHEMBL1997617	O75116	11.2
-CHEMBL1997617	O75582	11.8
-CHEMBL1997617	O95819	12.7
-CHEMBL1997617	O96013	12.8
-CHEMBL1997617	O96017	13.3
-CHEMBL1997617	P00519	14.5001
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-CHEMBL1997617	P04626	14
-CHEMBL1997617	P04629	12
-CHEMBL1997617	P06213	12.7
-CHEMBL1997617	P06493	11.2
-CHEMBL1997617	P07332	11.8
-CHEMBL1997617	P07333	13.9
-CHEMBL1997617	P07949	14.2002
-CHEMBL1997617	P08069	12
-CHEMBL1997617	P08581	11.6
-CHEMBL1997617	P08922	12.1
-CHEMBL1997617	P10721	13.9
-CHEMBL1997617	P11309	11.3
-CHEMBL1997617	P11362	14.1
-CHEMBL1997617	P15735	11.5
-CHEMBL1997617	P17612	11.2
-CHEMBL1997617	P17948	13.6
-CHEMBL1997617	P22607	13.7
-CHEMBL1997617	P23443	12.2
-CHEMBL1997617	P24941	11.2
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-CHEMBL1997617	P29597	11.8
-CHEMBL1997617	P30530	13
-CHEMBL1997617	P31749	11.2
-CHEMBL1997617	P31751	11.6
-CHEMBL1997617	P35968	13.6
-CHEMBL1997617	P36888	14.9013
-CHEMBL1997617	P43405	11.9
-CHEMBL1997617	P45983	11.6
-CHEMBL1997617	P45984	11.5
-CHEMBL1997617	P48729	11.9
-CHEMBL1997617	P48730	13.7
-CHEMBL1997617	P49137	11.2
-CHEMBL1997617	P49760	11.3
-CHEMBL1997617	P49841	11.3
-CHEMBL1997617	P51617	11.3
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-CHEMBL1997617	P51955	11.9
-CHEMBL1997617	P52333	11.9
-CHEMBL1997617	P53350	11.2
-CHEMBL1997617	P53667	12.4
-CHEMBL1997617	P53778	11.6
-CHEMBL1997617	P68400	11.3
-CHEMBL1997617	P78368	11.2
-CHEMBL1997617	Q00535	11.1
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-CHEMBL1997617	Q06187	15.2002
-CHEMBL1997617	Q08881	13.7
-CHEMBL1997617	Q13131	11.4
-CHEMBL1997617	Q13153	12.6
-CHEMBL1997617	Q13188	12.7
-CHEMBL1997617	Q13464	11.3
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-CHEMBL1997617	Q13555	11.5
-CHEMBL1997617	Q13557	11.7
-CHEMBL1997617	Q13627	11.3
-CHEMBL1997617	Q13882	14.6003
-CHEMBL1997617	Q13976	11.8
-CHEMBL1997617	Q14012	11.6
-CHEMBL1997617	Q14289	11.9
-CHEMBL1997617	Q14680	12.5
-CHEMBL1997617	Q15303	14.2002
-CHEMBL1997617	Q16288	12.6
-CHEMBL1997617	Q16513	11.2
-CHEMBL1997617	Q16620	11.8
-CHEMBL1997617	Q16644	11.1
-CHEMBL1997617	Q7KZI7	12.7
-CHEMBL1997617	Q96GD4	12.5
-CHEMBL1997617	Q96KB5	11.1
-CHEMBL1997617	Q96SB4	11.2
-CHEMBL1997617	Q9H2G2	11.5
-CHEMBL1997617	Q9H2X6	11.6
-CHEMBL1997617	Q9H4B4	11.2
-CHEMBL1997617	Q9HAZ1	11.3
-CHEMBL1997617	Q9HBH9	11.7
-CHEMBL1997617	Q9HCP0	11.3
-CHEMBL1997617	Q9NWZ3	12.3
-CHEMBL1997617	Q9NYL2	11.9
-CHEMBL1997617	Q9P1W9	11.9
-CHEMBL1997617	Q9UM73	12.8
-CHEMBL1997617	Q9Y6M4	11.3
-CHEMBL1997764	O00311	12
-CHEMBL1997764	O00444	11.5
-CHEMBL1997764	O14757	11.2
-CHEMBL1997764	O14965	11.9
-CHEMBL1997764	O15075	11.1
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-CHEMBL1997764	O15530	11.5
-CHEMBL1997764	O43293	12
-CHEMBL1997764	O43781	11.7
-CHEMBL1997764	O60674	11.9
-CHEMBL1997764	O75116	12.3
-CHEMBL1997764	O75582	11.8
-CHEMBL1997764	O95819	12.8
-CHEMBL1997764	O96013	11.4
-CHEMBL1997764	O96017	11.9
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-CHEMBL1997764	P04629	11.9
-CHEMBL1997764	P06213	11.4
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-CHEMBL1998159	O14965	11.9
-CHEMBL1998159	O15075	12.2
-CHEMBL1998159	O15264	11.9
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-CHEMBL1998159	O43293	14.5001
-CHEMBL1998159	O60674	11.9
-CHEMBL1998159	O75116	13.8001
-CHEMBL1998159	O75582	13.2
-CHEMBL1998159	O96013	12.5
-CHEMBL1998159	O96017	13.2
-CHEMBL1998159	P00519	12.3
-CHEMBL1998159	P00533	11.8
-CHEMBL1998159	P04626	11.9
-CHEMBL1998159	P04629	11.7
-CHEMBL1998159	P06213	11.4
-CHEMBL1998159	P06239	11.7
-CHEMBL1998159	P06241	12.2
-CHEMBL1998159	P06493	13.6
-CHEMBL1998159	P07333	11.7
-CHEMBL1998159	P07948	11.9
-CHEMBL1998159	P07949	12
-CHEMBL1998159	P08069	11.8
-CHEMBL1998159	P08581	11.6
-CHEMBL1998159	P08922	12.5
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-CHEMBL1998159	P11362	11.4
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-CHEMBL1998159	P22607	11.8
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-CHEMBL1998159	P24941	14.1
-CHEMBL1998159	P27448	13.3
-CHEMBL1998159	P28482	12.3
-CHEMBL1998159	P29317	11.6
-CHEMBL1998159	P29597	11.8
-CHEMBL1998159	P30530	11.8
-CHEMBL1998159	P31751	14.3
-CHEMBL1998159	P35968	11.2
-CHEMBL1998159	P36888	11.9
-CHEMBL1998159	P41743	12.7
-CHEMBL1998159	P43405	11.9
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-CHEMBL1998159	Q13555	14.1
-CHEMBL1998159	Q13557	14.4002
-CHEMBL1998159	Q13976	13.9
-CHEMBL1998159	Q14012	12.4
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-CHEMBL1998159	Q14680	13.9
-CHEMBL1998159	Q15303	11.5
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-CHEMBL1998159	Q9Y6M4	13.2
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-CHEMBL1998193	P07332	11.8
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-CHEMBL1998193	P07949	12
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-CHEMBL1998193	P10721	12
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-CHEMBL1998193	P12931	11.8
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-CHEMBL1998193	P17612	11.2
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-CHEMBL1998193	P49137	11.2
-CHEMBL1998193	P49760	11.2
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-CHEMBL1998193	P53350	11.2
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-CHEMBL1998193	Q13627	11.3
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-CHEMBL1998585	P36888	14.799
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-CHEMBL1998585	P45983	11.6
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-CHEMBL1998585	P53778	12.5
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-CHEMBL1998585	Q13188	12.2
-CHEMBL1998585	Q13464	12.8
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-CHEMBL1998585	Q13555	12
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-CHEMBL1998585	Q13976	11.8
-CHEMBL1998585	Q14012	11.7
-CHEMBL1998585	Q14289	13
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-CHEMBL1998585	Q15303	11.5
-CHEMBL1998585	Q16288	14.7003
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-CHEMBL1998585	Q7KZI7	12.5
-CHEMBL1998585	Q96KB5	11.1
-CHEMBL1998585	Q96SB4	12.1
-CHEMBL1998585	Q9H2G2	13.8001
-CHEMBL1998585	Q9H2X6	12.5
-CHEMBL1998585	Q9H4B4	13.3
-CHEMBL1998585	Q9HAZ1	12
-CHEMBL1998585	Q9HBH9	12.5
-CHEMBL1998585	Q9HCP0	11.6
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-CHEMBL1998585	Q9UM73	14
-CHEMBL1998585	Q9Y6M4	11.3
-CHEMBL1998611	O00311	12.6
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-CHEMBL1998611	O15530	11.5
-CHEMBL1998611	O43293	12
-CHEMBL1998611	O43781	11.4
-CHEMBL1998611	O60674	11.9
-CHEMBL1998611	O75116	12.7
-CHEMBL1998611	O75582	12.4
-CHEMBL1998611	O95819	12.6
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-CHEMBL1998611	O96017	11.9
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-CHEMBL1999590	O43293	12
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-CHEMBL1999590	P00519	12.4
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-CHEMBL1999714	Q14680	11.9
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-CHEMBL1999714	Q96GD4	11.3
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-CHEMBL1999714	Q96SB4	11.2
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-CHEMBL1999714	Q9H2X6	11.6
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-CHEMBL1999718	P49760	11.2
-CHEMBL1999718	P49841	14.5001
-CHEMBL1999718	P51617	11.2
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-CHEMBL1999718	P52333	11.9
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-CHEMBL1999718	P68400	11.3
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-CHEMBL1999718	Q96GD4	11.3
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-CHEMBL1999718	Q9HCP0	11.3
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-CHEMBL1999811	P08069	14.4002
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-CHEMBL1999811	Q96KB5	11.2
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-CHEMBL1999811	Q9HAZ1	14
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-CHEMBL1999811	Q9HCP0	11.3
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-CHEMBL1999811	Q9UM73	12
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-CHEMBL1999931	O00311	15.4002
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-CHEMBL1999931	O15075	11.5
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-CHEMBL1999931	P68400	14.6003
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-CHEMBL1999931	Q13627	14.3
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-CHEMBL1999931	Q7KZI7	13.3
-CHEMBL1999931	Q96GD4	13.1
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-CHEMBL1999931	Q96SB4	11.6
-CHEMBL1999931	Q9H2G2	11.8
-CHEMBL1999931	Q9H2X6	14.2002
-CHEMBL1999931	Q9H4B4	11.3
-CHEMBL1999931	Q9HBH9	11.9
-CHEMBL1999931	Q9HCP0	13.9
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-CHEMBL1999931	Q9NYL2	12.2
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-CHEMBL2000029	O00311	14.6003
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-CHEMBL2000029	P17948	11.5
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-CHEMBL2000029	P35968	11.7
-CHEMBL2000029	P36507	11.5
-CHEMBL2000029	P36888	11.6
-CHEMBL2000029	P45983	12
-CHEMBL2000029	P45984	11.5
-CHEMBL2000029	P48729	11.5
-CHEMBL2000029	P49336	13.6
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-CHEMBL2000029	P50613	12.5
-CHEMBL2000029	P50750	14
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-CHEMBL2000029	P53667	11.6
-CHEMBL2000029	Q00535	14.2002
-CHEMBL2000029	Q02750	11.6
-CHEMBL2000029	Q04759	14
-CHEMBL2000029	Q04771	11.5
-CHEMBL2000029	Q04912	12.1
-CHEMBL2000029	Q05397	11.6
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-CHEMBL2000029	Q07912	11.5
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-CHEMBL2000029	Q13627	12.2
-CHEMBL2000029	Q16288	11.6
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-CHEMBL2000029	Q16620	11.5
-CHEMBL2000029	Q8IU85	11.8
-CHEMBL2000029	Q96GD4	11.9
-CHEMBL2000029	Q9HAZ1	13.7
-CHEMBL2000029	Q9UHD2	12.6
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-CHEMBL2000071	O14920	11.6
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-CHEMBL2000071	O15111	12.2
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-CHEMBL2000071	Q7KZI7	12.5
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-CHEMBL2000071	Q9H2G2	13.5
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-CHEMBL2000071	Q9H4B4	11.2
-CHEMBL2000071	Q9HAZ1	13.8001
-CHEMBL2000071	Q9HBH9	11.9
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-CHEMBL2000354	Q06187	12
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-CHEMBL2000354	Q13555	11.9
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-CHEMBL2000354	Q13976	11.8
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-CHEMBL2000354	Q9H4B4	11.2
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-CHEMBL2000393	Q7KZI7	13.2
-CHEMBL2000393	Q96GD4	13.7
-CHEMBL2000393	Q96KB5	12.2
-CHEMBL2000393	Q96SB4	11.3
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-CHEMBL2000393	Q9H2X6	11.6
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-CHEMBL2002165	Q14289	12.4
-CHEMBL2002165	Q14680	12
-CHEMBL2002165	Q15303	12.4
-CHEMBL2002165	Q16288	14.5001
-CHEMBL2002165	Q16513	11.7
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-CHEMBL2002165	Q16644	11.1
-CHEMBL2002165	Q7KZI7	12.5
-CHEMBL2002165	Q96KB5	11.1
-CHEMBL2002165	Q96SB4	11.3
-CHEMBL2002165	Q9H2G2	13.2
-CHEMBL2002165	Q9H2X6	11.6
-CHEMBL2002165	Q9H4B4	11.7
-CHEMBL2002165	Q9HAZ1	11.3
-CHEMBL2002165	Q9HBH9	12.1
-CHEMBL2002165	Q9HCP0	12
-CHEMBL2002165	Q9NWZ3	11.1
-CHEMBL2002165	Q9NYL2	11.4
-CHEMBL2002165	Q9P1W9	11.9
-CHEMBL2002165	Q9Y6M4	11.3
-CHEMBL2002346	O00311	14.6003
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-CHEMBL2002346	O14757	12.9
-CHEMBL2002346	O60674	13.3
-CHEMBL2002346	O75116	14.5001
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-CHEMBL2002346	P07949	12.6
-CHEMBL2002346	P08069	11.8
-CHEMBL2002346	P08581	11.8
-CHEMBL2002346	P10721	12.1
-CHEMBL2002346	P11309	13.1
-CHEMBL2002346	P11362	12.2
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-CHEMBL2002346	P17948	12.5
-CHEMBL2002346	P22607	11.8
-CHEMBL2002346	P24941	13.9
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-CHEMBL2002346	P49841	14.2002
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-CHEMBL2002346	Q9HAZ1	14.4002
-CHEMBL2002346	Q9NWZ3	12.3
-CHEMBL2002346	Q9P1W9	11.9
-CHEMBL2002346	Q9UM73	11.6
-CHEMBL2002446	O00311	12
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-CHEMBL2002446	O15111	11.5
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-CHEMBL2002446	O15530	11.5
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-CHEMBL2002446	Q13188	11.2
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-CHEMBL2002446	Q13554	11.7
-CHEMBL2002446	Q13555	11.6
-CHEMBL2002446	Q13557	12
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-CHEMBL2002446	Q13976	12.1
-CHEMBL2002446	Q14012	11.4
-CHEMBL2002446	Q14289	11.9
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-CHEMBL2002446	Q9HAZ1	11.6
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-CHEMBL2002446	Q9NYL2	11.2
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-CHEMBL2002479	O00311	12
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-CHEMBL2004892	Q7KZI7	11.7
-CHEMBL2004892	Q96GD4	12
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-CHEMBL2004892	Q9HAZ1	12.8
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-CHEMBL2004892	Q9P1W9	11.9
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-CHEMBL2004934	O00311	12
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-CHEMBL2007592	O00311	12
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-CHEMBL213207	P49841	13
-CHEMBL213207	Q9H2X6	13.9
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-CHEMBL213505	O14757	11.2
-CHEMBL213505	O14965	12.5
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-CHEMBL213505	O43781	11.4
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-CHEMBL213505	P36888	14.6003
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-CHEMBL213505	P43405	12.4
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-CHEMBL213505	P49137	11.2
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-CHEMBL213505	Q13153	11.5
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-CHEMBL213505	Q13627	11.6
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-CHEMBL213505	Q13976	11.8
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-CHEMBL213505	Q96SB4	11.9
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-CHEMBL2152252	O14757	11.5437
-CHEMBL2152252	O15530	11.5437
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-CHEMBL2152252	P06493	11.5437
-CHEMBL2152252	P08581	11.5437
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-CHEMBL2152252	P36888	11.5437
-CHEMBL2152252	Q96GD4	11.5437
-CHEMBL2152253	O00311	11.5437
-CHEMBL2152253	O14757	11.5437
-CHEMBL2152253	O15530	11.5437
-CHEMBL2152253	O60674	11.5437
-CHEMBL2152253	P00533	12.4872
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-CHEMBL226403	O15111	11.5
-CHEMBL226403	O15264	11.2
-CHEMBL226403	O15530	11.5
-CHEMBL226403	O43293	13.7
-CHEMBL226403	O43781	13.2
-CHEMBL226403	O60674	11.9
-CHEMBL226403	O75116	11.2
-CHEMBL226403	O75582	11.2913
-CHEMBL226403	O95819	12.9
-CHEMBL226403	O96013	11.4
-CHEMBL226403	O96017	12.9
-CHEMBL226403	P00519	12.3
-CHEMBL226403	P00533	11.8
-CHEMBL226403	P04626	11.9
-CHEMBL226403	P04629	11.7
-CHEMBL226403	P06213	11.4
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-CHEMBL226403	P06241	12.2
-CHEMBL226403	P06493	11.005
-CHEMBL226403	P07332	11.8
-CHEMBL226403	P07333	11.7
-CHEMBL226403	P07948	11.9
-CHEMBL226403	P07949	12
-CHEMBL226403	P08069	11.9
-CHEMBL226403	P08581	11.6
-CHEMBL226403	P08922	11.8
-CHEMBL226403	P10721	12
-CHEMBL226403	P11309	13.2
-CHEMBL226403	P11362	11.4
-CHEMBL226403	P12931	11.5
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-CHEMBL226403	P17612	11.2
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-CHEMBL226403	P22607	11.8
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-CHEMBL226403	P24941	11.2
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-CHEMBL226403	P28482	12.1188
-CHEMBL226403	P29317	11.4
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-CHEMBL226403	P30530	11.8
-CHEMBL226403	P31749	11.2
-CHEMBL226403	P31751	11.2
-CHEMBL226403	P35968	11.2
-CHEMBL226403	P36888	11.8
-CHEMBL226403	P41743	11.4
-CHEMBL226403	P43405	11.9
-CHEMBL226403	P45983	12.6
-CHEMBL226403	P45984	11.98
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-CHEMBL226403	P48730	12.8
-CHEMBL226403	P49137	14.2043
-CHEMBL226403	P49760	12
-CHEMBL226403	P49841	11.3
-CHEMBL226403	P51617	11.4
-CHEMBL226403	P51812	11.2
-CHEMBL226403	P51955	11.1
-CHEMBL226403	P52333	11.9
-CHEMBL226403	P53350	11.2
-CHEMBL226403	P53667	11.1
-CHEMBL226403	P53778	11.4
-CHEMBL226403	P68400	12.3
-CHEMBL226403	P78368	12.6
-CHEMBL226403	Q00535	11.1
-CHEMBL226403	Q05397	11.9
-CHEMBL226403	Q06187	12
-CHEMBL226403	Q08881	11.6
-CHEMBL226403	Q13131	12.1
-CHEMBL226403	Q13153	11.1
-CHEMBL226403	Q13188	11.2
-CHEMBL226403	Q13464	11.1
-CHEMBL226403	Q13554	11.3
-CHEMBL226403	Q13555	11.5
-CHEMBL226403	Q13557	12.2
-CHEMBL226403	Q13627	14.5001
-CHEMBL226403	Q13882	11.7
-CHEMBL226403	Q13976	11.8
-CHEMBL226403	Q14012	11.5
-CHEMBL226403	Q14289	11.9
-CHEMBL226403	Q14680	12
-CHEMBL226403	Q15303	11.5
-CHEMBL226403	Q16288	12
-CHEMBL226403	Q16513	11.3
-CHEMBL226403	Q16539	10.1
-CHEMBL226403	Q16620	11.4
-CHEMBL226403	Q16644	12.9231
-CHEMBL226403	Q7KZI7	11.2
-CHEMBL226403	Q96GD4	12.3
-CHEMBL226403	Q96KB5	11.1
-CHEMBL226403	Q96RG2	11.9
-CHEMBL226403	Q96SB4	11.5
-CHEMBL226403	Q9BUB5	11.3441
-CHEMBL226403	Q9H2G2	11.1
-CHEMBL226403	Q9H2X6	11.6
-CHEMBL226403	Q9H4B4	11.2
-CHEMBL226403	Q9HAZ1	13.3
-CHEMBL226403	Q9HBH9	12.1
-CHEMBL226403	Q9HCP0	12.7
-CHEMBL226403	Q9NWZ3	11.1
-CHEMBL226403	Q9NYL2	11.2
-CHEMBL226403	Q9P1W9	12.5
-CHEMBL226403	Q9UM73	12
-CHEMBL226471	O00311	12
-CHEMBL226471	O00444	12.2
-CHEMBL226471	O14757	11.2
-CHEMBL226471	O14920	11.0994
-CHEMBL226471	O14965	11.5
-CHEMBL226471	O15075	11.1
-CHEMBL226471	O15111	11.5
-CHEMBL226471	O15264	11.9
-CHEMBL226471	O15530	11.5
-CHEMBL226471	O43293	12.3
-CHEMBL226471	O43781	12.8
-CHEMBL226471	O60674	11.9
-CHEMBL226471	O75116	11.2
-CHEMBL226471	O75582	11.2913
-CHEMBL226471	O95819	13.7
-CHEMBL226471	O96013	11.4
-CHEMBL226471	O96017	12.3
-CHEMBL226471	P00519	12.3
-CHEMBL226471	P00533	12.3
-CHEMBL226471	P04626	11.9
-CHEMBL226471	P04629	11.7
-CHEMBL226471	P06213	11.4
-CHEMBL226471	P06239	11.7
-CHEMBL226471	P06241	12.2
-CHEMBL226471	P06493	11.2079
-CHEMBL226471	P07333	11.7
-CHEMBL226471	P07948	11.9
-CHEMBL226471	P08069	12.1
-CHEMBL226471	P08581	12
-CHEMBL226471	P10721	12
-CHEMBL226471	P11309	12.2
-CHEMBL226471	P11362	11.4
-CHEMBL226471	P12931	11.4
-CHEMBL226471	P15735	11.4
-CHEMBL226471	P17612	11.2
-CHEMBL226471	P17948	12.5
-CHEMBL226471	P22607	11.8
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-CHEMBL226471	P28482	11.7093
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-CHEMBL226471	P31751	11.2
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-CHEMBL226471	P45983	12.9
-CHEMBL226471	P45984	12.0984
-CHEMBL226471	P48729	11.8
-CHEMBL226471	P48730	12.1
-CHEMBL226471	P49137	11.9488
-CHEMBL226471	P49760	12
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-CHEMBL226471	Q13976	11.8
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-CHEMBL226471	Q16644	12.1122
-CHEMBL226471	Q7KZI7	11.2
-CHEMBL226471	Q96GD4	11.3
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-CHEMBL226471	Q9H2G2	11.5
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-CHEMBL226471	Q9HAZ1	12.6
-CHEMBL226471	Q9HBH9	11.9
-CHEMBL226471	Q9HCP0	12.3
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-CHEMBL226471	Q9NYL2	11.2
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-CHEMBL231209	O00311	12
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-CHEMBL231209	O75116	12.6
-CHEMBL231209	O75582	12.3
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-CHEMBL234085	Q8IU85	11.9
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-CHEMBL234085	Q96L34	12.3
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-CHEMBL234085	Q9H2G2	11.4
-CHEMBL234085	Q9H2X6	11.6
-CHEMBL234085	Q9H4B4	11.2
-CHEMBL234085	Q9HAZ1	11.6
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-CHEMBL234085	Q9P1W9	11.9
-CHEMBL234085	Q9UHD2	11.6
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-CHEMBL246970	P51812	13
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-CHEMBL246970	P52333	11.9
-CHEMBL246970	P53778	11.3
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-CHEMBL246970	Q04759	12.6376
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-CHEMBL246970	Q06187	12
-CHEMBL246970	Q08881	11.9
-CHEMBL246970	Q13131	12.3
-CHEMBL246970	Q13153	11.1
-CHEMBL246970	Q13188	12.8
-CHEMBL246970	Q13464	11.1
-CHEMBL246970	Q13554	11.9
-CHEMBL246970	Q13555	12.2
-CHEMBL246970	Q13557	12.3
-CHEMBL246970	Q13627	11.7
-CHEMBL246970	Q13976	11.8
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-CHEMBL246970	Q14289	11.9
-CHEMBL246970	Q14680	11.9
-CHEMBL246970	Q15303	11.5
-CHEMBL246970	Q16288	12
-CHEMBL246970	Q16513	11.4
-CHEMBL246970	Q16620	11.4
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-CHEMBL246970	Q7KZI7	11.3
-CHEMBL246970	Q96GD4	11.7
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-CHEMBL246970	Q9H2G2	11.8
-CHEMBL246970	Q9H2X6	11.6
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-CHEMBL246970	Q9HBH9	11.9
-CHEMBL246970	Q9HCP0	11.7
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-CHEMBL246970	Q9NYL2	11.2
-CHEMBL246970	Q9P1W9	11.9
-CHEMBL246970	Q9UM73	12
-CHEMBL246970	Q9Y6M4	11.3
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-CHEMBL249282	O14757	14.4365
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-CHEMBL249282	O14965	12
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-CHEMBL249282	O96017	12
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-CHEMBL249282	P00533	11.8
-CHEMBL249282	P04626	11.9
-CHEMBL249282	P04629	11.7
-CHEMBL249282	P06213	11.4
-CHEMBL249282	P06239	11.7
-CHEMBL249282	P06241	12.2
-CHEMBL249282	P06493	11.2
-CHEMBL249282	P07333	11.7
-CHEMBL249282	P07948	11.9
-CHEMBL249282	P07949	12.5
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-CHEMBL249282	P08581	11.6
-CHEMBL249282	P10721	12
-CHEMBL249282	P11309	11.1
-CHEMBL249282	P11362	11.4
-CHEMBL249282	P12931	11.4
-CHEMBL249282	P15735	12.1
-CHEMBL249282	P17612	11.2
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-CHEMBL249282	P22607	11.8
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-CHEMBL249282	P27448	11.7
-CHEMBL249282	P28482	11.2
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-CHEMBL249282	P29597	11.8
-CHEMBL249282	P30530	11.8
-CHEMBL249282	P31749	11.2
-CHEMBL249282	P31751	11.2
-CHEMBL249282	P35968	11.2
-CHEMBL249282	P36888	12
-CHEMBL249282	P45983	11.6
-CHEMBL249282	P45984	11.5
-CHEMBL249282	P48729	11.3
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-CHEMBL249282	P49760	11.2
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-CHEMBL249282	P51617	11.2
-CHEMBL249282	P51812	12.5
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-CHEMBL249282	P52333	11.9
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-CHEMBL249282	P68400	11.3
-CHEMBL249282	P78368	11.2
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-CHEMBL249282	Q05397	11.9
-CHEMBL249282	Q08881	11.9
-CHEMBL249282	Q13131	11.5
-CHEMBL249282	Q13153	11.1
-CHEMBL249282	Q13188	11.2
-CHEMBL249282	Q13464	11.1
-CHEMBL249282	Q13627	11.3
-CHEMBL249282	Q13882	11.7
-CHEMBL249282	Q13976	11.8
-CHEMBL249282	Q14012	11.3
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-CHEMBL249282	Q14680	12.3
-CHEMBL249282	Q15303	11.5
-CHEMBL249282	Q16513	11.2
-CHEMBL249282	Q16620	11.4
-CHEMBL249282	Q16644	11.1
-CHEMBL249282	Q7KZI7	11.6
-CHEMBL249282	Q96GD4	13.1
-CHEMBL249282	Q96KB5	11.1
-CHEMBL249282	Q96SB4	11.2
-CHEMBL249282	Q9H2G2	11.1
-CHEMBL249282	Q9H2X6	11.6
-CHEMBL249282	Q9H4B4	11.2
-CHEMBL249282	Q9HAZ1	11.1
-CHEMBL249282	Q9HBH9	11.1
-CHEMBL249282	Q9NWZ3	11.1
-CHEMBL249282	Q9NYL2	11.2
-CHEMBL249282	Q9P1W9	11.9
-CHEMBL249282	Q9UM73	12
-CHEMBL253969	O00311	12
-CHEMBL253969	O00444	12.7
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-CHEMBL253969	O14920	11.6
-CHEMBL253969	O14965	12.3
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-CHEMBL253969	O15111	11.5
-CHEMBL253969	O15264	11.2
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-CHEMBL253969	O75582	11.8
-CHEMBL253969	O95819	12.9
-CHEMBL253969	O96013	11.4
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-CHEMBL253969	P00519	13.2
-CHEMBL253969	P00533	11.9
-CHEMBL253969	P04626	11.9
-CHEMBL253969	P04629	11.7
-CHEMBL253969	P06213	11.4
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-CHEMBL253969	P06493	11.2
-CHEMBL253969	P07332	11.8
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-CHEMBL253969	P08069	11.8
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-CHEMBL253969	P16234	12.5
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-CHEMBL253969	P35968	14.4231
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-CHEMBL253969	Q02763	13.0762
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-CHEMBL253969	Q8IU85	11.7
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-CHEMBL253969	Q9H4B4	11.2
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-CHEMBL256835	O43293	12
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-CHEMBL259922	O14965	11.5
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-CHEMBL259922	O43293	12
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-CHEMBL259922	P04049	10.6229
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-CHEMBL259922	P17252	9.82584
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-CHEMBL259922	P24723	10.4979
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-CHEMBL259922	P35968	11.2391
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-CHEMBL259922	P41743	11.0287
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-CHEMBL259922	Q7KZI7	11.2
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-CHEMBL260135	O00311	12
-CHEMBL260135	O00444	11.5
-CHEMBL260135	O14757	11.2
-CHEMBL260135	O14920	11.6
-CHEMBL260135	O14965	11.5
-CHEMBL260135	O15075	11.1
-CHEMBL260135	O15111	11.5
-CHEMBL260135	O15264	11.2
-CHEMBL260135	O15530	11.5
-CHEMBL260135	O43293	12
-CHEMBL260135	O43781	11.3
-CHEMBL260135	O60674	11.9
-CHEMBL260135	O75116	11.2
-CHEMBL260135	O75582	12
-CHEMBL260135	O95819	11.1
-CHEMBL260135	O96013	11.4
-CHEMBL260135	O96017	11.4
-CHEMBL260135	P00519	12.3
-CHEMBL260135	P00533	11.8
-CHEMBL260135	P04626	11.9
-CHEMBL260135	P04629	11.7
-CHEMBL260135	P06213	11.4
-CHEMBL260135	P06239	11.2444
-CHEMBL260135	P06241	12.2
-CHEMBL260135	P06493	12.2
-CHEMBL260135	P07332	11.8
-CHEMBL260135	P07333	11.7
-CHEMBL260135	P07948	11.9
-CHEMBL260135	P07949	12
-CHEMBL260135	P08069	12.1
-CHEMBL260135	P08581	11.6
-CHEMBL260135	P08922	11.8
-CHEMBL260135	P10721	12
-CHEMBL260135	P11309	11.1
-CHEMBL260135	P11362	11.4
-CHEMBL260135	P12931	11.4
-CHEMBL260135	P15735	11.4
-CHEMBL260135	P17612	11.4
-CHEMBL260135	P17948	12.5
-CHEMBL260135	P22607	11.8
-CHEMBL260135	P23443	11.3
-CHEMBL260135	P24941	11.9
-CHEMBL260135	P27448	11.3
-CHEMBL260135	P28482	11.2
-CHEMBL260135	P29317	11.2
-CHEMBL260135	P29597	11.8
-CHEMBL260135	P30530	11.8
-CHEMBL260135	P31749	11.2
-CHEMBL260135	P31751	11.2
-CHEMBL260135	P35968	10.8617
-CHEMBL260135	P36888	11.7
-CHEMBL260135	P43405	11.9
-CHEMBL260135	P45983	11.6
-CHEMBL260135	P45984	11.5
-CHEMBL260135	P48729	11.3
-CHEMBL260135	P48730	11.2
-CHEMBL260135	P49137	11.2
-CHEMBL260135	P49760	12.4
-CHEMBL260135	P49841	12.8703
-CHEMBL260135	P51617	11.2
-CHEMBL260135	P51812	11.2
-CHEMBL260135	P51955	11.1
-CHEMBL260135	P52333	11.9
-CHEMBL260135	P53350	11.2
-CHEMBL260135	P53667	11.1
-CHEMBL260135	P53778	11.3
-CHEMBL260135	P68400	11.3
-CHEMBL260135	P78368	11.2
-CHEMBL260135	Q00535	11.6
-CHEMBL260135	Q05397	11.9
-CHEMBL260135	Q06187	12
-CHEMBL260135	Q08881	11.9
-CHEMBL260135	Q13131	11.3
-CHEMBL260135	Q13153	11.1
-CHEMBL260135	Q13188	11.2
-CHEMBL260135	Q13464	11.1
-CHEMBL260135	Q13554	11.2
-CHEMBL260135	Q13555	11.3
-CHEMBL260135	Q13557	11.3
-CHEMBL260135	Q13627	11.7
-CHEMBL260135	Q13882	11.7
-CHEMBL260135	Q13976	11.8
-CHEMBL260135	Q14012	11.3
-CHEMBL260135	Q14289	11.9
-CHEMBL260135	Q14680	11.9
-CHEMBL260135	Q15303	11.5
-CHEMBL260135	Q16288	12
-CHEMBL260135	Q16513	11.2
-CHEMBL260135	Q16620	11.4
-CHEMBL260135	Q16644	11.1
-CHEMBL260135	Q7KZI7	11.2
-CHEMBL260135	Q96GD4	11.3
-CHEMBL260135	Q96KB5	11.1
-CHEMBL260135	Q96SB4	11.2
-CHEMBL260135	Q9H2G2	11.9
-CHEMBL260135	Q9H2X6	11.6
-CHEMBL260135	Q9H4B4	11.2
-CHEMBL260135	Q9HAZ1	12.3
-CHEMBL260135	Q9HBH9	11.1
-CHEMBL260135	Q9HCP0	11.3
-CHEMBL260135	Q9NWZ3	11.1
-CHEMBL260135	Q9NYL2	11.2
-CHEMBL260135	Q9P1W9	11.9
-CHEMBL260135	Q9UM73	12
-CHEMBL260135	Q9Y6M4	11.3
-CHEMBL262433	O00311	12
-CHEMBL262433	O00444	11.5
-CHEMBL262433	O14757	11.2
-CHEMBL262433	O14965	12.8
-CHEMBL262433	O15075	11.1
-CHEMBL262433	O15264	11.2
-CHEMBL262433	O15530	11.5
-CHEMBL262433	O43293	12
-CHEMBL262433	O43781	11.3
-CHEMBL262433	O60674	11.9
-CHEMBL262433	O75116	11.8
-CHEMBL262433	O75582	12.5
-CHEMBL262433	O95819	11.3
-CHEMBL262433	O96013	11.4
-CHEMBL262433	O96017	11.9
-CHEMBL262433	P00519	12.3
-CHEMBL262433	P00533	11.8
-CHEMBL262433	P04626	11.9
-CHEMBL262433	P04629	11.7
-CHEMBL262433	P06213	11.4
-CHEMBL262433	P06239	12.9
-CHEMBL262433	P06241	12.4
-CHEMBL262433	P06493	11.2
-CHEMBL262433	P07333	12
-CHEMBL262433	P07948	13
-CHEMBL262433	P07949	13.5
-CHEMBL262433	P08069	11.8
-CHEMBL262433	P08581	11.6
-CHEMBL262433	P08922	11.8
-CHEMBL262433	P10721	14.2556
-CHEMBL262433	P11309	11.1
-CHEMBL262433	P11362	13.5
-CHEMBL262433	P12931	11.8
-CHEMBL262433	P15735	11.4
-CHEMBL262433	P17612	11.2
-CHEMBL262433	P17948	14.3899
-CHEMBL262433	P22607	12
-CHEMBL262433	P23443	12.1
-CHEMBL262433	P24941	11.2
-CHEMBL262433	P27448	11.3
-CHEMBL262433	P28482	11.2
-CHEMBL262433	P29317	13.1
-CHEMBL262433	P29597	11.8
-CHEMBL262433	P30530	13.5
-CHEMBL262433	P31749	11.2
-CHEMBL262433	P31751	11.2
-CHEMBL262433	P35968	14.0647
-CHEMBL262433	P36888	14.9013
-CHEMBL262433	P41743	11.4
-CHEMBL262433	P43405	12.5
-CHEMBL262433	P45983	11.6
-CHEMBL262433	P45984	11.5
-CHEMBL262433	P48729	11.3
-CHEMBL262433	P48730	11.2
-CHEMBL262433	P49137	11.2
-CHEMBL262433	P49760	11.3
-CHEMBL262433	P49841	11.4
-CHEMBL262433	P51617	11.2
-CHEMBL262433	P51812	11.3
-CHEMBL262433	P51955	12.1
-CHEMBL262433	P52333	11.9
-CHEMBL262433	P53350	11.2
-CHEMBL262433	P53667	11.1
-CHEMBL262433	P53778	11.3
-CHEMBL262433	P68400	11.3
-CHEMBL262433	P78368	11.6
-CHEMBL262433	Q00535	11.1
-CHEMBL262433	Q02763	13.8212
-CHEMBL262433	Q05397	11.9
-CHEMBL262433	Q06187	12
-CHEMBL262433	Q08881	11.9
-CHEMBL262433	Q13131	11.9
-CHEMBL262433	Q13153	11.1
-CHEMBL262433	Q13188	11.4
-CHEMBL262433	Q13464	11.5
-CHEMBL262433	Q13554	11.2
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-CHEMBL262433	Q13557	11.3
-CHEMBL262433	Q13627	11.3
-CHEMBL262433	Q13882	11.7
-CHEMBL262433	Q13976	11.8
-CHEMBL262433	Q14012	11.3
-CHEMBL262433	Q14289	11.9
-CHEMBL262433	Q14680	12.6
-CHEMBL262433	Q15303	11.5
-CHEMBL262433	Q16513	11.2
-CHEMBL262433	Q16620	12.2
-CHEMBL262433	Q16644	11.1
-CHEMBL262433	Q7KZI7	12
-CHEMBL262433	Q96GD4	13.9
-CHEMBL262433	Q96KB5	11.1
-CHEMBL262433	Q96SB4	11.2
-CHEMBL262433	Q9H2G2	12.7
-CHEMBL262433	Q9H2X6	11.6
-CHEMBL262433	Q9H4B4	13.1
-CHEMBL262433	Q9HAZ1	12.4
-CHEMBL262433	Q9HBH9	12.2
-CHEMBL262433	Q9HCP0	11.4
-CHEMBL262433	Q9NWZ3	11.1
-CHEMBL262433	Q9NYL2	11.4
-CHEMBL262433	Q9P1W9	11.9
-CHEMBL262433	Q9Y6M4	11.3
-CHEMBL271381	O00311	12
-CHEMBL271381	O00444	12.4
-CHEMBL271381	O14757	11.2
-CHEMBL271381	O14920	11.6
-CHEMBL271381	O14965	13
-CHEMBL271381	O15075	11.1
-CHEMBL271381	O15111	11.5
-CHEMBL271381	O15264	11.5
-CHEMBL271381	O15530	11.5
-CHEMBL271381	O43293	12
-CHEMBL271381	O43781	11.3
-CHEMBL271381	O60674	12.7
-CHEMBL271381	O75116	12.1
-CHEMBL271381	O75582	12.6
-CHEMBL271381	O95819	12
-CHEMBL271381	O96013	11.4
-CHEMBL271381	O96017	11.8
-CHEMBL271381	P00519	12.4
-CHEMBL271381	P00533	11.8
-CHEMBL271381	P04626	11.9
-CHEMBL271381	P04629	12.1
-CHEMBL271381	P06213	11.4
-CHEMBL271381	P06239	12.6
-CHEMBL271381	P06241	12.6
-CHEMBL271381	P06493	11.2
-CHEMBL271381	P07332	12.1
-CHEMBL271381	P07333	13.2
-CHEMBL271381	P07948	12.9
-CHEMBL271381	P07949	13.9
-CHEMBL271381	P08069	12
-CHEMBL271381	P08581	12
-CHEMBL271381	P08922	12.3
-CHEMBL271381	P10721	13.7614
-CHEMBL271381	P11309	11.3
-CHEMBL271381	P11362	12
-CHEMBL271381	P12931	11.9
-CHEMBL271381	P15735	11.4
-CHEMBL271381	P17612	11.2
-CHEMBL271381	P17948	14.1
-CHEMBL271381	P22607	11.8
-CHEMBL271381	P23443	12.9
-CHEMBL271381	P24941	11.2
-CHEMBL271381	P27448	11.7
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-CHEMBL271381	P29317	12.5
-CHEMBL271381	P29597	11.8
-CHEMBL271381	P30530	13.9
-CHEMBL271381	P31749	11.3
-CHEMBL271381	P31751	11.2
-CHEMBL271381	P35968	14.0716
-CHEMBL271381	P36888	13.9356
-CHEMBL271381	P41743	11.4
-CHEMBL271381	P43405	12
-CHEMBL271381	P45983	11.6
-CHEMBL271381	P45984	11.8
-CHEMBL271381	P48729	11.3
-CHEMBL271381	P48730	11.2
-CHEMBL271381	P49137	11.2
-CHEMBL271381	P49760	12.2
-CHEMBL271381	P49841	11.4
-CHEMBL271381	P51617	11.2
-CHEMBL271381	P51812	12.3
-CHEMBL271381	P51955	11.2
-CHEMBL271381	P52333	12
-CHEMBL271381	P53350	11.2
-CHEMBL271381	P53667	11.1
-CHEMBL271381	P53778	11.3
-CHEMBL271381	P68400	11.3
-CHEMBL271381	P78368	11.2
-CHEMBL271381	Q00535	11.1
-CHEMBL271381	Q05397	13.7
-CHEMBL271381	Q06187	12.3
-CHEMBL271381	Q08881	12.1
-CHEMBL271381	Q13131	11.3
-CHEMBL271381	Q13153	11.1
-CHEMBL271381	Q13188	11.4
-CHEMBL271381	Q13464	11.7
-CHEMBL271381	Q13554	11.2
-CHEMBL271381	Q13555	11.3
-CHEMBL271381	Q13557	11.3
-CHEMBL271381	Q13627	11.3
-CHEMBL271381	Q13882	11.7
-CHEMBL271381	Q13976	11.8
-CHEMBL271381	Q14012	11.4
-CHEMBL271381	Q14289	12.8
-CHEMBL271381	Q14680	11.9
-CHEMBL271381	Q15303	11.7
-CHEMBL271381	Q16288	14.4002
-CHEMBL271381	Q16513	11.2
-CHEMBL271381	Q16620	12.5
-CHEMBL271381	Q16644	11.1
-CHEMBL271381	Q7KZI7	12.2
-CHEMBL271381	Q96GD4	12.6
-CHEMBL271381	Q96KB5	11.1
-CHEMBL271381	Q96SB4	11.6
-CHEMBL271381	Q9H2G2	12.3
-CHEMBL271381	Q9H2X6	11.6
-CHEMBL271381	Q9H4B4	12.5
-CHEMBL271381	Q9HAZ1	11.8
-CHEMBL271381	Q9HBH9	12.4
-CHEMBL271381	Q9HCP0	11.3
-CHEMBL271381	Q9NWZ3	11.1
-CHEMBL271381	Q9NYL2	11.2
-CHEMBL271381	Q9P1W9	11.9
-CHEMBL271381	Q9UM73	13.9
-CHEMBL271381	Q9Y6M4	11.3
-CHEMBL272453	O00311	12
-CHEMBL272453	O00444	11.5
-CHEMBL272453	O14757	11.2
-CHEMBL272453	O14965	12.1
-CHEMBL272453	O15075	11.1
-CHEMBL272453	O15264	11.2
-CHEMBL272453	O15530	11.5
-CHEMBL272453	O43293	12
-CHEMBL272453	O43781	11.3
-CHEMBL272453	O60674	11.9
-CHEMBL272453	O75116	13.6
-CHEMBL272453	O75582	13.2
-CHEMBL272453	O95819	11.1
-CHEMBL272453	O96013	11.4
-CHEMBL272453	O96017	11.9
-CHEMBL272453	P00519	12.3
-CHEMBL272453	P00533	11.8
-CHEMBL272453	P04626	11.9
-CHEMBL272453	P04629	11.9
-CHEMBL272453	P06213	11.4
-CHEMBL272453	P06239	12.2
-CHEMBL272453	P06241	12.2
-CHEMBL272453	P06493	11.2
-CHEMBL272453	P07333	12.9
-CHEMBL272453	P07948	12.2
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-CHEMBL272453	P08069	11.8
-CHEMBL272453	P08581	11.6
-CHEMBL272453	P08922	11.8
-CHEMBL272453	P10721	13.7352
-CHEMBL272453	P11309	11.1
-CHEMBL272453	P11362	12.2
-CHEMBL272453	P12931	11.8
-CHEMBL272453	P15735	11.4
-CHEMBL272453	P17612	11.2
-CHEMBL272453	P17948	15.5001
-CHEMBL272453	P22607	11.8
-CHEMBL272453	P23443	14.2002
-CHEMBL272453	P24941	11.2
-CHEMBL272453	P27448	11.3
-CHEMBL272453	P28482	11.2
-CHEMBL272453	P29317	11.6
-CHEMBL272453	P29597	11.8
-CHEMBL272453	P30530	11.8
-CHEMBL272453	P31749	11.2
-CHEMBL272453	P31751	11.2
-CHEMBL272453	P35968	13.8703
-CHEMBL272453	P36888	14.1969
-CHEMBL272453	P41743	11.4
-CHEMBL272453	P43405	11.9
-CHEMBL272453	P45983	11.6
-CHEMBL272453	P45984	11.5
-CHEMBL272453	P48729	11.3
-CHEMBL272453	P48730	11.2
-CHEMBL272453	P49137	11.2
-CHEMBL272453	P49760	11.2
-CHEMBL272453	P49841	11.3
-CHEMBL272453	P51617	11.2
-CHEMBL272453	P51812	11.9
-CHEMBL272453	P51955	11.1
-CHEMBL272453	P52333	11.9
-CHEMBL272453	P53350	11.2
-CHEMBL272453	P53667	11.1
-CHEMBL272453	P53778	11.3
-CHEMBL272453	P68400	11.3
-CHEMBL272453	P78368	11.2
-CHEMBL272453	Q00535	11.1
-CHEMBL272453	Q05397	11.9
-CHEMBL272453	Q06187	12
-CHEMBL272453	Q08881	11.9
-CHEMBL272453	Q13131	11.9
-CHEMBL272453	Q13153	11.1
-CHEMBL272453	Q13188	11.8
-CHEMBL272453	Q13464	12.8
-CHEMBL272453	Q13554	11.2
-CHEMBL272453	Q13555	11.3
-CHEMBL272453	Q13557	11.3
-CHEMBL272453	Q13627	11.3
-CHEMBL272453	Q13882	11.7
-CHEMBL272453	Q13976	11.8
-CHEMBL272453	Q14012	11.3
-CHEMBL272453	Q14289	11.9
-CHEMBL272453	Q14680	11.9
-CHEMBL272453	Q15303	11.5
-CHEMBL272453	Q16513	11.2
-CHEMBL272453	Q16620	12
-CHEMBL272453	Q16644	11.1
-CHEMBL272453	Q7KZI7	11.2
-CHEMBL272453	Q96GD4	14.2002
-CHEMBL272453	Q96KB5	11.1
-CHEMBL272453	Q96SB4	11.2
-CHEMBL272453	Q9H2G2	11.1
-CHEMBL272453	Q9H2X6	12.6
-CHEMBL272453	Q9H4B4	12
-CHEMBL272453	Q9HAZ1	11.1
-CHEMBL272453	Q9HBH9	11.9
-CHEMBL272453	Q9HCP0	11.3
-CHEMBL272453	Q9NWZ3	11.1
-CHEMBL272453	Q9NYL2	11.2
-CHEMBL272453	Q9P1W9	11.9
-CHEMBL272453	Q9Y6M4	11.3
-CHEMBL274064	O00311	12
-CHEMBL274064	O00444	11.5
-CHEMBL274064	O14757	11.2
-CHEMBL274064	O14920	11.6
-CHEMBL274064	O14965	11.8
-CHEMBL274064	O15075	11.1
-CHEMBL274064	O15111	11.5
-CHEMBL274064	O15264	11.2
-CHEMBL274064	O15530	11.5
-CHEMBL274064	O43293	12
-CHEMBL274064	O43781	11.8
-CHEMBL274064	O60674	11.9
-CHEMBL274064	O75116	11.2
-CHEMBL274064	O75582	11.8
-CHEMBL274064	O95819	12.2
-CHEMBL274064	O96013	11.4
-CHEMBL274064	O96017	11.4
-CHEMBL274064	P00519	12.3
-CHEMBL274064	P00533	12
-CHEMBL274064	P04626	11.9
-CHEMBL274064	P04629	11.7
-CHEMBL274064	P06213	11.4
-CHEMBL274064	P06239	13
-CHEMBL274064	P06241	12.2
-CHEMBL274064	P06493	11.2
-CHEMBL274064	P07333	11.7
-CHEMBL274064	P07948	12.6
-CHEMBL274064	P07949	12
-CHEMBL274064	P08069	12
-CHEMBL274064	P08581	11.6
-CHEMBL274064	P10721	12
-CHEMBL274064	P11309	12.1
-CHEMBL274064	P11362	11.4
-CHEMBL274064	P12931	11.4
-CHEMBL274064	P15735	11.4
-CHEMBL274064	P17612	11.9
-CHEMBL274064	P17948	12.5
-CHEMBL274064	P22607	11.8
-CHEMBL274064	P23443	11.3
-CHEMBL274064	P24941	11.2
-CHEMBL274064	P27448	11.3
-CHEMBL274064	P28482	11.2688
-CHEMBL274064	P29317	11.2
-CHEMBL274064	P29597	11.8
-CHEMBL274064	P30530	11.8
-CHEMBL274064	P31749	11.2
-CHEMBL274064	P31751	11.2
-CHEMBL274064	P35968	11.4
-CHEMBL274064	P36888	11.7
-CHEMBL274064	P45983	11.6
-CHEMBL274064	P45984	11.7
-CHEMBL274064	P48729	14
-CHEMBL274064	P48730	14
-CHEMBL274064	P49137	11.2
-CHEMBL274064	P49760	12
-CHEMBL274064	P49841	11.3
-CHEMBL274064	P51617	11.3
-CHEMBL274064	P51812	11.2
-CHEMBL274064	P51955	11.1
-CHEMBL274064	P52333	11.9
-CHEMBL274064	P53350	11.2
-CHEMBL274064	P53667	12.2
-CHEMBL274064	P53778	11.3
-CHEMBL274064	P68400	12.2
-CHEMBL274064	P78368	11.6
-CHEMBL274064	Q00535	11.1
-CHEMBL274064	Q05397	11.9
-CHEMBL274064	Q08881	11.9
-CHEMBL274064	Q13131	11.3
-CHEMBL274064	Q13153	11.1
-CHEMBL274064	Q13188	11.6
-CHEMBL274064	Q13464	11.1
-CHEMBL274064	Q13627	11.3
-CHEMBL274064	Q13882	11.7
-CHEMBL274064	Q13976	11.8
-CHEMBL274064	Q14012	11.6
-CHEMBL274064	Q14289	11.9
-CHEMBL274064	Q14680	12.2
-CHEMBL274064	Q15303	11.7
-CHEMBL274064	Q16513	11.2
-CHEMBL274064	Q16539	13.8101
-CHEMBL274064	Q16620	11.4
-CHEMBL274064	Q16644	11.1
-CHEMBL274064	Q7KZI7	11.2
-CHEMBL274064	Q96GD4	11.3
-CHEMBL274064	Q96KB5	11.1
-CHEMBL274064	Q96SB4	11.2
-CHEMBL274064	Q9H2G2	11.1
-CHEMBL274064	Q9H2X6	11.6
-CHEMBL274064	Q9H4B4	11.2
-CHEMBL274064	Q9HAZ1	12.1
-CHEMBL274064	Q9HBH9	11.1
-CHEMBL274064	Q9NWZ3	11.1
-CHEMBL274064	Q9NYL2	11.2
-CHEMBL274064	Q9P1W9	11.9
-CHEMBL274064	Q9UM73	12
-CHEMBL296586	O00311	13.1
-CHEMBL296586	O00444	12.5
-CHEMBL296586	O14757	11.5
-CHEMBL296586	O14920	11.6
-CHEMBL296586	O14965	12
-CHEMBL296586	O15111	11.5
-CHEMBL296586	O15264	11.2
-CHEMBL296586	O15530	12
-CHEMBL296586	O43293	12
-CHEMBL296586	O60674	11.9
-CHEMBL296586	O75116	11.7
-CHEMBL296586	O96013	11.4
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-CHEMBL296586	P00533	11.8
-CHEMBL296586	P04626	11.9
-CHEMBL296586	P04629	11.7
-CHEMBL296586	P06213	10.9442
-CHEMBL296586	P06239	12.4649
-CHEMBL296586	P06241	13.3
-CHEMBL296586	P06493	12.4979
-CHEMBL296586	P07333	11.8
-CHEMBL296586	P07948	13
-CHEMBL296586	P08069	11.8
-CHEMBL296586	P08581	11.6
-CHEMBL296586	P10721	12
-CHEMBL296586	P11309	11.7
-CHEMBL296586	P11362	11.4
-CHEMBL296586	P12931	11.6643
-CHEMBL296586	P17612	11.2
-CHEMBL296586	P17948	12.5
-CHEMBL296586	P22607	11.8
-CHEMBL296586	P23443	11.3
-CHEMBL296586	P24941	12.7408
-CHEMBL296586	P27361	10.799
-CHEMBL296586	P27448	12.3
-CHEMBL296586	P28482	11.2728
-CHEMBL296586	P29317	11.6
-CHEMBL296586	P29597	11.8
-CHEMBL296586	P31749	11.2
-CHEMBL296586	P31751	11.2
-CHEMBL296586	P35968	11.3051
-CHEMBL296586	P36888	11.9
-CHEMBL296586	P45983	11.6
-CHEMBL296586	P45984	11.5
-CHEMBL296586	P48730	11.2
-CHEMBL296586	P49137	11.2
-CHEMBL296586	P49759	11.1
-CHEMBL296586	P49841	13.8673
-CHEMBL296586	P50750	13.2938
-CHEMBL296586	P51812	11.2
-CHEMBL296586	P51955	11.1
-CHEMBL296586	P52333	11.9
-CHEMBL296586	P53350	10.7791
-CHEMBL296586	P53667	11.2
-CHEMBL296586	P53778	11.3
-CHEMBL296586	P68400	12.005
-CHEMBL296586	Q00535	12.2354
-CHEMBL296586	Q08881	11.9
-CHEMBL296586	Q13131	11.1
-CHEMBL296586	Q13153	11.1
-CHEMBL296586	Q13188	12.3
-CHEMBL296586	Q13464	11.8
-CHEMBL296586	Q13627	11.4
-CHEMBL296586	Q14012	11.2
-CHEMBL296586	Q15303	11.5
-CHEMBL296586	Q16620	11.4
-CHEMBL296586	Q16644	11.1
-CHEMBL296586	Q7KZI7	12.1
-CHEMBL296586	Q96GD4	11.3
-CHEMBL296586	Q9H4B4	11.2
-CHEMBL296586	Q9NWZ3	11.1
-CHEMBL296586	Q9P1W9	11.9
-CHEMBL306380	O00311	12
-CHEMBL306380	O00444	12.1
-CHEMBL306380	O14757	11.2
-CHEMBL306380	O14920	11.6
-CHEMBL306380	O14965	11.9
-CHEMBL306380	O15075	11.1
-CHEMBL306380	O15111	11.5
-CHEMBL306380	O15264	11.2
-CHEMBL306380	O15530	11.5
-CHEMBL306380	O43293	12
-CHEMBL306380	O43781	11.3
-CHEMBL306380	O60674	11.9
-CHEMBL306380	O75116	11.6
-CHEMBL306380	O75582	11.8
-CHEMBL306380	O95819	11.9
-CHEMBL306380	O96013	11.4
-CHEMBL306380	O96017	11.7
-CHEMBL306380	P00519	12.7
-CHEMBL306380	P00533	12.8
-CHEMBL306380	P04626	12.3
-CHEMBL306380	P04629	11.7
-CHEMBL306380	P06213	11.5
-CHEMBL306380	P06239	13.156
-CHEMBL306380	P06241	13.6
-CHEMBL306380	P06493	11.2
-CHEMBL306380	P07332	11.8
-CHEMBL306380	P07333	12.3
-CHEMBL306380	P07948	13.8001
-CHEMBL306380	P07949	14.1
-CHEMBL306380	P08069	12.1
-CHEMBL306380	P08581	11.6
-CHEMBL306380	P08922	11.8
-CHEMBL306380	P10721	12.4
-CHEMBL306380	P11309	11.1
-CHEMBL306380	P11362	12.6
-CHEMBL306380	P12931	13.2277
-CHEMBL306380	P15735	11.4
-CHEMBL306380	P17612	11.9
-CHEMBL306380	P17948	12.9
-CHEMBL306380	P22607	12
-CHEMBL306380	P23443	12.4
-CHEMBL306380	P24941	11.2
-CHEMBL306380	P27448	11.4
-CHEMBL306380	P28482	11.2
-CHEMBL306380	P29317	13
-CHEMBL306380	P29597	11.8
-CHEMBL306380	P30530	11.8
-CHEMBL306380	P31749	11.2
-CHEMBL306380	P31751	11.2
-CHEMBL306380	P35968	12.4281
-CHEMBL306380	P36888	11.8
-CHEMBL306380	P41240	12.2938
-CHEMBL306380	P43405	11.9
-CHEMBL306380	P45983	11.6
-CHEMBL306380	P45984	11.7
-CHEMBL306380	P48729	11.6
-CHEMBL306380	P48730	12.9684
-CHEMBL306380	P49137	11.2
-CHEMBL306380	P49760	11.5
-CHEMBL306380	P49841	11.3
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-CHEMBL306380	P51812	12.9
-CHEMBL306380	P51955	11.1
-CHEMBL306380	P52333	11.9
-CHEMBL306380	P53350	11.2
-CHEMBL306380	P53667	12.5
-CHEMBL306380	P53778	11.3
-CHEMBL306380	P68400	11.3
-CHEMBL306380	P78368	11.2
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-CHEMBL306380	Q02763	11.2549
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-CHEMBL306380	Q06187	13.3
-CHEMBL306380	Q08881	11.9
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-CHEMBL306380	Q13188	11.5
-CHEMBL306380	Q13464	11.4
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-CHEMBL306380	Q13882	14.2002
-CHEMBL306380	Q13976	11.8
-CHEMBL306380	Q14012	11.8
-CHEMBL306380	Q14289	11.9
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-CHEMBL306380	Q15303	12.8
-CHEMBL306380	Q16288	12.6
-CHEMBL306380	Q16513	11.2
-CHEMBL306380	Q16539	11.8764
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-CHEMBL306380	Q7KZI7	11.7
-CHEMBL306380	Q96GD4	12
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-CHEMBL306380	Q9H2G2	11.9
-CHEMBL306380	Q9H2X6	11.6
-CHEMBL306380	Q9H4B4	11.2
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-CHEMBL306380	Q9P1W9	11.9
-CHEMBL306380	Q9UM73	12
-CHEMBL306380	Q9Y6M4	11.3
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-CHEMBL316264	O00444	11.5
-CHEMBL316264	O14757	11.2
-CHEMBL316264	O14965	11.9
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-CHEMBL316264	O15264	13.1016
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-CHEMBL316264	O43293	12
-CHEMBL316264	O43781	11.3
-CHEMBL316264	O60674	11.9
-CHEMBL316264	O75116	11.2
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-CHEMBL316264	P41743	11.4
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-CHEMBL316264	P45983	11.6
-CHEMBL316264	P45984	12.4
-CHEMBL316264	P48729	12.3
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-CHEMBL316264	P49137	11.2
-CHEMBL316264	P49760	11.2
-CHEMBL316264	P49841	12.3
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-CHEMBL316264	P52333	11.9
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-CHEMBL316264	Q06187	12
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-CHEMBL316264	Q13882	11.8
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-CHEMBL316264	Q9HCP0	11.3
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-CHEMBL316264	Q9P1W9	11.9
-CHEMBL316264	Q9UM73	12
-CHEMBL316264	Q9Y6M4	11.3
-CHEMBL340384	O00311	12.3
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-CHEMBL340384	O14965	11.9
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-CHEMBL340384	O43293	12.5
-CHEMBL340384	O43781	13.5
-CHEMBL340384	O75116	14.6003
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-CHEMBL340384	O95819	12.2
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-CHEMBL340384	O96017	11.9
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-CHEMBL340384	P06213	11.6
-CHEMBL340384	P06239	11.7
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-CHEMBL340384	P06493	12.3
-CHEMBL340384	P07332	11.8
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-CHEMBL340384	P49760	13.2
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-CHEMBL340384	P51617	12.9
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-CHEMBL340384	Q13131	11.9
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-CHEMBL340384	Q13464	14
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-CHEMBL340384	Q13627	13
-CHEMBL340384	Q13976	12.8
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-CHEMBL340384	Q7KZI7	11.8
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-CHEMBL340384	Q9NYL2	11.2
-CHEMBL340384	Q9P1W9	11.9
-CHEMBL340384	Q9Y6M4	11.7
-CHEMBL340921	O00311	12
-CHEMBL340921	O00444	11.5
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-CHEMBL340921	O14965	11.4
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-CHEMBL340921	O15111	11.5
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-CHEMBL340921	O43293	12
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-CHEMBL340921	P17612	12
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-CHEMBL340921	Q13188	11.3
-CHEMBL340921	Q13464	13.1
-CHEMBL340921	Q13554	11.4
-CHEMBL340921	Q13555	11.7
-CHEMBL340921	Q13557	11.6
-CHEMBL340921	Q13627	12
-CHEMBL340921	Q13882	11.7
-CHEMBL340921	Q13976	11.9
-CHEMBL340921	Q14012	11.3
-CHEMBL340921	Q14289	12.1
-CHEMBL340921	Q14680	12.1
-CHEMBL340921	Q15303	11.5
-CHEMBL340921	Q16288	12
-CHEMBL340921	Q16513	12.8
-CHEMBL340921	Q16620	11.4
-CHEMBL340921	Q16644	11.1
-CHEMBL340921	Q7KZI7	11.2
-CHEMBL340921	Q96GD4	11.3
-CHEMBL340921	Q96KB5	11.1
-CHEMBL340921	Q96SB4	11.2
-CHEMBL340921	Q9H2G2	11.3
-CHEMBL340921	Q9H2X6	11.6
-CHEMBL340921	Q9H4B4	11.2
-CHEMBL340921	Q9HAZ1	13.3
-CHEMBL340921	Q9HBH9	11.1
-CHEMBL340921	Q9HCP0	11.6
-CHEMBL340921	Q9NWZ3	11.1
-CHEMBL340921	Q9NYL2	11.2
-CHEMBL340921	Q9P1W9	11.9
-CHEMBL340921	Q9UM73	12
-CHEMBL340921	Q9Y6M4	11.3
-CHEMBL363648	O00311	12
-CHEMBL363648	O00444	11.5
-CHEMBL363648	O14757	11.2
-CHEMBL363648	O14920	11.5613
-CHEMBL363648	O14965	11.5
-CHEMBL363648	O15075	11.1
-CHEMBL363648	O15111	11.5
-CHEMBL363648	O15264	11.2391
-CHEMBL363648	O15530	11.5
-CHEMBL363648	O43293	12
-CHEMBL363648	O43781	11.3
-CHEMBL363648	O60674	11.9
-CHEMBL363648	O75116	11.2
-CHEMBL363648	O75582	11.8
-CHEMBL363648	O95819	13.7
-CHEMBL363648	O96013	11.4
-CHEMBL363648	O96017	11.4
-CHEMBL363648	P00519	12.3
-CHEMBL363648	P00533	12.8
-CHEMBL363648	P04626	12.1
-CHEMBL363648	P04629	11.7
-CHEMBL363648	P06213	11.4
-CHEMBL363648	P06239	11.7
-CHEMBL363648	P06241	12.2
-CHEMBL363648	P06493	11.2
-CHEMBL363648	P07332	11.8
-CHEMBL363648	P07333	11.7
-CHEMBL363648	P07948	12
-CHEMBL363648	P07949	12
-CHEMBL363648	P08069	12
-CHEMBL363648	P08581	11.6
-CHEMBL363648	P08922	11.8
-CHEMBL363648	P10721	12
-CHEMBL363648	P11309	11.1
-CHEMBL363648	P11362	11.4
-CHEMBL363648	P12931	11.8
-CHEMBL363648	P15735	11.4
-CHEMBL363648	P17612	11.2
-CHEMBL363648	P17948	12.5
-CHEMBL363648	P22607	11.8
-CHEMBL363648	P23443	11.3
-CHEMBL363648	P24941	11.2
-CHEMBL363648	P27361	11.1
-CHEMBL363648	P27448	11.2689
-CHEMBL363648	P28482	11.2
-CHEMBL363648	P29317	11.4
-CHEMBL363648	P29597	11.8
-CHEMBL363648	P30530	11.8
-CHEMBL363648	P31749	11.2
-CHEMBL363648	P31751	11.2
-CHEMBL363648	P35968	12.2
-CHEMBL363648	P36888	11.7
-CHEMBL363648	P41743	11.4
-CHEMBL363648	P43405	11.9
-CHEMBL363648	P45983	12.1206
-CHEMBL363648	P45984	13.1
-CHEMBL363648	P48729	13.1
-CHEMBL363648	P48730	13.7
-CHEMBL363648	P49137	11.2
-CHEMBL363648	P49760	11.2
-CHEMBL363648	P49841	11.3
-CHEMBL363648	P51617	11.2
-CHEMBL363648	P51812	11.2
-CHEMBL363648	P51955	11.1
-CHEMBL363648	P52333	11.9
-CHEMBL363648	P53350	11.2
-CHEMBL363648	P53667	11.1
-CHEMBL363648	P53778	11.2689
-CHEMBL363648	P68400	11.3
-CHEMBL363648	P78368	11.4
-CHEMBL363648	Q00535	11.1
-CHEMBL363648	Q05397	11.9
-CHEMBL363648	Q06187	12
-CHEMBL363648	Q08881	11.9
-CHEMBL363648	Q13131	11.3
-CHEMBL363648	Q13153	11.1
-CHEMBL363648	Q13188	11.2
-CHEMBL363648	Q13464	11.1
-CHEMBL363648	Q13554	11.2
-CHEMBL363648	Q13555	11.3
-CHEMBL363648	Q13557	11.3
-CHEMBL363648	Q13627	11.3
-CHEMBL363648	Q13882	12.3
-CHEMBL363648	Q13976	11.8
-CHEMBL363648	Q14012	11.3
-CHEMBL363648	Q14289	11.9
-CHEMBL363648	Q14680	11.9
-CHEMBL363648	Q15303	12.8
-CHEMBL363648	Q15759	12.799
-CHEMBL363648	Q16288	12
-CHEMBL363648	Q16513	11.2
-CHEMBL363648	Q16539	14.2487
-CHEMBL363648	Q16620	11.4
-CHEMBL363648	Q16644	11.1
-CHEMBL363648	Q7KZI7	11.2
-CHEMBL363648	Q96GD4	11.3
-CHEMBL363648	Q96KB5	11.1
-CHEMBL363648	Q96SB4	11.2
-CHEMBL363648	Q9H2G2	11.3
-CHEMBL363648	Q9H2X6	11.6
-CHEMBL363648	Q9H4B4	11.2
-CHEMBL363648	Q9HAZ1	11.1
-CHEMBL363648	Q9HBH9	11.1
-CHEMBL363648	Q9HCP0	12.5
-CHEMBL363648	Q9NWZ3	11.1
-CHEMBL363648	Q9NYL2	12.2
-CHEMBL363648	Q9P1W9	11.9
-CHEMBL363648	Q9UM73	12
-CHEMBL363648	Q9Y6M4	11.4
-CHEMBL371206	O00311	12
-CHEMBL371206	O00444	12.6
-CHEMBL371206	O14757	11.2
-CHEMBL371206	O14965	13.7
-CHEMBL371206	O15075	11.1
-CHEMBL371206	O15264	11.2
-CHEMBL371206	O15530	12
-CHEMBL371206	O43293	12.1
-CHEMBL371206	O43781	12.3
-CHEMBL371206	O60674	11.9
-CHEMBL371206	O75116	13.2
-CHEMBL371206	O95819	11.1
-CHEMBL371206	O96013	11.4
-CHEMBL371206	O96017	11.9
-CHEMBL371206	P00519	12.8
-CHEMBL371206	P00533	11.8
-CHEMBL371206	P04626	11.9
-CHEMBL371206	P04629	12.5
-CHEMBL371206	P06213	11.4
-CHEMBL371206	P06239	12.9
-CHEMBL371206	P06241	12.8
-CHEMBL371206	P06493	11.3
-CHEMBL371206	P07332	12.5
-CHEMBL371206	P07333	12.9
-CHEMBL371206	P07948	13.3
-CHEMBL371206	P07949	14.5001
-CHEMBL371206	P08069	11.8
-CHEMBL371206	P08581	11.6
-CHEMBL371206	P08922	11.8
-CHEMBL371206	P10721	13.8232
-CHEMBL371206	P11309	11.1
-CHEMBL371206	P11362	13.7
-CHEMBL371206	P12931	12.1
-CHEMBL371206	P15735	11.4
-CHEMBL371206	P17612	11.2
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-CHEMBL371206	P22607	12.8
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-CHEMBL371206	P27448	11.3
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-CHEMBL371206	P29597	11.8
-CHEMBL371206	P30530	13.8001
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-CHEMBL371206	P35968	14.0926
-CHEMBL371206	P36888	13.9
-CHEMBL371206	P41743	11.4
-CHEMBL371206	P43405	11.9
-CHEMBL371206	P45983	11.6
-CHEMBL371206	P45984	11.9
-CHEMBL371206	P48729	11.8
-CHEMBL371206	P48730	11.7
-CHEMBL371206	P49137	11.2
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-CHEMBL371206	P51617	12.2
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-CHEMBL371206	P52333	11.9
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-CHEMBL371206	P53778	11.3
-CHEMBL371206	P68400	11.3
-CHEMBL371206	P78368	11.7
-CHEMBL371206	Q00535	11.1
-CHEMBL371206	Q02763	12.8698
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-CHEMBL371206	Q06187	12
-CHEMBL371206	Q08881	11.9
-CHEMBL371206	Q13131	11.9
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-CHEMBL371206	Q13464	12.5
-CHEMBL371206	Q13554	11.7
-CHEMBL371206	Q13555	12.4
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-CHEMBL371206	Q13882	11.7
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-CHEMBL371206	Q14289	11.9
-CHEMBL371206	Q14680	11.9
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-CHEMBL371206	Q16288	14
-CHEMBL371206	Q16513	11.2
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-CHEMBL371206	Q7KZI7	12.1
-CHEMBL371206	Q96GD4	14.3
-CHEMBL371206	Q96KB5	11.1
-CHEMBL371206	Q96SB4	11.2
-CHEMBL371206	Q9H2G2	12.4
-CHEMBL371206	Q9H2X6	12.8
-CHEMBL371206	Q9H4B4	12.3
-CHEMBL371206	Q9HAZ1	12.1
-CHEMBL371206	Q9HBH9	12.9
-CHEMBL371206	Q9HCP0	14.5001
-CHEMBL371206	Q9NWZ3	11.2
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-CHEMBL371206	Q9P1W9	11.9
-CHEMBL371206	Q9UM73	12
-CHEMBL371206	Q9Y6M4	11.3
-CHEMBL377408	O00311	12
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-CHEMBL377408	O14757	11.2
-CHEMBL377408	O14920	11.6
-CHEMBL377408	O14965	11.3
-CHEMBL377408	O15075	11.1
-CHEMBL377408	O15111	11.5
-CHEMBL377408	O15264	11.2
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-CHEMBL377408	O43293	12
-CHEMBL377408	O43781	11.4
-CHEMBL377408	O60674	11.7
-CHEMBL377408	O75116	11.8
-CHEMBL377408	O75582	11.8
-CHEMBL377408	O95819	11.4
-CHEMBL377408	O96013	11.4
-CHEMBL377408	O96017	11.1
-CHEMBL377408	P00519	12.3
-CHEMBL377408	P00533	11.8
-CHEMBL377408	P04626	11.9
-CHEMBL377408	P04629	11.7
-CHEMBL377408	P06213	11.4
-CHEMBL377408	P06239	11.4
-CHEMBL377408	P06241	12.2
-CHEMBL377408	P06493	11.2
-CHEMBL377408	P07333	12.3
-CHEMBL377408	P07948	11.9
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-CHEMBL377408	P08069	12.1
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-CHEMBL377408	P08631	11.6
-CHEMBL377408	P08922	11.6
-CHEMBL377408	P10721	11.9
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-CHEMBL377408	P12931	11.8
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-CHEMBL377408	P16234	11.6
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-CHEMBL377408	P28482	12.8
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-CHEMBL377408	P34947	11.5
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-CHEMBL377408	P45983	13.5397
-CHEMBL377408	P45984	14.0468
-CHEMBL377408	P48729	11.5
-CHEMBL377408	P48730	11.7
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-CHEMBL377408	P49336	11.5
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-CHEMBL377408	P52333	11.4
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-CHEMBL377408	P53778	11.3
-CHEMBL377408	P53779	14.695
-CHEMBL377408	P68400	11.3
-CHEMBL377408	P78368	11.2
-CHEMBL377408	Q00535	11.1
-CHEMBL377408	Q02750	11.6
-CHEMBL377408	Q04759	11.7
-CHEMBL377408	Q04771	11.5
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-CHEMBL377408	Q07912	11.5
-CHEMBL377408	Q08881	11.9
-CHEMBL377408	Q13131	11.1
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-CHEMBL377408	Q13464	11.6
-CHEMBL377408	Q13627	11.8
-CHEMBL377408	Q13882	11.7
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-CHEMBL377408	Q14012	11.9
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-CHEMBL377408	Q14680	12.9
-CHEMBL377408	Q15303	11.5
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-CHEMBL377408	Q7KZI7	11.3
-CHEMBL377408	Q8IU85	11.7
-CHEMBL377408	Q96GD4	11.3
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-CHEMBL377408	Q96L34	11.5
-CHEMBL377408	Q96RR4	11.7
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-CHEMBL377408	Q9H2G2	11.1
-CHEMBL377408	Q9H2X6	11.6
-CHEMBL377408	Q9H4B4	11.2
-CHEMBL377408	Q9HAZ1	11.1
-CHEMBL377408	Q9HBH9	11.1
-CHEMBL377408	Q9NWZ3	11.1
-CHEMBL377408	Q9NYL2	11.2
-CHEMBL377408	Q9P1W9	11.9
-CHEMBL377408	Q9UHD2	11.6
-CHEMBL377408	Q9UM73	11.3
-CHEMBL377408	Q9UQM7	11.6
-CHEMBL385478	O00311	15.1
-CHEMBL385478	O00444	12.4
-CHEMBL385478	O14757	11.2
-CHEMBL385478	O60674	13
-CHEMBL385478	O95819	14.5001
-CHEMBL385478	P00533	11.8
-CHEMBL385478	P04626	11.9
-CHEMBL385478	P06213	12.9
-CHEMBL385478	P06493	13.9539
-CHEMBL385478	P07333	13.1
-CHEMBL385478	P07949	12
-CHEMBL385478	P08069	11.8
-CHEMBL385478	P08581	11.6
-CHEMBL385478	P10721	12
-CHEMBL385478	P11309	12.4
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-CHEMBL385478	P17948	12.5
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-CHEMBL385478	P29597	12.6
-CHEMBL385478	P31749	11.2
-CHEMBL385478	P31751	11.2
-CHEMBL385478	P35968	12.3
-CHEMBL385478	P36888	13.5
-CHEMBL385478	P49841	13.6
-CHEMBL385478	P52333	12.9
-CHEMBL385478	P53350	11.2
-CHEMBL385478	Q08881	12.4
-CHEMBL385478	Q13882	11.7
-CHEMBL385478	Q9H2X6	14.3
-CHEMBL385478	Q9H4B4	11.2
-CHEMBL385478	Q9HBH9	13.7
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-CHEMBL385478	Q9P1W9	11.9
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-CHEMBL387971	O00311	12
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-CHEMBL387971	O15111	11.5
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-CHEMBL387971	O43293	12
-CHEMBL387971	O43781	11.3
-CHEMBL387971	O60674	11.9
-CHEMBL387971	O75116	11.2
-CHEMBL387971	O75582	11.8
-CHEMBL387971	O95819	11.8
-CHEMBL387971	O96013	11.4
-CHEMBL387971	O96017	11.6
-CHEMBL387971	P00519	12.3
-CHEMBL387971	P00533	11.8
-CHEMBL387971	P04626	11.9
-CHEMBL387971	P04629	11.7
-CHEMBL387971	P06213	11.4
-CHEMBL387971	P06239	12.8
-CHEMBL387971	P06241	12.2
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-CHEMBL387971	P07332	11.8
-CHEMBL387971	P07333	13.9
-CHEMBL387971	P07948	12.3
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-CHEMBL387971	P08069	12
-CHEMBL387971	P08581	11.6
-CHEMBL387971	P08922	11.8
-CHEMBL387971	P10721	12
-CHEMBL387971	P11309	11.1
-CHEMBL387971	P11362	11.8
-CHEMBL387971	P12931	11.9
-CHEMBL387971	P15735	11.4
-CHEMBL387971	P17612	11.2
-CHEMBL387971	P17948	15.4002
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-CHEMBL387971	P23443	11.5
-CHEMBL387971	P24941	11.2
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-CHEMBL387971	P30530	11.8
-CHEMBL387971	P31749	11.2
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-CHEMBL387971	P35968	14.1118
-CHEMBL387971	P41743	11.4
-CHEMBL387971	P43405	11.9
-CHEMBL387971	P45983	11.6
-CHEMBL387971	P45984	11.5
-CHEMBL387971	P48729	11.3
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-CHEMBL387971	P51812	11.4
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-CHEMBL387971	P52333	11.9
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-CHEMBL387971	P53778	11.3
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-CHEMBL387971	Q06187	12
-CHEMBL387971	Q08881	11.9
-CHEMBL387971	Q13131	11.3
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-CHEMBL387971	Q13188	11.2
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-CHEMBL387971	Q13555	11.4
-CHEMBL387971	Q13557	11.5
-CHEMBL387971	Q13627	11.3
-CHEMBL387971	Q13882	11.7
-CHEMBL387971	Q13976	11.8
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-CHEMBL387971	Q16513	11.2
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-CHEMBL387971	Q7KZI7	11.2
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-CHEMBL387971	Q9H2X6	11.6
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-CHEMBL402846	P06493	11.2
-CHEMBL402846	P07332	11.8
-CHEMBL402846	P07333	15.1
-CHEMBL402846	P07948	12.4
-CHEMBL402846	P07949	12.4
-CHEMBL402846	P08069	11.8
-CHEMBL402846	P08581	12.5
-CHEMBL402846	P08922	11.8
-CHEMBL402846	P10721	15.6003
-CHEMBL402846	P11309	11.1
-CHEMBL402846	P11362	11.6
-CHEMBL402846	P12931	11.8
-CHEMBL402846	P15735	11.4
-CHEMBL402846	P17612	11.2
-CHEMBL402846	P17948	14.799
-CHEMBL402846	P22607	11.8
-CHEMBL402846	P23443	12.4
-CHEMBL402846	P24941	11.2
-CHEMBL402846	P27448	11.3
-CHEMBL402846	P28482	11.2
-CHEMBL402846	P29317	12.3
-CHEMBL402846	P29597	11.8
-CHEMBL402846	P30530	14.1
-CHEMBL402846	P31749	11.2
-CHEMBL402846	P31751	11.2
-CHEMBL402846	P35968	14.4182
-CHEMBL402846	P36888	15.5001
-CHEMBL402846	P41743	11.4
-CHEMBL402846	P43405	11.9
-CHEMBL402846	P45983	11.8
-CHEMBL402846	P45984	12
-CHEMBL402846	P48729	11.8
-CHEMBL402846	P48730	12.1
-CHEMBL402846	P49137	11.2
-CHEMBL402846	P49760	11.3
-CHEMBL402846	P49841	11.3
-CHEMBL402846	P51617	11.6
-CHEMBL402846	P51812	11.6
-CHEMBL402846	P51955	11.2
-CHEMBL402846	P52333	11.9
-CHEMBL402846	P53350	11.2
-CHEMBL402846	P53667	11.2
-CHEMBL402846	P53778	11.3
-CHEMBL402846	P68400	11.3
-CHEMBL402846	P78368	12.3
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-CHEMBL402846	Q05397	11.9
-CHEMBL402846	Q06187	12
-CHEMBL402846	Q08881	11.9
-CHEMBL402846	Q13131	11.3
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-CHEMBL402846	Q13188	11.2
-CHEMBL402846	Q13464	12
-CHEMBL402846	Q13554	11.2
-CHEMBL402846	Q13555	11.3
-CHEMBL402846	Q13557	11.3
-CHEMBL402846	Q13627	12.6
-CHEMBL402846	Q13882	11.7
-CHEMBL402846	Q13976	11.8
-CHEMBL402846	Q14012	11.3
-CHEMBL402846	Q14289	11.9
-CHEMBL402846	Q14680	11.9
-CHEMBL402846	Q15303	11.5
-CHEMBL402846	Q16288	12.9
-CHEMBL402846	Q16513	11.2
-CHEMBL402846	Q16620	11.8
-CHEMBL402846	Q16644	11.1
-CHEMBL402846	Q7KZI7	11.2
-CHEMBL402846	Q96GD4	12.5
-CHEMBL402846	Q96KB5	11.1
-CHEMBL402846	Q96SB4	11.3
-CHEMBL402846	Q9H2G2	11.6
-CHEMBL402846	Q9H2X6	11.6
-CHEMBL402846	Q9H4B4	11.3
-CHEMBL402846	Q9HAZ1	12
-CHEMBL402846	Q9HBH9	11.8
-CHEMBL402846	Q9HCP0	12.1
-CHEMBL402846	Q9NWZ3	11.2
-CHEMBL402846	Q9NYL2	11.5
-CHEMBL402846	Q9P1W9	11.9
-CHEMBL402846	Q9UM73	12.6
-CHEMBL402846	Q9Y6M4	11.9
-CHEMBL404367	O00311	12
-CHEMBL404367	O00444	11.8
-CHEMBL404367	O14757	11.2
-CHEMBL404367	O14920	11.6
-CHEMBL404367	O14965	12.1
-CHEMBL404367	O15075	11.1
-CHEMBL404367	O15111	11.5
-CHEMBL404367	O15264	11.4
-CHEMBL404367	O15530	11.5
-CHEMBL404367	O43293	12
-CHEMBL404367	O43781	11.6
-CHEMBL404367	O60674	11.9
-CHEMBL404367	O75116	12.6
-CHEMBL404367	O75582	11.9
-CHEMBL404367	O95819	12.1
-CHEMBL404367	O96013	11.4
-CHEMBL404367	O96017	11.4
-CHEMBL404367	P00519	12.3
-CHEMBL404367	P00533	11.8
-CHEMBL404367	P04626	11.9
-CHEMBL404367	P04629	11.8
-CHEMBL404367	P06213	11.4
-CHEMBL404367	P06239	11.9
-CHEMBL404367	P06241	11.9316
-CHEMBL404367	P06493	11.2
-CHEMBL404367	P07332	11.8
-CHEMBL404367	P07333	14.8092
-CHEMBL404367	P07948	12.3
-CHEMBL404367	P07949	12.5
-CHEMBL404367	P08069	11.8
-CHEMBL404367	P08581	12.4
-CHEMBL404367	P08922	11.8
-CHEMBL404367	P10721	14.2828
-CHEMBL404367	P11309	11.1
-CHEMBL404367	P11362	11.8
-CHEMBL404367	P12931	11.4624
-CHEMBL404367	P15735	11.4
-CHEMBL404367	P17612	11.2
-CHEMBL404367	P17948	14.5667
-CHEMBL404367	P22607	11.8
-CHEMBL404367	P23443	12.5
-CHEMBL404367	P24941	11.2
-CHEMBL404367	P27448	11.3
-CHEMBL404367	P28482	11.2
-CHEMBL404367	P29317	12.2
-CHEMBL404367	P29597	11.8
-CHEMBL404367	P30530	14
-CHEMBL404367	P31749	11.2
-CHEMBL404367	P31751	11.2
-CHEMBL404367	P35968	14.71
-CHEMBL404367	P36888	14.6676
-CHEMBL404367	P41743	11.4
-CHEMBL404367	P43405	11.9
-CHEMBL404367	P45983	11.9
-CHEMBL404367	P45984	11.9
-CHEMBL404367	P48729	11.9
-CHEMBL404367	P48730	12.3
-CHEMBL404367	P49137	11.2
-CHEMBL404367	P49760	11.8
-CHEMBL404367	P49841	11.3
-CHEMBL404367	P51617	11.5
-CHEMBL404367	P51812	11.6
-CHEMBL404367	P51955	11.6
-CHEMBL404367	P52333	11.9
-CHEMBL404367	P53350	11.2
-CHEMBL404367	P53667	11.8
-CHEMBL404367	P53778	11.3
-CHEMBL404367	P68400	11.3
-CHEMBL404367	P78368	12.5
-CHEMBL404367	Q00535	11.1
-CHEMBL404367	Q05397	11.9
-CHEMBL404367	Q06187	12
-CHEMBL404367	Q08881	11.9
-CHEMBL404367	Q13131	11.3
-CHEMBL404367	Q13153	11.1
-CHEMBL404367	Q13188	11.3
-CHEMBL404367	Q13464	12.2
-CHEMBL404367	Q13554	11.2
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-CHEMBL404367	Q13557	11.3
-CHEMBL404367	Q13627	12.5
-CHEMBL404367	Q13882	11.7
-CHEMBL404367	Q13976	11.8
-CHEMBL404367	Q14012	11.3
-CHEMBL404367	Q14289	11.9
-CHEMBL404367	Q14680	11.9
-CHEMBL404367	Q15303	11.5
-CHEMBL404367	Q16288	13.1
-CHEMBL404367	Q16513	11.2
-CHEMBL404367	Q16620	11.6
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-CHEMBL404367	Q7KZI7	11.2
-CHEMBL404367	Q96GD4	12.6
-CHEMBL404367	Q96KB5	11.1
-CHEMBL404367	Q96SB4	11.2
-CHEMBL404367	Q9H2G2	11.6
-CHEMBL404367	Q9H2X6	11.6
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-CHEMBL404367	Q9HBH9	11.9
-CHEMBL404367	Q9HCP0	12.2
-CHEMBL404367	Q9NWZ3	11.7
-CHEMBL404367	Q9NYL2	11.7
-CHEMBL404367	Q9P1W9	11.9
-CHEMBL404367	Q9UM73	12
-CHEMBL404367	Q9Y6M4	12.2
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-CHEMBL411903	O14965	13.7
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-CHEMBL411903	O43293	12.2
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-CHEMBL411903	O75116	12.6
-CHEMBL411903	O75582	12
-CHEMBL411903	O95819	13
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-CHEMBL411903	P04629	14.6003
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-CHEMBL411903	P10721	14.0657
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-CHEMBL411903	P11362	11.5
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-CHEMBL411903	P17948	15.3
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-CHEMBL411903	P36888	14.9388
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-CHEMBL411903	P49760	12.4
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-CHEMBL411903	Q13627	11.9
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-CHEMBL411903	Q13976	12
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-CHEMBL411903	Q14289	13.8001
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-CHEMBL411903	Q15303	11.5
-CHEMBL411903	Q16513	11.3
-CHEMBL411903	Q16620	14.5001
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-CHEMBL411903	Q7KZI7	11.5
-CHEMBL411903	Q96GD4	14.5001
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-CHEMBL411903	Q9H2G2	12.9
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-CHEMBL411903	Q9HBH9	13.7
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-CHEMBL411903	Q9NWZ3	11.3
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-CHEMBL411903	Q9P1W9	11.9
-CHEMBL411903	Q9UM73	14.5001
-CHEMBL411903	Q9Y6M4	11.3
-CHEMBL412142	O00311	12
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-CHEMBL412142	O14757	11.2
-CHEMBL412142	O14920	11.6
-CHEMBL412142	O14965	11.6
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-CHEMBL412142	O43293	12
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-CHEMBL412142	P06493	11.2801
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-CHEMBL412142	P07948	11.9
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-CHEMBL412142	P49760	11.2
-CHEMBL412142	P49841	14.1363
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-CHEMBL412142	Q14680	11.9
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-CHEMBL412142	Q96RG2	11.9
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-CHEMBL412142	Q9H2X6	11.6
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-CHEMBL412142	Q9HAZ1	11.9
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-CHEMBL412142	Q9HCP0	11.6
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-CHEMBL412142	Q9P1W9	11.9
-CHEMBL412142	Q9UM73	12
-CHEMBL41783	O00311	12
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-CHEMBL41783	P07948	11.9
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-CHEMBL41783	P41743	11.4
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-CHEMBL41783	P45983	11.6
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-CHEMBL41783	P49760	12.6
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-CHEMBL41783	P51617	11.2
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-CHEMBL41783	P52333	11.9
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-CHEMBL41783	Q00535	12.1
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-CHEMBL41783	Q06187	12
-CHEMBL41783	Q08881	11.9
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-CHEMBL41783	Q13627	12.6
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-CHEMBL41783	Q7KZI7	11.2
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-CHEMBL41783	Q9HAZ1	12.8
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-CHEMBL41783	Q9HCP0	11.8
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-CHEMBL41783	Q9P1W9	11.9
-CHEMBL41783	Q9UM73	12
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-CHEMBL468280	Q13976	11.8
-CHEMBL468280	Q14012	11.3
-CHEMBL468280	Q14289	11.9
-CHEMBL468280	Q14680	11.9
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-CHEMBL468280	Q96SB4	11.2
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-CHEMBL468280	Q9H2X6	11.6
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-CHEMBL468280	Q9HCP0	11.3
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-CHEMBL468280	Q9Y6M4	11.3
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-CHEMBL474432	O43293	14.7003
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-CHEMBL474432	P10721	12
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-CHEMBL474432	Q9H2X6	11.6
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-CHEMBL474432	Q9HBH9	11.1
-CHEMBL474432	Q9HCP0	11.7
-CHEMBL474432	Q9NWZ3	14
-CHEMBL474432	Q9NYL2	11.2
-CHEMBL474432	Q9P1W9	11.9
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-CHEMBL481491	O14965	11.9
-CHEMBL481491	O15075	11.1
-CHEMBL481491	O15264	11.2
-CHEMBL481491	O15530	11.5
-CHEMBL481491	O43293	12
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-CHEMBL481491	O75116	11.2
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-CHEMBL483158	P49336	11.6
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-CHEMBL483158	Q13976	11.8
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-CHEMBL483158	Q16288	12.5
-CHEMBL483158	Q16513	11.2
-CHEMBL483158	Q16539	11.5
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-CHEMBL483158	Q8IU85	11.7
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-CHEMBL484390	P45984	11.5
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-CHEMBL508928	P12931	13.8001
-CHEMBL508928	P15735	11.4
-CHEMBL508928	P17612	11.2
-CHEMBL508928	P17948	15.1
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-CHEMBL508928	P24941	11.2
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-CHEMBL508928	P29317	13.2
-CHEMBL508928	P29597	11.8
-CHEMBL508928	P30530	13.7
-CHEMBL508928	P31749	11.2
-CHEMBL508928	P31751	11.2
-CHEMBL508928	P35968	14.799
-CHEMBL508928	P41743	11.4
-CHEMBL508928	P43405	12.5
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-CHEMBL508928	P45984	11.5
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-CHEMBL508928	P48730	11.8
-CHEMBL508928	P49137	11.2
-CHEMBL508928	P49760	11.2
-CHEMBL508928	P49841	11.3
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-CHEMBL508928	P53667	12.9
-CHEMBL508928	P53778	11.3
-CHEMBL508928	P68400	11.3
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-CHEMBL508928	Q05397	11.9
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-CHEMBL508928	Q13554	11.2
-CHEMBL508928	Q13555	11.7
-CHEMBL508928	Q13557	11.6
-CHEMBL508928	Q13627	12
-CHEMBL508928	Q13882	12.4
-CHEMBL508928	Q13976	11.8
-CHEMBL508928	Q14012	11.3
-CHEMBL508928	Q14289	11.9
-CHEMBL508928	Q14680	12.3
-CHEMBL508928	Q15303	11.5
-CHEMBL508928	Q16288	14.4002
-CHEMBL508928	Q16513	11.2
-CHEMBL508928	Q16620	12.9
-CHEMBL508928	Q16644	11.2
-CHEMBL508928	Q7KZI7	11.3
-CHEMBL508928	Q96GD4	13.9
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-CHEMBL508928	Q96SB4	11.2
-CHEMBL508928	Q9H2G2	12.3
-CHEMBL508928	Q9H2X6	12.7
-CHEMBL508928	Q9H4B4	11.2
-CHEMBL508928	Q9HAZ1	12.8
-CHEMBL508928	Q9HBH9	12.1
-CHEMBL508928	Q9HCP0	11.3
-CHEMBL508928	Q9NWZ3	11.3
-CHEMBL508928	Q9NYL2	12.1
-CHEMBL508928	Q9P1W9	11.9
-CHEMBL508928	Q9UM73	11.7
-CHEMBL508928	Q9Y6M4	11.3
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-CHEMBL50894	O00444	12.9
-CHEMBL50894	O14757	11.9
-CHEMBL50894	O14920	11.8
-CHEMBL50894	O14965	11.8
-CHEMBL50894	O15075	11.1
-CHEMBL50894	O15111	11.5
-CHEMBL50894	O15264	11.2
-CHEMBL50894	O15530	13
-CHEMBL50894	O43293	11.6
-CHEMBL50894	O43781	11.3
-CHEMBL50894	O60674	11.9
-CHEMBL50894	O75116	11.8
-CHEMBL50894	O75582	11.9
-CHEMBL50894	O95819	13.5
-CHEMBL50894	O96013	12.2
-CHEMBL50894	O96017	13.8001
-CHEMBL50894	P00519	11.9
-CHEMBL50894	P00533	12.1
-CHEMBL50894	P04626	11.9
-CHEMBL50894	P04629	11.7
-CHEMBL50894	P06213	11.4
-CHEMBL50894	P06239	11.6
-CHEMBL50894	P06241	11.6
-CHEMBL50894	P06493	13.6805
-CHEMBL50894	P07333	12.1
-CHEMBL50894	P07948	12.4
-CHEMBL50894	P07949	11.8
-CHEMBL50894	P08069	11.8
-CHEMBL50894	P08581	11.8
-CHEMBL50894	P10721	12
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-CHEMBL50894	P11362	11.5
-CHEMBL50894	P11802	11.1
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-CHEMBL50894	P15735	12
-CHEMBL50894	P16234	11.7
-CHEMBL50894	P17612	11.5
-CHEMBL50894	P17948	11.8
-CHEMBL50894	P22607	11.8
-CHEMBL50894	P23443	11.5
-CHEMBL50894	P24941	13.9817
-CHEMBL50894	P27448	12.3
-CHEMBL50894	P28482	11.7
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-CHEMBL50894	P29597	11.8
-CHEMBL50894	P30530	11.8
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-CHEMBL50894	P31751	11.2
-CHEMBL50894	P34947	11.5
-CHEMBL50894	P35968	11.9
-CHEMBL50894	P36507	11.5
-CHEMBL50894	P36888	11.7
-CHEMBL50894	P45983	11.5
-CHEMBL50894	P45984	11.5
-CHEMBL50894	P48729	11.3
-CHEMBL50894	P48730	11.2
-CHEMBL50894	P49137	11.2
-CHEMBL50894	P49336	12.2
-CHEMBL50894	P49760	11.3
-CHEMBL50894	P49841	14.5296
-CHEMBL50894	P50613	11.5
-CHEMBL50894	P50750	14
-CHEMBL50894	P51617	12.2
-CHEMBL50894	P51812	11.4
-CHEMBL50894	P51955	11.3
-CHEMBL50894	P52333	11.7
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-CHEMBL50894	P53778	11.3
-CHEMBL50894	P68400	12.5
-CHEMBL50894	P78368	11.5
-CHEMBL50894	Q00535	13.7887
-CHEMBL50894	Q02750	11.6
-CHEMBL50894	Q04759	11.7
-CHEMBL50894	Q04771	13.3
-CHEMBL50894	Q04912	12.1
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-CHEMBL50894	Q06187	11.3
-CHEMBL50894	Q07912	11.5
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-CHEMBL50894	Q13131	11.9
-CHEMBL50894	Q13153	11.1
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-CHEMBL50894	Q13464	11.9
-CHEMBL50894	Q13554	11.2
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-CHEMBL50894	Q16539	11.5
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-CHEMBL50894	Q8IU85	11.7
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-CHEMBL50894	Q9HAZ1	12
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-CHEMBL50894	Q9UHD2	11.6
-CHEMBL50894	Q9UM73	11.5
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-CHEMBL514499	O14965	11.5528
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-CHEMBL514499	Q13976	12.6
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-CHEMBL514499	Q9H4B4	14.2729
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-CHEMBL519697	O00311	12
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-CHEMBL519697	Q9NWZ3	11.5
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-CHEMBL519697	Q9Y6M4	11.7
-CHEMBL524266	O00311	14.799
-CHEMBL524266	O14757	11.4979
-CHEMBL524266	O14965	11.4979
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-CHEMBL524266	P00519	11.4979
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-CHEMBL524266	P05771	12.0397
-CHEMBL524266	P06213	11.4979
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-CHEMBL524266	P10721	11.4979
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-CHEMBL524266	P28482	12.1726
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-CHEMBL524266	P49137	12.3924
-CHEMBL524266	P49841	12.9356
-CHEMBL524266	P50750	13.6528
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-CHEMBL526133	O00311	14.3038
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-CHEMBL526133	O43293	13.4
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-CHEMBL526133	Q13555	11.3
-CHEMBL526133	Q13557	11.3
-CHEMBL526133	Q13627	13.9
-CHEMBL526133	Q13976	11.8
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-CHEMBL526133	Q14680	11.9
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-CHEMBL526133	Q16620	11.4
-CHEMBL526133	Q16644	11.1
-CHEMBL526133	Q7KZI7	11.2
-CHEMBL526133	Q96GD4	11.9
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-CHEMBL526133	Q96SB4	11.2
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-CHEMBL526133	Q9H2X6	12.9
-CHEMBL526133	Q9H4B4	12
-CHEMBL526133	Q9HAZ1	13.3
-CHEMBL526133	Q9HBH9	11.5
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-CHEMBL526133	Q9NWZ3	11.1
-CHEMBL526133	Q9NYL2	11.2
-CHEMBL526133	Q9P1W9	11.9
-CHEMBL526133	Q9UM73	12
-CHEMBL526133	Q9Y6M4	11.9
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-CHEMBL539474	O15530	12.7
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-CHEMBL539474	P49137	12.7
-CHEMBL539474	P49760	11.2
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-CHEMBL539474	Q08881	11.9
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-CHEMBL539474	Q96SB4	11.9
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-CHEMBL539474	Q9H2X6	12.5
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-CHEMBL539474	Q9HBH9	11.5
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-CHEMBL560813	O43293	12
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-CHEMBL560813	O75116	11.2
-CHEMBL560813	O75582	11.8
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-CHEMBL1240545	P35968	11.0586
-CHEMBL1240545	P54760	10.1
-CHEMBL1240553	P00519	12.1
-CHEMBL1240553	P00533	11.5815
-CHEMBL1240553	P08631	13.0318
-CHEMBL1240553	P12931	12.8447
-CHEMBL1240553	P35968	11.8721
-CHEMBL1240553	P54760	11.9239
-CHEMBL1240554	P00519	12.1706
-CHEMBL1240554	P00533	11.9539
-CHEMBL1240554	P08631	12.6452
-CHEMBL1240554	P12931	12.9477
-CHEMBL1240554	P35968	11.784
-CHEMBL1240554	P54760	12.441
-CHEMBL1240565	P00519	12.6086
-CHEMBL1240565	P00533	10.9239
-CHEMBL1240565	P08631	12.4768
-CHEMBL1240565	P12931	12.4565
-CHEMBL1240565	P35968	12.1269
-CHEMBL1240565	P54760	11.6376
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-CHEMBL1240566	P00533	11.6376
-CHEMBL1240566	P08631	12.7576
-CHEMBL1240566	P12931	12.7021
-CHEMBL1240566	P35968	11.0586
-CHEMBL1240566	P54760	11.401
-CHEMBL1241241	P00519	11.8696
-CHEMBL1241241	P00533	12.1353
-CHEMBL1241241	P08631	13.4279
-CHEMBL1241241	P12931	13.2249
-CHEMBL1241241	P35968	11.9386
-CHEMBL1241241	P54760	12.0101
-CHEMBL1241270	P00519	12.3518
-CHEMBL1241270	P00533	11.0066
-CHEMBL1241270	P08631	13.2079
-CHEMBL1241270	P12931	12.8852
-CHEMBL1241270	P35968	12.7253
-CHEMBL1241270	P54760	10.8375
-CHEMBL1241271	P00519	12.7326
-CHEMBL1241271	P00533	10.8212
-CHEMBL1241271	P08631	13.2871
-CHEMBL1241271	P12931	13.1177
-CHEMBL1241271	P35968	12.921
-CHEMBL1241271	P54760	11.1491
-CHEMBL1241299	P00519	13.0626
-CHEMBL1241299	P00533	10.1
-CHEMBL1241299	P08631	13.7198
-CHEMBL1241299	P12931	13.3147
-CHEMBL1241299	P35968	11.6229
-CHEMBL1241299	P54760	11.3366
-CHEMBL1241300	P00519	12.2057
-CHEMBL1241300	P00533	10.1
-CHEMBL1241300	P08631	12.3048
-CHEMBL1241300	P12931	12.4107
-CHEMBL1241300	P35968	12.0747
-CHEMBL1241300	P54760	10.5191
-CHEMBL1241301	P00519	12.3757
-CHEMBL1241301	P00533	10.1
-CHEMBL1241301	P08631	12.2002
-CHEMBL1241301	P12931	12.3924
-CHEMBL1241301	P54760	11.2379
-CHEMBL1241390	P00519	10.5949
-CHEMBL1241390	P00533	10.1
-CHEMBL1241390	P08631	11.1362
-CHEMBL1241390	P12931	11.1605
-CHEMBL1241390	P35968	10.1
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-CHEMBL1241391	P00519	10.401
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-CHEMBL1241391	P08631	10.9861
-CHEMBL1241391	P12931	10.401
-CHEMBL1241391	P35968	10.1
-CHEMBL1241391	P54760	10.1
-CHEMBL1241439	P00519	11.4468
-CHEMBL1241439	P00533	11.3248
-CHEMBL1241439	P08631	11.4565
-CHEMBL1241439	P12931	11.384
-CHEMBL1241439	P35968	12.0914
-CHEMBL1241439	P54760	10.8696
-CHEMBL1241481	P00519	14.1
-CHEMBL1241481	P00533	12.8696
-CHEMBL1241481	P08631	15.1
-CHEMBL1241481	P12931	15.1
-CHEMBL1241481	P35968	11.7517
-CHEMBL1241481	P54760	10.401
-CHEMBL1241482	P00519	12.348
-CHEMBL1241482	P00533	10.1
-CHEMBL1241482	P08631	12.2463
-CHEMBL1241482	P12931	13.4768
-CHEMBL1241482	P35968	10.1
-CHEMBL1241482	P54760	10.1
-CHEMBL1241483	P00519	12.3534
-CHEMBL1241483	P00533	11.5134
-CHEMBL1241483	P08631	13.5318
-CHEMBL1241483	P12931	13.1088
-CHEMBL1241483	P35968	10.1
-CHEMBL1241483	P54760	12.7126
-CHEMBL1241484	P00519	14.3596
-CHEMBL1241484	P00533	12.9013
-CHEMBL1241484	P08631	14.799
-CHEMBL1241484	P12931	14.4979
-CHEMBL1241484	P35968	13.799
-CHEMBL1241484	P54760	13.0747
-CHEMBL1241485	P00519	12.685
-CHEMBL1241485	P00533	11.5145
-CHEMBL1241485	P08631	13.5318
-CHEMBL1241485	P12931	13.7383
-CHEMBL1241485	P35968	11.685
-CHEMBL1241485	P54760	11.68
-CHEMBL1241486	P00519	11.1605
-CHEMBL1241486	P00533	11.3741
-CHEMBL1241486	P08631	12.3464
-CHEMBL1241486	P12931	12.5672
-CHEMBL1241486	P35968	12.8122
-CHEMBL1241486	P54760	11.0586
-CHEMBL1241487	P00519	13.0469
-CHEMBL1241487	P00533	13.5815
-CHEMBL1241487	P08631	13.9861
-CHEMBL1241487	P12931	14.0586
-CHEMBL1241487	P35968	12.3472
-CHEMBL1241487	P54760	12.2169
-CHEMBL1241490	P00519	12.3692
-CHEMBL1241490	P00533	12.1159
-CHEMBL1241490	P08631	13.141
-CHEMBL1241490	P12931	12.7234
-CHEMBL1241490	P35968	11.6376
-CHEMBL1241490	P54760	12.2707
-CHEMBL1241491	P00519	12.1491
-CHEMBL1241491	P00533	12.3403
-CHEMBL1241491	P08631	13.3518
-CHEMBL1241491	P12931	12.9539
-CHEMBL1241491	P35968	12.0136
-CHEMBL1241491	P54760	12.5202
-CHEMBL1241492	P00519	10.9861
-CHEMBL1241492	P00533	11.1809
-CHEMBL1241492	P08631	11.9861
-CHEMBL1241492	P12931	11.6229
-CHEMBL1241492	P35968	10.1
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-CHEMBL1241578	P00519	14.4389
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-CHEMBL1241578	P08631	14.4979
-CHEMBL1241578	P12931	14.1
-CHEMBL1241578	P35968	13.3596
-CHEMBL1241578	P54760	12.7576
-CHEMBL1241579	P00519	12.9861
-CHEMBL1241579	P00533	11.4188
-CHEMBL1241579	P08631	13.5815
-CHEMBL1241579	P12931	13.2367
-CHEMBL1241579	P35968	12.3565
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-CHEMBL1241580	P08631	14.3366
-CHEMBL1241580	P12931	14.0586
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-CHEMBL1241580	P54760	11.9239
-CHEMBL1241581	P00519	13.685
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-CHEMBL1241581	P08631	14.799
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-CHEMBL1241581	P35968	12.2238
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-CHEMBL1241582	P00519	11.8447
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-CHEMBL1241582	P08631	11.7198
-CHEMBL1241582	P12931	12.3757
-CHEMBL1241582	P35968	10.1
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-CHEMBL1241587	P08631	12.1511
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-CHEMBL1241588	P00519	11.9861
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-CHEMBL1241588	P08631	12.1
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-CHEMBL1241677	P08631	13.799
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-CHEMBL1241677	P35968	12.8595
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-CHEMBL1241768	P00533	11.9013
-CHEMBL1241768	P08631	14.1555
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-CHEMBL1241683	P35968	12.1177
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-CHEMBL1241684	P08631	11.0208
-CHEMBL1241684	P12931	11.0208
-CHEMBL1241684	P35968	11.8852
-CHEMBL1241684	P54760	10.7576
-CHEMBL1241767	P00519	10.6353
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-CHEMBL1241767	P12931	10.8696
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-CHEMBL1241768	P08631	14.1969
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-CHEMBL1241768	P35968	13.0872
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-CHEMBL1241769	P08631	12.5841
-CHEMBL1241769	P12931	13.1177
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-CHEMBL1241769	P54760	11.1942
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-CHEMBL1241770	P35968	12.4615
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-CHEMBL1241943	P00519	11.9928
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-CHEMBL1241943	P12931	12.9416
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-CHEMBL1241948	P08631	11.5437
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-CHEMBL1241950	P12931	12.1969
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-CHEMBL1242024	P00519	13.2549
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-CHEMBL1242034	P12931	11.6686
-CHEMBL1242034	P35968	11.2549
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-CHEMBL1242109	P00533	11.8773
-CHEMBL1242109	P08631	13.8212
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-CHEMBL1242110	P35968	11.8799
-CHEMBL1242110	P54760	12.3472
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-CHEMBL1242203	P12931	12.718
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-CHEMBL1242286	P00533	11.4645
-CHEMBL1242286	P08631	13.5685
-CHEMBL1242286	P12931	13.2427
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-CHEMBL1979318	O15075	11.1
-CHEMBL1979318	O15264	11.2
-CHEMBL1979318	O15530	11.5
-CHEMBL1979318	O43781	11.3
-CHEMBL1979318	O75116	11.2
-CHEMBL1979318	O95819	11.1
-CHEMBL1979318	O96013	11.4
-CHEMBL1979318	P04629	11.7
-CHEMBL1979318	P06213	11.4
-CHEMBL1979318	P06239	11.7
-CHEMBL1979318	P06493	11.2
-CHEMBL1979318	P07333	11.7
-CHEMBL1979318	P08581	11.6
-CHEMBL1979318	P08922	12.3
-CHEMBL1979318	P11309	11.1
-CHEMBL1979318	P11362	11.4
-CHEMBL1979318	P15735	11.4
-CHEMBL1979318	P17612	11.2
-CHEMBL1979318	P17948	12.8
-CHEMBL1979318	P23443	11.3
-CHEMBL1979318	P24941	11.2
-CHEMBL1979318	P27448	11.6
-CHEMBL1979318	P28482	11.2
-CHEMBL1979318	P29317	11.6
-CHEMBL1979318	P30530	11.8
-CHEMBL1979318	P31749	11.2
-CHEMBL1979318	P31751	11.2
-CHEMBL1979318	P35968	11.6
-CHEMBL1979318	P36888	12.6
-CHEMBL1979318	P41743	11.4
-CHEMBL1979318	P45983	11.6
-CHEMBL1979318	P45984	11.5
-CHEMBL1979318	P48729	11.3
-CHEMBL1979318	P48730	11.2
-CHEMBL1979318	P49137	11.2
-CHEMBL1979318	P49760	11.4
-CHEMBL1979318	P49841	11.6
-CHEMBL1979318	P51617	11.2
-CHEMBL1979318	P51812	11.2
-CHEMBL1979318	P51955	11.1
-CHEMBL1979318	P53350	11.2
-CHEMBL1979318	P53667	11.1
-CHEMBL1979318	P53778	11.3
-CHEMBL1979318	P68400	11.3
-CHEMBL1979318	P78368	11.2
-CHEMBL1979318	Q00535	11.5
-CHEMBL1979318	Q13153	11.1
-CHEMBL1979318	Q13188	11.2
-CHEMBL1979318	Q13464	11.1
-CHEMBL1979318	Q13554	11.2
-CHEMBL1979318	Q13555	11.3
-CHEMBL1979318	Q13557	11.3
-CHEMBL1979318	Q13627	11.3
-CHEMBL1979318	Q13882	11.7
-CHEMBL1979318	Q14012	11.3
-CHEMBL1979318	Q15303	11.5
-CHEMBL1979318	Q16513	11.2
-CHEMBL1979318	Q16620	11.4
-CHEMBL1979318	Q16644	11.1
-CHEMBL1979318	Q7KZI7	11.2
-CHEMBL1979318	Q96GD4	11.3
-CHEMBL1979318	Q96KB5	11.1
-CHEMBL1979318	Q96SB4	11.2
-CHEMBL1979318	Q9H2G2	11.6
-CHEMBL1979318	Q9H2X6	11.6
-CHEMBL1979318	Q9H4B4	11.2
-CHEMBL1979318	Q9HAZ1	11.1
-CHEMBL1979318	Q9HBH9	11.1
-CHEMBL1979318	Q9HCP0	11.3
-CHEMBL1979318	Q9NWZ3	11.1
-CHEMBL1979318	Q9NYL2	11.2
-CHEMBL1979318	Q9Y6M4	11.3
-CHEMBL1980995	O00444	14.2002
-CHEMBL1980995	O14757	14.7003
-CHEMBL1980995	O14920	12.7
-CHEMBL1980995	O14965	14.7003
-CHEMBL1980995	O15111	13.4
-CHEMBL1980995	O15264	12.8
-CHEMBL1980995	O15530	14.9996
-CHEMBL1980995	O43293	14.799
-CHEMBL1980995	O60674	15.2002
-CHEMBL1980995	O75116	15.4002
-CHEMBL1980995	O95819	14.9013
-CHEMBL1980995	O96013	14.2002
-CHEMBL1980995	O96017	14.1
-CHEMBL1980995	P00519	13.1
-CHEMBL1980995	P00533	13.7
-CHEMBL1980995	P04626	13.6
-CHEMBL1980995	P04629	14.3
-CHEMBL1980995	P06213	14
-CHEMBL1980995	P06239	13.7
-CHEMBL1980995	P06241	13.4
-CHEMBL1980995	P06493	14.5001
-CHEMBL1980995	P07333	14.2002
-CHEMBL1980995	P07948	14.3
-CHEMBL1980995	P07949	14.7003
-CHEMBL1980995	P08069	13.7
-CHEMBL1980995	P08581	13.1
-CHEMBL1980995	P08631	14.4002
-CHEMBL1980995	P08922	15.4002
-CHEMBL1980995	P10721	12.9
-CHEMBL1980995	P11309	11.6
-CHEMBL1980995	P11362	13.5
-CHEMBL1980995	P12931	13.8001
-CHEMBL1980995	P16234	14.2002
-CHEMBL1980995	P17612	15.2002
-CHEMBL1980995	P17948	14.4002
-CHEMBL1980995	P22607	13.5
-CHEMBL1980995	P23443	14.4002
-CHEMBL1980995	P27448	15.5001
-CHEMBL1980995	P28482	12.4
-CHEMBL1980995	P29317	12.7
-CHEMBL1980995	P30291	11.8
-CHEMBL1980995	P31749	14.7003
-CHEMBL1980995	P31751	14.1
-CHEMBL1980995	P34947	13.7
-CHEMBL1980995	P35968	14.3
-CHEMBL1980995	P36507	12.3
-CHEMBL1980995	P36888	14
-CHEMBL1980995	P43405	14.6003
-CHEMBL1980995	P45983	13.1
-CHEMBL1980995	P45984	11.8
-CHEMBL1980995	P48729	12
-CHEMBL1980995	P48730	11.7
-CHEMBL1980995	P49137	13.2
-CHEMBL1980995	P49336	13.8001
-CHEMBL1980995	P49760	13.8001
-CHEMBL1980995	P49841	13.6
-CHEMBL1980995	P50613	13.3
-CHEMBL1980995	P50750	14
-CHEMBL1980995	P51812	14.9013
-CHEMBL1980995	P51955	11.7
-CHEMBL1980995	P52333	14.799
-CHEMBL1980995	P53350	12
-CHEMBL1980995	P53667	13.1
-CHEMBL1980995	P53778	12.8
-CHEMBL1980995	P53779	13.4
-CHEMBL1980995	P68400	11.9
-CHEMBL1980995	Q00535	14.5001
-CHEMBL1980995	Q02750	14.3
-CHEMBL1980995	Q04759	14.799
-CHEMBL1980995	Q04771	13.3
-CHEMBL1980995	Q04912	15.7003
-CHEMBL1980995	Q05397	13.1
-CHEMBL1980995	Q06187	13.2
-CHEMBL1980995	Q07912	14.9013
-CHEMBL1980995	Q08881	14.2002
-CHEMBL1980995	Q13131	15.6003
-CHEMBL1980995	Q13153	14.4002
-CHEMBL1980995	Q13188	15.5001
-CHEMBL1980995	Q13464	15.2002
-CHEMBL1980995	Q13627	14.7003
-CHEMBL1980995	Q14012	14
-CHEMBL1980995	Q14680	15.6003
-CHEMBL1980995	Q15303	12.7
-CHEMBL1980995	Q16288	14.799
-CHEMBL1980995	Q16513	15.2002
-CHEMBL1980995	Q16539	11.5
-CHEMBL1980995	Q16620	15.2002
-CHEMBL1980995	Q16644	11.5
-CHEMBL1980995	Q7KZI7	14.2002
-CHEMBL1980995	Q8IU85	14.5001
-CHEMBL1980995	Q96GD4	14.799
-CHEMBL1980995	Q96L34	15.2002
-CHEMBL1980995	Q96RR4	15.799
-CHEMBL1980995	Q9H2X6	13
-CHEMBL1980995	Q9H4B4	11.8
-CHEMBL1980995	Q9HAZ1	14.799
-CHEMBL1980995	Q9NWZ3	14.1
-CHEMBL1980995	Q9P1W9	14.6003
-CHEMBL1980995	Q9UHD2	14.9996
-CHEMBL1980995	Q9UM73	14.4002
-CHEMBL1980995	Q9UQM7	14.6003
-CHEMBL1982992	O00444	11.5
-CHEMBL1982992	O14757	11.2
-CHEMBL1982992	O14965	11.9
-CHEMBL1982992	O15075	11.1
-CHEMBL1982992	O15264	11.2
-CHEMBL1982992	O15530	11.5
-CHEMBL1982992	O43293	12
-CHEMBL1982992	O43781	12
-CHEMBL1982992	O60674	11.9
-CHEMBL1982992	O75116	11.2
-CHEMBL1982992	O75582	11.8
-CHEMBL1982992	O95819	11.8
-CHEMBL1982992	O96013	11.4
-CHEMBL1982992	O96017	11.9
-CHEMBL1982992	P00533	12.9
-CHEMBL1982992	P04626	11.9
-CHEMBL1982992	P04629	11.7
-CHEMBL1982992	P06213	11.4
-CHEMBL1982992	P06239	11.7
-CHEMBL1982992	P06493	11.4
-CHEMBL1982992	P07332	11.8
-CHEMBL1982992	P07333	11.7
-CHEMBL1982992	P07948	11.9
-CHEMBL1982992	P07949	12.8
-CHEMBL1982992	P08069	11.8
-CHEMBL1982992	P08581	11.6
-CHEMBL1982992	P08922	11.8
-CHEMBL1982992	P11309	11.6
-CHEMBL1982992	P11362	11.4
-CHEMBL1982992	P12931	11.8
-CHEMBL1982992	P15735	11.4
-CHEMBL1982992	P17612	11.3
-CHEMBL1982992	P22607	11.8
-CHEMBL1982992	P23443	11.3
-CHEMBL1982992	P24941	11.2
-CHEMBL1982992	P27448	11.3
-CHEMBL1982992	P28482	11.2
-CHEMBL1982992	P29317	11.6
-CHEMBL1982992	P29597	11.8
-CHEMBL1982992	P30530	11.8
-CHEMBL1982992	P31749	11.2
-CHEMBL1982992	P31751	11.2
-CHEMBL1982992	P36888	11.7
-CHEMBL1982992	P41743	11.4
-CHEMBL1982992	P43405	11.9
-CHEMBL1982992	P45984	11.5
-CHEMBL1982992	P48729	11.3
-CHEMBL1982992	P48730	11.7
-CHEMBL1982992	P49137	11.2
-CHEMBL1982992	P49760	12.2
-CHEMBL1982992	P49841	11.5
-CHEMBL1982992	P51617	11.7
-CHEMBL1982992	P51812	11.2
-CHEMBL1982992	P51955	11.1
-CHEMBL1982992	P52333	11.9
-CHEMBL1982992	P53350	11.2
-CHEMBL1982992	P53778	11.3
-CHEMBL1982992	P68400	12.1
-CHEMBL1982992	P78368	11.2
-CHEMBL1982992	Q00535	11.2
-CHEMBL1982992	Q05397	11.9
-CHEMBL1982992	Q08881	11.9
-CHEMBL1982992	Q13131	11.9
-CHEMBL1982992	Q13153	11.1
-CHEMBL1982992	Q13188	11.2
-CHEMBL1982992	Q13464	11.1
-CHEMBL1982992	Q13554	11.2
-CHEMBL1982992	Q13555	11.7
-CHEMBL1982992	Q13557	11.7
-CHEMBL1982992	Q13627	12.6
-CHEMBL1982992	Q13882	11.7
-CHEMBL1982992	Q13976	11.8
-CHEMBL1982992	Q14012	11.4
-CHEMBL1982992	Q14289	11.9
-CHEMBL1982992	Q14680	11.9
-CHEMBL1982992	Q15303	11.5
-CHEMBL1982992	Q16288	12
-CHEMBL1982992	Q16513	11.4
-CHEMBL1982992	Q16620	11.4
-CHEMBL1982992	Q16644	11.1
-CHEMBL1982992	Q7KZI7	11.2
-CHEMBL1982992	Q96GD4	12
-CHEMBL1982992	Q96KB5	11.1
-CHEMBL1982992	Q96SB4	11.2
-CHEMBL1982992	Q9H2G2	11.2
-CHEMBL1982992	Q9H2X6	11.6
-CHEMBL1982992	Q9H4B4	11.2
-CHEMBL1982992	Q9HAZ1	13
-CHEMBL1982992	Q9HBH9	11.1
-CHEMBL1982992	Q9HCP0	11.3
-CHEMBL1982992	Q9NWZ3	11.4
-CHEMBL1982992	Q9NYL2	11.2
-CHEMBL1982992	Q9P1W9	11.9
-CHEMBL1982992	Q9UM73	12
-CHEMBL1982992	Q9Y6M4	11.3
-CHEMBL1983449	O00444	11.5
-CHEMBL1983449	O14757	11.2
-CHEMBL1983449	O14965	11.9
-CHEMBL1983449	O15075	11.1
-CHEMBL1983449	O15264	11.2
-CHEMBL1983449	O15530	11.5
-CHEMBL1983449	O43781	11.3
-CHEMBL1983449	O75116	12.4
-CHEMBL1983449	O75582	11.8
-CHEMBL1983449	O95819	11.1
-CHEMBL1983449	O96013	11.4
-CHEMBL1983449	O96017	12.1
-CHEMBL1983449	P00533	11.8
-CHEMBL1983449	P04629	11.7
-CHEMBL1983449	P06213	11.4
-CHEMBL1983449	P06239	11.7
-CHEMBL1983449	P06493	11.2
-CHEMBL1983449	P07332	11.8
-CHEMBL1983449	P07333	11.7
-CHEMBL1983449	P07948	11.9
-CHEMBL1983449	P08069	11.8
-CHEMBL1983449	P08581	11.6
-CHEMBL1983449	P08922	11.8
-CHEMBL1983449	P11309	11.1
-CHEMBL1983449	P11362	11.4
-CHEMBL1983449	P12931	11.8
-CHEMBL1983449	P15735	11.4
-CHEMBL1983449	P17612	12
-CHEMBL1983449	P22607	11.8
-CHEMBL1983449	P23443	12.8
-CHEMBL1983449	P24941	11.2
-CHEMBL1983449	P27448	11.3
-CHEMBL1983449	P28482	11.2
-CHEMBL1983449	P29317	11.6
-CHEMBL1983449	P29597	11.8
-CHEMBL1983449	P30530	11.8
-CHEMBL1983449	P31749	11.2
-CHEMBL1983449	P31751	11.2
-CHEMBL1983449	P35968	11.2
-CHEMBL1983449	P36888	11.7
-CHEMBL1983449	P41743	11.4
-CHEMBL1983449	P43405	11.9
-CHEMBL1983449	P45983	11.6
-CHEMBL1983449	P45984	11.5
-CHEMBL1983449	P48729	11.3
-CHEMBL1983449	P48730	11.2
-CHEMBL1983449	P49137	11.2
-CHEMBL1983449	P49760	11.2
-CHEMBL1983449	P49841	12.9
-CHEMBL1983449	P51617	11.2
-CHEMBL1983449	P51812	11.6
-CHEMBL1983449	P51955	11.1
-CHEMBL1983449	P52333	11.9
-CHEMBL1983449	P53350	11.2
-CHEMBL1983449	P53667	11.5
-CHEMBL1983449	P53778	11.3
-CHEMBL1983449	P68400	11.3
-CHEMBL1983449	P78368	11.2
-CHEMBL1983449	Q00535	11.3
-CHEMBL1983449	Q13131	11.9
-CHEMBL1983449	Q13153	11.1
-CHEMBL1983449	Q13188	11.2
-CHEMBL1983449	Q13464	12.4
-CHEMBL1983449	Q13554	11.2
-CHEMBL1983449	Q13555	11.3
-CHEMBL1983449	Q13557	11.3
-CHEMBL1983449	Q13627	11.7
-CHEMBL1983449	Q13882	11.7
-CHEMBL1983449	Q13976	12.7
-CHEMBL1983449	Q14012	11.4
-CHEMBL1983449	Q14289	11.9
-CHEMBL1983449	Q14680	11.9
-CHEMBL1983449	Q15303	11.5
-CHEMBL1983449	Q16513	11.4
-CHEMBL1983449	Q16620	11.4
-CHEMBL1983449	Q16644	11.1
-CHEMBL1983449	Q7KZI7	11.2
-CHEMBL1983449	Q96GD4	11.3
-CHEMBL1983449	Q96KB5	11.1
-CHEMBL1983449	Q96SB4	11.2
-CHEMBL1983449	Q9H2G2	11.1
-CHEMBL1983449	Q9H2X6	11.6
-CHEMBL1983449	Q9H4B4	11.2
-CHEMBL1983449	Q9HAZ1	11.1
-CHEMBL1983449	Q9HBH9	11.1
-CHEMBL1983449	Q9HCP0	11.3
-CHEMBL1983449	Q9NWZ3	11.1
-CHEMBL1983449	Q9NYL2	11.2
-CHEMBL1983449	Q9Y6M4	12.1
-CHEMBL1984039	O14757	11.2
-CHEMBL1984039	O15075	11.1
-CHEMBL1984039	O15264	11.2
-CHEMBL1984039	O75116	11.2
-CHEMBL1984039	O95819	11.1
-CHEMBL1984039	P06493	11.2
-CHEMBL1984039	P11309	11.1
-CHEMBL1984039	P17612	11.2
-CHEMBL1984039	P23443	11.3
-CHEMBL1984039	P24941	11.2
-CHEMBL1984039	P27448	11.6
-CHEMBL1984039	P28482	11.2
-CHEMBL1984039	P30530	12.3
-CHEMBL1984039	P31749	11.2
-CHEMBL1984039	P31751	11.2
-CHEMBL1984039	P35968	11.2
-CHEMBL1984039	P48729	11.3
-CHEMBL1984039	P48730	11.2
-CHEMBL1984039	P49137	11.2
-CHEMBL1984039	P49760	11.2
-CHEMBL1984039	P49841	11.3
-CHEMBL1984039	P51617	11.2
-CHEMBL1984039	P51812	11.2
-CHEMBL1984039	P51955	11.1
-CHEMBL1984039	P53778	11.3
-CHEMBL1984039	P68400	11.3
-CHEMBL1984039	P78368	11.2
-CHEMBL1984039	Q00535	11.1
-CHEMBL1984039	Q13131	12
-CHEMBL1984039	Q13153	11.1
-CHEMBL1984039	Q13188	11.2
-CHEMBL1984039	Q13464	11.1
-CHEMBL1984039	Q13554	11.2
-CHEMBL1984039	Q13555	11.3
-CHEMBL1984039	Q13557	11.3
-CHEMBL1984039	Q13627	11.3
-CHEMBL1984039	Q16513	11.2
-CHEMBL1984039	Q16644	11.1
-CHEMBL1984039	Q7KZI7	11.5
-CHEMBL1984039	Q96GD4	11.3
-CHEMBL1984039	Q96SB4	11.2
-CHEMBL1984039	Q9H2G2	11.1
-CHEMBL1984039	Q9H2X6	11.9
-CHEMBL1984039	Q9HAZ1	11.1
-CHEMBL1984039	Q9HBH9	11.2
-CHEMBL1984039	Q9HCP0	11.3
-CHEMBL1984039	Q9NWZ3	11.1
-CHEMBL1984039	Q9NYL2	11.2
-CHEMBL1984039	Q9Y6M4	11.3
-CHEMBL1987533	O00444	11.5
-CHEMBL1987533	O14757	11.2
-CHEMBL1987533	O14920	11.6
-CHEMBL1987533	O14965	11.5
-CHEMBL1987533	O15075	11.1
-CHEMBL1987533	O15111	11.5
-CHEMBL1987533	O15264	11.2
-CHEMBL1987533	O15530	11.5
-CHEMBL1987533	O43781	11.3
-CHEMBL1987533	O75116	11.2
-CHEMBL1987533	O95819	11.1
-CHEMBL1987533	O96013	11.4
-CHEMBL1987533	O96017	11.4
-CHEMBL1987533	P04629	11.7
-CHEMBL1987533	P06213	11.4
-CHEMBL1987533	P06239	11.7
-CHEMBL1987533	P06493	11.2
-CHEMBL1987533	P07333	11.7
-CHEMBL1987533	P08581	11.6
-CHEMBL1987533	P11309	11.1
-CHEMBL1987533	P11362	11.4
-CHEMBL1987533	P12931	11.4
-CHEMBL1987533	P15735	11.4
-CHEMBL1987533	P17612	11.2
-CHEMBL1987533	P23443	11.3
-CHEMBL1987533	P24941	11.2
-CHEMBL1987533	P27448	11.3
-CHEMBL1987533	P28482	11.2
-CHEMBL1987533	P29317	11.6
-CHEMBL1987533	P31749	11.2
-CHEMBL1987533	P31751	11.2
-CHEMBL1987533	P35968	11.2
-CHEMBL1987533	P36888	11.7
-CHEMBL1987533	P45983	11.6
-CHEMBL1987533	P45984	11.5
-CHEMBL1987533	P48729	11.3
-CHEMBL1987533	P48730	11.2
-CHEMBL1987533	P49137	11.2
-CHEMBL1987533	P49760	11.5
-CHEMBL1987533	P49841	11.3
-CHEMBL1987533	P51617	11.2
-CHEMBL1987533	P51812	11.2
-CHEMBL1987533	P51955	11.1
-CHEMBL1987533	P53667	11.1
-CHEMBL1987533	P53778	11.3
-CHEMBL1987533	P68400	11.3
-CHEMBL1987533	P78368	11.2
-CHEMBL1987533	Q00535	11.1
-CHEMBL1987533	Q13131	11.3
-CHEMBL1987533	Q13153	11.1
-CHEMBL1987533	Q13464	11.1
-CHEMBL1987533	Q13554	11.2
-CHEMBL1987533	Q13555	11.3
-CHEMBL1987533	Q13557	11.3
-CHEMBL1987533	Q13627	11.3
-CHEMBL1987533	Q13882	11.7
-CHEMBL1987533	Q14012	11.3
-CHEMBL1987533	Q15303	11.5
-CHEMBL1987533	Q16513	11.3
-CHEMBL1987533	Q16620	11.4
-CHEMBL1987533	Q16644	11.1
-CHEMBL1987533	Q7KZI7	11.2
-CHEMBL1987533	Q96GD4	11.3
-CHEMBL1987533	Q96KB5	11.2
-CHEMBL1987533	Q96SB4	11.2
-CHEMBL1987533	Q9H2G2	11.1
-CHEMBL1987533	Q9H2X6	11.6
-CHEMBL1987533	Q9H4B4	11.2
-CHEMBL1987533	Q9HAZ1	12.5
-CHEMBL1987533	Q9HBH9	11.1
-CHEMBL1987533	Q9HCP0	11.3
-CHEMBL1987533	Q9NWZ3	11.1
-CHEMBL1987533	Q9NYL2	11.2
-CHEMBL1987533	Q9Y6M4	11.3
-CHEMBL1988995	O00444	11.5
-CHEMBL1988995	O14757	11.2
-CHEMBL1988995	O15075	11.1
-CHEMBL1988995	O15264	11.2
-CHEMBL1988995	O43781	11.3
-CHEMBL1988995	O75116	11.2
-CHEMBL1988995	O95819	12.5
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-CHEMBL1966425	P49841	11.3
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-CHEMBL1966425	P53778	11.3
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-CHEMBL1966425	P78368	11.2
-CHEMBL1966425	Q00535	11.2
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-CHEMBL1966425	Q13153	11.4
-CHEMBL1966425	Q13188	11.6
-CHEMBL1966425	Q13464	12.4
-CHEMBL1966425	Q13554	12
-CHEMBL1966425	Q13555	11.5
-CHEMBL1966425	Q13557	12.2
-CHEMBL1966425	Q13627	11.3
-CHEMBL1966425	Q14680	12
-CHEMBL1966425	Q15303	11.5
-CHEMBL1966425	Q16513	11.2
-CHEMBL1966425	Q16620	11.4
-CHEMBL1966425	Q16644	11.3
-CHEMBL1966425	Q96GD4	12.3
-CHEMBL1966425	Q96KB5	11.2
-CHEMBL1966425	Q96SB4	11.2
-CHEMBL1966425	Q9H2G2	11.4
-CHEMBL1966425	Q9H2X6	11.6
-CHEMBL1966425	Q9HAZ1	12.2
-CHEMBL1966425	Q9HBH9	11.3
-CHEMBL1966425	Q9HCP0	11.3
-CHEMBL1966425	Q9NWZ3	12
-CHEMBL1966425	Q9NYL2	11.4
-CHEMBL1966425	Q9P1W9	12.8
-CHEMBL1966425	Q9Y6M4	11.3
-CHEMBL1966524	O00444	12.3
-CHEMBL1966524	O14757	11.5
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-CHEMBL1966524	O14965	11.3
-CHEMBL1966524	O15111	11.5
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-CHEMBL1966524	P08069	12.1
-CHEMBL1966524	P08581	11.6
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-CHEMBL1966524	P11362	11.7
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-CHEMBL1966524	P49137	11.2
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-CHEMBL1966524	P52333	11.9
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-CHEMBL1966524	P53778	11.8
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-CHEMBL1966524	Q7KZI7	12.6
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-CHEMBL1966524	Q9NWZ3	11.9
-CHEMBL1966524	Q9P1W9	11.9
-CHEMBL1967538	O00444	10.5
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-CHEMBL1967538	P49336	10.7
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-CHEMBL1967538	Q00535	10.2
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-CHEMBL1967538	Q04759	10.2
-CHEMBL1967538	Q13627	10.7
-CHEMBL1967538	Q8IU85	10.1
-CHEMBL1967538	Q9H4B4	10.2
-CHEMBL1967538	Q9HAZ1	11.6
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-CHEMBL1969264	P36888	11.7
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-CHEMBL1969264	P45984	11.5
-CHEMBL1969264	P48730	12
-CHEMBL1969264	P49137	11.2
-CHEMBL1969264	P49841	12.5
-CHEMBL1969264	P51812	11.2
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-CHEMBL1969264	P52333	11.9
-CHEMBL1969264	P53350	11.2
-CHEMBL1969264	P53667	11.1
-CHEMBL1969264	P53778	11.3
-CHEMBL1969264	P68400	14.3
-CHEMBL1969264	Q00535	11.1
-CHEMBL1969264	Q08881	11.9
-CHEMBL1969264	Q13131	12.4
-CHEMBL1969264	Q13153	11.1
-CHEMBL1969264	Q13188	11.2
-CHEMBL1969264	Q13464	11.1
-CHEMBL1969264	Q13627	12.2
-CHEMBL1969264	Q14012	11.2
-CHEMBL1969264	Q15303	11.5
-CHEMBL1969264	Q16620	11.4
-CHEMBL1969264	Q16644	11.1
-CHEMBL1969264	Q7KZI7	11.2
-CHEMBL1969264	Q96GD4	12.6
-CHEMBL1969264	Q9H4B4	11.2
-CHEMBL1969264	Q9NWZ3	11.1
-CHEMBL1969264	Q9P1W9	12.4
-CHEMBL1969588	O00444	11.8
-CHEMBL1969588	O14757	11.2
-CHEMBL1969588	O14965	11.9
-CHEMBL1969588	O15075	11.1
-CHEMBL1969588	O15264	12.3
-CHEMBL1969588	O15530	11.5
-CHEMBL1969588	O43293	13.3
-CHEMBL1969588	O43781	13.3
-CHEMBL1969588	O60674	13.6
-CHEMBL1969588	O75116	14.1
-CHEMBL1969588	O75582	13.9
-CHEMBL1969588	O96013	11.8
-CHEMBL1969588	O96017	11.9
-CHEMBL1969588	P00519	12.4
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-CHEMBL1969588	P04626	11.9
-CHEMBL1969588	P04629	12.9
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-CHEMBL1969588	P06493	13.7
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-CHEMBL1969588	P07949	12.8
-CHEMBL1969588	P08069	11.8
-CHEMBL1969588	P08581	11.6
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-CHEMBL1969588	P11362	12.6
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-CHEMBL1969588	P17948	12.8
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-CHEMBL1969588	P23443	13.2
-CHEMBL1969588	P24941	13.8001
-CHEMBL1969588	P27448	12.9
-CHEMBL1969588	P28482	12.3
-CHEMBL1969588	P29317	11.6
-CHEMBL1969588	P29597	12.6
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-CHEMBL1969588	P31751	11.2
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-CHEMBL1969588	P49760	14.5001
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-CHEMBL1969588	P50613	13.7
-CHEMBL1969588	P50750	13.1
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-CHEMBL1969588	P52333	14.2002
-CHEMBL1969588	P53350	11.2
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-CHEMBL1969588	P78368	14.3
-CHEMBL1969588	Q00535	14.4002
-CHEMBL1969588	Q06187	12
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-CHEMBL1969588	Q13464	13.7
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-CHEMBL1969588	Q13555	13.1
-CHEMBL1969588	Q13557	13.2
-CHEMBL1969588	Q13627	14.5001
-CHEMBL1969588	Q13882	12.3
-CHEMBL1969588	Q13976	12.8
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-CHEMBL1969588	Q14680	12.5
-CHEMBL1969588	Q15303	11.9
-CHEMBL1969588	Q16288	13.6
-CHEMBL1969588	Q16513	14.7003
-CHEMBL1969588	Q16620	12.4
-CHEMBL1969588	Q16644	11.1
-CHEMBL1969588	Q96GD4	12.6
-CHEMBL1969588	Q96KB5	11.4
-CHEMBL1969588	Q96SB4	11.6
-CHEMBL1969588	Q9H2G2	14.1
-CHEMBL1969588	Q9H2X6	13.3
-CHEMBL1969588	Q9H4B4	11.2
-CHEMBL1969588	Q9HBH9	12.9
-CHEMBL1969588	Q9HCP0	13.9
-CHEMBL1969588	Q9NWZ3	13.1
-CHEMBL1969588	Q9NYL2	12.9
-CHEMBL1969588	Q9P1W9	11.9
-CHEMBL1969588	Q9UM73	12.6
-CHEMBL1969588	Q9Y6M4	13.8001
-CHEMBL1970083	O00444	13.4
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-CHEMBL1970083	O15111	11.5
-CHEMBL1970083	O15264	12.8
-CHEMBL1970083	O15530	12.5
-CHEMBL1970083	O43293	12
-CHEMBL1970083	O60674	13.8001
-CHEMBL1970083	O96013	11.4
-CHEMBL1970083	O96017	11.4
-CHEMBL1970083	P00519	14.1
-CHEMBL1970083	P00533	11.8
-CHEMBL1970083	P04626	11.9
-CHEMBL1970083	P04629	14.7003
-CHEMBL1970083	P06213	11.8
-CHEMBL1970083	P06239	13.7
-CHEMBL1970083	P06241	13.7
-CHEMBL1970083	P06493	11.2
-CHEMBL1970083	P07333	13.8001
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-CHEMBL1970083	P11362	13.8001
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-CHEMBL1970083	P45983	11.6
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-CHEMBL1970083	Q13188	12.8
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-CHEMBL1970083	Q7KZI7	12.9
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-CHEMBL1970317	O00444	13.9
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-CHEMBL1970317	Q96GD4	14.1458
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-CHEMBL1970317	Q9UM73	11.8
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-CHEMBL243088	P17948	13.1
-CHEMBL243088	P22607	12.4
-CHEMBL243088	P23443	11.6
-CHEMBL243088	P24941	12.6
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-CHEMBL243088	P28482	11.4
-CHEMBL243088	P29317	12.6
-CHEMBL243088	P29597	13.4
-CHEMBL243088	P31749	11.2
-CHEMBL243088	P31751	11.2
-CHEMBL243088	P35968	12.4
-CHEMBL243088	P36888	12.7
-CHEMBL243088	P41743	11.4
-CHEMBL243088	P43405	13.3
-CHEMBL243088	P45983	14.1621
-CHEMBL243088	P45984	14.5001
-CHEMBL243088	P48729	12.3
-CHEMBL243088	P48730	12.7
-CHEMBL243088	P49137	11.6
-CHEMBL243088	P49760	12.1
-CHEMBL243088	P49841	14
-CHEMBL243088	P51617	12.7
-CHEMBL243088	P51812	11.9
-CHEMBL243088	P51955	11.7
-CHEMBL243088	P52333	13.7
-CHEMBL243088	P53350	12.5
-CHEMBL243088	P53778	12.9
-CHEMBL243088	P68400	13.2
-CHEMBL243088	P78368	13.2
-CHEMBL243088	Q00535	12.5
-CHEMBL243088	Q06187	12.7
-CHEMBL243088	Q08881	11.9
-CHEMBL243088	Q13131	12.1
-CHEMBL243088	Q13153	11.1
-CHEMBL243088	Q13188	12.3
-CHEMBL243088	Q13464	11.5
-CHEMBL243088	Q13554	11.2
-CHEMBL243088	Q13555	11.8
-CHEMBL243088	Q13557	12
-CHEMBL243088	Q13627	13.1
-CHEMBL243088	Q13882	12.2
-CHEMBL243088	Q13976	11.8
-CHEMBL243088	Q14012	11.4
-CHEMBL243088	Q14680	11.9
-CHEMBL243088	Q15303	12.5
-CHEMBL243088	Q16288	12
-CHEMBL243088	Q16513	12
-CHEMBL243088	Q16620	11.4
-CHEMBL243088	Q16644	11.1
-CHEMBL243088	Q96GD4	14.1
-CHEMBL243088	Q96KB5	11.1
-CHEMBL243088	Q96SB4	11.4
-CHEMBL243088	Q9H2G2	13
-CHEMBL243088	Q9H2X6	13.3
-CHEMBL243088	Q9H4B4	13.4
-CHEMBL243088	Q9HAZ1	12.6
-CHEMBL243088	Q9HBH9	12.2
-CHEMBL243088	Q9HCP0	12.9
-CHEMBL243088	Q9NWZ3	12.5
-CHEMBL243088	Q9NYL2	11.5
-CHEMBL243088	Q9P1W9	12.6
-CHEMBL243088	Q9UM73	12.5
-CHEMBL243088	Q9Y6M4	12.7
-CHEMBL244378	O00444	14.2002
-CHEMBL244378	O14757	12.4
-CHEMBL244378	O15075	11.1
-CHEMBL244378	O15264	13.2
-CHEMBL244378	O15530	13.8001
-CHEMBL244378	O43293	13.4
-CHEMBL244378	O43781	12.6
-CHEMBL244378	O60674	13.6
-CHEMBL244378	O75116	12.9
-CHEMBL244378	O95819	13.3
-CHEMBL244378	O96013	12
-CHEMBL244378	O96017	12.6
-CHEMBL244378	P00519	12.3
-CHEMBL244378	P00533	12.5
-CHEMBL244378	P04626	11.9
-CHEMBL244378	P04629	11.8
-CHEMBL244378	P06213	13.1
-CHEMBL244378	P06239	12.4
-CHEMBL244378	P06241	12.2
-CHEMBL244378	P06493	13.2
-CHEMBL244378	P07332	14.2002
-CHEMBL244378	P07333	12.6
-CHEMBL244378	P07949	13.2
-CHEMBL244378	P08069	12.5
-CHEMBL244378	P08581	12.9
-CHEMBL244378	P08922	13.2
-CHEMBL244378	P10721	12.4
-CHEMBL244378	P11309	12.5
-CHEMBL244378	P11362	12.4
-CHEMBL244378	P12931	12.2
-CHEMBL244378	P15735	11.9
-CHEMBL244378	P17612	12.1
-CHEMBL244378	P17948	13.1
-CHEMBL244378	P22607	12.7
-CHEMBL244378	P23443	12.5
-CHEMBL244378	P24941	13.4
-CHEMBL244378	P27448	12.8
-CHEMBL244378	P28482	12.4
-CHEMBL244378	P29317	12.7
-CHEMBL244378	P29597	13.6
-CHEMBL244378	P31749	11.2
-CHEMBL244378	P31751	11.2
-CHEMBL244378	P35968	12.7
-CHEMBL244378	P36888	12.8
-CHEMBL244378	P41743	11.4
-CHEMBL244378	P43405	14.1
-CHEMBL244378	P45983	14.0118
-CHEMBL244378	P45984	14.9013
-CHEMBL244378	P48729	12.1
-CHEMBL244378	P48730	12.7
-CHEMBL244378	P49137	11.7
-CHEMBL244378	P49336	12.6
-CHEMBL244378	P49760	12.3
-CHEMBL244378	P50613	11.7
-CHEMBL244378	P50750	13.9
-CHEMBL244378	P51617	13.2
-CHEMBL244378	P51812	12.3
-CHEMBL244378	P51955	12.2
-CHEMBL244378	P52333	14.1
-CHEMBL244378	P53350	13.6
-CHEMBL244378	P53778	13.6
-CHEMBL244378	P68400	14.1
-CHEMBL244378	P78368	13.1
-CHEMBL244378	Q00535	13.2
-CHEMBL244378	Q06187	12
-CHEMBL244378	Q08881	12.1
-CHEMBL244378	Q13131	12.5
-CHEMBL244378	Q13153	11.1
-CHEMBL244378	Q13188	12.7
-CHEMBL244378	Q13464	12.7
-CHEMBL244378	Q13554	11.4
-CHEMBL244378	Q13555	12.3
-CHEMBL244378	Q13557	12.7
-CHEMBL244378	Q13627	13.1
-CHEMBL244378	Q13882	11.7
-CHEMBL244378	Q13976	11.8
-CHEMBL244378	Q14012	11.9
-CHEMBL244378	Q14680	11.9
-CHEMBL244378	Q15303	12.4
-CHEMBL244378	Q16288	12
-CHEMBL244378	Q16513	12.7
-CHEMBL244378	Q16620	11.4
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-CHEMBL244378	Q96KB5	11.4
-CHEMBL244378	Q96SB4	11.7
-CHEMBL244378	Q9H2G2	13.6
-CHEMBL244378	Q9H2X6	13.7
-CHEMBL244378	Q9H4B4	14.3
-CHEMBL244378	Q9HAZ1	13.1
-CHEMBL244378	Q9HBH9	13
-CHEMBL244378	Q9HCP0	12.6
-CHEMBL244378	Q9NWZ3	12.7
-CHEMBL244378	Q9NYL2	11.7
-CHEMBL244378	Q9P1W9	12.3
-CHEMBL244378	Q9UM73	11.9
-CHEMBL244378	Q9Y6M4	12.5
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-CHEMBL259850	O14965	10.7772
-CHEMBL259850	O15111	11.5
-CHEMBL259850	O15264	11.2
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-CHEMBL259850	O43293	12
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-CHEMBL259850	O75116	11.2
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-CHEMBL259850	P04626	11.9
-CHEMBL259850	P04629	11.7
-CHEMBL259850	P06213	11.4
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-CHEMBL259850	P06241	12.2
-CHEMBL259850	P06493	11.2
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-CHEMBL259850	P07948	11.9
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-CHEMBL259850	P29597	11.8
-CHEMBL259850	P31749	11.2
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-CHEMBL259850	P48730	11.2
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-CHEMBL259850	P52333	11.9
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-CHEMBL259850	Q00535	10.5817
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-CHEMBL259850	Q13188	11.2
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-CHEMBL259850	Q7KZI7	11.2
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-CHEMBL260092	O14965	13.8001
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-CHEMBL260092	P10721	14.769
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-CHEMBL260092	P17612	11.2
-CHEMBL260092	P17948	14.9996
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-CHEMBL260092	P24941	11.2
-CHEMBL260092	P27448	12.6
-CHEMBL260092	P28482	11.2
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-CHEMBL260092	P31749	11.2
-CHEMBL260092	P31751	11.2
-CHEMBL260092	P35968	14.6229
-CHEMBL260092	P36888	14.799
-CHEMBL260092	P45983	11.6
-CHEMBL260092	P45984	11.7
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-CHEMBL260092	Q00535	11.1
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-CHEMBL289959	P10721	11
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-CHEMBL289959	Q04771	10.4
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-CHEMBL302449	O15530	14
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-CHEMBL302449	Q7KZI7	13.7
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-CHEMBL326282	O00444	11.5
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-CHEMBL326282	O14920	11.6
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-CHEMBL336961	O14920	11.6
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-CHEMBL336961	O15111	11.5
-CHEMBL336961	O15264	11.2
-CHEMBL336961	O15530	11.5
-CHEMBL336961	O43293	12
-CHEMBL336961	O60674	11.9
-CHEMBL336961	O75116	11.2
-CHEMBL336961	O96013	11.4
-CHEMBL336961	O96017	11.1
-CHEMBL336961	P00519	12.3
-CHEMBL336961	P00533	11.8
-CHEMBL336961	P04626	11.9
-CHEMBL336961	P04629	11.7
-CHEMBL336961	P06213	11.4
-CHEMBL336961	P06239	12.3
-CHEMBL336961	P06241	13.1
-CHEMBL336961	P06493	11.799
-CHEMBL336961	P07333	11.7
-CHEMBL336961	P07948	11.9
-CHEMBL336961	P08069	11.8
-CHEMBL336961	P08581	11.6
-CHEMBL336961	P10721	12
-CHEMBL336961	P11309	11.3
-CHEMBL336961	P11362	11.4
-CHEMBL336961	P12931	11.8
-CHEMBL336961	P17612	11.2
-CHEMBL336961	P17948	12.5
-CHEMBL336961	P22607	11.8
-CHEMBL336961	P23443	11.3
-CHEMBL336961	P24941	12.4
-CHEMBL336961	P27448	11.3
-CHEMBL336961	P28482	11.2
-CHEMBL336961	P29317	11.6
-CHEMBL336961	P29597	11.8
-CHEMBL336961	P31749	11.2
-CHEMBL336961	P31751	11.2
-CHEMBL336961	P35968	11.2
-CHEMBL336961	P36888	11.7
-CHEMBL336961	P45983	11.6
-CHEMBL336961	P45984	11.5
-CHEMBL336961	P48730	11.2
-CHEMBL336961	P49137	11.2
-CHEMBL336961	P49841	14.0322
-CHEMBL336961	P51812	11.2
-CHEMBL336961	P51955	11.1
-CHEMBL336961	P52333	11.9
-CHEMBL336961	P53350	11.2
-CHEMBL336961	P53667	11.1
-CHEMBL336961	P53778	11.3
-CHEMBL336961	P68400	11.7
-CHEMBL336961	Q00535	11.5283
-CHEMBL336961	Q08881	11.9
-CHEMBL336961	Q13131	11.1
-CHEMBL336961	Q13153	11.1
-CHEMBL336961	Q13188	11.2
-CHEMBL336961	Q13464	11.1
-CHEMBL336961	Q13627	11.4
-CHEMBL336961	Q14012	11.2
-CHEMBL336961	Q15303	11.5
-CHEMBL336961	Q16620	11.4
-CHEMBL336961	Q16644	11.1
-CHEMBL336961	Q7KZI7	11.2
-CHEMBL336961	Q96GD4	11.3
-CHEMBL336961	Q9H4B4	11.2
-CHEMBL336961	Q9NWZ3	11.1
-CHEMBL336961	Q9P1W9	11.9
-CHEMBL354676	O00444	10.5
-CHEMBL354676	O14757	10.4
-CHEMBL354676	O14965	10.5
-CHEMBL354676	P06213	10.4
-CHEMBL354676	P07333	10.3
-CHEMBL354676	P11309	10.3
-CHEMBL354676	P31749	10.4
-CHEMBL354676	P31751	10.4
-CHEMBL354676	P35968	10.1
-CHEMBL354676	P43405	9.28046
-CHEMBL354676	P50750	11.5
-CHEMBL354676	P53350	10.4
-CHEMBL354676	Q04759	10.1
-CHEMBL354676	Q13627	10.2
-CHEMBL354676	Q8IU85	10.1
-CHEMBL354676	Q9H4B4	10.4
-CHEMBL354676	Q9HAZ1	11.2
-CHEMBL375284	O00444	11.5
-CHEMBL375284	O14757	11.2
-CHEMBL375284	O14920	11.6
-CHEMBL375284	O14965	12
-CHEMBL375284	O15111	11.5
-CHEMBL375284	O15264	11.2
-CHEMBL375284	O15530	11.5
-CHEMBL375284	O43293	12
-CHEMBL375284	O60674	11.9
-CHEMBL375284	O75116	12.5
-CHEMBL375284	O96013	11.4
-CHEMBL375284	O96017	11.1
-CHEMBL375284	P00519	12.3
-CHEMBL375284	P00533	11.8
-CHEMBL375284	P04626	12
-CHEMBL375284	P04629	11.7
-CHEMBL375284	P06213	11.4
-CHEMBL375284	P06239	11.7
-CHEMBL375284	P06241	12.2
-CHEMBL375284	P06493	11.2
-CHEMBL375284	P07333	14.7003
-CHEMBL375284	P07948	11.9
-CHEMBL375284	P08069	12.1
-CHEMBL375284	P08581	11.6
-CHEMBL375284	P10721	12
-CHEMBL375284	P11309	11.1
-CHEMBL375284	P11362	11.4
-CHEMBL375284	P12931	11.4
-CHEMBL375284	P17612	11.2
-CHEMBL375284	P17948	14.5001
-CHEMBL375284	P22607	11.8
-CHEMBL375284	P23443	12.4
-CHEMBL375284	P24941	11.2
-CHEMBL375284	P27448	11.3
-CHEMBL375284	P28482	11.2
-CHEMBL375284	P29317	11.6
-CHEMBL375284	P29597	12.1
-CHEMBL375284	P31749	11.6
-CHEMBL375284	P31751	11.2
-CHEMBL375284	P35968	13.9132
-CHEMBL375284	P36888	14.5001
-CHEMBL375284	P45983	11.6
-CHEMBL375284	P45984	11.5
-CHEMBL375284	P48730	11.2
-CHEMBL375284	P49137	11.2
-CHEMBL375284	P49841	11.3
-CHEMBL375284	P51812	11.9
-CHEMBL375284	P51955	11.1
-CHEMBL375284	P52333	11.9
-CHEMBL375284	P53350	11.2
-CHEMBL375284	P53667	11.1
-CHEMBL375284	P53778	11.3
-CHEMBL375284	P68400	11.3
-CHEMBL375284	Q00535	11.1
-CHEMBL375284	Q08881	11.9
-CHEMBL375284	Q13131	11.1
-CHEMBL375284	Q13153	11.1
-CHEMBL375284	Q13188	12.2
-CHEMBL375284	Q13464	13.2
-CHEMBL375284	Q13627	11.3
-CHEMBL375284	Q14012	11.2
-CHEMBL375284	Q15303	11.6
-CHEMBL375284	Q16620	11.4
-CHEMBL375284	Q16644	11.1
-CHEMBL375284	Q7KZI7	11.2
-CHEMBL375284	Q96GD4	12.6
-CHEMBL375284	Q9H4B4	11.8
-CHEMBL375284	Q9NWZ3	11.1
-CHEMBL375284	Q9P1W9	11.9
-CHEMBL38380	O00444	11.5
-CHEMBL38380	O14757	11.2
-CHEMBL38380	O14920	11.6
-CHEMBL38380	O14965	11.9
-CHEMBL38380	O15111	11.5
-CHEMBL38380	O15264	11.2
-CHEMBL38380	O15530	11.5
-CHEMBL38380	O43293	12
-CHEMBL38380	O60674	11.9
-CHEMBL38380	O75116	13.1036
-CHEMBL38380	O75582	11.401
-CHEMBL38380	O95819	11.7
-CHEMBL38380	O96013	11.4
-CHEMBL38380	O96017	11.2
-CHEMBL38380	P00519	12.3
-CHEMBL38380	P00533	11.8
-CHEMBL38380	P04626	11.9
-CHEMBL38380	P04629	11.7
-CHEMBL38380	P06213	11.4
-CHEMBL38380	P06239	11.7
-CHEMBL38380	P06241	12.2
-CHEMBL38380	P06493	11.2
-CHEMBL38380	P07333	11.7
-CHEMBL38380	P07948	11.9
-CHEMBL38380	P07949	11.6
-CHEMBL38380	P08069	12.1
-CHEMBL38380	P08581	11.7
-CHEMBL38380	P10721	12
-CHEMBL38380	P11309	11.3
-CHEMBL38380	P11362	11.5
-CHEMBL38380	P12931	11.4
-CHEMBL38380	P16234	11.7
-CHEMBL38380	P17612	13.2
-CHEMBL38380	P17948	12.5
-CHEMBL38380	P22607	11.8
-CHEMBL38380	P23443	12.1
-CHEMBL38380	P24941	11.2
-CHEMBL38380	P27448	11.4
-CHEMBL38380	P28482	11.2
-CHEMBL38380	P29317	11.2
-CHEMBL38380	P29597	11.8
-CHEMBL38380	P31749	11.6
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-CHEMBL38380	P34947	11.5
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-CHEMBL38380	P36507	11.5
-CHEMBL38380	P36888	11.7
-CHEMBL38380	P45983	11.6
-CHEMBL38380	P45984	11.5
-CHEMBL38380	P48729	11.5
-CHEMBL38380	P48730	11.2
-CHEMBL38380	P49137	11.2
-CHEMBL38380	P49336	12
-CHEMBL38380	P49760	11.6
-CHEMBL38380	P49841	11.7
-CHEMBL38380	P50613	11.7
-CHEMBL38380	P50750	11.9
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-CHEMBL38380	P52333	11.9
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-CHEMBL38380	P68400	11.3
-CHEMBL38380	Q00535	11.7
-CHEMBL38380	Q02750	11.7
-CHEMBL38380	Q04759	12.3
-CHEMBL38380	Q04771	11.5
-CHEMBL38380	Q04912	11.5
-CHEMBL38380	Q05397	11.3
-CHEMBL38380	Q06187	11.3
-CHEMBL38380	Q07912	11.5
-CHEMBL38380	Q08881	11.9
-CHEMBL38380	Q13131	11.6
-CHEMBL38380	Q13153	11.1
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-CHEMBL38380	Q13464	12.7547
-CHEMBL38380	Q13627	12
-CHEMBL38380	Q14012	11.2
-CHEMBL38380	Q15303	11.5
-CHEMBL38380	Q16288	11.6
-CHEMBL38380	Q16512	11.8696
-CHEMBL38380	Q16513	12.2079
-CHEMBL38380	Q16539	11.5
-CHEMBL38380	Q16620	11.5
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-CHEMBL38380	Q7KZI7	11.2
-CHEMBL38380	Q8IU85	11.7
-CHEMBL38380	Q96GD4	11.7
-CHEMBL38380	Q9H4B4	11.2
-CHEMBL38380	Q9HAZ1	12.6
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-CHEMBL38380	Q9P1W9	11.9
-CHEMBL38380	Q9UHD2	11.6
-CHEMBL38380	Q9UM73	11.3
-CHEMBL38380	Q9UQM7	11.2
-CHEMBL396523	O00444	14
-CHEMBL396523	O14757	12
-CHEMBL396523	O15075	11.1
-CHEMBL396523	O15264	13.3
-CHEMBL396523	O15530	13.2
-CHEMBL396523	O43293	13.1
-CHEMBL396523	O43781	12.9
-CHEMBL396523	O60674	13.5
-CHEMBL396523	O75116	12.7
-CHEMBL396523	O95819	13
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-CHEMBL396523	P06493	13.2
-CHEMBL396523	P07332	14.1
-CHEMBL396523	P07333	12.4
-CHEMBL396523	P07949	13.3
-CHEMBL396523	P08069	12.6
-CHEMBL396523	P08581	12.8
-CHEMBL396523	P08922	13.2
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-CHEMBL396523	P11309	13.3
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-CHEMBL396523	P12931	12
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-CHEMBL396523	P17612	11.5
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-CHEMBL396523	P22607	12.7
-CHEMBL396523	P23443	12.3
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-CHEMBL396523	P29597	13.6
-CHEMBL396523	P31749	11.2
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-CHEMBL396523	P36888	13
-CHEMBL396523	P41743	11.4
-CHEMBL396523	P43405	13.6
-CHEMBL396523	P45983	13.9924
-CHEMBL396523	P45984	14.7003
-CHEMBL396523	P48729	12.4
-CHEMBL396523	P48730	12.9
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-CHEMBL396523	P49760	12.9
-CHEMBL396523	P49841	14.2002
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-CHEMBL396523	P78368	13.4
-CHEMBL396523	Q00535	12.9
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-CHEMBL396523	Q13554	11.2
-CHEMBL396523	Q13555	11.9
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-CHEMBL396523	Q13627	13.6
-CHEMBL396523	Q13882	11.7
-CHEMBL396523	Q13976	11.8
-CHEMBL396523	Q14012	12
-CHEMBL396523	Q14680	11.9
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-CHEMBL396523	Q96GD4	14.5001
-CHEMBL396523	Q96KB5	11.8
-CHEMBL396523	Q96SB4	11.9
-CHEMBL396523	Q9H2G2	13.4
-CHEMBL396523	Q9H2X6	14
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-CHEMBL396523	Q9HAZ1	14
-CHEMBL396523	Q9HBH9	12.8
-CHEMBL396523	Q9HCP0	13.1
-CHEMBL396523	Q9NWZ3	12.8
-CHEMBL396523	Q9NYL2	11.7
-CHEMBL396523	Q9P1W9	13
-CHEMBL396523	Q9UM73	11.7
-CHEMBL396523	Q9Y6M4	12.9
-CHEMBL408995	O00444	14.1
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-CHEMBL408995	P08581	14.1
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-CHEMBL408995	P35968	14.1
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-CHEMBL408995	P41279	14.1
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-CHEMBL408995	P54760	14.1
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-CHEMBL408995	Q02763	14.1
-CHEMBL408995	Q05397	14.1
-CHEMBL408995	Q96GD4	14.1
-CHEMBL413779	O00444	11.5
-CHEMBL413779	O14757	14.4552
-CHEMBL413779	O14920	12.4
-CHEMBL413779	O14965	12.4
-CHEMBL413779	O15111	11.5
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-CHEMBL413779	O43293	12
-CHEMBL413779	O60674	11.9
-CHEMBL413779	O75116	11.2
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-CHEMBL413779	P00519	12.3
-CHEMBL413779	P00533	11.8
-CHEMBL413779	P04626	11.9
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-CHEMBL413779	P07333	13.7
-CHEMBL413779	P07948	11.9
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-CHEMBL413779	P08581	11.6
-CHEMBL413779	P10721	12
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-CHEMBL413779	P22607	11.8
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-CHEMBL413779	P31749	12.3
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-CHEMBL413779	P45983	11.6
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-CHEMBL413779	P49137	12.4
-CHEMBL413779	P49841	12.8
-CHEMBL413779	P51812	14.2002
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-CHEMBL413779	P52333	11.9
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-CHEMBL413779	Q13131	13
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-CHEMBL413779	Q15303	11.5
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-CHEMBL413779	Q7KZI7	11.9
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-CHEMBL413779	Q9P1W9	11.9
-CHEMBL437747	O00444	11.9
-CHEMBL437747	O14757	11.9
-CHEMBL437747	O14920	11.6
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-CHEMBL437747	P45983	14.8055
-CHEMBL437747	P45984	13.8001
-CHEMBL437747	P48730	13
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-CHEMBL437747	P49336	11.5
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-CHEMBL437747	P53779	14.8474
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-CHEMBL1972362	O15264	11.2
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-CHEMBL1972362	O75116	11.5
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-CHEMBL1972362	P06493	12.2
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-CHEMBL1972362	P28482	11.2
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-CHEMBL1972362	Q13153	11.1
-CHEMBL1972362	Q13188	11.8
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-CHEMBL1972362	Q15303	11.5
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-CHEMBL1972362	Q9H4B4	11.2
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-CHEMBL1972454	O14757	11.8
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-CHEMBL1973013	O14757	11.7
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-CHEMBL1976196	P53667	11.6
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-CHEMBL1976196	Q02750	11.6
-CHEMBL1976196	Q04759	11.7
-CHEMBL1976196	Q04771	11.6
-CHEMBL1976196	Q04912	11.5
-CHEMBL1976196	Q05397	11.3
-CHEMBL1976196	Q06187	11.3
-CHEMBL1976196	Q07912	11.5
-CHEMBL1976196	Q13131	11.8
-CHEMBL1976196	Q13464	11.5
-CHEMBL1976196	Q13627	11.8
-CHEMBL1976196	Q16288	11.6
-CHEMBL1976196	Q16539	11.5
-CHEMBL1976196	Q16620	11.5
-CHEMBL1976196	Q8IU85	12.1
-CHEMBL1976196	Q96GD4	12.1
-CHEMBL1976196	Q9HAZ1	11.7
-CHEMBL1976196	Q9UHD2	11.6
-CHEMBL1976196	Q9UM73	11.3
-CHEMBL1976196	Q9UQM7	11.5
-CHEMBL1976376	O14757	11.6
-CHEMBL1976376	O14965	11.9
-CHEMBL1976376	O43293	11.4
-CHEMBL1976376	O60674	11.7
-CHEMBL1976376	O95819	11.4
-CHEMBL1976376	O96013	11.4
-CHEMBL1976376	P00519	11.7
-CHEMBL1976376	P04629	11.6
-CHEMBL1976376	P06239	14.7003
-CHEMBL1976376	P06241	14.9996
-CHEMBL1976376	P07333	11.7
-CHEMBL1976376	P07949	13.2
-CHEMBL1976376	P08069	11.7
-CHEMBL1976376	P08581	11.7
-CHEMBL1976376	P11309	11.3
-CHEMBL1976376	P11362	11.5
-CHEMBL1976376	P16234	12.5
-CHEMBL1976376	P17612	12
-CHEMBL1976376	P17948	11.6
-CHEMBL1976376	P34947	11.5
-CHEMBL1976376	P35968	12.5
-CHEMBL1976376	P36507	14.3
-CHEMBL1976376	P36888	12.1
-CHEMBL1976376	P45983	11.4
-CHEMBL1976376	P45984	11.5
-CHEMBL1976376	P48729	11.5
-CHEMBL1976376	P49336	12.7
-CHEMBL1976376	P49760	11.5
-CHEMBL1976376	P49841	11.5
-CHEMBL1976376	P50613	11.5
-CHEMBL1976376	P50750	11.9
-CHEMBL1976376	P51812	11.5
-CHEMBL1976376	P51955	11.6
-CHEMBL1976376	P52333	11.4
-CHEMBL1976376	P53667	11.6
-CHEMBL1976376	Q00535	11.6
-CHEMBL1976376	Q02750	14.4002
-CHEMBL1976376	Q04759	11.7
-CHEMBL1976376	Q04771	11.5
-CHEMBL1976376	Q04912	11.5
-CHEMBL1976376	Q05397	11.3
-CHEMBL1976376	Q06187	13.2
-CHEMBL1976376	Q07912	12.6
-CHEMBL1976376	Q13131	11.6
-CHEMBL1976376	Q13464	11.5
-CHEMBL1976376	Q13627	11.8
-CHEMBL1976376	Q16288	11.7
-CHEMBL1976376	Q16539	11.5
-CHEMBL1976376	Q16620	11.8
-CHEMBL1976376	Q8IU85	11.7
-CHEMBL1976376	Q96GD4	12.1
-CHEMBL1976376	Q9HAZ1	11.7
-CHEMBL1976376	Q9UHD2	11.6
-CHEMBL1976376	Q9UM73	11.3
-CHEMBL1976376	Q9UQM7	11.5
-CHEMBL1977134	O14757	11.6
-CHEMBL1977134	O14965	11.9
-CHEMBL1977134	O43293	11.4
-CHEMBL1977134	O60674	11.7
-CHEMBL1977134	O95819	11.4
-CHEMBL1977134	O96013	11.4
-CHEMBL1977134	P00519	12.8
-CHEMBL1977134	P04629	13.1
-CHEMBL1977134	P06239	13.6
-CHEMBL1977134	P06241	12.6
-CHEMBL1977134	P07333	13.3
-CHEMBL1977134	P07949	14.5001
-CHEMBL1977134	P08069	11.7
-CHEMBL1977134	P08581	11.7
-CHEMBL1977134	P11309	11.3
-CHEMBL1977134	P11362	11.5
-CHEMBL1977134	P16234	13.9
-CHEMBL1977134	P17612	12
-CHEMBL1977134	P17948	12.7
-CHEMBL1977134	P34947	11.5
-CHEMBL1977134	P35968	14
-CHEMBL1977134	P36507	11.5
-CHEMBL1977134	P36888	13.4
-CHEMBL1977134	P45983	11.4
-CHEMBL1977134	P45984	11.5
-CHEMBL1977134	P48729	11.5
-CHEMBL1977134	P49336	13.7
-CHEMBL1977134	P49760	11.5
-CHEMBL1977134	P49841	11.5
-CHEMBL1977134	P50613	11.5
-CHEMBL1977134	P50750	11.9
-CHEMBL1977134	P51812	11.5
-CHEMBL1977134	P51955	12
-CHEMBL1977134	P52333	11.4
-CHEMBL1977134	P53667	11.6
-CHEMBL1977134	Q00535	11.6
-CHEMBL1977134	Q02750	11.6
-CHEMBL1977134	Q04759	11.7
-CHEMBL1977134	Q04771	11.5
-CHEMBL1977134	Q04912	11.5
-CHEMBL1977134	Q05397	11.3
-CHEMBL1977134	Q06187	12.6
-CHEMBL1977134	Q07912	12.8
-CHEMBL1977134	Q13131	11.6
-CHEMBL1977134	Q13464	11.5
-CHEMBL1977134	Q13627	11.8
-CHEMBL1977134	Q16288	13.9
-CHEMBL1977134	Q16539	11.5
-CHEMBL1977134	Q16620	14
-CHEMBL1977134	Q8IU85	11.7
-CHEMBL1977134	Q96GD4	12.1
-CHEMBL1977134	Q9HAZ1	11.7
-CHEMBL1977134	Q9UHD2	11.6
-CHEMBL1977134	Q9UM73	11.3
-CHEMBL1977134	Q9UQM7	11.5
-CHEMBL1977138	O14757	11.9
-CHEMBL1977138	O14965	12.8
-CHEMBL1977138	O43293	13.1
-CHEMBL1977138	O60674	13.3
-CHEMBL1977138	O95819	12.3
-CHEMBL1977138	O96013	12.2
-CHEMBL1977138	P00519	12.3
-CHEMBL1977138	P04629	11.6
-CHEMBL1977138	P06239	12.3
-CHEMBL1977138	P06241	12.5
-CHEMBL1977138	P07333	12.7
-CHEMBL1977138	P07949	12.5
-CHEMBL1977138	P08069	12.1
-CHEMBL1977138	P08581	12.4
-CHEMBL1977138	P11309	11.8
-CHEMBL1977138	P11362	13
-CHEMBL1977138	P16234	11.9
-CHEMBL1977138	P17612	12.2
-CHEMBL1977138	P17948	12.7
-CHEMBL1977138	P34947	12.2
-CHEMBL1977138	P35968	12.95
-CHEMBL1977138	P36507	11.5
-CHEMBL1977138	P36888	11.6
-CHEMBL1977138	P45983	12.5
-CHEMBL1977138	P45984	11.9
-CHEMBL1977138	P48729	12.1
-CHEMBL1977138	P49336	14.2002
-CHEMBL1977138	P49760	14.4002
-CHEMBL1977138	P49841	12.3
-CHEMBL1977138	P50613	13.6
-CHEMBL1977138	P50750	12.8
-CHEMBL1977138	P51812	12
-CHEMBL1977138	P51955	11.6
-CHEMBL1977138	P52333	12.9
-CHEMBL1977138	P53667	12.4
-CHEMBL1977138	Q00535	14
-CHEMBL1977138	Q02750	11.8
-CHEMBL1977138	Q04759	12.6
-CHEMBL1977138	Q04771	12.2
-CHEMBL1977138	Q04912	12.9
-CHEMBL1977138	Q05397	13
-CHEMBL1977138	Q06187	11.7
-CHEMBL1977138	Q07912	13.1
-CHEMBL1977138	Q13131	13.3
-CHEMBL1977138	Q13464	12.2
-CHEMBL1977138	Q13627	13.3
-CHEMBL1977138	Q16288	12.4
-CHEMBL1977138	Q16539	11.6
-CHEMBL1977138	Q16620	12.9
-CHEMBL1977138	Q8IU85	11.9
-CHEMBL1977138	Q96GD4	13.6
-CHEMBL1977138	Q9HAZ1	15.1
-CHEMBL1977138	Q9UHD2	11.7
-CHEMBL1977138	Q9UM73	13.3
-CHEMBL1977138	Q9UQM7	12.7
-CHEMBL1977634	O14757	11.6
-CHEMBL1977634	O43293	11.4
-CHEMBL1977634	O60674	11.7
-CHEMBL1977634	O95819	11.4
-CHEMBL1977634	O96013	11.4
-CHEMBL1977634	P00519	11.7
-CHEMBL1977634	P04629	11.6
-CHEMBL1977634	P06239	11.3
-CHEMBL1977634	P06241	11.3
-CHEMBL1977634	P07333	11.7
-CHEMBL1977634	P07949	11.6
-CHEMBL1977634	P08069	11.7
-CHEMBL1977634	P08581	11.7
-CHEMBL1977634	P11309	11.3
-CHEMBL1977634	P11362	11.5
-CHEMBL1977634	P16234	11.7
-CHEMBL1977634	P17948	11.5
-CHEMBL1977634	P34947	11.5
-CHEMBL1977634	P36507	11.5
-CHEMBL1977634	P36888	11.6
-CHEMBL1977634	P45983	11.4
-CHEMBL1977634	P45984	11.5
-CHEMBL1977634	P48729	11.5
-CHEMBL1977634	P49336	12.1
-CHEMBL1977634	P49760	11.5
-CHEMBL1977634	P49841	11.5
-CHEMBL1977634	P50613	11.5
-CHEMBL1977634	P51812	11.5
-CHEMBL1977634	P51955	11.6
-CHEMBL1977634	P52333	11.4
-CHEMBL1977634	P53667	11.6
-CHEMBL1977634	Q00535	11.6
-CHEMBL1977634	Q02750	11.6
-CHEMBL1977634	Q04771	11.5
-CHEMBL1977634	Q04912	11.5
-CHEMBL1977634	Q05397	11.3
-CHEMBL1977634	Q06187	11.3
-CHEMBL1977634	Q07912	11.5
-CHEMBL1977634	Q13131	11.6
-CHEMBL1977634	Q13464	11.5
-CHEMBL1977634	Q16288	11.6
-CHEMBL1977634	Q16539	12.7
-CHEMBL1977634	Q16620	11.5
-CHEMBL1977634	Q8IU85	11.7
-CHEMBL1977634	Q96GD4	11.5
-CHEMBL1977634	Q9HAZ1	11.7
-CHEMBL1977634	Q9UHD2	11.6
-CHEMBL1977634	Q9UM73	11.3
-CHEMBL1977634	Q9UQM7	11.5
-CHEMBL1977713	O14757	11.2
-CHEMBL1977713	O15075	11.1
-CHEMBL1977713	O15264	11.2
-CHEMBL1977713	O75116	11.2
-CHEMBL1977713	O95819	11.1
-CHEMBL1977713	P06493	11.2
-CHEMBL1977713	P11309	11.1
-CHEMBL1977713	P17612	11.2
-CHEMBL1977713	P24941	11.2
-CHEMBL1977713	P28482	11.2
-CHEMBL1977713	P31749	11.2
-CHEMBL1977713	P31751	11.2
-CHEMBL1977713	P35968	11.2
-CHEMBL1977713	P48730	11.2
-CHEMBL1977713	P49137	11.2
-CHEMBL1977713	P49760	11.2
-CHEMBL1977713	P51617	11.2
-CHEMBL1977713	P51955	11.1
-CHEMBL1977713	P53350	11.2
-CHEMBL1977713	P53667	11.1
-CHEMBL1977713	Q00535	11.1
-CHEMBL1977713	Q13153	11.1
-CHEMBL1977713	Q13188	11.2
-CHEMBL1977713	Q13464	11.1
-CHEMBL1977713	Q13554	11.2
-CHEMBL1977713	Q16513	11.2
-CHEMBL1977713	Q16644	11.1
-CHEMBL1977713	Q7KZI7	11.2
-CHEMBL1977713	Q96KB5	11.1
-CHEMBL1977713	Q96SB4	11.2
-CHEMBL1977713	Q9H2G2	11.1
-CHEMBL1977713	Q9H4B4	11.2
-CHEMBL1977713	Q9HAZ1	12.2
-CHEMBL1977713	Q9HBH9	11.1
-CHEMBL1977713	Q9NWZ3	11.1
-CHEMBL1977713	Q9NYL2	11.2
-CHEMBL1977749	O14757	11.6
-CHEMBL1977749	O14965	12.2
-CHEMBL1977749	O43293	11.5
-CHEMBL1977749	O60674	11.7
-CHEMBL1977749	O95819	12.3
-CHEMBL1977749	O96013	11.4
-CHEMBL1977749	P00519	11.7
-CHEMBL1977749	P04629	11.6
-CHEMBL1977749	P06239	11.3
-CHEMBL1977749	P06241	11.3
-CHEMBL1977749	P07333	11.7
-CHEMBL1977749	P07949	11.9
-CHEMBL1977749	P08069	12.4
-CHEMBL1977749	P08581	12.6
-CHEMBL1977749	P11309	12.5
-CHEMBL1977749	P11362	11.5
-CHEMBL1977749	P16234	11.7
-CHEMBL1977749	P17612	12
-CHEMBL1977749	P17948	11.5
-CHEMBL1977749	P34947	11.5
-CHEMBL1977749	P35968	12.1
-CHEMBL1977749	P36507	11.5
-CHEMBL1977749	P36888	11.6
-CHEMBL1977749	P45983	12.8
-CHEMBL1977749	P45984	12.3
-CHEMBL1977749	P48729	11.5
-CHEMBL1977749	P49336	12.4
-CHEMBL1977749	P49760	12.2
-CHEMBL1977749	P49841	11.5
-CHEMBL1977749	P50613	11.5
-CHEMBL1977749	P50750	12.3
-CHEMBL1977749	P51812	11.5
-CHEMBL1977749	P51955	11.6
-CHEMBL1977749	P52333	11.4
-CHEMBL1977749	P53667	11.6
-CHEMBL1977749	Q00535	12.5
-CHEMBL1977749	Q02750	11.6
-CHEMBL1977749	Q04759	11.7
-CHEMBL1977749	Q04771	12
-CHEMBL1977749	Q04912	11.5
-CHEMBL1977749	Q05397	11.8
-CHEMBL1977749	Q06187	11.3
-CHEMBL1977749	Q07912	11.5
-CHEMBL1977749	Q13131	11.6
-CHEMBL1977749	Q13464	11.5
-CHEMBL1977749	Q13627	11.8
-CHEMBL1977749	Q16288	11.6
-CHEMBL1977749	Q16539	11.5
-CHEMBL1977749	Q16620	11.5
-CHEMBL1977749	Q8IU85	11.7
-CHEMBL1977749	Q96GD4	12.4
-CHEMBL1977749	Q9HAZ1	13.7
-CHEMBL1977749	Q9UHD2	11.7
-CHEMBL1977749	Q9UM73	12.7
-CHEMBL1977749	Q9UQM7	11.5
-CHEMBL1978166	O14757	11.6
-CHEMBL1978166	O14965	12.8
-CHEMBL1978166	O43293	11.9
-CHEMBL1978166	O60674	11.9
-CHEMBL1978166	O75116	12.5
-CHEMBL1978166	O95819	12.2
-CHEMBL1978166	O96013	12.3
-CHEMBL1978166	P00519	13
-CHEMBL1978166	P04629	12.3
-CHEMBL1978166	P06239	12.6
-CHEMBL1978166	P06241	12.2
-CHEMBL1978166	P07333	13.5
-CHEMBL1978166	P07949	13.6
-CHEMBL1978166	P08069	12.1
-CHEMBL1978166	P08581	12.6
-CHEMBL1978166	P08631	12
-CHEMBL1978166	P08922	11.6
-CHEMBL1978166	P10721	12.4
-CHEMBL1978166	P11309	12
-CHEMBL1978166	P11362	12.9
-CHEMBL1978166	P16234	13.8001
-CHEMBL1978166	P17612	12.8
-CHEMBL1978166	P17948	13.3
-CHEMBL1978166	P27448	11.4
-CHEMBL1978166	P34947	11.7
-CHEMBL1978166	P35968	14.5001
-CHEMBL1978166	P36507	12.4
-CHEMBL1978166	P36888	13.4
-CHEMBL1978166	P45983	11.8
-CHEMBL1978166	P45984	11.6
-CHEMBL1978166	P48729	12.3
-CHEMBL1978166	P49336	13.1
-CHEMBL1978166	P49760	11.6
-CHEMBL1978166	P49841	12.3
-CHEMBL1978166	P50613	12.4
-CHEMBL1978166	P50750	12.1
-CHEMBL1978166	P51812	12.6
-CHEMBL1978166	P51955	12.5
-CHEMBL1978166	P52333	11.9
-CHEMBL1978166	P53667	11.6
-CHEMBL1978166	P53779	11.6
-CHEMBL1978166	Q00535	12
-CHEMBL1978166	Q02750	12.4
-CHEMBL1978166	Q04759	12.1
-CHEMBL1978166	Q04771	11.6
-CHEMBL1978166	Q04912	12.2
-CHEMBL1978166	Q05397	12.3
-CHEMBL1978166	Q06187	13
-CHEMBL1978166	Q07912	12.6
-CHEMBL1978166	Q13131	11.8
-CHEMBL1978166	Q13188	11.7
-CHEMBL1978166	Q13464	12.8
-CHEMBL1978166	Q13627	12.2
-CHEMBL1978166	Q14680	11.8
-CHEMBL1978166	Q16288	12.6
-CHEMBL1978166	Q16539	12.1
-CHEMBL1978166	Q16620	12.7
-CHEMBL1978166	Q8IU85	12.3
-CHEMBL1978166	Q96GD4	13.4
-CHEMBL1978166	Q96L34	11.4
-CHEMBL1978166	Q96RR4	11.7
-CHEMBL1978166	Q9HAZ1	11.9
-CHEMBL1978166	Q9UHD2	11.9
-CHEMBL1978166	Q9UM73	12.3
-CHEMBL1978166	Q9UQM7	11.9
-CHEMBL1978167	O14757	11.6
-CHEMBL1978167	O14965	13.1
-CHEMBL1978167	O43293	11.4
-CHEMBL1978167	O60674	12
-CHEMBL1978167	O95819	11.4
-CHEMBL1978167	O96013	11.4
-CHEMBL1978167	P00519	12
-CHEMBL1978167	P04629	11.6
-CHEMBL1978167	P06239	11.3
-CHEMBL1978167	P06241	11.3
-CHEMBL1978167	P07333	11.7
-CHEMBL1978167	P07949	12.2
-CHEMBL1978167	P08069	11.7
-CHEMBL1978167	P08581	11.7
-CHEMBL1978167	P11309	11.3
-CHEMBL1978167	P11362	11.5
-CHEMBL1978167	P16234	11.7
-CHEMBL1978167	P17612	12
-CHEMBL1978167	P17948	11.5
-CHEMBL1978167	P34947	11.5
-CHEMBL1978167	P35968	12
-CHEMBL1978167	P36507	11.5
-CHEMBL1978167	P36888	12.1
-CHEMBL1978167	P45983	11.4
-CHEMBL1978167	P45984	11.5
-CHEMBL1978167	P48729	11.5
-CHEMBL1978167	P49336	11.5
-CHEMBL1978167	P49760	11.5
-CHEMBL1978167	P49841	11.6
-CHEMBL1978167	P50613	12.4
-CHEMBL1978167	P50750	11.9
-CHEMBL1978167	P51812	11.5
-CHEMBL1978167	P51955	11.6
-CHEMBL1978167	P52333	11.4
-CHEMBL1978167	P53667	11.8
-CHEMBL1978167	Q00535	13.3
-CHEMBL1978167	Q02750	11.6
-CHEMBL1978167	Q04759	11.7
-CHEMBL1978167	Q04771	11.5
-CHEMBL1978167	Q04912	11.5
-CHEMBL1978167	Q05397	11.4
-CHEMBL1978167	Q06187	11.3
-CHEMBL1978167	Q07912	11.5
-CHEMBL1978167	Q13131	11.9
-CHEMBL1978167	Q13464	11.6
-CHEMBL1978167	Q13627	11.8
-CHEMBL1978167	Q16288	11.6
-CHEMBL1978167	Q16539	11.5
-CHEMBL1978167	Q16620	11.5
-CHEMBL1978167	Q8IU85	11.7
-CHEMBL1978167	Q96GD4	12.6
-CHEMBL1978167	Q9HAZ1	12.5
-CHEMBL1978167	Q9UHD2	11.6
-CHEMBL1978167	Q9UM73	11.3
-CHEMBL1978167	Q9UQM7	11.5
-CHEMBL1978195	O14757	11.6
-CHEMBL1978195	O14965	11.9
-CHEMBL1978195	O43293	12.6
-CHEMBL1978195	O60674	11.7
-CHEMBL1978195	O95819	11.4
-CHEMBL1978195	O96013	11.4
-CHEMBL1978195	P00519	11.7
-CHEMBL1978195	P04629	11.6
-CHEMBL1978195	P06239	11.3
-CHEMBL1978195	P06241	11.3
-CHEMBL1978195	P07333	11.7
-CHEMBL1978195	P07949	11.6
-CHEMBL1978195	P08069	11.7
-CHEMBL1978195	P08581	11.7
-CHEMBL1978195	P11309	11.6
-CHEMBL1978195	P11362	11.5
-CHEMBL1978195	P16234	11.7
-CHEMBL1978195	P17612	12.6
-CHEMBL1978195	P17948	11.7
-CHEMBL1978195	P34947	11.8
-CHEMBL1978195	P35968	12.4
-CHEMBL1978195	P36507	12.1
-CHEMBL1978195	P36888	11.6
-CHEMBL1978195	P45983	11.9
-CHEMBL1978195	P45984	11.5
-CHEMBL1978195	P48729	12.5
-CHEMBL1978195	P49336	14.7003
-CHEMBL1978195	P49760	12
-CHEMBL1978195	P49841	13.1
-CHEMBL1978195	P50613	12
-CHEMBL1978195	P50750	12.3
-CHEMBL1978195	P51812	11.6
-CHEMBL1978195	P51955	11.6
-CHEMBL1978195	P52333	11.4
-CHEMBL1978195	P53667	11.6
-CHEMBL1978195	Q00535	13.6
-CHEMBL1978195	Q02750	12.4
-CHEMBL1978195	Q04759	12.3
-CHEMBL1978195	Q04771	12
-CHEMBL1978195	Q04912	11.6
-CHEMBL1978195	Q05397	11.3
-CHEMBL1978195	Q06187	11.3
-CHEMBL1978195	Q07912	11.5
-CHEMBL1978195	Q13131	11.6
-CHEMBL1978195	Q13464	11.6
-CHEMBL1978195	Q13627	11.8
-CHEMBL1978195	Q16288	11.6
-CHEMBL1978195	Q16539	11.5
-CHEMBL1978195	Q16620	11.5
-CHEMBL1978195	Q8IU85	11.7
-CHEMBL1978195	Q96GD4	11.5
-CHEMBL1978195	Q9HAZ1	12.9
-CHEMBL1978195	Q9UHD2	11.6
-CHEMBL1978195	Q9UM73	11.3
-CHEMBL1978195	Q9UQM7	11.5
-CHEMBL1978371	O14757	13.1
-CHEMBL1978371	O14965	12.6
-CHEMBL1978371	O43293	11.4
-CHEMBL1978371	O60674	11.7
-CHEMBL1978371	O95819	11.4
-CHEMBL1978371	O96013	11.4
-CHEMBL1978371	P00519	12
-CHEMBL1978371	P04629	12.4
-CHEMBL1978371	P06239	11.3
-CHEMBL1978371	P06241	11.3
-CHEMBL1978371	P07333	11.7
-CHEMBL1978371	P07949	11.6
-CHEMBL1978371	P08069	11.7
-CHEMBL1978371	P08581	12.7
-CHEMBL1978371	P11309	12.4
-CHEMBL1978371	P11362	12.1
-CHEMBL1978371	P16234	11.9
-CHEMBL1978371	P17612	12
-CHEMBL1978371	P17948	11.6
-CHEMBL1978371	P34947	12
-CHEMBL1978371	P35968	11.7
-CHEMBL1978371	P36507	12.4
-CHEMBL1978371	P36888	11.7
-CHEMBL1978371	P45983	12.5
-CHEMBL1978371	P45984	12.6
-CHEMBL1978371	P48729	11.5
-CHEMBL1978371	P49336	12.5
-CHEMBL1978371	P49760	11.5
-CHEMBL1978371	P49841	12.4
-CHEMBL1978371	P50613	12
-CHEMBL1978371	P50750	12.5
-CHEMBL1978371	P51812	12.1
-CHEMBL1978371	P51955	12.7
-CHEMBL1978371	P52333	11.4
-CHEMBL1978371	P53667	12.9
-CHEMBL1978371	Q00535	11.6
-CHEMBL1978371	Q02750	12.1
-CHEMBL1978371	Q04759	11.9
-CHEMBL1978371	Q04771	11.5
-CHEMBL1978371	Q04912	11.5
-CHEMBL1978371	Q05397	11.3
-CHEMBL1978371	Q06187	11.7
-CHEMBL1978371	Q07912	11.5
-CHEMBL1978371	Q13131	11.7
-CHEMBL1978371	Q13464	11.9
-CHEMBL1978371	Q13627	11.9
-CHEMBL1978371	Q16288	12.1
-CHEMBL1978371	Q16539	11.5
-CHEMBL1978371	Q16620	11.6
-CHEMBL1978371	Q8IU85	12.5
-CHEMBL1978371	Q96GD4	12
-CHEMBL1978371	Q9HAZ1	12.2
-CHEMBL1978371	Q9UHD2	11.6
-CHEMBL1978371	Q9UM73	11.4
-CHEMBL1978371	Q9UQM7	11.6
-CHEMBL1978562	O14757	11.6
-CHEMBL1978562	O14965	12.2
-CHEMBL1978562	O43293	11.4
-CHEMBL1978562	O60674	12.4
-CHEMBL1978562	O95819	11.4
-CHEMBL1978562	O96013	11.5
-CHEMBL1978562	P00519	12.2
-CHEMBL1978562	P04629	12.2
-CHEMBL1978562	P06239	11.4
-CHEMBL1978562	P06241	11.6
-CHEMBL1978562	P07333	11.8
-CHEMBL1978562	P07949	12.1
-CHEMBL1978562	P08069	11.8
-CHEMBL1978562	P08581	12.2
-CHEMBL1978562	P11309	12
-CHEMBL1978562	P11362	12
-CHEMBL1978562	P16234	11.7
-CHEMBL1978562	P17612	12
-CHEMBL1978562	P17948	11.5
-CHEMBL1978562	P34947	11.5
-CHEMBL1978562	P35968	11.7
-CHEMBL1978562	P36507	11.5
-CHEMBL1978562	P36888	12.3
-CHEMBL1978562	P45983	11.8
-CHEMBL1978562	P45984	11.9
-CHEMBL1978562	P48729	11.5
-CHEMBL1978562	P49336	11.8
-CHEMBL1978562	P49760	11.5
-CHEMBL1978562	P49841	12.3
-CHEMBL1978562	P50613	12.7
-CHEMBL1978562	P50750	12
-CHEMBL1978562	P51812	12.1
-CHEMBL1978562	P51955	11.6
-CHEMBL1978562	P52333	11.7
-CHEMBL1978562	P53667	11.6
-CHEMBL1978562	Q00535	13.4
-CHEMBL1978562	Q02750	12.1
-CHEMBL1978562	Q04759	11.7
-CHEMBL1978562	Q04771	11.5
-CHEMBL1978562	Q04912	11.7
-CHEMBL1978562	Q05397	11.3
-CHEMBL1978562	Q06187	11.3
-CHEMBL1978562	Q07912	11.5
-CHEMBL1978562	Q13131	11.9
-CHEMBL1978562	Q13464	11.5
-CHEMBL1978562	Q13627	11.8
-CHEMBL1978562	Q16288	12.2
-CHEMBL1978562	Q16539	11.8
-CHEMBL1978562	Q16620	11.8
-CHEMBL1978562	Q8IU85	11.7
-CHEMBL1978562	Q96GD4	12.1
-CHEMBL1978562	Q9HAZ1	11.7
-CHEMBL1978562	Q9UHD2	11.6
-CHEMBL1978562	Q9UM73	11.6
-CHEMBL1978562	Q9UQM7	11.5
-CHEMBL1998110	O14757	11.6
-CHEMBL1998110	O14965	11.9
-CHEMBL1998110	O43293	11.4
-CHEMBL1998110	O60674	11.7
-CHEMBL1998110	O95819	11.4
-CHEMBL1998110	O96013	11.4
-CHEMBL1998110	P00519	11.7
-CHEMBL1998110	P04629	11.6
-CHEMBL1998110	P06239	11.3
-CHEMBL1998110	P06241	11.3
-CHEMBL1998110	P07333	11.7
-CHEMBL1998110	P07949	11.6
-CHEMBL1998110	P08069	11.7
-CHEMBL1998110	P08581	11.7
-CHEMBL1998110	P11309	11.3
-CHEMBL1998110	P11362	11.5
-CHEMBL1998110	P16234	11.7
-CHEMBL1998110	P17612	12
-CHEMBL1998110	P17948	11.5
-CHEMBL1998110	P34947	11.5
-CHEMBL1998110	P35968	11.7
-CHEMBL1998110	P36507	11.5
-CHEMBL1998110	P36888	11.6
-CHEMBL1998110	P45983	11.4
-CHEMBL1998110	P45984	11.5
-CHEMBL1998110	P48729	11.5
-CHEMBL1998110	P49336	11.5
-CHEMBL1998110	P49760	11.5
-CHEMBL1998110	P49841	11.5
-CHEMBL1998110	P50613	11.5
-CHEMBL1998110	P50750	11.9
-CHEMBL1998110	P51812	11.5
-CHEMBL1998110	P51955	11.6
-CHEMBL1998110	P52333	11.4
-CHEMBL1998110	P53667	11.6
-CHEMBL1998110	Q00535	11.6
-CHEMBL1998110	Q02750	11.6
-CHEMBL1998110	Q04759	11.7
-CHEMBL1998110	Q04771	11.5
-CHEMBL1998110	Q04912	11.5
-CHEMBL1998110	Q05397	11.3
-CHEMBL1998110	Q06187	11.3
-CHEMBL1998110	Q07912	11.5
-CHEMBL1998110	Q13131	11.6
-CHEMBL1998110	Q13464	13.6
-CHEMBL1998110	Q13627	11.8
-CHEMBL1998110	Q16288	11.6
-CHEMBL1998110	Q16539	11.5
-CHEMBL1998110	Q16620	11.5
-CHEMBL1998110	Q8IU85	11.7
-CHEMBL1998110	Q96GD4	11.5
-CHEMBL1998110	Q9HAZ1	11.7
-CHEMBL1998110	Q9UHD2	11.6
-CHEMBL1998110	Q9UM73	11.3
-CHEMBL1998110	Q9UQM7	11.5
-CHEMBL1978656	O14757	11.2
-CHEMBL1978656	O14965	11.3
-CHEMBL1978656	O15264	11.2
-CHEMBL1978656	O75116	11.2
-CHEMBL1978656	P06493	11.2
-CHEMBL1978656	P11309	12.3
-CHEMBL1978656	P17612	11.2
-CHEMBL1978656	P23443	11.3
-CHEMBL1978656	P24941	11.2
-CHEMBL1978656	P27448	11.3
-CHEMBL1978656	P28482	11.2
-CHEMBL1978656	P31749	11.6
-CHEMBL1978656	P31751	11.2
-CHEMBL1978656	P35968	11.2
-CHEMBL1978656	P48730	11.2
-CHEMBL1978656	P49137	11.2
-CHEMBL1978656	P49841	11.3
-CHEMBL1978656	P51812	11.2
-CHEMBL1978656	P51955	11.1
-CHEMBL1978656	P53350	11.2
-CHEMBL1978656	P53667	11.1
-CHEMBL1978656	P53778	11.3
-CHEMBL1978656	P68400	11.3
-CHEMBL1978656	Q00535	11.1
-CHEMBL1978656	Q13153	11.1
-CHEMBL1978656	Q13188	11.2
-CHEMBL1978656	Q13464	11.1
-CHEMBL1978656	Q13627	11.3
-CHEMBL1978656	Q14012	11.2
-CHEMBL1978656	Q16644	11.1
-CHEMBL1978656	Q7KZI7	11.2
-CHEMBL1978656	Q96GD4	11.3
-CHEMBL1978656	Q9H4B4	11.2
-CHEMBL1978656	Q9NWZ3	11.1
-CHEMBL1979690	O14757	12.3
-CHEMBL1979690	O14965	13.8001
-CHEMBL1979690	O43293	12.8
-CHEMBL1979690	O60674	14.7003
-CHEMBL1979690	O95819	12.5
-CHEMBL1979690	O96013	13
-CHEMBL1979690	P00519	13.1
-CHEMBL1979690	P04629	12.5
-CHEMBL1979690	P06239	13.6
-CHEMBL1979690	P06241	12.9
-CHEMBL1979690	P07333	13.9
-CHEMBL1979690	P07949	14.4002
-CHEMBL1979690	P08069	13.9
-CHEMBL1979690	P08581	12.8
-CHEMBL1979690	P11309	12.1
-CHEMBL1979690	P11362	13.2
-CHEMBL1979690	P16234	12.8
-CHEMBL1979690	P17612	13.1
-CHEMBL1979690	P17948	13.2
-CHEMBL1979690	P30291	14.2002
-CHEMBL1979690	P34947	11.5
-CHEMBL1979690	P35968	14
-CHEMBL1979690	P36507	12.9
-CHEMBL1979690	P36888	13.6
-CHEMBL1979690	P45983	13.5
-CHEMBL1979690	P45984	13
-CHEMBL1979690	P48729	11.5
-CHEMBL1979690	P49336	11.5
-CHEMBL1979690	P49760	12.7
-CHEMBL1979690	P49841	11.5
-CHEMBL1979690	P50613	13.2
-CHEMBL1979690	P50750	12.4
-CHEMBL1979690	P51812	13
-CHEMBL1979690	P51955	11.7
-CHEMBL1979690	P52333	13.8001
-CHEMBL1979690	P53667	12.6
-CHEMBL1979690	Q00535	13.1
-CHEMBL1979690	Q02750	13
-CHEMBL1979690	Q04759	11.8
-CHEMBL1979690	Q04771	13.1
-CHEMBL1979690	Q04912	12.5
-CHEMBL1979690	Q05397	13.3
-CHEMBL1979690	Q06187	12.5
-CHEMBL1979690	Q07912	13.3
-CHEMBL1979690	Q13131	13.1
-CHEMBL1979690	Q13464	12.7
-CHEMBL1979690	Q13627	12.3
-CHEMBL1979690	Q16288	12.3
-CHEMBL1979690	Q16539	11.5
-CHEMBL1979690	Q16620	13.1
-CHEMBL1979690	Q8IU85	12.2
-CHEMBL1979690	Q96GD4	12.9
-CHEMBL1979690	Q9HAZ1	13.7
-CHEMBL1979690	Q9UHD2	13.1
-CHEMBL1979690	Q9UM73	13.7
-CHEMBL1979690	Q9UQM7	11.5
-CHEMBL1980167	O14757	12.4
-CHEMBL1980167	O14965	12.4
-CHEMBL1980167	O43293	11.4
-CHEMBL1980167	O60674	11.7
-CHEMBL1980167	O95819	11.4
-CHEMBL1980167	O96013	11.4
-CHEMBL1980167	P00519	12
-CHEMBL1980167	P04629	12.5
-CHEMBL1980167	P06239	11.3
-CHEMBL1980167	P06241	11.3
-CHEMBL1980167	P07333	11.8
-CHEMBL1980167	P07949	11.8
-CHEMBL1980167	P08069	11.7
-CHEMBL1980167	P08581	12.7
-CHEMBL1980167	P11309	12.6
-CHEMBL1980167	P11362	12.1
-CHEMBL1980167	P16234	11.7
-CHEMBL1980167	P17612	12.1
-CHEMBL1980167	P17948	11.5
-CHEMBL1980167	P34947	12
-CHEMBL1980167	P35968	11.8
-CHEMBL1980167	P36507	12.6
-CHEMBL1980167	P36888	11.7
-CHEMBL1980167	P45983	11.9
-CHEMBL1980167	P45984	11.5
-CHEMBL1980167	P48729	11.5
-CHEMBL1980167	P49336	12.2
-CHEMBL1980167	P49760	11.5
-CHEMBL1980167	P49841	12.6
-CHEMBL1980167	P50613	11.6
-CHEMBL1980167	P51812	11.7
-CHEMBL1980167	P51955	11.6
-CHEMBL1980167	P52333	11.4
-CHEMBL1980167	P53667	12.7
-CHEMBL1980167	Q00535	11.6
-CHEMBL1980167	Q02750	11.9
-CHEMBL1980167	Q04759	12
-CHEMBL1980167	Q04771	11.5
-CHEMBL1980167	Q04912	11.6
-CHEMBL1980167	Q05397	11.3
-CHEMBL1980167	Q06187	11.3
-CHEMBL1980167	Q07912	11.5
-CHEMBL1980167	Q13131	11.7
-CHEMBL1980167	Q13464	11.5
-CHEMBL1980167	Q16288	11.8
-CHEMBL1980167	Q16539	12
-CHEMBL1980167	Q16620	11.5
-CHEMBL1980167	Q8IU85	12.1
-CHEMBL1980167	Q96GD4	12.1
-CHEMBL1980167	Q9HAZ1	11.7
-CHEMBL1980167	Q9UHD2	11.6
-CHEMBL1980167	Q9UM73	11.8
-CHEMBL1980167	Q9UQM7	11.8
-CHEMBL1980246	O14757	11.6
-CHEMBL1980246	O14965	11.9
-CHEMBL1980246	O43293	11.4
-CHEMBL1980246	O60674	11.7
-CHEMBL1980246	O95819	11.4
-CHEMBL1980246	O96013	11.4
-CHEMBL1980246	P00519	11.7
-CHEMBL1980246	P04629	11.6
-CHEMBL1980246	P06239	11.3
-CHEMBL1980246	P06241	11.3
-CHEMBL1980246	P07333	11.9
-CHEMBL1980246	P07949	11.6
-CHEMBL1980246	P08069	11.7
-CHEMBL1980246	P08581	11.7
-CHEMBL1980246	P11309	11.3
-CHEMBL1980246	P11362	11.5
-CHEMBL1980246	P16234	11.7
-CHEMBL1980246	P17612	12
-CHEMBL1980246	P17948	11.5
-CHEMBL1980246	P34947	11.5
-CHEMBL1980246	P35968	11.7
-CHEMBL1980246	P36507	11.5
-CHEMBL1980246	P36888	11.6
-CHEMBL1980246	P45983	11.4
-CHEMBL1980246	P45984	11.5
-CHEMBL1980246	P48729	11.5
-CHEMBL1980246	P49336	11.5
-CHEMBL1980246	P49760	11.5
-CHEMBL1980246	P49841	11.5
-CHEMBL1980246	P50613	11.5
-CHEMBL1980246	P50750	13
-CHEMBL1980246	P51812	11.5
-CHEMBL1980246	P51955	11.6
-CHEMBL1980246	P52333	11.4
-CHEMBL1980246	P53667	11.6
-CHEMBL1980246	Q00535	12.5
-CHEMBL1980246	Q02750	11.6
-CHEMBL1980246	Q04759	11.7
-CHEMBL1980246	Q04771	11.9
-CHEMBL1980246	Q04912	11.5
-CHEMBL1980246	Q05397	11.3
-CHEMBL1980246	Q06187	11.3
-CHEMBL1980246	Q07912	11.5
-CHEMBL1980246	Q13131	11.6
-CHEMBL1980246	Q13464	11.5
-CHEMBL1980246	Q13627	11.8
-CHEMBL1980246	Q16288	11.6
-CHEMBL1980246	Q16539	11.5
-CHEMBL1980246	Q16620	11.5
-CHEMBL1980246	Q8IU85	11.7
-CHEMBL1980246	Q96GD4	11.5
-CHEMBL1980246	Q9HAZ1	11.7
-CHEMBL1980246	Q9UHD2	11.6
-CHEMBL1980246	Q9UM73	11.3
-CHEMBL1980246	Q9UQM7	11.5
-CHEMBL1980329	O14757	13.8001
-CHEMBL1980329	O14965	11.9
-CHEMBL1980329	O43293	14.2002
-CHEMBL1980329	O60674	14.4002
-CHEMBL1980329	O95819	13.8001
-CHEMBL1980329	O96013	11.4
-CHEMBL1980329	P00519	13.4
-CHEMBL1980329	P04629	11.8
-CHEMBL1980329	P06239	12.1
-CHEMBL1980329	P06241	11.3
-CHEMBL1980329	P07333	12
-CHEMBL1980329	P07949	14.2002
-CHEMBL1980329	P08069	11.7
-CHEMBL1980329	P08581	11.7
-CHEMBL1980329	P11309	12.7
-CHEMBL1980329	P11362	12
-CHEMBL1980329	P16234	12.4
-CHEMBL1980329	P17612	12
-CHEMBL1980329	P17948	13.8001
-CHEMBL1980329	P34947	12.4
-CHEMBL1980329	P35968	14
-CHEMBL1980329	P36507	11.5
-CHEMBL1980329	P36888	11.6
-CHEMBL1980329	P45983	11.4
-CHEMBL1980329	P45984	11.5
-CHEMBL1980329	P48729	11.5
-CHEMBL1980329	P49336	11.5
-CHEMBL1980329	P49760	11.5
-CHEMBL1980329	P49841	12.4
-CHEMBL1980329	P50613	11.5
-CHEMBL1980329	P50750	13.2
-CHEMBL1980329	P51812	13.6
-CHEMBL1980329	P51955	11.6
-CHEMBL1980329	P52333	13.8001
-CHEMBL1980329	P53667	11.7
-CHEMBL1980329	Q00535	11.6
-CHEMBL1980329	Q02750	12
-CHEMBL1980329	Q04759	12.6
-CHEMBL1980329	Q04771	11.6
-CHEMBL1980329	Q04912	13.3
-CHEMBL1980329	Q05397	11.3
-CHEMBL1980329	Q06187	11.3
-CHEMBL1980329	Q07912	11.5
-CHEMBL1980329	Q13131	12.9
-CHEMBL1980329	Q13464	11.5
-CHEMBL1980329	Q13627	11.8
-CHEMBL1980329	Q16288	12.2
-CHEMBL1980329	Q16539	11.7
-CHEMBL1980329	Q16620	12.3
-CHEMBL1980329	Q8IU85	12.4
-CHEMBL1980329	Q96GD4	13.8001
-CHEMBL1980329	Q9HAZ1	12
-CHEMBL1980329	Q9UHD2	12
-CHEMBL1980329	Q9UM73	14
-CHEMBL1980329	Q9UQM7	11.7
-CHEMBL1980376	O14757	10.5
-CHEMBL1980376	O14965	10.3
-CHEMBL1980376	O95819	11.1
-CHEMBL1980376	P00519	10.7
-CHEMBL1980376	P04629	10.3
-CHEMBL1980376	P06239	10.1
-CHEMBL1980376	P06241	10.2
-CHEMBL1980376	P07333	10.9
-CHEMBL1980376	P08581	10.6
-CHEMBL1980376	P11309	11.4
-CHEMBL1980376	P11362	10.2
-CHEMBL1980376	P16234	10.9
-CHEMBL1980376	P17612	11.1
-CHEMBL1980376	P34947	10.2
-CHEMBL1980376	P35968	10.1
-CHEMBL1980376	P36888	10.3
-CHEMBL1980376	P45983	10.5
-CHEMBL1980376	P48729	10.7
-CHEMBL1980376	P49336	11.6
-CHEMBL1980376	P49841	10.5
-CHEMBL1980376	P50613	10.4
-CHEMBL1980376	P50750	10.5
-CHEMBL1980376	P53667	10.8
-CHEMBL1980376	Q00535	11.4
-CHEMBL1980376	Q02750	11.8
-CHEMBL1980376	Q04759	10.1
-CHEMBL1980376	Q04771	11.6
-CHEMBL1980376	Q04912	10.4
-CHEMBL1980376	Q13464	11.1
-CHEMBL1980376	Q13627	11
-CHEMBL1980376	Q16288	10.3
-CHEMBL1980376	Q8IU85	10.1
-CHEMBL1980376	Q96GD4	11.3
-CHEMBL1980376	Q9HAZ1	11.4
-CHEMBL1980376	Q9UM73	10.1
-CHEMBL1980407	O14757	12.7
-CHEMBL1980407	O14965	12.7
-CHEMBL1980407	O43293	14.4002
-CHEMBL1980407	O60674	13.3
-CHEMBL1980407	O95819	14.4002
-CHEMBL1980407	O96013	13.6
-CHEMBL1980407	P00519	13.3
-CHEMBL1980407	P04629	13.3
-CHEMBL1980407	P06239	12.7
-CHEMBL1980407	P06241	12.5
-CHEMBL1980407	P07333	12.3
-CHEMBL1980407	P07949	14.4002
-CHEMBL1980407	P08069	12.1
-CHEMBL1980407	P08581	12.6
-CHEMBL1980407	P11309	12.3
-CHEMBL1980407	P11362	13
-CHEMBL1980407	P16234	13
-CHEMBL1980407	P17612	14.9996
-CHEMBL1980407	P17948	15.3
-CHEMBL1980407	P34947	13.5
-CHEMBL1980407	P35968	15.3
-CHEMBL1980407	P36507	12.6
-CHEMBL1980407	P36888	13.7
-CHEMBL1980407	P45983	12
-CHEMBL1980407	P45984	12
-CHEMBL1980407	P48729	11.8
-CHEMBL1980407	P49336	11.9
-CHEMBL1980407	P49760	15.2002
-CHEMBL1980407	P49841	14.7003
-CHEMBL1980407	P50613	14.1
-CHEMBL1980407	P50750	12.9
-CHEMBL1980407	P51812	14.4002
-CHEMBL1980407	P51955	12
-CHEMBL1980407	P52333	13.8001
-CHEMBL1980407	P53667	12.4
-CHEMBL1980407	Q00535	15.3
-CHEMBL1980407	Q02750	12.6
-CHEMBL1980407	Q04759	14.5001
-CHEMBL1980407	Q04771	12.2
-CHEMBL1980407	Q04912	14.9013
-CHEMBL1980407	Q05397	11.8
-CHEMBL1980407	Q06187	11.5
-CHEMBL1980407	Q07912	11.9
-CHEMBL1980407	Q13131	14.6003
-CHEMBL1980407	Q13464	14.5001
-CHEMBL1980407	Q13627	15.5001
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-CHEMBL1983630	O14757	11.5
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-CHEMBL1988581	O14757	13.6
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-CHEMBL1988581	Q9HAZ1	14.2002
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-CHEMBL1988692	O14757	11.6
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-CHEMBL1989043	Q00535	13.8001
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-CHEMBL1990212	P53778	11.3
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-CHEMBL1990212	Q13131	11.1
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-CHEMBL1990212	Q14012	11.2
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-CHEMBL1990212	Q7KZI7	11.2
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-CHEMBL1990212	Q9H4B4	11.2
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diff --git a/data/KIBA/kiba_uniprot2pdb.yaml b/data/KIBA/kiba_uniprot2pdb.yaml
deleted file mode 100644
index 867b41e66216821a07ca368c227d8a3fdf085db0..0000000000000000000000000000000000000000
--- a/data/KIBA/kiba_uniprot2pdb.yaml
+++ /dev/null
@@ -1,160 +0,0 @@
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diff --git a/data/structure/davis_mol3d_sdf/10074640.sdf b/data/structure/davis_mol3d_sdf/10074640.sdf
deleted file mode 100644
index 8745e5a004e79b8a2438b04878030bf69add7e24..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10074640.sdf
+++ /dev/null
@@ -1,589 +0,0 @@
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- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 55  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 62  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 35  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10074640
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-262
-183
-105
-199
-51
-19
-221
-166
-135
-164
-231
-163
-109
-233
-267
-100
-175
-228
-223
-87
-235
-125
-104
-154
-118
-67
-215
-22
-244
-222
-248
-88
-185
-17
-241
-145
-195
-133
-138
-178
-172
-98
-114
-35
-182
-157
-143
-240
-34
-193
-16
-268
-136
-9
-190
-258
-162
-151
-81
-264
-103
-120
-203
-72
-149
-170
-7
-249
-255
-156
-181
-238
-243
-194
-140
-42
-124
-197
-86
-160
-137
-153
-257
-142
-45
-92
-85
-204
-58
-211
-107
-174
-242
-236
-210
-269
-89
-28
-115
-95
-224
-173
-96
-20
-101
-260
-117
-202
-225
-206
-97
-38
-159
-91
-259
-200
-12
-271
-189
-119
-263
-261
-31
-254
-123
-230
-176
-139
-23
-61
-161
-265
-48
-62
-270
-46
-108
-30
-234
-232
-18
-167
-130
-171
-214
-169
-229
-50
-53
-3
-63
-80
-272
-208
-112
-245
-111
-71
-43
-250
-184
-127
-57
-128
-113
-188
-59
-66
-29
-253
-8
-134
-10
-26
-21
-180
-52
-65
-205
-252
-148
-84
-55
-39
-165
-76
-216
-198
-274
-78
-27
-74
-126
-155
-41
-187
-191
-217
-212
-168
-70
-177
-90
-73
-83
-69
-201
-209
-79
-150
-6
-60
-179
-14
-132
-226
-77
-207
-32
-141
-24
-218
-147
-196
-237
-219
-94
-37
-129
-192
-2
-273
-158
-116
-239
-220
-56
-99
-5
-213
-266
-247
-82
-102
-49
-246
-13
-44
-1
-146
-122
-256
-25
-106
-15
-75
-131
-68
-144
-93
-121
-186
-110
-47
-54
-11
-40
-33
-227
-251
-152
-64
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.08
-10 0.27
-11 0.27
-12 0.27
-13 0.41
-14 0.27
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-21 0.54
-22 0.12
-23 0.1
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 0.14
-29 0.46
-3 -0.81
-30 0.17
-31 -0.11
-32 0.05
-33 -0.15
-34 0.16
-35 -0.15
-36 0.16
-4 -0.81
-5 -0.55
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-6 -0.58
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.57
-8 -0.62
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 donor
-1 8 acceptor
-3 6 7 29 cation
-5 1 7 29 30 31 rings
-6 15 16 17 18 19 20 rings
-6 22 23 24 25 26 27 rings
-6 3 4 9 10 11 12 rings
-6 8 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0099BA1000000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.26
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.9
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18410293614245437020
-10290309 65 18195255412562663293
-11093857 5 18050583845581174684
-12104220 1 18411414042801515743
-13540713 4 18059588940792103262
-15021287 119 17312824887811239180
-15150948 74 18270127799434286185
-15326921 28 18339074870212140121
-15328684 2 18259979384671928680
-15328829 1 17603863399548960840
-15400415 2 17833844772003227725
-15419008 145 18409443713574705858
-19304671 126 17199679463398790085
-20766409 102 18119533387099991372
-21033648 29 18269282252931958165
-21133410 221 17773855640729219560
-21772524 286 18412829063023268016
-21792965 184 18113900422101182012
-21792965 68 18336818706891251804
-21859007 373 18270690770587782750
-23522609 53 17896623832601081908
-23569943 247 16661464287207472058
-249057 25 17822579399597966692
-25019877 29 17560261184441262735
-3504750 166 18339919432671292894
-354706 35 17754432588079689917
-397638 26 18271804588893773424
-4403749 210 18262792952295107845
-44249763 50 18131073740051658334
-5080951 261 18201426008898435295
-6697151 62 16627451852964603646
-6700243 42 17552404159372542879
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-708.96
-23.94
-6.59
-1.67
-61.36
-2.34
-0.33
-4.67
-14
--18.86
--1.85
-2.21
-0.39
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1529.692
-
-> <PUBCHEM_SHAPE_VOLUME>
-392.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10113978.sdf b/data/structure/davis_mol3d_sdf/10113978.sdf
deleted file mode 100644
index 74e6829781751a947fb5b1050acd1e011c7e7d3f..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10113978.sdf
+++ /dev/null
@@ -1,507 +0,0 @@
-10113978
-  -OEChem-10052115113D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    4.1848   -2.5656   -0.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0881   -2.5884   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4000   -3.3187   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5720   -0.9547   -0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0158    0.0966    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4120   -1.0290   -1.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0284    2.4404   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0327    1.2590    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9978    3.5567   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5896   -3.0141    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1109   -0.3149    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4744   -0.6355   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4501   -0.5298    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4275   -0.0620    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0807   -0.5121   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4981    0.1294    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1049    0.2430    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6038   -0.3842    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3161    1.2732    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6234   -0.8967   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7980   -1.3189   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9002   -0.5518    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9653    1.4638   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2507   -1.1505    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6696    0.0971   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2229    0.7866    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2691    1.7802    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6166    2.4175   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0681    2.3745   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9448   -1.5910    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3502    3.4998   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5598   -0.7400   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9889    0.3658    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5150    0.5841    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2947    0.3790    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1501   -1.3289    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2990   -0.0872    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4864   -0.4717   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5846   -1.5596   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2202   -2.1926   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0936   -1.4758   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8500   -1.9609    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6198   -1.0241    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7004   -0.1979   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2130    1.0738    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5400    2.8187    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3971    3.3772   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1494    2.4055   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5853   -2.3898    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3445   -1.9825   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8010   -1.1553    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8539    4.4148   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5771   -3.1599    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1578   -3.6595    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1 10  1  0  0  0  0
-  1 20  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 28  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 53  1  0  0  0  0
- 10 54  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10113978
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-493
-66
-518
-98
-128
-174
-351
-68
-9
-31
-237
-240
-151
-497
-320
-203
-137
-452
-438
-403
-49
-419
-342
-129
-395
-150
-424
-231
-193
-161
-13
-297
-29
-279
-103
-207
-15
-268
-281
-318
-482
-148
-426
-319
-146
-90
-32
-93
-97
-200
-373
-140
-514
-52
-428
-332
-382
-411
-210
-40
-88
-87
-20
-145
-308
-170
-519
-390
-475
-74
-115
-65
-236
-14
-430
-23
-75
-184
-496
-114
-12
-25
-83
-380
-144
-270
-69
-388
-406
-82
-500
-8
-239
-330
-48
-348
-398
-510
-89
-280
-326
-217
-227
-276
-109
-108
-364
-178
-274
-91
-55
-34
-306
-92
-361
-253
-269
-81
-366
-389
-304
-349
-295
-431
-107
-62
-149
-61
-11
-323
-463
-7
-271
-185
-19
-272
-286
-449
-501
-154
-118
-51
-44
-99
-456
-345
-464
-36
-172
-63
-353
-325
-168
-171
-86
-469
-1
-70
-30
-37
-244
-45
-208
-336
-448
-10
-339
-133
-56
-257
-43
-77
-101
-302
-190
-41
-33
-3
-233
-124
-212
-488
-162
-425
-26
-21
-368
-80
-355
-189
-4
-64
-127
-260
-38
-60
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.45
-10 -0.98
-12 0.29
-13 -0.33
-14 0.1
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.18
-19 0.41
-2 -0.65
-20 -0.01
-21 0.26
-22 -0.14
-23 0.1
-24 0.37
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.72
-29 -0.15
-3 -0.65
-30 0.14
-31 0.16
-32 0.15
-33 0.15
-34 0.15
-4 0.31
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.15
-5 -0.57
-52 0.15
-53 0.42
-54 0.42
-6 -0.71
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-1 7 donor
-4 7 8 9 28 cation
-5 4 6 11 12 13 rings
-6 11 12 14 15 16 17 rings
-6 20 22 23 25 26 27 rings
-6 8 9 19 28 29 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009A53BA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.7916
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13542465379727435952
-10693767 8 18339632417371230583
-11211813 128 18341329995575548802
-11409948 41 18270945913537142567
-12166972 35 18272652406890930025
-12202916 173 18333445444288769306
-12236239 1 18060142076670944577
-12422481 6 17915750785915661733
-12596602 18 17060342929076651304
-12623949 98 17987809497341575310
-12760667 363 18334858303143679296
-13150687 139 17971780959251801068
-13533116 47 18272090517334994488
-1361 2 18413390938564581746
-13685833 64 18261112993295967801
-13692114 37 17480315474236027329
-13782708 43 17314243335595339459
-13947947 19 18340210799663964006
-13989917 61 18337959003344178290
-14347332 77 18412825759733903013
-1454969 45 18337677512089237052
-14681490 219 18334571326329608569
-14725015 67 18261665992458887722
-14784336 7 17987232412381594841
-14840074 17 18272932739126037550
-15119646 104 18343303673489212583
-15183329 4 18410855495031362301
-15419008 47 17530961384939432013
-15510800 12 18113908147560489874
-17492 89 18194117405317645010
-17852330 134 18263905676528410709
-17857418 61 18202003243881063681
-19301679 30 18409456860190381377
-20511986 3 17917702534913618309
-20554085 129 15195573368848004663
-20721686 56 18335425651581468314
-21197605 99 18413387644888836886
-21279426 13 18187358775744639493
-21315764 119 14996279193673626554
-21365058 113 16878228649104692157
-21682296 61 18408044000738702561
-22224240 67 18201152269975573384
-23559900 14 18262517138738758673
-23569914 152 17542187222813311895
-23569943 247 18338231575090925435
-24771750 20 17174355876217040501
-3004659 81 17749106703961935684
-345986 75 18131351865091138912
-34797466 226 16226338121932998885
-3633792 109 18411131429953792087
-394071 54 18412271657169973114
-397830 11 11887377158461457447
-4046055 4 18040999496937137324
-46194498 28 17386002918594974620
-463206 1 18338796835825921998
-50009960 94 17679846138867477354
-513202 73 18335702702773629349
-5326457 24 18201718504930019199
-6004065 56 18339358690082453105
-6299153 45 18270974457921251585
-9555976 147 16987731086562378747
-9980921 52 17987497244112815815
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.21
-20.59
-3.48
-1.26
-15.79
-1.09
--0.16
--12.41
--0.87
--5.74
-1.01
-2
--0.37
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1286.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10127622.sdf b/data/structure/davis_mol3d_sdf/10127622.sdf
deleted file mode 100644
index 65aa5fefdf5701c5a13fe0b9006dc605e1236b21..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10127622.sdf
+++ /dev/null
@@ -1,502 +0,0 @@
-10127622
-  -OEChem-10052115113D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    6.9161   -1.6412   -0.7893 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2716   -2.9109    1.9241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0826    1.7941    0.7195 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7060   -2.3222   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1150   -1.8729   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0351   -4.6092    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8305    4.0124   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9882   -0.7070    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3220    4.1785    0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1291   -1.0619   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3568    2.7255   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0112    2.8559    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1883    0.4568    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1649    0.3581   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9712    1.4962   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7839    1.7019    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7908    4.8434    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1813    4.4301   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7808   -0.9395   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3551   -0.9405    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0561   -1.9270    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0274   -0.1653   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4133   -2.1357    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3846   -0.3739   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0774   -1.3592   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0791   -2.2676   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7148   -3.6188   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0170    1.4599   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4896   -1.5205    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9002    5.9180    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2516    5.5183   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4293    4.1087   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8520    3.9655    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5116    0.5885   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7163   -0.3522    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9536   -2.9042    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8858    0.2349   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1549   -2.0302    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5915   -1.4944   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6317   -3.8942   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7699   -3.6203    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0985   -4.5867    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 27  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 19  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 27 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10127622
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-92
-112
-234
-8
-15
-69
-180
-187
-175
-63
-223
-24
-57
-210
-51
-59
-102
-10
-101
-103
-138
-21
-61
-29
-40
-4
-221
-129
-203
-66
-116
-143
-173
-60
-172
-178
-154
-43
-58
-168
-170
-87
-94
-181
-197
-115
-199
-165
-242
-14
-6
-20
-96
-220
-100
-163
-18
-11
-19
-111
-140
-215
-211
-45
-118
-107
-191
-208
-124
-139
-150
-229
-81
-183
-53
-237
-132
-75
-88
-49
-41
-193
-217
-202
-226
-225
-99
-195
-161
-232
-144
-238
-135
-228
-42
-120
-13
-82
-190
-166
-106
-192
-62
-78
-155
-104
-156
-164
-23
-46
-182
-127
-240
-89
-33
-114
-207
-201
-159
-151
-9
-113
-235
-91
-167
-109
-117
-84
-16
-74
-219
-80
-72
-213
-55
-147
-134
-244
-141
-209
-121
-65
-152
-56
-98
-206
-239
-64
-145
-142
-171
-122
-174
-67
-236
-160
-85
-216
-17
-204
-86
-227
-83
-125
-97
-126
-241
-108
-169
-123
-128
-176
-198
-189
-212
-77
-79
-131
-37
-36
-218
-90
-5
-44
-26
-50
-76
-224
-93
-200
-188
-27
-186
-110
-48
-28
-70
-52
-158
-149
-25
-38
-7
-148
-137
-243
-35
-222
-39
-179
-205
-34
-68
-162
-105
-214
-71
-231
-2
-153
-130
-3
-184
-12
-133
-31
-185
-233
-196
-73
-136
-119
-194
-30
-95
-230
-54
-32
-47
-177
-157
-22
-146
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.11
-10 -0.39
-11 -0.15
-12 0.23
-13 0.1
-14 0.09
-15 -0.15
-16 0.19
-17 0.04
-18 0.26
-19 0.54
-2 -0.18
-20 0.1
-21 0.18
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.11
-26 0.28
-27 0.28
-28 0.15
-29 0.4
-3 -0.19
-30 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-4 -0.32
-42 0.4
-5 -0.57
-6 -0.68
-7 0.05
-8 -0.6
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 10 donor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 8 cation
-1 8 donor
-3 7 9 17 cation
-5 7 9 11 12 17 rings
-6 11 12 13 14 15 16 rings
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009A890600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.6714
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.927
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18339924912970109719
-11056379 131 18267592316645272590
-114674 6 17900533785785433771
-12107183 9 18342471361385266299
-12160290 23 17843386402637930873
-12236239 1 17827083901194822744
-12553582 1 18341036506146093974
-12788726 201 18262515888470986211
-13052359 8 18123185702047901629
-13140716 1 18342735191718420305
-13540713 4 18201422672062436360
-13631057 29 18408323264108222014
-13785724 45 18341339997741913439
-138480 1 15385281631513922461
-13955234 65 17764593514127771939
-14790565 3 17549263632057741488
-15042514 8 18340491041341390981
-16087824 20 18267305327759137941
-16990366 60 18190736642737459218
-16992752 21 18339372928632425158
-17492 89 18339364050988408134
-1813 80 18200890576726548247
-19427546 20 18336270024871486620
-20101258 96 18411426106773903577
-20511986 3 17825663353804977544
-21049683 271 18118692259770084900
-22033318 11 17910712979411634835
-22849339 104 18053118223939866524
-23559900 14 17481981230457358902
-255183 451 18198907096737386807
-283562 15 18334297535360828450
-3091708 16 9279922690399793945
-3421961 26 18196089078420675899
-4409770 3 18264206907885644893
-5309563 4 18339078293401607015
-6058803 2 18043537106134510598
-6700243 42 17843435966739850174
-70251023 43 18410579525849596098
-77188 2 18339926038351794077
-7970288 3 18412545435424092134
-9981440 41 17545322973645697257
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.65
-11.66
-6.78
-1
-10.51
-2.6
-0.21
--13.64
--2.78
--13.94
-1.06
-0.99
--0.49
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.516
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10138260.sdf b/data/structure/davis_mol3d_sdf/10138260.sdf
deleted file mode 100644
index 730904ede997535f6a04422918ec5b8cd8833185..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10138260.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-10138260
-  -OEChem-10052115113D
-
- 59 62  0     1  0  0  0  0  0999 V2000
-    8.5951    0.6330   -1.6455 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7795    0.8495    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4327   -2.6041    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7507    1.6965   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3467   -0.9692    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5475   -0.8412   -0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1720   -0.4468   -0.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3969    2.0479    0.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6294   -1.5716    1.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6559   -1.9483    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9272   -1.3166   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5002    0.2027    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2104   -1.4885    0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -8.8400   -0.1426   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4473    1.3407    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5232   -0.8846   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4601    1.1408   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6500    0.5898   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7560    1.1714   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0306    2.0397    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8527    0.8485   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1594    1.0378   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9600    0.1442    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3895   -0.0650   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5990   -0.4199   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6577    2.9002    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7442   -1.1176    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4818   -0.8466    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3352    0.5421   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0359   -1.6000    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6503    0.0693   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9971   -0.9914   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6644   -2.6955   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0024   -2.4753    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9769   -2.0536   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2828   -1.7973    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7822   -0.2092    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5110    0.6596    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1504   -0.7880    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8774   -0.4852   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5741    0.3098   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1349    1.8444   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4596    2.0903    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4441   -1.6374   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0947   -0.0366   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4494   -1.1537   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0235    2.6162    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5308   -2.2844    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5713    1.7278   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5085   -0.3862   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5281   -1.4308   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2364   -0.2451   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3868    2.3227    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1865    3.7130    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0447    3.3489    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6652   -2.3294    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0802    1.3597   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3015   -2.4166    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0263   -1.3390    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 28  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 26  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10138260
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-12
-72
-78
-22
-92
-74
-76
-70
-103
-109
-79
-50
-87
-26
-45
-46
-75
-35
-108
-106
-105
-81
-101
-54
-38
-55
-15
-34
-37
-97
-86
-36
-98
-88
-100
-64
-107
-96
-95
-47
-10
-77
-85
-9
-20
-57
-5
-33
-93
-19
-67
-89
-16
-51
-56
-84
-4
-104
-94
-80
-66
-53
-90
-99
-23
-63
-69
-102
-17
-68
-2
-82
-1
-28
-43
-14
-58
-59
-29
-25
-83
-62
-11
-91
-18
-21
-31
-7
-60
-39
-13
-40
-49
-65
-61
-27
-71
-8
-6
-48
-42
-73
-3
-24
-44
-32
-41
-52
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 0.27
-11 0.27
-12 0.27
-13 0.28
-14 0.28
-15 0.28
-16 0.3
-17 -0.09
-18 -0.18
-19 -0.2
-2 -0.56
-20 -0.33
-21 0.72
-22 -0.11
-23 -0.01
-24 0.03
-25 0.18
-26 0.18
-27 0.12
-28 0.62
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.19
-32 -0.15
-4 -0.57
-46 0.37
-47 0.27
-48 0.4
-49 0.15
-5 -0.57
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-7 -0.73
-8 0.03
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 cation
-1 8 donor
-1 9 donor
-5 8 17 18 19 20 rings
-5 9 23 24 27 28 rings
-6 2 6 11 12 14 15 rings
-6 24 27 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-009AB2940000000C
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.0659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.139
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18259984872933159551
-10674148 151 18260263062159682049
-117089 54 18057051199299607262
-12144603 126 18260554428377496852
-12236239 1 18336265653285908084
-12592606 108 18412822521576462383
-12645989 146 18271799190694732933
-13422730 43 9223227434418262701
-13540713 4 16771845246929904548
-13947934 56 18337104558988028644
-14117953 113 17917994984053789447
-14190465 44 9294705577238528718
-14251764 18 18408885135597155469
-14347424 109 18060411456471403336
-15064986 266 17458632155256848856
-15131766 46 15838987936747913960
-15183329 4 18260261954643642811
-15301273 46 17203892955016595414
-18335252 98 8718828704675778669
-19301679 30 18058732382357572998
-19304144 158 8934739777057390347
-19841028 212 18114739335797671826
-21150785 3 15429753986091153685
-21267235 1 18341894091330046820
-21591340 7 10087637091954238668
-21792934 111 17917704717052826464
-22224240 67 15554728875798145181
-23516275 137 18115323158754237907
-23522609 53 18193023536697173725
-23559900 14 18115865381094591557
-25019877 29 10665224843992885097
-2838139 119 11024108732948211978
-3004659 81 18187642535158238976
-335352 9 18410008854161882239
-4098825 35 17676202459736599877
-4325135 7 17967534575876421726
-439807 62 18187643592279505866
-5219985 9 18411980264982530429
-5381727 24 8718829778006249900
-5470011 282 17749111102077025454
-6081469 158 16415482644540331147
-6371380 46 18341046398193650755
-6394761 36 18413386540876143335
-9663363 56 18202559592728233304
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-607.87
-27.51
-2.21
-1.31
-16.27
-0.56
-0
--8.81
-3.72
-1.53
--0.94
--1.25
-0.05
--1.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1314.207
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10184653.sdf b/data/structure/davis_mol3d_sdf/10184653.sdf
deleted file mode 100644
index e462b2d3969c30aa1b0a1b1d090bf3075d1a7d5c..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10184653.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-10184653
-  -OEChem-10052115113D
-
- 59 62  0     1  0  0  0  0  0999 V2000
-    6.7539    0.3545    2.5478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5211    2.6146    0.7892 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3715   -4.2782    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9503   -2.5342   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9353    2.1239   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2189    0.1647   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6135   -3.8702   -0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8723    0.0549   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3729   -2.2393   -0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5571    5.4422    0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3422   -3.2285    0.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.4857   -2.5058    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9788   -4.5460    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6739   -2.9594    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6370   -2.1836   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2604   -0.8508   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6646   -3.1879   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0603   -1.5409   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6924   -2.8908   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0884   -0.5253   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4247   -1.2835   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0100    1.5451   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9035   -3.4914   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0519    0.7015   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2986    2.2997   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5632    4.4538   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3059    3.6365   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7386    0.2607    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5370    1.7850   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9106    0.9032    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7090    2.4277   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4729    6.5415    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9197    4.8197    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3958    1.9868    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5013   -3.3696    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5995   -2.8604    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3875   -1.4168    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9266   -5.2701    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5470   -4.9908   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8211   -2.3149   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6021   -2.9791    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9689   -4.2299   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4278    0.4946   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1806   -0.1594   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3412    0.5841   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6406   -4.2849   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2253    1.7442   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5836    4.9625   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4635    3.8259   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3728    4.1855   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3612   -0.5741    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0126    2.1386   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0871    3.2712   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5060    6.1964   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4529    7.2937    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1672    7.0543   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8875    5.5596    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9250    4.3832    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2078    4.0344    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 53  1  0  0  0  0
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- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10184653
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-19
-37
-62
-57
-35
-28
-53
-34
-56
-41
-17
-51
-59
-61
-43
-13
-31
-50
-33
-32
-60
-25
-54
-27
-8
-16
-20
-12
-38
-65
-9
-48
-40
-7
-21
-44
-18
-47
-10
-29
-58
-4
-45
-6
-15
-11
-22
-63
-30
-39
-52
-23
-36
-26
-46
-49
-64
-14
-24
-42
-3
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 -0.81
-11 0.28
-13 0.28
-14 0.28
-15 0.08
-16 0.12
-17 -0.15
-19 0.31
-2 -0.19
-20 -0.15
-21 0.41
-22 0.62
-23 0.47
-24 0.1
-25 -0.14
-26 0.41
-27 -0.29
-28 -0.15
-29 -0.15
-3 -0.56
-30 0.18
-31 -0.15
-32 0.27
-33 0.27
-34 0.19
-4 -0.36
-42 0.15
-43 0.15
-44 0.37
-45 0.4
-46 0.15
-47 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.55
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 cation
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 8 donor
-3 7 9 23 cation
-3 8 9 21 cation
-5 3 11 12 13 14 rings
-6 15 16 17 18 19 20 rings
-6 24 28 29 30 31 34 rings
-6 7 9 18 19 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-009B67CD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.3863
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409731725397260590
-102385 1 18338237050937012855
-10581848 127 18267048157042201945
-10675989 125 17765712421274760985
-10816530 23 18120663422938000737
-10939801 23 17974850889678323372
-12107183 9 18190160323388426594
-12741549 16 17460587263948438879
-12788726 201 18115875276836333234
-12925494 130 18339077065050983644
-13140716 1 17687186800226601262
-13383665 225 18190204393246121460
-13540713 4 18271814480219722286
-14028597 1 17603577578055265275
-14068700 686 18341337759526122742
-14190465 44 18336823074577052925
-14294032 229 18338254728900680980
-14394314 77 17618513515589478757
-14395042 24 18187930642324558101
-14790565 3 18049448033442953445
-15400415 2 17976265634705014989
-15439362 3 18123748656634030244
-19309040 13 18059285444874715076
-19427546 62 18049165458685693621
-20238998 120 18194403527617411343
-23845131 108 18193558857484026109
-24771293 8 18127703836151030955
-27425 322 17908984301971085317
-469060 322 18266194995910524210
-550186 72 18265899249300781597
-57527585 21 18269534161279665167
-6004065 56 17976261562775526063
-653340 110 18410019840245178567
-9555976 147 18191279677237576986
-9777508 108 18337114441401685095
-9849439 229 18338796689486291428
-9896288 288 18408602587053135962
-9961470 85 18268707200098131368
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.79
-16.98
-9.14
-1.35
-16.63
-7.82
-0.79
-16.53
-7.63
--22.03
-1.12
-1.11
-0.38
-1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1393.544
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10427712.sdf b/data/structure/davis_mol3d_sdf/10427712.sdf
deleted file mode 100644
index 5e47c3df5a38ce1761f1433ef20b693b5e0a8e27..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10427712.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-10427712
-  -OEChem-10052115113D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    3.5361    3.0183    1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5890   -3.0448    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2740    1.3256   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2550   -1.4415   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5630   -1.4721    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8194    0.5680    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6893    2.6409    0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9025   -1.5061    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1244    0.6393   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1157   -0.7285   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0650    1.4524   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0874   -1.5220   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4121    0.6112    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4178   -0.7851    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7351    1.8480    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7663   -1.9054    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5475    1.8471   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5752   -1.9058   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6476    1.2223    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8832    2.6350    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9291   -2.6703    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6956    2.6340   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7380   -2.6706   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3634    3.0279   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4148   -3.0530   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7049   -0.7647    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3688    1.5472    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3957   -1.6125    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0385    1.5492   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0595   -1.6163   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0696    2.9399   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1163   -2.9683   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2570    3.6406   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3194   -3.6490   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6021    3.0744    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9477    3.1429   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7849   -1.0184    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8635   -2.5160    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3074    3.5563    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3699   -3.5682    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3  9  2  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 30  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 32  1  0  0  0  0
- 24 33  1  0  0  0  0
- 25 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10427712
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-9
-20
-11
-15
-5
-19
-10
-14
-6
-17
-12
-7
-16
-8
-13
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.53
-10 0.31
-13 0.31
-14 0.62
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.53
-20 0.08
-21 0.08
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.72
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.4
-38 0.4
-39 0.45
-4 -0.62
-40 0.45
-5 -0.62
-6 -0.62
-7 -0.9
-8 -0.9
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-4 5 6 8 26 cation
-6 11 15 17 20 22 24 rings
-6 12 16 18 21 23 25 rings
-6 3 4 9 10 13 14 rings
-6 5 6 13 14 19 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-177
-
-> <PUBCHEM_CONFORMER_ID>
-009F1D4000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.1847
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.945
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18059025999581746345
-10162869 55 17549268035206829209
-107951 10 17755316891938407038
-1100329 8 17981899536110941809
-11405975 8 18337678503994307457
-11578080 2 17386552558301846622
-11582403 64 16628535133483581960
-11963148 33 17975410532206876683
-12422481 6 18122030218954626408
-12553582 1 18048042865465870791
-12592029 89 18336829813560160032
-12788726 201 17467645793074190466
-12839892 36 18120080947266653419
-131258 43 17487638333551023478
-13140716 1 18339082575931926521
-13149001 5 17829022348019948068
-133893 2 18264231173896888376
-13540713 4 18335416847214833997
-140371 6 17769665200320813189
-14739800 52 17704069625108637817
-14955137 171 18129945577192877150
-15324884 4 17484791628784330518
-15927050 60 18054226798750762822
-17492 89 18410858755080929395
-17980427 23 17986651706495151940
-1813 80 18195811769272293454
-20028762 73 17190394512861935551
-20567600 347 18265054824096316738
-20600515 1 17907573632240875512
-20642791 239 17827959185275092668
-20691752 17 17385731270371184189
-20905425 154 18341346521285455732
-21033648 29 17057501653417990491
-21859007 373 17606945215073847181
-22182313 1 18041265609315827117
-22956985 138 18187352230304326810
-23366157 5 18187090558920034060
-23419403 2 18044911521022225692
-23557571 272 17622162365570303814
-23559900 14 18270961237520985099
-25147074 1 18343308050751821145
-312423 11 18340781372962633187
-3411729 13 18411134770768526632
-350125 39 18337962199215928325
-352729 6 17684942688087208549
-43471831 8 18265049330690668410
-5104073 3 18411993451465241411
-5895379 119 16914559656970180793
-59755656 215 18335703887635606653
-6138700 20 18337966640712889612
-67856867 119 18411978079144285391
-7364860 26 18342742918332495470
-81228 2 17476937748512534130
-9709674 26 18335989735569590875
-9841814 1 18335988566779629186
-9981440 41 18118686766538594361
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.44
-8.9
-4.51
-1.37
-13.18
-0.29
--0.05
--1.06
--1.41
--6.46
--0.34
--1.97
--0.01
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1115.494
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/10461815.sdf b/data/structure/davis_mol3d_sdf/10461815.sdf
deleted file mode 100644
index ad41472f3301ce6900064aef296474422f8b683c..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/10461815.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-10461815
-  -OEChem-10052115113D
-
- 77 82  0     1  0  0  0  0  0999 V2000
-   -8.8522    0.2339   -2.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9746   -3.1451    1.0355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0468    0.5219    0.3202 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1526   -1.5200    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1933    2.5608   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8107   -0.0928    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1585    1.4460    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5305    0.2858    0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5867   -1.3605   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6976    1.0609    2.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9949    3.0998   -1.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9563    0.0212    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
-    7.1694   -1.1502   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4954    1.3373   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3100    1.9027   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1194    1.5158   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8249   -2.1764   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2501   -2.0759   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2841   -2.5801   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5625   -2.5175   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7517   -0.4924    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3987   -0.0148    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2185   -0.3171    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0474    0.8390    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1819    0.3612    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1181   -1.1985   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8567    1.4753    3.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1965    0.4636    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7827    1.3649    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1997    1.5306   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2723    2.5967   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0127    2.3963   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3450    0.8769    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5702    1.3173   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4708    3.0473   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6324    2.3920   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2637   -0.7798   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5184   -1.5172   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7403   -1.1119   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4652   -2.6095    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9088   -1.7991   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6338   -3.2966    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8556   -2.8916    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4105   -0.1988    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6584   -0.9245   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6881   -2.0610   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3926    1.2455   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7353    2.0162    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3792    2.9828   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2366    1.4216   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2102    1.3508   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9215    2.2756    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6556   -1.6175   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1905   -3.0722   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6806   -2.9584    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4276   -1.4413    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9390   -1.8771   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4682   -3.5801   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8905   -3.4856   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3560   -1.7876   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1671    1.6523    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9068   -1.9577   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2095   -0.6104   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1583   -1.7248   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6174    0.7848    3.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2399    1.7852    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3653    2.3617    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8304   -0.2493    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2853    0.0453    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8205    3.8750   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5167    3.8738   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5859    2.7259   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2923   -0.3365   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3738   -1.4146   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8690   -1.4963   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6097   -4.1499    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7655   -3.4266    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 39  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3  7  2  0  0  0  0
-  3 34  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 32  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 61  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 70  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 26 64  1  0  0  0  0
- 27 65  1  0  0  0  0
- 27 66  1  0  0  0  0
- 27 67  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 68  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 32  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 35  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 69  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 71  1  0  0  0  0
- 36 72  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  2  0  0  0  0
- 41 43  2  0  0  0  0
- 41 75  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 76  1  0  0  0  0
- 43 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10461815
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-7
-47
-79
-84
-33
-56
-24
-95
-25
-69
-87
-45
-74
-71
-83
-49
-58
-16
-48
-52
-63
-101
-30
-37
-93
-35
-36
-31
-78
-18
-44
-54
-38
-64
-85
-43
-97
-73
-8
-82
-28
-65
-68
-20
-70
-42
-50
-29
-75
-62
-72
-14
-91
-19
-86
-41
-9
-32
-34
-13
-89
-100
-15
-92
-51
-94
-5
-3
-60
-4
-6
-27
-77
-17
-81
-11
-39
-53
-90
-96
-61
-76
-22
-12
-59
-40
-46
-80
-10
-67
-88
-23
-99
-21
-55
-26
-98
-66
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 0.03
-11 -0.55
-12 0.3
-13 0.27
-16 0.3
-17 0.27
-18 0.27
-2 -0.18
-21 0.72
-22 -0.09
-23 -0.18
-24 -0.33
-25 -0.2
-26 0.18
-27 0.18
-28 -0.11
-29 -0.01
-3 1.2
-30 0.03
-31 0.12
-32 0.62
-33 -0.15
-34 -0.01
-35 -0.15
-36 -0.15
-37 0.25
-38 -0.14
-39 0.18
-4 -0.57
-40 0.18
-41 -0.15
-42 -0.15
-43 -0.15
-5 -0.57
-6 -0.65
-61 0.27
-68 0.15
-69 0.15
-7 -0.65
-70 0.37
-71 0.15
-72 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.66
-9 -0.81
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 cation
-5 10 22 23 24 25 rings
-5 11 29 30 31 32 rings
-5 8 12 14 15 16 rings
-5 9 17 18 19 20 rings
-6 30 31 33 34 35 36 rings
-6 38 39 40 41 42 43 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-009FA27700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.9766
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.156
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 12396294851135733647
-10258705 36 18201726132571112390
-10280341 67 10231766574383174611
-10429389 143 12035451640252967366
-10533779 1 11167676356867704699
-11411753 29 18059568083719140456
-11456790 92 12103559814478694503
-11475781 23 8358266985664938561
-11478447 183 17894909629585734103
-11607047 74 18266180729085286588
-12013929 2 18059287657695455857
-12522641 126 17677620945532412461
-13782708 43 18271512114073210115
-15392192 29 18113346310878947329
-16991971 28 18261111906859327773
-16992752 21 18187361043904200669
-20105231 36 17775564243127836959
-2026 5 18130227056549393382
-21781051 124 18130787859039992214
-21792938 703 18188218692737781323
-23569917 315 18130516224229515886
-23576562 1 17241329230668383847
-306946 40 12107790713821568870
-393628 179 8214151746471896447
-397638 26 12175626191940702381
-4149490 64 18131064936555293186
-4339292 15 18410855452055711778
-4461854 278 18201441449923692415
-4516262 110 14490480773223889338
-45377200 153 18272929436049085198
-4625314 4 18408039615387572813
-49967989 163 17458635548724586651
-5028188 123 18410295774445454652
-5372103 7 12468356855751314954
-54039377 194 18262235630035311799
-57035037 87 8142083156937324166
-6058803 2 16592221283253051840
-6691757 9 12319444447199880913
-9937071 3 17489587836355040678
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-849.11
-38.8
-3.81
-2.13
-9.32
-0.77
--0.99
-41.87
-16.99
--2.8
-1.12
-2.9
--0.32
-4.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1829.208
-
-> <PUBCHEM_SHAPE_VOLUME>
-473.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11234052.sdf b/data/structure/davis_mol3d_sdf/11234052.sdf
deleted file mode 100644
index cbcee30b324ab87cbf9cab44027deb05fe4f2cd9..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11234052.sdf
+++ /dev/null
@@ -1,334 +0,0 @@
-11234052
-  -OEChem-10052115113D
-
- 46 49  0     1  0  0  0  0  0999 V2000
-   -2.2347   -1.1234    1.6243 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7957   -0.6541   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6999   -0.7223   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1081   -1.7875    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0322    1.4829    0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1256    0.0623   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3946    2.6563    0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6751    1.4980   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3824    0.3298   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3214   -0.6562   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5895   -0.0719   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2070   -0.4984    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7729   -0.0774   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3818    1.2490    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0342    0.4023   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0455   -0.5112   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4335   -0.2550    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8164   -0.7193    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2666   -0.6062    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1136   -2.0648   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9328    0.1612    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0148    0.1345   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1967   -0.6755   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6376   -0.0909   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8205   -0.1892    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0939    2.5973    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4415    0.1295    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0593    2.0492    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1812   -0.9086    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0575   -2.6141   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4862   -2.5800   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6185   -2.1205   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7922    0.3569   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8496    0.5151    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9799    1.0157   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4748    0.4615   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2655   -1.0809   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0263    0.0653   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4674   -0.8660    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8771   -0.4761    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2176    0.8268    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5580    0.9842   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4055    0.4972    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3343   -0.5003    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4721    3.5206    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0501   -1.4428    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 15  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11234052
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-54
-36
-64
-60
-57
-48
-63
-34
-45
-40
-30
-24
-52
-35
-38
-12
-44
-31
-42
-27
-9
-51
-4
-46
-49
-61
-7
-59
-55
-53
-58
-22
-43
-41
-8
-13
-62
-32
-50
-47
-26
-3
-16
-39
-28
-5
-15
-11
-23
-14
-21
-2
-25
-29
-19
-33
-56
-10
-20
-37
-17
-6
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 -0.18
-11 0.06
-13 -0.15
-14 -0.3
-15 0.69
-16 0.08
-17 -0.33
-18 0.19
-19 -0.15
-2 -0.34
-20 0.18
-21 0.28
-22 -0.15
-23 0.28
-24 -0.15
-25 0.18
-26 0.6
-28 0.15
-29 0.15
-3 -0.23
-33 0.27
-36 0.15
-38 0.15
-4 -0.68
-45 0.06
-46 0.4
-5 0.51
-6 0.03
-7 -0.65
-8 -0.66
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 acceptor
-1 4 donor
-1 6 cation
-1 6 donor
-3 7 8 26 cation
-5 5 9 10 11 14 rings
-5 6 12 13 17 19 rings
-6 12 13 16 18 22 24 rings
-6 5 7 8 9 15 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00AB6B0400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.4295
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.958
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 15285355115757738890
-11089746 13 16702299074656083249
-11315181 36 15430037656365897527
-11524674 6 18408042931234661891
-12166972 35 17676490549485192500
-12236239 1 17275385430511876279
-12516196 113 18201719552859509736
-12741549 16 18113899364611508133
-12760667 363 18412542098460232364
-13631057 29 11530780227537952473
-13673619 4 17749108906990054077
-13685833 64 18408324384772556114
-13782708 43 17895758516623227467
-14251764 18 17703789244973676573
-14849402 71 17560231565761311728
-15183329 4 14634867531538539176
-15461852 350 13254788058315002797
-16087824 20 18197778809272442801
-18006028 8 18413670210386158176
-18608769 82 17313391157827537211
-20511986 3 16988552520680527185
-21033648 29 18115009897452062141
-21150785 3 13695870329230817930
-21236236 1 18342737364908776184
-21267235 1 18411985745893069436
-21304253 13 17632857538200919664
-21521721 280 18272929466935912160
-21792934 111 18342449349292979616
-21792961 116 18115016416784584430
-22224240 67 17561360691267369750
-2297311 6 16732982025045720277
-23198884 109 14923944535532397448
-23536379 177 16226042272090839526
-23559900 14 17894910784225203884
-23845131 108 16980981047273261360
-3004659 81 17676486159912375904
-3178227 256 18410294722774079002
-335352 9 18342455971599098574
-345986 75 17988359244127561827
-34797466 226 16732988648201704404
-4098825 35 17312821559206472260
-4325135 7 10809342256724259609
-5104073 3 18128531562632659130
-5265222 85 17096096895576086786
-57527295 17 18118376520351226471
-5758199 1 17561361790810730422
-6691757 9 15913329122290329847
-9663363 56 18411974759161030276
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-510.84
-20.32
-1.71
-1.26
-14.34
-0.94
--0.23
--5.44
-5.99
-1.72
-0.17
--2.12
--0.24
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1131.252
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11314340.sdf b/data/structure/davis_mol3d_sdf/11314340.sdf
deleted file mode 100644
index 25c6af651202a98faf9c44e4253bab3c1a46baab..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11314340.sdf
+++ /dev/null
@@ -1,629 +0,0 @@
-11314340
-  -OEChem-10052115113D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-    1.9867   -2.5275   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4497   -2.0653   -1.9594 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6699    2.8266   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5095    1.7898   -0.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6689   -3.9427    1.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9653   -1.1429   -0.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.5214    0.2631   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4331   -1.1970   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1455    1.3241   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3293    1.1671   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5344   -0.9572    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7043    0.7331   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1917    0.3861   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4583   -1.9118    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3450    2.5092   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7784   -2.6676   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8800   -1.4366    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0168   -0.6153    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2341   -1.7364   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9824    2.0546   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9705    1.5491    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2893    3.5195   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6289   -3.0168    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5130   -3.7433    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6353    3.0353    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6235    2.5297    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4558    3.2729    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3471   -1.4926    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6176    0.2172   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1891    0.5885   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0755   -0.5231   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0264   -0.8726   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1871    0.7831   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1018   -1.7761   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0641   -2.9945   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0881   -2.4942    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0268   -0.9994    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0806   -0.9145   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3371    1.8804   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8805    0.9739    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0774    3.7362   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6475    3.2557   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7048    4.5142   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6628    3.5864    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5387   -3.2137    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2662   -4.5004    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7259    3.6136    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2619    2.7142    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1853    4.0362    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 34  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 23  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11314340
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-174
-272
-315
-63
-22
-177
-310
-252
-205
-10
-274
-329
-324
-82
-353
-348
-78
-107
-77
-341
-199
-300
-342
-298
-93
-9
-184
-279
-326
-237
-144
-305
-189
-319
-23
-336
-303
-79
-301
-306
-208
-68
-204
-100
-278
-167
-222
-249
-26
-64
-307
-309
-192
-318
-2
-327
-226
-236
-116
-223
-219
-239
-95
-233
-281
-339
-294
-349
-119
-322
-345
-293
-210
-312
-31
-331
-18
-311
-134
-6
-15
-266
-81
-212
-227
-228
-33
-280
-246
-254
-72
-197
-40
-190
-157
-62
-304
-285
-66
-247
-287
-49
-54
-354
-320
-207
-308
-191
-61
-92
-75
-12
-328
-133
-242
-284
-234
-90
-8
-110
-71
-350
-117
-106
-202
-224
-56
-59
-111
-206
-269
-126
-108
-149
-262
-317
-260
-211
-213
-53
-338
-196
-7
-76
-283
-340
-91
-102
-193
-89
-163
-32
-261
-60
-104
-355
-314
-96
-67
-135
-347
-238
-98
-288
-231
-244
-257
-153
-170
-42
-129
-35
-299
-58
-97
-113
-188
-337
-316
-41
-52
-103
-101
-195
-118
-220
-16
-70
-215
-147
-256
-37
-344
-330
-146
-166
-225
-13
-131
-86
-325
-221
-74
-160
-245
-55
-29
-156
-229
-87
-88
-255
-290
-178
-241
-270
-128
-248
-43
-73
-142
-235
-209
-99
-264
-27
-182
-17
-120
-172
-127
-335
-292
-230
-155
-3
-289
-203
-333
-162
-268
-140
-181
-141
-38
-216
-161
-169
-232
-240
-151
-158
-263
-123
-139
-217
-136
-297
-65
-251
-323
-275
-296
-265
-124
-351
-14
-20
-302
-179
-218
-69
-271
-130
-21
-25
-28
-125
-154
-150
-276
-105
-273
-201
-84
-145
-45
-214
-258
-11
-282
-165
-159
-194
-50
-173
-250
-115
-171
-94
-198
-132
-5
-122
-343
-148
-34
-286
-138
-80
-253
-346
-48
-83
-180
-267
-176
-44
-313
-183
-114
-259
-321
-175
-121
-19
-85
-57
-109
-112
-47
-4
-168
-332
-143
-39
-152
-164
-46
-243
-24
-334
-200
-51
-185
-36
-137
-295
-187
-291
-30
-277
-352
-186
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-12 0.29
-13 -0.15
-15 -0.33
-16 0.08
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.99
-20 -0.15
-21 -0.15
-22 0.18
-23 0.16
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.15
-3 0.3
-33 0.15
-34 0.36
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.27
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 0.27
-7 0.14
-8 0.28
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 3 4 10 12 15 rings
-6 10 11 12 13 17 18 rings
-6 5 14 16 19 23 24 rings
-6 9 20 21 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00ACA4A400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.8165
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 17904751190187342312
-11331351 85 17183327435933729675
-11370993 70 18340201989937115520
-12769317 202 18191584151210470438
-12788726 201 17247251307063307714
-12925494 130 18266178323665983233
-133061 13 17769073985151168712
-13402501 40 18412265051679498884
-13561361 72 18263645245636285857
-13617811 41 18187927326710045821
-14251757 17 18342742918443531816
-14251764 38 18266456692863490716
-14347329 18 18114761407586431468
-14466204 15 18264485084105913074
-14468879 13 18265054824064915730
-14739800 52 18262226738361298315
-15082195 135 18124010370766522623
-15351339 4 17976262331536846074
-16067690 210 17825092959750274977
-17093844 170 18412542124589232584
-18681886 176 17907286655554620627
-20398071 114 18410855468797412608
-21033648 144 18200324345576582470
-21033648 29 18334863839393174064
-21049683 118 17967805042493582275
-21475661 188 18412542145899928118
-23559900 14 18270398291461403182
-238918 7 18270671078310403504
-325973 47 18265900339711583701
-3298306 158 18342451569105009297
-376196 1 18412546517855642102
-4371632 12 15910781682175364346
-437795 96 17551496065541993456
-5047190 48 17763458822196975616
-508180 173 18194697977390006938
-508706 21 18337392763566166182
-5309563 4 16244912459433657258
-7808743 9 18043826479313180828
-9777508 108 18336270153435993290
-9981440 41 18260265270126670507
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-529.85
-12.18
-5.5
-1.31
-0.34
-0.86
--0.14
--9.01
-0.72
-0
--1.29
-1.81
-0.14
-3.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1162.625
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11338033.sdf b/data/structure/davis_mol3d_sdf/11338033.sdf
deleted file mode 100644
index 4485dba5fc1eb1fc6320cf266d2e884894a4c2c2..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11338033.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-11338033
-  -OEChem-10052115113D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-   -3.6026   -0.3063    2.6446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3867    0.4111   -2.7650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.0755    1.1059    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1317   -2.0991   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5380    0.9991   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1154    0.0503    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7950   -2.3797   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2863   -0.6672   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0077   -3.4472   -0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8813    1.2585    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2428    1.9111   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1433    0.9855    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3537    1.1537   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2263    0.2738    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7264    0.0622    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0933   -1.2425    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2155   -1.5267   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2193   -2.9198   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6491   -0.9843   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5863    0.1642   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0579    0.5254    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9617    0.8434   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9357    1.6040    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8395    1.9221   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3263    2.3024    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2508    1.9557    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5812    2.9388   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3624    1.9826   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9009    0.3894    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5452    1.9421    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9952    0.1721   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6335    1.7119   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1363    0.2030    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9226   -0.7536    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2556    0.4915   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6346   -0.8118    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7935   -2.5363    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0534   -3.5868   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0483    0.3107    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3245    1.9138    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1542    2.4772   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0098    3.1424    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 19  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11338033
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-36
-55
-50
-23
-14
-30
-51
-27
-15
-49
-33
-32
-11
-26
-13
-53
-48
-46
-2
-10
-44
-3
-45
-20
-4
-5
-29
-47
-35
-56
-7
-6
-25
-39
-54
-8
-9
-24
-37
-22
-40
-19
-17
-34
-31
-21
-28
-12
-42
-38
-18
-41
-16
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.3
-13 0.27
-14 0.27
-15 0.71
-16 -0.24
-17 0.06
-18 0.14
-19 0.54
-2 -0.18
-20 0.09
-21 0.18
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-3 -0.57
-35 0.36
-36 0.37
-37 0.27
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.9
-6 -0.73
-7 0.3
-8 -0.49
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 7 9 16 17 18 rings
-6 20 21 22 23 24 25 rings
-6 5 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-00AD013100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.3866
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.826
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 16660651700120486803
-105312 117 18411982498539240590
-11370993 144 15575255615517125120
-12390115 104 18341338859164012831
-12422481 6 17676201347519197564
-12596602 18 14201116808256470972
-12633257 1 16588314890606785877
-12788726 201 16844454817458979193
-13583140 156 16805589370011796193
-13631057 29 18129368462801661543
-13947920 75 15913331247876933721
-14790565 3 18336831987003924900
-14950920 106 15574979685596927220
-15021287 119 17313652850596091900
-15183329 4 16486978367046757428
-1601671 61 18334574651124912676
-17780758 139 13767921300234243621
-1813 80 11458704950364870818
-18222031 100 8070028861381310904
-19377110 9 13768222600658679934
-19784866 170 18261115153537949461
-20567600 70 9655282731712984556
-21033648 29 17387416732214668317
-21279426 13 18202010910935978278
-21315759 148 15140959517920729352
-21756936 100 17131568175785678955
-22393880 68 17417795271425911121
-2303208 19 13262666016510381768
-23198884 109 15841555154633154977
-23559900 14 18057035818182826210
-2838139 119 18202274801762697544
-312425 54 13623799501956227972
-314194 84 9655576335745845876
-3459 83 17559970831012478078
-350125 39 18267586986843766907
-38570 142 17988376874878471413
-439807 62 12607397815299086813
-445580 182 12613023939109681933
-4938544 92 13479399531936755471
-5104073 3 18261678065338007683
-5385378 56 18340211777945881378
-5486654 36 9511462268867464095
-57724786 102 18194689168237678025
-59755656 520 17845670229938879315
-633830 44 18201720652144395174
-6431902 208 9727639405672157116
-6608658 132 17632008642621464385
-7226269 152 18059861692442166000
-7288768 16 18261118435467749779
-9862886 166 12751231523839325612
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.58
-15.03
-2.82
-1.79
-14.01
-2.16
-0.06
--11.86
--0.7
--0.46
-0.48
--2.1
--0.5
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1014.43
-
-> <PUBCHEM_SHAPE_VOLUME>
-269.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11364421.sdf b/data/structure/davis_mol3d_sdf/11364421.sdf
deleted file mode 100644
index 7a871065bedce5eb5288cfce5d132a2d1fc0c42d..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11364421.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-11364421
-  -OEChem-10052115113D
-
- 77 81  0     1  0  0  0  0  0999 V2000
-   -7.6269   -0.2899    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7523   -2.4786    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9122    3.0797    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1100   -0.8035    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9404    1.3007   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2925    0.7404   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5701    0.0780   -0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1966   -0.6648    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6813    3.0998   -0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5008    2.2520   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1659   -1.8779    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8625   -3.2188    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3803   -1.7312    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8115   -4.0941    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8570   -3.1365    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4477   -1.1030   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.6305    0.4995   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4357   -1.3384   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4381   -0.0019   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5403    1.5530   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4231   -1.4278    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8038   -1.7528   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9288   -1.7740   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5045   -0.6732    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5096   -0.5537   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0657    0.5104    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0016    2.8324   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8637    2.4263    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8938    2.0218   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1498    1.2089   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9243   -1.2469    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6067    1.3882   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7875   -0.3439    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7956    1.8177    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8859    0.9516    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5082    0.0928   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5986   -0.7733   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1646    3.4309    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4843   -1.9402   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7025   -3.1622    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2158   -3.6669   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0326   -1.4132    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5486   -1.0250    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2674   -4.8085    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2598   -4.6725    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8079   -3.3387    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8443   -3.2535    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8730   -1.9787    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1188   -0.4365   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7137   -2.1206   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2006   -2.3620    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5225   -0.9290   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7310   -2.0663   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2052   -2.5966   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7091   -2.5422   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1228   -2.2052   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1070   -0.3141    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3246   -1.3644    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9202   -0.8917   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7088    0.1625   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3016    1.2905    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8858    0.9476    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6205    3.7205   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7845    3.0450   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6261    3.0135    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8993    2.0847    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2896    0.3358    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4118    1.9936   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9746    1.6497   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5721    0.8782   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2688    3.2384   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8072    1.2396    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3773   -0.2696   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5062   -1.7741   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3781    2.8307    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9781    3.4008    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0814    4.4705    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 31  2  0  0  0  0
-  3 34  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 67  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 29  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 26 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 30 68  1  0  0  0  0
- 30 69  1  0  0  0  0
- 30 70  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 37  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 72  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 38 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 38 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11364421
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-27
-24
-16
-47
-30
-42
-4
-100
-69
-26
-96
-23
-102
-50
-89
-6
-37
-11
-74
-80
-7
-95
-67
-3
-61
-28
-78
-49
-99
-59
-57
-65
-64
-68
-55
-97
-48
-56
-83
-58
-101
-8
-88
-76
-51
-15
-54
-60
-93
-14
-31
-79
-25
-1
-90
-39
-71
-92
-21
-33
-75
-103
-84
-86
-18
-43
-72
-62
-34
-53
-19
-73
-12
-52
-87
-63
-46
-17
-82
-70
-9
-5
-81
-104
-13
-94
-20
-41
-85
-29
-32
-98
-77
-10
-44
-36
-38
-40
-91
-45
-22
-66
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.6
-11 0.37
-16 0.43
-17 0.41
-19 0.57
-2 -0.57
-20 0.12
-21 0.3
-25 0.27
-26 0.27
-27 0.16
-28 0.3
-29 0.72
-3 -0.36
-30 0.27
-31 0.54
-32 0.1
-33 0.09
-34 0.08
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.28
-4 -0.84
-5 -0.48
-6 -0.62
-63 0.15
-67 0.37
-7 -0.81
-71 0.4
-72 0.15
-73 0.15
-74 0.15
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 22 hydrophobe
-1 3 acceptor
-1 7 cation
-1 8 donor
-4 6 9 10 29 cation
-5 11 12 13 14 15 rings
-6 32 33 34 35 36 37 rings
-6 4 5 16 17 19 20 rings
-6 6 9 17 20 27 29 rings
-6 7 21 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00AD684500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.1052
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.002
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18191852463289416773
-10940486 97 18114188561479617028
-11007060 377 18335990770081813760
-11756154 5 17895486911855766883
-12107698 1 18272080600508416503
-12645989 146 18201432644881324871
-12857493 111 18413388756784772064
-13811026 1 18411414046447590739
-13947920 75 18114176428070574226
-14040222 383 18334575758677895147
-14394314 77 18263645070218236745
-14931854 50 18260540091861552295
-150020 25 18343592828911752446
-15064986 266 18409734002072143209
-15219648 12 14836408008277472124
-15351339 4 18189606160200199635
-15361156 5 18413389838936494029
-15392192 29 18339655494166565321
-15406563 185 18341602729175533162
-21049683 271 18410858755213187972
-21133410 171 17401146551952908411
-21895439 516 18198923426915365758
-23559900 14 18263359351227995873
-24771750 20 18198343052227155380
-249057 3 18040721363417699212
-335352 9 18410290294842326933
-3383291 50 18333732438293336627
-395649 100 18187088386542730170
-4073 2 18335700602296952760
-44802255 64 16370714938448618547
-49967989 163 18261409870537845230
-5265222 85 18260271819418552432
-5776283 40 18408044022028825930
-58902169 19 17313396608773817726
-6371380 46 18408599262553062267
-70634741 139 18408327678875581888
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.55
-25.07
-4.06
-1.48
-36.98
-0.15
-0.43
-2.45
-10.22
--4.11
--1.62
-0.34
-0.63
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1558.821
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11409972.sdf b/data/structure/davis_mol3d_sdf/11409972.sdf
deleted file mode 100644
index 69fc54304670d7faec71751545432cb36c067e2f..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11409972.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-11409972
-  -OEChem-10052115113D
-
- 68 71  0     0  0  0  0  0  0999 V2000
-   -6.2280   -1.9338    1.8486 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9240   -3.6645    1.9362 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2526   -3.3929    0.2364 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4706   -0.3721   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9315   -0.7371   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3222    0.8297   -0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5639    3.2664    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6738   -1.8642    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6355   -1.8806    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8416    0.7982    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7973    1.8338    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7829    2.1136    1.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9604    1.4210    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7110    1.1587   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1745    2.9385    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9257    2.6761   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1204   -0.6178   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7672    4.7137    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6828   -0.9608   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4971    5.3198    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3593   -1.9596    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6877   -0.2590   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0196   -2.2613    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3481   -0.5610   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4188   -2.7217    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0140   -1.5621   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4825   -1.2762   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9867   -1.5885   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9916   -2.3030    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2760   -0.5942   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3236   -2.0151    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6081   -0.3064   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6319   -1.0168   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5704    0.2240   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8814    0.5216   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4452    1.4886    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5036    1.7258    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4906    2.8191    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9075    1.2586    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5563    0.9765    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4118    0.6948   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9483    0.7686   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4733    3.4054   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9195    3.2930    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3383    3.1245   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9833    2.8716   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8224   -1.0725   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3607   -1.0352   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8121    4.9266   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1408    5.2064   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8690    6.3504    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4291    5.3669    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0105    4.7696    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9236    0.5130   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7511   -3.0404    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6301    0.0219   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5090   -2.6053    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4910   -2.6203    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7625   -3.0826    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5449   -0.0002   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1160   -2.5736    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8421    0.4715   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4265    0.0282   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2027    1.5264   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9478    2.2115    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0133    3.8002    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5339    2.5417    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5198    2.9145    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 33  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 34  2  0  0  0  0
- 10 37  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 64  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 54  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 55  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 56  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 62  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 63  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 38 67  1  0  0  0  0
- 38 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11409972
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-32
-49
-14
-46
-60
-26
-43
-56
-38
-12
-40
-48
-52
-18
-31
-5
-44
-61
-20
-53
-10
-13
-9
-39
-64
-45
-30
-57
-42
-16
-23
-47
-24
-50
-34
-63
-37
-41
-54
-15
-59
-2
-29
-33
-27
-51
-22
-19
-11
-55
-17
-62
-8
-58
-25
-7
-36
-28
-6
-35
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.34
-10 -0.62
-11 -0.87
-12 -0.62
-13 0.27
-14 0.27
-15 0.27
-16 0.27
-17 0.41
-18 0.27
-19 -0.14
-2 -0.34
-21 -0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.12
-27 0.69
-28 0.12
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.08
-34 0.39
-35 -0.15
-36 0.41
-37 0.47
-38 0.37
-4 -0.57
-5 -0.17
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-58 0.37
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.4
-65 0.15
-7 -0.81
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 11 cation
-1 11 donor
-1 4 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-1 9 donor
-3 10 12 37 cation
-6 10 12 34 35 36 37 rings
-6 19 21 22 23 24 26 rings
-6 28 29 30 31 32 33 rings
-6 6 7 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00AE1A3400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.2803
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.948
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 47 15574985128216901056
-10625338 131 18260267482208900932
-10625338 86 18413672409361798291
-10835480 77 18409446972848637775
-11181472 205 18057326085220725438
-11578821 258 18411699933142639836
-11607047 74 9438529429779434562
-12133447 93 18336278885769008838
-13782708 43 8574417726127969247
-14394314 77 18334296444133173780
-150020 25 18202004331061703444
-15530121 191 18129939096277736224
-15604295 49 18341326769169139652
-16728433 281 17416691237556893073
-17093844 174 18333452049958792095
-20982279 24 13479405012974460104
-21130935 74 18260266326525789826
-21585482 111 18341613698981065696
-23522609 53 17315105262116419191
-23569917 315 8862653634071542116
-23569943 247 9581873855824285492
-23576562 1 17488446645731368533
-24771293 8 18186799197445794046
-3711267 37 18410865360603558900
-3918712 181 18196371416855267721
-4073 2 18261115145244206555
-437795 83 17346886619831526713
-4403749 210 18411698816092550727
-44280117 145 18339078323693452919
-44802255 64 17489583459941447263
-4516262 110 18048028581644289589
-504579 68 14261344773881172366
-5937810 71 17917435281301924217
-6201320 82 17988373563522867185
-636775 72 18411417294013156709
-6475588 51 18269552754457722649
-6673363 416 18273208713167831949
-6691757 9 15936690453697149498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-713.6
-39.31
-5.13
-1.34
-68.71
-5.31
-0.18
-43.98
-4.3
--13.23
-2.65
--1.05
--0.1
-2.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1528.366
-
-> <PUBCHEM_SHAPE_VOLUME>
-394.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11427553.sdf b/data/structure/davis_mol3d_sdf/11427553.sdf
deleted file mode 100644
index 9d892bf7763982f36acc5e425827ccdcf3f545d3..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11427553.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-11427553
-  -OEChem-10052115113D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -4.7330   -1.5810    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9755    0.0672   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3770    2.4156   -0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5578   -1.2981   -0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2595   -1.6413   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4107    0.9285   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4261    0.1651    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9151    2.3644   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8738    1.6185    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2604   -0.8590    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8211   -1.0048    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9098   -0.2182    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3753   -1.9289   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0928   -1.2813   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5434   -0.3567    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0088   -2.0673   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5905    0.4506    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6979   -0.5764   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8237   -0.0542   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3323   -1.4252   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2759   -0.4990    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5229    1.7328    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0181    0.6560   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7093    2.4620    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9346    1.9307    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7223    0.5046   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3188    0.9243   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7595   -0.4006    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8773   -0.3042   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4900    2.8271   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5726    2.9518   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9680    1.6615    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5192    2.0472    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6752    3.3837   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2515    0.5014    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0813   -2.5452   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1290    0.2604    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6767   -2.7921   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6350   -2.3543   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9516    0.4371    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5800    2.1633    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2173   -1.9627   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9687    0.2420   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6745    3.4556    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8408    2.5179    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11427553
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-9
-8
-7
-3
-6
-2
-4
-12
-10
-5
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 0.54
-11 0.09
-12 -0.15
-13 -0.15
-14 0.03
-15 -0.15
-16 -0.15
-18 0.24
-19 -0.15
-2 -0.66
-20 -0.18
-21 -0.1
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-3 -0.9
-34 0.36
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.27
-43 0.15
-44 0.15
-45 0.15
-5 -0.71
-6 0.3
-7 0.3
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 4 5 17 18 19 rings
-6 11 12 13 14 15 16 rings
-6 17 19 22 23 24 25 rings
-6 2 3 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AE5EE100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.763
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260831530945650778
-10066227 112 18413669114705209113
-10554248 39 17560807589320407382
-10763959 59 18410013256313839564
-10835480 77 18413389830172148058
-11393246 34 9511452321950319481
-11991303 11 17346589807563571383
-125118 31 18333735736722302036
-12633257 1 15430040980285761030
-12778500 126 17967801727516820640
-12838862 33 17703217508672754672
-13257819 101 18339920425145757615
-13402501 40 18410007728121399453
-13668630 136 9799421018470825512
-13690498 29 17273117219723788063
-13878862 14 18058996342557974428
-13911987 19 17775564222328025511
-14028597 1 15647325312852780752
-14251764 18 14345799369832660682
-14251764 30 7925908175415091469
-14556957 393 16773807990943873865
-14598715 104 18339911697435030488
-14739800 52 18041266665619318953
-14767858 380 16702583818034366731
-14931854 50 17704083914923734456
-14933364 13 18409451388095623107
-15183329 4 17989490718775230368
-16079462 125 18410289220446063178
-18222031 100 13398632762346163434
-18643901 69 11815895661583209761
-19377110 9 15285632188250591576
-19427546 20 17987794262644618543
-20157964 124 18202568363162481550
-20281389 69 18334294249335787195
-20511986 3 17917139607247371186
-21033648 29 18337663213541423168
-21150785 3 17704069625166477327
-21307412 95 11311475980864019009
-21424621 283 18113336397007926451
-21859007 373 18334854966243922804
-23559900 14 17417525925621623666
-23569914 2 17761723603600999116
-2838139 119 18337945693466498197
-2916195 48 18408322211155412843
-300161 21 18201719587525541010
-328310 630 18059868263531067393
-4073 2 18189057654691403122
-44249763 50 18271229629763431692
-465052 167 11314021375587238386
-504579 68 16343988005014529164
-504843 32 17703506692288093823
-5104073 3 17676482817821379747
-5385378 56 16950275175169874378
-5718773 13 9150301239654949349
-59682541 35 18113911434123198249
-6898599 12 17845367932986896982
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-488.69
-21.55
-2.54
-1.05
-5.41
-0.97
-0.09
-14.33
--0.88
--0.65
--0.35
--0.81
-0.01
-2.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1070.305
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11485656.sdf b/data/structure/davis_mol3d_sdf/11485656.sdf
deleted file mode 100644
index 46b83dd22df80825ade3ddcc8fb382cd948851a7..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11485656.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-11485656
-  -OEChem-10052115113D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    5.9726   -2.2756   -1.0519 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4172    0.9152    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7070    1.0095   -1.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7905    1.1890   -2.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4605   -1.0980   -0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4517    0.7257   -2.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7509   -0.8180   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8525    0.2751   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0450   -0.2788    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2085    0.4645   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6343   -0.4883    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6635    0.7412   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6396   -0.6229    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8211    0.1284    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1798   -1.6971   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7177    0.5165    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0041   -0.4219    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0967   -0.8949    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8162   -1.9002   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3540    0.3136    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0551   -0.2773   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5364   -0.2128    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5060    1.5387    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2214    1.0029    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1374   -1.0366   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6062    0.7871    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4220   -0.5006   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7033    2.9157    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0418   -1.0541    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8811    0.2851    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8776   -2.4914   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0532    1.4645    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4407   -0.6978    3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6630    1.2816   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4791   -2.8466   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2874    1.1396    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7118   -2.0031   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5937    0.3885   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3444    1.0680   -3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4177    1.6396    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6983   -1.7611   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6130    1.1908    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2785   -1.0864   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0069    3.6169    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5383    2.9240    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7159    3.2856    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11485656
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-11
-8
-16
-12
-9
-4
-7
-6
-14
-10
-13
-2
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.12
-22 0.69
-23 -0.14
-24 -0.15
-25 0.19
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.71
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.55
-6 -0.88
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 6 12 cation
-5 3 4 8 10 12 rings
-6 11 15 16 18 19 20 rings
-6 21 23 24 25 26 27 rings
-6 8 9 10 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00AF41D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.3094
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967252035578906192
-10066227 112 18411980282473103240
-10299344 5 16630809902280731868
-10319926 262 17022904592152102209
-10554248 39 17846503630162138374
-10835480 77 18201153369223242712
-11135926 11 18202003200668302967
-11315181 36 14692569927560537579
-12082328 90 17561084713721996127
-12236239 1 16988843869654968083
-13403585 85 17240765082160454909
-13533116 47 17632300030540572466
-13668630 136 12031792474319756016
-13911987 19 18342447120288809631
-14068700 675 15769775753979190400
-14598715 104 17968082127707845181
-14856354 85 15339115763016406845
-14933364 13 17458347437774852678
-15119646 104 16845297094815603534
-15183329 4 17704349966123959934
-15276724 80 17988925552782877040
-15419008 47 18113334215281474772
-15461852 350 17968093158091066551
-1577012 14 17132119039173367794
-15849732 13 18187087260369469606
-20157964 124 18201722852011617086
-20281389 69 18334858329234807688
-21033648 29 18113330925103487897
-21150785 3 17346595296246483151
-21792961 116 18261111821265793978
-21859007 373 18040987415520310652
-23081809 10 16989127543539078226
-23198884 109 16989123162851634871
-23522609 53 16701199567486981288
-23559900 14 17988635363021532992
-23576562 1 18266166400815106045
-2838139 119 17988925569661591624
-328310 630 18059862812911600312
-397830 11 18043824288579199106
-4073 2 18337677546232775674
-4169191 19 18200597020323728312
-504579 68 17775010115875972788
-504843 32 18201718521651700111
-54039377 194 16630234923247599999
-58902169 19 16845573132353440060
-59755656 520 18202566185561704687
-6669772 16 18340211791179949879
-6898599 12 17701253874935657414
-9953998 17 18260840315314450987
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.18
-24.5
-1.77
-1.57
-21.51
-0.2
--0.31
-7.4
--0.42
-3.34
--0.05
--3.89
-0.36
-2.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1199.316
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11617559.sdf b/data/structure/davis_mol3d_sdf/11617559.sdf
deleted file mode 100644
index 11f54b1269663056b3c322baa48bd1aac580459d..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11617559.sdf
+++ /dev/null
@@ -1,440 +0,0 @@
-11617559
-  -OEChem-10052115113D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-   -1.7216    0.6774    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6390   -1.8006   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8560   -0.5420    0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9758   -1.1417    0.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1323    1.2621    0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4200   -2.1978   -0.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5069   -0.0733    2.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1056    0.4207   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4806    0.3328   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3634   -0.7411   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5716    0.1956   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4595    0.5838   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5617    1.6644   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0772   -0.6593   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2755    1.7461   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6700    1.4332   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0405    0.9106   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0051   -1.0154   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1567    1.3146   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7930    1.4356    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5704   -0.1024   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0753    0.9476    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8527   -0.5904   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6050   -0.0655    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4880    0.0203    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5010   -2.4371    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3362   -1.5780   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6805    1.2363   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5357   -0.4635   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7688   -1.7147   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1290    2.5777   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1322    2.7204   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4610    1.3850   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6011    2.4877   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8719    2.3155   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3908    2.2236    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9919   -0.5207   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6565    1.3600    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2024   -1.3781   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1462   -2.2249   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7622   -3.0660   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8269   -1.7691    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5368   -2.7444    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1351   -3.3278    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9231    0.7714    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8087   -0.9841    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3451   -1.8354    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4249   -1.2352   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7287   -2.4853   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 18  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11617559
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-460
-524
-14
-475
-60
-469
-463
-116
-358
-517
-339
-73
-157
-587
-430
-199
-7
-160
-601
-98
-142
-37
-507
-381
-38
-361
-534
-90
-22
-15
-464
-449
-44
-619
-59
-335
-423
-189
-386
-122
-198
-626
-235
-184
-305
-327
-473
-244
-597
-395
-389
-166
-334
-265
-281
-440
-219
-613
-2
-390
-33
-341
-323
-480
-156
-450
-575
-88
-84
-523
-336
-492
-308
-188
-293
-621
-444
-132
-92
-165
-40
-186
-200
-30
-627
-261
-171
-321
-3
-129
-205
-422
-202
-273
-190
-25
-49
-284
-253
-152
-625
-251
-182
-622
-298
-51
-106
-438
-187
-148
-399
-586
-465
-168
-5
-352
-87
-593
-180
-312
-491
-109
-291
-416
-54
-208
-35
-103
-154
-11
-136
-45
-58
-76
-36
-61
-31
-536
-48
-496
-127
-66
-203
-113
-32
-47
-20
-28
-4
-12
-197
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 -0.15
-11 -0.14
-12 0.08
-13 -0.15
-14 0.08
-15 -0.15
-16 0.42
-17 -0.14
-18 0.41
-19 0.16
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 0.72
-26 0.28
-27 0.28
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.4
-45 0.4
-46 0.4
-5 -0.62
-6 -0.9
-7 -0.9
-8 -0.14
-9 0.29
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 7 donor
-4 4 5 7 25 cation
-6 17 20 21 22 23 24 rings
-6 4 5 11 18 19 25 rings
-6 8 10 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00B1451700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.3472
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16774079574858268565
-10533779 47 17560806473204507630
-106641 1 18341890814481139536
-11135926 11 18187642497669831535
-11578080 2 17058636589782718130
-11719270 70 18260551108584398771
-11991303 11 15936705864456688435
-12166972 35 14273749464260830085
-12236239 1 18202009794160007173
-12838862 33 18343292653600059309
-13073987 5 18059296461370298165
-13533116 47 18270123410014197358
-13692114 37 18339077202654253675
-13782708 43 16298682671542347513
-13862211 1 18259989258005202085
-13914758 101 16225760797146076501
-14251764 18 18408324401942031812
-14461889 52 17988927790144080142
-14849402 71 17917429894875274433
-15064981 113 13840529801707312731
-15183329 4 18187092758080667087
-15706992 2 15984822692416481024
-15849732 13 17168141256465958044
-16994733 274 16558755585308392811
-190975 80 18272369789061956233
-20028762 73 18412269423998670863
-2026 5 16660636315526657987
-20567600 234 18343862234497961648
-20567600 75 15285355094008679999
-21130935 74 18059300855433448831
-21521721 280 15195569004707492935
-221357 26 8862944992342097606
-22149856 69 18059031501027923339
-22224240 67 16702302356475243653
-23081809 10 17895489050190564029
-23522609 53 18048917115098079005
-23559900 14 18339660979467492046
-23569917 315 18335428945299950242
-23569943 247 17697060053529583030
-29717793 49 12179849402954272612
-3178227 256 18334870432811435105
-3383291 50 18113902653938999291
-34797466 226 15769783459172091612
-3663271 9 17917715664960763435
-4340502 62 18272367556122048214
-5104073 3 18057890147243492512
-58260988 393 15913058572887065107
-59682541 35 17846213388392356698
-59682541 52 13479129090615151960
-59755656 215 13479127991034881065
-6081469 158 17240480339162285279
-6328613 192 9007051370923324855
-6394761 36 13623524658703869203
-70251023 43 14906801981662595620
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.12
-22.32
-1.93
-1.32
-13.51
-0.6
-0.22
-3.91
-7.72
--0.02
-0.09
--1.44
--0.01
--0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1115.596
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11626560.sdf b/data/structure/davis_mol3d_sdf/11626560.sdf
deleted file mode 100644
index ef4734c93233f5c9aa3ad3544ea97d34398888ba..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11626560.sdf
+++ /dev/null
@@ -1,677 +0,0 @@
-11626560
-  -OEChem-10052115113D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-   -2.3827    0.9514    2.6113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7086    1.7695   -2.6109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7524    3.3547    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3546   -0.7214   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1450   -0.8210   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8931    1.2551   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5334   -2.1014   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9139   -3.7158    0.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1774   -3.1226    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1533    0.2441   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9524    0.3128   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1027    0.1550    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0043    1.4202   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1485    1.2689    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7967   -0.6541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2612   -1.9181   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3767   -2.7687   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1389   -2.2016    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0806   -1.2986   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6061   -3.3860    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4352   -1.6021   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8537    0.2550    0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7967   -2.8128    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9624    1.4736   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2981    0.5909   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2627    1.8469    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8524    2.2068   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4393    2.9723    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0291    3.3323   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3226    3.7150   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5861    1.1814   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2750    0.4930   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4462   -0.6481   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6090   -0.8192    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5316    0.2239    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6040    1.4028   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5212    2.4039   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6716    2.2464    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8527    1.1418    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3815    0.3634   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3507    0.3275    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4028   -3.8472   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7761   -0.3634   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0674   -4.1364    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9087   -0.2005    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5452    0.4706   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6041    1.5811    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9541   -0.1349    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9267    3.9218   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8029   -2.7141   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4266   -4.0140    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6812    4.5910   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 20  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 50  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11626560
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-150
-145
-189
-385
-377
-234
-197
-167
-396
-175
-349
-239
-315
-346
-101
-176
-164
-388
-154
-181
-305
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-283
-275
-337
-252
-249
-384
-207
-241
-372
-350
-190
-177
-126
-343
-297
-339
-373
-75
-165
-331
-231
-363
-41
-128
-130
-202
-72
-311
-23
-271
-317
-333
-211
-87
-49
-193
-299
-217
-237
-371
-132
-191
-345
-374
-169
-209
-98
-358
-149
-383
-320
-8
-269
-131
-397
-218
-93
-290
-144
-92
-359
-362
-307
-136
-84
-375
-185
-57
-108
-52
-325
-227
-157
-76
-355
-171
-129
-160
-110
-357
-335
-260
-328
-280
-183
-244
-312
-213
-141
-368
-296
-10
-35
-71
-206
-382
-221
-303
-378
-168
-62
-73
-336
-379
-199
-386
-91
-155
-215
-42
-376
-302
-352
-140
-48
-369
-254
-392
-51
-235
-278
-250
-319
-173
-115
-179
-198
-389
-219
-365
-69
-323
-266
-272
-40
-265
-233
-186
-100
-178
-192
-277
-347
-18
-256
-139
-137
-119
-38
-74
-263
-159
-308
-89
-43
-96
-9
-30
-314
-34
-222
-116
-243
-61
-399
-236
-125
-55
-102
-390
-381
-284
-184
-88
-195
-85
-205
-214
-151
-321
-21
-24
-172
-66
-120
-148
-103
-29
-15
-356
-135
-342
-83
-133
-259
-162
-298
-81
-204
-201
-117
-330
-200
-332
-292
-188
-5
-329
-158
-261
-142
-109
-80
-300
-106
-282
-3
-370
-387
-341
-226
-86
-14
-313
-156
-225
-240
-394
-232
-245
-90
-104
-46
-324
-220
-82
-121
-318
-79
-281
-105
-208
-7
-327
-380
-286
-37
-361
-124
-63
-64
-32
-20
-295
-68
-123
-138
-224
-310
-247
-322
-367
-47
-153
-285
-45
-16
-127
-26
-289
-348
-393
-152
-170
-143
-19
-230
-187
-287
-273
-301
-25
-174
-246
-264
-364
-257
-161
-11
-33
-258
-304
-340
-294
-147
-306
-111
-276
-212
-6
-182
-13
-146
-122
-134
-242
-344
-39
-229
-60
-28
-253
-67
-56
-351
-112
-196
-99
-54
-77
-50
-27
-251
-288
-113
-59
-238
-53
-1
-395
-316
-31
-398
-279
-194
-366
-17
-65
-334
-326
-44
-262
-223
-268
-107
-248
-353
-203
-255
-210
-291
-360
-216
-274
-78
-2
-114
-95
-354
-267
-12
-118
-391
-97
-309
-228
-94
-163
-180
-293
-270
-58
-166
-70
-36
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.26
-13 0.27
-14 0.27
-15 -0.3
-16 -0.05
-17 0.14
-18 0.05
-19 -0.15
-2 -0.18
-20 0.16
-21 0.08
-22 0.42
-23 0.41
-24 -0.14
-26 0.18
-27 0.18
-28 0.19
-29 -0.15
-3 -0.19
-30 -0.15
-4 -0.36
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-49 0.15
-5 0.31
-50 0.4
-51 0.4
-52 0.15
-6 -0.9
-7 -0.71
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 cation
-1 9 donor
-5 5 7 15 16 17 rings
-6 24 26 27 28 29 30 rings
-6 6 10 11 12 13 14 rings
-6 8 18 19 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B1684000000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.3737
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18409727358000667056
-10290309 65 18336544915764182655
-10670039 82 18338811099876237212
-11135609 187 18191856839465633869
-11434127 23 18131356272276593996
-11607047 403 14977183915832518785
-12107183 9 17898269642816021218
-12156800 1 16194020168220539873
-12596602 18 17168142360314732018
-12788726 201 18261105331058923170
-12978246 48 18333170561791283212
-13402501 40 18200868590831067064
-13560911 43 17824541005456488572
-13561361 72 18195795487568401960
-13947920 24 18410287008395734465
-13994607 96 18341886385905400413
-14251757 5 18337392742265519848
-14394314 77 18341336617613746785
-15001296 14 18044096976354223316
-15347590 135 17895481460983638554
-15463212 79 18187642475007838530
-15513586 35 17608116439559749204
-15776043 110 17678446469081309434
-16989378 47 17125304288350052453
-16992787 43 18338790101945423997
-21049683 271 17903361742693019735
-21095088 737 18269830930524159045
-22907989 373 18129090126912819661
-22956985 138 16819685409797109339
-3117164 225 18045766911368400514
-469060 322 18263943178964553051
-4756261 7 17983606051662571913
-50150288 127 16629417839008694817
-550186 7 18342465867557754910
-6299153 45 18261104120764082970
-6700243 42 17622204503521196302
-7808743 9 18335416876720468202
-9980921 221 18126318331921087644
-9981440 41 18115304458697816515
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-583.08
-12.56
-4.96
-1.7
-23.08
-1.01
--0.29
--5.28
-2.18
--4.04
--0.5
--0.99
--1.58
-0.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1248.058
-
-> <PUBCHEM_SHAPE_VOLUME>
-326
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11656518.sdf b/data/structure/davis_mol3d_sdf/11656518.sdf
deleted file mode 100644
index 3aa692e7e9dff3a0b09ad5f7a50a99527d7a4492..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11656518.sdf
+++ /dev/null
@@ -1,500 +0,0 @@
-11656518
-  -OEChem-10052115113D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-    9.9092    1.1883    0.6644 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8838    0.6137    2.4871 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7609    2.6643    1.7740 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7187    4.1661   -0.3473 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5870    2.3556   -1.1671 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6761    2.7282    0.9734 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7142   -2.8707    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9945   -0.8143   -2.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5298   -0.7830   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0894    0.0981   -1.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4816    0.7751    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7106   -1.7986    0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3863    1.5107    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9248   -1.3735   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2832   -1.3428   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9266   -0.4779   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2885   -1.8880   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3904   -1.8510    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8337   -2.3726    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1021   -0.6229   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1651   -2.3898   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2530    0.4144   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5163   -0.2759    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1110    1.4103   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0446   -2.5130    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5246    1.0333    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7152   -0.8907    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6569    0.0348    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2517    1.7211   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3692   -1.1964    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1566    0.4537    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5595    2.1173    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0179   -3.4818    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7442    1.3654    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2540    2.5491    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3350   -3.0739    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8387    2.8175   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5529   -1.9100   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6442   -1.8390    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0204   -1.1042   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2499   -1.0704   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1278    0.4513   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1766    0.4181   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1044   -2.8174   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8809   -1.0773    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9079    1.9535   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8561   -0.5158    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9218    2.5007   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6120   -0.4229    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2622    0.1359    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7722   -4.5188    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8924    3.5542   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1489   -3.7862    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 50  1  0  0  0  0
- 12 27  2  0  0  0  0
- 12 36  1  0  0  0  0
- 13 31  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 33  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 34  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 37  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 51  1  0  0  0  0
- 35 52  1  0  0  0  0
- 36 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11656518
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-25
-71
-35
-84
-181
-83
-133
-148
-171
-136
-179
-172
-52
-147
-47
-180
-11
-14
-130
-194
-86
-128
-193
-118
-112
-169
-39
-94
-158
-1
-131
-12
-74
-21
-192
-13
-124
-137
-162
-33
-195
-173
-184
-106
-161
-31
-105
-56
-54
-135
-183
-102
-152
-16
-23
-143
-38
-154
-120
-53
-127
-160
-2
-87
-29
-66
-59
-68
-64
-168
-134
-163
-138
-92
-176
-30
-132
-104
-175
-40
-79
-166
-67
-144
-37
-42
-141
-111
-189
-117
-155
-81
-125
-109
-51
-164
-34
-77
-145
-191
-58
-55
-50
-22
-60
-20
-76
-165
-190
-95
-149
-129
-123
-69
-18
-113
-142
-140
-167
-116
-88
-15
-156
-99
-61
-65
-185
-157
-182
-6
-153
-97
-82
-96
-188
-174
-3
-101
-187
-5
-178
-121
-107
-98
-108
-24
-91
-119
-177
-170
-85
-26
-9
-150
-126
-43
-186
-139
-44
-122
-80
-27
-103
-100
-90
-159
-93
-36
-75
-63
-146
-89
-19
-4
-41
-32
-78
-110
-73
-115
-70
-114
-48
-49
-45
-17
-10
-57
-28
-8
-62
-72
-151
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.34
-10 -0.58
-11 0.03
-12 -0.62
-13 -0.57
-14 -0.15
-15 0.23
-16 0.27
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.34
-20 0.26
-21 -0.15
-22 0.1
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.14
-27 0.36
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.13
-32 -0.33
-33 -0.15
-34 1.16
-35 0.08
-36 0.16
-37 1.2
-38 0.15
-39 0.15
-4 -0.34
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.34
-50 0.27
-51 0.15
-52 0.15
-53 0.15
-6 -0.34
-7 -0.17
-8 0.05
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 11 donor
-1 12 acceptor
-1 7 acceptor
-3 11 13 31 cation
-4 8 9 10 16 cation
-5 11 13 31 32 35 rings
-5 8 9 14 15 16 rings
-6 12 25 27 30 33 36 rings
-6 14 15 17 18 19 21 rings
-6 22 23 24 26 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B1DD4600000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.8819
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.93
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10280341 67 18335698287790173493
-10533779 1 18262514789777393045
-10554248 39 15410351996441097492
-10625338 131 18408608084658936000
-10625338 86 18342739662821144946
-11409948 8 18262254261946308361
-11443803 9 17967816034147880923
-11475781 23 18340498789267364046
-11720765 8 17334228827631055711
-11828042 291 14188481191594583188
-12838862 33 18186798046837917077
-13911987 19 16988567883673407079
-14040221 275 16154257296337638437
-14040221 310 18059284479546329271
-14767858 380 14333416644601765622
-14904525 67 18055916739617732732
-15350500 185 17632856430378424772
-15350500 55 18273215300940444134
-15840311 113 18115308864986504930
-16067689 68 17822004337805537666
-16664035 7 18196374943223130667
-19246450 95 18408602587206226994
-19304671 126 17843417189332819589
-195137 95 18412543206546054992
-20982279 24 13768472126107068328
-21033648 29 18271818924909577878
-21133410 221 18128805520847597993
-21585481 151 8286188467005695581
-23522609 53 16951994927425432150
-249057 25 17314242231367264103
-2835820 25 18408880742072750792
-3525247 154 17989204802629309049
-3918712 181 18272086071912448792
-393628 179 18272647931192226321
-3991529 202 17968929783455561346
-4330586 98 11887377149644890084
-4403749 210 18201999966874342895
-44249763 50 18131078172690315407
-44802255 64 17847062211939531087
-504843 32 16845010242677424302
-5372103 7 17918273130040909605
-54728670 133 15069166906464943919
-6058803 2 16519370159774024038
-6201320 215 18341612603014851545
-6201320 77 13118272646911740898
-636775 8 7925919192739396312
-6697151 62 17127359111994177030
-9555976 147 17605572130470674067
-999808 66 13262671561075920034
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.04
-30.22
-4.09
-2.09
-25.89
-1.15
--1.42
-34.81
-13.89
--11.46
-0.89
-3.66
--0.52
-3.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1529.022
-
-> <PUBCHEM_SHAPE_VOLUME>
-365
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11667893.sdf b/data/structure/davis_mol3d_sdf/11667893.sdf
deleted file mode 100644
index aa0854d9e51effbaff0e972a7d1a5bba1c328e59..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11667893.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-11667893
-  -OEChem-10052115113D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    0.3715   -1.5474    1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1338    0.3097    1.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2727   -1.5874   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8083   -0.1122   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2161   -1.9863   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5993    4.8803    0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4705    0.6074   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5037    0.5335    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1327   -0.0298   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4258   -0.1792    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6367   -0.1704   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4840    2.0640   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5790   -0.4108   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1337   -0.6769    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5683   -1.0693   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2875   -0.9404   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5959   -1.7911    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9330   -2.3370    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9900   -1.5179   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0924   -3.7034    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8590    0.8061   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4170    2.2330   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3395   -4.2233   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3593   -3.3304   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5537    2.8691    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8765    2.9043   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1322    4.1860    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4850    4.2196   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9128    1.4442    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1204   -0.3077    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8989    0.0502    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6190   -1.2247   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6038   -0.1435   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5973    0.2519   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6625    2.6428   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3799    2.1250   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4229    2.5579   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1244   -0.2933   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6356   -0.7329    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8424   -1.2420   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0770   -1.8433   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2715   -4.3760    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8530    0.2148   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7189    0.6291    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2265    0.6499   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5078   -5.2937   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3508   -3.6849   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9718    2.3663    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7566    2.4294   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2142    4.7343    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0543    4.7946   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 27  2  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11667893
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-45
-84
-42
-82
-81
-40
-36
-7
-43
-14
-37
-39
-30
-68
-62
-78
-32
-75
-69
-80
-67
-21
-51
-24
-66
-2
-26
-85
-28
-46
-60
-65
-12
-47
-44
-74
-6
-27
-73
-83
-25
-23
-56
-55
-3
-19
-70
-58
-63
-41
-76
-22
-17
-61
-29
-8
-34
-77
-16
-53
-79
-50
-18
-72
-5
-33
-54
-38
-49
-15
-31
-48
-52
-35
-64
-9
-71
-59
-11
-57
-13
-4
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.1
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 0.54
-18 0.09
-19 0.41
-2 -0.87
-20 -0.15
-21 0.51
-22 -0.14
-23 -0.15
-24 0.16
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-3 -0.55
-31 0.4
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.37
-42 0.15
-43 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-6 -0.62
-7 0.14
-8 0.37
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-3 7 11 12 hydrophobe
-5 2 7 8 9 10 rings
-6 5 18 19 20 23 24 rings
-6 6 22 25 26 27 28 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00B209B500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.9428
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.06
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18263098707976814644
-10615611 76 17916607361846338209
-10675989 125 18272091659649466600
-10763959 59 18337389314839582045
-10937287 8 18051412065630456852
-11059048 146 17831873716963498340
-11059845 2 17620450838710713056
-12166972 35 18200590290035576563
-12236239 1 17845648132485349283
-12925494 130 18335698287959173381
-13590594 115 18194968431263818874
-13878862 14 18262499430398693477
-13944108 23 18333736788873700276
-14556957 393 17688346429086912702
-14848178 96 18267867370403353936
-15021287 119 18198901422895651823
-151778 21 18189341349712356140
-15629462 23 17540828191649723002
-16988056 13 18337667521367493948
-1768 85 18336838584141834697
-17844677 252 18338520716889648783
-1813 80 17984428438445405870
-19319366 153 18200874105442396385
-21033648 29 17530960246767771479
-21133410 127 17968373566993541373
-21365058 113 18194700171685733302
-21860390 5 18342745100566460870
-22122407 14 18268444442931866681
-23522609 53 17702963517180857897
-23559900 14 18410009893101440971
-24771293 8 18200856449918870442
-4015057 19 18335707083634925387
-44317340 157 18411702093589355985
-474 4 18338796818255448258
-58902169 19 18057867071265023997
-6034566 193 17756714396201903493
-6086070 43 17972299738932977839
-6201320 215 16106986435561243728
-6823239 73 16443641124384867502
-9981440 41 17979066416731111762
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-545.45
-13.31
-6.02
-1.39
-19.29
-4.1
--0.14
-3.13
-0.55
--13.66
-0.03
-1.1
-0.4
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.639
-
-> <PUBCHEM_SHAPE_VOLUME>
-295
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11712649.sdf b/data/structure/davis_mol3d_sdf/11712649.sdf
deleted file mode 100644
index dcd2d2f8f0033e08485c6316b80d7bbe2e2f664e..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11712649.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-11712649
-  -OEChem-10052115113D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -2.5244    3.9221    2.8741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2766    1.8570   -1.1377 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6160   -1.4656   -0.5284 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0107    1.5150   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4125    3.0555   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2033   -1.7617    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0808   -1.2169    0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0426   -3.5916    0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9861   -2.3409   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8127    0.0126    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1557    0.3732    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2171   -1.2646    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9329   -2.4587    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0822   -0.4803    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3737   -2.4946    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9319    0.1845   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0250    0.9218    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6782    1.5779    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2456   -3.5927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5462    2.1245    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8747    2.4488    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6362   -2.3870    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4732    1.3353   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1715   -0.3550   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9133   -1.2876   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2676    1.9568   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9658    0.2667   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5138    1.4226   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4735    0.0070   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2766   -1.5343   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7541    0.8015   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3929    1.0504   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1960   -0.4909   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7129    1.8891   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7275   -3.5322    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5036   -2.1222    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0148    0.6926    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7233    1.8362    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7266   -4.5656    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0981    2.7903    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3827   -3.2661   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9153    2.8568   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9362   -0.1494   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1322    1.9066   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4302    0.2390   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6337   -2.5368   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0286    2.0481   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2474   -0.7242   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6250    2.2752   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 34  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 34  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 22  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 40  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 29  2  0  0  0  0
- 25 30  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 46  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 47  1  0  0  0  0
- 33 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11712649
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-12
-3
-15
-11
-17
-9
-5
-4
-10
-18
-8
-16
-2
-6
-14
-7
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.18
-11 0.09
-12 0.31
-13 -0.14
-14 0.28
-15 0.39
-16 0.09
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.19
-20 -0.15
-21 0.18
-22 0.72
-23 0.19
-24 0.19
-25 0.1
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.09
-32 -0.15
-33 -0.15
-34 0.63
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.5
-5 -0.57
-6 -0.7
-7 -0.62
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-3 4 5 34 anion
-4 7 8 9 22 cation
-6 10 11 17 18 20 21 rings
-6 16 23 24 26 27 28 rings
-6 25 29 30 31 32 33 rings
-6 7 8 12 13 19 22 rings
-7 6 10 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B2B88900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.7893
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10794284 68 17346056506344316073
-11135609 187 18410292493238042841
-11297750 10 17763463220217016107
-11387372 6 12490977375332666815
-11445158 3 17900579883785557201
-11505856 67 17701550506536198529
-117089 54 12534761933720944589
-12788726 201 17414986951842194465
-131258 43 16270502248820379953
-13690498 29 18199174265573953023
-13726171 33 17314497142657103509
-13911987 19 18272088314069863271
-13947920 24 18333730234378390465
-14289585 56 14596874590051050717
-14512766 119 17977121360010335092
-14556957 393 17988359273987143077
-14739800 52 16878490233654830497
-14767858 380 18202279203940554598
-14904525 67 17100007631183343365
-14931854 50 18272654541346627372
-15064981 113 17775008943339313078
-15064986 96 10737555082533565557
-15289351 153 18273217522462436040
-15513586 35 16958203964034883324
-16989378 47 16700586070284940773
-16991981 162 16700066919880801880
-16992787 43 18413112767013145385
-16994733 274 16950838091127599405
-1813 80 16056298580146541067
-19438510 23 16806161039324302917
-20511986 3 18261386806799965778
-21033648 144 18260559904872430934
-21033648 29 16588315955806122130
-21049683 271 17833842942262484219
-21403212 168 12107775320563282083
-23559900 14 18127411361762809672
-23569914 2 15361036576073383053
-2838139 119 17604138221173060503
-3383291 50 16515692173441229985
-3388396 114 18272934899732515800
-4173938 306 18340188792304689400
-48014 12 17899157163379325652
-5372103 7 18040987427962055725
-563151 74 16008742490379452352
-6036956 94 18267601275968579800
-6058803 2 17698447628444440515
-6371009 1 18340199688472630418
-6669772 16 17772165755760263296
-6677587 24 16883523755459922135
-9981440 41 16660648406281199019
-999808 66 10303824181036680132
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.36
-15.89
-4.05
-2.46
-24.19
-0.18
--0.05
--7.94
-13.05
-0.51
--2.24
--4.3
--2.52
--1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1466.049
-
-> <PUBCHEM_SHAPE_VOLUME>
-344.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/11717001.sdf b/data/structure/davis_mol3d_sdf/11717001.sdf
deleted file mode 100644
index 59e84e95e090470d2e3b4a3c182de1a5fc629a4a..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/11717001.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-11717001
-  -OEChem-10052115113D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -6.7023   -0.2007    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0618   -2.0993   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0386   -1.6440    0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2852   -0.3370    0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4992   -0.1906    0.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5923    4.3493   -0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4412   -0.6839   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3536   -0.7862   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1213   -0.4547    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7591   -0.5883   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5346   -0.3888    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3848   -0.6640    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0599   -0.7913   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0476   -0.7702    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4821   -0.3250    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0913   -0.4325    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0622    0.1918    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7111   -1.9556    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1387   -2.5663    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9014    1.6081    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5988   -3.1458   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8100    2.4669    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8392    2.1100   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6573    3.8194    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6851    3.4786   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1287   -0.0077   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2673   -1.7679   -2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3810   -1.4712   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2421    0.2904   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5219   -0.9691   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0300   -0.1461    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5622   -0.3328    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3654   -2.9705    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9556   -2.0196    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8169   -3.3661    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4192   -3.8522   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7790   -3.6630   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8543    2.1078    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9068    1.4668   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5804    4.5352    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6303    3.9243   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3488   -0.0455    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3480   -2.5106   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 42  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 11  2  0  0  0  0
-  6 24  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11717001
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-5
-14
-10
-15
-11
-6
-16
-18
-12
-9
-13
-8
-2
-7
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 0.06
-11 0.3
-12 0.05
-13 -0.15
-14 -0.05
-15 -0.15
-16 -0.15
-17 0.23
-18 -0.3
-19 0.26
-2 -0.68
-20 0.05
-21 0.28
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-5 -0.51
-6 -0.62
-7 -0.14
-8 0.14
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 anion
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-5 3 4 14 17 18 rings
-5 7 8 9 10 11 rings
-6 6 20 22 23 24 25 rings
-6 7 9 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B2C98900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.3861
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.828
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17322152203731947328
-11578080 2 17679328474658087321
-11582403 64 15980300551289258568
-11640471 11 17913484920131730221
-12156800 1 17693690041757784572
-12166972 35 18130787841522207891
-12236239 1 17917990564501286603
-12516196 113 18337952294953031866
-12553582 1 18338509725694337650
-12616971 3 18131069347096627599
-12633257 1 16083600707953166617
-12788726 201 17685765831586322930
-13009979 54 17846787290565403339
-13134695 92 18408881832851720284
-13590594 115 18338235947203900601
-13681431 1 18408889538276302408
-13726171 33 14707484712238486215
-13757389 114 17258238272258024860
-13878862 14 18190438585556026925
-13899415 180 18339066087162151918
-14556957 393 17972911097789808630
-15081414 286 18409442601099334044
-15420108 30 17838874265185347144
-15775530 1 17753062879716197226
-15806764 133 17968084305661887717
-17980427 23 17488442204835170362
-1813 80 18200039434683960006
-18186145 218 17967801769960227259
-18222031 100 18270961241884946602
-18335252 114 18339349766069054477
-21033648 29 17458609143534266317
-21365058 113 18262248732745883333
-21641784 216 17971774189834131358
-221357 26 18187362091300688135
-22849341 161 18271536303165523123
-23175994 123 18188214208195734027
-23559900 14 18335420196878044003
-249057 3 18340483375320789279
-283562 15 18046347427716826810
-340366 18 18273209794529088399
-350125 39 17614291382801928418
-474 4 18192422198430873569
-495365 180 18190737725020880617
-5081480 168 18334294253710194925
-513202 73 17765167072392802294
-5281201 14 18260540130816288869
-5912855 24 17911237540557454111
-5969126 39 18194962947113360470
-6086070 43 17897421940788359709
-6823239 73 16515408499150814517
-7471813 234 18273210885118283545
-81228 2 17901664865786234464
-9971528 1 18343293756641847874
-9981440 41 17620459646859526608
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-10.47
-4.16
-1.55
-12.5
-4.74
-0.29
--6.97
-1.49
--8.23
-0.54
-0.6
-0.09
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1070.427
-
-> <PUBCHEM_SHAPE_VOLUME>
-261
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/123631.sdf b/data/structure/davis_mol3d_sdf/123631.sdf
deleted file mode 100644
index 3805a40ebf8f5a3016e1f2713434fb8a0df2dd2f..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/123631.sdf
+++ /dev/null
@@ -1,637 +0,0 @@
-123631
-  -OEChem-10052115113D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -5.7668    0.3787    2.1969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5134   -0.4026   -0.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5666    3.9138   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4187    0.9841    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1811   -0.9472   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8065    3.1706    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1577   -1.2093    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5715   -3.9953   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6872   -3.3559   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8687    3.4141    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5076    3.1433    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8208    4.1940   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2337    3.3454    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6000    2.8996   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3035    3.9266   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4679    1.9878   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9636   -0.2513    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1345   -1.7975    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6085   -0.5330    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8472   -1.2100   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0139   -2.7828   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3680   -2.4651   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2104   -2.1519    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5153   -1.0034    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2453   -4.2162   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9801   -1.2502    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3725   -0.4761    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0195   -1.3245   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7214   -0.2715    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3685   -1.1204   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2195   -0.5937   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7519    4.3954    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8213    2.6671    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5439    2.3423    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6968    4.0955    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6940    5.1941   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7484    4.1848   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3994    4.1553   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9888    3.4868    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4962    1.9152   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5840    2.9357    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3331    4.7218   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1589    2.9760   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7478    1.7953   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4689    1.9703   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9409    0.2392    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0722   -3.2099   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8517   -0.7299    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1048   -5.1946   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9838   -0.2245    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3750   -1.7226   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0155   -0.9804    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6482   -0.6707    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9378   -2.3207    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7560   -1.3680   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 23  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 47  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-123631
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-105
-171
-318
-150
-307
-104
-277
-2
-273
-180
-346
-192
-231
-232
-69
-84
-321
-311
-149
-256
-215
-214
-234
-41
-148
-260
-227
-92
-281
-217
-78
-109
-142
-337
-323
-54
-289
-255
-66
-288
-95
-128
-157
-100
-292
-333
-206
-126
-349
-336
-135
-59
-130
-240
-245
-140
-208
-151
-127
-244
-76
-155
-295
-230
-351
-110
-117
-38
-146
-264
-187
-326
-185
-114
-101
-269
-46
-194
-3
-331
-99
-62
-359
-352
-267
-222
-147
-210
-302
-238
-348
-116
-254
-23
-272
-261
-58
-113
-103
-6
-290
-360
-51
-257
-203
-253
-115
-134
-167
-233
-26
-280
-251
-4
-344
-39
-350
-285
-36
-106
-132
-24
-270
-27
-160
-310
-183
-97
-236
-263
-98
-325
-80
-35
-356
-102
-44
-275
-345
-91
-322
-341
-191
-327
-329
-286
-241
-235
-205
-283
-31
-93
-63
-220
-271
-81
-71
-166
-55
-154
-258
-334
-64
-120
-119
-219
-169
-94
-14
-161
-312
-111
-57
-25
-121
-259
-60
-268
-278
-338
-175
-229
-195
-320
-182
-319
-300
-250
-162
-279
-21
-75
-123
-347
-156
-248
-164
-262
-328
-309
-199
-237
-131
-284
-33
-218
-343
-7
-306
-213
-12
-304
-70
-83
-168
-179
-242
-145
-354
-9
-301
-68
-118
-107
-303
-335
-141
-61
-209
-358
-165
-18
-19
-207
-314
-22
-122
-85
-324
-298
-88
-212
-124
-296
-5
-56
-153
-282
-74
-200
-294
-170
-20
-226
-45
-204
-287
-177
-315
-136
-15
-357
-228
-163
-308
-339
-89
-305
-139
-10
-266
-189
-53
-249
-342
-133
-317
-193
-188
-172
-211
-77
-291
-52
-29
-197
-48
-252
-186
-11
-299
-276
-137
-152
-176
-243
-178
-82
-13
-297
-143
-17
-225
-125
-138
-201
-216
-73
-40
-108
-34
-129
-202
-30
-190
-79
-67
-221
-181
-158
-198
-340
-353
-144
-72
-159
-112
-246
-90
-173
-223
-239
-293
-47
-65
-355
-274
-196
-32
-330
-28
-265
-86
-332
-313
-87
-43
-316
-184
-96
-49
-8
-42
-247
-174
-224
-16
-37
-50
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.27
-11 0.27
-12 0.27
-14 0.28
-15 0.28
-16 0.28
-17 0.08
-19 -0.15
-2 -0.19
-20 0.08
-21 0.31
-22 -0.15
-23 0.41
-24 0.1
-25 0.47
-26 0.28
-27 -0.15
-28 -0.15
-29 0.18
-3 -0.56
-30 -0.15
-31 0.19
-4 -0.36
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 -0.36
-50 0.15
-51 0.15
-55 0.15
-6 -0.81
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-3 7 9 23 cation
-3 8 9 25 cation
-6 17 18 19 20 21 22 rings
-6 24 27 28 29 30 31 rings
-6 3 6 11 12 14 15 rings
-6 8 9 18 21 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0001E2EF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.6811
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.999
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 16243749605734916810
-10439779 11 17838322335664593000
-10670039 82 18192451696772769358
-10688039 33 18187650154672918988
-11513181 2 17988656227893438245
-13122387 1 16753810863652328332
-13140716 1 18265051504393201938
-13402501 40 18335695035808385589
-1361 2 18267295620525802975
-13690498 29 17694243074537241503
-14114211 80 18051152550457819900
-14117953 113 18413384324034786838
-14289585 56 18341325591851910943
-14725015 67 18262503815290997688
-14784336 7 17700687639564382401
-15003188 8 18051397758968228896
-15439362 3 18194396921399151401
-15483637 11 18121781617083273973
-19930381 70 18411131459443738743
-20739085 24 18336560390225050865
-20764821 26 18338221700644217236
-21344244 246 18123456440244663151
-21641784 216 18116736040159514220
-21860390 5 18272097135979824806
-22113638 7 18266455597520145244
-24771293 8 18131626799396952058
-25265897 201 17554080957211701982
-3380486 145 18050025297810658048
-4573279 73 17694776725178577463
-469060 322 18265346026952595761
-474 4 18342457079848970803
-550186 83 17678998608116905104
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.03
-10.99
-6.39
-1.35
-8.34
-4.1
--0.08
--3.52
--3.09
--4
-2.39
-1.38
-0.76
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1270.692
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/126565.sdf b/data/structure/davis_mol3d_sdf/126565.sdf
deleted file mode 100644
index a28920462968262775de292bdcc8003da0aad0c8..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/126565.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-126565
-  -OEChem-10052115113D
-
- 54 61  0     1  0  0  0  0  0999 V2000
-   -1.0811   -1.9279   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6021   -1.6332    1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9549   -3.9411    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2866    2.5882    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7272   -0.0795   -0.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8468   -1.5982   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5301    4.1355    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0919   -1.4623   -0.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.9942   -2.3752    0.5264 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0953   -2.5894   -0.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8453   -3.3200    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4770    0.4858   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7507   -0.2421   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3359    1.9064   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3654   -1.6501   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2545   -3.1467    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9407    0.5535   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5535    1.0246   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2068   -1.8163   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7630    2.2115   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8219    2.6626    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0057    1.9384    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8818   -0.5750   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0882    4.1154    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9543    1.1095   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1073    2.8732    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9087   -3.0390   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4283    3.4500    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2825   -0.6305    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5684    2.3502    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8178    3.5102    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2860   -3.0386   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9664   -1.8500    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4358   -3.2856   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2386   -4.2516   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2088   -3.5744    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2861   -1.5540   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4007   -0.9329   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3816   -2.6454   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6036   -3.8070    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0664   -2.4672    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6522   -1.4401    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8007    4.7217   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6418    4.4920    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5847    0.2301   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3913   -3.9812   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8553    4.3691    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8555    0.2737    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0670    4.9836    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6569   -3.3464    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6497    2.4011    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3083    4.4676    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8284   -3.9802   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0399   -1.8627    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 50  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 28  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 45  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-126565
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.56
-10 0.54
-12 -0.05
-13 -0.05
-14 -0.01
-16 0.28
-17 -0.01
-18 -0.15
-19 -0.15
-2 -0.68
-21 -0.14
-22 0.09
-24 0.44
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.57
-42 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.04
-50 0.4
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.04
-7 -0.73
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-5 1 8 9 10 11 rings
-5 5 12 14 18 20 rings
-5 6 13 17 19 23 rings
-5 7 21 22 24 26 rings
-6 12 13 14 17 21 22 rings
-6 18 20 25 28 30 31 rings
-6 19 23 27 29 32 33 rings
-7 1 5 6 8 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0001EE6500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-148.26
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-88.047
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18269282429595024027
-10190108 129 17686375300066776769
-10906281 52 18054244136900506484
-10967382 1 18052536569335409276
-1100329 8 18339359643602200300
-11227688 84 17836363027234512902
-11513181 2 18131348644102888094
-11534866 41 17246145950871798953
-11578080 2 17202174452454512506
-11607047 403 16192209354453831041
-12422481 6 18267889292596525811
-12553582 1 18195232322691931356
-12788726 201 18195508502100807049
-13140716 1 18411140225055134936
-13402501 40 18051693248238213492
-14020679 6 18188217498188110707
-14223421 5 18265899248752103140
-14466204 15 17906732505603501697
-14725015 67 17617649965443764754
-14790565 3 17980204089133529044
-14955137 171 18194975032174910933
-15420108 30 17266650661128360965
-15439362 3 18410566258701770324
-15927050 60 18342454893963746908
-16112460 7 18271819977572217385
-19319366 153 17750806432911252322
-19591789 44 17691967059992319820
-20028762 73 18129372727561281135
-20642791 178 18047209465717327132
-20739085 24 17470741364682252745
-21197605 99 18341343253870170067
-21796203 349 17835279716333965416
-22113638 7 18197491822944446948
-23558518 356 18261675973166272089
-23559900 14 18341322332535987920
-283562 15 17766274654010685881
-3178227 256 18122075208732413385
-335352 9 18196650700986584140
-3383291 50 17470728806320030530
-34934 24 17620748393580040997
-350125 39 18412263921981722293
-392239 28 17618508683608339291
-6004065 56 18197202664667122805
-70251023 43 18198325429084673135
-9709674 26 18410852195974141917
-9981440 41 17979617250270989800
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-640.7
-8.06
-6.21
-1.02
-2.84
-1.59
-0.11
-0.51
-0.48
--0.82
-1.54
--0.68
--1.08
-0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1501.603
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/151194.sdf b/data/structure/davis_mol3d_sdf/151194.sdf
deleted file mode 100644
index e27d3cc0ff8c6cebf7b30f3a5ad903d8ab16999e..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/151194.sdf
+++ /dev/null
@@ -1,300 +0,0 @@
-151194
-  -OEChem-10052115113D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    6.4826   -3.0002   -0.5588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1996    0.9390    0.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1473   -0.3861    0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1971   -0.3006    0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5517   -3.5610    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2768    2.0001   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1106    2.0884    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8543    0.7378   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3218    0.5294   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7985    0.9068    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0187    3.1647   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7557   -0.9162   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7433    3.3409    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3808    4.4039   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0024    4.4918   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2164    0.0049    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1182   -1.4055    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7807   -1.7141   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3640   -0.0252    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0852   -0.9004   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5083   -2.7335    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1858   -3.0284   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3730   -0.9532    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0941   -1.8285   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2380   -1.8549   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6268    0.8976   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8747    1.1235    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0944    3.1390   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8159    3.4553    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4945    1.6899    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9591    5.3012   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4919    5.4574   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1025   -0.7918    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4974   -1.3454   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4822    0.6709    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2099   -0.8920   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8052   -3.1809    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2272   -3.7094   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2586   -0.9624    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9766   -2.5235   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 10  2  0  0  0  0
-  5 21  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8  9  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-151194
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-31
-28
-6
-27
-20
-21
-9
-15
-22
-16
-25
-18
-13
-29
-26
-2
-17
-11
-24
-12
-32
-30
-14
-3
-19
-23
-8
-10
-4
-7
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.41
-11 -0.15
-12 -0.14
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 0.16
-22 0.16
-23 -0.15
-24 -0.15
-25 0.18
-28 0.15
-29 0.15
-3 -0.31
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.31
-40 0.15
-5 -0.62
-8 0.17
-9 0.29
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 acceptor
-1 5 acceptor
-3 2 4 10 cation
-6 16 19 20 23 24 25 rings
-6 3 4 6 7 8 10 rings
-6 5 12 17 18 21 22 rings
-6 6 7 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00024E9A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.6708
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.624
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 16388733399591773770
-10411042 1 18409731793868258659
-11056379 131 18265616472796051156
-11809386 21 18191020106726561050
-12107183 9 18341066194077557787
-12363563 72 18335989752132197187
-12403259 226 18342731906405951584
-12422481 6 17489593350576253414
-12788726 201 18261398845155686874
-13140716 1 18411138060972646337
-13690498 29 18270413689742404638
-13782708 43 18131349662527620702
-138480 1 15384152432993348029
-13899415 180 18337663217440595487
-13955234 65 17691692603208851865
-14844126 61 18264492784549368555
-14863182 85 17904761433727346444
-14866123 147 18339646612485687113
-14950920 106 16200425913952814090
-15042514 8 18338239262992376033
-15230672 131 17544763331408236006
-15250474 111 17899408698028466714
-17492 89 18122906697215592723
-17539 30 18337665309216788933
-17859628 70 17832710449827884865
-1813 80 18270131222021248855
-18927931 339 18339083683448121366
-19141452 34 18272092647860416665
-19246450 95 10878053886977471262
-19427546 20 18262243201392969428
-20101258 96 18409736144617466681
-20505436 4 17245559867527922000
-21065201 7 18195236729629025232
-21307412 95 18339916027109724535
-21796203 349 17976855225485342938
-22122407 14 15769766931842363161
-22849339 104 17980213993258951428
-22950370 63 18410301344927762611
-23557571 272 18198623233621462260
-23559900 14 17982724174716980392
-3103668 31 18188762848384190893
-3421961 26 18195245744222339705
-4073 2 18196932172438362970
-44062 13 18196091037089286662
-4409770 3 18191023396587074805
-463206 1 18260831548263423875
-5104073 3 18201432516348583586
-5309563 4 18410575119213468395
-59755656 520 17832138329771854868
-613672 6 18265594628218207707
-6669772 16 17474963498086910748
-6673363 416 18339938086917046068
-6700243 42 17770256832456215772
-7399639 24 18128517414899947496
-7970288 3 18338515347474445955
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-496.43
-12.41
-5.65
-1.03
-14.61
-4.54
-0.03
--17.73
-0.05
--5.11
--0.93
--0.18
--0.59
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1091.822
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/153999.sdf b/data/structure/davis_mol3d_sdf/153999.sdf
deleted file mode 100644
index e56a6787c9e7eb85d9fc30969df739cdf53c728a..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/153999.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-153999
-  -OEChem-10052115113D
-
- 63 68  0     1  0  0  0  0  0999 V2000
-    2.3273   -0.0175   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9930    1.9890    1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2891   -2.3521    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7646    2.2160    0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2656   -1.9958   -1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9580    0.2833    1.4735 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5074   -0.2047    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4460    0.5403   -0.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.1644    2.0237   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1637    2.3288    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3126    1.4266    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0330    3.1754   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2810    2.6992   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4125    0.5302    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7875   -0.2657    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4861   -1.5349   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0458    1.1701    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4888   -0.7546    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4074   -1.7323   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0316   -2.8501   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0619   -3.1210   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6224   -1.2614   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7165   -1.0744   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7162    0.9031    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4142    4.4159   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8536   -1.2443    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2376    3.4863   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4079   -3.8254    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7685   -4.3323   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5558    5.1794   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8633    4.7218   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1218    0.2567    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2482   -0.4548    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7129   -5.0376    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3574   -5.2868    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2717    0.5249   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8257    2.5119   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1118    2.5063    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3306    1.7233    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3063    3.3679    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9757   -1.3143    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9214   -0.3006    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3499    0.3238    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1010   -0.9663   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6279   -2.6508   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8880   -2.0228   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4657   -1.1231   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7330   -0.1342   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4339    4.7786   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2629    3.1438   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4669   -0.2469    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2304   -3.6469    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6172   -4.5278   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2818    6.1416   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6020    5.3276   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0541    1.0033   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2870   -0.7318    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0293    0.5247    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3918   -0.4139    3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0923   -0.0014    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4858   -1.5070    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0097   -5.7882    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8893   -6.2322    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 25  2  0  0  0  0
- 13 27  2  0  0  0  0
- 14 18  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 43  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 29  2  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 49  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-153999
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-2
-14
-13
-7
-3
-6
-15
-4
-10
-16
-12
-9
-11
-5
-8
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.26
-11 -0.05
-12 -0.15
-14 0.06
-15 0.27
-16 -0.05
-17 -0.3
-18 0.06
-19 0.26
-2 -0.57
-21 -0.15
-22 0.28
-23 -0.3
-24 0.62
-25 -0.15
-26 0.62
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.27
-33 0.27
-34 -0.15
-35 -0.15
-4 0.05
-43 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.81
-62 0.15
-63 0.15
-7 -0.49
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 4 11 12 13 17 rings
-5 5 16 20 21 23 rings
-5 7 14 18 24 26 rings
-6 12 13 25 27 30 31 rings
-6 20 21 28 29 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0002598F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.8301
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.075
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17762652527906805294
-10674148 151 15320318812401418709
-10930396 42 17980439590790308248
-12422481 6 18272653428749631400
-12633257 1 18338515373591844138
-12788726 201 18187094966042218052
-13140716 1 18270128919713095161
-13402501 40 18059871532175005910
-13726171 33 17622480493740181760
-14725015 67 18412256237994917066
-14856354 85 18337388374911858886
-16110190 28 18269552918019154640
-16728300 4 17824521024957554482
-20691752 17 18268169611836629839
-20764821 26 18337685109089759949
-238918 7 18271236106721794172
-3298306 158 17909251491475280704
-352729 6 17623867016672816895
-484989 97 17181674875037567725
-5265222 85 18265900160340360756
-57527358 35 15575006112598843111
-6669772 16 17689416201374433285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.75
-7.89
-7.75
-1.83
-2.57
-6.35
-0.17
--2.14
-1.93
--4.17
--4.92
--0.73
-1.07
-1.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1525.635
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/156414.sdf b/data/structure/davis_mol3d_sdf/156414.sdf
deleted file mode 100644
index 6880d741edaf17e683ddf3887f4a9da0f5a7980a..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/156414.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-156414
-  -OEChem-10052115113D
-
- 59 62  0     0  0  0  0  0  0999 V2000
-   -6.7544   -1.2959   -3.3027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4732    0.8311   -2.1579 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1082    0.3747   -2.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5473   -0.6562    1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7345    3.1747    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8730   -0.6008   -0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0565    1.6935    1.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7459    0.0607    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4035   -3.2984    1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5509   -2.2737    0.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6017   -1.3142   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7541    0.5495   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9395   -1.4991   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6798   -0.6129    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0954    1.2703   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2527   -0.7299   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3533   -1.3466    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1901   -0.7169    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4430    0.4390    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5589   -0.9145    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5602   -1.9650    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8151   -2.0893    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9329    0.3440    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9298   -1.0791    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9438    0.2529   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7392   -3.3249    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4549    2.9450    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2238   -0.5245   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8542    1.2217    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4142   -0.3333   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0445    1.4131   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4572    4.0487    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3246    0.6356   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0765    5.3205    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1181   -1.4310   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7737   -2.3287   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0080    1.2649   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4485    0.2164   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6793   -1.9232   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0763   -2.3272   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4700    0.4188    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1611   -0.5401    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3970    1.7012   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0245    2.0902   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0342   -1.3826   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5933   -0.3677   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8557   -1.3988   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5231   -2.3674    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1526   -2.8638    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5501    1.2115    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0646    1.6736    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5411    0.8143    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2071   -4.3017    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5144   -1.2727   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6493    1.8341    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7535    2.1671   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5018    3.8083    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8141    6.1154    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0439    5.6059    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 26  2  0  0  0  0
- 10 24  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-156414
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-20
-52
-50
-8
-16
-38
-40
-35
-23
-31
-25
-43
-32
-19
-49
-17
-44
-46
-10
-27
-45
-22
-21
-39
-41
-29
-1
-12
-37
-14
-18
-42
-9
-3
-51
-48
-36
-28
-6
-47
-15
-11
-26
-13
-34
-5
-24
-4
-30
-7
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 -0.62
-11 0.27
-12 0.27
-13 0.27
-15 0.28
-16 0.28
-17 0.28
-18 0.08
-19 0.12
-2 -0.19
-21 -0.15
-22 0.31
-23 -0.15
-24 0.41
-25 0.1
-26 0.47
-27 0.62
-28 -0.15
-29 -0.15
-3 -0.56
-30 0.18
-31 -0.15
-32 -0.14
-33 0.19
-34 -0.3
-4 -0.36
-49 0.15
-5 -0.57
-50 0.15
-51 0.37
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-7 -0.55
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 34 hydrophobe
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 donor
-3 8 10 24 cation
-3 9 10 26 cation
-6 18 19 20 21 22 23 rings
-6 25 28 29 30 31 33 rings
-6 3 6 12 13 15 16 rings
-6 9 10 20 22 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000262FE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.6302
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.143
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18410015420666029720
-10816530 90 18187640341074146368
-11135609 99 15123499346016701556
-11297750 10 17537744439353549906
-11456790 92 12179850502756382822
-12788726 201 18335144133918491586
-13383668 90 17561081380832721277
-13540713 4 18120371214447705299
-13690498 29 18191593162295502963
-13911987 19 18334295336042108979
-14068700 675 17489587848496261504
-15198563 99 18340495444016075484
-15510800 12 14692575454661202206
-1577012 14 17095239237820320930
-16992727 255 18113624469254896148
-16994733 274 15574711409033157092
-2026 5 15051730876624515869
-20642791 239 18261396675896425400
-21756936 100 15357699708306399371
-21814621 53 15358262567564042761
-21987483 16 10518542321914461175
-22224240 67 10809351026931459401
-23389318 12 15913329122548460842
-23559900 14 18269557298632387912
-23576562 1 18268141136187477687
-4353968 344 18198914618000458622
-4561138 5 17603861175584421048
-4616759 239 11530487701578364421
-5104073 3 9150635503019179599
-563151 248 10375861949537543180
-57527452 28 16128654145898468695
-5776283 40 18260545632680418689
-9689198 14 15864072048525510230
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.79
-25.82
-4.16
-2.26
-30.2
-5.73
--1.63
--2.9
--28.64
-0.36
-2.41
--1.72
--0.67
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1387.264
-
-> <PUBCHEM_SHAPE_VOLUME>
-362.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/156422.sdf b/data/structure/davis_mol3d_sdf/156422.sdf
deleted file mode 100644
index 73ff218ac78cada94d794fe8f1327981e4dc3548..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/156422.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-156422
-  -OEChem-10052115113D
-
- 76 80  0     0  0  0  0  0  0999 V2000
-    8.6159   -0.5029    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0847    0.9487   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1154    2.0334   -0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3030    0.7849    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9244    0.0668    0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9934    0.8445    0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5238    0.1628   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2767   -0.1295   -0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3539    3.2357    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0262    1.1569    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6773    0.2797    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4775    2.0766    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0860    1.9212   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2716   -0.0403    2.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8830   -0.8974    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3538    4.2469   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9349    4.0549    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8764    2.9084    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0900    2.0854    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6020    2.1216   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7597    0.7612    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0818   -1.3180    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7800    0.6373   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4246   -0.5780   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0589   -0.8548   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0887    0.0917   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8029    1.5663   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2946    0.8214   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7453   -1.9941   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5748   -2.0258    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4598    1.2940   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3947   -1.5246   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7035   -2.0701    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9016   -3.3780   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7311   -3.4096    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3945   -4.0859   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0236   -2.7269    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6805   -2.9991    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5633   -5.5653   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9866    1.4729    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6751    1.9866    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3964    1.0739    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8707   -0.0581   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5566    1.7123   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5410    2.8415   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1251    0.2520    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5779   -0.8624    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2433   -1.7479    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9225   -1.2372    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0115    5.1024   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6911    3.7541   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3458    4.6359   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9124    4.4369    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9656    3.4215    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5966    4.9126    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0058    2.2567    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3004    2.3912    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4657    3.8168    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4352    2.9429    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4737    2.9610   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0589    2.3663   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5168   -0.8503   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0730    2.4994   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3693   -1.4596   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8376   -1.5154    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7341    2.0270   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5588   -1.0886   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4519   -1.3492   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6758   -2.3371    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6366   -3.8935   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1136   -3.9504    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7838   -3.4507    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3933   -3.9346    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6465   -6.0666    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3921   -5.9044    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7907   -5.8808   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 67  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 18 57  1  0  0  0  0
- 18 58  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 20 61  1  0  0  0  0
- 22 29  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 32  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 33  2  0  0  0  0
- 26 31  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 63  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 64  1  0  0  0  0
- 30 35  2  0  0  0  0
- 30 65  1  0  0  0  0
- 31 66  1  0  0  0  0
- 32 37  1  0  0  0  0
- 32 68  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 69  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 70  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 71  1  0  0  0  0
- 36 39  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 72  1  0  0  0  0
- 38 73  1  0  0  0  0
- 39 74  1  0  0  0  0
- 39 75  1  0  0  0  0
- 39 76  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-156422
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-42
-41
-30
-10
-40
-21
-9
-32
-6
-35
-37
-14
-19
-43
-24
-8
-13
-31
-17
-5
-29
-44
-38
-18
-11
-20
-26
-39
-1
-27
-23
-25
-3
-15
-22
-16
-33
-34
-7
-36
-12
-4
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.56
-10 0.27
-11 0.27
-12 0.11
-13 0.27
-14 0.28
-15 0.28
-19 -0.15
-2 -0.36
-20 0.28
-21 -0.09
-22 -0.02
-23 0.08
-26 0.12
-27 -0.15
-28 0.69
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.14
-37 -0.15
-38 -0.15
-39 0.14
-4 -0.81
-5 0.59
-59 0.15
-6 -0.71
-62 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.37
-68 0.15
-69 0.15
-7 -0.49
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 acceptor
-1 7 donor
-1 8 donor
-4 9 16 17 18 hydrophobe
-5 5 6 12 19 21 rings
-6 1 4 10 11 14 15 rings
-6 22 29 30 34 35 36 rings
-6 23 24 25 26 27 31 rings
-6 24 25 32 33 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0002630600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-135.9886
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.049
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11135926 11 18334290942311365631
-12107183 9 18119250567518330707
-12373685 5 18334850602578313415
-13782708 43 16515674555633003446
-13947934 56 18335701625147742623
-14294032 229 18271527602226770622
-15064981 113 11675149419668035715
-15250474 111 18407478864911256559
-15400415 2 18194973946392476933
-1577012 14 18113908182279236316
-20511986 3 18336828589779550909
-21130935 74 18410011057617313350
-21792965 169 10087629400512077585
-21814621 53 17560253444202826246
-23522609 53 17823726176782432876
-24771293 8 18333732429813489508
-3504750 166 18187077352006882309
-4073 2 18187660119033852129
-4093350 32 17774440470047275750
-4403749 210 18131344220054762871
-4616759 239 18131070420411379449
-4625314 4 18341050710341082030
-4874694 18 18340764854354850335
-5104073 3 18335706009491778227
-5265222 85 18341334371877879993
-68570916 9 18334577966712830884
-99344 41 18408324371734731942
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.09
-28.36
-5.68
-1.6
-30.29
-3.48
--0.55
--7.36
--11.86
--17.92
--0.6
-2.42
--0.49
--3.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1639.247
-
-> <PUBCHEM_SHAPE_VOLUME>
-417.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/16007391.sdf b/data/structure/davis_mol3d_sdf/16007391.sdf
deleted file mode 100644
index 32710e6d428faf6cd5624ba8c98b0a1f207668ff..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/16007391.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-16007391
-  -OEChem-10052115113D
-
- 67 70  0     1  0  0  0  0  0999 V2000
-    8.4106   -4.4978    1.3376 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0514   -0.0035    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8883   -1.8828    1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2214    1.4853   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2196   -1.1566   -0.9133 N   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1238    0.9192   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6235    3.2365    1.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9431    2.4695   -1.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6002    2.8764    1.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7819    2.4896   -0.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6304   -0.7859   -1.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7881   -1.4292   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1203   -0.5835    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9075   -1.8373    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7849   -1.5697   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6188   -0.8306    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2499   -1.1812    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1303   -0.8258   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7610    0.3933    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1310    1.2280    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0189    2.0564    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3310    1.6169    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8725   -0.4182    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5556   -0.0038    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1712    1.7008    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1710    1.1647   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2732    1.2508   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3852    0.7205   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1633    0.3581   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3356    3.5821    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5321    0.5280   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5702   -1.3192   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5262   -2.6725    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5408   -0.4918    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4529   -3.1983    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4675   -1.0177    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4235   -2.3710    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5905   -2.4970   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2770   -1.1640   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5305   -0.7773    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3000    0.4834    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3397   -1.7997    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0388   -2.9094   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6864   -2.6508   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8532   -1.3337   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2016   -0.5968   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4183   -1.8807    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9222   -1.2132   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1192   -0.1377    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7639   -0.9084   -4.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1592   -1.2443   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0146    0.2422   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0420    2.2383    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1566   -1.3864    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8967   -0.6628   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.7357   -1.4366    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9681   -0.0760    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7017    1.4566   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1931   -0.2114   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1389   -0.7225   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4320    3.3216   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0234    4.5339    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9586   -1.4572   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7752   -3.3283   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6406    0.5634    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2243   -0.3748    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1450   -2.7808    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 57  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 30  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 25  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 27  2  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 63  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 58  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 62  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 37  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16007391
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-12
-17
-103
-77
-24
-101
-65
-50
-94
-91
-54
-25
-69
-48
-15
-60
-23
-67
-38
-21
-73
-104
-93
-32
-44
-84
-71
-64
-89
-51
-61
-70
-22
-31
-72
-97
-66
-56
-82
-83
-26
-49
-33
-87
-85
-62
-43
-95
-45
-86
-34
-90
-46
-75
-74
-39
-92
-55
-58
-30
-19
-8
-20
-99
-16
-3
-42
-59
-88
-102
-78
-100
-47
-80
-9
-11
-63
-41
-57
-52
-28
-53
-105
-2
-96
-98
-79
-5
-76
-29
-40
-4
-13
-35
-27
-81
-36
-6
-37
-7
-10
-18
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.19
-10 -0.71
-11 -0.55
-12 0.27
-14 0.27
-15 0.27
-16 0.28
-17 0.28
-19 0.08
-2 -0.36
-21 0.31
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.41
-26 -0.33
-27 0.37
-28 0.24
-29 -0.15
-3 -0.68
-30 0.47
-31 0.57
-32 0.12
-33 -0.15
-34 -0.15
-35 0.19
-36 -0.15
-37 -0.15
-4 -0.57
-5 -0.81
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-6 -0.58
-60 0.15
-61 0.27
-62 0.15
-63 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.62
-8 0.3
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 6 10 27 cation
-3 6 9 25 cation
-3 7 9 30 cation
-5 8 10 26 27 29 rings
-6 19 20 21 22 23 24 rings
-6 32 33 34 35 36 37 rings
-6 7 9 20 21 25 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-00F440DF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.8045
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18202561791361677294
-11409948 41 18040712529313867914
-11966995 16 16515684412973896306
-12013929 112 14273736231308711730
-12120059 9 18339072825870829155
-13383668 1 18201992257650541884
-14026016 60 17821725023028506778
-14040221 8 13984650422647219850
-14664723 55 13118004396556138079
-15350500 16 18201717362199277269
-15392192 104 17275388699551733670
-16992610 120 12251904784730602576
-16993427 108 18342455920239235240
-20156587 128 18187081733838511221
-21033648 29 16414639217003207904
-21133410 58 17095529522334001690
-22002106 203 17560795559417555207
-3986486 107 15574711378899782039
-3991529 128 8934999295913175455
-437795 160 17275106111592988929
-474113 269 18260829272462727078
-5874358 3 18344144778293495822
-6081469 158 17967534597092581613
-6201320 221 18187357680623223170
-9555976 147 17841439133940341360
-9962374 69 17346597534468140021
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-701.69
-43.12
-3.76
-2.37
-49.99
-0.2
-1.46
--51.27
-1.69
--5.73
--2.16
-1.02
-0.27
--6.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1497.774
-
-> <PUBCHEM_SHAPE_VOLUME>
-390
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/16038120.sdf b/data/structure/davis_mol3d_sdf/16038120.sdf
deleted file mode 100644
index c996be326b56ab7710e14a9225f1882165d80b74..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/16038120.sdf
+++ /dev/null
@@ -1,457 +0,0 @@
-16038120
-  -OEChem-10052115113D
-
- 82 86  0     0  0  0  0  0  0999 V2000
-    7.4353    0.8702    0.0703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.8160   -3.4780   -0.4562 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0286    4.8729    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1665   -2.9485   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5976   -4.9165   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8259   -0.6599   -0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0106    1.1802   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5152   -1.6785    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1772    3.2517   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4658    1.3546   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5094    3.4681   -0.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7807   -0.5510    0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6768    0.1288    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4386   -0.7584    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3887    1.2418   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2176    0.0654    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1620    2.0593   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1387   -1.7138    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9955    0.2000   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3460   -2.5391    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2020   -0.6262   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7151    1.7012   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6653   -2.4665   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4757    3.0417    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6641    0.8798   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1852    3.5607   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6264    1.3990   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8658    2.7394   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4456    2.6631   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3547    5.1822    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0906   -2.8403   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8605   -2.7642    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9347   -1.4015    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6179   -3.2153   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8534   -3.3470   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6976    0.8227    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0123   -3.5885    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1608   -0.8631    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8658    1.5395   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7091    2.8714   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2381   -3.0501    2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3125   -1.6874    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8948    0.5948    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5652   -1.5180    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2251   -1.2812   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2250    0.8168   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2057    1.9657   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3514   -0.6054    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3541    0.4656    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9518    2.7731   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3844    2.6313    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3206   -2.4330    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3337   -1.2907    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2516    0.7637    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8318    0.9158   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5723   -3.2805    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0908   -3.0914   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0006   -1.0574   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0616    0.0469   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5469   -1.8268   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9230   -3.2213    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4800   -2.9770   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2729    3.7007    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8348   -0.1609   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4016    0.7349   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2223    4.2613   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4694    4.9050    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2721    4.6693    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5164    6.2609    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1831   -1.7505   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4694   -4.2994   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0401   -2.7636   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1787   -2.8592   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8140   -4.4393   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9083   -3.0566   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4345   -2.9323   -4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5628   -1.0123   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9293   -4.6524    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2091    0.1920    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5773   -3.6915    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5620    3.5263   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7117   -1.2690    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 39  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  2  0  0  0  0
-  2 31  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 30  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 66  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 36  2  0  0  0  0
- 11 29  2  0  0  0  0
- 11 40  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 77  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 54  1  0  0  0  0
- 19 55  1  0  0  0  0
- 20 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 21 59  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 60  1  0  0  0  0
- 23 61  1  0  0  0  0
- 23 62  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 63  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 64  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 65  1  0  0  0  0
- 30 67  1  0  0  0  0
- 30 68  1  0  0  0  0
- 30 69  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 70  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 37  2  0  0  0  0
- 33 38  2  0  0  0  0
- 34 71  1  0  0  0  0
- 34 72  1  0  0  0  0
- 34 73  1  0  0  0  0
- 35 74  1  0  0  0  0
- 35 75  1  0  0  0  0
- 35 76  1  0  0  0  0
- 36 39  1  0  0  0  0
- 37 41  1  0  0  0  0
- 37 78  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 79  1  0  0  0  0
- 39 40  2  0  0  0  0
- 40 81  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 80  1  0  0  0  0
- 42 82  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16038120
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-15
-57
-82
-42
-59
-46
-47
-96
-68
-62
-101
-63
-54
-31
-111
-107
-91
-40
-87
-23
-76
-79
-93
-72
-50
-28
-14
-48
-55
-75
-97
-41
-53
-81
-102
-25
-95
-66
-90
-64
-51
-21
-37
-61
-70
-52
-30
-106
-36
-108
-3
-17
-7
-6
-43
-77
-94
-56
-4
-49
-19
-88
-83
-109
-13
-27
-99
-110
-60
-44
-89
-103
-32
-71
-78
-112
-84
-104
-65
-39
-5
-12
-33
-38
-86
-24
-16
-69
-34
-20
-74
-85
-92
-98
-73
-100
-26
-11
-67
-9
-45
-10
-18
-8
-105
-35
-2
-22
-29
-80
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.62
-11 -0.62
-12 -0.6
-13 0.27
-16 0.37
-17 0.37
-18 0.27
-19 0.27
-2 1.2
-20 0.27
-21 0.27
-22 0.1
-23 0.27
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 0.1
-29 0.72
-3 -0.36
-30 0.28
-31 0.11
-32 -0.01
-33 0.1
-36 0.41
-37 -0.15
-38 -0.15
-39 0.18
-4 -0.65
-40 0.16
-41 -0.15
-42 -0.15
-5 -0.65
-6 -0.81
-63 0.15
-64 0.15
-65 0.15
-66 0.4
-7 -0.84
-77 0.4
-78 0.15
-79 0.15
-8 -0.81
-80 0.15
-81 0.15
-82 0.15
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 12 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 9 donor
-3 31 34 35 hydrophobe
-4 9 10 11 29 cation
-6 10 11 29 36 39 40 rings
-6 22 24 25 26 27 28 rings
-6 32 33 37 38 41 42 rings
-6 6 8 18 19 20 21 rings
-6 7 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00F4B8E800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-144.7755
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.142
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18335417912340940869
-10928967 22 17395585987407446360
-10951579 204 16443613598888611853
-117089 54 18126288541152508126
-11828532 37 18113913657703603850
-11966995 16 17895185589904032279
-12124843 1 17750807545007316062
-12728208 25 18202283590215338171
-13692114 37 18336823217392492960
-13751561 76 18410865377319249815
-13782708 43 18113333095053639253
-13989917 61 18409730664060270867
-15001296 14 18189612744152870632
-15347590 135 18200301243312105776
-15351339 4 18113331994624523473
-15484559 13 18042414702278735348
-15890870 6 18114181986618045896
-16067689 302 18262241136062274259
-17492 89 18267303128181643724
-19301679 30 18343022146904706045
-19841028 212 18334853879395494769
-20028762 73 18409730690847958992
-20587220 46 17917715712395912022
-20771845 140 18131624609100501336
-21197605 99 18409728453180222506
-24893989 43 18411699906676744143
-46194498 28 18128254494250494574
-57676310 108 17702684172413474830
-9831232 110 18268710511423133855
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-817.58
-25.59
-6.78
-1.88
-73.6
-1.88
--0.27
--20.71
-4.56
--9.19
-0.15
--3.14
--2.31
-0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1716.169
-
-> <PUBCHEM_SHAPE_VOLUME>
-464.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/16722836.sdf b/data/structure/davis_mol3d_sdf/16722836.sdf
deleted file mode 100644
index 87607a20cf161f2b92ea6c605396a14ed2bd778c..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/16722836.sdf
+++ /dev/null
@@ -1,471 +0,0 @@
-16722836
-  -OEChem-10052115113D
-
- 73 76  0     0  0  0  0  0  0999 V2000
-   -0.9684   -1.7805   -0.4135 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6985    3.1720    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1967   -2.3060    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8210   -0.3419   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4031    0.8091    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7083   -2.5435   -1.9205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8617   -1.3400    1.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7918    2.8828   -0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3100    0.7821    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0218    2.1672   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7849    0.6459    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7459   -0.4565    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1242   -0.7692    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7838   -1.4926    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7474    1.9508    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3032    2.0570    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1088   -1.8670   -3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5986   -1.5347   -3.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2784   -0.5910   -3.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8468   -2.8183   -4.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3872   -2.3433    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3479    3.1004    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5793   -1.6193    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2775   -3.5171    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6617   -2.0689    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7845    3.7561   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5365    2.3723    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3600   -3.9668    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5521   -3.2428    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4017    2.9557   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5902    3.6838   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8383    2.2999    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2585   -0.1416    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5906    0.0147    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7548    1.8960   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9176    1.2010   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6321   -1.0057    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8684    0.7197   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4566    1.3825    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8277   -0.6128    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5275   -0.5448   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8045   -1.2590    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6064   -0.7631    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6136   -1.8358    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7525   -2.3686    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7758    1.8922   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2731    2.8764    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2599    2.2013    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7677    1.1408    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1412   -3.1176   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8259   -0.7926   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1918   -2.4299   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9626   -1.1231   -4.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2351   -0.2869   -4.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7558   -0.7313   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7023    0.2714   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1539   -2.3736   -5.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3963   -3.7587   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2174   -3.0708   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6421   -0.7389   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6394   -4.0997    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4121    4.3238   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9295    1.8781    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2752   -4.8816    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3876   -3.6053    2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0167    4.1980   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4368    1.7640    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5706   -1.7315    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1612    3.6316   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9368    1.4265   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7873   -1.1019    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3493   -1.9793    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5949   -0.7357    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 22  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 68  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 33  2  0  0  0  0
-  9 35  1  0  0  0  0
- 10 35  2  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 19 55  1  0  0  0  0
- 19 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 60  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 61  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 62  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 63  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 64  1  0  0  0  0
- 29 65  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 66  1  0  0  0  0
- 32 67  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 37  1  0  0  0  0
- 36 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 37 72  1  0  0  0  0
- 37 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16722836
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-139
-5
-60
-54
-46
-112
-86
-141
-10
-92
-78
-29
-134
-3
-85
-140
-81
-126
-115
-107
-96
-24
-44
-38
-74
-57
-144
-91
-42
-87
-84
-94
-21
-6
-49
-31
-155
-39
-103
-102
-124
-99
-135
-56
-111
-146
-66
-72
-106
-98
-50
-16
-70
-100
-47
-138
-75
-63
-4
-32
-48
-154
-113
-34
-95
-53
-116
-43
-51
-25
-79
-130
-133
-64
-52
-33
-137
-15
-88
-45
-90
-123
-28
-69
-120
-119
-145
-23
-105
-152
-40
-62
-122
-67
-18
-59
-147
-73
-97
-121
-149
-143
-58
-131
-109
-2
-14
-80
-20
-82
-128
-83
-36
-68
-142
-13
-114
-65
-153
-71
-93
-118
-127
-27
-19
-151
-7
-136
-35
-30
-104
-125
-12
-22
-41
-110
-108
-76
-101
-132
-129
-148
-55
-37
-11
-117
-150
-8
-17
-61
-9
-89
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 1.45
-10 -0.62
-11 0.27
-12 0.27
-15 0.27
-16 0.28
-17 0.36
-2 -0.36
-21 -0.01
-22 0.08
-23 -0.15
-24 -0.15
-25 0.1
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.65
-30 0.1
-31 -0.15
-32 -0.15
-33 0.41
-34 -0.14
-35 0.72
-36 0.16
-37 0.14
-4 -0.65
-5 -0.81
-50 0.42
-6 -0.91
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.4
-69 0.4
-7 -0.6
-70 0.15
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 donor
-1 8 donor
-4 17 18 19 20 hydrophobe
-4 8 9 10 35 cation
-5 5 11 12 13 14 rings
-6 21 23 24 25 28 29 rings
-6 22 26 27 30 31 32 rings
-6 9 10 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00FF2B9400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.2951
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.989
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18338791200575531203
-10010297 198 18198335165965573591
-10190108 129 18261404299352449640
-10816530 23 16700890690566491952
-11578080 2 16951673693920286597
-11765517 15 10043996912697518779
-12156800 1 18049198632696278476
-12677640 9 17903083561951145699
-13165054 342 16816901391042777213
-1361 2 18260837028710051120
-14004919 189 17973687399685300994
-14279260 333 18335413514600274538
-14840074 17 18201432563408619597
-15274700 242 18115006598848464664
-15297060 5 16988847176927875279
-15320467 1 18334018302293178115
-15815584 197 18118714130376338065
-15968369 153 18341891935330603632
-19315092 285 16371836345154337579
-19319366 153 18408320003847814136
-20028762 73 18411143511200962928
-21133410 62 18040983047464522167
-469060 322 17386291987020564436
-563151 248 18060137669380546564
-581034 39 17346593054890869927
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-717.8
-13.18
-5.52
-2.85
-6.41
-1.19
-4.42
-1.63
--7.31
--1.02
--0.21
-1.76
--3.58
--2.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1507.391
-
-> <PUBCHEM_SHAPE_VOLUME>
-407.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/16725726.sdf b/data/structure/davis_mol3d_sdf/16725726.sdf
deleted file mode 100644
index 19ebc4c76e48525702e7308b0186994dc3583cf1..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/16725726.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-16725726
-  -OEChem-10052115113D
-
- 58 61  0     1  0  0  0  0  0999 V2000
-    2.5592   -0.5638   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6499    5.2865    0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4112   -4.0391    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3163   -1.5697   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1584    1.3714   -0.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9636    0.7263    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4640   -2.6595   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8706    4.1392    0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8683    4.9882   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7863    2.9133   -1.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8992   -1.0179   -0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.1952   -0.1345    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9598   -2.1212   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6352    0.3706    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6202   -0.7818    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4991   -1.6202   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2342   -0.9122   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1911    0.0008   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1445   -0.3769   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1503    1.7571   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3016    2.2532   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8212   -2.2365   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4555   -1.7368   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6139    3.1601   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8541    2.6075    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8217    3.6732   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7945   -2.1951    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3187   -3.0601    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9286   -2.5833    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7428   -3.7338   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2607   -1.9050    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9370   -0.3755   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5158    0.7245    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0366   -0.7042    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7782   -2.6991   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8917   -2.8301    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8624    0.9073    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7495    1.0891   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6166   -1.4317    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6360   -0.3815    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4378   -2.2455    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3208   -2.2323   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3870   -0.9659   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0263    3.1480   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0727    1.7673   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5115   -3.0721   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1033    3.0588    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6874    3.3099    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2291    1.7137    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1021   -4.5957   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6902   -3.0442   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7669   -4.1186   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2947   -2.2552    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9935   -1.4520    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2318   -1.1198   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6577    3.3152   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6981    1.9103   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3369   -4.3316    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 58  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 24  2  0  0  0  0
-  9 26  2  0  0  0  0
- 10 26  1  0  0  0  0
- 10 56  1  0  0  0  0
- 10 57  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 27 29  3  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16725726
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-88
-50
-35
-49
-92
-47
-65
-68
-55
-94
-67
-74
-28
-80
-23
-38
-20
-93
-17
-96
-85
-12
-44
-90
-37
-79
-73
-11
-9
-69
-78
-29
-57
-71
-30
-64
-52
-89
-42
-102
-10
-81
-77
-95
-40
-59
-14
-104
-72
-87
-100
-51
-106
-45
-105
-33
-62
-48
-97
-46
-103
-26
-4
-75
-63
-8
-25
-19
-91
-61
-21
-34
-31
-107
-36
-39
-2
-58
-13
-98
-18
-41
-101
-43
-53
-6
-32
-27
-7
-22
-60
-3
-56
-66
-76
-84
-83
-5
-16
-70
-99
-15
-24
-54
-86
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.36
-10 -0.88
-13 0.27
-15 0.27
-16 0.28
-17 0.08
-18 -0.15
-19 0.23
-2 0.24
-20 0.19
-21 0.26
-22 0.16
-23 0.38
-24 0.29
-26 0.37
-27 -0.07
-28 0.48
-29 -0.2
-3 -0.68
-4 -0.9
-43 0.36
-46 0.15
-5 0.05
-56 0.4
-57 0.4
-58 0.4
-6 -0.57
-7 -0.62
-8 -0.41
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 10 donor
-1 3 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-3 28 30 31 hydrophobe
-3 5 6 20 cation
-3 9 10 26 cation
-5 2 8 9 24 26 rings
-5 5 6 18 19 20 rings
-6 4 11 12 13 14 15 rings
-6 7 17 18 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00FF36DE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.3991
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.236
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338518659241890607
-11445158 3 16845005835644734464
-12788726 201 18261971737815999590
-12857493 111 18412258462857210509
-13140716 1 18411421726318835049
-13590594 115 18338802324978781571
-14028597 1 17749101171490398891
-14068700 675 18260831539646446342
-14725015 67 18339071683873973042
-15042514 8 18410576184507438321
-15064981 194 18269291071180565076
-15081414 286 18122627425456384331
-15198563 99 18411134727861162645
-15400415 2 17545603353411476388
-15927050 60 18049724018660649523
-16087824 20 18338518527094722173
-16992752 21 18337686303559984750
-18365409 1 18265331712470572957
-18608769 82 18412543193523905768
-19301676 85 16615633055595079398
-19319366 153 17404012631448441573
-20238998 120 18341331192984928329
-20642791 105 18408322160016543644
-2132832 1 18114751524571174028
-21639891 77 18272928298161788128
-22311459 1 18338518513165308885
-23929065 36 18410283692823231346
-24771293 8 17986392398129934250
-24771750 20 16889769367831043749
-2747138 104 18336270141173603594
-283562 15 18334011674832365322
-3103668 31 18334287648942037085
-350125 39 18340208586769284513
-4409770 3 18335702677335660693
-5969126 39 18412820304703431375
-77188 2 18266462194885616309
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.49
-15.92
-6.69
-0.87
-19.77
-8.76
-0.06
--18.12
-1.15
--11.8
--0.07
--0.12
--0.14
-1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1251.818
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/176155.sdf b/data/structure/davis_mol3d_sdf/176155.sdf
deleted file mode 100644
index fd579a089eac11af2a65b263a776604fe66dd106..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/176155.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-176155
-  -OEChem-10052115113D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-   -7.0302   -0.1790    0.2970 S   0  0  1  0  0  0  0  0  0  0  0  0
-    5.6858   -3.5841   -0.0427 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4273   -1.6153    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3207    1.1768    0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2045   -1.0406    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0351    3.8347   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0105    0.8712    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0537   -0.5006    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0110   -0.0025    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4523   -0.0448    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2488   -1.2965    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0395    1.8794   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1369   -1.1229   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1606    0.9925    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8681   -1.6581    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7905   -1.7077   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2392   -0.1264    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5304   -1.1636   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5542    0.9517    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4995    2.3431   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5766    2.3927    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0292   -2.4308    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9515   -2.4805   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5709   -2.8422   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4895    3.3126   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5631    3.3600    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3448    0.6806   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7146    2.1087    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6040   -1.9396   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6575    1.8405    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4587   -1.3455    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3198   -1.4341   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0408   -2.0113   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0926    1.7660    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1058    1.9667   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2443    2.0559    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5119   -2.7124    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3736   -2.8007   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8824    3.7070   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0145    3.7919    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8607    0.1507   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9680    1.7043   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4239    0.7041   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1 17  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 24  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 25  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-176155
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 0.24
-10 0.05
-11 0.05
-12 0.05
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.19
-25 0.16
-26 0.16
-27 0.19
-28 0.27
-29 0.15
-3 -0.5
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-5 -0.57
-6 -0.62
-7 -0.2
-8 0.17
-9 0.13
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-3 4 5 9 cation
-5 4 5 7 8 9 rings
-6 10 13 14 17 18 19 rings
-6 11 15 16 22 23 24 rings
-6 6 12 20 21 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0002B01B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.441
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266459794299720970
-10554248 39 18340755002027109653
-10721379 63 18340780303384070108
-12107183 9 18053956056549289033
-12166972 35 18200875076094501683
-12616971 3 18131063832337449407
-12730499 353 18268159832037802401
-12788726 201 17611470736145425730
-13009979 54 18059019367138995320
-13073987 5 18339929307639155225
-13383668 362 18198890577976817906
-133893 2 18264511571227275856
-13533116 47 18411982485875611953
-13540713 4 17968956308429737099
-13590594 115 18192161395095108408
-1361 4 18266740380556448135
-13878862 14 18264749057149071221
-13955234 65 18411139177452497280
-14118638 360 18197779006887658023
-14170010 4 18411979165823765488
-14461889 52 17970350536850641211
-14739800 52 17703502302456704352
-15081414 286 18334296509180357413
-15439362 3 18335984285308969708
-15664445 248 18198356074145549182
-1577012 14 18060425742566220993
-15927050 60 18196091277444431734
-16991971 28 18200046045002801246
-16993427 108 17898557693176977450
-17844677 252 18335704910665984897
-1813 80 18269280054261805606
-18222031 100 18341052891641136522
-18335252 98 18192155005038145307
-20028762 73 18201155464925352591
-20554085 129 17915171541516300520
-20612939 158 18410016537531281453
-20771845 65 18130506332412566970
-21033648 29 17167854271605304663
-21049683 271 18334303042020137332
-21267235 1 18339648850301038499
-21304303 172 17984707710282644000
-2132832 1 18201721695932640265
-21344244 78 18060126609902959768
-21781055 127 16486153729273759203
-21859007 373 17823677699992496837
-22182313 1 17749934614225889605
-23366157 5 18333453170691678420
-23559900 14 18412820283539649363
-249057 25 17775008956197593889
-249999 5 18339359768657457584
-25147074 1 18201453449518342281
-3004659 81 18341614798238939883
-3411729 13 18337104678882986384
-4073 2 18116155661413681451
-4409770 3 17251173913695924764
-5104073 3 18341059575358874963
-5219985 9 18265054622776627610
-5385378 56 18339360880969883520
-5912855 24 18055630862019910799
-59755656 215 18337114557244755868
-6086070 43 18045206164458530949
-67856867 119 18342454871955744545
-70251023 43 18336267838379575259
-8863177 126 18042141976044931323
-9841814 1 18260542291211440178
-9962374 69 18342168977896140383
-9981440 41 17978507864776878264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-531.41
-16.04
-4.23
-1.17
-32.52
-1.73
-0.1
--5.14
-1.24
--10.99
-0.21
--0.71
-0.21
--0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1165.817
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/176167.sdf b/data/structure/davis_mol3d_sdf/176167.sdf
deleted file mode 100644
index 34dd4b4e519dbebf9b3ad82a3ac07d8ea0130757..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/176167.sdf
+++ /dev/null
@@ -1,550 +0,0 @@
-176167
-  -OEChem-10052115113D
-
- 68 74  0     0  0  0  0  0  0999 V2000
-   -2.4911   -3.0071   -2.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8342    0.9137   -3.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5472   -1.6803    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7319   -0.9975   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8524   -1.1847   -3.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4490    3.3072    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2087    1.2387   -1.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0020   -1.6480    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5597   -0.2189    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7513   -2.4639   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0802   -0.2316    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2647   -2.3908   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3597   -2.2065    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1031   -1.1820   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1863   -0.9486   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4519   -1.3860   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6294   -2.0337    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4579   -0.9974   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1555   -2.8162    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7519   -2.4909    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7094    0.4618   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1383    0.1596   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2837   -3.2618    3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9090   -1.8837   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5628   -3.1027    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0783    1.3229   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0551    0.0523   -2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8517    1.6150    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6472    0.8643    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2250    2.3844   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4373    2.8639    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8679    0.9325    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1099    2.1728    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9904    3.4666    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6820    2.5041   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7407    4.5638    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6230    3.0148   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4304    1.5231    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9970    2.7708    2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2109   -2.1187    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0979    0.3221    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3065    0.3384   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5146   -2.0936   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4258   -3.5109   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3305   -0.6500    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3975    0.8167    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7521   -2.9349   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5269   -2.9051    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4411   -0.7238   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4917   -1.4333    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6655   -1.5018   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8306   -2.9498    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7557   -2.3761    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1601   -3.7399    4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4249   -3.4573    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3427   -1.5409   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0221    0.2004    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4797    2.5558   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2183   -0.0403    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8485    2.5359    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6574    4.4376    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2705    3.1201   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0130    4.6524   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4681    5.3769    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2249    4.5805    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9693    4.0386   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2145    1.0012    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4477    3.2110    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
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-  6 31  1  0  0  0  0
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- 29 57  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 38  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 37  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 39  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 67  1  0  0  0  0
- 39 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-176167
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-168
-196
-167
-38
-227
-39
-204
-134
-185
-58
-118
-98
-100
-127
-16
-214
-222
-122
-49
-150
-148
-194
-111
-77
-128
-43
-220
-162
-203
-67
-136
-202
-99
-161
-45
-10
-212
-74
-116
-84
-198
-88
-147
-138
-175
-108
-191
-140
-54
-218
-75
-50
-206
-164
-171
-57
-53
-110
-160
-158
-200
-182
-144
-132
-102
-141
-72
-187
-89
-30
-82
-37
-91
-79
-174
-60
-177
-173
-76
-46
-188
-228
-92
-86
-109
-6
-103
-146
-129
-73
-28
-193
-209
-36
-93
-95
-215
-70
-199
-40
-7
-47
-186
-125
-224
-23
-14
-22
-124
-139
-20
-59
-42
-229
-48
-27
-80
-17
-213
-41
-181
-208
-130
-159
-66
-151
-225
-226
-56
-216
-105
-165
-163
-170
-32
-197
-61
-210
-63
-149
-83
-152
-153
-176
-223
-44
-169
-33
-166
-78
-183
-69
-135
-114
-11
-51
-29
-5
-155
-123
-117
-121
-68
-64
-85
-217
-34
-21
-180
-106
-52
-31
-221
-112
-8
-71
-81
-178
-120
-119
-172
-24
-143
-219
-87
-15
-156
-90
-104
-113
-101
-142
-3
-19
-154
-25
-179
-26
-211
-145
-55
-184
-131
-12
-13
-97
-133
-62
-18
-137
-107
-201
-157
-205
-4
-9
-65
-2
-35
-115
-190
-126
-94
-189
-96
-195
-207
-192
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.57
-11 0.27
-12 0.27
-13 -0.15
-14 -0.3
-15 0.41
-16 -0.05
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.17
-22 0.06
-23 -0.15
-24 0.62
-25 -0.15
-26 -0.05
-27 0.62
-29 -0.15
-3 0.05
-30 -0.3
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.16
-36 0.26
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.81
-49 0.15
-5 -0.49
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-62 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.62
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-1 7 acceptor
-5 3 13 14 16 17 rings
-5 5 18 22 24 27 rings
-5 6 26 28 30 31 rings
-6 13 17 19 20 23 25 rings
-6 28 31 32 34 38 39 rings
-6 4 8 9 10 11 12 rings
-6 7 21 29 33 35 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0002B02700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.1414
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.235
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10816530 145 17459195234170026827
-11007060 377 17894625967816742823
-11331351 85 17827948392123674331
-11578080 2 17060072393065074247
-11828422 8 14685040333988302531
-12655364 74 18054807327488849064
-131258 43 16985441023122598837
-14150022 121 18263375844139848547
-15082195 135 18200013119814463076
-15119646 57 18272093781372729377
-15351334 14 17703525349831131582
-15513586 35 18338235960025590121
-15968369 153 18270415987096408484
-16112460 7 18339932519816387248
-16114785 44 18341623628491838603
-18393751 57 18115605750758970449
-21033648 29 17386280995898736151
-21756936 100 18265615386069469067
-21792965 68 18041269999036192820
-22956985 138 16093213896701808786
-27425 322 18121786019482053991
-3552219 110 18336829814235562447
-3610482 184 18131637759631427140
-392239 28 18043553650316640281
-4144715 1 17386288822431923282
-437795 83 18341330115396874372
-469060 322 16805332080893273883
-50677037 204 18409725167219777980
-5252454 2 16554791696447008377
-57527585 103 17970895890206954179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-765.96
-17.97
-5.18
-3.11
-46.55
-2.23
--0.94
-16.79
-0.16
--2.63
-2.61
--6.71
--1.66
--2.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1724.506
-
-> <PUBCHEM_SHAPE_VOLUME>
-405.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/176870.sdf b/data/structure/davis_mol3d_sdf/176870.sdf
deleted file mode 100644
index 064c259a00b3019a77f7b60738b130316322eb07..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/176870.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-176870
-  -OEChem-10052115113D
-
- 52 54  0     0  0  0  0  0  0999 V2000
-   -2.4158   -1.4991   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7833    0.8252   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3506   -2.6934    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5545    0.9800    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4826   -0.1680   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3264    3.2230   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4221    2.1199   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3443    0.8892   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3341    2.0714   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7430   -0.3357   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4259    0.8282   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3567   -0.3090   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7297    0.9839   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7215    2.0160   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0930   -2.6027   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7861   -0.5763   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3551    1.7494    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6683    3.1847   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3264   -3.4670    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6535    1.1760    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3592   -0.1864    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5082   -1.3722   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6545   -0.5924    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8034   -1.7783   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3766   -1.3882   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5415   -3.4491    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7846    0.4219    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2422   -0.1932    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7362    0.1422    3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1603   -1.2276   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2397    2.9441    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0802   -0.6880   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7595   -2.2443    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2889   -3.1845   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6972    1.9320    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5546    2.6884    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1945    4.1154   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6805   -3.8115   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0890   -4.3341    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4614    0.2098    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0950    1.8640    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7988    0.4223    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0742   -1.6827   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3656   -2.3979   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3873   -1.7128    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2859   -2.8122    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3566   -4.3180    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9351   -3.7699   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6198   -0.5577    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2776    1.0926    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4356    0.2945   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1742    0.4396    4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 13  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  3  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-176870
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-33
-38
-31
-11
-15
-35
-8
-30
-34
-26
-17
-40
-39
-24
-9
-21
-3
-10
-29
-13
-7
-36
-4
-22
-5
-14
-23
-18
-1
-20
-25
-28
-19
-12
-37
-16
-6
-27
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.36
-10 0.08
-11 0.08
-12 -0.15
-13 0.41
-14 -0.15
-15 0.28
-16 0.1
-17 0.28
-18 0.47
-19 0.28
-2 -0.36
-20 0.28
-21 -0.15
-22 -0.15
-23 0.07
-24 -0.15
-25 -0.15
-26 0.28
-27 0.28
-28 -0.07
-29 -0.18
-3 -0.56
-30 0.15
-31 0.15
-32 0.4
-37 0.15
-4 -0.56
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.6
-52 0.18
-6 -0.62
-7 -0.62
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 29 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-3 5 7 13 cation
-3 6 7 18 cation
-6 16 21 22 23 24 25 rings
-6 6 7 8 9 13 18 rings
-6 8 9 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0002B2E600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.0345
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.004
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18265903634409981085
-10319926 262 18341897415355152619
-1100329 8 18410580586859225941
-11135609 12 18339077193841987016
-12035758 1 18341335517911506697
-12107183 9 18410301306964043347
-13140716 1 18341053003157227613
-14866123 147 18335989735686148763
-15042514 8 18410300215899931757
-15131766 46 15624785411136496104
-15537594 2 17894632517921483410
-1813 80 17967535628270432548
-18603816 31 16588306111714570659
-20028762 73 18202569458605911511
-21033648 29 17560222700922275914
-21267235 1 18340215076997820492
-21521239 73 13695593226494534760
-21792934 111 18271802363463215817
-22122407 14 15697993046696727122
-23559900 14 18340486767717355157
-23569914 152 12110548262754726986
-3004659 81 18114474383490966340
-3178227 256 18336283258119562097
-335352 9 18411426098732582533
-3383291 50 18411139121966439187
-3882209 13 17264378412770275454
-397830 11 18130503136730142786
-50009960 94 17684628202304312418
-5104073 3 18340486784702110729
-5486654 36 18334299802929227327
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.39
-18.56
-3.67
-1.58
-0.91
-1.25
-1.1
-7.15
-9.51
-4.62
-0.05
--3.57
-0.24
-1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1186.285
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/17755052.sdf b/data/structure/davis_mol3d_sdf/17755052.sdf
deleted file mode 100644
index 45b3fe5621c2fcb464c7e808bbd92651b0f47363..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/17755052.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-17755052
-  -OEChem-10052115113D
-
- 62 67  0     0  0  0  0  0  0999 V2000
-    7.6043    1.3066   -1.1344 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5862   -2.3760    0.6428 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4852    1.2066   -2.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8521    1.0393   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5822   -5.2320   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9939   -0.5100    0.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3704    0.3634   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4787   -2.7566   -0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9295   -0.4773    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2237    1.0330    1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4546    3.3514   -1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8922    2.4993   -2.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1261   -0.6523   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3109   -0.5924    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0385    0.4319   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2467    0.4927    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0927   -1.5290    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6550   -1.1745    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7326   -1.2788    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0502   -1.4977    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0311    0.0416    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3498   -0.0075    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0484    2.9199   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5745   -2.8177   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3764   -3.9129    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5530   -4.1644   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4194   -5.2015   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4681    0.7137    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4329    1.7834    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0811    2.1774   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7485    2.4504    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0108    3.2103   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0573    1.7866   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6861    3.4847    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3399    3.8884    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5287   -1.6413   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1500   -0.5594   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7601   -1.5812    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2063   -0.4522    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5835    1.4165   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1469    0.2588   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2280    0.3727    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8454    1.4756    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3502   -2.5282    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1913   -1.5765    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5345    0.9307    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1169    3.0358    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0380    3.1023   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7220    3.6442   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5281   -2.6908   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4833   -2.0193   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4896   -3.9174    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2417   -3.8882    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4335   -4.2603   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6648   -4.2656   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5237   -5.3106   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4638   -6.0649    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2663    2.1675    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4660    1.0131   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9135    3.9857    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0685    4.6913    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1397    4.0100   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 62  1  0  0  0  0
- 12 33  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17755052
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-30
-31
-34
-36
-23
-13
-38
-14
-7
-17
-27
-29
-18
-37
-11
-33
-10
-25
-26
-32
-12
-15
-3
-22
-20
-6
-35
-9
-24
-39
-8
-16
-4
-19
-28
-5
-21
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 1.33
-10 -0.57
-11 0.3
-12 -0.71
-13 0.27
-14 0.27
-15 0.36
-16 0.36
-17 0.45
-18 -0.14
-19 0.04
-2 -0.08
-20 0.41
-21 -0.15
-22 0.26
-23 0.11
-24 0.37
-25 0.37
-26 0.28
-27 0.28
-28 0.62
-3 -0.65
-31 -0.15
-32 -0.15
-33 0.14
-34 -0.15
-35 -0.15
-4 -0.65
-46 0.15
-5 -0.56
-58 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-62 0.27
-7 -0.85
-8 -0.84
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 11 donor
-1 12 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-3 8 9 20 cation
-3 9 10 28 cation
-5 11 12 30 32 33 rings
-5 2 18 19 21 22 rings
-6 29 30 31 32 34 35 rings
-6 5 8 24 25 26 27 rings
-6 6 7 13 14 15 16 rings
-6 9 10 19 20 22 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-010EEBAC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.4665
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.356
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18272098145134414011
-10369192 42 18265627494199578233
-10554248 39 18266451006653974710
-11200772 71 18335695070189255455
-11991303 11 18337104575746073487
-12422481 6 16805609114319607716
-12788726 201 18266996484918638123
-13540713 4 17702083962911359024
-13540713 5 18188756285136248378
-13690498 29 18128818731913532166
-13757389 114 18341900675362249041
-13782708 43 17417545713200964654
-13911987 19 18266448812058068425
-14202776 33 18334018332310839635
-14294032 229 18412553115331136339
-14556957 393 18190465059148708270
-14790565 3 18055068753584024561
-15064981 194 18341613741587840905
-15198563 99 18198613518764239271
-15448158 71 17749965383682860220
-15513586 35 17824280390608706257
-15705408 1 16831776155379141079
-1577012 14 18114181944069052936
-15950262 2 16157617335928033981
-16114785 44 18260842513631221235
-16992828 155 17967807215457007293
-19427546 20 18410854403666804202
-21120745 212 18266742574687916483
-21772528 278 18271808965534149437
-23929065 36 18054761091727831154
-249057 25 17968923302339023994
-25269216 80 17489577953730530853
-255183 451 17551224503756126271
-2748736 6 18335416816823496032
-397830 11 16878523231899564336
-4258327 124 18187078447444893533
-44249763 50 18409439311249447744
-474113 269 8934703463024799257
-504843 32 18335421227997229563
-5219985 13 18194682566814954305
-563151 97 18187078477700010474
-6034566 193 18335420111078476171
-6036956 94 18409442617916011982
-6058803 2 18188750800384195490
-6673363 416 17834687367941403436
-6703917 75 18272379625185969521
-6898599 12 18411417323697638790
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-675.51
-19.64
-6.4
-2.04
-46.53
-6.36
-0.7
--19.9
-8.41
--14.82
-1.61
--0.49
--0.93
--3.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1454.72
-
-> <PUBCHEM_SHAPE_VOLUME>
-376.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/208908.sdf b/data/structure/davis_mol3d_sdf/208908.sdf
deleted file mode 100644
index a15be81005e6a27deb202243a30c6b32c71b822c..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/208908.sdf
+++ /dev/null
@@ -1,414 +0,0 @@
-208908
-  -OEChem-10052115113D
-
- 66 70  0     0  0  0  0  0  0999 V2000
-    3.3937    0.0960    2.4647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.2709    3.4855    0.1002 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8366    2.6763   -0.0204 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7942    1.5926    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5643    3.5435    1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1306    2.2061   -0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4579   -1.6025    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6026    4.5648    0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0737   -1.7001    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8561   -4.6448   -0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6386   -3.9765    0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4103    3.7716    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1885    4.4318   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7701    3.9349    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3104    2.8228    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0149   -0.6538   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4250    0.7240   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3217   -2.3134    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7158   -0.9686   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2639    2.7492   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3382    1.3862   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2225   -3.3553   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9159   -1.6766   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0385   -2.6960    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5374    4.4024   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5163   -3.0116   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3243   -1.6703    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5843   -4.8854    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0863   -0.8975    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9511   -2.4138   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1023   -1.6118    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4754   -0.8684    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3401   -2.3845   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9728   -1.1408   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3305   -0.5423   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4548    0.8158   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4688   -1.3439   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7172    1.3721   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7312   -0.7877   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8553    0.5704   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5172    2.7715   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2432    3.6402    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0229    5.4284    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3017    4.5220   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5447    3.6222    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5494    4.7022    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4673    5.4904    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0099   -0.1648    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8347    3.5733   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9796    0.9509   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9394   -1.4643   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4859    3.8794   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2879    4.4499   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5950    5.4035   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2410   -3.7936   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4400   -0.9586    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5955   -0.3176    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3792   -3.0141   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2952   -5.9262    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8134   -2.9744   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3092   -0.3916   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0403   -1.9841   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5754    1.4501   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3849   -2.4037   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6174   -1.4119   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8380    1.0038   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2 13  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 24  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 63  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 64  1  0  0  0  0
- 38 40  2  0  0  0  0
- 39 40  1  0  0  0  0
- 39 65  1  0  0  0  0
- 40 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-208908
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-84
-34
-39
-59
-26
-81
-55
-41
-56
-45
-31
-2
-51
-16
-6
-8
-47
-10
-67
-60
-76
-63
-52
-87
-29
-43
-12
-42
-9
-88
-77
-82
-5
-24
-17
-37
-80
-72
-69
-75
-50
-46
-57
-3
-86
-48
-68
-11
-90
-23
-61
-85
-21
-70
-53
-79
-27
-20
-19
-14
-38
-91
-40
-35
-13
-4
-73
-74
-66
-64
-18
-58
-36
-44
-7
-65
-30
-25
-22
-15
-89
-33
-49
-54
-71
-78
-83
-28
-32
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.18
-10 -0.62
-11 -0.62
-12 0.27
-13 0.11
-14 0.45
-15 -0.04
-16 0.05
-17 0.09
-19 -0.15
-2 1.09
-20 -0.15
-21 -0.15
-22 0.31
-23 -0.15
-24 0.41
-25 0.11
-26 -0.15
-27 0.1
-28 0.47
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.08
-32 0.18
-33 -0.15
-34 0.42
-35 -0.14
-36 -0.15
-37 -0.15
-38 0.19
-39 -0.15
-4 -0.28
-40 -0.15
-47 0.36
-48 0.15
-49 0.15
-5 -0.65
-50 0.15
-51 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.65
-60 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.36
-8 -0.9
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-3 10 11 28 cation
-3 9 11 24 cation
-5 4 15 17 20 21 rings
-6 10 11 18 22 24 28 rings
-6 16 18 19 22 23 26 rings
-6 27 29 30 31 32 33 rings
-6 35 36 37 38 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0003300C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.5014
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 16 18411140212561025956
-10454371 7 18412266103840848444
-10675989 125 18120096069952919874
-11181472 205 18113625574143192382
-11410812 94 18410295805675335458
-11476731 118 18340767135020024528
-11973864 220 18261123997736268084
-13165054 54 17532635873198970720
-13347071 3 18341049709096542524
-13383665 225 18188512224473253924
-14294032 229 18042120969470448164
-14394314 77 18266183837855598909
-14512766 119 18334573546738017550
-14747282 140 18265620884324414525
-15145343 4 18409719678557379548
-15320467 1 18267015056298540849
-15347590 135 11458689595899525079
-15361156 5 18201993322554109229
-15406563 228 18187935018316348508
-15538507 32 18410857616492791328
-15890870 6 18335698283768843885
-16728433 281 18342463612620880960
-21033650 10 18333731351234100603
-22121540 332 18201987842560856822
-23191077 185 18043246835059282720
-23559900 14 18126282175794827451
-3918712 181 18263639555263860157
-50677037 204 18337397023889465453
-5265222 85 18194121807580619433
-5776283 40 18412823565042467129
-6036956 94 17831857950581913117
-6376802 90 18410584984743454318
-6475588 51 18408319978115758812
-9961470 85 18269254907756367289
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-778.23
-22.3
-7.33
-1.22
-41.64
-3.12
-0.5
-4.09
--8.19
--11.52
-0.35
-0.7
-0.16
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1677.615
-
-> <PUBCHEM_SHAPE_VOLUME>
-435.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/216239.sdf b/data/structure/davis_mol3d_sdf/216239.sdf
deleted file mode 100644
index 82f80730c124e22175af599dbeda922a6b9b2925..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/216239.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-216239
-  -OEChem-10052115113D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-    7.7854    2.0528    1.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.6449   -0.6121   -1.8761 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2926    1.3717   -1.2854 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7282   -0.3356   -0.0110 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6181   -2.3969    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3131   -0.0372    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1711    2.2897   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9721   -0.7178   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8074   -1.4806   -0.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0459    0.8760    0.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8717    3.1925   -0.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1137   -0.0687    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4730    0.4164   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3322   -0.2336   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5769   -1.7139   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0361    0.7462    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2869   -2.1710   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3955    1.2312    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2425   -2.5451   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2374   -1.1063    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1770    1.3962    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6072   -2.7753   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6020   -1.3366    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6552   -0.6790    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7590    0.2148   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4264   -1.3058    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2683   -0.1501   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1022    0.9122   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3718   -1.4007    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1564   -0.2825    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9960    2.1637   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9045    4.4851   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3822   -0.8707   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1325    0.9249    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1068   -1.2941   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7226   -3.0206   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7807   -0.4536    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2323   -1.9556   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1011    2.0284    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1356   -3.4262   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1017   -0.8721    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5423   -0.0769   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5022   -2.3054    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9192   -0.2900    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5452    3.0188    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9286    4.7278   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6556    4.4529   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1857    5.2355   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 31  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 43  1  0  0  0  0
- 30 44  1  0  0  0  0
- 32 46  1  0  0  0  0
- 32 47  1  0  0  0  0
- 32 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-216239
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-75
-137
-62
-110
-23
-116
-66
-92
-114
-67
-144
-28
-136
-35
-99
-124
-42
-125
-106
-147
-82
-104
-126
-107
-149
-60
-87
-94
-6
-96
-135
-16
-131
-101
-83
-138
-84
-108
-127
-91
-3
-142
-122
-52
-51
-132
-129
-11
-88
-130
-100
-73
-80
-57
-140
-37
-113
-86
-145
-43
-56
-63
-64
-133
-85
-105
-93
-48
-90
-40
-55
-18
-89
-68
-53
-143
-72
-78
-121
-120
-4
-119
-29
-74
-61
-103
-150
-27
-45
-30
-128
-38
-123
-41
-71
-117
-139
-97
-77
-46
-111
-59
-109
-95
-98
-146
-7
-148
-141
-24
-65
-134
-26
-115
-14
-118
-70
-15
-39
-17
-112
-8
-102
-32
-58
-47
-22
-20
-81
-34
-54
-44
-69
-36
-33
-76
-25
-10
-21
-79
-2
-5
-9
-31
-19
-13
-50
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.18
-10 -0.62
-11 -0.73
-12 0.12
-13 -0.14
-14 -0.15
-15 0.12
-16 -0.15
-17 0.08
-18 0.18
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.69
-25 1.16
-26 0.08
-27 -0.15
-28 0.4
-29 -0.15
-3 -0.34
-30 0.16
-31 0.54
-32 0.3
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-5 -0.17
-6 -0.57
-7 -0.57
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 11 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 10 26 27 28 29 30 rings
-6 12 13 14 16 18 21 rings
-6 15 17 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00034CAF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.3947
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.796
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18333452036999875035
-10165383 225 18131357402406607675
-10369192 42 18131919256831950087
-10533779 1 18117268165698148269
-10554248 39 16271937042822844348
-10625338 131 18410849932859278080
-10625338 86 18261114092612748056
-10674148 151 18335138718334087018
-11135926 11 16917075451365157183
-11181472 205 18186523164572208092
-13111901 25 17749116603292088668
-1361 4 9799426515771144668
-13726171 33 18192153699357850169
-13782708 43 9295286161932073599
-13878862 14 16415188023623458184
-14040221 8 18260554455577232916
-14251764 18 15213016085487808106
-14294032 229 17895473605773290468
-14400156 413 17417806293262163888
-14598715 104 18343007913425090641
-14647877 103 18187364299040738749
-14849402 71 16516259564216515836
-14856354 85 17458908253473212163
-14919807 6 18340215072918787230
-14951699 99 18187641358885845563
-15145343 29 17968642831378118189
-15183329 4 17531519970873712022
-15328684 2 17313650594963295761
-15419008 91 17917135204900729280
-15444296 121 17822299015310716473
-15604295 49 18268425905842895744
-15803439 3 16916487183117135847
-16728433 281 18270691857057019400
-21353434 59 18260265213913132004
-21756936 100 18260545645913688187
-21781055 127 17822007606971475488
-21859007 373 18341612594635796524
-22149856 69 13262669289001193614
-23522609 53 17096102371522025454
-23559900 14 16772947159317714290
-23569914 2 17055221433737344529
-2838139 119 18341324565860680263
-3525247 18 17465367622304792637
-3711267 37 17530688736152306300
-4046055 4 17478598466390926863
-4073 2 18056479685318248378
-4169191 19 17989493995909532683
-437795 83 17774725264781050889
-44802255 64 18273495685159772071
-504843 32 17274818112440416959
-58083652 198 16371283454193853175
-58902169 19 14477243781789145449
-59682541 35 11674882225700079430
-6289498 60 18339913918292150640
-9962374 69 12540987364025093275
-999808 66 11386363734167062803
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.06
-29.54
-3.44
-1.54
-30.32
-2.87
-0.08
-19.9
-0.09
--9
--1.45
-0.52
-0.4
-4.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1297.187
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/24180719.sdf b/data/structure/davis_mol3d_sdf/24180719.sdf
deleted file mode 100644
index f1b43a16ed35d4f0fc9ff53548e1033806114c4d..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/24180719.sdf
+++ /dev/null
@@ -1,349 +0,0 @@
-24180719
-  -OEChem-10052115113D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    0.3959   -2.7480   -2.8136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7758   -0.3458    0.3657 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3484    0.8351    1.8898 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1568    3.3502   -1.8437 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9738   -0.6146    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8372   -0.2518   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4272    3.0362    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9908    1.0311    1.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7781   -0.9238    1.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1352   -2.7810    0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5985   -1.6132    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0559   -2.9761    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9215    1.6254    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4560    0.6759    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4347    2.0889    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2015   -0.5176   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6080    1.5079    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8423    1.9627    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0416   -1.4955    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4304    0.3957    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1922    2.3240   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0615   -4.0637    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1636    2.7874   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1498    2.9051   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3501   -0.8934   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4063   -2.2139   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2935   -3.0871   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4828   -1.6117    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6445   -1.3482    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0346   -3.2236    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1820   -2.9601   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8181    0.9811    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9090    1.0136    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2113    2.4354   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0792   -3.8640    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9435   -4.1337    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4069   -5.0349    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4713   -1.4026    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3605    3.4512   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6742   -0.1869   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3596   -4.1237   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 27  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 25  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24180719
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-49
-42
-52
-102
-78
-71
-86
-73
-59
-82
-32
-2
-107
-88
-80
-48
-67
-74
-45
-76
-81
-46
-110
-89
-39
-91
-53
-41
-16
-17
-75
-43
-60
-54
-61
-37
-62
-4
-28
-20
-111
-38
-19
-6
-35
-47
-51
-94
-77
-108
-100
-101
-104
-9
-69
-72
-70
-22
-97
-26
-98
-21
-112
-34
-23
-103
-10
-30
-29
-57
-18
-58
-83
-55
-12
-33
-84
-24
-31
-113
-5
-109
-63
-40
-3
-65
-96
-68
-95
-106
-13
-15
-27
-90
-8
-93
-11
-50
-99
-44
-7
-56
-92
-14
-36
-105
-66
-64
-85
-87
-79
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 -0.57
-11 0.11
-13 0.2
-14 -0.09
-15 0.09
-17 0.19
-18 0.57
-19 0.11
-2 1.33
-20 -0.3
-21 -0.15
-23 0.19
-24 -0.15
-25 -0.15
-26 0.18
-27 0.16
-3 -0.19
-32 0.42
-33 0.15
-34 0.15
-38 0.27
-39 0.15
-4 -0.19
-40 0.15
-41 0.15
-5 -0.65
-6 -0.65
-7 -0.57
-8 -0.76
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 22 hydrophobe
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 cation
-1 9 donor
-5 9 14 16 19 20 rings
-6 10 16 19 25 26 27 rings
-6 13 15 17 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0170F7EF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.1072
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17978517756186826235
-1100329 8 16537356146857927920
-11513181 2 17631460119035643662
-11578080 2 15792549929983734748
-11582403 64 15955184046636283184
-12156800 1 13712815258918798591
-12363563 72 18041005003200228457
-12422481 6 18195785578999404288
-12553582 1 18409176514773718975
-12633257 1 18411699885301316123
-12712778 12 16678942909294269198
-13122387 1 18267868452856509731
-13140716 1 18196650915565994211
-13402501 40 18197784293100933487
-13642711 20 17901635230575326191
-15003188 3 17984448268657122535
-17974551 9 16698369218076785129
-1813 80 18041859324014883897
-20397935 3 18192173523892634062
-20905425 154 17979368773696740823
-21421861 104 17758141541352514427
-3493558 16 9863027409244061665
-35225 105 17172886645329897631
-469060 322 17910632666915585686
-6438718 38 16260965282039072694
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-514.27
-6.62
-5.05
-1.89
-3.56
-1.37
--0.89
-2.99
-2.88
-0.13
--1.77
--0.44
-0.3
-1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.392
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/24779724.sdf b/data/structure/davis_mol3d_sdf/24779724.sdf
deleted file mode 100644
index 39801187c52966c2e877971a6014d4bff6fd7806..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/24779724.sdf
+++ /dev/null
@@ -1,457 +0,0 @@
-24779724
-  -OEChem-10052115113D
-
- 39 43  0     0  0  0  0  0  0999 V2000
-   -0.6283    1.1115    0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2757   -0.9047    0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3323   -0.0550    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1059    1.8599   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0724   -2.7418    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7782   -1.6611    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9153    0.7942   -0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5014    0.2765    0.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4849   -0.6531   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7215    0.1703   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3023   -2.2783    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0427   -0.5724    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6641   -2.1376   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5613   -2.8964   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5584    0.6245   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3872    0.8613    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7824    1.5404   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1741    0.4662    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1700    0.8211   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0639   -0.2350   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9870    0.7060    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3674    0.5109    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3701    0.5802   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6705    3.1878   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7381    0.3849   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2494    0.2397   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6436   -2.5837   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6260   -3.9764   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0164    2.2973    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7078    0.9419   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4753   -1.2299   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3998    0.7330    2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8132    0.3917    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9405    0.6975   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8686    3.9229    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2135    3.3568   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3471    3.2499    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3804    0.3478   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3115    0.0844   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 12  2  0  0  0  0
-  7 20  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24779724
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-90
-133
-175
-95
-46
-186
-142
-88
-151
-134
-184
-173
-150
-180
-114
-172
-174
-71
-63
-179
-139
-148
-57
-141
-185
-72
-189
-96
-94
-97
-163
-58
-48
-40
-124
-154
-147
-177
-77
-170
-152
-190
-178
-166
-91
-164
-149
-53
-171
-24
-56
-136
-157
-153
-125
-23
-135
-111
-183
-176
-67
-131
-169
-7
-117
-68
-155
-70
-55
-61
-8
-181
-54
-168
-110
-182
-47
-188
-144
-126
-64
-112
-62
-137
-74
-80
-187
-99
-115
-167
-146
-13
-145
-143
-132
-130
-92
-165
-39
-116
-113
-52
-51
-69
-156
-89
-84
-98
-93
-158
-26
-73
-79
-14
-123
-81
-140
-82
-161
-122
-25
-60
-59
-83
-138
-108
-78
-20
-128
-36
-109
-19
-33
-159
-30
-50
-86
-49
-85
-107
-35
-21
-87
-160
-10
-22
-162
-42
-41
-32
-43
-34
-29
-118
-120
-3
-45
-9
-75
-76
-4
-106
-2
-127
-129
-66
-44
-31
-121
-119
-5
-65
-6
-15
-100
-12
-27
-16
-101
-28
-11
-102
-103
-105
-104
-18
-37
-17
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.16
-10 -0.09
-11 0.14
-12 0.24
-13 -0.14
-14 -0.11
-16 0.1
-17 -0.3
-18 0.31
-19 -0.15
-2 0.51
-20 0.14
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.26
-25 -0.15
-26 0.16
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 0.31
-5 -0.34
-6 -0.34
-7 -0.71
-8 -0.62
-9 0.52
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 7 acceptor
-1 8 acceptor
-3 2 5 11 cation
-3 2 6 12 cation
-5 2 5 6 11 12 rings
-5 4 7 10 17 20 rings
-6 15 16 18 19 21 22 rings
-6 2 3 9 11 13 14 rings
-6 8 15 18 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-017A1BCC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.1091
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.395
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17748826345650257268
-10299344 5 17346599664460422701
-10411042 1 17906171747202278662
-10595046 47 18200876171680296945
-10835480 77 18188203200964889429
-11101153 10 18341334405330802601
-11135609 187 18413102870786490401
-11273773 42 17988933296366065248
-12107183 9 10953460713170124005
-12144603 126 17988927756997352921
-12236239 1 17846217709841547753
-12592606 108 8574709092388066545
-12730499 353 18408606942265959930
-12838862 33 18339067286028168432
-12925494 130 17910952762787874728
-13631057 29 18200306758197377295
-13673619 4 13039184814507573155
-14767858 380 18060418019022961241
-14840074 17 18130783448008184005
-14856354 85 16558746841461762133
-14931854 50 18060145336425086864
-15183329 4 16200436874872207812
-15575132 122 18059573530312203381
-15685185 35 18125438859477960396
-18335252 98 18409733984950880883
-19319366 153 18341605997614171510
-19489759 90 16008754593787072329
-20157964 124 18409166593694839622
-20511986 3 16081076070462692931
-20567600 254 18113900459706082266
-21033648 29 17313391080654930975
-21049683 118 18190440831749790866
-21049683 271 18343580781254927449
-21150785 3 18060415833243147861
-21236236 1 18339926033946193283
-21315759 40 17275107185229512546
-21521721 280 18411421708948867107
-22224240 67 18261110793998327547
-2297311 6 14908179746899074401
-23081809 10 17703228416961030923
-23522609 53 17488764297513064905
-23559900 14 18410007780415102009
-23845131 108 18260548970060275882
-2838139 119 18411983542464096184
-312425 54 13334742375012830508
-335352 9 18412550891244880710
-34797466 226 18130793330110636671
-4325135 7 18201998811406268653
-5207 217 18411136948258975099
-5265222 85 14692277508485229204
-5283384 27 18113612408765410356
-6327066 14 18337673148265184268
-8863177 126 12031487926494174653
-9961470 85 17910951675881859800
-999808 66 11527951179460142333
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-504.05
-20.24
-2.55
-1.18
-1.21
-0.86
-0.05
--11.57
--4.1
--5.72
--0.05
-2.64
--0.28
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1119.378
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/24889392.sdf b/data/structure/davis_mol3d_sdf/24889392.sdf
deleted file mode 100644
index f7ddd539cf576fee091f1c413c1b6e6fde5ebfa2..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/24889392.sdf
+++ /dev/null
@@ -1,369 +0,0 @@
-24889392
-  -OEChem-10052115113D
-
- 72 77  0     0  0  0  0  0  0999 V2000
-   -3.9018    2.2209   -0.8508 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.5102    0.3484    0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5389   -1.5619   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1840   -1.5629   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9469   -0.9372   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7908   -0.4587    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3590    0.1953   -0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1232    2.0438   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8242   -1.2773   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4917    0.6369    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2417    1.1586    0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7078   -1.1135    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5404    0.0617   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7468   -1.3840    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.7952   -0.1332    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.6310    1.0150   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3205   -0.6261    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5356   -0.6228   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8608   -0.4949    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.8389   -0.4751    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   13.0615    0.4626   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.9256   -1.9938   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6099   -0.4016   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5940    0.5681   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2391   -1.1610   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3274    1.5439   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9220    0.1933   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8964   -1.7430   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0858   -0.2296   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9782    0.5035    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3360    0.9331   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2372   -2.1180   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7258   -0.0379    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0850    0.9902   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8717   -0.1018   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6839    2.1387    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8560    1.1030    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2571   -0.0453   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0694    2.1952    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2054    0.1673    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1648   -1.4494    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1706   -1.9916    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0023   -0.7630   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8880    0.6111   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1082   -2.1009   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4027   -1.9969    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.5133   -0.6371    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.3782    0.7154    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.2078    1.9026    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.2285    1.3568   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1753    0.0284    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7906   -0.0118   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.9297   -0.5629    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5600    0.5010    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4000   -1.2451    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   14.1502    0.3658   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.7857    0.3793   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.7904    1.4710   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   14.0169   -2.0143   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5180   -2.8286    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6743   -2.1696   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6689    0.9480   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1293   -2.4832   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8331   -1.2652    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2082    1.4749    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5083   -3.1644   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4380   -1.0067   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0906    3.0005    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5693    1.5749    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7957   -0.9295   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5229    3.0959    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6048    2.0277    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 40  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 33  2  0  0  0  0
- 10 33  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 69  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 30  2  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 22 59  1  0  0  0  0
- 22 60  1  0  0  0  0
- 22 61  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 32  1  0  0  0  0
- 27 62  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 63  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 64  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 65  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 66  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 36  1  0  0  0  0
- 35 38  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 39  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24889392
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-4
-27
-24
-32
-5
-10
-15
-13
-11
-26
-17
-23
-30
-14
-3
-20
-9
-25
-29
-18
-21
-19
-22
-8
-12
-34
-6
-2
-16
-7
-33
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.16
-10 -0.49
-11 -0.55
-12 0.27
-13 0.27
-14 0.27
-15 0.28
-16 0.28
-17 0.18
-18 0.28
-19 -0.04
-2 -0.56
-23 -0.02
-24 0.1
-25 0.08
-26 0.24
-27 -0.15
-28 -0.15
-29 -0.3
-3 -0.36
-30 -0.15
-31 0.17
-32 -0.15
-33 0.35
-34 0.05
-35 -0.15
-36 -0.15
-37 0.12
-38 -0.15
-39 -0.15
-4 -0.02
-40 0.69
-5 -0.57
-6 -0.81
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.37
-7 0.33
-70 0.15
-71 0.15
-72 0.37
-8 -0.57
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-3 7 8 26 cation
-4 17 20 21 22 hydrophobe
-5 1 7 23 24 26 rings
-5 4 9 19 30 33 rings
-5 7 8 26 29 31 rings
-6 2 6 12 13 15 16 rings
-6 23 24 25 27 28 32 rings
-6 34 35 36 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017BC83000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.8924
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.414
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10580692 12 18272089370784389505
-11061554 47 11167954550014426595
-11476731 38 17458343035217506091
-12498461 61 17917706959759212223
-12664476 115 15841834448161748401
-12741549 16 17418374705390664105
-14251920 1 18410573980856483854
-14251920 17 8574711299589377571
-14344974 52 7853570206392004919
-15061470 23 14117802414394444019
-15065858 18 18340760465747742500
-15145343 6 17917988387612400568
-15219723 13 18409450294077143851
-15247644 1 17530683208461077810
-15274700 256 17632578245853351681
-15343295 29 8790888476920995424
-15510794 2 18343018875368253982
-155225 1 9151175364072176678
-16067689 302 18130790015419965862
-16728433 110 18410853292051269068
-20105231 36 17895195541659495043
-20501277 279 18202002131332001459
-20580484 106 17561363977301998843
-21057603 192 18343018845267806617
-21057603 43 16629977524882157079
-232437 2 18411697687174449782
-23569917 315 18119245319786350063
-3092352 35 15791730801946368747
-44389302 135 17775566442594509918
-4874694 18 11024110962358271317
-54039377 194 18412823595523774556
-57828716 72 11527951137111979971
-57828716 8 17561075957180817031
-59521270 166 18114174212974985165
-636775 8 17967814972146441067
-6673363 416 11674868997597187503
-67123 10 18409164412653137748
-9663363 56 14979958073188522219
-9980921 7 10447931668004137371
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-773.67
-65.82
-1.93
-1.04
-27.66
-0.28
-0.41
--24.95
-19.97
--0.21
--0.17
--1.53
--0.08
-0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1673.081
-
-> <PUBCHEM_SHAPE_VOLUME>
-431.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/25243800.sdf b/data/structure/davis_mol3d_sdf/25243800.sdf
deleted file mode 100644
index 6050172624f1db412dfab26df16b16983e77b96a..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/25243800.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-25243800
-  -OEChem-10052115113D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    6.4654    1.0381    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8216    1.1461   -0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5022    1.4411   -0.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0672   -1.0016   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3360   -0.9612   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6367   -2.9597    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2786   -2.7717    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8721    2.0364    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7032    0.3192   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6544   -0.8059   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9500   -0.2611   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6277    0.2210   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8561    3.2787   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6825    2.3948    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5458   -2.1650    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5527    1.3309   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7995    0.8673   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5797   -0.5887    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8351   -2.3273   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1050    1.4392   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7885   -1.4385    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1594    0.6065    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9915   -0.8384    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8518    1.5586   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1263    2.3683   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9256    3.8471   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9603    3.0093   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6845    3.9463   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7411    2.9273    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6797    1.4980    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4970    3.0409    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2705    2.3711   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7112   -2.9646    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2208    2.5156   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6751   -2.5141    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4425   -2.4416   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2903   -3.7742    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8901   -1.4461    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4613    2.0100    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25243800
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.53
-10 0.03
-11 0.41
-12 0.17
-15 0.41
-16 -0.15
-17 0.01
-18 0.42
-19 0.47
-2 -0.47
-20 -0.15
-21 -0.14
-22 0.08
-23 -0.15
-25 0.4
-3 -0.5
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.62
-5 -0.62
-6 -0.62
-7 -0.9
-8 0.37
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 3 donor
-1 5 acceptor
-1 7 cation
-1 7 donor
-3 2 4 11 cation
-3 4 6 19 cation
-3 8 13 14 hydrophobe
-5 2 3 9 10 11 rings
-5 5 12 16 17 18 rings
-6 17 18 20 21 22 23 rings
-6 4 6 10 11 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-67
-
-> <PUBCHEM_CONFORMER_ID>
-0181309800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.6072
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.243
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18340750595464361186
-10411042 1 17905609157398213323
-10493431 412 18340495448310471081
-10595046 47 18262518221181039764
-10616163 171 18411420648044939766
-1100329 8 17903351515880295306
-11315181 36 18187925136054794924
-11405975 8 18411135801813768394
-12107183 9 18046899377957972034
-12236239 1 17676480687886611846
-12390115 104 18270977755743679097
-12403259 226 18126841827386652545
-12403259 415 18060133293331137648
-12500047 106 18412258424228274496
-12633257 1 18263917740263641874
-13073987 5 18408037421096887618
-13140716 1 18121225273227020835
-13167823 11 18335699464352151930
-13544592 145 18198071270294494374
-13583140 156 17917984014612531596
-138480 1 16824741467178276991
-14508225 48 18195512908942890557
-14790565 3 17979641125947163257
-15042514 8 18193842772013152179
-15196674 1 18410292497865072414
-16087824 20 18410853279846628631
-17844677 252 18340211894490480608
-1813 80 16950284001337885534
-19591789 44 17259068389628680814
-20510252 161 18342459270461009801
-21033648 29 17417797470723279096
-21065198 57 18411417315360879260
-21236236 1 18412825789650448375
-21267235 1 18336271257321683630
-21279426 13 18270123405687425838
-22224240 67 18269004098935554737
-23402539 116 18341044233277017111
-23557571 272 18272658973636955628
-23558518 356 18260835924897888275
-23559900 14 18268420407582526304
-283562 15 18410289238248924835
-335352 9 18266176120109734198
-350125 39 18411140255621215457
-3545911 37 18413109442033594976
-4073 2 18259989301709301234
-4214541 1 18410573989731443468
-5104073 3 18410570678680742338
-559249 180 18337386042227639218
-6327066 14 18116706327618692325
-77779 3 18410573998574390796
-9709674 26 18341899588714573822
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.57
-11.38
-3.26
-0.75
-12.25
-0.42
--0.15
--3.92
--0.42
--4.69
--0.04
--0.55
--0.37
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-979.537
-
-> <PUBCHEM_SHAPE_VOLUME>
-230.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/3025986.sdf b/data/structure/davis_mol3d_sdf/3025986.sdf
deleted file mode 100644
index a8b9d22c1dccc6602e104928b68070215a55db49..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/3025986.sdf
+++ /dev/null
@@ -1,748 +0,0 @@
-3025986
-  -OEChem-10052115113D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-    0.6724    1.9934   -1.3652 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4352    2.8645   -0.4285 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0292    1.2332    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9225   -0.3750    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0091   -1.9358    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7723    1.3823   -0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6372   -0.4413   -0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1951    2.0015    1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0616    0.7327   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7230   -0.5223   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3185    0.5170    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7392   -1.7868   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2677   -0.7912    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9013    1.1442    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8137   -2.5042    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8843   -1.5764   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2336   -4.0121    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5108   -2.3100   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3072   -2.4047    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5215    1.7827   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9262   -1.6124   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9930    0.2187    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2974    1.5949    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7713    2.4304   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1337    2.3767    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2500    1.5637   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4782   -0.6339   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7614   -0.4606   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4882    1.3566    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1886    0.4875   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9050   -1.7778    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5945   -2.6592   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2357   -0.9413    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5185   -0.7508    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9832   -2.7871    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8263    1.3073   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4247   -4.6909    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4928   -4.2345   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1102   -4.2384    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7326   -2.4336   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2662   -3.0333   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1030   -1.3031   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5259   -3.1417    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1377   -2.5695    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8987   -1.4082    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2027   -2.4060   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3739    1.7778    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0326    1.6772    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5877    2.6033    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 20  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3025986
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-154
-350
-348
-318
-461
-220
-255
-80
-430
-248
-276
-336
-208
-50
-344
-338
-346
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-231
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-268
-9
-400
-428
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-111
-431
-366
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-15
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-246
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-93
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-298
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-449
-329
-419
-436
-101
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-332
-30
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-57
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-13
-291
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-313
-354
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-316
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-218
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-253
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-5
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-266
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-376
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-423
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-356
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-4
-132
-410
-234
-293
-443
-35
-161
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-162
-116
-219
-203
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-483
-169
-148
-319
-457
-170
-259
-308
-453
-256
-380
-475
-206
-375
-124
-444
-193
-405
-394
-477
-135
-368
-214
-381
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-296
-39
-300
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-345
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-19
-341
-45
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-152
-60
-146
-6
-117
-349
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-199
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-335
-172
-200
-413
-190
-342
-120
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-389
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-97
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-489
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-38
-257
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-29
-198
-448
-129
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-159
-158
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-378
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-67
-8
-82
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-55
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-22
-191
-390
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-182
-372
-174
-252
-317
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-417
-187
-44
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-118
-40
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-237
-183
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-312
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-281
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-81
-46
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-113
-282
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-437
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-160
-133
-51
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-61
-240
-70
-210
-54
-163
-66
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-330
-321
-386
-202
-451
-123
-421
-42
-286
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-359
-254
-361
-90
-139
-363
-207
-104
-114
-48
-412
-471
-126
-396
-108
-409
-465
-406
-261
-138
-450
-150
-263
-283
-438
-373
-147
-464
-229
-141
-127
-177
-115
-71
-105
-307
-106
-292
-68
-137
-415
-14
-249
-304
-94
-197
-426
-425
-144
-323
-95
-145
-128
-327
-109
-462
-78
-79
-433
-37
-452
-92
-306
-110
-209
-481
-484
-142
-188
-130
-205
-295
-21
-215
-134
-31
-221
-136
-179
-482
-403
-369
-64
-491
-211
-201
-228
-351
-467
-102
-232
-343
-474
-223
-86
-112
-20
-429
-156
-490
-353
-72
-402
-34
-476
-287
-454
-258
-165
-89
-322
-73
-264
-47
-62
-173
-382
-397
-260
-442
-52
-470
-305
-473
-333
-270
-325
-427
-186
-155
-216
-3
-25
-23
-164
-241
-379
-487
-243
-239
-143
-88
-99
-75
-17
-175
-63
-230
-414
-311
-26
-28
-310
-226
-76
-2
-176
-245
-242
-58
-59
-10
-185
-77
-18
-11
-33
-212
-16
-32
-236
-12
-27
-171
-166
-53
-24
-7
-74
-407
-289
-49
-84
-65
-56
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-12 0.27
-13 0.27
-14 0.57
-15 0.18
-16 -0.04
-2 -0.29
-20 0.44
-21 0.08
-22 0.3
-23 0.41
-24 0.1
-25 0.08
-3 -0.57
-35 0.36
-36 0.37
-4 -0.28
-46 0.15
-49 0.15
-5 -0.9
-6 -0.49
-7 -0.57
-8 -0.57
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-4 15 17 18 19 hydrophobe
-5 1 8 20 24 25 rings
-5 4 7 16 21 22 rings
-6 5 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-002E2C4200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.1166
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-108634 29 18335429018883404778
-11578080 2 17532357674406646061
-12467345 10 18273497905045160781
-12553582 1 18268981008330904135
-12596599 1 17916317055978892926
-12596602 18 17275108383330112361
-12788726 201 17346334690991170193
-13167823 11 18342740745274781069
-13402501 40 18334859462716030602
-13533116 47 18272367594803361297
-13583140 156 17916850396497328385
-14117953 113 17404859250736830349
-14251757 17 18040439880183038907
-14787075 74 18341611555501916148
-15110567 62 18409732875952058450
-15537594 2 18342462534372651047
-16067690 210 15985115102100645499
-17138139 8 17770487939591653772
-17492 54 17968962845939420252
-20028762 73 18343863304098046278
-20645477 70 18260267477323310384
-20764821 26 17899710238701837747
-20775530 9 18049153372152051710
-21033648 29 13398640415824897745
-21197605 99 18122629619504729866
-21421861 104 18200330822382003105
-21623969 137 18262805184551130401
-21673915 165 18341047509856885796
-235170 7 17603574240696572093
-239999 70 18342178860599330324
-338550 245 18264208186978621836
-3680242 22 18335132086081733634
-3737641 26 18268717121060959582
-4283 87 18341321266972622527
-4340502 62 18270114759834473224
-46194498 28 17676768785782385293
-463206 1 18339363097109191403
-484989 97 18190479305919368018
-59682541 52 18193245574348742117
-6433294 58 18409163277426491411
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.52
-10.96
-4.18
-1.28
-10.82
-2.03
-0.1
-1.52
--0.62
--3.82
-0.34
-0.23
-0.02
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1002.503
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/3038522.sdf b/data/structure/davis_mol3d_sdf/3038522.sdf
deleted file mode 100644
index 92b7ead948065d4a200088172d7f4e3c414c169b..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/3038522.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-3038522
-  -OEChem-10052115113D
-
- 83 87  0     0  0  0  0  0  0999 V2000
-   -6.0676    1.6601    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3571    1.3796    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0974    1.0459    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8344   -1.1541   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3925   -1.5281    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2269    0.9729   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4408    0.3767    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4631    1.4757   -2.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5067   -0.7558    1.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7898    1.8759   -2.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5380   -2.4621    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4822   -2.2370   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9268   -3.5127   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9344   -3.2803   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0043   -4.2620   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9313   -0.5026    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2752    0.7576    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0187   -0.2424   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9178    2.0609    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6848   -0.7209    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6083    1.5323    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0532    1.3228   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8091    1.2788   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1150    1.3628   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8197    0.3980    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1007    1.6733   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7628    1.5585    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4518    1.1528    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4198    1.7660   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7780    1.2517    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4881    1.7666   -3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8632   -0.8577    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6821    0.2714    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3792   -2.0865    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0255    0.7359    3.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0168    0.1716    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7138   -2.1863    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5326   -1.0572    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2457   -0.3528   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3318    0.6098   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7260   -1.2591   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1063   -2.9584    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7146   -1.9155    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0969   -1.5388   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1448   -2.7300    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3314   -4.2225    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2412   -3.0251   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3903   -2.7766   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7641   -3.8257   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5428   -4.9338   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5849   -4.8862   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8125   -0.8621    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1945   -0.2319    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0770    0.5763   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6517    1.5045    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7785   -0.0231   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3764   -1.0434   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2117    2.8492    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6584    2.5091   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9284   -1.0388    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2985   -1.5912    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1962    2.3306    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8647    1.2023    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3412    2.2365   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6940    0.5900   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6546    0.9088    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1700    2.0416   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9958   -1.6302    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2442    1.9309   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3425    1.2576    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7518   -2.9739    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5464   -0.2140    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3082    1.5606    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4613    0.6074    4.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6416    1.0598    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1101   -3.1458   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4082    0.2380   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9678    1.2580   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6756    1.2406   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1916    0.0638   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0520   -0.6795   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9249   -1.9372   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5580   -1.8885   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 30  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 68  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 31  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 56  1  0  0  0  0
- 18 57  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 58  1  0  0  0  0
- 19 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 20 61  1  0  0  0  0
- 21 62  1  0  0  0  0
- 21 63  1  0  0  0  0
- 22 64  1  0  0  0  0
- 22 65  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 66  1  0  0  0  0
- 29 67  1  0  0  0  0
- 31 69  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 70  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 71  1  0  0  0  0
- 35 72  1  0  0  0  0
- 35 73  1  0  0  0  0
- 35 74  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 75  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 76  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 77  1  0  0  0  0
- 40 78  1  0  0  0  0
- 40 79  1  0  0  0  0
- 40 80  1  0  0  0  0
- 41 81  1  0  0  0  0
- 41 82  1  0  0  0  0
- 41 83  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3038522
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-12
-19
-21
-23
-9
-22
-13
-14
-5
-17
-18
-7
-24
-1
-16
-4
-11
-6
-3
-20
-2
-10
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 -0.62
-11 0.27
-12 0.27
-16 0.27
-18 0.37
-19 0.37
-2 -0.57
-20 0.3
-21 0.3
-22 0.28
-23 0.41
-25 0.69
-26 0.31
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.08
-31 0.47
-32 0.12
-33 -0.15
-34 -0.15
-35 0.28
-36 -0.15
-37 -0.15
-38 0.08
-39 0.28
-4 -0.36
-5 -0.81
-6 -0.84
-66 0.15
-67 0.15
-68 0.37
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-75 0.15
-76 0.15
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 9 donor
-3 39 40 41 hydrophobe
-3 6 8 23 cation
-3 8 10 31 cation
-6 24 26 27 28 29 30 rings
-6 32 33 34 36 37 38 rings
-6 5 11 12 13 14 15 rings
-6 6 7 18 19 20 21 rings
-6 8 10 23 24 26 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-002E5D3A00000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-142.2452
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.228
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10372059 70 9511471008583027678
-11135609 99 18343299306119304911
-11456790 92 13183016349726295202
-11621639 183 17058945355773386889
-12013929 2 17988918926307748353
-13347071 3 18337948017345635643
-13383668 251 18262785389195316224
-13947947 19 16950574289028532339
-14415361 349 17894911819281116011
-14856354 85 18343584014689820892
-15183329 4 17131538450633572688
-15776043 110 16845289402571237674
-16989713 51 18113887261566948815
-16993089 31 18272370845650610174
-17324776 126 17268326738136391271
-17686467 74 17168150043816642908
-19611394 137 17774718762342255561
-20105231 36 17918273139327118390
-21223535 225 9295290547621346875
-21781055 127 13326581808359272008
-21867018 265 18333732433386088195
-23389318 12 16805319998717227394
-397638 5 8502653710585064590
-4339292 15 17967802848028816938
-45377200 153 18410573998369553026
-4625314 4 18335695053563579485
-4756326 101 11963392964510976526
-5028188 123 18407759235796093836
-5381727 24 13254503267914002157
-6058803 2 15144023744889776424
-9962374 69 17967252018552180700
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-790.4
-37.22
-3.36
-2.51
-73.08
-3.66
-0.68
-26.49
-9.26
--8.88
-1.08
-0.05
--1.36
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1674.492
-
-> <PUBCHEM_SHAPE_VOLUME>
-439.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/3038525.sdf b/data/structure/davis_mol3d_sdf/3038525.sdf
deleted file mode 100644
index 99f1b01762101c07074bc717428136f2b2076506..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/3038525.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-3038525
-  -OEChem-10052115113D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -2.3545   -1.4038    2.4722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1999    1.0711   -2.0549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9020   -0.3104   -2.3946 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8372   -2.0934    0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5706   -0.2178    2.2409 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3966    2.2437    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0195    1.3114   -0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2362    1.1082   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2511    2.8268    1.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0453    0.4026   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2156    0.6753    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3591   -0.2321    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8135   -0.8173   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3417    1.9786    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3550   -1.0512   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3722    0.0046   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1826    2.4687    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5005   -1.2136    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3146   -0.1220   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5924   -2.0812    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4064   -0.9898   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5453   -1.9692    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0030   -0.2889   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8310   -1.1931    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0446    0.6396   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6980   -1.1692    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9115    0.6634    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7382   -0.2409    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5956   -1.5634   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5477   -1.9507   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6965    3.1347    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7166   -2.8503    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1584   -0.9171   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3955   -2.6447    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1958    1.3531   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5631   -1.8730    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7214    1.3860    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 36  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3038525
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-11
-1
-12
-5
-3
-4
-9
-10
-6
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.1
-11 -0.01
-12 0.03
-13 -0.15
-14 0.77
-15 -0.14
-16 0.58
-17 0.44
-18 0.18
-19 0.18
-2 -0.18
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.1
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-29 0.15
-3 -0.24
-30 0.15
-31 0.06
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.19
-5 -0.19
-6 -0.57
-7 -0.11
-8 -0.49
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 6 acceptor
-1 8 acceptor
-1 9 donor
-6 12 18 19 20 21 22 rings
-6 23 24 25 26 27 28 rings
-6 7 8 10 13 15 16 rings
-6 7 9 10 11 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-002E5D3D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.3163
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.554
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 16415485986953010190
-10319926 262 18058169424035782462
-10369192 42 15051726543292916800
-10670039 82 18200327545923213572
-10906281 52 18057895649867017661
-11135609 201 15338536324847099130
-11595378 159 18201717319497628190
-11796584 16 17749110019365581923
-12403259 415 16845581876858947100
-12596602 18 18260827107814962608
-12643181 29 12612749117190799728
-12892183 10 18271525295718393830
-13583140 156 17968950815018651404
-14028597 1 18261402101078228889
-14251751 18 17822292443673494243
-14840074 17 17561364014981031701
-14848178 5 17676491661412242818
-15052358 14 12035440628009522266
-15183329 4 15213292036740865423
-15788980 27 15864076472447099478
-17349148 13 18187658989151621839
-17857418 61 17603586352367235294
-17980427 23 18341621390771692341
-20511986 3 17603854629046608330
-21033648 29 17275106085459116858
-21304303 282 17973432210193128901
-21307412 95 13768206052318376848
-21756936 100 12319443390637250780
-21987440 362 14856915918817921791
-22440779 20 11237421801546349868
-23559900 14 17677609942453089317
-23569914 2 13971130681185212178
-23572383 38 18113617863437556386
-2747138 104 17917438677908722926
-3009799 131 18343010074384445125
-32027 91 13623525754274275808
-339767 52 18259700116459237370
-3459 83 13190602928671523656
-376196 1 16836862539256145969
-392239 28 18340208587096559898
-4015057 19 15791739645189242156
-404807 14 16666809914308254690
-439807 62 17314520425400599331
-44062 13 11169924887102916856
-469060 322 17917723408881821403
-5104073 3 17774449252669976002
-53917941 68 18194683666728041437
-57527295 17 18268126727358287263
-613672 6 18270975625761920207
-633830 44 13110960899398832748
-6442390 28 16917349238661391422
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-548.46
-14.2
-2.32
-2.14
-12.36
-0.18
--0.14
-5.81
--1.43
--1.95
--1.04
-0.13
--0.5
--0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1187.716
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/3062316.sdf b/data/structure/davis_mol3d_sdf/3062316.sdf
deleted file mode 100644
index 94cb2ac7497bc6d7fae74c7a92af691db62c5941..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/3062316.sdf
+++ /dev/null
@@ -1,526 +0,0 @@
-3062316
-  -OEChem-10052115113D
-
- 59 62  0     0  0  0  0  0  0999 V2000
-    6.7400   -0.1413   -2.7242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.9410   -1.5807    0.2677 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4327   -1.4393    0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8907   -2.1261    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9370   -0.7641   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2361    0.1302   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7481    2.0068   -0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3702    1.6695    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5039   -0.5325    0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3474    0.9312    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5775    0.0920    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8236   -1.6475   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5427    0.0955    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5937   -0.8381   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3376    0.9635    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1218   -1.5484   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9412    0.6591   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3022   -0.6364    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8648   -0.2159    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6044    0.3451    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4710    2.4311   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2524    3.9011   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8349   -0.2729    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2312   -0.4560    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9875   -0.0402   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7240    0.8248    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7118   -0.0527    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5808   -0.9105    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6164   -0.1538   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0997   -0.1821    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0499    0.0689    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0043   -0.2832   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7460   -0.2973   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1141   -2.2874   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5601   -2.3083    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3062   -0.5062    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3289    0.8019    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7949   -0.3020   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7743   -1.5382   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6187    1.6974   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0255    1.5178    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9353   -2.2091    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3963   -2.2068   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1566    0.0177    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5548   -0.0189   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0145   -1.2856    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2131   -1.9614    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7782   -1.5056    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9527    4.4440    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4090    4.2142   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2353    4.1760    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2996    1.7376    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2739    1.0598   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6932   -0.1958    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7807    0.1281    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4144   -0.8018    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4418    0.9786    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5237   -0.3741   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8267   -0.3983   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 47  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 20  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 23  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 53  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 46  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 33  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3062316
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-151
-180
-145
-163
-50
-72
-57
-56
-79
-185
-87
-97
-113
-62
-101
-43
-128
-210
-111
-162
-58
-179
-78
-108
-167
-143
-212
-156
-28
-91
-165
-223
-118
-89
-181
-37
-42
-166
-202
-94
-136
-22
-224
-209
-75
-198
-226
-30
-141
-170
-52
-84
-119
-207
-49
-139
-153
-73
-196
-211
-188
-183
-124
-147
-60
-133
-225
-137
-46
-131
-135
-171
-150
-125
-206
-120
-189
-184
-85
-98
-92
-123
-216
-193
-66
-59
-53
-154
-44
-70
-115
-194
-149
-221
-220
-213
-144
-215
-24
-191
-96
-41
-159
-172
-40
-116
-86
-32
-69
-208
-47
-138
-122
-51
-186
-218
-71
-201
-21
-217
-80
-54
-177
-63
-192
-106
-110
-178
-129
-214
-112
-219
-39
-204
-48
-197
-142
-45
-38
-203
-34
-82
-68
-173
-195
-199
-76
-176
-146
-14
-26
-83
-168
-105
-148
-88
-104
-205
-155
-152
-16
-130
-77
-95
-64
-107
-33
-23
-200
-99
-102
-158
-169
-174
-175
-65
-190
-126
-18
-100
-19
-29
-114
-134
-93
-160
-127
-140
-8
-6
-222
-164
-67
-61
-81
-31
-20
-109
-182
-187
-11
-55
-12
-103
-90
-132
-121
-9
-10
-5
-36
-13
-27
-17
-157
-74
-15
-25
-2
-161
-117
-3
-35
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-10 -0.57
-11 -0.55
-12 0.27
-13 0.27
-14 0.37
-15 0.37
-16 0.27
-17 0.41
-18 0.28
-19 -0.15
-2 -0.08
-20 0.41
-21 0.48
-22 0.14
-23 0.46
-24 -0.05
-25 0.12
-26 0.08
-27 -0.14
-28 0.71
-29 0.18
-3 -0.68
-30 -0.15
-31 0.14
-32 -0.15
-33 -0.15
-4 -0.57
-46 0.15
-47 0.4
-48 0.4
-5 -0.81
-52 0.15
-53 0.37
-54 0.15
-58 0.15
-59 0.15
-6 -0.84
-7 -0.62
-8 -0.62
-9 -0.58
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 9 donor
-3 6 7 17 cation
-3 7 8 21 cation
-3 9 10 23 cation
-5 2 10 23 24 26 rings
-6 25 27 29 30 32 33 rings
-6 5 6 12 13 14 15 rings
-6 7 8 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-002EBA2C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.0313
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18410012139759148417
-10162869 55 17095524003105301100
-11315181 36 16877950429433382233
-12082328 90 16773519876047514232
-12089408 11 17967251967059999888
-14118638 360 18335701586108090442
-14251764 18 17967250880401391672
-14251764 46 17167861972207658139
-14344974 52 13551478094579774719
-15061470 23 16225760818620711903
-15131766 46 15432033386472966702
-15183329 4 18187368710505089764
-15328684 2 17751064839640053544
-15347591 1 18121497951656885430
-15419008 47 17917703587998940424
-15461852 350 18333732399226478780
-15510794 2 16774080682991668167
-16120349 18 16008750221705537478
-16992752 21 18410295796700844109
-18335252 98 18343019973614174878
-18608769 82 18343578555622642946
-19315958 150 15841559574011688687
-20105231 36 17847065471450060110
-21130935 74 18198059179465963162
-21150785 3 17821447958597723142
-21267235 1 18412263948210331909
-21403212 168 10375875169472941877
-22164985 6 17749104534402090895
-232437 2 18411138038927662163
-23729398 52 18118129302055988709
-3044373 193 17704355494559681636
-3092352 35 18113616769460261562
-335507 130 18413388743629844549
-34797466 226 17561361786752880120
-3552219 110 17846223275982787201
-4017518 198 17346595280169785415
-54039377 194 18334858347042632391
-67123 10 18410856568229737163
-9663363 56 18410008841772650879
-9962374 69 18334853970011826637
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-638.24
-38.82
-2.05
-1.36
-21.85
-1.97
-0.25
--15.85
--1.28
-3.78
-0.21
--4.03
--0.12
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1338.023
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/3081361.sdf b/data/structure/davis_mol3d_sdf/3081361.sdf
deleted file mode 100644
index f70c47b881232fec4d5c1de7e9a3891ab6fb589e..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/3081361.sdf
+++ /dev/null
@@ -1,445 +0,0 @@
-3081361
-  -OEChem-10052115113D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-   -9.0315    1.2192    0.4490 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4554    2.2244   -1.8406 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0566   -0.6845    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5908    1.6713    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4356    1.1999   -0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7937   -3.1978   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0891    0.2364   -0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8949   -2.1017   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3031   -0.4618    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1325    1.0415    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3660   -1.0232   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4757    1.7717    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6683   -0.2249   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9764   -1.1981    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6964    1.9407   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7280   -0.7084    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0060    0.4714    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1243   -1.9331    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2203   -2.0105    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9494   -0.8122   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3393    0.4233    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2896   -0.9300   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0996   -3.1790   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5544    2.1247    2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4589    0.4646   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1224    1.4697   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1691   -0.3137    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4835    1.6943   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5301   -0.0892    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1874    0.9149    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6469   -0.5934    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4624    1.4774    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6697    1.2141   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9954   -1.0016   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5671   -2.0734   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3008    2.8280   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8694    1.7297    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1206   -0.3659    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3688   -0.6337   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1168   -2.2687    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6019   -1.0753   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3958    1.5470   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1773    1.8920    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5311    2.9943   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7055   -2.8507    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8915    1.3586    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6302    0.9924   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5557   -4.1384   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0730    1.4191    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5199    2.2576    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0655    3.0899    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6780   -1.0929    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9802    2.4806   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0635   -0.7033    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 46  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3081361
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-93
-107
-57
-133
-56
-17
-97
-90
-53
-103
-145
-110
-22
-68
-142
-8
-47
-96
-52
-141
-78
-125
-95
-75
-99
-69
-48
-104
-91
-55
-15
-124
-82
-111
-20
-150
-21
-64
-58
-101
-45
-113
-122
-121
-105
-102
-43
-83
-128
-138
-132
-34
-42
-143
-37
-12
-118
-13
-117
-73
-14
-147
-85
-108
-135
-148
-134
-137
-149
-67
-30
-54
-106
-10
-7
-131
-129
-100
-77
-76
-41
-6
-109
-126
-24
-114
-40
-112
-27
-87
-130
-51
-71
-60
-79
-139
-32
-29
-28
-16
-44
-9
-31
-65
-92
-152
-33
-19
-18
-115
-50
-72
-5
-11
-140
-26
-4
-81
-84
-49
-74
-36
-80
-116
-88
-86
-120
-23
-3
-119
-63
-1
-38
-127
-39
-46
-89
-66
-35
-151
-144
-59
-98
-61
-146
-25
-70
-94
-62
-123
-136
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.11
-12 0.27
-13 0.27
-14 0.28
-15 0.27
-16 0.08
-17 0.08
-18 -0.15
-19 0.31
-2 -0.19
-21 -0.15
-22 0.41
-23 0.47
-24 0.28
-25 0.1
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.11
-4 -0.36
-45 0.15
-46 0.15
-47 0.4
-48 0.15
-5 -0.81
-52 0.15
-53 0.15
-54 0.15
-6 -0.62
-7 -0.6
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-3 6 8 23 cation
-3 7 8 22 cation
-6 16 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 5 9 10 11 12 13 rings
-6 6 8 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-002F049100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.7438
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.998
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040154007217851955
-10066227 112 18411417315102442388
-10165383 225 18411983555575799389
-10369192 42 18335138670403761703
-106641 1 17312828178204469889
-10816530 90 18340760529624087592
-10906281 52 17988656172238503066
-11607047 141 16083042976205188641
-11796584 16 13829834829832085509
-11828422 8 15263932377057143049
-12788726 201 17916865708107525418
-13540713 4 17700964702950368994
-13627175 23 18130799945157137145
-13690498 29 18128249197685881142
-13914758 101 13830140472384431715
-14790565 3 18340487742485046808
-14849402 71 18342177756993773585
-14933364 13 18260830388489533548
-15064986 266 18115315595975912586
-15183329 4 17989488511230618144
-15188451 53 10663822975357468494
-15444296 7 18040722493205069372
-15461852 350 17988638623888212503
-1577012 14 18334851749756827934
-15840311 113 18040439880172469884
-15849732 13 18186805776781634445
-16126227 98 18409449197968185941
-16994733 274 17167860846847527828
-18608769 82 18409450310860984035
-19611394 137 17677348228863683057
-20505436 4 18187359939575788586
-21033648 29 18339067293747100393
-21279426 13 18130221670601972376
-21424621 283 17821728338827265322
-21756936 100 17894629292216466755
-21781055 127 17703230594789584034
-22224240 67 13479138994751467488
-23559900 14 17917141823302803608
-23576562 1 18267298910344177749
-249057 3 18343022211914387988
-3178227 256 18411422787339080091
-335352 9 18273494585309714999
-350125 39 18410853261743300801
-4073 2 17822015332468193394
-4408954 64 16230581258065559619
-474113 269 12607136062806768836
-5265222 85 18410012182265859126
-5758199 1 17095526184062516659
-58260988 393 15864344706076605884
-6081469 158 13758359951429979368
-6086070 43 17489585722471333267
-6328613 192 18412546522060406032
-9689198 14 18113622274405151938
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.39
-25.15
-2.76
-1.16
-5.4
-1.37
--0.18
--16.94
-5.18
--0.05
-0.26
--0.13
--0.65
-0.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1245.613
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/42642645.sdf b/data/structure/davis_mol3d_sdf/42642645.sdf
deleted file mode 100644
index 4ca0cd9e9c1d10f3d9b0ebd02502397ad13181c5..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/42642645.sdf
+++ /dev/null
@@ -1,508 +0,0 @@
-42642645
-  -OEChem-10052115113D
-
- 80 85  0     0  0  0  0  0  0999 V2000
-    0.1927    0.6723   -0.6877 F   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1315   -5.0555    1.3316 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6239    0.9931   -2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4400    1.1034    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.6179   -2.9771    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3519    1.1461    1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8407    0.0892   -1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0092   -1.7167   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8485    1.5001    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4651   -0.7572   -0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4664   -1.2583   -0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1601    3.7298    0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7681    1.4723   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2563    2.8682   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2460    1.8632   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2921    1.2933   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6553    0.5878   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5453    1.4120    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1457   -1.8546   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4977    1.0799   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2900    1.6556    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8291   -3.1562   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1329   -1.6343    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1949    0.9912    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9874    1.5670    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4997   -4.2376   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8034   -2.7156    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2625   -2.4185    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8386   -0.7527   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4930   -0.2083   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9398    1.2348    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2966   -3.4952   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.8360   -1.8686   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4868   -4.0172    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1296   -0.5741   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0877    0.4926   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2896    1.9763    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4287    1.4755    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7116    0.5295   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3505    2.4005    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7996   -0.3758    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4819    1.9024   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6595    0.0945    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0906    3.3457    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0479    4.1723    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0222   -2.5749    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2240    3.1834   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5303    3.6725   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5330    2.0202   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2033    1.4873   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5556    1.7502    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7629   -1.0030   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6170    0.8777   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0967    1.9154    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0619   -3.3417   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4322   -0.6568    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7942    1.7578    3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3607   -2.1218    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2713   -2.8609    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0171    0.0740   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0002   -0.3797    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8063    0.7314   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4248   -0.0096    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2538   -5.2511   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5724   -2.5459    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1755   -3.8869   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1846   -4.3349    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.8570   -1.5101   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.7679   -2.2047   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7585   -1.5257   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1982   -0.7106   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0102    0.6258    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3811    1.4480   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1980    2.6040   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9190   -0.5725    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2283    3.7705    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9475    5.2515    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3502   -3.6045    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9544   -2.4469    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0524   -2.4611   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 16  2  0  0  0  0
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- 11 30  1  0  0  0  0
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- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  1  0  0  0  0
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- 18 21  1  0  0  0  0
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- 46 78  1  0  0  0  0
- 46 79  1  0  0  0  0
- 46 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-42642645
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-21
-149
-144
-141
-147
-46
-55
-134
-160
-156
-168
-61
-121
-146
-87
-150
-137
-161
-118
-114
-47
-138
-37
-8
-132
-90
-38
-136
-107
-93
-104
-145
-164
-142
-115
-170
-151
-91
-42
-98
-79
-135
-3
-57
-101
-163
-89
-39
-17
-1
-112
-165
-148
-116
-82
-96
-139
-110
-54
-129
-80
-126
-154
-111
-81
-51
-29
-65
-95
-69
-24
-133
-120
-167
-76
-70
-84
-124
-131
-140
-72
-6
-58
-102
-10
-86
-125
-20
-35
-113
-71
-50
-59
-158
-45
-85
-43
-162
-143
-108
-62
-48
-152
-92
-16
-63
-30
-153
-99
-83
-166
-97
-60
-66
-122
-22
-49
-13
-103
-74
-32
-119
-68
-34
-14
-23
-94
-25
-100
-109
-44
-106
-88
-64
-155
-123
-31
-78
-105
-18
-73
-5
-157
-67
-9
-52
-77
-75
-28
-117
-127
-40
-159
-41
-169
-53
-7
-130
-15
-128
-19
-11
-2
-12
-26
-33
-36
-27
-4
-56
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.19
-10 -0.55
-11 -0.81
-12 -0.62
-14 -0.2
-15 -0.2
-16 0.63
-17 0.63
-18 0.12
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.27
-29 0.27
-3 -0.57
-30 0.27
-31 0.08
-32 0.28
-33 0.28
-34 0.19
-36 0.28
-37 0.08
-39 0.08
-4 -0.57
-40 0.31
-41 0.08
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.16
-46 0.28
-47 0.1
-48 0.1
-49 0.1
-5 -0.56
-50 0.1
-51 0.37
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.17
-64 0.15
-65 0.15
-7 -0.36
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.36
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 11 cation
-1 12 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-6 12 37 38 40 44 45 rings
-6 18 20 21 24 25 31 rings
-6 19 22 23 26 27 34 rings
-6 38 39 40 41 42 43 rings
-6 5 11 28 29 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-028AACD500000015
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.0233
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.163
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10168742 298 18335139808659843375
-10209105 3 18413670227861706059
-13782708 43 17917716795149721944
-19315958 150 17130421496938269825
-20105231 36 18342737464810940263
-2026 5 18200590294420584950
-20737093 207 18189324685798462914
-21895431 317 18337105645504562930
-23569917 315 18129386995633244118
-3525247 94 18334574616680388727
-5109719 28 13613939082885705882
-6081469 158 18131353038071111637
-6204607 403 10951175963122569722
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-876.97
-47.93
-5.28
-1.74
-77.55
-3.94
--0.17
-64.95
--12.04
--7.76
-1.54
--3.63
--1.18
--5.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1909.225
-
-> <PUBCHEM_SHAPE_VOLUME>
-478
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/44259.sdf b/data/structure/davis_mol3d_sdf/44259.sdf
deleted file mode 100644
index 01866a7782bd2de93994dcb01953a3a656d357e7..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/44259.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-44259
-  -OEChem-10052115113D
-
- 61 68  0     1  0  0  0  0  0999 V2000
-    1.0062   -1.8861    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8309   -1.5858   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5061    2.5010   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6026    0.0691    0.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9290   -1.5419    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3058   -1.8286   -1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7953    4.0928   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0824   -1.2137    1.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.7349   -2.1610    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.0507   -2.5145    0.9512 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7605   -2.7709   -0.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6047   -3.3962   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3307    0.5719    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8740   -0.1904    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1351    1.9766    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0915    0.5595    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3817    1.2164    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0539   -1.0045    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2895   -1.8040    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5405    2.3465    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0448    2.6868   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2052    1.9314   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0018   -0.5916    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3534    4.1195   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7832    1.3913    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3349    2.8214   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1452    3.6067   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9608   -3.0445    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4035   -0.6918   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4400   -2.4902   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5278   -2.5558   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3387    2.6486    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5302    3.7487   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3406   -3.0893    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0555   -1.9274   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1308   -3.0065    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4831   -3.1853    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2594   -3.5980   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1945   -3.7882   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0222   -4.2885    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6651   -0.2560    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1641   -1.9330    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0586   -0.7058    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1149   -1.4391   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0796    4.7768    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9221    4.4609   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4659    0.5629    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5270    4.4820   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4186   -3.9686    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3569    4.9164   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0039    0.1902   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3115   -1.8294   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5655   -2.6637   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8630   -3.4285   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6803   -3.4912   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5151   -2.1423   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0346   -2.7380   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4195    2.7586   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9715    4.7215   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8566   -4.0450    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1304   -1.9734   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 27  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 47  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44259
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.54
-11 0.27
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-17 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-22 0.09
-24 0.44
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.27
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.04
-44 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.37
-51 0.15
-58 0.15
-59 0.15
-6 -0.9
-60 0.15
-61 0.15
-7 -0.73
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-5 4 13 15 17 20 rings
-5 5 14 16 19 23 rings
-5 7 21 22 24 26 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 22 rings
-6 17 20 25 27 32 33 rings
-6 19 23 28 29 34 35 rings
-7 1 4 5 8 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0000ACE300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.9392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.321
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18192977430048242449
-10675989 125 18116975734058352527
-10967382 1 17975693110535527313
-1100329 8 18192425269095107121
-11513181 2 18272651293897898934
-11578080 2 14542896738229100985
-12107698 1 18410007736901088530
-12553582 1 17905037054636895016
-12788726 201 17973444592372846576
-13140716 1 18336812109467875048
-1361 2 17764589120123130663
-140371 6 17912647908557978048
-14223421 5 18410011048273037305
-14790565 3 17976263761692916401
-15081414 286 18193002732312493419
-15274700 242 17472959075968393800
-15324884 4 17915726605703796962
-19319366 153 17246380481127501952
-19591789 44 17543631284974924425
-20028762 73 17189823874901015719
-20600515 1 17833806301858727658
-20642791 35 18335984190719319587
-20764821 26 18337393738355151821
-20775438 99 17981576326899534559
-20905425 154 18410858784438123660
-23558518 356 18260551112768570489
-23559900 14 18341608157977173528
-3178227 256 17833848079623619217
-3298306 158 18196941195531499868
-34934 24 17760644063876091504
-350125 39 18336261322993730600
-4280585 95 18195246608017376078
-59755656 215 18264775544127527980
-6823239 73 18342458084960553610
-70251023 43 18410022030499619523
-9709674 26 18411134719060191657
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.75
-8.17
-6.03
-1.39
-3.1
-3.5
-0.46
--0.18
-0.1
--0.24
-1.53
--0.97
--1.53
-1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1573.044
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/447077.sdf b/data/structure/davis_mol3d_sdf/447077.sdf
deleted file mode 100644
index 151040178597d94733f69febfdb52d5365ce3055..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/447077.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-447077
-  -OEChem-10052115113D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -4.2055   -1.0349    2.5111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9008    1.1918   -2.4863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.1579    2.9678    0.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3363    2.0656    0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4306    0.8292    0.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4970   -0.5255    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3679   -1.8534   -0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2397   -2.7175   -0.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6861   -0.0623    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1498   -0.3758    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6964   -1.3695   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8107    1.0417    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1374   -1.1919   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1527    0.0879    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4855    1.8566    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0935   -2.5242   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9654   -1.6919   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9218   -0.3318    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7875    0.6506   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4249   -1.0186   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3094   -0.1907    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1751    0.7915   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9359    0.3710   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2873    0.3695   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6152   -1.5762    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3353    1.1964    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6631   -0.7496    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5232    0.6367    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8672    3.1576   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7487   -2.0012   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1380    2.1759    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0842    1.4491    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0571    2.7309    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6780   -3.3542   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6488   -2.7978   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9179   -0.5127    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6801    1.2271   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0163    0.4810   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3849    0.8239   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7370   -2.6550    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5879   -1.1853    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3511    1.2648    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6622    2.6759   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8597    4.2226   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9014    2.7350   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-447077
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-20
-17
-9
-13
-16
-7
-3
-22
-14
-6
-10
-21
-4
-23
-2
-12
-18
-19
-5
-8
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 0.43
-11 0.03
-12 0.62
-13 -0.18
-14 0.03
-15 0.3
-16 0.16
-17 0.72
-18 0.18
-19 0.18
-2 -0.18
-20 0.1
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.1
-27 -0.15
-28 -0.15
-29 0.23
-3 -0.33
-30 0.15
-34 0.15
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.48
-6 -0.62
-7 -0.6
-8 -0.62
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 29 hydrophobe
-1 4 acceptor
-1 7 donor
-4 6 7 8 17 cation
-6 14 18 19 21 22 23 rings
-6 20 24 25 26 27 28 rings
-6 5 9 10 11 12 13 rings
-6 6 8 10 11 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0006D26500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.2681
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186521020771844474
-10319926 262 17022905665909568439
-10835480 77 18264765472571942501
-10906281 52 17988938768465324679
-12098696 120 18262807384714356156
-12422481 6 17895191142594866300
-12838862 33 18200576082753565272
-13583140 156 17894627016005028114
-13617811 41 18272359901931931025
-14117953 113 18413389835364285020
-14767858 380 17989193854825242061
-14790565 3 18202292389427129552
-14840074 17 17775281656033996165
-14856354 85 14764338362893633253
-15131766 46 17243029110099896204
-15183329 4 17775007924677935920
-15348495 7 17821732779469982618
-15419008 47 17749102267007863108
-15799311 1 14836129840156495486
-19319366 153 18272363157685829350
-19489759 90 16660365844625020903
-20715895 44 18411131420952518132
-21623969 137 18413114956687142331
-22149856 69 17774177733638662491
-23198884 109 15267345115168530915
-23522609 53 17346336898382652009
-23559900 14 17987502861718509184
-249057 3 18341894091984525422
-335352 9 18344146987062071238
-397830 11 17749962183478212778
-4325135 7 17775000168013958868
-4340502 62 17676206849167088394
-5104073 3 18196099832554757067
-5364581 5 17751087010044333005
-6371009 1 18271798009030600304
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.6
-18.46
-2.73
-1.57
-3.83
-0.8
--0.02
-5.06
-2.32
-4.28
--0.78
--2.09
-0.22
-0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1237.927
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/4908365.sdf b/data/structure/davis_mol3d_sdf/4908365.sdf
deleted file mode 100644
index e6110304170b1a6b48a511ff236a5f163bc6d4e6..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/4908365.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-4908365
-  -OEChem-10052115113D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -6.3063    0.3868    0.7346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3554   -2.5981    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1566   -0.4483   -0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5674    1.0566    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6593    0.2145   -0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3943   -0.8381   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0934    0.9672    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6235   -0.3883   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3561    1.3915    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1297   -1.3934   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7635    1.4938    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2420   -0.8971   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3164   -1.4172    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4392   -0.5869    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9999    0.4290   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7913   -0.6023    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8485    1.4342   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6517    0.3972    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1854    1.3987   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3811   -0.3678   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4210   -1.9216   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2299    1.1532    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9822    1.5563   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6843   -0.9520    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5177   -0.6279   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3076    2.4733    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741    0.9019    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7409    2.5775    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6637    1.2826    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8649    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3047   -2.2982    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0876    0.7827   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1538   -1.3840    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4862    2.2144   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8595    2.1726   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4908365
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-6
-8
-9
-15
-7
-16
-13
-2
-11
-14
-4
-5
-3
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.18
-10 0.71
-11 0.27
-12 -0.24
-13 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.18
-19 -0.15
-2 -0.57
-3 -0.66
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-4 -0.81
-5 0.03
-6 0.3
-7 0.3
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-5 5 12 13 14 15 rings
-6 14 15 16 17 18 19 rings
-6 3 4 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-004AE54D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.5089
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.612
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114180878142223072
-11128504 68 15769771372885759072
-11132069 177 18114184142105890679
-11595378 159 16878215377391716525
-12236239 1 16559033774761448781
-12403259 118 17023184899140490477
-12403259 415 18334294223523883229
-12507560 40 18261110721426923815
-12730499 353 18340776965593419111
-12916748 109 18334859402713257712
-13081056 2 18410576162710491357
-13140716 1 17970356034081699153
-13214271 11 18334011718261501479
-13288520 33 9439407934477312585
-13402501 40 18409445890569736912
-13914758 101 13984931910672512495
-13955234 65 18268149764619429026
-14251764 18 18114175346609064906
-14341114 176 18187649093763333888
-14366163 111 16200426974893489058
-15048467 5 18060143120374371497
-1813 80 13262673682858511586
-18186145 218 18202289117210370502
-193927 3 11314302802886843776
-19784866 170 18259985972138715213
-200 152 17917709093845468567
-20645477 56 18410292540244792839
-20645477 70 17917437480103529806
-21033648 29 18337940238568498737
-22079108 93 18412544331859050511
-221357 26 18059580144092288652
-22224240 67 18408891733474225859
-22854114 59 18408605868001513231
-23227448 37 18342173427101885975
-23402539 116 17822289124143750791
-23402655 69 17775565360156605988
-23559900 14 17750805345677994559
-2916195 48 18270955847358166912
-3545911 37 18409172094983475879
-4325135 7 18059571438831617111
-465052 167 11169920467692287233
-474 4 18343021124733858704
-5104073 3 18042409019930955617
-542803 24 17060621088095970209
-59682541 35 18187935027638784929
-59682541 52 16486713410984084396
-7808743 9 18118406383185358852
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.07
-12.79
-1.81
-0.94
-0.27
-0.43
--0.02
--5.71
-2.66
--1.01
-0.05
-0.12
--0.15
-1.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-792.472
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/51004351.sdf b/data/structure/davis_mol3d_sdf/51004351.sdf
deleted file mode 100644
index 4c41bee9105b74e7090235fe2cddbf1241e4ac09..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/51004351.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-51004351
-  -OEChem-10052115113D
-
- 73 81  0     1  0  0  0  0  0999 V2000
-    0.2469   -0.7898    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7195    0.3789    3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9851   -0.3044   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5464    0.1853   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3337    1.1189    1.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5161   -1.5925    0.8569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3326   -1.2988    0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2917    1.9221   -2.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3903    0.4408    2.2308 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8909    0.1707    1.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.2705   -1.7641    1.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.1560   -1.2565    1.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9427   -1.7712    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4832    0.8198    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0799   -0.4661    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1734    1.8428   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3232   -0.5397   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1227    2.4544    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2227    1.2601    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4405   -2.5708    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2016    2.9041   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3731    1.7608   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9756    0.5106   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5253   -1.9851   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1810    2.7404   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9334    3.3393    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2054    0.6020   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4067   -3.9548    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1789    4.2428   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4240   -2.1633    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5597   -2.8539   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4257   -0.5552   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0488    0.6895    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9189    4.6479    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1256    5.0979   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4514   -4.7651    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5158   -4.2233   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6635   -0.6363   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7071    0.2568   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7922   -1.6054   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8796    0.1806   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9645   -1.6817   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0082   -0.7887   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1755    0.9120    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3086   -2.7240    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3206   -1.9145    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7399   -1.1713   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1122   -2.7885    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7725    2.2040    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8353    1.4896    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5567    0.6840    4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5632    3.5560   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6463    3.1160   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7682    3.0291    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5804   -4.4029    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9856    4.6165   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3935   -2.3005    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4022   -1.7611    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2989   -3.1393    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4093   -2.4739   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0549    2.2738   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1290    1.2392    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6723   -0.2023    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4602    1.3383    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7368    5.3196    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1260    6.1187   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4270   -5.8319    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3225   -4.8660   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6174    1.0165   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9850   -2.3060   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6922    0.8759   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0648   -2.4364   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9210   -0.8481   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 29  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 31  2  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 54  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 30 58  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 38  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 69  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 70  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 71  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 72  1  0  0  0  0
- 43 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-51004351
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.56
-10 0.28
-11 0.54
-12 0.3
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.44
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.3
-31 -0.15
-32 0.54
-33 0.28
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.09
-39 -0.15
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-5 -0.04
-54 0.15
-55 0.15
-56 0.15
-6 -0.04
-60 0.15
-61 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-5 5 14 16 18 21 rings
-5 6 15 17 20 24 rings
-5 8 22 23 25 27 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 18 21 26 29 34 35 rings
-6 20 24 28 31 36 37 rings
-6 38 39 40 41 42 43 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-030A43BF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-189.8835
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.239
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18196928864332999878
-10675989 125 18334858333677870860
-11115154 58 17846216692140624985
-11135926 11 18262819440080140598
-11445158 3 17032522140572208521
-11513181 2 18052835658611655582
-11578080 2 15936415545851605834
-11607047 403 18126538276831987408
-11720765 8 18270384062599443413
-12633046 712 18334587845565308299
-13636023 20 18129368453293595052
-13636023 51 15040951294374923844
-13911987 19 17828515731548540820
-14068700 675 18125706903843886754
-14415360 78 17904218266145325109
-14415361 349 17622450433401416374
-14537116 161 18263339479416592485
-14674994 50 17478328630800883330
-15950262 2 15358832299882890988
-15968369 153 18266190422155930560
-16708801 149 13700034072645135399
-17909252 39 18340192016991490076
-18365409 1 17548401623388795741
-19315092 285 17774994679325381914
-20775438 99 17908667921679719159
-21814621 53 15574994031157220976
-3388396 114 18337401469855629620
-3882209 13 17971176055361388906
-4017518 198 16470086269129882886
-4066623 53 18042947818523817524
-4353968 344 18340497656530186910
-44880168 125 17199973058361292614
-45266715 3 18128249189760018968
-513532 50 17915440895329929293
-70251023 43 18265889168532671771
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-841.52
-13.06
-5.76
-3.04
-14.27
-2.45
--0.55
--8.04
-14.54
--6.59
--0.01
-3.72
-0.11
--3.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1933.299
-
-> <PUBCHEM_SHAPE_VOLUME>
-430.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/5287969.sdf b/data/structure/davis_mol3d_sdf/5287969.sdf
deleted file mode 100644
index fe3e6d05efd1b5764c868368e7676da482438f8f..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/5287969.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-5287969
-  -OEChem-10052115113D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    2.3974    1.1259    2.5289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1826   -1.8741    1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1418    0.4493   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0897   -1.7258   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9712    2.9955    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5986    4.1157    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8672   -3.9489    0.0231 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2509   -1.9650   -0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.0374   -2.6481    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.0755   -1.9333   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3896   -4.0290    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6610   -3.3436   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9594   -0.6269   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2252    0.5563   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4721   -5.2742   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3533   -0.5822   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8850    1.7785   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0121    0.6424   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2804    1.8275   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0863    3.0103    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8977    1.6093   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3802    2.8419   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3557    1.3793   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1173    1.1529    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9862    1.3913   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4927    0.9411    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3616    1.1795   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1149    0.9545   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8920   -2.6181   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9909   -2.7609    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8782   -1.3962   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0612   -1.4977   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1748   -4.4488    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0999   -4.7010    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0009   -3.9657   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6204   -3.2716   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8295   -5.9696   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6777   -5.7033    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4349   -5.2081   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1132   -2.3351    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0988    0.6718   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9959    3.7321    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5776   -2.4910   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3617    3.7478    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4157    1.5634   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0946    0.7640    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8461    1.1892   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1857    0.7894   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  2  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5287969
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-5
-3
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-11 0.27
-12 0.27
-13 -0.14
-14 0.08
-15 0.27
-16 0.08
-17 0.09
-18 -0.15
-19 0.08
-2 -0.68
-20 0.47
-21 0.05
-22 -0.14
-23 0.03
-24 0.18
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.16
-4 -0.53
-40 0.4
-41 0.15
-42 0.15
-43 0.45
-44 0.45
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.53
-6 -0.57
-7 -0.81
-8 0.14
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 cation
-6 13 14 16 17 18 19 rings
-6 23 24 25 26 27 28 rings
-6 3 14 17 20 21 22 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0050B02100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.4552
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.85
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17555462726324000409
-10162869 55 15966526406340973337
-107951 10 17749686142110274874
-1100329 8 17259910615599094501
-11578080 2 12203887849415943212
-12156800 1 15550735449798334174
-12236239 1 17894630353617058364
-12422481 6 17687714192319625866
-12553582 1 16969704979835221662
-12788726 201 17827931942170906914
-13140716 1 18266736892013270889
-133893 2 17759495817027470157
-13726171 33 17760970558473886316
-13785724 45 16969165098299762678
-138480 1 17617379481082856822
-14022347 108 18265332996159138040
-14251757 5 18192444180242195860
-14725015 67 18268987768730935623
-14790565 3 18337968873469181309
-14844126 61 18120363522393243634
-15420108 30 17988097616822680675
-15439362 3 17687176492168200828
-15927050 60 18268713810231816869
-16719943 64 18410013243571161214
-16728300 4 17969197036735439923
-16752209 62 18336536218043529249
-17974551 9 15758600330848590230
-19591789 44 18411420647880974191
-20028762 73 18055920042241647519
-20511986 3 17605255463133313388
-20642791 178 17113837188708742164
-20642791 239 17113847101777442196
-20642791 35 18053111622606969207
-20775438 99 16472867548391263279
-20905425 154 18199189473287399189
-21133410 230 17757320055542569010
-22311459 1 18410856565043331885
-22956985 138 17900817158968981603
-23366157 5 17901112923084886845
-23419403 2 17252358190518264537
-23559900 14 17763450730578004725
-23728640 28 18265891548176863762
-3027735 51 18413109472245740875
-3084891 72 18410292548829524237
-3178227 256 18192163796740858579
-3298306 158 18270679753964733782
-3383291 50 18194398016468184050
-3882209 13 16759124275712412366
-43471831 8 18411136892271380645
-5265222 85 18411989061987760124
-5385378 56 18268156366400413577
-57527358 35 15481020910749691579
-59755656 215 18411980252661507757
-602551 16 18340762741326392760
-6287921 2 18122331394250335394
-70251023 43 17038954404186110922
-9981440 41 18408328786792677650
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.77
-7.27
-5.97
-1.38
-5.17
-6.5
--0.54
--4.18
-0.72
--2.8
--0.1
-1.41
-0.27
-0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1189.081
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/5291.sdf b/data/structure/davis_mol3d_sdf/5291.sdf
deleted file mode 100644
index 4392cacc63b71615e6436dddd8e6d8a652695d43..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/5291.sdf
+++ /dev/null
@@ -1,606 +0,0 @@
-5291
-  -OEChem-10052115113D
-
- 68 72  0     0  0  0  0  0  0999 V2000
-   -0.8276    0.2486   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4576    0.2661   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5148   -0.1616    1.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1066   -1.8326   -0.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9447   -1.8876   -0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3746    0.3576    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6079   -0.2578   -0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8521    4.8337    0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1553    0.3240    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8492    0.6633   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1228   -0.5578    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8175   -0.2175   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5353    1.1080   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4364   -1.0051    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1042    0.6761   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7827   -0.6720   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1263    1.6331   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4565   -1.0715   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8002    1.2338   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4653   -0.1185   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0830   -0.5355   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3242   -2.5126    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7215   -2.5414   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5228   -1.8710   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7034   -3.8430    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2879   -3.8040    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4866   -4.4744    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9723   -4.5838    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3266   -0.5337   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7751    1.6458    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7560    2.5992    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0569    2.0547   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9398    1.0495   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7243    2.2490    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7742    3.8929   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7569    3.1894    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8648    4.4564    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2161    1.3575    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1467   -0.0373    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0827    0.5537   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0090    1.7178   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8911   -0.4479    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9627   -1.6124    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7669   -1.2503   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8378    0.1434   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6549    2.1619   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7622    1.0411   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4708   -0.6770    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3641   -2.0606    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2357   -0.9248    3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5361   -1.4277   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3744    2.6892   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2390   -2.1304   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0439    1.9918   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7149   -2.3706    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5694   -0.8966   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3457   -4.3050    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4543   -5.4884    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7332   -2.5044   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6194   -4.0112    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7836   -5.5486    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5050   -4.7850   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3940    3.0829   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9712    1.2730   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6516    1.2546    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5283    4.2446   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9444    2.9389    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1356    5.2260    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 55  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 59  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  2  0  0  0  0
-  7 29  2  0  0  0  0
-  7 33  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 37  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 52  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 53  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 21  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 56  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 28 62  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 35  2  0  0  0  0
- 32 33  2  0  0  0  0
- 32 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5291
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-86
-183
-155
-18
-49
-271
-197
-51
-136
-137
-264
-53
-161
-199
-59
-223
-60
-118
-279
-56
-163
-275
-127
-135
-154
-220
-196
-244
-114
-219
-200
-150
-221
-277
-145
-88
-139
-280
-283
-140
-75
-232
-43
-186
-249
-78
-133
-207
-238
-250
-132
-201
-243
-191
-102
-71
-260
-176
-187
-97
-164
-205
-255
-92
-110
-209
-106
-178
-3
-162
-265
-134
-213
-151
-72
-57
-228
-65
-23
-192
-251
-174
-138
-41
-204
-120
-242
-93
-100
-47
-165
-107
-158
-144
-214
-274
-46
-156
-113
-119
-37
-143
-245
-273
-50
-177
-281
-87
-45
-227
-152
-123
-224
-35
-171
-278
-32
-95
-44
-58
-235
-188
-80
-89
-52
-141
-157
-248
-284
-175
-40
-190
-246
-193
-166
-236
-74
-230
-101
-179
-215
-268
-14
-83
-131
-104
-239
-167
-267
-19
-234
-85
-254
-5
-229
-206
-36
-269
-153
-160
-194
-129
-108
-79
-68
-226
-67
-173
-122
-266
-55
-17
-180
-142
-61
-54
-112
-257
-76
-94
-225
-64
-272
-211
-185
-217
-121
-149
-195
-20
-169
-98
-147
-261
-105
-262
-259
-48
-212
-22
-27
-263
-222
-208
-128
-148
-117
-168
-33
-170
-15
-130
-25
-62
-90
-84
-256
-21
-4
-276
-241
-126
-270
-38
-282
-26
-124
-202
-252
-2
-109
-198
-111
-172
-77
-115
-28
-10
-181
-182
-203
-6
-231
-237
-31
-184
-69
-146
-13
-81
-247
-159
-82
-91
-210
-258
-7
-189
-29
-253
-70
-66
-218
-42
-103
-30
-11
-233
-73
-96
-63
-39
-240
-34
-16
-99
-9
-216
-12
-125
-116
-8
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 0.27
-11 0.27
-12 0.27
-13 0.41
-14 0.27
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.81
-20 0.09
-21 0.54
-22 0.12
-23 0.1
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 0.14
-29 0.72
-3 -0.81
-30 0.31
-32 -0.15
-33 0.16
-34 -0.15
-35 0.16
-36 -0.15
-37 0.16
-4 -0.55
-5 -0.6
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 -0.62
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.62
-8 -0.62
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 8 acceptor
-4 5 6 7 29 cation
-6 15 16 17 18 19 20 rings
-6 2 3 9 10 11 12 rings
-6 22 23 24 25 26 27 rings
-6 6 7 29 30 32 33 rings
-6 8 31 34 35 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000014AB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.2169
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.975
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18410860958077041852
-10951579 204 18197238974742643908
-11007060 377 18269849622327105530
-11136131 41 18044936770771598434
-11621639 254 13254505501323013082
-12104220 1 18410571777702331213
-12107183 9 18186798084917518398
-12128747 34 18130230354994079454
-12144603 126 17894916257231727846
-12202916 173 18131347506142367149
-13947947 74 18272087151057125825
-15021287 119 16732703852714263934
-15328829 1 17967526866235903152
-15351339 4 18338230471684522579
-15400415 2 17762632689221619973
-15419008 47 17703511077306660712
-15776043 110 17967251962395703306
-15890870 6 18335419046485918677
-16112460 7 18114460063985995098
-19611394 137 18201999945758235216
-21133410 221 17845067714652049024
-21639891 77 18130510820416437024
-21792964 463 17608105478808388188
-21859007 373 18202281416502593174
-23522609 53 17605017917245182908
-23569943 247 16661465382439943786
-3504750 166 18339919432792631702
-42626532 9 17974577093311653163
-5047190 69 18343860034915745032
-5085150 59 18342738516023217790
-6201320 215 18059005086968776344
-6371009 1 18409733936799028949
-9981440 41 18191600661755950473
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-720.71
-23.61
-5.87
-1.43
-55.18
-0.71
--0.37
-0.19
--5.12
--14.21
--2.53
-2.61
--0.31
--1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1568.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/5328940.sdf b/data/structure/davis_mol3d_sdf/5328940.sdf
deleted file mode 100644
index 27524d3682947c95b7d6cc3ed5c0641777c18d18..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/5328940.sdf
+++ /dev/null
@@ -1,406 +0,0 @@
-5328940
-  -OEChem-10052115113D
-
- 65 68  0     0  0  0  0  0  0999 V2000
-   -3.4272   -2.3178    2.9379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4494   -3.9339   -1.1946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1741    2.1538    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2602   -0.2777    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5008   -1.3906   -2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8664   -0.0243   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9437   -2.7069   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8012    0.0769    1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3104    3.7073   -0.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7400    2.0607    0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1009   -0.7349    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8117   -0.4795   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9989   -2.2508    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7112   -1.9955   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9646    1.4213   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2262    2.1546   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8436   -4.1523   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7454    1.8001   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8327    1.9190    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3812    0.7037    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9064    1.4899    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9169    2.9150   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4553    2.7262    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0144    0.4878    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2876    1.2993    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1713    2.3084    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6359    3.4832   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6648   -0.8837    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1656   -0.6788   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7106   -1.4937    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0248   -2.0259    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0265   -1.6163   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5890    2.1718    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8856   -2.9635    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3865   -2.7586   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0743   -0.1941   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3470   -0.4384    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0855   -0.4803    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8432   -0.2151   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5980   -0.0075   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9682   -2.5185    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2240   -2.7409    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4644   -2.2966   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7263   -2.2478   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5181    1.7129    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0102    1.7527   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6694    1.9614   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3294    3.2314   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0625   -4.6803    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5814   -4.4944   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8484   -4.4573   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2531    2.3701   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5904    0.7342   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2892    3.8617   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3721   -0.4510    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3546   -0.2216    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2661    4.3163   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8192    0.1829   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5525   -2.1572    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0984   -2.0031    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1738   -1.3354    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1668   -3.8548    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4106    0.7011   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9946   -0.1958   -3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5596   -0.1724   -4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 33  3  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 26  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 59  1  0  0  0  0
- 30 60  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328940
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-16
-104
-84
-57
-51
-59
-8
-89
-74
-72
-43
-39
-97
-20
-23
-73
-30
-82
-41
-102
-79
-31
-70
-71
-48
-49
-77
-10
-29
-21
-46
-95
-28
-45
-33
-101
-61
-88
-32
-60
-25
-85
-66
-19
-65
-100
-55
-24
-26
-4
-91
-93
-27
-96
-107
-56
-78
-86
-98
-35
-9
-11
-53
-22
-81
-5
-15
-94
-6
-105
-67
-92
-54
-50
-99
-68
-38
-106
-2
-69
-47
-44
-103
-12
-76
-37
-90
-18
-64
-83
-42
-1
-63
-3
-52
-87
-14
-40
-80
-13
-75
-62
-17
-36
-34
-58
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.56
-11 0.27
-12 0.27
-13 0.27
-14 0.27
-15 0.27
-17 0.27
-18 0.28
-19 0.08
-2 -0.18
-20 0.08
-22 -0.15
-23 0.31
-24 -0.15
-25 0.1
-26 0.07
-27 0.16
-28 0.1
-29 -0.15
-3 -0.36
-30 0.28
-31 0.18
-32 0.08
-33 0.48
-34 -0.15
-35 0.18
-36 0.28
-4 -0.36
-5 -0.36
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-6 -0.81
-62 0.15
-7 -0.81
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 8 donor
-1 9 acceptor
-6 19 20 21 22 23 24 rings
-6 28 29 31 32 34 35 rings
-6 6 7 11 12 13 14 rings
-6 9 21 23 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0051502C00000010
-
-> <PUBCHEM_MMFF94_ENERGY>
-137.1319
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18411701002151036036
-10693767 8 18268143339142248782
-11227688 84 18335425694340964313
-117089 54 18337681900723244442
-12013929 29 7925916989479910102
-12422481 6 17632865196427710654
-13583140 156 14260813701771212089
-1361 4 18411703197248232028
-13782708 43 17846776330103924810
-14118638 360 18341337781839631404
-14211702 104 18411141342379621602
-14340393 91 18408597067951458891
-14347332 77 18411983576502152680
-14931854 50 17969204794332254627
-15001296 14 18113900472886610856
-15183329 4 17822289106858087728
-18603816 31 17488727992355049741
-19958102 18 18040150725820659180
-21585483 132 18335128762199760442
-21599406 157 17167871902093055542
-21781055 127 17486778476877607329
-23536364 44 18187077403910109397
-23559900 14 18335695100555090529
-23569914 152 18049697673388577517
-2748736 6 8358264700773952542
-50009960 94 18189321400401792634
-513202 73 18413393154888447815
-7970288 3 18195810897357047967
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-702.09
-20.48
-5.19
-1.94
-23.87
-1.09
-0.52
-19.75
-7.7
--1.26
-0.38
--2.67
-1.35
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1485.759
-
-> <PUBCHEM_SHAPE_VOLUME>
-396.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/5329102.sdf b/data/structure/davis_mol3d_sdf/5329102.sdf
deleted file mode 100644
index 9e80f6f8bd73a3907d1070d65cac8a345403c13e..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/5329102.sdf
+++ /dev/null
@@ -1,326 +0,0 @@
-5329102
-  -OEChem-10052115113D
-
- 56 58  0     0  0  0  0  0  0999 V2000
-    7.3421   -1.9332    2.0237 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1676    1.7851   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1660    1.2214   -1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8561   -0.7407   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6750    1.7829    0.9513 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1485   -0.4445   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4453    0.6024   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5025   -0.4874    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1875    0.9254    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1856   -0.0763    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9279    0.4914    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4965   -0.7178   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6279    2.0648    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8331   -0.4842    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9840   -2.1164   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5446    0.8201   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2742    0.0935    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2519    0.0047    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6466   -0.3695    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3372   -1.4640   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3142   -0.0357   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1962    3.4047    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1617    0.7243   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7189    0.9391    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3720   -2.3738   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3108   -1.0109    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6499   -0.3230   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6648   -1.3116    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3278   -0.9709   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3780    0.5541    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2534   -1.1165    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4528   -1.7599   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7212   -0.0902   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3303    2.4355    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8534   -0.5770    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7276   -1.1895    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3145   -2.3050   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7537   -2.8521    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4003   -0.4713    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6730   -1.1951    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7812   -2.1027    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6360   -1.8985   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9426   -1.5137   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5335    4.0203    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3582    3.9310   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1560    3.3290    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6012    1.1790    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6768    1.6690    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8511    1.0794    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1279   -2.4792   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6838   -1.5838   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3727   -3.3160   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7255    0.9284   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8109   -1.2785    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1591   -0.0603   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3801   -1.2163   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 54  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 55  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329102
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-23
-14
-32
-15
-35
-36
-13
-20
-17
-38
-34
-29
-37
-11
-41
-39
-8
-5
-33
-10
-1
-16
-30
-9
-2
-4
-40
-22
-7
-6
-28
-12
-24
-18
-26
-27
-31
-19
-25
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.18
-11 -0.2
-12 0.3
-13 -0.33
-14 0.27
-15 0.27
-16 0.72
-17 -0.01
-18 -0.11
-19 0.03
-2 -0.57
-20 0.18
-21 0.12
-22 0.18
-23 0.62
-26 -0.15
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.57
-34 0.27
-39 0.15
-4 -0.81
-40 0.37
-5 0.03
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-6 -0.73
-7 -0.55
-8 0.27
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-5 5 9 10 11 13 rings
-5 7 17 19 21 23 rings
-6 19 21 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-005150CE00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.3697
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.835
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14620793807845153434
-10299344 5 18261115179835209019
-11297750 10 11525465161715668841
-11386260 185 14851614284656013006
-11963148 33 18341888602236366335
-12035758 1 17060611214082227294
-12166972 35 18113620092836696276
-12236239 1 18114744837734452192
-13673619 4 18410571808310401037
-13862211 1 18413387657293372491
-14068700 675 18410576192833960316
-14294032 229 18125175843917468385
-150020 25 15140680302529163619
-15003188 100 15140968378474749068
-15131766 46 13900469712233545466
-15183329 4 17095518500487427307
-15301273 46 17060341799120482763
-21150785 3 17676491653206981766
-21267235 1 18413390938242120320
-21315759 40 18407762547347721615
-21521239 73 17312819373236748218
-21792934 111 18202557376378000761
-21792961 116 18261384500117730157
-221357 26 16370440056013813412
-22224240 67 15267340716947589901
-22956985 138 17907581325267054822
-23035841 295 18409167718939425827
-23522609 53 18193305020933686381
-23559900 14 17096093600634505193
-23569917 315 18188772730930359418
-23576562 1 15648179780508506935
-249057 3 16805608104669976795
-3004659 81 18187080680526914610
-3383291 50 17774722060841176903
-4098825 35 17168137889427992853
-4169191 19 11312062041556035723
-4340502 62 14405189481927764900
-439807 62 18187082858328690691
-5219985 9 18410293618862372049
-5283156 175 18186522085564862409
-57527293 21 16987696010207978022
-59682541 52 15647323122708980634
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.87
-24.61
-2.27
-1.46
-21.1
-1.12
-0.03
--17.06
--3.59
-2.97
--0.23
--1.76
--0.08
--2.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1194.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/5494449.sdf b/data/structure/davis_mol3d_sdf/5494449.sdf
deleted file mode 100644
index 113159b76addc46e95adbbe017fe2081865c08ec..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/5494449.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-5494449
-  -OEChem-10052115113D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -0.8893    2.9131   -0.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5043    1.1697    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8471    1.2727   -0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0247    0.0550    0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8807    0.1079    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0467    1.3472   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9060    0.2439   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7962   -2.1340   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5741   -1.4658   -0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7943   -2.0262   -0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1059    0.6544    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2690   -0.5424   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6961   -0.6123    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7308    1.0614    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7702   -0.6450   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7419    1.1493    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1577   -1.0495   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1295    0.6862    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6293    0.1316   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5070    1.6558   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2237   -0.2807    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9272   -1.0561   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7746    1.8190   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8993    1.8757    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5543   -0.9377   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7019    1.3301   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8273    2.4220   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4349    2.2021   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5596    2.2588    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5511   -2.3667   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1434   -3.6022    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5248   -3.3314    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6356   -4.3063    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7931    1.4815    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3943   -1.1137   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0443   -0.5059   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7586   -0.6246    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1005   -1.2195    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8633    0.0125   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2502   -1.5504   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1901    1.4885    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8311    2.0023    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7154   -1.4800   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0565   -1.8348    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6658    1.5534    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0267   -0.0431    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2181    1.1376   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7965   -0.6789   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2044   -1.0388    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7758    0.5903    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4168   -2.0212    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2352    1.6498   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4006    1.7682    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8799    2.3234   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1015    2.4250    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3993   -2.9556   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6938   -4.5831    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6448   -1.4714   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2589   -5.3319    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2537   -4.1150    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2733   -4.2427   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 47  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 32  1  0  0  0  0
- 10 58  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 51  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5494449
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-38
-53
-54
-48
-58
-56
-43
-75
-34
-11
-45
-73
-70
-50
-47
-59
-28
-32
-64
-55
-63
-13
-76
-35
-16
-44
-25
-69
-31
-30
-49
-74
-51
-2
-7
-72
-71
-46
-10
-5
-60
-37
-36
-9
-21
-23
-52
-14
-67
-57
-29
-66
-18
-22
-33
-24
-62
-61
-65
-77
-20
-19
-41
-39
-3
-17
-15
-6
-42
-26
-40
-27
-8
-68
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.2
-10 0.3
-11 -0.1
-12 -0.2
-13 -0.2
-14 0.63
-15 0.37
-16 0.37
-17 0.27
-18 0.27
-19 0.41
-2 -0.57
-20 0.12
-21 0.27
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.41
-26 0.72
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.55
-30 0.37
-31 -0.15
-32 -0.33
-33 0.18
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.1
-4 -0.84
-47 0.37
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.27
-6 -0.62
-7 -0.62
-8 -0.58
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 2 acceptor
-1 3 donor
-1 5 cation
-1 8 donor
-3 4 6 19 cation
-3 6 7 26 cation
-3 8 9 30 cation
-5 9 10 30 31 32 rings
-6 20 23 24 27 28 29 rings
-6 4 5 15 16 17 18 rings
-6 6 7 19 22 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-0053D6B100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.6456
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.037
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194402182591508289
-11135926 11 18411973681535891231
-11578080 2 16879608394231053575
-11719270 70 18408040727809962838
-12838862 33 18339062870136844476
-13402501 40 18411699890160324150
-13533116 47 18413109446982228971
-13617811 41 18260839193806026620
-13947947 19 18262522606173792422
-14028597 1 17774731878323382936
-14117953 113 18335422378304432756
-15264996 151 17969496010273388778
-15264996 19 16661786547193638482
-15781502 237 18197500628060492161
-15890870 6 18408325497723305110
-16067689 302 18341333297366410038
-16112460 7 18412550890823121491
-16664035 1 18411699911224743584
-19315958 150 18272087258409800304
-20028762 73 18342737447071804894
-20721686 56 18335425629642421163
-21033648 29 18128241467661704442
-21304304 249 18407478860747469598
-21781051 124 18042138698272292259
-22311459 1 18409730681324360748
-22956985 138 17827630354437953586
-23569917 315 18337957904217737287
-24893992 56 18335987557958180035
-335352 9 18410295847744404396
-4093350 32 17346604032474006470
-513532 50 17917441908082599126
-5265222 85 18264778825984215332
-5385378 56 18411699868295558970
-563151 248 17917704734411504870
-59755656 215 18409448077182227286
-6138700 20 18410011052626059253
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-637.26
-21.69
-3.98
-1.05
-23.04
-3.55
--0.02
-0.65
-3.99
--4.94
--0.21
--0.5
--0.53
--0.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1352.363
-
-> <PUBCHEM_SHAPE_VOLUME>
-358.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/644241.sdf b/data/structure/davis_mol3d_sdf/644241.sdf
deleted file mode 100644
index b40fc6d5b1419961895627e11861f99f0abf9446..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/644241.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-644241
-  -OEChem-10052115113D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    5.9013   -2.8453   -0.5272 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5230   -4.2964    0.3091 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3828   -3.7530   -1.7919 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1064   -3.8749    0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6988    1.4314    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0003   -1.6146    0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8597   -0.3091    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1431    3.0957    1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2634    1.2327   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4017    1.9730    0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1915    1.9437   -2.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2236    0.1657    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3935   -1.3590    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6376   -2.1371   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8516   -0.0856    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1166   -0.8601    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2657   -2.3884   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1143   -2.7737    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1867   -1.5356    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8973   -2.7036    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7951   -1.5706    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6635   -2.8109    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9475    2.5331    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8250   -3.9416    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2165   -3.9066   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5919   -3.2341   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0131    1.8254    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8591    3.5429    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3880   -2.6953    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4912    1.0272    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5999    4.9433    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9429    2.5247   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6290    2.7440   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7867    3.5815   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0156    3.2423    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9191    3.9083   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0342    1.8012   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3449    4.0913   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8509    3.0880   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1185    0.6775    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1894   -0.7049    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9162   -3.3821   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5519   -0.7700    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2615   -0.6838    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8702    2.5430    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3143   -4.8886   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7545   -4.8257   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8542    1.1805    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8284   -0.3924    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8366   -2.4674    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7218   -1.9580   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7783   -3.6673   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5343    5.1222    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9290    5.6138    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1424    5.2060    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5481    4.6197   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7482    4.0045    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3054    4.6849    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5265    0.8706   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9197    4.9871   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8339    3.1804   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 27  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 32  2  0  0  0  0
- 10 30  2  0  0  0  0
- 10 35  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 39  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 44  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 37  2  0  0  0  0
- 34 35  2  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 60  1  0  0  0  0
- 39 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-644241
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-142
-18
-424
-361
-597
-381
-236
-450
-101
-15
-470
-323
-281
-284
-359
-529
-434
-21
-382
-82
-16
-577
-271
-175
-421
-4
-538
-196
-349
-267
-177
-114
-160
-283
-274
-20
-316
-601
-44
-67
-256
-80
-5
-173
-96
-150
-384
-46
-37
-131
-573
-312
-3
-580
-87
-532
-12
-43
-565
-69
-208
-598
-70
-347
-7
-228
-136
-525
-440
-430
-443
-490
-383
-200
-94
-246
-317
-426
-36
-325
-2
-58
-524
-308
-45
-282
-248
-257
-408
-32
-210
-102
-165
-333
-72
-213
-121
-416
-112
-291
-71
-512
-100
-272
-575
-23
-119
-59
-547
-299
-249
-578
-1
-225
-25
-128
-218
-40
-176
-28
-546
-378
-194
-224
-9
-158
-17
-103
-6
-203
-550
-116
-10
-91
-106
-76
-145
-140
-53
-89
-156
-522
-29
-30
-161
-188
-275
-51
-260
-31
-14
-62
-97
-126
-191
-74
-11
-244
-65
-113
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.34
-10 -0.62
-11 -0.62
-12 -0.02
-13 0.12
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.09
-19 0.1
-2 -0.34
-20 -0.14
-21 -0.15
-22 0.54
-23 -0.3
-24 -0.15
-25 -0.15
-26 1.16
-27 0.04
-28 0.05
-29 0.14
-3 -0.34
-30 0.72
-31 0.18
-32 0.31
-34 -0.15
-35 0.16
-36 -0.15
-37 0.16
-38 -0.15
-39 0.16
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 0.33
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-61 0.15
-7 -0.6
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 11 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 9 acceptor
-3 5 8 27 cation
-4 7 9 10 30 cation
-5 5 8 23 27 28 rings
-6 11 33 36 37 38 39 rings
-6 12 13 14 15 16 17 rings
-6 18 19 20 21 24 25 rings
-6 9 10 30 32 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0009D49100000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-124.5895
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 17904199235192378197
-11513181 2 18272653492884413015
-12677640 9 18269839710519195305
-13561361 72 18335692828295331504
-13757389 114 17330846133031678564
-140371 6 18046066231084542075
-14068700 686 18197218272398694754
-15276724 80 18342738559590062483
-15320467 1 18194682802853519801
-15419008 145 18264751325129200176
-15721738 15 16747307286871715053
-15975801 100 17170961336609232454
-16112460 7 18198635340722969569
-19311894 1 17837494046694912034
-21133410 38 18343587369818427859
-22121540 332 18199754811754522108
-25223398 141 17462006462296092060
-3493558 16 18341900739512010659
-373842 8 17975132351157663313
-3886686 26 18340494348820240905
-42626532 9 17896623784787275298
-469060 322 16660910171315650757
-5171179 24 18412546505112723234
-552612 73 18410856564889669052
-653340 110 18338231686670176337
-9961470 85 18411132529207619657
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-740.04
-13.28
-8.15
-1.3
-2.42
-0.06
-0.54
--3.72
--3.44
--2.41
-0.52
--0.98
-1.15
-2.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1643.23
-
-> <PUBCHEM_SHAPE_VOLUME>
-398
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/6450551.sdf b/data/structure/davis_mol3d_sdf/6450551.sdf
deleted file mode 100644
index 0a3646ab24abddca6129f4c1ec04b0a9282f7425..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/6450551.sdf
+++ /dev/null
@@ -1,490 +0,0 @@
-6450551
-  -OEChem-10052115113D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -3.2724    0.4260    1.8356 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6235   -0.7942    1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5260   -1.6296   -1.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8616   -1.5157   -1.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1376   -2.0264   -0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0507    0.7697    0.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0254   -0.1979    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0377   -0.8643   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1618   -0.6437   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3638   -0.7041    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5988    0.1744    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7733    0.6814    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5499    0.8563    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0506    1.0577    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4897   -0.2216   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1278    0.4064   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5546    2.2394   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6351   -0.6218   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7064    0.9347   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1332    2.7676   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6880   -0.8302    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2089    2.1153   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9908   -0.1526   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0699   -0.6684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3285   -0.1945   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5996   -3.3315    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2904    1.2066    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4496    0.7610    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1610   -1.2494   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5754    1.2207    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7422    1.5384    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0551   -2.2512   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5889    0.5066    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7223    2.7733    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5773   -1.3520   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5454    0.4371   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7472    3.6878   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6596    2.5269   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3989   -1.9864   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9688   -1.4136   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2136   -0.5689   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7527   -4.0211    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3647   -3.6645   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0214   -3.2881    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3306    1.9513    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4206    1.1447    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6450551
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-66
-14
-102
-176
-69
-55
-197
-193
-129
-6
-87
-205
-112
-219
-177
-179
-32
-171
-187
-195
-212
-182
-159
-221
-191
-99
-23
-184
-148
-203
-201
-214
-76
-65
-141
-132
-217
-37
-133
-72
-151
-131
-172
-210
-79
-82
-150
-33
-200
-83
-154
-123
-90
-218
-142
-111
-139
-175
-107
-97
-42
-121
-204
-164
-216
-58
-169
-28
-186
-173
-100
-74
-47
-117
-192
-155
-158
-110
-92
-49
-166
-174
-202
-84
-153
-105
-190
-43
-46
-96
-188
-64
-207
-194
-137
-125
-22
-39
-10
-122
-34
-222
-63
-165
-178
-213
-209
-162
-18
-115
-78
-73
-19
-124
-60
-134
-70
-215
-118
-126
-104
-140
-113
-160
-50
-183
-80
-75
-130
-48
-21
-156
-143
-108
-91
-128
-11
-15
-206
-163
-120
-181
-198
-26
-62
-138
-168
-36
-93
-4
-220
-161
-71
-13
-53
-147
-20
-24
-101
-208
-5
-94
-211
-189
-35
-17
-68
-89
-127
-152
-2
-9
-136
-145
-106
-199
-146
-27
-16
-144
-77
-57
-109
-135
-7
-167
-88
-196
-67
-116
-52
-45
-44
-25
-31
-85
-95
-185
-157
-3
-81
-8
-86
-56
-59
-170
-38
-30
-149
-12
-61
-119
-103
-54
-29
-114
-180
-98
-40
-41
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.2
-10 -0.15
-11 0.1
-12 -0.15
-13 -0.15
-14 0.1
-15 -0.1
-16 0.09
-17 -0.15
-18 -0.18
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.54
-22 -0.15
-23 0.34
-24 -0.15
-25 -0.15
-26 0.3
-27 0.16
-28 -0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.71
-40 0.15
-41 0.15
-45 0.15
-46 0.15
-5 -0.73
-6 -0.62
-8 -0.15
-9 0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 3 4 7 8 9 rings
-6 14 16 17 19 20 22 rings
-6 6 23 24 25 27 28 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00626D7700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.1461
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18409165510867092190
-10087517 78 17385723556467873269
-10299344 5 14189574135372350180
-11089746 13 16877947143867582380
-11103572 155 11167675273892302884
-11135926 11 17560803203895235935
-11434127 23 18341609275069084711
-11477941 20 18114455734780052989
-11991303 11 18059568135580189870
-12082328 90 17918279714157020825
-13631057 29 18341049709693057243
-13911987 19 17846771871954310581
-13914758 101 17894630340715507288
-14251764 18 15936412243470063124
-14767858 380 16988556888693922036
-14856354 85 18187930633613583655
-15064986 266 18058173830756669513
-15183329 4 15502377829266349488
-15419008 47 18412541016018620408
-15461852 350 18260555536890548318
-15849732 13 18342458158191301676
-17093844 174 8934997049512910477
-17686467 74 18115873077638932993
-19489759 90 17821452348207286961
-21150785 3 16988839476156729340
-21756936 100 16805609136416916769
-21792961 116 18202282472410855438
-23516275 137 12750702671531119716
-23522609 53 13829575431072114386
-23559900 14 17059762430034512816
-2838139 119 17240770587612618901
-445580 167 16702294672947848168
-5207 217 18060421318021905754
-54039377 194 15984811680278719877
-58260988 114 15625650748499717231
-6328613 192 15141259745003884964
-6691757 9 16371018403203821704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.28
-23.44
-2.27
-1.57
-39.62
-0.4
--0.2
--1.77
-3.39
--5.43
-0.76
--1.13
--0.53
-2.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.661
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/6918454.sdf b/data/structure/davis_mol3d_sdf/6918454.sdf
deleted file mode 100644
index 3d383f45c0c63094d3f6f06182bc5ff42cb4999d..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/6918454.sdf
+++ /dev/null
@@ -1,616 +0,0 @@
-6918454
-  -OEChem-10052115113D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    6.7364   -2.6036   -0.8962 I   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9270   -2.5423    2.1462 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6521    1.9864    0.5185 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6371    4.4931    0.1896 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9417   -0.8194    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3558   -1.0191   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0812    0.2902    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0432   -0.2578    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1730   -1.5810    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4811   -1.3970   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3932   -2.2135   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2410   -0.4234    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7615    0.0771   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8549    1.2131   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5031    1.0359    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3709    2.4982   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3451    2.1439    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3154   -0.8003    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5291    3.6061   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8289    3.4289    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8303   -1.8532    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0769   -0.2692   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0952   -2.3701    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3417   -0.7862   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8510   -1.8366   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1312   -2.2376    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3428   -1.9237    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7116   -0.4364   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8931   -1.7961   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5254   -3.2879   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5792    0.4144   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2081   -0.0851    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4646    1.1469    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4164    2.6781   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4042   -0.9160    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9289    4.6065   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6981    0.5279   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4883   -3.1892    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9115   -0.3602   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6918454
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-109
-72
-34
-268
-318
-292
-63
-154
-329
-184
-111
-301
-87
-281
-173
-13
-132
-199
-327
-98
-215
-148
-321
-126
-10
-36
-9
-233
-305
-352
-97
-77
-334
-212
-266
-348
-358
-121
-347
-228
-269
-110
-337
-262
-150
-299
-279
-146
-99
-325
-18
-84
-351
-74
-312
-265
-73
-64
-43
-252
-66
-136
-170
-80
-50
-89
-243
-217
-181
-32
-211
-338
-105
-219
-166
-287
-172
-76
-340
-127
-247
-341
-114
-42
-54
-70
-59
-273
-138
-157
-223
-155
-96
-322
-183
-7
-163
-26
-55
-277
-119
-51
-272
-69
-260
-257
-332
-294
-115
-267
-357
-336
-210
-167
-306
-207
-16
-39
-142
-350
-309
-213
-278
-52
-330
-208
-180
-264
-62
-343
-56
-291
-283
-195
-46
-65
-116
-333
-35
-24
-237
-308
-106
-222
-297
-27
-67
-314
-285
-226
-248
-124
-346
-31
-315
-198
-296
-68
-144
-345
-231
-244
-12
-171
-310
-137
-113
-225
-249
-33
-128
-194
-25
-302
-47
-255
-143
-263
-175
-349
-21
-37
-282
-107
-261
-30
-307
-93
-179
-140
-355
-188
-204
-2
-275
-20
-133
-193
-229
-300
-60
-90
-28
-185
-313
-145
-331
-134
-189
-41
-49
-270
-221
-206
-200
-209
-44
-192
-245
-196
-71
-323
-17
-92
-280
-160
-202
-131
-169
-29
-57
-295
-88
-316
-232
-227
-356
-22
-250
-354
-91
-304
-220
-284
-122
-235
-161
-11
-335
-187
-129
-288
-298
-178
-290
-14
-311
-276
-151
-125
-271
-79
-141
-94
-162
-256
-177
-289
-230
-240
-234
-152
-123
-317
-174
-182
-328
-8
-176
-75
-82
-186
-216
-326
-259
-253
-104
-156
-254
-38
-342
-224
-101
-86
-201
-158
-147
-258
-48
-303
-139
-40
-159
-3
-120
-319
-353
-251
-286
-81
-344
-100
-6
-242
-214
-168
-135
-53
-23
-293
-83
-238
-130
-246
-205
-45
-274
-118
-203
-4
-61
-78
-103
-339
-19
-197
-108
-324
-236
-112
-190
-191
-241
-165
-85
-149
-15
-102
-218
-164
-320
-95
-117
-153
-239
-58
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 -0.2
-11 -0.2
-12 0.38
-13 0.54
-14 0.09
-15 0.1
-16 -0.15
-17 0.19
-18 0.1
-19 -0.15
-2 -0.18
-20 0.19
-21 0.18
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.08
-26 0.1
-27 0.1
-28 0.1
-29 0.1
-3 -0.19
-30 0.1
-33 0.37
-34 0.15
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.19
-5 -0.32
-6 -0.57
-7 -0.39
-8 -0.6
-9 -0.19
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 6 acceptor
-1 7 donor
-1 8 cation
-1 8 donor
-6 14 15 16 17 19 20 rings
-6 18 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0069913600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.5066
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.521
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18412263917597746641
-10411042 1 18411983533320241252
-10622 236 17534890897478989138
-10693767 8 18341049704564542998
-114674 6 18187921850045903627
-12107183 9 18270410382849695177
-12166972 35 18131634508726085323
-12516196 113 18410573972388329835
-12553582 1 18339348695651785910
-12788726 201 18116997689113823914
-13009979 54 18060426802748215625
-13533116 47 18269836583623949105
-13631057 29 18263084323603786250
-13673619 4 17846498089438561386
-13690498 29 18260827064907436199
-13911852 28 18411418376223446487
-13955234 65 18125159583318407209
-14068700 675 18131073714540181115
-14251764 30 18342740676191476687
-14767858 380 18114194020816053878
-14931854 50 17894916178825999050
-15042514 8 18123473765224875856
-15475509 35 14835586668691243228
-15927050 60 17908707580674013534
-17492 89 18122064196330913934
-1813 80 18272380749723427085
-18222031 100 18342174471127163107
-19319366 153 17968094248480412530
-19427546 20 18045787788692502292
-20554085 129 12324246122089276116
-20775438 99 18049991483522898275
-21049683 271 18262245511779393676
-21267235 1 18412269410622976334
-22950370 63 18410580543867387411
-23522609 53 18052575189713730273
-23559900 14 17677337246458077183
-249999 5 18197776819868511697
-255183 451 18341896294273619797
-3004659 81 18040154002448637430
-3421961 26 18411135883254830881
-4073 2 17972317593528882379
-46194498 28 17386565894296821333
-465052 167 18343869935110696599
-5309563 4 18411135805776679311
-57527585 21 15071189925997112654
-6058803 2 17537443912613719026
-70251023 43 18411141303498277298
-77188 2 18412265034167774988
-7970288 3 18340767052951812287
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-492.05
-15.49
-4.57
-1.12
-16.78
-5.61
--0.3
--21.36
-4.57
--0.62
--0.39
--0.93
--0.85
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1022.402
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9809715.sdf b/data/structure/davis_mol3d_sdf/9809715.sdf
deleted file mode 100644
index 8d11904e14a4b79c887dc1454cf5d181dd3e99cb..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9809715.sdf
+++ /dev/null
@@ -1,418 +0,0 @@
-9809715
-  -OEChem-10052115113D
-
- 73 77  0     0  0  0  0  0  0999 V2000
-    4.8260    0.1236    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3424   -3.4648    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2545    0.8661   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3714    2.9588    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4504    0.1488    0.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5104    2.1645    0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4004   -1.6834   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1399   -1.9509    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3194   -2.1765    1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3363    1.4375   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8617   -0.2194    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0992    2.5320    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6256    0.8750    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7236   -0.8948   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2362    3.2077    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2305   -0.7480   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9791   -1.7516   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9413   -2.7018   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3807   -1.1571    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4705   -0.1977    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0762   -0.9895    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6244   -0.8680    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0945   -2.1612   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4959   -1.4078    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2434   -1.8838   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9527   -2.4408    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7268   -2.2274   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1279   -1.4739    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6129    0.3152   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5334    1.1134   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8681   -0.2675    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9396    1.0572    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7837    1.7411   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2073    1.3127    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5812    0.5493   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2242    1.7398    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7702    2.5442   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1440    1.7808   -2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7386    2.7782   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5741    1.4199   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7298    1.3631   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2928    1.7587   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9392   -1.1480    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3364   -0.4000   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0260    3.4625   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6215    2.7113    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2471    0.9475    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6803    0.5799    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0127   -1.8726   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9341   -0.8736   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1854    4.1576    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2978    2.9499    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8398    3.3667    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9081   -2.3018   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3558   -3.6251   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9721   -2.9684   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4375   -2.4172   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1470   -1.1415    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4497   -2.8533    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0112   -2.8356    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0462   -2.5452   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7633   -1.2172    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6961    1.6999   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7390   -0.8169    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8489    2.7722   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2261    1.1457    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8945   -0.2176   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4547    3.3208    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1195    1.9632   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3984    3.7371   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2800    0.6046   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6542    2.1413   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8150    1.8924    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3 36  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 36  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 59  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 57  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 58  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 27 61  1  0  0  0  0
- 28 62  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 35  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 63  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 64  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 37  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 38  2  0  0  0  0
- 35 67  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 40 72  1  0  0  0  0
- 40 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9809715
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-64
-48
-56
-78
-80
-25
-23
-61
-45
-50
-47
-21
-72
-13
-75
-51
-36
-16
-11
-40
-32
-9
-41
-2
-19
-39
-63
-43
-33
-20
-22
-79
-76
-52
-67
-71
-38
-8
-44
-34
-54
-53
-26
-10
-35
-73
-62
-14
-74
-27
-55
-28
-65
-59
-15
-57
-24
-46
-7
-66
-68
-5
-31
-81
-60
-17
-12
-77
-82
-49
-70
-4
-58
-30
-37
-69
-29
-3
-18
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.57
-10 0.27
-11 0.27
-12 0.27
-13 0.27
-14 0.33
-15 0.27
-16 0.57
-17 0.12
-18 0.3
-19 -0.01
-2 -0.57
-20 0.03
-21 0.07
-22 0.12
-23 -0.15
-24 -0.15
-25 0.1
-26 0.62
-27 -0.15
-28 -0.15
-29 0.03
-3 -0.43
-30 -0.15
-31 -0.15
-32 0.09
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.63
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.28
-5 -0.81
-57 0.15
-58 0.15
-59 0.4
-6 -0.81
-60 0.37
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.48
-70 0.15
-8 -0.6
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 cation
-1 8 donor
-1 9 donor
-5 9 19 20 22 26 rings
-6 17 23 24 25 27 28 rings
-6 20 22 30 31 32 33 rings
-6 29 34 35 37 38 39 rings
-6 5 6 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0095AF3300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-165.1229
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.064
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18336264631078449130
-10165383 225 17989202629733824670
-10369192 42 17989209278759709766
-10930396 42 17894343384675159948
-11374522 155 18265054803345206500
-11409948 8 18335991939198777931
-11456790 92 14706929535953895150
-11578821 258 18342177799669445200
-11621639 148 18408326605413456213
-12539745 222 11746930972100661751
-12758862 11 18411707556434718739
-12838862 33 17894909604021697463
-13165054 49 17676207974922974913
-13811026 1 18409451397149885334
-14394314 77 18040154019965974123
-15131766 46 17560221644280764416
-15247644 1 8069727591945923273
-15840311 113 18411140208941116942
-15890870 6 18272652381647886328
-18365409 1 17917421052650539591
-18393751 57 18409165524501756110
-18608769 82 18408882962644546384
-19302320 297 18334853966556409060
-19315958 150 18272376342982038391
-2026 5 8286211543495608224
-23576562 1 14835540566285128714
-24771293 8 18409730634839044653
-25269216 80 15769202981783839620
-3383291 50 11241968187896144696
-3918712 181 18201435922553366368
-4403749 210 18201157753557469478
-44280117 145 18196089061009321822
-636775 72 18411139108997180177
-9953998 17 18113335327424127186
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-774.8
-32.95
-3.66
-1.35
-27.11
-0.3
--0.57
-27.56
-10.69
-1.67
--0.03
-0.8
--0.12
-3.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1686.052
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9884685.sdf b/data/structure/davis_mol3d_sdf/9884685.sdf
deleted file mode 100644
index bc579a074100c65f32ae69c2943cf9ae89ecf5e1..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9884685.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-9884685
-  -OEChem-10052115113D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-   -1.5647   -5.0952    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6546   -0.0438   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8297   -0.7551   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8678   -2.3794    0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9031   -0.7681    0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4644    1.6324    0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3988    1.5798   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0020   -3.4122   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7521   -2.8421    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4169   -1.0555    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8342   -4.6382   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4901   -4.0998    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2989    0.0027   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8521    1.3152   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0093    2.1285   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2573    0.5396    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0946    1.2499   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6738    0.8006    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2849    3.5034   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6202    3.8954   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5795   -0.1145   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1487    1.9705    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6047    2.9164   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9502    0.1385   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5191    2.2234    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4199    1.3075    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4955   -3.0433   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7689   -3.6850    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1381   -3.0657    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4861   -2.0840    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5320   -4.4225   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1790   -5.4512   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0599   -4.5142    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1986   -3.8817   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4905    4.2423   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8847    4.9468   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2396   -1.0290   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4744    2.7001    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6509    3.2063   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8853    3.1323    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4852    1.5162    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7340   -0.4201   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9884685
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-16
-13
-18
-17
-8
-9
-15
-4
-14
-10
-2
-11
-3
-6
-12
-5
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.56
-10 0.41
-11 0.28
-12 0.28
-13 0.14
-14 0.26
-16 0.62
-17 0.4
-19 -0.15
-2 -0.28
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.08
-25 -0.15
-26 -0.15
-3 -0.53
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.84
-40 0.15
-41 0.15
-42 0.45
-5 -0.62
-6 -0.57
-7 -0.57
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 7 acceptor
-3 4 5 10 cation
-3 5 6 16 cation
-5 2 13 14 15 17 rings
-6 1 4 8 9 11 12 rings
-6 18 21 22 24 25 26 rings
-6 5 6 10 13 14 16 rings
-6 7 15 17 19 20 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0096D40D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.4664
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.211
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17690278215251118717
-10319926 262 18268973437148003256
-10411042 1 17689152730905811034
-10940486 97 18261685856619822164
-1100329 8 18048313637937519481
-11056379 131 18193285306806035060
-12160290 23 18045751689328439387
-12173636 292 18410568470456206669
-12202916 173 17627515935316188886
-12293681 160 17916862400677415080
-12553582 1 17545889690390645894
-12643181 29 18338804412902924694
-12788726 201 18116984696711133570
-13004483 165 17907291409665925698
-13140716 1 17976539730246727481
-13540713 4 18130227177187953816
-13540713 5 17409637763433690841
-13690498 29 18125180461644563046
-13692114 37 18340750577525245275
-13757389 114 18262533549598183692
-13785724 45 17690020237006431651
-138480 1 17257932594201434739
-13955234 65 17834679297296700489
-14178342 30 18264190582698784392
-14790565 3 18266459793656162264
-14844126 61 18264479775162208962
-15042514 8 18265055915097300259
-15230672 131 18263933147082076862
-15664445 248 16970852852905631388
-15705408 1 17690278214126428567
-15927050 60 18339078190322619334
-16087824 20 18266175214462725007
-17539 30 18196645422382151735
-17913733 40 18196672717474337905
-17980427 26 17979623551140747293
-1813 80 17619929682223568614
-19301679 30 18120091934321400922
-19591789 44 18338516318109628691
-20101258 96 17978232990822107064
-21033648 29 18341321219813177592
-21049683 118 18191560052291690393
-21065198 57 18410854404394784888
-21133410 171 17258716911782950762
-21307412 95 17986132733767384270
-21478907 32 18050285070169739859
-21796203 349 16962978120541629834
-22849339 104 18267326320920399982
-23366157 5 17613443238129534821
-23558518 356 18116713113671677096
-23559900 14 17545591259130853497
-23598288 3 17970646278996409006
-3091708 16 9341022512937296571
-3103668 31 18262789809475884183
-3298306 158 18270403759387567462
-3759504 43 18409446964263614116
-4058900 60 18120384154804697121
-4073 2 18410290346698354640
-4409770 3 18336540637981556239
-532947 4 18053107216092044030
-5385378 56 17980205179965545289
-59025328 239 16837664550898570422
-59755656 520 18336540530317145980
-6138700 20 17908708333000399382
-6442390 28 18337952285914665357
-6669772 16 18198346143548008950
-6700243 42 17694544654967462980
-7164475 11 18048037664529357940
-7364860 26 17835236745127658621
-7399639 24 17480851357479005464
-77188 2 17545037568815530039
-79837 15 18409735049521872257
-9709674 26 18270679882987975204
-9777508 108 18340199795203429376
-9981440 41 18336544898541752225
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.54
-9.63
-6.46
-0.81
-12.45
-8.12
--0.05
--8.53
-0.57
--8.54
-0.04
-0.19
-0.33
-1.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1121.328
-
-> <PUBCHEM_SHAPE_VOLUME>
-258.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9915743.sdf b/data/structure/davis_mol3d_sdf/9915743.sdf
deleted file mode 100644
index dfec6b01fc1e63ec4328399785784c68e5d47102..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9915743.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-9915743
-  -OEChem-10052115113D
-
- 69 72  0     0  0  0  0  0  0999 V2000
-    2.7423    2.2330   -2.0800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2110   -1.2219   -1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4455    1.5897    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1114   -1.8983    1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9325    2.4009    1.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2514    3.3731   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0181   -1.9879   -0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2761   -6.7173    0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0023    6.0023    1.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3476    0.4095    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8350    1.7035    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0554    2.7183    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9389    2.0810   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5380    0.3451    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3292   -0.6427   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4178   -0.2782   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7129    1.0725   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3749    4.0506    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4220    2.1976    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4735    4.3220   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8734    2.3004   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3327    1.8904    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5804   -0.8808   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9650   -2.5207    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1236    1.7923    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2204    2.0983   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6797    1.6882    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6175    5.1275    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9984   -6.2083    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9743   -4.0138    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0413   -4.7095    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4164   -2.1416   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9859    0.3152    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4985   -6.2881   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3178   -8.1773    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1254    0.0026   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8668   -0.6682   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9443   -0.9426   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3704    0.1251   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2233   -0.5418   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6875    0.1092    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5407    1.3807   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1709    2.2997    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7836    5.3409   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6463   -2.6446   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1790    2.5380   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0016    1.8079    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6938   -0.4085   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9551   -0.2067   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3719    1.4595    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8393   -6.6342    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1315   -6.5150    2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7491   -4.5209    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2729   -4.1932    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4745   -1.9179   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0865   -2.8574   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3041   -2.6353   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3525    0.3511    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2256   -0.4752    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6298   -5.2037   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3165   -6.5934   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4280   -6.7227   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2940   -8.5557    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4570   -8.6535    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1857   -8.5017    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8646   -0.9737   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7877   -1.4671   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3471    0.4590   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0778   -0.7449   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 28  3  0  0  0  0
- 10 36  1  0  0  0  0
- 10 39  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 32  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 37  2  0  0  0  0
- 37 38  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 67  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9915743
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-10
-2
-9
-18
-7
-5
-13
-16
-4
-15
-17
-12
-3
-6
-8
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.18
-10 -0.62
-12 0.1
-13 0.31
-14 -0.15
-15 0.12
-16 0.08
-17 -0.15
-18 0.07
-19 0.1
-2 -0.36
-20 0.16
-21 -0.15
-22 -0.15
-23 0.28
-24 0.62
-25 0.08
-26 0.18
-27 -0.15
-28 0.48
-29 0.41
-3 -0.36
-30 -0.14
-31 -0.29
-33 0.42
-34 0.27
-35 0.27
-36 0.17
-37 -0.15
-38 -0.15
-39 0.16
-4 -0.57
-40 -0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-5 -0.6
-50 0.15
-53 0.15
-54 0.15
-6 -0.62
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.55
-8 -0.81
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 cation
-1 9 acceptor
-6 10 36 37 38 39 40 rings
-6 11 13 14 15 16 17 rings
-6 19 21 22 25 26 27 rings
-6 6 11 12 13 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00974D5F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.5911
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10940486 97 18187091693393183524
-14444916 359 18338811030660829827
-15351339 4 18338790109585558754
-15927050 60 18126283035410525217
-17627616 140 18050288072293773115
-19301676 85 18195240238064087127
-20775438 99 17333055008794209413
-24771750 20 17186158670291804773
-3383291 50 18337105773746537331
-392239 28 11671772772082729532
-4394409 98 18260268529668893710
-49967989 163 18266203741534661894
-5265222 85 18409170974319369176
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-777.56
-17.24
-10.84
-1.98
-30.36
-23.44
-0.37
-0.05
-14.95
--8.27
--6.3
-0.6
-0.01
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1662.087
-
-> <PUBCHEM_SHAPE_VOLUME>
-431.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9926791.sdf b/data/structure/davis_mol3d_sdf/9926791.sdf
deleted file mode 100644
index 5e3c2e5a0f146e966e5f08c5027613bd67fcf018..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9926791.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-9926791
-  -OEChem-10052115113D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -3.8387   -1.1860    1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7859    0.5393    0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8909    0.1120    0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8727   -1.4591   -0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5328   -0.2180    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2819   -1.7087   -1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0088   -1.6817    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3481    0.2334   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2788    1.3938   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.6398    1.5216   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5246    0.3790    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8068    1.6339   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1444    2.7335   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0185   -0.4841    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8761   -0.2703    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9345    0.6169    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3083   -0.0918    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1670    0.0128   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3676   -0.7396   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8711    0.8497    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9952   -2.0018   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2425    0.7497    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1859   -0.9347    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5315   -0.6914   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4696    1.1498   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7924    0.6314   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6411    2.3839   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5909   -0.4964    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4553    1.2721    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7514    2.5718   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7412    1.6608   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1811    2.6971   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0923    3.5315   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4891    3.0285    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7441    0.1611    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0634    0.3434    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0431    1.7050    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4873    1.0367   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0071   -0.0963   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3745    1.5603    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4626   -0.5013   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8383   -2.7770   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0365    1.2858    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 23  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9926791
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-59
-35
-81
-54
-60
-74
-69
-44
-66
-4
-53
-5
-14
-64
-13
-75
-73
-50
-57
-48
-31
-15
-61
-56
-77
-36
-49
-9
-2
-65
-22
-70
-28
-37
-71
-43
-3
-76
-80
-68
-42
-24
-67
-33
-11
-21
-17
-27
-72
-16
-29
-30
-40
-63
-41
-55
-6
-10
-45
-38
-20
-7
-25
-23
-47
-18
-79
-34
-58
-39
-51
-8
-46
-62
-78
-12
-32
-19
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-11 0.3
-12 0.3
-14 0.41
-15 0.57
-16 0.37
-18 0.26
-19 0.11
-2 -0.66
-20 -0.15
-21 0.47
-22 -0.3
-23 0.36
-3 -0.84
-4 -0.62
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-7 -0.56
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 5 cation
-1 5 donor
-1 7 acceptor
-3 3 4 14 cation
-3 4 6 21 cation
-5 5 17 19 20 22 rings
-6 2 8 9 10 11 12 rings
-6 4 6 14 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0097788700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.3592
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.9
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17987797544722078648
-11135609 12 18195245753335039779
-12107183 9 16625768465484983907
-12236239 1 15554443011422892752
-12516196 113 18410293627367566361
-12596602 18 16774080682986548891
-12623949 98 17702961239714528870
-12730499 353 18131067139372596166
-12892183 10 17632301133766704665
-13402501 40 18341896303106893959
-13544653 18 18271814505651421793
-13685833 64 18412267255372170731
-13782708 43 18339364041891915422
-14251752 14 15864339239200338199
-14294032 229 16372680736194729813
-14341114 176 17489873743378836835
-14386348 63 18410293601360411675
-15183329 4 13117992293417379527
-15188451 53 16878211001299700440
-15375462 189 16558741283351821170
-15537594 2 16558743516613625724
-15961568 22 17822296833710840012
-17349148 13 15719676463878721040
-1813 80 18259990361775030021
-18222031 100 18260835903380444557
-18335252 114 12540684960395597647
-18785283 64 18198052780350067392
-19141452 34 18343020030023801791
-192875 21 15213022626685790876
-20645477 70 17917712349573474182
-21033648 29 17988625382013617065
-21033650 10 17024885744680654132
-21623969 137 18060137639331710118
-22079108 93 17561074843560063322
-22224240 67 18130779114143524002
-23402539 116 17458338637107340218
-23557571 272 18261955159047084084
-23559900 14 17970909956246064134
-2838139 119 11674872295662260175
-29717793 49 15719390603603530450
-314173 85 18259992561225390697
-34797466 226 18333739034687187492
-4325135 7 18187085091922694468
-4340502 62 17703790348907066934
-5104073 3 17987233335509380842
-5385378 56 12319194896951822301
-621550 34 18343295951607460764
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.57
-13.46
-1.96
-1.5
-11.37
-0.42
-0.03
--6.85
--2.43
-0.29
-0.83
--0.7
-0.15
-2.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-933.286
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9929127.sdf b/data/structure/davis_mol3d_sdf/9929127.sdf
deleted file mode 100644
index 10fa7ccf3fa4405825dccea5919c70e6919b86c2..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9929127.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-9929127
-  -OEChem-10052115113D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.2582   -4.5204   -0.3942 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4857   -3.3650   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1111    1.2932    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1888    1.2114    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1546   -0.6676   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2214    3.2978    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0290    1.4918   -0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2253   -0.1597   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5682   -0.5391   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3490    0.6551    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4597    1.7277    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1784   -1.0837   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8820   -1.9112   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5147   -2.4369   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8457   -2.8468   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7254    0.9247    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8939    3.0423    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0870    2.2606    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7067    0.4575    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1755    0.6186    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6998    1.3229   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0082    0.0440    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9858   -3.8949    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8220    1.9590   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3819    0.1960    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8374    0.9226   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3546    1.7790   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9212   -2.2300   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4718    0.1396    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8191   -1.3576   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2232    3.8903    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1352    2.5403    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6173   -0.5198    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1831   -4.3330    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7091   -4.6798    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4964   -3.1162    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2362    1.2012   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4186    2.4966   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1442    2.6825   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0742   -0.2404    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8998    1.0702   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9929127
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-6
-3
-7
-2
-5
-8
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-11 -0.15
-12 0.12
-13 -0.15
-14 0.08
-15 0.18
-16 -0.15
-17 0.16
-18 0.16
-19 0.54
-2 -0.36
-20 0.09
-21 0.17
-22 -0.15
-23 0.28
-24 0.14
-25 -0.15
-26 0.16
-27 0.27
-28 0.15
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-4 0.03
-40 0.15
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.62
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 4 8 9 10 11 rings
-6 6 10 11 16 17 18 rings
-6 7 20 21 22 25 26 rings
-6 8 9 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-009781A700000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.3107
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17900524972121912330
-10165383 225 18338805618670396076
-10411042 1 17763466115088335142
-10693767 8 17916026755293484534
-10835480 77 18336542725852925669
-1100329 8 18411135810504676650
-11370993 70 18409727382783877817
-12107183 9 17551526444325219129
-12236239 1 17418096503410731241
-12403259 226 17972883557710516903
-12403259 415 18188213104826963013
-12553582 1 17329437146675740931
-12730499 353 18409737257008552449
-12769317 202 18341603811201277232
-12788726 201 17693921291656109614
-13009979 54 17271450084732563562
-13034934 17 18188501267262659763
-13140716 1 18339359790274549922
-13402501 40 18260546731976060797
-13540713 4 18056493978894699100
-13583140 156 16806704326410839228
-13631057 29 17986662887223919287
-138480 1 17979357460863652934
-13911987 19 18339369676635955885
-13955234 65 18339365162582662450
-14787075 74 18130224977663161529
-14790565 3 18195813087747963024
-14955137 171 17973432218656528090
-15927050 60 18340770433528833166
-15961568 22 17313115158543973188
-17138139 8 17557393739076472663
-1813 80 17484809208038162758
-18681886 176 18124587579162949723
-19319366 153 18201714067885599151
-1979834 28 18260559930542300621
-20157964 124 18411416190232597493
-20642791 105 18123461950107039248
-20645477 70 18337107844036376499
-21033648 29 18337939177733071993
-21049683 118 18122881351985306506
-21197605 99 18267031724966942187
-23227448 37 18266458895886574413
-23559900 14 18120087282897400171
-23845131 108 18335983163827036211
-24771750 20 18266762297620956214
-283562 15 17835229422124679006
-335352 9 18412547626753023228
-4340502 62 18340777021707042721
-474 4 18342457045166926816
-5104073 3 18188779345068276993
-59755656 215 18409736131885370196
-621550 34 18261394408570443221
-633830 44 17988094296163964941
-6443956 14 17977668606507676046
-6669772 16 18343308067847580878
-7399639 24 18187644678959024901
-7808743 9 18120091942884701340
-9777508 108 18052815046651566904
-9981440 41 18267296715489496802
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-505.27
-10.78
-4.79
-0.99
-9.53
-5.01
--0.12
--8.86
-0.65
--5.55
--0.24
-1.12
--0.22
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1122.434
-
-> <PUBCHEM_SHAPE_VOLUME>
-272
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/davis_mol3d_sdf/9933475.sdf b/data/structure/davis_mol3d_sdf/9933475.sdf
deleted file mode 100644
index cddd23142c9a3331f2f2eb8705ad134f32531647..0000000000000000000000000000000000000000
--- a/data/structure/davis_mol3d_sdf/9933475.sdf
+++ /dev/null
@@ -1,561 +0,0 @@
-9933475
-  -OEChem-10052115113D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-   -4.1525    1.4786   -1.0838 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9056    1.8143   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2125    0.6496    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1799    3.1992    0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9397   -1.0569   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3141   -1.3573    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4444   -1.2820   -1.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7476   -1.0620   -0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9294   -2.1040   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8528   -0.9591    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5700   -3.1675    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8593   -2.4156    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2998    0.2090   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2201    1.2538   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8689    0.8101   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6102    1.3988   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7562    2.0951    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1673    0.2699   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0009    0.5174   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8602   -0.1920   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7359   -0.0130   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9974   -0.9828    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4448    1.6559    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8923   -0.6599   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9404    0.1804   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2988    0.0257   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4440    0.5454   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4802    0.1072    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0277   -1.4236    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7537   -0.8555    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3039   -0.8709   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8365   -1.6580   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2296    3.8498    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9524   -1.7481   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8683   -2.4931   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9401   -0.4640    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7199   -0.4398    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4599   -3.6912    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8936   -3.9141    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8363   -2.7946    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3691   -2.5431    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2635    0.5816   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4034    0.0711   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5062    2.1933   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1391    1.5082    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9304    0.6726   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5919   -0.1394   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8156   -0.2669   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2694    2.1589    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0914    0.8622   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7829   -2.0480    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2522   -2.1781    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9809   -1.1778    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5930   -0.2295   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4752   -1.9106   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9637   -0.6399    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1653   -2.5368   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9043    3.1996    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7376    4.7054    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3881    4.2508    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 32  2  0  0  0  0
-  8 26  2  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 48  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 26  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 31  1  0  0  0  0
- 25 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9933475
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-14
-76
-243
-149
-184
-189
-128
-47
-42
-225
-94
-4
-206
-131
-61
-78
-238
-153
-87
-12
-268
-180
-147
-244
-100
-104
-275
-138
-48
-43
-155
-203
-140
-135
-59
-191
-211
-255
-79
-117
-253
-236
-175
-234
-141
-276
-95
-25
-250
-248
-245
-35
-99
-10
-105
-33
-123
-125
-270
-241
-44
-58
-181
-251
-112
-118
-62
-210
-197
-262
-216
-16
-134
-247
-158
-192
-65
-199
-23
-145
-273
-108
-70
-71
-198
-249
-97
-182
-98
-194
-17
-221
-109
-19
-56
-222
-242
-226
-132
-60
-233
-265
-45
-195
-217
-258
-84
-36
-21
-92
-86
-228
-162
-101
-1
-160
-96
-69
-142
-227
-90
-215
-230
-66
-129
-187
-91
-232
-82
-53
-64
-148
-190
-235
-214
-41
-256
-113
-121
-77
-57
-263
-34
-186
-207
-80
-114
-30
-137
-106
-205
-231
-136
-267
-143
-18
-166
-240
-188
-110
-266
-37
-88
-83
-51
-144
-72
-274
-252
-171
-85
-26
-15
-277
-272
-269
-146
-151
-201
-156
-120
-176
-46
-102
-127
-237
-167
-209
-111
-259
-52
-139
-219
-5
-115
-154
-163
-164
-55
-116
-126
-229
-218
-193
-9
-159
-178
-173
-152
-208
-204
-260
-177
-68
-3
-220
-239
-63
-7
-224
-29
-133
-202
-39
-271
-74
-32
-213
-183
-261
-40
-168
-73
-122
-172
-38
-223
-174
-254
-11
-20
-170
-200
-6
-13
-28
-2
-119
-150
-161
-27
-264
-169
-185
-130
-31
-103
-75
-22
-257
-124
-212
-67
-179
-157
-50
-196
-107
-246
-8
-54
-24
-89
-49
-93
-81
-165
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-10 0.27
-13 0.27
-15 0.28
-16 0.08
-17 0.08
-18 -0.15
-2 -0.36
-20 0.31
-22 -0.15
-23 -0.15
-24 -0.33
-25 -0.15
-26 0.39
-27 0.19
-28 0.08
-29 -0.15
-3 -0.17
-30 -0.15
-31 0.18
-32 0.47
-33 0.28
-4 -0.36
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.27
-52 0.15
-53 0.15
-57 0.15
-6 0.03
-7 -0.62
-8 -0.62
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-3 7 8 32 cation
-5 5 9 10 11 12 rings
-5 6 21 22 24 25 rings
-6 16 17 18 19 20 23 rings
-6 21 22 27 28 29 30 rings
-6 7 8 19 20 26 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009792A30000000E
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.2299
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319688 67 16845566522235391030
-10674148 151 16081367488383950360
-11409948 35 17749943371754168987
-11456790 92 18270976691219492569
-117089 54 18050292462985557626
-11719270 70 18413393129161283950
-12592606 108 18334295336585265198
-13383668 1 18260824926241543575
-13540713 5 17486762254458809540
-13560911 43 18202286922471754105
-13782708 43 18261678163472979455
-15131766 46 17683814584937043148
-15301273 46 16877941650372490670
-15352257 5 17313105250618650010
-15361156 5 9367341519046238921
-16728300 4 18266170631326288894
-16994733 274 12895078400739289874
-19301679 30 18200316490682518542
-19841028 212 18113334181791661418
-23559900 14 17894915191436636553
-3178227 256 18201730586493330121
-335352 9 17988934421942948220
-3383291 50 18272091582577184534
-3418910 222 11167947995636305363
-4112364 45 12823003258113123482
-439807 62 16443060574768647850
-474113 269 18412543180459896006
-6081469 158 17821444664853595181
-9831232 110 17095248029744839714
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-634.32
-26.38
-2.91
-1.58
-3.08
-1.32
--0.35
--18.65
--1.65
--5.79
--1.49
--0.28
--0.21
--0.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1395.421
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL100102.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL100102.sdf
deleted file mode 100644
index 99d09abce8fbde36d34256c7abf8c6b5a031a624..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL100102.sdf
+++ /dev/null
@@ -1,393 +0,0 @@
-44328638
-  -OEChem-10052115143D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-    1.3391    3.4906    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2240    3.1018   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8757    0.6684   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4823    0.2370    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9777    3.6948   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2790   -1.8947    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6397    0.0636    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1408   -0.2484   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4724   -1.2206    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2763    1.0095   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9813   -0.9702    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1203    1.5847   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4578    1.4678   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2425    0.2325   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0708   -1.0011    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1685   -1.8162   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0196   -1.0246   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8616   -2.2193    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2114    3.0276   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0346    2.8339   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3201   -1.4570    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5287   -3.1522   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6554   -2.7858    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7749   -3.6222   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9249    0.7063   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8542    0.6192    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8611   -0.8933    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9313   -0.8220   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2672   -1.7621   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1626   -1.8769    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4930    1.5593    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5617    1.6213   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1806   -0.4529    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2771   -0.2769   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6108   -0.3103   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9121    1.0273    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1329   -1.3487   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5925   -2.9130    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6821   -2.7333   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0653    4.7042    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0062   -0.8066    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8520   -3.8148   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6184   -3.1715    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0580   -4.6517   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8242   -2.7557    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4637   -1.4379    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 20  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 45  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328638
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-26
-68
-61
-22
-101
-130
-23
-90
-9
-89
-36
-123
-4
-39
-124
-70
-118
-122
-16
-10
-25
-93
-73
-24
-62
-48
-112
-51
-40
-65
-50
-78
-116
-71
-98
-41
-75
-103
-126
-57
-56
-119
-17
-79
-113
-21
-32
-77
-100
-97
-109
-53
-99
-74
-83
-114
-49
-128
-102
-42
-58
-38
-33
-45
-13
-54
-67
-52
-30
-64
-110
-92
-105
-12
-43
-121
-27
-95
-34
-107
-81
-18
-29
-85
-63
-59
-19
-87
-14
-91
-55
-47
-96
-108
-11
-117
-69
-84
-20
-94
-125
-2
-129
-44
-120
-111
-80
-88
-6
-66
-37
-115
-7
-106
-76
-35
-72
-8
-60
-104
-86
-127
-28
-46
-5
-15
-3
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.37
-12 0.11
-13 0.06
-14 -0.2
-15 -0.15
-17 -0.15
-18 0.27
-19 0.62
-2 -0.57
-20 0.62
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.87
-35 0.4
-36 0.27
-37 0.15
-4 0.03
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.36
-46 0.36
-5 -0.49
-6 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-4 7 8 9 11 hydrophobe
-5 4 14 15 16 17 rings
-5 5 12 13 19 20 rings
-6 15 16 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A466BE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-35.0199
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.063
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410575110887648212
-10411042 1 18337954592591314257
-10622 236 17750777871442141754
-11809386 21 18260542286816336818
-12107183 9 18341626940612399403
-12166972 35 17749391503179913678
-12553582 1 18336814394754401651
-12643181 29 18337668620430248054
-12760667 363 18413102879481614687
-13248334 5 17834113421869917017
-13540713 4 18267284564695278080
-13540713 5 18263946443219715340
-1361 4 18337953360754228938
-13631057 29 18408321060784516730
-13911852 28 18267582601603036479
-14420673 8 18409732898039350915
-14429380 30 18336267929054377714
-14844126 61 18337393742639498321
-14866123 147 18411705362012054065
-15042514 8 18411420583678484949
-15250474 111 18044081364348452162
-16120349 21 18341903974118263057
-16992752 21 18411149052146728804
-17492 89 18338514244173791820
-17780758 139 17917714573759560602
-19246450 95 18269575870677462323
-20505436 4 17389102235478186128
-21033648 29 14404091079087243107
-22950370 63 18338521961812771717
-23522609 53 18049759379411539404
-23559900 14 18339913930886660697
-3004659 81 17967809487826586314
-335352 9 18410291407312735725
-3421961 26 18196372756562654633
-397830 11 18201424888824223792
-4409770 3 18263076631428506133
-484985 159 18335693902232158927
-5104073 3 18201998824898209232
-56633871 153 18272091664387148671
-636775 8 18341341003492443286
-77188 2 18338516468661285909
-7970288 3 18337951298172745282
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.25
-18.37
-4.92
-0.69
-47.94
-2.5
-0
--25.23
-2.2
--4.3
--0.25
--0.37
--0.18
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-988.704
-
-> <PUBCHEM_SHAPE_VOLUME>
-258.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL101311.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL101311.sdf
deleted file mode 100644
index 26fc06c48b609034b3dbfc56b79054e1adf17354..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL101311.sdf
+++ /dev/null
@@ -1,469 +0,0 @@
-4475481
-  -OEChem-10052115143D
-
- 53 55  0     1  0  0  0  0  0999 V2000
-   -5.8523    2.9133   -0.6042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.2664    2.6924    0.5885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.3476   -0.3559   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7935    0.8975   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2251    0.3921    1.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3137   -3.0377   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3637    0.5172    0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8115   -1.2588    0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5171   -3.5411    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3489    0.7067   -0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
-    6.5816    0.6254    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4776   -0.5463   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4267    1.5032    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4261    0.2040    2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1999   -1.0161   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2806   -2.2319   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9637   -0.4652   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1316   -2.3575   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1114   -2.9046   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2056   -1.1377   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6082   -2.5916    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0620   -0.8667    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5906    1.6570    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0796   -1.7401    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1614    2.8209   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2166    1.6243    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7461   -3.0789    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4230    2.7410    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3677    3.9376   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9985    3.8976   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7364    1.5863   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2172   -0.1930   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1833    1.5376    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1693   -0.7203    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0415   -1.4103   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4337    1.5453    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9222    2.4716    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2433    1.3679    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0087   -0.6500    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1552   -0.0219    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0716    1.0898    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3114    1.7202   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2271   -2.7068   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9023    0.4790   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1821   -3.8572    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1484   -0.6994   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1910   -4.0328    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3628    0.7021    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0798   -1.4139    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7466    0.7573    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4798   -3.8401    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8007    4.8467   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3924    4.7752   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 21  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 44  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4475481
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-322
-319
-225
-362
-228
-602
-62
-141
-182
-356
-172
-73
-487
-113
-121
-97
-92
-486
-383
-273
-615
-313
-243
-192
-495
-69
-226
-206
-270
-29
-185
-540
-72
-58
-229
-260
-483
-233
-285
-408
-338
-186
-315
-493
-455
-357
-130
-230
-296
-284
-176
-211
-542
-348
-600
-126
-156
-194
-133
-83
-8
-417
-512
-128
-328
-154
-287
-340
-442
-95
-164
-123
-227
-482
-66
-269
-137
-318
-539
-508
-7
-578
-426
-474
-4
-207
-514
-382
-48
-63
-371
-496
-489
-5
-509
-147
-231
-292
-20
-112
-522
-431
-332
-46
-80
-151
-93
-236
-548
-76
-90
-551
-278
-220
-240
-54
-125
-409
-237
-153
-247
-450
-122
-1
-422
-255
-85
-103
-257
-10
-314
-28
-162
-198
-23
-534
-33
-109
-471
-124
-53
-510
-249
-353
-99
-31
-375
-488
-279
-108
-174
-149
-460
-193
-71
-272
-70
-300
-251
-51
-499
-36
-27
-256
-40
-55
-178
-262
-320
-138
-511
-19
-259
-281
-41
-89
-38
-581
-79
-9
-50
-61
-26
-100
-12
-15
-13
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 0.28
-11 0.27
-12 0.28
-13 0.27
-14 0.27
-15 0.08
-16 -0.15
-17 -0.15
-18 0.1
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.72
-22 0.41
-23 0.1
-24 -0.15
-25 0.18
-26 -0.15
-27 0.16
-28 0.18
-29 -0.15
-3 -0.36
-30 -0.15
-4 -0.68
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.6
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 cation
-1 6 donor
-1 7 donor
-4 6 8 9 21 cation
-6 15 16 17 18 19 20 rings
-6 23 25 26 28 29 30 rings
-6 8 9 21 22 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00444A5900000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.8616
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.75
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 57 18058158600127658816
-10290309 65 18270131119043163583
-10319926 262 18411135806462598494
-10670039 82 18265359303382011566
-10864689 126 18128541466331812772
-10939801 23 18122061173000900840
-11135609 187 18121217581384354661
-11370993 70 17758124696579891373
-12107183 9 17899694562203310298
-12596602 18 17386568089093635234
-12788726 201 18189064247128130882
-12838862 33 18410289195536219305
-13402501 40 18201722868152418800
-13561361 72 18341048622844584136
-138480 1 15740792250131323663
-13947947 74 18268989779420053157
-14028597 1 17749101227356583090
-14040221 97 17843397643169713128
-14289278 72 18266171744192525066
-14466204 15 18409452513757103170
-14725015 67 18265610069189905867
-14739800 52 18338787927979542818
-14765038 42 17913516583168836737
-15328684 2 17894909651372209208
-21133410 221 17914866924876140776
-21360443 126 18408602539566000109
-21859007 373 18271528607512927206
-23559900 14 18124327003744391430
-3117164 225 18046339739514539082
-392239 28 18338807817624586251
-44249763 50 17774712160587566334
-469060 322 18266199351107550179
-50150288 127 15982591589533341785
-508706 21 18342450465319493576
-9981440 41 18261965050536336235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.48
-16.2
-5.25
-1.54
-24.96
-0.69
-0.28
-6.02
-5.82
--9.16
-0.15
-3.3
-0.19
-2.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1218.994
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL101683.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL101683.sdf
deleted file mode 100644
index f38d54a2559da7d9d9e82483f54b52837723a5c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL101683.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-9797919
-  -OEChem-10052115143D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -6.2772   -2.3878   -0.0392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8318    1.2882   -1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8606    0.4593    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5398    1.1166    0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0178   -4.4016   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6507    1.8555    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4141    2.4064   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1095   -0.1486    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0766   -1.6383    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7006    2.6857    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2275    3.7876   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7029    1.5664   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5139    4.0669    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2774    4.6179    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6765    0.2765    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4313   -2.1883   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6929   -2.4530    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0659   -0.1969   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3717   -0.0525    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3856   -3.5679   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6801   -3.8210    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1847   -1.0246   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4907   -0.8802    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8972   -1.3663    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3787    0.0692    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9190    0.2549   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0803   -0.1256   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6798    2.3049    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7314    4.2293   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3308    4.7140    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1321    5.6934    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3099    1.4227    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7335   -1.5735   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4086   -2.0486    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5688    0.0209   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0632    0.3206    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6517   -4.0543   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3874   -4.5076    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4909   -1.3969   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0361   -1.1382    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9797919
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-12
-8
-20
-26
-10
-25
-23
-11
-28
-19
-4
-22
-18
-9
-5
-15
-16
-7
-17
-3
-24
-2
-27
-14
-21
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.54
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.16
-22 -0.15
-23 -0.15
-24 0.18
-27 0.4
-28 0.15
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-5 -0.62
-6 0.1
-7 0.09
-8 0.51
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-6 15 18 19 22 23 24 rings
-6 5 9 16 17 20 21 rings
-6 6 7 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0095811F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.3252
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18193287294933859755
-11049842 53 14853260171820504305
-114674 6 18260267498650155523
-11991303 11 17467917815028563900
-12107183 9 18198921214695607737
-12173636 292 9005328435986257104
-12293681 25 18046592699575423013
-12553582 1 18339079289828322662
-12788726 201 17758688741069562682
-12990986 174 17977379430971602010
-13533116 47 18338805632335552283
-13631057 29 18191877713064292278
-13692114 37 17550943028746597488
-13785724 45 18198917928634091191
-138480 1 18410854347937444962
-14251757 5 17475803048439085766
-14844126 61 17543347159855888026
-14863182 85 18263927816320566332
-14866123 147 17618784652864640585
-15142526 21 17266375142939156537
-15422964 175 18338786828420422256
-17492 89 18341334465892361019
-17818456 19 17845387557061939105
-17859628 70 18339081600451993719
-19427546 62 17617095149990311121
-20028762 73 18127126609625396046
-20645477 70 18189606319176986913
-20775530 9 18189062992528357466
-21133410 38 17694242345152755019
-21133410 58 18266716066651686367
-21197605 99 17759807339817741755
-21285901 2 17459454710709453853
-22849339 104 17261046420032617462
-23728640 28 17113815190149476632
-23845131 108 17404576070674622353
-3117164 225 18269005211073446033
-3421961 26 18410854382228728505
-3737641 26 18340497651528077198
-463206 1 18261963950782355547
-5265222 85 15601186150514548950
-5309563 4 18411418367216819502
-613672 6 18122600804600770126
-7097593 13 18343309171274575185
-86090 222 17459206221118877211
-9658208 31 17404305591051910296
-9777508 108 16828118676787646176
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-474.97
-10.14
-6.61
-1.24
-17.77
-0.29
-0.08
--9.31
--0.68
--10.64
--0.17
-0.37
--0.49
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1020.869
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL102301.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL102301.sdf
deleted file mode 100644
index c37161565ea4e1f1efb71a816bd05273afafb049..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL102301.sdf
+++ /dev/null
@@ -1,534 +0,0 @@
-9890746
-  -OEChem-10052115143D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-   -2.1283   -2.7357    2.6969 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4906    2.8194    1.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9928    2.4351    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3326    2.5741    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0609    1.6446   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7898   -1.3113   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7697   -1.1430    1.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0942   -1.0055    0.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3492   -2.5774   -1.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5826   -1.7629   -1.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6131   -1.3062   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5742   -1.8361    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5617   -0.6114   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3915   -1.1312    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0679   -1.4480   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9847   -1.5680    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0503   -0.4444   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3104   -0.6514   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4733   -1.3237    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7772    0.7218    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4351   -0.5544    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2775    0.3359   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7622    1.6918    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5876   -2.6656   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0136    1.4983   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8937    0.6879    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8543   -1.1014   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7763    1.3569   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1922    0.8262   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7486   -0.4030   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1449    2.7502   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7590    2.7824    2.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0608    3.4563   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3467   -2.3412   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8378   -0.7847   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4657   -1.6886    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3866   -2.9154    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4431   -0.7343   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3641    0.4622   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2150   -1.5417    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6438   -0.0735    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9492   -0.2133    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6319   -2.4008    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6557   -1.1017    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8036    0.8945    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2636    0.2012   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8130   -3.5587   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5736    1.1196    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4873   -2.0715   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0785   -0.8174   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8223    3.6622   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1896    2.8712   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8216    2.5949    2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4968    3.7552    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1514    2.0124    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1323    4.0356   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8856    4.1273   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2551    3.0207   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 24  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 47  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 29 30  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9890746
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-156
-23
-38
-117
-112
-188
-144
-212
-55
-43
-67
-31
-160
-6
-94
-169
-158
-99
-100
-71
-179
-133
-134
-197
-104
-231
-157
-114
-220
-167
-97
-216
-22
-142
-40
-108
-191
-186
-45
-107
-196
-35
-177
-12
-194
-149
-209
-230
-105
-119
-42
-141
-52
-138
-93
-178
-163
-183
-59
-110
-126
-135
-172
-121
-184
-57
-213
-171
-37
-58
-174
-13
-185
-224
-11
-193
-36
-154
-102
-19
-146
-68
-115
-84
-192
-62
-65
-15
-130
-18
-168
-122
-159
-87
-30
-199
-103
-106
-20
-198
-64
-101
-78
-10
-74
-32
-201
-86
-210
-48
-132
-189
-205
-29
-56
-95
-98
-120
-69
-182
-143
-70
-91
-217
-2
-28
-109
-219
-180
-123
-79
-229
-1
-82
-63
-136
-26
-89
-124
-80
-77
-165
-111
-155
-175
-128
-140
-116
-161
-206
-215
-204
-73
-187
-176
-200
-75
-39
-118
-49
-90
-225
-50
-129
-46
-9
-17
-21
-164
-181
-221
-66
-127
-85
-60
-150
-228
-81
-41
-218
-195
-47
-76
-4
-54
-83
-208
-152
-147
-139
-88
-148
-16
-53
-203
-125
-34
-166
-25
-113
-51
-27
-173
-222
-3
-211
-202
-14
-162
-61
-131
-145
-190
-8
-153
-214
-33
-24
-151
-207
-44
-92
-137
-227
-226
-96
-72
-7
-223
-170
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.38
-10 -0.62
-11 0.37
-12 0.37
-13 0.3
-14 0.3
-15 0.41
-16 0.5
-18 0.31
-19 0.44
-2 -0.36
-20 -0.15
-21 -0.14
-22 -0.15
-23 0.08
-24 0.47
-25 0.08
-26 -0.15
-27 -0.15
-28 0.08
-29 0.08
-3 -0.36
-30 -0.15
-31 0.56
-32 0.28
-33 0.28
-4 -0.36
-42 0.37
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-50 0.15
-6 -0.84
-7 -0.66
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-3 6 9 15 cation
-3 9 10 24 cation
-5 4 5 28 29 31 rings
-6 17 18 20 22 23 25 rings
-6 21 26 27 28 29 30 rings
-6 6 7 11 12 13 14 rings
-6 9 10 15 17 18 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0096EBBA00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-139.37
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.292
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14490484054383919183
-10835480 77 18412548716778034123
-10883706 89 13190878867762073235
-11386260 185 17917999373874849620
-11409948 41 17059509431187217750
-11475781 23 18260269650576417830
-11991303 11 16630517475633212047
-12342043 65 9799699172989982282
-12522641 126 15697455316896666116
-12539747 72 17968096468914890035
-12717326 69 11458722585748885353
-13782708 43 10591773051513887766
-13878862 14 18201997738155165208
-14344974 204 10231458732550018909
-14556957 393 16486986080966283985
-15082195 135 17917149407560920522
-15183329 4 17917992746465647763
-15276724 80 18267303132560942581
-15350500 55 18263365940451730276
-16994733 274 18337385036661589728
-18335252 114 17989491823304485668
-19304671 126 18338237055695411127
-20028762 73 12751229286350827039
-21033648 29 17967257519751347067
-21424621 283 18040998419500666851
-21781055 127 16588031187175057750
-21814621 53 18261123958337659347
-22033318 11 14129612186994227655
-23081809 10 16630537197844141395
-23516275 100 18263356039703950260
-23522609 53 16055501490099017491
-24771293 8 17895475924553833692
-249057 25 16988013699758832306
-2748736 6 17894907451831456129
-3504750 166 9655576306419527251
-3663271 9 12252192866005330799
-3918712 181 18113613491108289997
-4169191 19 18342187694983522513
-44880568 143 18412268316144398189
-504579 68 17132120155806842399
-5104073 3 12179841663840254967
-59682541 52 17846776295522835467
-6376802 90 18263370342071146219
-6712543 237 10737291226034994625
-9555976 147 15937260060686122314
-999808 66 9799696987167788985
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-634.59
-25.8
-3.66
-2.14
-28.77
-1.87
--0.77
-23.67
-10.45
--2.78
--0.56
--0.33
--0.75
-4.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-352.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL102346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL102346.sdf
deleted file mode 100644
index 9b30091baf6c65f00b4522e90400dedbaa2a6620..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL102346.sdf
+++ /dev/null
@@ -1,521 +0,0 @@
-10907042
-  -OEChem-10052115153D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-    1.8429    0.0665   -2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3556    2.6223   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6574    1.2126    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2264    0.0074    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6002   -0.8072   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1160    0.4252   -0.8702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7478   -2.8045    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9672    1.0017    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1258   -2.8022    0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8077   -0.2441    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8392   -1.2317   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8882    0.8696    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9411   -0.0949   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7925   -1.4626    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2868    0.4626   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0192   -0.7585    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1746   -1.4833    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0822    0.6204   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3817   -0.7909    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3019    1.2869   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9154   -3.3912    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4527    0.5802    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3072    0.7487    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0597   -0.1993   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8647    1.4494    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3784   -0.4483    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1834    1.2004    1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9402    0.2515    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1784    3.5049    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4324    1.2665   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1796   -0.0846    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1828    0.8542   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1032   -1.1132    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1423    0.7610   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0627   -1.2063   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0823   -0.2692   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2100   -1.0448    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4594    0.1644    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5187   -1.5155   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2346   -2.1108   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2583    1.1955    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4816    1.7334   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5501    0.7409   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3254   -0.4396   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1946    1.1898   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4831    1.6770    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2933   -1.3278    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8828   -4.4536    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6675   -0.8020   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2855    2.1912    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9349   -1.2149   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6158    1.7487    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1892    3.3644    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2542    4.5325    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9576    3.3421    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8910    1.8018   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3586    1.8059   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6859    0.2569   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4770    1.6792   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0888   -1.8437    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1610    1.4937   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7948   -2.0084   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8301   -0.3411   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 48  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10907042
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-131
-170
-49
-93
-99
-133
-24
-157
-175
-34
-140
-132
-159
-36
-105
-113
-22
-192
-184
-41
-163
-44
-46
-141
-167
-13
-149
-91
-185
-189
-130
-27
-153
-121
-86
-128
-28
-70
-139
-190
-39
-51
-148
-19
-183
-171
-142
-69
-82
-76
-123
-96
-12
-162
-33
-127
-186
-63
-81
-124
-45
-58
-187
-182
-104
-30
-55
-98
-137
-150
-78
-77
-17
-172
-61
-95
-155
-188
-26
-29
-165
-109
-85
-174
-64
-88
-23
-176
-89
-21
-102
-47
-118
-79
-116
-160
-38
-54
-16
-114
-84
-152
-134
-31
-164
-65
-151
-181
-7
-112
-35
-179
-18
-178
-100
-108
-11
-57
-191
-173
-87
-5
-180
-117
-37
-20
-101
-67
-3
-103
-10
-56
-62
-119
-9
-48
-72
-68
-97
-83
-25
-135
-73
-43
-2
-166
-161
-8
-145
-158
-120
-156
-71
-125
-32
-154
-15
-66
-94
-110
-50
-169
-4
-177
-42
-168
-6
-146
-52
-75
-80
-126
-122
-107
-14
-129
-60
-40
-53
-106
-90
-144
-74
-92
-138
-59
-143
-115
-147
-136
-111
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.57
-10 0.37
-11 0.37
-12 0.3
-13 0.3
-14 0.41
-15 0.69
-17 0.31
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 0.47
-22 0.08
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.08
-29 0.28
-3 -0.36
-30 0.28
-31 0.08
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.17
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.84
-50 0.15
-51 0.15
-52 0.15
-59 0.15
-6 -0.66
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 8 donor
-3 5 7 14 cation
-3 7 9 21 cation
-6 16 17 18 19 20 22 rings
-6 23 24 25 26 27 28 rings
-6 31 32 33 34 35 36 rings
-6 5 6 10 11 12 13 rings
-6 7 9 14 16 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00A66DA200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-158.0564
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.061
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 13045944603436645951
-100830 39 18410854339859863137
-10299344 5 17822008722861105514
-10533779 47 16988298542169511030
-10580692 12 18335139778726856515
-10666366 153 17989490715182090416
-10674148 151 18334852827925001608
-11103572 155 18260824857115826658
-11443803 9 12463569573887855364
-12013929 2 18342738485984443496
-12133447 93 18410582760603113158
-12144603 126 17821450158100851020
-12539745 222 18411422839079199507
-12539747 363 17458343052608814420
-12841400 136 17418375813523309984
-13811026 1 17274824640790153720
-14117953 113 17346600785626663604
-14675019 173 18343863342779463656
-15021287 119 16732703853051958221
-15183329 4 15140950777445633786
-15289351 153 17418094274617857298
-15301273 46 18202283611420882732
-15392192 29 17023190443611031346
-15510794 2 18202567275997880678
-15980000 95 16950284009912698332
-18335252 98 10953456314833748633
-18365409 1 15140972802940326882
-19611394 137 18202001057479603232
-19841028 212 18335981949200806194
-21403212 168 16200432468905552116
-21591340 7 13614520758163242884
-21772524 286 18263645057096763916
-21792938 703 15937544838724733163
-21792961 116 17561087973760435832
-22164985 6 14273454795534910850
-23522609 53 17459490933878495020
-335507 130 15791730806774281158
-3504750 166 18267860773982648399
-3525247 94 14117798011884499236
-3552219 110 16805322176445300900
-397638 26 17774718753230600382
-397638 5 14477244856111535986
-4353968 344 18130780197298462719
-439807 62 18412545385007155470
-45270241 37 18411425047367752972
-4625314 4 18409732893923179380
-5028188 123 18260831544558689126
-5219985 9 17022899064845723460
-5381727 24 16917062283496133023
-6009941 240 18411417332651687539
-6081469 158 17275386495832830856
-6691757 9 18408608063827281579
-9663363 56 17489867130305438256
-9937071 3 17989207016024640286
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-692.48
-36.85
-2.49
-1.45
-43.06
-0.42
-0.24
--2.22
-1.06
--7.18
--0.68
-2.16
--0.17
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1511.779
-
-> <PUBCHEM_SHAPE_VOLUME>
-372.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL103055.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL103055.sdf
deleted file mode 100644
index 4f7f90c16c8078d2e19e6831463aab8ef6ac435d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL103055.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-10207821
-  -OEChem-10052115143D
-
- 70 75  0     0  0  0  0  0  0999 V2000
-    1.9826   -3.0696   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9467    0.9487    2.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0700   -0.8329   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8477    3.4125   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9405   -2.7413   -1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3154    2.2483    1.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9755    0.0232   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8307    1.4209   -0.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2255   -1.0910   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3951    1.7885    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0139    0.0850   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6578    1.3269   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8054   -1.8612    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3350    2.2997   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0020   -2.8972    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7245    2.5988    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6999   -1.6677   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9765    1.7868    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1496   -3.5499   -2.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1276    2.3042    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4266    0.1235   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8255    2.2148   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2350   -2.9504   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9143    1.0139    3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8519   -0.8211   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5748   -0.3328    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0256   -1.7751    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1705    2.5292   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4098   -3.8434    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9357    3.1316   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1759   -2.2872   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5862   -0.3230    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0017    0.1284   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4369   -2.7135    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0362    3.0524   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6403   -3.7322    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0724    3.3505   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4282    0.7016   -2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7715   -1.3874   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4732    1.4714    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7041   -3.6017   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0874   -4.5619   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4450    2.4779    3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7898    3.1720    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7569   -3.5076   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1493   -1.9048   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3760    1.0185    4.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2546    0.1418    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3359   -0.3618   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0694   -0.7948   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3445    0.4157    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0789   -1.3050    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6466   -0.9866    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9708    2.3027   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7606    1.7543   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2166   -4.6414    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7537    3.3646    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7190   -2.3976   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7967   -2.7199   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8467   -1.1250    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1300   -0.4794    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7879    0.8154   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4881   -0.8339   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6046   -2.6447    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1631    3.2300   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1895   -4.4529    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0000    3.7674   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7660    0.0018   -3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8943    1.6360   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2472    0.9251   -3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 22  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 27  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  2  0  0  0  0
- 15 29  2  0  0  0  0
- 16 30  2  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 31  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 34  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 38 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 38 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10207821
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-37
-7
-40
-39
-36
-9
-14
-23
-22
-38
-4
-30
-34
-10
-21
-20
-2
-43
-13
-24
-29
-26
-19
-25
-17
-11
-42
-12
-6
-33
-18
-35
-32
-5
-28
-27
-8
-15
-31
-3
-41
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.56
-10 -0.05
-11 0.06
-12 0.06
-15 -0.15
-16 -0.15
-17 -0.3
-18 -0.3
-19 0.26
-2 -0.56
-20 0.26
-21 0.62
-22 0.62
-23 0.28
-24 0.28
-25 0.27
-26 0.27
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.28
-32 0.28
-33 0.27
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-39 0.15
-4 -0.57
-40 0.15
-5 0.05
-53 0.15
-54 0.15
-55 0.37
-56 0.15
-57 0.15
-6 0.05
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.81
-8 -0.49
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 8 donor
-5 5 9 13 15 17 rings
-5 6 10 14 16 18 rings
-5 8 11 12 21 22 rings
-6 13 15 27 29 34 36 rings
-6 14 16 28 30 35 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009BC24D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.8159
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.15
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 17843674719935329822
-12156800 1 17896316003251407482
-133893 2 18192133929559770621
-13402501 40 18130775734146602234
-13726171 33 18118432702544787356
-13761468 95 14954672217516501494
-14725015 67 18196356220807099195
-19319366 153 16443337668071569416
-19930381 70 17702372962417836395
-20764821 26 18125443257096450663
-23559900 14 18272081742733301893
-35225 105 17833224750818886186
-469060 322 16603284530495852490
-57527585 103 17686668646539496923
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-738.62
-7.67
-5.57
-3.14
-1.41
-1.58
--1.57
--1.78
-2.67
--1.23
-0.49
-1.89
-0.81
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1627.264
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL104067.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL104067.sdf
deleted file mode 100644
index 33c9dce7fec94f4960bcfbed8b066b6c1199d78a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL104067.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-11048367
-  -OEChem-10052115143D
-
- 61 64  0     0  0  0  0  0  0999 V2000
-    2.9441   -1.3349    1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6890    2.9380    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2136    1.9775   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5876   -1.0807    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0876   -0.4266    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1984   -0.3268   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0767   -2.8221   -0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4258   -2.3925   -0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7043   -0.5864   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9258   -1.7141    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3965    0.2906   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1961   -0.8235    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8828   -1.5058   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4613   -0.7330    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9690   -0.5985   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2396   -1.0975   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7863    0.7575    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5839   -0.0334   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3092   -0.2055   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7650    0.8530   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8729    1.6266    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3070    0.5435   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3344   -3.1842   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1356    1.1443   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1831    0.2681   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3400   -0.0475    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5467    0.5568   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7037    0.2413    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1310    2.1107    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6361   -0.3334   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3863    3.8274   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9418    2.1108    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2651   -1.4421   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2728    0.0002   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6479   -1.8949    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5180   -2.6846    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0415    1.1912    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0673    0.6339   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2177    0.0941    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7400   -1.3473    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7188   -0.2515   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8082    1.1530    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0441    1.0624   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3054   -0.5651   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4910   -4.2262   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6015    0.2818   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9227   -0.2412    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0008    0.7903   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2760    0.2325    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9605    1.9708    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1879    2.3627    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5346    2.9703   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4036   -1.2321   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6982   -0.1062   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4848   -0.5707    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4468    3.5395   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2746    4.8346   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1986    3.8365   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2991    2.5092    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7647    2.8110    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3595    1.1459    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 21  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 45  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11048367
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-21
-7
-55
-37
-15
-53
-40
-30
-51
-28
-64
-20
-41
-43
-45
-39
-11
-27
-10
-32
-4
-22
-38
-62
-19
-25
-12
-16
-54
-2
-33
-56
-47
-57
-36
-3
-58
-49
-9
-46
-44
-23
-13
-18
-50
-34
-8
-35
-52
-5
-60
-63
-6
-42
-24
-48
-14
-59
-29
-26
-17
-61
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.37
-11 0.3
-12 0.3
-13 0.41
-14 0.69
-16 0.31
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.36
-20 0.14
-21 0.08
-22 -0.14
-23 0.47
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.36
-31 0.28
-32 0.28
-4 -0.84
-41 0.37
-42 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.66
-6 -0.55
-7 -0.62
-8 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-3 20 29 30 hydrophobe
-3 4 7 13 cation
-3 7 8 23 cation
-6 15 16 17 19 21 24 rings
-6 18 22 25 26 27 28 rings
-6 4 5 9 10 11 12 rings
-6 7 8 13 15 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00A895AF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.6717
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.984
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13045944620949071106
-100830 39 18411699872195153645
-10411042 1 17980477086736549167
-10454371 7 18342460330986278480
-10670039 82 18410006646311373469
-10906281 52 17748837323544675842
-11135926 11 16877655777713467466
-11181472 205 18334300851950748004
-11315181 36 18260263088404459879
-11456790 92 16081078295720527756
-12082328 90 18412823616471402222
-12089408 11 18333730243770015958
-13690498 29 17987228009987992463
-13726171 33 18122629354245854649
-13885169 127 18412544327833128294
-13914758 101 18408606959915087314
-14294032 229 18114456761224716268
-14856354 85 18339078293686457047
-150020 25 17775569750077607336
-15183329 4 18273215283481071850
-15198563 99 16343434916485869168
-15419008 47 17489585675432642632
-15419008 91 17631716271280504072
-15461852 350 18341898532648101214
-15604295 49 18271801398066291336
-1577012 14 18187077352254639426
-16728433 281 18059583421116075824
-16989713 51 17488171789584682983
-17913733 40 14779263090130513336
-20505436 4 18261107436278784835
-20771845 165 18128263294342949031
-21095123 145 12973609941180051794
-21298829 104 18186802487617374538
-21756936 100 18040720273197548235
-21792961 116 17203614770549459138
-23081809 10 18114174246807670178
-23559900 14 17846210094421615627
-23576562 1 16701437092274711249
-255183 313 14418142828620296811
-3178227 256 14779266419790340100
-3711267 37 18337121085305499441
-4073 2 18333171674019410698
-4098825 35 18411699842868679022
-4107672 100 18201998862983202318
-44280117 145 18196934585746253726
-44555599 121 17968384532772242140
-445580 204 18333450937081772880
-445580 37 18411983567669300080
-44802255 64 17989205962480910055
-44880568 143 18130508629851220632
-4516262 110 18041269973145140951
-5265222 85 18057883734952732806
-57527295 17 16056319406970876223
-5758199 1 17822008714244843066
-5911458 16 18040722454555728604
-5937810 71 17917438600594486024
-59567204 34 18412262827029033057
-6201320 215 18340762625362568192
-636775 72 18335701676498348720
-6475588 51 18408037420871021700
-99344 41 18411138031261134254
-9962374 69 12751232607009464354
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.03
-28.82
-2.93
-1.26
-46.3
-1.05
-0.19
-15.27
--2.87
--7.68
--0.27
-0.91
--0.26
--1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1320.183
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL104264.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL104264.sdf
deleted file mode 100644
index 2acbab250d0a1ea8af1907ef2bda683e9e0f0af1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL104264.sdf
+++ /dev/null
@@ -1,405 +0,0 @@
-449241
-  -OEChem-10052115143D
-
- 47 49  0     0  0  0  0  0  0999 V2000
-    5.8465   -2.0343   -0.3294 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9396   -0.6596    0.4995 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0645   -0.5004   -0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0260   -1.6093    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5121    0.8700    1.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4582    3.5416   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2125   -2.0502    1.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5202   -1.0797   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2133    1.9816    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2851   -1.3999    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7765    2.4356    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1940   -1.7254   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6691   -1.0825   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3551   -1.7250   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1042   -1.4062    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5889   -1.4044   -2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0943    4.0059   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0177   -2.0383   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1460   -1.7337    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9036    2.9126   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7487    2.4647    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7325    1.3848    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1288    1.0390   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2441    0.7342    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0606    0.0158   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1760   -0.2888    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5841   -0.6482   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9082    2.7974    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3879    1.6991   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2642    0.9812    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1227    1.5768    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6413    2.7376    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6105   -0.8351   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1069    4.3118   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4784   -1.9726   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8610   -1.1366    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7062   -1.4045   -3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0093    4.4321    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1113    4.8188   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8937   -2.3070   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3293   -1.7399    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8884    2.4853   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7121    2.9048    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7643    1.5413   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9337    1.0004    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3712   -0.2498   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5730   -0.7971    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-449241
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-28
-84
-105
-18
-140
-126
-38
-15
-154
-95
-122
-44
-136
-31
-77
-61
-26
-118
-10
-33
-101
-145
-148
-149
-25
-128
-67
-150
-80
-47
-132
-120
-123
-8
-12
-7
-40
-142
-113
-114
-75
-86
-6
-81
-46
-129
-57
-59
-42
-96
-48
-58
-11
-32
-1
-152
-94
-73
-60
-107
-68
-21
-74
-141
-153
-155
-34
-109
-104
-93
-3
-51
-64
-156
-91
-35
-83
-134
-50
-63
-24
-39
-23
-37
-89
-78
-66
-45
-9
-97
-17
-49
-139
-137
-116
-76
-144
-133
-130
-43
-87
-111
-92
-72
-53
-108
-29
-69
-98
-20
-5
-52
-62
-131
-121
-27
-100
-70
-55
-112
-99
-41
-19
-71
-106
-124
-14
-103
-82
-117
-36
-54
-79
-85
-65
-102
-138
-119
-135
-13
-125
-90
-110
-88
-143
-56
-151
-146
-4
-22
-147
-115
-30
-127
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.11
-11 0.27
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.41
-18 0.16
-19 0.16
-2 1.45
-20 -0.29
-21 -0.18
-22 0.03
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.11
-3 -0.65
-30 0.42
-33 0.15
-34 0.36
-35 0.15
-36 0.15
-37 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.91
-6 -0.9
-7 -0.62
-8 -0.01
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-6 22 23 24 25 26 27 rings
-6 7 10 12 15 18 19 rings
-6 8 10 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0006DAD900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.5542
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.79
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 18337103454917260588
-12156800 1 16598791002667342800
-12422481 6 18128563525462738961
-12539773 59 17627815306861704953
-12553582 1 18193552492226689300
-12788726 201 18335995215863789556
-13165053 137 15171083563631497046
-14251751 93 18265614278078494260
-14251757 17 17627802911754718430
-14279260 333 18044091251484681546
-19930381 70 17473542928857387027
-20905425 154 18122911932036713588
-21857420 4 15903990067380431071
-238 59 16466401359004067140
-3052486 1 18263077739376755964
-35225 105 18337398145134393084
-392239 28 18042426715117087579
-508706 21 18266465295366681629
-6438718 38 18272087167434518116
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.76
-9.16
-3.93
-1.88
-5.91
-4.31
--0.38
--3.22
-0.54
--0.58
--0.41
--0.63
--1.24
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1124.18
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL104466.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL104466.sdf
deleted file mode 100644
index c37e956334e1857699b85e4d854068d6f19feef1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL104466.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-9796455
-  -OEChem-10052115143D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    6.5075   -0.2578    1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2279   -1.9748   -0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2372    0.4186    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3373    0.8333   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1506   -0.1206   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8570    2.2692    0.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9744   -0.3621   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1441   -1.3976    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3096    0.0022   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5590   -0.7094    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2368   -1.0268    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3858    0.3747   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9802    0.9296   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4540    2.1097    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1632    0.0188   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6735    1.2289    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0384   -1.0382   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0402    1.3375    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4044   -0.9192   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9074    0.2738    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4396   -2.8963    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0507    0.9065   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3390   -0.7906   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4106   -2.3593   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2043   -1.5637    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1760    0.8301   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6636   -0.8575   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9574   -1.6220   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9192   -0.1660    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3838   -1.8458    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3392    0.5397   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1481    1.3324   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9268    1.5181    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3412   -0.0838    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0741    2.9745    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6497   -1.9771   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4413    2.2712    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8948   -2.3925    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4951   -3.3639    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1216   -3.6758    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7299    1.9095   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0836    0.9604   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0099    0.2275   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 20  2  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9796455
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-35
-26
-5
-28
-17
-9
-12
-30
-27
-21
-18
-20
-4
-15
-6
-34
-32
-19
-16
-13
-31
-7
-29
-2
-33
-24
-14
-10
-11
-8
-3
-25
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.68
-10 0.28
-13 0.41
-14 0.16
-15 0.31
-16 0.31
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 0.08
-21 0.28
-22 0.28
-3 -0.36
-33 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-4 -0.87
-5 -0.62
-6 -0.62
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-3 4 5 13 cation
-6 15 16 17 18 19 20 rings
-6 5 6 13 14 15 16 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00957B6700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.7803
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.787
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17632001015133255202
-10354089 29 12967121710379843542
-10803635 8 18113894945105113989
-10906281 52 18129398020597410333
-11045515 52 17748825211193784340
-11552529 35 13685711983755915476
-11796584 16 18335423465036854503
-11809386 21 18187927339500079875
-12107183 9 17615687332792925768
-12236239 1 18040719155756672212
-12516196 113 17775846808904862729
-12596602 18 18335700576853949466
-12616971 3 17531252755093374662
-12788726 201 18337963276757062264
-13533116 47 17967812713842742338
-13583140 156 14189565356284974671
-13862211 1 18342737403947947757
-14251752 14 17676763189292058317
-14251764 18 18411703197279847811
-14341114 328 18408890620560607594
-15196674 1 18341617074344838037
-15788980 27 17167861958984944958
-17349148 13 17748829592761246498
-17857418 61 18333729117718282162
-1813 80 17822585910251279668
-18785283 64 17273401980345036320
-200 152 17095525072014295604
-20374829 77 18410575102096298677
-20511986 3 18114450228341490582
-21033648 29 16056308428169097178
-21267235 1 18341344343683976887
-21315763 178 18187639206933429810
-22061861 79 15213018233008171506
-22224240 67 17203596091736656486
-23366157 5 18119531195822319541
-23402539 116 18410853269742463335
-23536379 177 16805606945239732101
-23557571 272 17845669035948520588
-23559900 14 18342734160979120745
-23622692 118 17844234332678498215
-26918003 58 18411980260708045013
-300161 21 18333731316583321310
-3004659 81 18334584546618474988
-3009799 131 18272641313032335805
-314173 85 17988929963370930713
-335352 9 18413108364793239661
-339767 52 18412822477872116462
-3411729 13 18058159721736803520
-439807 62 17677616526612295187
-5104073 3 18271533112421638617
-54446538 1 10375866372789244898
-67856867 119 18263084465121773844
-7226269 152 17917714540196849089
-8863177 126 17900835056530480683
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-420.2
-14.52
-2.11
-1.05
-6.04
-0.59
-0.06
-3.95
--1.31
--2.61
--0.42
-1.24
-0.08
--0.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-895.974
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL106966.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL106966.sdf
deleted file mode 100644
index 3772f335db2e50c5690cfb9ce309d51ba19387b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL106966.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-10905857
-  -OEChem-10052115143D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    3.2257   -1.3327    1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4272    2.9136    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9373    1.9505   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2909   -1.0721    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3727   -0.4129    0.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7596   -2.8082   -0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4932   -0.2707   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1088   -2.3886   -0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1270    1.1960   -0.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6361   -1.7293    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4009   -0.5443   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4733   -0.8439    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6869    0.3259   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5795   -1.4987   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7480   -0.7104    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6728   -0.6002   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9358   -1.1004   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5041    0.7484    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0125   -0.2170   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5974    1.6091    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0115   -3.1722   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8528    1.1255   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8767    0.0346   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4856    0.3712   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6211   -0.0029    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8472    0.6721   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9828    0.2981    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5958    0.6355   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1205    3.8321   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6788    2.0474    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9907    0.9444   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2175   -2.6885    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3649   -1.9358    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0504   -1.3830   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9665    0.0562   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0479    0.0592    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0132   -1.3833    2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3630    0.6940   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2372    1.2115    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5319    1.1447    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0221   -0.1767   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0031   -0.5778   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1573   -4.2086   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9132    0.4033   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1954   -0.2243    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3108    0.9335   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5524    0.2728    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1739    3.5637   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0211    4.8294   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9253    3.8533   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0920    1.0720    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5056    2.7453    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0474    2.4305    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 31  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 43  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10905857
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-21
-36
-7
-6
-32
-29
-42
-9
-49
-48
-40
-33
-15
-44
-17
-11
-31
-37
-30
-8
-39
-5
-27
-24
-35
-23
-20
-28
-12
-13
-18
-14
-22
-34
-26
-41
-38
-3
-46
-47
-4
-45
-19
-25
-16
-2
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 0.37
-11 0.37
-12 0.3
-13 0.3
-14 0.41
-15 0.69
-17 0.31
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 0.47
-22 0.08
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.07
-29 0.28
-3 -0.36
-30 0.28
-31 0.48
-4 -0.84
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.66
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 7 donor
-1 9 acceptor
-3 4 6 14 cation
-3 6 8 21 cation
-6 16 17 18 19 20 22 rings
-6 23 24 25 26 27 28 rings
-6 4 5 10 11 12 13 rings
-6 6 8 14 16 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00A6690100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.4656
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.985
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13190344582367709578
-10087517 78 18333730208498057621
-10165383 225 18131636652405110057
-10411042 1 17980757462143616287
-10454371 7 18342461439172230336
-10670039 82 18411131450954050381
-10906281 52 17749399174091957946
-11135926 11 16877654678407561498
-11181472 205 18333736806870388948
-11273773 42 18113898268861428146
-11315181 36 18187079594338357031
-12082328 90 18413106191128474310
-12236239 1 18114177536267263419
-12838863 1 10809644635988217793
-13690498 29 18058723753478625319
-13726171 33 18122629354156190337
-13885169 127 18413108377414176526
-14294032 229 18187077313900997596
-14856354 85 18339641247792407919
-150020 25 17704355485832298240
-15183329 4 18131071515590732834
-15198563 99 16343433817032276672
-15419008 47 17418089936231682840
-15419008 91 17560221631548954536
-15604295 49 18199462333494345568
-1577012 14 18187078456208895026
-16989713 51 17559949008073125503
-16992828 155 17823408306553549357
-17913733 40 14851601059849795504
-20505436 4 18261670386174177347
-20609170 92 17918004858574279206
-20771845 165 18128544773482693231
-21033648 29 17274522304867168787
-21095123 145 12901551247851983674
-21756936 100 18113340821378363211
-21792961 116 17203615878651034526
-23081809 10 18186512220700574322
-23522609 53 18040729047752631788
-23559900 14 17846208994814990331
-23576562 1 16701435992705067681
-255183 313 14490481897397532593
-335352 9 18342450449120657085
-4073 2 18260269655257053186
-4098825 35 18339924819076889294
-44555599 121 17968384537151637972
-445580 204 18334013891472605768
-445580 37 18412829088238235152
-44802255 64 18060418023497686599
-44880568 143 18060137686681956184
-4516262 110 18041269972997428439
-5265222 85 18058446689343500758
-57527295 17 16056603085170857759
-5758199 1 17894347783322733186
-5911458 16 18113343002973959396
-59567204 34 18412262826849710997
-6201320 215 18341324480241760408
-636775 72 18335421301165160644
-68570916 9 9367336055790193122
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.47
-26.38
-2.9
-1.29
-46.47
-0.79
-0.26
-15.34
--3.86
--7.83
--0.38
-0.99
--0.31
--2.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1277.45
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1076721.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1076721.sdf
deleted file mode 100644
index 9fda6cbfc5118b5444c3ef77400e15dfbc02ca6f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1076721.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-135685787
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -4.7822    2.4240    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0838   -3.2761   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3146   -2.9898    0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2092   -3.7788    0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1968   -0.4603   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4223   -0.7125   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2875    2.2405    1.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9414   -1.6696    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9438   -0.5994    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3971   -1.5529    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9435    0.2970    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8977   -0.4796   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9075   -2.9581   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8971    1.3132    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8516    0.5364   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8512    1.4328    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1613    0.4832   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4996    1.0919   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7282    2.4886   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5755    1.0922    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2314    2.2742   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5977    2.8030   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2193   -3.3205    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2101    0.2169    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9102   -1.1688   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2814   -4.7874    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8926    2.0080    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5629    0.5722   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1980    0.6521   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2401    2.6927   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3558    1.5916   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3916    3.3346   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3415    0.6631    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5064    2.7661   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1691    3.7235    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135685787
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-7
-23
-4
-8
-24
-20
-3
-27
-1
-11
-28
-26
-31
-17
-13
-32
-12
-6
-25
-10
-5
-18
-14
-29
-21
-9
-16
-30
-22
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 0.19
-11 -0.15
-12 -0.15
-13 0.62
-14 -0.15
-15 -0.15
-16 0.08
-17 0.18
-18 -0.15
-19 0.28
-2 -0.57
-20 0.16
-21 -0.15
-22 0.16
-23 0.4
-24 0.15
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.15
-3 -0.52
-33 0.15
-34 0.15
-35 0.15
-4 -0.41
-5 -0.17
-6 -0.18
-7 -0.62
-8 0.07
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 acceptor
-5 3 4 8 10 13 rings
-6 7 17 18 20 21 22 rings
-6 9 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0816669B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.3291
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-42.202
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18272092720542798240
-10615611 76 17242465055812443204
-10928967 22 9583524234592067436
-10937287 8 18410576201359863631
-11370993 144 13913137142436138372
-12107183 9 18335404787173319360
-12173636 292 18267585899916581774
-12403259 327 15864081969968698209
-12633257 1 15647061494465109413
-12769317 202 18341320090141384521
-12788726 201 17829881388987954458
-13134695 92 17685496446758661311
-13140716 1 18335419032609837562
-13583140 156 17023457689355653008
-13590594 115 17618793452867241930
-13878862 14 17973425630234523557
-13965767 371 18114169844429099404
-14123255 52 18411139142728683608
-14142880 1 18116145748196431135
-14251764 75 18410866481115360425
-14468879 13 18260275144045279441
-14767858 380 18197479918060045975
-14848178 96 18412547591433597856
-15342168 16 18335140865137213829
-15352361 1 9295290534092859773
-16988056 13 17832699072101120940
-1741750 31 18338799039054382978
-17834072 32 18336549403630148764
-17980427 23 17912048734739943674
-1798214 55 18410859875523671960
-19784866 34 18412822473967617281
-20510252 161 18053671557641333914
-21304303 282 17770750658810660326
-21860390 5 17984706619224080542
-2255824 54 18124597479273283951
-22950370 63 9367349274939621325
-235170 7 15841556300967624668
-23559900 14 18124590891041235643
-283562 15 18048313637226395979
-341906 21 18196645422983635984
-394222 165 18262227833609685619
-4028521 119 18059297659666323216
-43658 37 18411698751535080843
-469060 322 17975432509321733571
-474 4 18337953377062861107
-5048184 11 18410298042219575644
-6034566 193 18189631586369752589
-6327066 14 18335137626305117972
-6328613 192 18336269050700361412
-633830 44 18342737390498758311
-67856867 119 18267293253830037395
-7064713 232 18262232330582842932
-7808743 9 18192437587546907284
-84936 182 18272366417222349064
-9981440 41 18338791320676717746
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-10.63
-4.26
-1.11
-1.75
-3.09
-0.03
--14.05
--1.37
--0.75
--0.18
--0.25
--0.63
--0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-911.662
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1080902.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1080902.sdf
deleted file mode 100644
index ceb3cf50aa5da59ab2d98a3845015b3323554c6f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1080902.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-135934877
-  -OEChem-10052115143D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -4.6810    3.1504    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8354   -3.8656   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7933    1.7104    1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4208   -2.8755    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5013   -3.8750    0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5425   -0.9323   -0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6854   -1.4357   -0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7868   -1.6635    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5440   -0.4068    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4588   -1.8307   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3141   -0.0835    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4925    0.4650   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2466   -3.3087    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0325    1.1118    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2108    1.6601   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9807    1.9836    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6485   -0.4240   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2502    0.1488    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2074    1.1510    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0037    0.0054   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5625    1.5806   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9607    1.0077   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5823    3.9952   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7626    2.7312    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3583   -2.9946    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3633   -0.7497    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9003    0.2271   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7767   -4.8442    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6299    1.3589    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1266    2.2905   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9763   -0.1842    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5410   -0.4356   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2975    2.3541   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2367    1.3412   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9894    3.5103   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5573    4.3507   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2010    4.8774   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1248    3.0631    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3176    3.6043    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6292    2.3453    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 19  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135934877
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-18
-23
-27
-2
-25
-5
-14
-4
-6
-3
-12
-19
-17
-15
-26
-21
-8
-10
-24
-9
-16
-22
-13
-7
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 0.19
-11 -0.15
-12 -0.15
-13 0.62
-14 -0.15
-15 -0.15
-16 0.08
-17 0.18
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.28
-24 0.28
-25 0.4
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.52
-5 -0.41
-6 -0.17
-7 -0.18
-8 0.07
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 4 5 8 10 13 rings
-6 17 18 19 20 21 22 rings
-6 9 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A339D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.5958
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-42.202
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 16176790030730205559
-10498660 4 18272655627430313656
-10670039 82 18190478219144566582
-10928967 22 11963387427813615320
-10937287 8 18338797814946330223
-11049842 53 18261407671725294558
-11059845 2 18265028337703111168
-11720765 8 17556872321620301358
-12107183 9 18263063463179687098
-12173636 292 18410295847528451383
-12422481 6 17604142602303784100
-12788726 201 17827367892474256050
-12925494 130 17975420114426470433
-13878862 14 17683512945568606957
-13965767 371 18042114389136905932
-14178342 30 18190743222932752478
-14251764 38 18055064621884040208
-14341114 328 16805616870724699089
-14468879 13 18115602447955779081
-14848178 96 18268714913490103849
-14932701 244 17914311701731700349
-14950920 106 16153431679011960952
-15342168 16 18263650559180659701
-15961568 22 17187564387211655056
-16988056 13 17400351248646805021
-1768 210 18270945900262005853
-21033648 29 18410300194072323268
-21033650 10 18117295850829321428
-21401589 2 18271809046663618937
-22122407 14 17624432874509912129
-22956985 138 15523193066065453554
-23557571 272 18055372459416752670
-23559900 14 17832143819267072923
-283562 15 18267295611947099867
-3246875 12 18411136931823028073
-341906 21 18338795745030705784
-376196 1 18342174423429186582
-469060 322 18047492280982096091
-497634 4 15337444611972636287
-508706 21 18270115863144721928
-5252454 2 18339378386834146795
-5895379 119 18191033498487194916
-7064713 232 18333452040735816276
-7808743 9 18263658410191193708
-9849439 229 18337949000517949937
-9981440 41 18335419054406102963
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.38
-11.67
-4.8
-1.39
-7.41
-2.01
-0.08
--15
--2.08
--4.29
--0.08
-1.3
--0.89
-1.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-994.679
-
-> <PUBCHEM_SHAPE_VOLUME>
-250
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1080994.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1080994.sdf
deleted file mode 100644
index f6ed2c9ee3af9bfff46cc6a9c73fa6974089aeb3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1080994.sdf
+++ /dev/null
@@ -1,455 +0,0 @@
-45375865
-  -OEChem-10052115143D
-
- 65 69  0     0  0  0  0  0  0999 V2000
-    3.7940    2.4892   -0.8328 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0720    3.1025   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0251    3.0653   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0598    0.8367   -1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9481   -2.0360   -1.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9613   -0.6321   -0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2887   -3.6715    2.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1556    2.9234   -0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3856   -1.5468   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9171    0.1295   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6495    0.0252   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3829   -1.2335   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0819   -1.3359   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3605   -3.3517   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6805    2.3314    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3047    2.2858    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1772    2.2521    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4254    2.1611    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2980    2.1271    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9221    2.0818    2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2959   -2.8837    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0093    2.1134    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0811   -2.1312   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1614   -1.3913    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6222   -2.8662    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5976    1.7988   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6994    0.5634   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4639   -1.3928    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6990   -2.1313    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0513    1.7334   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8411   -3.7270    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7803   -2.1107   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1768   -4.1963    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0747    0.5721   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8177    2.8763   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7508    1.7669   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7983   -0.5974   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0976   -0.0078   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5467    0.7092   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9186   -0.1323    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5267    0.5331    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1223   -1.0951   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5206   -1.7521   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8970   -1.2020   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4761   -1.9305    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1451   -3.2846   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7332   -3.9673   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5074   -3.8877   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9408    2.3680   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2444    2.2840    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6848    2.0641    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2523    1.9821    3.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6404    2.3418    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1100   -1.0556   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3069   -0.8244    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9356   -2.1327    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0108    1.5187   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3619   -3.9729   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2992   -3.8492    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1335   -2.6611   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6348   -1.0826   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5971   -2.5730   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9675   -4.8564    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3759    3.8248    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8251    1.8415   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 15  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
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- 10 12  1  0  0  0  0
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- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 49  1  0  0  0  0
- 17 19  1  0  0  0  0
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- 27 34  2  0  0  0  0
- 28 29  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 35  2  0  0  0  0
- 31 33  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 37  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45375865
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-142
-100
-123
-146
-42
-60
-126
-134
-138
-88
-96
-91
-66
-73
-124
-83
-19
-58
-41
-95
-109
-90
-99
-40
-139
-111
-130
-145
-148
-43
-6
-118
-144
-127
-80
-77
-113
-107
-51
-31
-105
-135
-78
-38
-45
-84
-32
-128
-67
-110
-119
-20
-62
-112
-28
-115
-117
-21
-147
-82
-133
-59
-30
-121
-104
-79
-81
-131
-98
-89
-106
-136
-46
-92
-97
-29
-74
-122
-68
-64
-61
-114
-72
-101
-93
-52
-18
-53
-55
-108
-85
-50
-8
-17
-102
-57
-69
-15
-103
-12
-48
-24
-47
-71
-116
-86
-141
-2
-75
-143
-120
-70
-140
-5
-16
-13
-94
-44
-137
-76
-87
-54
-27
-25
-23
-36
-63
-3
-39
-33
-37
-22
-65
-56
-34
-11
-125
-4
-129
-49
-35
-132
-9
-14
-26
-10
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 1.45
-10 0.36
-11 0.36
-12 0.27
-13 0.27
-14 0.27
-15 -0.01
-16 -0.15
-17 -0.15
-18 0.03
-19 -0.15
-2 -0.65
-20 -0.15
-22 -0.18
-23 -0.14
-24 0.1
-25 -0.15
-26 -0.18
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.65
-30 0.03
-31 -0.15
-32 0.14
-33 -0.3
-34 0.07
-35 0.16
-36 0.16
-37 0.48
-4 -0.85
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.27
-6 -0.6
-63 0.15
-64 0.15
-65 0.15
-7 0.03
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 7 21 25 31 33 rings
-6 15 16 17 18 19 20 rings
-6 21 23 24 25 28 29 rings
-6 4 5 10 11 12 13 rings
-6 8 27 30 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02B4617900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.8752
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18339925913829767816
-107951 10 18334297612643294081
-11285246 1 18126589837239194164
-12156800 1 14929826695276569978
-12788726 201 17537713683266224715
-13383668 262 17530969090448650691
-13617811 41 18262506118122170229
-14068700 675 17983579607421458318
-14931854 50 18268440040305116518
-17909252 39 17704351056686924392
-1813 80 11887951060455103455
-19309040 13 15722250515209932508
-20764821 26 18337104657001779682
-20775438 99 17843374505589935431
-21133410 230 17753084766837934763
-27425 322 16806173301150023396
-3298306 158 18409441458537579337
-354706 35 18123464144867002398
-5265222 85 18265602355276161792
-57527295 17 17775292689615452049
-57527585 103 17545373671202229798
-6376802 137 17344630319382543578
-66674814 147 18190751834436522408
-6669772 16 17987499567425552746
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.67
-11.61
-5.6
-2.53
-8.3
-2.49
-1.11
--3.91
--7.79
--3.05
-1.84
--1.56
-0.65
-1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1566.75
-
-> <PUBCHEM_SHAPE_VOLUME>
-398
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1080995.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1080995.sdf
deleted file mode 100644
index ef12dcfd7d67c80cce1dadc7a93e7c5912d354ce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1080995.sdf
+++ /dev/null
@@ -1,466 +0,0 @@
-45375866
-  -OEChem-10052115143D
-
- 68 72  0     0  0  0  0  0  0999 V2000
-    3.5485   -2.6799   -0.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6543   -3.4512   -0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7995   -3.1388   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0712   -1.0736   -0.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3857    1.7841   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0732    0.8450    0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4753    3.7443   -0.5804 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2718   -2.1272   -1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3997    2.2276    0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0771   -0.1825   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7201   -0.3977    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7619    1.1132   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3733    0.9022   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0096    3.0401   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4061   -2.4060    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0643   -2.1489    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8458   -2.4470    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1622   -1.9325    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9437   -2.2310    2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6020   -1.9736    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2371   -1.6644    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0434    2.0261    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0971    2.7610    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9286    1.5795    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3082    3.0205   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1977   -1.3464   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8111   -0.1558   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7766   -1.6007   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6925    1.8537   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5679    2.5805   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1772    3.3540    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3235    1.7165    2.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9650   -2.2918   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0077    3.9509    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1541    0.0503   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8339   -0.9573   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3733   -3.5953   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8415    1.2520   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6671   -0.6705   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2535    0.0498   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4921   -1.0445    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9825   -0.1612    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5109    0.8943   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0072    1.7682   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1937    0.6738   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8101    1.4023    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4160    3.5706   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8225    2.8805   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2746    3.7078   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7613   -2.1212   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8860   -2.6439    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2863   -2.2620    4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0854   -1.8064    3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8906   -1.5364    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1867   -1.7419   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5068    1.1333    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3819    1.5139   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3848    2.7939   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3385    3.3507    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8781    4.0764   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4824    1.9813    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5125    0.6515    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1937    2.2858    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9282    4.5043    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8839   -0.8597   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5765   -3.4357   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1314   -4.2297   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9760   -4.1461   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 15  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 60  1  0  0  0  0
-  8 33  2  0  0  0  0
-  8 36  1  0  0  0  0
-  9 38  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 54  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 35  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 37  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 38  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45375866
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-45
-115
-14
-52
-96
-25
-109
-105
-133
-23
-67
-117
-114
-142
-112
-123
-99
-130
-111
-76
-140
-122
-91
-150
-82
-106
-80
-26
-95
-64
-92
-22
-139
-100
-129
-24
-107
-41
-50
-149
-61
-141
-49
-32
-120
-81
-116
-47
-136
-40
-27
-113
-20
-98
-55
-16
-128
-30
-62
-135
-110
-86
-148
-137
-46
-79
-118
-69
-143
-34
-38
-90
-72
-39
-127
-126
-66
-59
-53
-119
-75
-101
-131
-65
-33
-103
-153
-147
-88
-138
-145
-89
-97
-134
-35
-48
-104
-151
-102
-58
-63
-152
-4
-56
-108
-37
-51
-78
-73
-93
-60
-77
-5
-146
-70
-57
-9
-28
-125
-11
-74
-121
-13
-43
-54
-87
-94
-83
-68
-21
-144
-132
-42
-3
-44
-71
-29
-7
-31
-8
-124
-18
-84
-17
-6
-19
-12
-36
-15
-85
-10
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 1.45
-10 0.36
-11 0.36
-12 0.27
-13 0.27
-14 0.27
-15 -0.01
-16 -0.15
-17 -0.15
-18 0.03
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.18
-22 -0.14
-24 0.1
-25 -0.15
-26 0.03
-27 0.1
-28 -0.18
-29 -0.15
-3 -0.65
-30 -0.15
-31 -0.15
-32 0.14
-33 0.17
-34 -0.3
-35 0.07
-36 0.16
-37 0.14
-38 0.48
-4 -0.85
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.27
-64 0.15
-65 0.15
-7 0.03
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 7 23 25 31 34 rings
-6 15 16 17 18 19 20 rings
-6 22 23 24 25 29 30 rings
-6 4 5 10 11 12 13 rings
-6 8 26 27 33 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02B4617A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.6063
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18334011731220659572
-10079526 769 18342453733995237403
-10369192 42 16913370191921846130
-10675989 125 18334862752973053564
-11135609 187 18337959012113532400
-11578080 2 12966034237661657881
-12156800 1 15189348208757431848
-12788726 201 17828480272103106347
-13383668 262 17389927183401641379
-13560911 43 18041561313714277002
-13761468 95 16818851405048072478
-14910302 57 17700966639822967279
-14931854 50 18336836380887071708
-14955137 171 18269572554873220171
-15001296 14 18335423443609361143
-15264996 163 17756430361888758716
-19311894 1 17184194942587107902
-19319366 153 18040428854976376259
-20511986 3 18409161121648048725
-2132832 1 17751901546334261834
-23559900 14 17988635312030564105
-437795 51 18115318881577973667
-463206 1 18334580148092032441
-5265222 85 17831029279064230724
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.25
-11.93
-5.5
-2.26
-8.1
-1.33
--1.21
--1.1
-5.66
--3.32
--0.13
--1.15
--0.77
--2.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1611.196
-
-> <PUBCHEM_SHAPE_VOLUME>
-410.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1081198.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1081198.sdf
deleted file mode 100644
index 096e71ba427981b42a4fd700918cc57a0cc7c723..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1081198.sdf
+++ /dev/null
@@ -1,641 +0,0 @@
-11755812
-  -OEChem-10052115143D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    6.1203    2.7994    1.2021 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2427    2.7105    0.1202 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3435    2.0110    2.1767 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7052   -1.2626    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0649   -1.2013    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0762    1.7157   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6371   -0.5776   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6476    0.9459    1.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5644   -3.4876   -0.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6347   -2.4894   -0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4043    6.2977   -1.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7183    0.1029    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0191   -1.8930    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4438    0.4151    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0742   -2.9621   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2016   -2.2217    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8272    2.0466   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3036   -1.1919    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6996   -2.7210   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1902   -3.7292   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5572   -4.2133   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6407    0.1427    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6790    3.5379   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2936   -4.9794   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6672   -5.2214   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0938    4.2549    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1287    4.1802   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6680   -1.5574   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2492   -2.3002   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3595    0.6345    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3403   -0.2835    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9863   -1.9390   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6921    0.2659    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9803    5.6264    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9688    5.5551   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0054   -1.0210   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0248    2.0105    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5311   -3.2270    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7116    2.4699    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7495    1.5896   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9921    1.6461   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8201   -2.0955    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3751   -1.7414    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6192   -4.4367   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5506    0.5654    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3881   -5.7739   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0437   -6.1931   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1486   -4.2705   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7352    3.7749    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5918    3.6410   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9421   -3.4063   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3333    0.0697    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2414   -2.9388   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4998    0.9667    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0430   -1.3082   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5309    6.2409    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3025    6.1132   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 37  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 12  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 51  1  0  0  0  0
- 11 34  2  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 42  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 25  2  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 35  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 32  2  0  0  0  0
- 30 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 30 37  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11755812
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-89
-173
-277
-75
-191
-235
-268
-344
-246
-98
-72
-241
-284
-318
-223
-290
-329
-248
-88
-149
-153
-85
-334
-116
-60
-332
-162
-221
-305
-146
-152
-216
-118
-333
-97
-226
-244
-113
-66
-147
-232
-161
-293
-340
-96
-261
-291
-164
-298
-165
-137
-343
-79
-269
-316
-160
-294
-99
-169
-224
-310
-84
-286
-345
-194
-231
-73
-296
-201
-260
-289
-211
-108
-129
-295
-150
-346
-94
-200
-76
-140
-205
-145
-331
-328
-297
-287
-74
-276
-288
-106
-90
-283
-188
-230
-323
-40
-251
-195
-203
-321
-196
-120
-148
-33
-229
-317
-61
-255
-81
-163
-78
-338
-105
-303
-300
-306
-119
-69
-210
-167
-175
-109
-319
-257
-182
-222
-100
-225
-250
-54
-183
-272
-114
-92
-325
-236
-275
-326
-178
-125
-177
-83
-104
-259
-58
-249
-273
-263
-151
-271
-135
-35
-34
-220
-184
-189
-136
-93
-320
-312
-238
-253
-63
-243
-218
-166
-103
-315
-274
-156
-48
-280
-228
-154
-23
-68
-322
-347
-336
-41
-143
-285
-82
-142
-342
-252
-190
-206
-304
-258
-308
-237
-204
-55
-264
-267
-199
-117
-299
-80
-311
-307
-265
-301
-227
-64
-181
-208
-111
-240
-217
-107
-171
-327
-330
-186
-179
-215
-324
-86
-242
-87
-25
-180
-155
-46
-239
-247
-254
-157
-56
-219
-213
-71
-38
-168
-197
-341
-115
-292
-50
-245
-335
-17
-6
-30
-266
-270
-282
-65
-62
-193
-256
-112
-91
-70
-139
-279
-262
-176
-67
-158
-101
-313
-102
-339
-174
-214
-16
-110
-207
-29
-77
-309
-278
-22
-36
-212
-233
-314
-202
-18
-21
-39
-138
-26
-28
-302
-122
-121
-281
-32
-134
-10
-170
-51
-95
-2
-144
-53
-172
-159
-52
-49
-127
-9
-42
-13
-123
-44
-192
-209
-337
-47
-5
-11
-133
-15
-31
-37
-130
-198
-234
-1
-14
-12
-124
-43
-185
-128
-131
-187
-132
-4
-27
-19
-141
-20
-126
-8
-57
-59
-45
-7
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.34
-10 -0.55
-11 -0.62
-12 0.1
-13 0.14
-14 0.58
-15 0.03
-16 -0.18
-17 0.51
-18 -0.3
-19 -0.15
-2 -0.34
-20 0.12
-21 -0.15
-22 0.08
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.12
-29 0.69
-3 -0.34
-30 -0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.16
-35 0.16
-36 -0.15
-37 1.16
-38 0.15
-39 0.4
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 0.33
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.82
-7 -0.62
-8 -0.57
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 11 acceptor
-1 4 acceptor
-1 6 donor
-1 9 donor
-3 5 8 12 cation
-3 6 7 14 cation
-5 5 8 12 18 22 rings
-6 11 23 26 27 34 35 rings
-6 15 19 20 21 24 25 rings
-6 28 30 31 32 33 36 rings
-6 5 7 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B3612400000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.797
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18051986006273242245
-10675989 125 16609973839365564868
-11136257 43 18115877471986316431
-12218070 45 16828099972622420912
-12925494 130 17906448831629974068
-13383668 362 18047207516650975203
-13561361 72 18410847785675991768
-14068700 686 18194969530796630215
-14394314 77 18265063607157251069
-14705955 166 18188210892739353394
-15320467 1 18411980226691379892
-15419008 145 18335975390663782906
-15968369 26 17400051116284908265
-16067690 210 18187632661455980066
-16992828 155 18341325660692934023
-18393751 57 18341906190559856019
-19246450 95 17833237885098747930
-19611394 137 17971208143015169811
-20691028 202 18202566189397632707
-24771293 8 18270692966017502235
-25019877 29 17704082819544057431
-25223398 141 18262519187585903628
-50677037 204 18197205065152583206
-636783 129 18197520561583143793
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-698.89
-16.04
-9.52
-1.4
-18.16
-9.17
-0.01
-0.11
-8.43
--6.26
--5.61
--1.1
-1.1
-3.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1548.133
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1081312.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1081312.sdf
deleted file mode 100644
index cff195aa91e6ae857c94d9304e6663cdc7407f97..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1081312.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24905142
-  -OEChem-10052115143D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-   -2.1911   -0.1820    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0154   -0.8261   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0583    2.0727    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2728    3.7332    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0304    3.1424   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1762   -0.5211   -1.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2249   -1.0015   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4745   -0.9792    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5554   -1.9620    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7081   -1.8296   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6730   -3.3504    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3774   -3.0978   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0671    1.1748    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7118    1.4379   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1185    0.1658   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2776   -0.1390   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3237    2.7733    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0612   -0.3397    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5627    3.3290    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8741   -0.2396   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4213   -0.6348    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8879   -0.7056   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5302   -0.8996    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6259   -1.1211    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2719   -0.2326    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4603   -1.7470    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7034   -1.8950    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7667   -2.0839   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3338   -1.3056   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2231   -4.0449    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6744   -3.7669    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2680   -3.9329   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4472   -2.9235   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6422   -0.2713    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2900   -0.0880   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2964    4.1227    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7597    2.4500   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2691    4.1248   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5321   -0.9263    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8232   -1.1138   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6541   -1.3533    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905142
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-15
-8
-9
-16
-7
-3
-11
-6
-10
-14
-5
-13
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 0.47
-2 -0.71
-20 0.16
-22 0.11
-23 -0.15
-24 -0.3
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-5 -0.9
-6 -0.57
-7 0.03
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 7 donor
-3 1 3 13 cation
-3 3 4 19 cation
-3 6 7 22 cation
-5 1 2 13 14 15 rings
-5 7 21 22 23 24 rings
-5 8 9 10 11 12 rings
-6 3 4 13 14 17 19 rings
-6 6 16 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05B600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.932
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.29
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198041609788594066
-10411042 1 18339078315071258475
-1100329 8 18410013222059719857
-11056379 131 18339086990762596414
-11265709 11 18410011074396223459
-11370993 144 16916520141899949139
-11545043 162 18202000976708465850
-11578080 2 17677310818912928380
-12035758 1 18270698476233774369
-12236239 1 17604720945620226660
-12363563 72 18338520858212346615
-12553582 1 18338249261781833523
-12788726 201 18262532484414488942
-13052359 8 18263924341760348565
-13140716 1 18412831308847474041
-13583140 156 17916853618128345554
-13782708 43 17846504695557472102
-14178342 30 18264772069272469854
-14787075 74 18042968868796662800
-14844126 61 18408601431553900979
-15042514 8 18338522945729547633
-15099037 37 18343299253920359814
-15131766 46 15794589583850148261
-15250474 111 18116138971065833074
-15842332 3 17822875094900001780
-16992727 255 18044354064833409277
-17349148 13 17822013112117702898
-17539 30 18412254022398479869
-1813 80 18200040671486737591
-18222031 100 18271805795157506991
-18927931 339 18413392016427111734
-200 152 17676205779714670642
-20101258 96 18410020948093656977
-20832881 197 18188491410608718707
-21033648 29 17417230054009196554
-21065201 7 18270401569170621318
-21304303 282 17830426433375231957
-21452121 199 18266177416820669973
-21728266 224 18334565816155664866
-23366157 5 17900549174653216069
-23402539 116 18411131433442047310
-23419403 2 18045751706350424100
-23557571 272 18201442415704900644
-23559900 14 18336534027609987617
-314173 85 18342462568711504451
-3178227 256 18263939752778675553
-463206 1 18116710905653247491
-5104073 3 18342731897984465416
-58779409 54 18410004404338497197
-6669772 16 17402621143490816844
-6673363 416 18268164214002515700
-7471813 234 18335419127277764652
-7970288 3 18338515369113053091
-9709674 26 18127693721238759566
-9981440 41 17687187487384614657
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-10.14
-4.04
-1.19
-8.51
-3.16
--0.12
--9.61
-0.99
--5.9
-0.41
-0.71
--0.61
--0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1036.741
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1082152.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1082152.sdf
deleted file mode 100644
index 1e40a713753c627c99699a80f68df32ddef5aeff..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1082152.sdf
+++ /dev/null
@@ -1,516 +0,0 @@
-11560568
-  -OEChem-10052115143D
-
- 50 53  0     1  0  0  0  0  0999 V2000
-    0.2822    3.7497    2.2841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9289   -1.3712    1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3416   -4.1729    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1281   -0.2083    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4058    2.9171    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1125    1.3383   -1.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2839   -3.0108    1.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6156   -0.4556   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2879   -0.0537   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9808   -1.2705    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9124    1.2708    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4424    2.1247   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9285   -2.0973    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0245    0.0202   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2193   -1.9536   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8739   -1.8519    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1702    1.8269    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1124   -3.2376    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2666    3.5125   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8129    1.8183   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3680   -1.2765   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4610   -1.1393   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1773   -2.4918   -1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9862    3.2134    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7335    0.1209    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5268    4.0414    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1009    0.7757    0.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4117   -1.6783   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2700   -2.3546   -2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3832    1.8944   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4909   -0.7539   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7411    1.1959    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6847    4.1626   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6700   -3.6282    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6032    2.4994   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2508    0.9739   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0956    2.3349   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3791   -0.8661    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7054   -3.0217   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9477    0.8666    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6289   -0.6672    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3715    5.1155    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3874   -0.4059   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1490    1.1738    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2564   -1.5782   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2318   -2.7742   -3.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3763    2.3248    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3645    1.5510   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1060   -0.5553   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4754    3.2435    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 18  2  0  0  0  0
-  4 27  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 23  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 32  1  0  0  0  0
- 19 26  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 28  2  0  0  0  0
- 23 29  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11560568
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-159
-81
-184
-210
-54
-7
-122
-232
-15
-155
-219
-25
-193
-29
-34
-217
-154
-45
-185
-27
-225
-89
-23
-223
-205
-13
-175
-61
-233
-22
-192
-46
-119
-124
-220
-167
-161
-87
-209
-1
-236
-187
-213
-84
-228
-32
-201
-190
-12
-189
-216
-109
-20
-214
-73
-116
-194
-128
-235
-37
-9
-227
-56
-234
-149
-36
-195
-165
-28
-218
-47
-64
-191
-126
-211
-26
-55
-221
-75
-224
-145
-43
-35
-163
-51
-226
-172
-78
-156
-204
-41
-2
-62
-102
-198
-83
-183
-99
-212
-142
-21
-139
-65
-3
-108
-38
-53
-8
-44
-147
-100
-68
-40
-179
-177
-200
-105
-77
-52
-135
-203
-24
-86
-125
-10
-58
-74
-160
-50
-206
-215
-80
-113
-31
-180
-157
-19
-199
-169
-181
-118
-144
-5
-123
-59
-222
-79
-33
-151
-98
-106
-134
-137
-101
-173
-138
-42
-57
-171
-88
-174
-71
-103
-164
-90
-69
-150
-111
-141
-131
-176
-4
-110
-121
-158
-188
-49
-70
-107
-168
-95
-94
-114
-30
-76
-91
-48
-148
-63
-60
-85
-67
-104
-72
-66
-96
-132
-97
-39
-112
-162
-136
-143
-197
-82
-16
-182
-92
-17
-202
-115
-230
-127
-14
-238
-178
-237
-186
-18
-231
-93
-117
-133
-166
-130
-207
-170
-208
-153
-140
-152
-196
-11
-229
-120
-129
-146
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-10 0.06
-12 -0.15
-13 -0.01
-14 -0.3
-15 0.03
-16 0.62
-17 -0.15
-18 0.62
-19 -0.15
-2 -0.57
-20 0.26
-21 -0.15
-22 0.1
-23 -0.15
-24 0.19
-25 0.37
-26 -0.15
-27 0.28
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.28
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-38 0.15
-39 0.15
-4 -0.68
-42 0.15
-43 0.4
-45 0.15
-46 0.15
-49 0.4
-5 -0.68
-50 0.4
-6 0.05
-7 -0.49
-8 -0.87
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 cation
-1 7 donor
-1 8 cation
-1 8 donor
-5 6 9 11 12 14 rings
-5 7 10 13 16 18 rings
-6 11 12 17 19 24 26 rings
-6 15 21 22 23 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00B0667800000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.0247
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.142
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17677907905461141902
-10190108 129 17830743049875079058
-11828532 37 13973969767138083771
-12156800 1 17264145960480878238
-12633257 1 17822285743714689795
-13583140 156 18115858625960413239
-13965767 371 17628331810754353475
-14955137 171 18410572851729225266
-151778 21 18113620114026182733
-15238133 3 18335985255275045099
-161222 10 16056012698829258573
-161222 619 15817901760268958143
-17921350 177 18272375252297605517
-17980427 23 17630015352271837898
-19319366 153 18335427893015871500
-20465049 17 18198645361187164525
-20600515 1 17489007315252262922
-20739085 24 18193550060948418762
-21756936 100 18191880134887426366
-21860390 5 18266180522330016351
-21864079 5 18129097999556179431
-21927370 108 17389655290649890386
-23558518 356 17764583618048517333
-25223398 141 15984811688731180029
-3493558 16 16038059124924371811
-350125 39 17462549934842558890
-46939830 39 17173503364079203044
-474144 1 18337678511972507185
-484985 159 15296314729747102131
-5252454 2 17969503895005234286
-57527295 17 18051987106470776614
-57527573 199 18127684057826562264
-57527585 21 16899906877733857237
-5895379 119 17560511932023899214
-60111433 81 17273387561992689889
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-571.69
-8.52
-5.43
-2.41
-14.3
-1.68
-1
-5.43
--0.03
--2.23
--1.97
--1.52
--0.95
--2.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.921
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1082440.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1082440.sdf
deleted file mode 100644
index 69bd64fb2da2dcd6ae6975e3061d1de435114341..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1082440.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-9885023
-  -OEChem-10052115143D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -0.3777   -1.1816    0.1943 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0862   -1.9173   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3825   -1.8526    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8470   -0.3197   -0.0002 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.8594    0.5593   -0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9217   -0.0497   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9424   -0.6348    0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2512   -0.0262   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9814    0.4958    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8689    1.3641   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3701    1.3997   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5603   -2.0085    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7671    0.1608    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1448    0.0684    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1731    1.3742    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9338    1.2313    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7647   -1.1390   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9559    2.5207    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3308    2.4531    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3044    1.1067   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1351   -1.1421   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0958   -2.4624   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4855   -0.6651    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9121   -0.8005   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3574   -0.0071   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6154    0.2865    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5086    1.4643    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7273    1.7528   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3469    2.0609   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6551    2.4413   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9114    1.1020   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7804    0.8953    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8081   -2.8024    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3206   -2.2369    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0379   -2.0681   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8689    1.5012    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4991    3.4656    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9276    3.3571    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9688    1.9633    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6759   -2.0434   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7797   -2.6472   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8862   -3.2296   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4847   -2.8063    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 13  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9885023
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-4
-3
-13
-12
-5
-9
-2
-14
-1
-8
-7
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-11 0.27
-13 -0.01
-15 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.16
-21 0.16
-22 0.14
-3 -0.65
-32 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.85
-40 0.15
-5 -0.9
-6 -0.62
-7 0.36
-8 0.36
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 13 14 15 16 18 19 rings
-6 6 14 16 17 20 21 rings
-7 4 5 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0096D55F00000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.9793
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.641
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17823136731470426821
-10366900 7 17967812799135712571
-104564 63 17986114002497016784
-10498660 4 17531231851814768421
-10906281 52 18342190964107463456
-10967382 1 18342745135042054762
-11471102 20 18342176661349266552
-11578080 2 14131353959542122460
-11595378 159 15792004546214178773
-12236239 1 17060619984468723225
-12403259 415 18338237179753714104
-12553582 1 18201440251320828204
-12623949 98 17910704242646897935
-13134695 92 17775562048563273912
-13140716 1 18198336454639319920
-13402501 40 18334295357801560909
-13464514 151 18192705649108358133
-13583140 156 18410294731100678767
-14251757 17 18335701577038133833
-14341114 328 13695874688132305573
-14790565 3 18270414896412443184
-15099037 51 18342177769519342374
-15196674 1 18340773731820122818
-15219456 202 18408041818631533143
-1601671 61 18411704270589389000
-16945 1 18343293778185061016
-17349148 13 16271923822512554797
-18186145 218 18409728469347137952
-18219364 16 18411421747471619379
-200 152 17632295657408972208
-20645477 70 18202566155100840302
-21033648 29 18187354425006260237
-221357 26 18340759356797289525
-22289505 5 18339354150386631740
-23175994 123 18341621364790131614
-23184049 59 18131074844142862158
-23493267 7 17967527978368668976
-23557571 272 17967537900022645231
-23559900 14 18409449155535750482
-238 59 17976780330082966813
-25 1 18409722954656602540
-2748010 2 18125160691656910720
-3286 77 18268154326021636571
-3323516 105 18408606967544861147
-34934 24 18343013437470048168
-350125 39 18196938979323405415
-3524813 1 18188203213395928645
-4072396 5 18339346497493193754
-495365 180 18059280063427846616
-5104073 3 18411420652371127666
-59755656 215 18335420192751816291
-602551 16 16878234154867123547
-6287921 2 17899703649963666725
-7399639 24 17476075104125378800
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-429.92
-9.05
-2.57
-1.2
-1.72
-0.01
-0.14
-1.16
-1.18
--0.85
--0.24
-1.12
-0.04
-1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-908.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1084546.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1084546.sdf
deleted file mode 100644
index feb0c97a4b9f890178b74cdce36fc6d632540ccd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1084546.sdf
+++ /dev/null
@@ -1,659 +0,0 @@
-11713159
-  -OEChem-10052115143D
-
- 55 58  0     1  0  0  0  0  0999 V2000
-    0.0126    2.9010    1.4572 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3736   -3.9560    0.4455 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2100   -2.5846   -1.2268 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2748   -1.8137    0.8056 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6689    2.8675   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7103    2.1025    2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5988    3.2236    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7898    0.5225   -0.7271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5781    2.2196    1.2065 N   0  0  1  0  0  0  0  0  0  0  0  0
-    2.0145   -0.6440   -0.7091 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8174   -3.1594    0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9984    3.6501   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0807   -1.8981   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2926   -4.1459    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6809   -0.0253   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7377    1.4688   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9129   -0.5288   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6374   -0.8784    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0974    1.7257   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8599   -2.2541    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1752    1.7568   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2429    0.4888   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2405    2.5308   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1592   -1.8809   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1099   -2.7506   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4263   -1.8408   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7600    2.0701   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4172   -3.0634    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2607   -2.8799    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4311    1.9900    2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4222    4.4391    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5494    3.2147   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6348    3.9637   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6318   -4.0194    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7428   -2.8123    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0388    1.9103   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5842    1.8537    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7057   -0.4572    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3834    0.6439   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8139    0.3151   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7463    0.3974   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1227   -2.2601   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2708   -3.8226   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9516   -0.7295   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1312   -4.0989    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6761    1.4624   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9372    2.9110    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1841    1.2280    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8291    1.6147    3.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5110    4.9797    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0643    5.0274    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9092    4.2373    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0813    3.5109   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2374    4.8652   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1904   -4.8971    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 33  2  0  0  0  0
- 13 26  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 28  2  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 25  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 46  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 35  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11713159
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-101
-45
-85
-294
-268
-130
-129
-156
-310
-69
-87
-75
-273
-215
-243
-351
-302
-335
-263
-277
-112
-252
-368
-313
-295
-341
-315
-343
-349
-314
-300
-246
-182
-265
-293
-155
-84
-309
-355
-325
-149
-119
-240
-363
-260
-223
-50
-344
-311
-55
-83
-359
-56
-318
-224
-301
-204
-151
-171
-64
-245
-114
-275
-160
-113
-37
-274
-193
-261
-211
-132
-198
-162
-118
-152
-362
-142
-134
-298
-238
-169
-291
-103
-250
-282
-233
-272
-324
-264
-175
-281
-208
-312
-173
-366
-82
-163
-18
-342
-77
-328
-135
-128
-58
-154
-19
-229
-212
-269
-10
-72
-356
-327
-95
-144
-242
-35
-20
-91
-251
-191
-174
-71
-127
-217
-100
-123
-52
-338
-258
-306
-117
-287
-370
-3
-76
-30
-339
-92
-16
-336
-43
-220
-364
-283
-124
-288
-367
-290
-70
-214
-9
-257
-227
-267
-237
-36
-146
-259
-266
-7
-102
-164
-195
-284
-185
-255
-23
-147
-51
-168
-107
-61
-253
-326
-4
-79
-353
-249
-228
-296
-41
-177
-49
-270
-225
-90
-276
-285
-108
-241
-221
-44
-305
-254
-332
-105
-317
-190
-286
-86
-226
-202
-279
-205
-361
-8
-189
-280
-15
-236
-104
-187
-67
-369
-60
-292
-167
-170
-303
-137
-244
-78
-99
-26
-24
-323
-333
-348
-109
-222
-316
-29
-131
-213
-201
-96
-207
-157
-97
-262
-186
-115
-278
-94
-42
-200
-256
-68
-235
-140
-88
-34
-176
-106
-320
-271
-159
-93
-218
-360
-28
-304
-337
-329
-334
-46
-330
-111
-216
-33
-346
-239
-247
-206
-73
-199
-210
-148
-357
-321
-358
-196
-13
-39
-203
-153
-347
-172
-2
-232
-122
-38
-307
-63
-319
-181
-194
-141
-27
-133
-21
-150
-179
-143
-110
-350
-62
-145
-74
-192
-184
-297
-365
-183
-352
-197
-120
-80
-230
-158
-98
-54
-136
-371
-219
-14
-66
-234
-308
-121
-165
-299
-125
-209
-65
-6
-161
-12
-166
-40
-331
-25
-116
-47
-248
-345
-139
-81
-48
-17
-340
-354
-178
-231
-31
-53
-138
-126
-89
-322
-289
-57
-59
-11
-22
-32
-180
-5
-188
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 1.33
-10 -0.87
-11 -0.6
-12 -0.62
-13 -0.62
-14 -0.62
-15 -0.14
-16 0.2
-17 0.12
-18 -0.15
-19 -0.14
-2 -0.34
-20 0.1
-21 0.57
-22 0.51
-23 0.51
-24 -0.15
-25 -0.15
-26 0.41
-27 -0.15
-28 0.72
-29 -0.14
-3 -0.34
-30 0.36
-31 0.11
-32 -0.15
-33 0.16
-34 0.16
-35 1.16
-38 0.15
-4 -0.34
-41 0.37
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-46 0.15
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-6 -0.65
-7 -0.65
-8 -0.55
-9 -0.69
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 11 donor
-1 12 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-4 11 13 14 28 cation
-5 8 15 16 17 21 rings
-6 12 19 23 27 32 33 rings
-6 13 14 26 28 29 34 rings
-6 15 17 18 20 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-00B2BA8700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.5671
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.006
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18120925114899576547
-1100329 8 18337956667044785007
-11582403 64 16482450797296403498
-12156800 1 16520723319316437208
-12166972 35 18337952277651667907
-12788726 201 17838336285591893091
-140371 6 18198352744933828415
-14068700 675 18197773297936669826
-14114211 68 17973751312982031271
-14347329 18 17974575997947493741
-144659 178 18339922606678387840
-14725015 67 17549257485763394067
-15210252 30 18263361387185133434
-15351339 4 18410860992399551600
-15968369 26 18265875021379728393
-161222 10 17193219776344440277
-17627616 140 18337117859588757388
-20764821 26 18413107273301678529
-21133410 127 17895188948262945181
-21987440 362 18124285424066207608
-22113638 7 17762064237767597721
-23536364 44 18055385610248196452
-23559900 14 18410283688839636599
-3298306 158 18126562551401490291
-3388396 114 18195512921774895975
-463206 1 18269841917467208201
-469060 322 17829895330894063954
-46939830 39 17751934514296919974
-508706 21 17548981508339391583
-5252454 2 18124614208360325547
-5265222 85 17688038925595414157
-9981440 41 17972321990736857307
-9982175 49 17905915603029569792
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-649.84
-10.48
-7.22
-1.78
-12.46
-3.03
-0.4
--3.38
--4.25
--5.61
-1.77
--2.16
--2.22
--0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1399.443
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1085511.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1085511.sdf
deleted file mode 100644
index b05073e54bbfd20d619fa110c756afa25e160248..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1085511.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-24762205
-  -OEChem-10052115143D
-
- 70 74  0     0  0  0  0  0  0999 V2000
-    8.8072    1.1509    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1298    1.7203   -1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4701    1.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7990    2.6609   -0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5682   -2.5444   -0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2373   -3.7198   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0329   -0.1979    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5930   -3.4864   -0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7689    0.2576    0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3584    2.4639    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6427    0.5634   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6752    3.0373    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9184    1.1988   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2902    0.2617   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0426    3.2592    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4294    0.2604    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9746   -0.4854   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9374   -1.2354   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2531   -0.4883    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7982   -1.2340   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7258   -2.0051   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4621   -1.4753   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5243   -3.3795   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8265   -2.3585   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2980   -1.1057    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2510   -0.0409    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7199   -0.7525    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1018    1.9352    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2951    0.1188   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4945   -1.2874    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7098    1.9834   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4193   -0.0800    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6447    0.4550   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8441   -0.9513    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6611    0.5109    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.0556    2.8752   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5195    1.1020   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0973    2.9370   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5659    2.7189    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5309    0.8336   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7511   -0.5266   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8424    2.6861    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5819    4.1295    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7555    0.9149   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1259    0.7887    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9656    4.3521    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2985    2.9248    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8747    3.0079   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6650    0.8236    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6138   -0.4961   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6003   -0.4826    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5657   -1.8059   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2613   -4.1589   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6313    0.9840    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0188    2.2611    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1466   -4.3832   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6027   -3.4279   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7059    0.5419   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0632   -1.9614    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3321    3.0130   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7539    1.6345   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0203    1.1344   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4355   -1.3738    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7421    0.1101   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0216   -0.1622    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6584    0.4894    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6811    3.9041   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.0450    2.8701   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1769    2.5809   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2734   -0.1683    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 37  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 56  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 50  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 36 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24762205
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-8
-3
-6
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.43
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 -0.15
-17 -0.15
-18 0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.05
-22 -0.03
-23 0.14
-24 0.07
-25 -0.01
-26 0.38
-27 0.03
-29 -0.15
-3 -0.84
-30 -0.15
-31 0.28
-32 0.12
-33 -0.15
-34 -0.15
-37 0.78
-4 -0.81
-49 0.15
-5 0.6
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.06
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.71
-62 0.15
-63 0.15
-7 -0.58
-70 0.37
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-3 28 35 36 hydrophobe
-5 5 6 21 22 23 rings
-6 14 16 17 18 19 20 rings
-6 27 29 30 32 33 34 rings
-6 3 4 10 11 12 13 rings
-6 5 7 22 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0179D75D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.3776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113338584043234563
-10190206 1 17561091280283822409
-10533779 47 14924212813050989728
-10930396 42 16587744227641304445
-11061554 47 18335419045452710645
-11181472 205 18409448077873232938
-11409948 41 14692303803155880108
-11421887 21 18131075878877235208
-11421887 45 18341315764962371617
-11578821 258 18194682803656295468
-11672396 167 9151168754133261089
-12013929 2 18202569484971618668
-12144603 126 18260264166620417432
-12522641 33 18342742936742200654
-12522641 68 18131069346854957847
-13165054 27 18335977568439679421
-13248334 5 18051131389951570103
-13530399 1 18114750455921805316
-13553643 46 17603584127690955525
-14201967 126 18410291398444213317
-14359421 15 11383829351740043437
-14394314 77 18187643656793647196
-15061470 23 18341048602150586144
-15065858 18 17703230737551385646
-15152005 290 18411699902560338743
-15198563 99 15195289686516522475
-15343295 29 18410286996360048124
-15439362 3 18342177735160845086
-155225 1 18409729564580012256
-15685185 35 18412545397738842881
-1577012 14 18410567396820046259
-15840311 113 18188211996435594495
-15890870 6 18412545400984024201
-16087824 20 18409729552159632852
-19302320 297 18187370917780923501
-20156587 128 15338848521191640587
-2026 5 10735884958530622453
-20609170 114 17749680679919242323
-20609170 92 17274830168497837471
-20721686 146 18413108342294711862
-21057499 1 18266178336704385499
-21057603 323 18199183077903144439
-21298829 104 18341329999432211341
-21360443 89 9439406818202618636
-21362267 313 18410288135359929192
-21781055 127 18334564769196320050
-21792965 68 18341618130690502091
-21792965 96 16988838420554981631
-21895431 317 10591778567344627460
-23516275 100 18191586346815433173
-23523787 8 16128648631588456751
-23528940 14 9223240633301708388
-24771293 8 18407758132537833079
-25242607 90 10809352161103531757
-25269216 80 16844710020832377135
-306946 40 17060327562364239680
-3711267 37 18336839661963049456
-3986486 107 16487259850286173761
-3991529 128 18410298012703509113
-4073 2 18335705989341723075
-44280117 145 18340485690477597455
-4516262 110 18342175510825889815
-4760202 170 17203040898784894808
-5028188 123 18131347544169065367
-54039377 194 9871749091889210033
-5776283 40 18272366473896123145
-57828716 42 18336264631780159995
-57828716 72 18040708136612052373
-6201320 82 17702113461665672065
-636775 8 9583523118115964736
-6673363 416 18131630094154150609
-9962374 69 7925616800966148403
-9980921 7 18260823801180801165
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-714.84
-44.07
-3.77
-0.98
-51
-0.6
--0.06
--60.22
-2.81
--4.11
-0.21
--0.01
-0.04
--2.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.526
-
-> <PUBCHEM_SHAPE_VOLUME>
-393.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1086736.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1086736.sdf
deleted file mode 100644
index c2895128616656b9e85710eb21a4d8e04dbc7f62..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1086736.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-135976660
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -1.4135    1.1173    1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8625   -3.4354    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3425   -2.3219    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4821   -3.3415    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7373   -0.5372   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8261    1.4144   -1.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8550   -1.0829    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6414   -1.1535   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3337    0.1206   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3185   -1.3770   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1999    1.1976    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1906   -2.8402    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1513    0.2785   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8783    2.3831    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6717    2.4398   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8733   -0.1350   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3423    2.2761    2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3423    0.5547    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4205    0.1208   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3585    1.5001    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4368    1.0660   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9057    1.7557   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3193   -2.3591    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8135   -4.2833    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2975   -0.5216   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8375    3.2730    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2220    3.3411   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8941    3.1240    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3167    2.5227    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6746    2.0348    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9225    0.3623    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0624   -0.4120   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7237    2.0371    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8630    1.2650   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6969    2.4918   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135976660
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-24
-16
-15
-7
-10
-35
-6
-20
-22
-8
-31
-29
-19
-5
-2
-25
-17
-13
-14
-23
-1
-21
-36
-9
-28
-4
-18
-34
-32
-12
-26
-33
-30
-11
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 0.19
-11 0.08
-12 0.62
-13 0.16
-14 -0.15
-15 0.16
-16 0.18
-17 0.28
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.4
-24 0.37
-25 0.15
-26 0.15
-27 0.15
-3 -0.52
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.41
-5 -0.17
-6 -0.62
-7 -0.18
-8 0.07
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-5 3 4 8 10 12 rings
-6 16 18 19 20 21 22 rings
-6 6 9 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081AD6D400000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.3403
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-42.202
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18411700997893219068
-11370993 70 18337098004023805748
-11582403 64 16589683713932416989
-11640471 11 18040709273369233730
-11725454 13 16806429324403369005
-12107183 9 18116132413008526274
-12173636 292 18408882966449144030
-12788726 201 17898000485035531570
-13134695 92 17105655744261368283
-13583140 156 17095522924277745432
-13965767 371 17895745198029635284
-14123250 116 17917161480730015081
-14142880 1 17968370242867084111
-14468879 13 17895479103225647561
-14767858 380 18266154267606120727
-14787075 74 18343861117980128663
-15342168 16 18189900816589608453
-15475509 8 15554155962539611273
-1741750 31 18408038524497242166
-19765921 60 18268979904788137567
-20510252 161 18267871751259297034
-22749437 52 18411417298080926252
-22907989 373 18197791087686149820
-22956985 138 15741627543792452426
-23419403 2 17556570277865725187
-235170 7 15841544176528097220
-23557571 272 18127706022072431646
-23559900 14 18343587335479879350
-283562 15 18263646336795940491
-341906 21 18337380660776042152
-394222 165 18042672906610621659
-4028521 119 18273213101521913548
-469060 322 18115887350295175963
-474 4 18191864518296549975
-5048184 11 18335141977370284412
-526903 126 18272086080602116065
-6034566 193 18262819409494111141
-7808743 9 18261961859602436436
-84936 182 18125148342998323753
-9981440 41 18336815450926155186
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-8.62
-3.59
-1.58
-8.64
-2.71
--0.3
--6.89
-3.1
--2.35
--0.95
--0.36
--1.2
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-913.324
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1087397.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1087397.sdf
deleted file mode 100644
index 22fe4b5535190b3d830a10cfa856aa5472b0b3de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1087397.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-24884503
-  -OEChem-10052115143D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-   -4.4833   -3.8983   -1.2274 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2763   -4.9107   -0.5462 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8145   -4.2035    0.9000 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9241    1.9976    1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4075    1.6484   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0944    0.7359    0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8853   -2.5999    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2557    2.2526   -1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9776    1.0535    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2192    0.3793    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7118    1.4547   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5373   -0.1503    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6005    2.6813   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1056   -1.1820   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7802    2.8895   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4786   -1.7344   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1859   -0.0170    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7080   -1.4754   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6506    0.6590    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9923   -1.9912   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9348    0.1430    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0980    3.4912   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7252    1.8724   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1420    4.1046    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0318    2.0705    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4908    3.1977   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4485    4.3027    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3933    3.2856    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3332   -1.7964    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9419   -3.5147    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3243    1.0712    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0906   -0.1656    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4315   -1.3918    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1515   -2.5519   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4696   -0.0993    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5305   -2.4856   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1896   -1.2594   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4472   -3.8634   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2098   -0.9337   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4593   -2.3069   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1762   -0.8260    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8521   -2.1208   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5403    1.6928    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1119   -3.0253   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7934    0.7840    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5667    4.3092   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4500    0.9255   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4190    4.9079    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8886    3.8689   -2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3821    3.5158    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7285    5.2488    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5251   -1.1711    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1817   -1.1502    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6400   -2.4463    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8343   -2.9817   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2350   -4.1773    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5878   -4.1631   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6259    0.2290   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3655   -1.4882    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0018    0.8465    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1086   -3.3779   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2631   -1.2075   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 38  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 23  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 38  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24884503
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-93
-23
-69
-78
-74
-51
-13
-71
-84
-76
-39
-45
-47
-46
-82
-63
-91
-50
-27
-33
-25
-88
-75
-86
-81
-57
-58
-8
-68
-62
-44
-1
-60
-55
-90
-20
-87
-92
-10
-6
-72
-80
-77
-37
-85
-79
-65
-42
-48
-24
-26
-67
-22
-18
-83
-36
-38
-59
-66
-54
-2
-73
-4
-5
-41
-56
-40
-52
-7
-35
-89
-49
-34
-16
-70
-31
-53
-43
-64
-11
-30
-17
-19
-21
-15
-9
-29
-32
-28
-14
-61
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.34
-10 -0.05
-11 -0.03
-12 0.05
-13 -0.06
-14 -0.14
-15 0.03
-16 0.41
-17 0.14
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.14
-23 -0.15
-24 -0.15
-25 0.12
-26 0.38
-27 -0.15
-28 -0.15
-29 0.27
-3 -0.34
-30 0.27
-31 0.54
-32 0.09
-33 -0.15
-34 -0.14
-35 -0.15
-36 -0.15
-37 -0.15
-38 1.16
-4 -0.57
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.06
-5 0.6
-50 0.15
-51 0.15
-58 0.37
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-62 0.15
-7 -0.81
-8 -0.58
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 6 acceptor
-1 7 cation
-1 8 acceptor
-1 9 donor
-5 5 6 10 11 17 rings
-6 12 14 18 19 20 21 rings
-6 15 23 24 25 27 28 rings
-6 32 33 34 35 36 37 rings
-6 5 8 11 13 22 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017BB51700000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.8939
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.875
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18409166619138161402
-10258705 36 17983864377003147878
-10622 236 18408602600112071997
-11135609 99 18411699902291196876
-11497681 19 18262799550276516288
-11607047 403 17981318208240900624
-117089 54 18266184010012720483
-11963148 33 18188768319877119906
-12013929 27 18041561463911889351
-12522641 68 17320405810064221173
-12758862 65 17417817300408299857
-13690498 29 17967527957384871917
-14068700 675 18408887330088814008
-14178184 131 18130784599017689191
-15064981 113 13551184464545332904
-15264996 142 18262257568005847195
-15538507 19 18341613676846794320
-16126227 98 9223232944655490587
-16989713 51 18261111807948674812
-18608769 82 18341892961795943458
-19303781 99 18114187453430756513
-19841028 212 18334293201585650968
-20028762 73 18410577283850033742
-208703 8 18338793520263799463
-20982279 24 17534068743341962787
-21130935 74 18052816954630240546
-21792965 215 18058435656463288778
-22002106 203 18201146750325523463
-25242607 90 18334853884450526472
-32027 91 18198620124840716793
-3504750 166 18336830779939253677
-406291 66 18408604764152759108
-44280117 145 18265335019864447988
-44426695 248 15625931097366847788
-44426701 97 18338226172354694840
-45377200 153 18269848540913822990
-4760202 70 18114191831163266668
-5028188 123 18267596711267300364
-54039377 194 18408325479635775997
-57676310 51 18262800640571787915
-5874358 3 17168969116271654920
-6201460 15 17980477094682931815
-6691757 9 18055638309525286033
-7970288 3 18412263956678901741
-9511036 111 18411139121243226114
-9896288 288 17986678069379714745
-9962374 69 18113340791862263340
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.43
-29.7
-6.36
-1.13
-31.77
-1.85
-0.1
-41.18
--3.37
--8.1
-0.68
-0.93
--0.51
--3.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1612.783
-
-> <PUBCHEM_SHAPE_VOLUME>
-392.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1087421.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1087421.sdf
deleted file mode 100644
index 6905064211341c5b52aa516def4d1dc159ee1974..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1087421.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-44138048
-  -OEChem-10052115143D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    2.3121    2.9283    1.3333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5287    2.0768   -2.0824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6446    1.4785    0.2912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.5676    1.3298    0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4150   -2.6749   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0478   -1.2715   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9153   -2.6694   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9017   -0.6219    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8575   -3.4028   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3760   -1.3860    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2733   -0.5994   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9916    0.6729    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6731   -0.6698    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3590    0.6991    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2226    1.3301    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9817    0.2618   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5857   -0.9280    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2029    0.9352   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8067   -0.2545    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1154    0.6770    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8812    2.0886   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6277   -2.6247   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8672   -3.2072   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6873   -4.3912   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1946   -3.5657    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1621   -1.0899   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1149    1.1726    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2715    0.4563   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3561   -1.6491    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5057   -0.4674    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8399    2.5882   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1191    2.8502   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9761    1.4286   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44138048
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-2
-4
-1
-5
-7
-6
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.18
-10 0.28
-11 -0.15
-12 -0.15
-13 0.09
-14 0.08
-15 0.18
-16 -0.15
-17 -0.15
-18 0.18
-19 -0.15
-2 -0.18
-20 0.18
-21 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.18
-30 0.15
-4 -0.36
-5 -0.7
-6 -0.14
-7 0.14
-8 0.09
-9 0.25
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 acceptor
-1 5 acceptor
-6 13 16 17 18 19 20 rings
-6 5 6 7 8 9 10 rings
-6 6 8 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A17E4000000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.2627
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.397
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18338527429290581529
-10411042 1 17620198632965406910
-10608611 8 18189334576643459935
-11471102 20 18271528615211070922
-11595378 159 16153703181369710805
-12236239 1 16988556845628185067
-12403259 415 18042126458290575925
-12654215 9 18338511933359709966
-12730499 353 18411144615076389483
-12769317 202 18340759364811977049
-12895836 83 18045240468552339396
-13134695 92 18055626222821578598
-13140716 1 18341323500371453858
-13402501 40 18334294245320849533
-13583140 156 16588844876459214276
-14508225 48 17621887483474212574
-14790565 3 18340219569307505608
-14866123 147 10340120700610279354
-15342168 16 18410579487405581653
-17980427 23 17458631176458058255
-1813 80 16984354395901520846
-18186145 218 17988081218041231368
-18219364 16 18340777034402118947
-19049666 15 18044937866304022543
-19784866 34 18343863337982387650
-20600515 1 15874177397777353066
-20645477 70 18129661881322598167
-21033648 29 18339637957588950816
-21524375 3 18339640165196768322
-21639500 275 18271797987191578311
-22122407 14 17843421600496900721
-221357 26 18197777696426675981
-22907989 373 17689990558939769654
-23536364 44 17838071312158628430
-23557571 272 17313958389926149239
-23558518 356 17905036307396838802
-23559900 14 17460048288027663743
-238 59 18125691592115944413
-25 1 18343582953880059690
-335352 9 18413392030081802558
-350125 39 18124884717816134970
-3524813 1 18262234417704398325
-474 4 18272931630808177617
-495365 180 18268414772775188627
-5104073 3 18188218589806051899
-633830 44 18059305261689547199
-7808743 9 18117002298067360924
-81228 2 17402036194382056594
-8272917 22 18200599081707082775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.93
-9.56
-3.31
-1.29
-4.58
-1.27
--0.28
--7.47
--0.8
--2.59
--0.21
-0.79
--0.73
-1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-904.415
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1087650.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1087650.sdf
deleted file mode 100644
index 32a1b308a3270980bfa93c807fecf33158474a3e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1087650.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-46880136
-  -OEChem-10052115143D
-
- 62 68  0     1  0  0  0  0  0999 V2000
-    7.3214   -0.6833    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5057    0.4354    0.1979 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -7.2130   -1.5445   -0.7272 N   0  0  1  0  0  0  0  0  0  0  0  0
-    0.9286    1.2188   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8615   -0.1413   -0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5790    2.9771    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0328   -4.6770   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0904   -0.5660    1.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.6752   -0.1739   -0.3833 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.5558   -0.1285    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5314    0.7902   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2045   -1.8787    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1993    0.8499    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3055   -2.5100   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7569    1.6737   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3121    0.4469    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4275    2.0944   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9826    0.8674    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5402    1.6911    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1353    2.1352    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1378    3.4502    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2573    1.6538   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0388    0.5229   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1304   -0.5418   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5794    3.8015    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4720    0.5456   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4374   -1.9485   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2082   -0.0882    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1298    1.2017   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1450   -2.4609   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0273   -2.7987    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6024   -0.0660    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5240    1.2241   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2603    0.5900   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4148   -3.8199   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3473   -4.1426    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6507   -0.6476    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6425    0.1049   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6937    0.8784    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2097   -0.8311    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8354    1.8363   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2135    0.6059   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2582   -2.1740   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5422   -2.6860    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9233   -3.5060   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8436   -2.5770    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0253   -2.2429   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4166    2.0134   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6092   -0.1936    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1010    2.7323   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3076    0.5483    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5973    4.2421    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7913    4.8829    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7017   -0.5969    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5755    1.6959   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4785   -1.8341   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4763   -2.4384    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0363    1.7335   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3461    0.6106   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9623   -4.2693   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0512   -4.8473    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7069   -1.0862    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  1 62  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 35  2  0  0  0  0
-  7 36  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 49  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 50  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 36  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46880136
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-20
-16
-17
-13
-14
-19
-6
-10
-3
-11
-9
-18
-2
-4
-12
-5
-8
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.53
-11 0.37
-12 0.27
-13 0.1
-14 0.27
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.03
-2 -0.84
-20 -0.06
-21 -0.14
-22 -0.03
-23 -0.05
-24 0.23
-25 0.38
-26 0.05
-27 0.05
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-32 0.08
-33 -0.15
-34 -0.15
-35 0.16
-36 0.16
-4 0.6
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.15
-53 0.06
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.58
-60 0.15
-61 0.15
-62 0.45
-7 -0.62
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 2 cation
-1 3 cation
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-5 4 5 22 23 24 rings
-6 13 15 16 17 18 19 rings
-6 26 28 29 32 33 34 rings
-6 4 6 20 21 22 25 rings
-6 7 27 30 31 35 36 rings
-7 2 3 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02CB558800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.0053
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.031
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122346778749602452
-11135926 11 18412252935202100535
-11421498 54 17632020737222385832
-11719270 70 18408322185923497450
-11828422 8 13625823819191234678
-11963148 33 18408878534185832074
-12120059 20 18337684095577990475
-12202916 173 18187079576994860890
-1361 2 18411422795803043939
-1361 4 18341613694775886047
-13636023 20 18336825277916349384
-13692114 37 18341887558775077650
-13782708 43 17967529064985163393
-13811026 1 18338513037271657287
-13911987 19 18190765153262756108
-14068700 675 18342178894775381353
-14118638 360 18202003171151722801
-1454969 45 18408890654762194388
-15064981 113 14490474132028595755
-15183329 4 18113612418199006505
-15347590 135 18060412496254169200
-15483637 11 18049446138904180483
-15510800 12 18041575671426295323
-17492 89 18122063092238871478
-20028762 73 18343305902999251966
-20771845 140 18131344194844075830
-21197605 99 18411698769195589074
-22149856 69 18271536281822932576
-22224240 67 18342454863951340104
-22311459 1 18410858775938308128
-22956985 138 17902223413747188082
-23522609 53 18118154470089706501
-23559900 14 17968661661184286137
-23569917 315 18340209592842223390
-23569943 247 17556605157406536310
-24771750 20 18044668730537213484
-24893989 43 17701541942387001055
-25222932 49 18342457040993428919
-25223398 141 14563398248624701064
-255183 451 18127703629739179542
-2838139 119 8430314624458848931
-3178227 256 18412546539462055088
-45266715 3 17676773067780740986
-50009960 94 17753034008988562898
-5912855 24 18055924190372992569
-59755656 215 18408326592027043622
-6004065 56 18412544349002334600
-6376802 90 17608640622742621140
-7970288 3 18051976914070991959
-99344 41 18412825781551416523
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.11
-22.28
-4.58
-1.18
-28.01
-3.65
-0.07
-7.78
--0.19
--3.98
--0.65
--0.39
-0.32
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1597.832
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1088633.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1088633.sdf
deleted file mode 100644
index 30637e1957382cdb1ca9c26c17fe60640d4b2f27..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1088633.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-44138049
-  -OEChem-10052115143D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    2.2963    2.7994    1.3562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6868    2.5089   -1.9575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.3935    1.0303    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9139   -2.5332   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6558   -1.3406   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3985   -2.7151   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5748   -0.6022    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2915   -3.3665   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7639   -1.2538    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9340   -0.7752   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7808    0.6734    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9948   -0.4303    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1359    0.5046    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0634    1.2233    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2334    0.5380   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9143   -0.6232    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3914    1.3136   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0723    0.1526    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3109    1.1209    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7573    1.7749   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1035   -2.6322   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3018   -3.3329   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0326   -4.3309   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6254   -3.5709    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7731   -1.3345   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0453    1.2406    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5201    0.6846   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7388   -1.3719    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7877    0.0031    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2174    1.7181    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7569    2.1888   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0607    2.6010   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7855    1.1206   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44138049
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-2
-6
-4
-1
-8
-5
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.09
-13 0.08
-14 0.18
-15 -0.15
-16 -0.15
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.28
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-4 -0.7
-5 -0.14
-6 0.14
-7 0.09
-8 0.25
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 3 acceptor
-1 4 acceptor
-6 12 15 16 17 18 19 rings
-6 4 5 6 7 8 9 rings
-6 5 7 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A17E4100000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.8852
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.397
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18339657723086118145
-10411042 1 17548990957147149807
-10608611 8 18189617134046731775
-10871710 139 16892872197928775620
-11471102 20 18272090461310339930
-11543360 7 14261344791060911984
-12403259 415 18188780435720599869
-12654215 9 18266172834100919782
-12730499 353 18410576141974126547
-12769317 202 18340477864097156533
-12892183 10 17240203235343794026
-13134695 92 17910664376369312855
-13140716 1 18270959175815253890
-14790565 3 18269855201764780976
-15219456 202 18262805056023890547
-16945 1 18201719513877996994
-1813 80 12252181797468726202
-18186145 218 18060137690950322224
-18219364 16 18412549825016623553
-19049666 15 17973446503685202411
-204376 136 18411142449885396883
-20645477 56 18338802333209825072
-20645477 70 18057883546179484551
-21033648 29 18409719681797337673
-21524375 3 18339922722373336307
-21639500 275 18272080544621282443
-22907989 373 17834106820593886758
-231179 274 18409729551911031000
-23175994 123 17763471616883126759
-23536364 44 17766578858460008980
-23557571 272 17459485359664396205
-23558518 356 17905884039583579602
-23559900 14 17972878055641418475
-238 59 18125692670305839901
-25 1 18272371966489056082
-2748010 2 17770218576929041720
-350125 39 18125448750217307459
-474 4 18202283610708739553
-495365 180 18122321520499952821
-54672768 99 18117269255617066684
-6049 1 18044389236019368983
-633830 44 17916318155485220053
-77492 1 16916498126403803675
-7808743 9 18117848917741637924
-81228 2 17546433939766329755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-404.48
-8.28
-3.32
-1.3
-0.75
-1.34
--0.17
--6.47
--0.99
--1.27
--0.55
-0.84
--0.82
-1.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-865.058
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1089082.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1089082.sdf
deleted file mode 100644
index 9c0bf4b7b48221de6e3be5997e8e38449cd1d6aa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1089082.sdf
+++ /dev/null
@@ -1,425 +0,0 @@
-24822704
-  -OEChem-10052115143D
-
- 50 54  0     0  0  0  0  0  0999 V2000
-   -7.6133   -1.5058    1.1270 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7893   -2.2727    2.0153 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4809   -0.2725    2.5147 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4524    0.2485    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3765    0.8010    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9692   -0.2431   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9332    1.2676    2.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6376    1.8179   -1.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1895   -5.0985   -1.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9327    2.1340    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8850    2.5734   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3625    0.3952    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6862   -1.2813    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5651   -0.9484    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6195    1.9879   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4695    3.0273    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3719    2.4037   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1589    3.5746   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5172   -2.5790   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5067    2.4909    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0978    3.4050   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1677    3.9904   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4964    0.3697   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0933    0.8082   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5858   -3.4671   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2849   -2.9493   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2352   -0.1639    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5518   -0.5753    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0741    0.4922   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1295   -0.4528   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3904    0.0810   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3422   -1.1464    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3719   -4.7035   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1741   -4.2088   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2598   -1.5794    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4614    1.2254    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1992    4.0729    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1405    4.0394   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9401    3.2328    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8601    3.7387   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3814    4.7689   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2972    2.2179   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5699   -3.2247    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4176   -2.2971   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7962   -0.2591    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5261    0.8666   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1527   -0.7693   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8379    0.1682   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1735   -5.4314   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2339   -4.5466   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 33  2  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 22  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 29  1  0  0  0  0
- 25 33  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 34  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 33 49  1  0  0  0  0
- 34 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24822704
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-15
-124
-67
-48
-99
-111
-100
-32
-56
-31
-128
-103
-129
-104
-75
-57
-45
-73
-36
-53
-65
-96
-125
-50
-120
-16
-108
-126
-116
-21
-68
-35
-41
-112
-87
-134
-47
-127
-82
-44
-74
-23
-106
-26
-55
-105
-110
-66
-131
-5
-59
-37
-101
-76
-22
-115
-7
-29
-118
-18
-121
-19
-27
-83
-94
-114
-9
-98
-130
-78
-90
-10
-2
-64
-11
-133
-51
-43
-132
-113
-40
-102
-77
-95
-81
-91
-122
-71
-25
-123
-92
-80
-14
-39
-84
-52
-70
-85
-72
-60
-119
-61
-17
-109
-117
-107
-3
-63
-54
-34
-86
-69
-20
-93
-62
-28
-12
-33
-58
-4
-89
-30
-8
-38
-42
-6
-24
-49
-13
-97
-46
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.34
-10 -0.06
-11 0.03
-12 -0.03
-13 0.23
-14 -0.15
-15 -0.15
-16 -0.14
-17 0.12
-18 -0.15
-19 0.05
-2 -0.34
-20 0.38
-21 -0.15
-22 -0.15
-23 0.09
-24 0.54
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.14
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-33 0.16
-34 0.16
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.06
-4 -0.57
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.6
-50 0.15
-6 -0.71
-7 -0.58
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-5 5 6 12 13 14 rings
-6 11 15 17 18 21 22 rings
-6 23 27 28 29 30 31 rings
-6 5 7 10 12 16 20 rings
-6 9 19 25 26 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017AC3B000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.3816
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.876
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 18336820893319839810
-10462674 369 15287081413517550393
-10864689 126 18042962065695573099
-11093857 51 18263658401922636164
-12202916 173 18116126970689103450
-12623949 98 18411980235312768132
-12677640 9 16538189572356885256
-14725015 67 18117824513431623802
-15297060 5 18057038232681706720
-15392192 104 17972899217984133371
-15419008 42 18116408394374081317
-15420108 30 17688013624681700712
-15448158 91 18267574715927595382
-15484559 13 16735257035069090884
-15510800 12 18261668186295943859
-19301679 30 18261112998224418353
-1979834 28 18410852209101994328
-20775530 9 18124032334759911966
-21049683 271 18340780235039393414
-21133410 38 17916288610205426575
-21344244 181 18270133417757658404
-21796203 349 17201907143356304726
-2260408 40 18341623607058855737
-22864921 267 18339657663705435611
-23569914 2 8839639090913452251
-23572383 38 18261660524480125349
-25222932 49 17459172131503908312
-2835820 90 18189043197308531181
-3886686 26 17910686362787325929
-394071 54 18413387635787108635
-4167350 143 17913782876012143291
-4408954 64 17271754713909433818
-4435113 14 18260267404498055981
-4461854 278 18337952423928352642
-4573279 150 17977973206306246913
-5309563 4 17984411946055494526
-613672 6 18188756280566097101
-6376802 90 17327155674019691004
-6695519 79 17769900727885715144
-6700243 42 17096085766999390487
-86090 222 18259708878150700603
-9980921 177 18124903200342389641
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.11
-16.08
-6.25
-2.31
-29.91
-4.31
-0.62
-11.43
-8.7
--11.46
--3.81
-0.8
--0.93
-5.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1450.356
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1090143.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1090143.sdf
deleted file mode 100644
index e84bed5e64e1011dbda4ce4f07d39408830bbcad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1090143.sdf
+++ /dev/null
@@ -1,400 +0,0 @@
-46865419
-  -OEChem-10052115143D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -4.7575    1.2054    1.2826 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3093    2.0649    0.5979 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4417    2.9880   -0.0251 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6727    2.2830    2.0128 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4754   -0.5958    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6893   -2.1768   -0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6462   -3.0447    1.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0787   -1.2940    2.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9377    5.4284   -1.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3526   -0.8118    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9934   -2.1636    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9336   -2.6686   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3939   -0.4584    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8598    0.3309   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5323    1.4868    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6363   -2.1784   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3919   -2.6678   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2027   -3.6480   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3300    2.8296   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1229   -3.6473   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1746   -4.1372   -2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6011   -0.9097   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1450   -1.2022    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6379   -2.5609    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0775    0.3448    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4439    0.6194    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1030    3.4596   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3610    3.4975   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4911   -1.8897   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3339   -0.3606   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8574   -1.6151   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9534    1.9608    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9592    4.7476   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1162    4.7839   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0539    0.3081   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4809   -1.4323    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2083   -4.0398   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9140   -4.0380   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3842   -4.8992   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3553   -2.5680   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1464   -3.2882    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3918    1.1178    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2737    2.9739    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3318    3.0426   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1707   -2.8911   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4019   -0.1678   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5517   -2.3806   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0222    5.2830   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8866    5.3469   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 33  2  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 27  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 29  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 34  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 33 48  1  0  0  0  0
- 34 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46865419
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-81
-55
-114
-109
-32
-42
-68
-103
-21
-1
-61
-87
-19
-99
-85
-117
-101
-84
-93
-11
-59
-46
-26
-2
-77
-49
-94
-97
-60
-45
-118
-110
-79
-17
-116
-74
-56
-113
-95
-50
-9
-67
-86
-83
-71
-24
-25
-90
-115
-20
-107
-13
-41
-111
-22
-58
-27
-64
-98
-28
-7
-6
-91
-66
-75
-47
-92
-108
-82
-102
-65
-72
-57
-106
-62
-100
-112
-78
-104
-29
-76
-73
-80
-69
-35
-15
-52
-3
-96
-23
-51
-53
-16
-63
-39
-44
-12
-54
-38
-37
-70
-40
-43
-48
-14
-31
-18
-105
-30
-10
-34
-5
-33
-8
-36
-89
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.08
-11 0.31
-13 0.3
-14 -0.15
-15 -0.01
-16 -0.15
-17 0.12
-18 -0.15
-19 0.05
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.09
-23 0.54
-24 0.47
-25 -0.15
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-33 0.16
-34 0.16
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 5 acceptor
-1 6 donor
-1 8 acceptor
-1 9 acceptor
-3 7 8 24 cation
-5 1 10 13 14 15 rings
-6 12 16 17 18 20 21 rings
-6 22 25 26 29 30 31 rings
-6 7 8 10 11 13 24 rings
-6 9 19 27 28 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02CB1C0B00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.428
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.829
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18343023264049805446
-10462674 296 17765424740507300118
-10556698 54 17331681241365739757
-10675989 125 17040913166665442245
-10930396 42 17967818275856903155
-11204353 107 18412821392174234112
-11399510 152 17895771585987274347
-12107183 9 17536586305843822418
-13947947 63 17605535683683713536
-14415360 78 17989200448154150745
-14739800 52 17970909955924518883
-15419008 145 18335971061473879096
-15484559 13 14462379140432385896
-16067690 210 17971737020765509616
-16992828 155 18342171227936134421
-16993438 75 18409443661697689257
-18393751 57 18200329796291527627
-19246450 95 18122883375738757762
-19304152 47 18334579096236703418
-20691028 202 17846788420141698778
-21033648 144 18413110541333869059
-21049683 118 16377220521333012217
-21716022 299 15544006735110914511
-21859007 373 18339647720482014414
-21927370 108 18050006898376983311
-22956985 138 16816319775372906955
-23569914 2 17341201088629126776
-24771293 8 18268728143181177913
-25019877 29 17058949933923863031
-2838139 119 18339073766252694406
-3418910 222 17616532200489869028
-354706 109 18119224212966402500
-376196 1 18049717413422603767
-437795 171 18342170086303287388
-437795 96 18410008801815757008
-44249763 50 18129084771352462976
-50677037 204 17765143261104136552
-6036956 94 18334856151666219245
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.94
-15.74
-7.33
-1.68
-27.39
-5.78
-0.13
-11.55
-5.47
--8.26
--4.01
--1.75
--0.88
-5.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1461.749
-
-> <PUBCHEM_SHAPE_VOLUME>
-353.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1090356.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1090356.sdf
deleted file mode 100644
index bb8524311e91fa4796fd13aac4725c7e0beab266..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1090356.sdf
+++ /dev/null
@@ -1,549 +0,0 @@
-46886319
-  -OEChem-10052115143D
-
- 72 78  0     0  0  0  0  0  0999 V2000
-   -4.8138   -2.5227    3.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3056   -3.0012    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6085    1.4356   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1104   -2.3411    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0885   -1.7798    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0769    0.0030    2.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4263   -1.5545   -2.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0755   -1.1471   -1.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4513    3.5361   -0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6127   -1.1402   -3.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1606   -3.2396   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0024   -2.2567    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4759   -2.9377    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3798   -2.0080    2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9770   -2.1446   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1088   -1.6112   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7146   -2.4819    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6921   -0.7443    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6921    0.3473    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7163   -1.7528   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9786   -1.4155   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5843   -2.2859   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3405    1.6855    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3007   -1.2779    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3704   -0.8711   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3138   -3.1281    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0670    1.9591    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7703   -1.2665   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2720    2.7148    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7248    3.2618    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3320   -0.7172   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7087   -3.6869    2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9299    4.0176    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6565    4.2912    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8913   -0.8642   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8284    3.3596   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6115    2.6415   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0463    3.2527   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2815    4.2123    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9389    2.1943   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4093    4.1134    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0668    2.0955    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3018    3.0549    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3125   -3.1411   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8582   -4.2744    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3345   -1.4417    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6031   -3.2019    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2306   -3.6788    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8611   -1.9488    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7588   -1.0136    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3230   -2.0596    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0820   -1.3283   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5779   -2.9202    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0942   -0.9944   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3713   -2.6048   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2339   -1.4978   -3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1750   -3.6271    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3766    1.1300    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2697    2.5188    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3683   -0.4953   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9452   -4.7323    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6552    4.8190    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4040    5.3112   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5747   -0.7608   -4.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2896    4.5126   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0379    2.9188   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6186    4.4172   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5920    5.0402    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7670    1.4416   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5921    4.8600    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7606    1.2702    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1794    2.9773    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 37  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8 25  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 65  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 53  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 29  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 32  2  0  0  0  0
- 26 57  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 58  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 59  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 35  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 69  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 70  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 71  1  0  0  0  0
- 43 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46886319
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-49
-86
-152
-108
-168
-204
-107
-12
-57
-206
-59
-93
-64
-76
-36
-31
-45
-11
-212
-190
-161
-186
-118
-19
-37
-87
-75
-10
-80
-22
-210
-21
-135
-194
-164
-2
-213
-126
-219
-199
-58
-174
-205
-134
-8
-39
-90
-192
-181
-129
-23
-172
-116
-113
-177
-98
-133
-167
-94
-33
-85
-140
-27
-34
-202
-101
-43
-100
-159
-61
-51
-208
-137
-56
-42
-217
-3
-54
-203
-82
-207
-147
-209
-198
-130
-148
-138
-65
-72
-109
-103
-68
-67
-189
-78
-38
-4
-180
-20
-79
-81
-195
-123
-149
-115
-111
-16
-32
-71
-84
-151
-176
-157
-179
-160
-201
-25
-52
-110
-29
-218
-60
-156
-182
-146
-200
-139
-178
-14
-66
-41
-155
-73
-62
-136
-193
-120
-89
-191
-44
-173
-117
-119
-211
-106
-143
-154
-48
-6
-215
-165
-7
-69
-40
-187
-197
-47
-169
-24
-128
-88
-144
-30
-28
-150
-112
-18
-162
-105
-175
-124
-99
-77
-141
-158
-183
-184
-95
-214
-121
-15
-153
-170
-96
-163
-188
-142
-196
-46
-185
-53
-35
-216
-83
-63
-132
-122
-26
-17
-13
-104
-102
-125
-145
-92
-166
-127
-114
-91
-70
-50
-5
-131
-171
-97
-55
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.16
-10 -0.62
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.2
-19 0.17
-2 -0.56
-20 0.1
-21 -0.15
-22 -0.15
-23 0.05
-24 0.24
-25 0.36
-26 -0.18
-27 -0.15
-28 0.72
-29 -0.15
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.05
-33 -0.15
-34 -0.15
-35 0.16
-36 0.2
-37 0.57
-38 -0.14
-39 -0.15
-4 -0.84
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-5 0.33
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-68 0.15
-69 0.15
-7 -0.6
-70 0.15
-71 0.15
-72 0.15
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 donor
-1 8 acceptor
-1 9 donor
-3 5 6 24 cation
-4 7 8 10 28 cation
-5 1 5 24 26 32 rings
-5 5 6 18 19 24 rings
-6 15 16 17 20 21 22 rings
-6 2 4 11 12 13 14 rings
-6 23 27 29 30 33 34 rings
-6 38 39 40 41 42 43 rings
-6 8 10 25 28 31 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02CB6DAF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-148.5287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.379
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 17896054298879293159
-12422481 6 18129936781210468622
-12655387 17 18117017537249364793
-13560911 23 18336253545113854538
-14004919 189 17984407800963914566
-14017579 89 17047097378611831048
-14950920 106 18187372008058940602
-15264996 74 17485610846229545316
-15324884 4 17412487740004705463
-15513586 35 18058733644645045395
-16120349 306 18058730358832111121
-19301679 30 18046654423510166337
-19319366 153 16746512907127395069
-19611394 137 18194688056273879554
-22122407 14 18341043043138338663
-42626532 9 17906767745963659310
-469060 322 18199168616826548231
-581034 39 17346590902896210878
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-842.16
-14.03
-6.9
-3.28
-9.71
-5.45
--1.03
--6.76
-9.45
-4.65
-2.63
--3.55
--3.15
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1856.553
-
-> <PUBCHEM_SHAPE_VOLUME>
-454.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1090360.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1090360.sdf
deleted file mode 100644
index fdd0f427869cda7031fa6d265bbf39fe6bf016e7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1090360.sdf
+++ /dev/null
@@ -1,596 +0,0 @@
-46886323
-  -OEChem-10052115143D
-
- 72 78  0     0  0  0  0  0  0999 V2000
-    4.3445   -3.4300    2.5811 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3388   -0.7545    3.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9778   -2.3778   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7881    1.1099    1.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0832   -1.2628    1.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6303    3.5931   -0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8252   -2.8460    0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5852    1.4817   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9419    3.3619   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6441   -1.7880   -2.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5656    1.5066    3.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9236   -0.0607    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2754    0.2894    3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7206   -1.1944    2.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4312    2.1020    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0857    2.3513    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4212    2.8420    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4947   -0.6535    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2700    3.3402   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7218   -1.6510   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0656    3.8312   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7199    4.0802   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9026   -1.4936   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6505   -2.5537    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7018    0.7245   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9554   -0.9153    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7748    2.7723   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5281   -1.7176   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4803   -1.1169   -2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2690   -1.5646   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9565    1.2074   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2069   -1.9546    3.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6835   -0.9642   -3.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3088   -1.1878   -3.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0170    2.5470   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8735   -2.3033   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4010   -2.1686   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7666   -1.3827   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3068   -1.8073    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0535   -0.1058   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1338   -0.9548    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8806    0.7467   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4205    0.3222    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3142    2.2715    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8774    1.9261    3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0912    0.2072    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5125   -0.4042    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7591    0.5558    4.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0522   -0.0819    2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4991   -1.5691    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0567   -2.0300    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6775    1.8153    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4751    2.6545    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8365    4.4050   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4561    4.8525   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8152    4.5132   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3588    0.0822    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1391   -2.0178   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5508   -0.9457   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8458    0.5894   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8593   -1.9288    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1335   -0.6726   -4.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2999   -1.0649   -4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9599    3.0160   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1457   -1.6505   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0484   -2.1447   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1564   -3.3479   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0881   -2.7985    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6358    0.2372   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5525   -1.2844    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1020    1.7419   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0626    0.9867    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 37  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 25  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 27  2  0  0  0  0
-  9 35  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 65  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 52  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 54  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 29  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 32  2  0  0  0  0
- 26 57  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 59  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 35  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 69  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 70  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 71  1  0  0  0  0
- 43 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46886323
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-131
-167
-206
-265
-138
-116
-117
-132
-88
-164
-223
-183
-59
-231
-212
-83
-208
-24
-155
-41
-97
-174
-256
-226
-140
-66
-39
-105
-228
-78
-162
-129
-128
-216
-107
-203
-115
-204
-172
-219
-250
-252
-195
-111
-260
-53
-159
-152
-148
-200
-6
-199
-190
-185
-151
-168
-51
-222
-118
-3
-245
-86
-236
-213
-103
-144
-143
-16
-61
-234
-114
-145
-156
-153
-63
-253
-237
-142
-210
-71
-99
-136
-124
-163
-93
-95
-8
-197
-179
-74
-12
-209
-246
-10
-257
-166
-80
-150
-187
-243
-84
-135
-205
-244
-224
-158
-254
-110
-211
-113
-36
-249
-85
-130
-261
-70
-108
-96
-9
-169
-20
-5
-262
-26
-126
-264
-112
-54
-165
-46
-68
-149
-202
-232
-193
-76
-49
-139
-81
-176
-72
-175
-47
-233
-106
-215
-178
-38
-48
-251
-21
-191
-221
-255
-192
-15
-240
-90
-62
-242
-218
-119
-87
-55
-198
-173
-259
-180
-109
-94
-194
-141
-37
-241
-14
-247
-137
-4
-230
-60
-217
-32
-91
-154
-45
-19
-23
-89
-133
-196
-207
-160
-188
-2
-122
-186
-52
-220
-98
-50
-67
-13
-64
-134
-238
-181
-248
-101
-147
-146
-65
-34
-100
-17
-157
-18
-43
-258
-11
-35
-171
-161
-82
-92
-214
-30
-25
-189
-42
-121
-170
-69
-182
-104
-123
-184
-225
-29
-27
-127
-7
-77
-58
-201
-56
-33
-31
-263
-73
-28
-44
-75
-40
-79
-57
-22
-235
-227
-229
-125
-120
-239
-102
-177
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.16
-10 -0.55
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.2
-19 0.1
-2 -0.56
-20 0.17
-21 -0.15
-22 -0.15
-23 0.05
-24 0.24
-25 0.36
-26 -0.18
-27 0.72
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.05
-33 -0.15
-34 -0.15
-35 0.16
-36 0.2
-37 0.57
-38 -0.14
-39 -0.15
-4 -0.84
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-5 0.33
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-68 0.15
-69 0.15
-7 -0.57
-70 0.15
-71 0.15
-72 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-1 8 acceptor
-3 5 7 24 cation
-4 6 8 9 27 cation
-5 1 5 24 26 32 rings
-5 5 7 18 20 24 rings
-6 15 16 17 19 21 22 rings
-6 2 4 11 12 13 14 rings
-6 23 28 29 30 33 34 rings
-6 38 39 40 41 42 43 rings
-6 8 9 25 27 31 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02CB6DB300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.7973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.379
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10816530 23 16010745925019162887
-11093857 51 16987733444462617732
-11578080 2 16951139493808096269
-12422481 6 17917416610551242639
-13111901 51 17630632084354905545
-13165054 189 17766588767494068929
-14840074 17 18129395941395486605
-15297060 5 16557370286583205111
-15406563 5 18118675514241100283
-15790856 291 17465663386346856757
-17809404 112 17095817614752294450
-19319366 153 18046337806821330868
-20764821 26 18127429859743614421
-21814621 53 17240755147948754285
-21927370 108 17825922877457293570
-22019808 20 18128807548351690277
-24941158 1 16371594572939830252
-469060 322 18054535546701016759
-563151 74 18041554875278744706
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-842.16
-12.44
-4.8
-4.04
-6.58
-4.23
--0.4
--4.36
--4.28
--2.64
-0.36
--0.23
--2.84
--3.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1857.405
-
-> <PUBCHEM_SHAPE_VOLUME>
-454.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1091356.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1091356.sdf
deleted file mode 100644
index 8de7f48d1af91ec741ddee58ef0f0754b349a6b1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1091356.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-46866604
-  -OEChem-10052115143D
-
- 91 97  0     1  0  0  0  0  0999 V2000
-    6.3884   -3.8917   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5066    3.0557   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6673    2.0210   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7915    0.5301   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7066   -2.5162    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2475   -0.2415    0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9698   -0.9438    0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4925    1.3917    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0234   -1.4755    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0966    0.1036   -1.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8372    1.6244    1.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1167    1.7652    0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7453   -3.5839    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
-    7.8767   -2.9331   -0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
-    6.6455   -4.7825    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0545   -4.3521    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2806   -3.6547   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4808   -2.9826   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2874   -1.1685    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7981    2.1240    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7763    1.0159    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6459    0.3589    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8082    2.1667    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5424    2.0377   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8505    3.2532    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6016    3.1305   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7067   -1.2033    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4538   -0.3445   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2423    0.6829    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0112   -1.7488    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6557   -0.9456   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4428   -0.0830   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5483   -2.9094    2.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.3597   -2.0528    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8077    1.4792    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3234    0.1992   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3208    1.1789   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4544    1.7916    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9701    0.5115   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9690    1.3311   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5356    1.3076    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8851    0.7190   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7687    2.0877    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6011    0.8632   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4848    2.2319    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4010    1.6197    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8976    1.2315    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9057   -3.4955    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7654   -2.3166   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6352   -4.9599    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3253   -5.7085    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5015   -5.0439   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7075   -4.3266    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5811   -4.4871   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7677   -2.7428   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1947   -1.9961   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3229   -3.3397   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2507    3.0777    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3195    1.1985    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2959    2.3403    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8398    2.1195   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0354    1.0605   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3988    4.2519    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6126    3.2176    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1833    3.0052   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1452    4.1268   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3308   -2.0566    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7563   -0.3387    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5779    0.5627    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4023   -0.5433   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1419   -0.8737    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4939   -1.8504   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7028   -0.6950    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7504    0.7920   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4002   -0.9354   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.3687   -3.2564    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7404   -2.6249    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2221   -3.7678    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -14.0506   -2.4735    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.8532   -1.1561    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.2707   -2.7874   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5091    1.8626    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6459   -0.4206   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1288    2.4124    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3229    0.0997   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0316    0.1271   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6067    2.5683    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0752    2.2087    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8161    0.3585   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3435    2.8243    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0506    2.3307    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 37  2  0  0  0  0
-  4 47  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 88  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 91  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 18 57  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 58  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 59  1  0  0  0  0
- 23 60  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 61  1  0  0  0  0
- 24 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 25 64  1  0  0  0  0
- 26 65  1  0  0  0  0
- 26 66  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 67  1  0  0  0  0
- 27 68  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 69  1  0  0  0  0
- 28 70  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 36  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 71  1  0  0  0  0
- 31 72  1  0  0  0  0
- 31 73  1  0  0  0  0
- 32 74  1  0  0  0  0
- 32 75  1  0  0  0  0
- 33 76  1  0  0  0  0
- 33 77  1  0  0  0  0
- 33 78  1  0  0  0  0
- 34 79  1  0  0  0  0
- 34 80  1  0  0  0  0
- 34 81  1  0  0  0  0
- 35 38  1  0  0  0  0
- 35 82  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 83  1  0  0  0  0
- 37 40  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 84  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 85  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 86  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 87  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 89  1  0  0  0  0
- 45 46  1  0  0  0  0
- 45 90  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46866604
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-56
-35
-26
-38
-45
-23
-7
-53
-52
-16
-24
-39
-20
-41
-21
-44
-54
-27
-42
-31
-13
-50
-46
-51
-10
-25
-14
-5
-32
-19
-30
-1
-33
-34
-59
-36
-43
-22
-57
-28
-55
-11
-6
-29
-4
-9
-2
-15
-40
-12
-37
-47
-58
-3
-18
-48
-17
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.56
-10 -0.66
-11 -0.55
-12 -0.55
-13 0.37
-14 0.37
-17 0.28
-18 0.28
-19 0.72
-2 -0.56
-20 0.14
-21 0.48
-22 0.62
-25 0.28
-26 0.28
-27 0.27
-28 0.27
-3 -0.57
-30 0.27
-31 0.3
-32 0.3
-35 -0.15
-36 -0.15
-37 0.54
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.09
-41 0.12
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-46 0.12
-47 0.69
-5 -0.84
-6 -0.62
-7 -0.62
-8 -0.62
-82 0.15
-83 0.15
-84 0.15
-85 0.15
-86 0.15
-87 0.15
-88 0.37
-89 0.15
-9 -0.81
-90 0.15
-91 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 9 cation
-3 30 33 34 hydrophobe
-4 5 6 7 19 cation
-6 2 20 23 24 25 26 rings
-6 29 35 36 38 39 41 rings
-6 40 42 43 44 45 46 rings
-6 6 7 8 19 21 22 rings
-6 9 10 27 28 31 32 rings
-8 1 5 13 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-47
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-02CB20AC00000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-154.9287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.173
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10168742 298 18113341878120016823
-12089408 11 18201435844590119169
-12522641 33 18408041819855314592
-12559415 141 18341058493181057791
-131240 100 17968375758122556897
-14344974 52 17603581976117898477
-15065858 18 18261106349656852797
-15392192 104 18410854374250587116
-16067689 302 18342740702446524799
-16728433 110 18341890844583561521
-20105231 36 18413105083802150543
-20982279 24 18411424991143028179
-212700 22 18334287657416023995
-22149856 69 11887669589462007354
-45377200 153 18260827129733431067
-4874694 18 18334010610597588040
-5470011 282 18410006624615179580
-9937071 3 18343013372755765395
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-903.91
-55.3
-5.13
-1.67
-119.52
-6.03
--0.23
-17.28
-0.09
--16.99
-0.01
-1.99
-0.11
-5.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1956.362
-
-> <PUBCHEM_SHAPE_VOLUME>
-488.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1092754.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1092754.sdf
deleted file mode 100644
index 0d4ecbebd27c262ed879ad2604d1d935781174ce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1092754.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-44541014
-  -OEChem-10052115143D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    0.4617   -2.1199    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5762   -1.2058   -2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9731   -2.5630   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9985    4.0645   -0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4267    0.3762   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8376   -1.1640   -0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5180    0.6979    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6307    2.1366    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2454    0.3083   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6746   -0.7152   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5943   -0.0012   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7771    1.4742    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6776   -1.6072   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3926    1.8638    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2790   -0.8638   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6922    2.2360    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3057   -1.4955   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1163   -1.8317   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0118    1.8094    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7365   -2.3831   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0881   -1.6240   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9788    2.6898   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4672    1.4136    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7731   -2.6391    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2858    2.6157    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3603    3.0658   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8721    1.7896    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0409   -2.8144   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0828   -3.3452    1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3688   -3.5314    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3998   -3.7943    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6817    3.0080    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0555    2.3743    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6795    1.7750   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6609   -2.5170   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0582   -0.4058   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3926    3.1480    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8263   -1.1471   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4454   -2.0962    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0134   -2.7352   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7388    2.3911    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6871    3.0478   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7743    0.7731    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6632    3.7060   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5525    1.4403    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3395   -3.5480    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3834   -3.8953    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6828   -4.3545    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3379    1.2502    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4758    1.9057    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2479    3.4510    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5657   -2.0512   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7618    1.9359   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2527    2.2197   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8382    0.0285   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 28  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4 32  2  0  0  0  0
-  5 34  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 22  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 28  2  0  0  0  0
- 22 26  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 50  1  0  0  0  0
- 33 51  1  0  0  0  0
- 34 53  1  0  0  0  0
- 34 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44541014
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-9
-7
-6
-8
-2
-11
-5
-10
-3
-12
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.16
-10 -0.05
-11 0.11
-13 -0.3
-15 -0.1
-16 -0.15
-17 0.09
-18 0.26
-19 0.16
-2 -0.57
-20 0.09
-21 0.47
-22 -0.15
-23 -0.15
-24 0.08
-25 0.09
-26 -0.15
-27 -0.15
-28 0.08
-29 -0.15
-3 -0.53
-30 -0.15
-31 -0.15
-32 0.54
-33 0.3
-34 0.28
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.68
-52 0.45
-55 0.4
-6 0.05
-7 -0.57
-8 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 8 donor
-3 6 7 11 cation
-5 1 17 20 21 24 rings
-5 6 9 10 11 13 rings
-6 14 22 23 25 26 27 rings
-6 20 24 28 29 30 31 rings
-6 7 9 11 12 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02A7A45600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.694
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.193
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 17908721535830523358
-10688039 33 18265617778160147650
-108634 29 18342466893521785534
-10864689 126 17908994196885067029
-1100329 8 18409173203401705429
-11828532 37 17465100840801103627
-12156800 1 18122374451387142429
-12293681 4 18119243115164386635
-12422481 6 18128282123273794539
-12633257 1 17615409598823069706
-12788726 201 18191581055071917120
-13140716 1 18343582911526336248
-13402501 40 18272088288526587909
-13540713 4 18202003227603326428
-13947930 73 17533521143020180755
-140371 6 17975694205973889560
-14866123 147 18263641758629724466
-15361156 5 18341332279611719644
-15484559 13 17693090769123314365
-15968369 153 18059287785415352876
-17627616 140 18116986681687611403
-20739085 24 17475519846854380632
-20764821 26 18118991267652370009
-21133410 62 18189317002497024677
-21133410 90 16772953765667933899
-21197605 99 18202280325211797461
-22393880 68 17979918207293441877
-23516275 137 17131287748933657757
-24893992 56 18261105319313477623
-3052486 1 18334013912583451977
-4058900 60 17761788264612695604
-463206 1 18412831270256259913
-469060 322 17603579721269845493
-508706 21 18410856563977000473
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.41
-11.03
-5.52
-1.59
-4.44
-0.55
--0.13
--1.59
-0.55
--6.42
--1.45
--0.18
-0.96
-2.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1468.933
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1094408.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1094408.sdf
deleted file mode 100644
index 316b5b59db32538ed3173ead9139c24d0afb95e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1094408.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-24993189
-  -OEChem-10052115143D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -3.9472    3.6424    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3666   -1.4454    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9997   -1.7717   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7751   -4.5817   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9908   -0.8213    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9295   -1.7664    0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4668    1.5621   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4836    2.8156   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5824    3.8506   -0.9285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2769   -3.2233    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7161   -2.2744   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6565   -2.7213    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0108   -3.6312   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9200   -4.0629    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2329   -0.4060   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7074    1.0948   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8306    0.0861   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1279    2.5282   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4847    0.3079    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6170    2.6059   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8120    1.5344   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1192   -5.8887   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0497   -1.2070    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2500    0.5251   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4492    0.0242    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4834    1.8865   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9300    3.7544   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0737    2.7381   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6999    2.3166    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6826    1.3854    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6251   -1.1105    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2859   -1.9336    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5835    4.1871    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0760   -1.5842   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6580   -2.3661   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6978   -2.8768    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6583   -2.3425    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9055   -4.0151   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9984   -3.4979   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9367   -3.9421    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4931   -4.7701    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7218    1.0750   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7812    0.8458   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5700    3.1664   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4358    2.9358    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7085   -6.6078   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1115   -5.8432   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0436   -6.2921   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3347    0.1719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2458   -0.6677    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4510    4.6586   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8243    3.7596   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6342    1.7139    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0703   -1.3376    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6098   -1.9824    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2047   -0.2576    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4261   -3.6537    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1302   -3.7683    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8224    5.2541    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5102    4.0702    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1524    3.7050    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 32  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 21  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 32  1  0  0  0  0
- 10 57  1  0  0  0  0
- 10 58  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 24  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 27  2  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 32  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 51  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24993189
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-13
-40
-25
-11
-19
-24
-7
-20
-6
-37
-3
-27
-26
-10
-21
-23
-29
-36
-9
-8
-30
-42
-12
-28
-34
-35
-17
-2
-43
-33
-38
-16
-5
-18
-14
-44
-4
-41
-22
-15
-31
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.36
-10 -0.8
-11 0.37
-12 0.37
-13 0.27
-14 0.27
-15 0.1
-16 0.18
-17 -0.18
-18 0.14
-19 -0.2
-2 -0.57
-20 -0.14
-21 0.36
-22 0.27
-23 0.2
-24 -0.15
-25 -0.15
-26 0.1
-27 0.16
-28 0.72
-29 0.08
-3 -0.84
-30 -0.15
-31 0.26
-32 0.72
-33 0.28
-4 -0.81
-49 0.15
-5 0.31
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-57 0.37
-58 0.37
-6 -0.71
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-4 7 8 9 28 cation
-5 5 6 17 19 23 rings
-6 15 24 25 26 29 30 rings
-6 16 17 18 19 20 21 rings
-6 3 4 11 12 13 14 rings
-6 7 9 20 21 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017D5DA500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.0533
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.16
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17616529554404938364
-10462674 125 15547652634058901174
-10622 236 18198324329525339023
-10940486 97 18409732859072804900
-1100329 8 18335702685303453872
-11014199 57 18266733782362756459
-11552529 35 18340207521955291165
-11578080 2 17845357994796363360
-12107183 9 18121507860115620745
-12788726 201 18201715189653006117
-14117953 113 18194397780307818933
-14363568 33 15602023973562462624
-14904385 45 17976258268403650371
-15064986 96 17834688089274181825
-15250474 111 18337106890595730996
-15297060 5 17843403973212353633
-15320294 125 17680421152977746434
-15320467 1 18336826364559652298
-16110190 28 18337955576175943264
-16628084 112 18337385033379784535
-17492 89 18264209290917345283
-19311894 1 18335975376887934650
-19319366 153 17459762406060878834
-20764821 26 17036141848735400594
-20775438 99 17403121292621470327
-21133410 171 17476025505965415766
-21133410 221 15238301158918185923
-21133410 38 15098477042661266970
-229767 44 18267303127611515931
-23379529 103 18340493266588495062
-3246872 21 17762619890344911958
-3383291 50 18412820271045325715
-3737641 26 17833278888517752559
-3882209 13 17835762620618231186
-4017518 198 17914889834104648559
-44880168 125 16842790362543412839
-4573279 73 18261961860050550300
-4616759 239 18131055031886404120
-463206 1 18334580135602873392
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-627.54
-11.49
-7.45
-1.18
-9.77
-4.28
--0.01
-4.42
--1.94
--6.58
-0.51
--0.45
-0.11
--3.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1369.693
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1095626.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1095626.sdf
deleted file mode 100644
index 7af5eee95a911784ac3d6520bae2eb9b0eb9e3fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1095626.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-44605035
-  -OEChem-10052115143D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-    5.0932    4.4867    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1974    0.0627   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2605    0.0611    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1654    0.8439    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2807   -0.4398    0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2771    2.1852    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1671    2.4436   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5435   -0.8712    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7854    0.0895   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1148   -6.1140   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4180   -0.0116    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2879    0.2031   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2512    0.2180    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5467   -0.6617   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5096   -0.6477    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1250    0.4044    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9152    1.5402    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2932    1.3517   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0068    2.6035    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6330   -0.0924    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1456    3.4169    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4666    2.2805   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7840    4.7237    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0338    3.6479   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8928   -0.9289    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4605   -2.2537    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5843    0.4200   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7826   -3.3041    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6875   -2.4856   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3318   -4.5861    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2369   -3.7678   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5590   -4.8180    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0504   -1.0459    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5789    1.2588   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7113   -0.0312   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5404    1.2745    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6490   -0.0057    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1695   -0.4522   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2811   -1.7248   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2442   -1.7105    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1166   -0.4237    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1834    3.6672    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7178    3.0020    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1343    3.6223    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3695    1.6817   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1522    1.7622   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8765    5.4104    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1740    5.2197   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4313    4.1368   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0507    3.5386   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1832   -0.3594   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7339    1.3847   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8958    0.5083   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8298   -3.1548    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2360   -1.6913   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7953   -5.3961    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1927   -3.9365   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0043   -6.2827   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6238   -6.8762    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 18  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 58  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 56  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44605035
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-6
-22
-24
-15
-16
-4
-19
-14
-3
-17
-27
-10
-18
-20
-21
-23
-9
-13
-25
-12
-28
-2
-11
-8
-7
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.56
-10 -0.9
-11 0.26
-14 0.3
-15 0.3
-16 0.11
-18 0.41
-19 0.14
-2 -0.43
-20 0.78
-21 0.37
-22 0.37
-23 0.28
-24 0.28
-25 0.62
-27 0.28
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.1
-4 0.31
-42 0.15
-5 -0.66
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.4
-6 -0.71
-7 -0.84
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 10 cation
-1 10 donor
-1 3 acceptor
-1 6 acceptor
-3 7 9 18 cation
-3 8 9 25 cation
-5 4 6 16 17 19 rings
-6 1 7 21 22 23 24 rings
-6 26 28 29 30 31 32 rings
-6 5 11 12 13 14 15 rings
-6 8 9 16 17 18 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A89E6B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.9209
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.125
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338797798115354709
-10074138 170 17478020110816283856
-102385 1 18266178323149193756
-10319688 140 18410856538386759094
-10411042 1 18123186797486458878
-10721379 63 18341902865948226148
-11014199 57 17834960768168334594
-11135926 11 18338789130285035869
-11181472 205 18341897360502454625
-11297750 10 18042960965460759092
-11719270 70 18337949099344188120
-11763715 3 17762363331138169382
-11991303 11 17754179996878512612
-12107183 9 17910968950445195321
-12236239 1 17702954763594889901
-12788726 201 16965758248666851826
-131258 43 17986398781216116998
-13140716 1 18267586986864794594
-13248334 5 18411418406530453384
-13533116 47 18341894082966783793
-13540713 5 18129956555034749841
-13955234 65 18412544323163452346
-14400156 413 18337942447010383981
-14790565 3 17905612459874246404
-15276724 80 18411982434890892653
-15400415 2 18122627429398579985
-15927050 60 18197498630605306887
-19315958 150 18335142012574028557
-19319366 153 18271242845388539572
-19427546 62 18121782991641490324
-20505436 4 17844814870216677733
-20775438 99 18336251445039136747
-21049683 118 17979054296629302152
-21133410 32 16157982467793419994
-21703447 108 18262230028247899777
-21796203 349 17907617694290098466
-22311459 1 18410856551883642618
-23559900 14 18265324006766025481
-23845131 108 18193556894541410938
-249999 5 18410854382402678570
-255183 451 18056766429760662102
-27425 322 17983578786577004852
-32027 91 18335424513621194667
-3504750 166 16240959041704353882
-3627633 1 17690280405198064590
-4073 2 18260831544912026267
-44280117 145 17258505445068837422
-4516262 110 18339636858552122149
-46194498 28 17458634384466604935
-504843 32 17831862722104883852
-5309563 4 18122907521227185075
-5385378 56 18410859901214478105
-563151 97 18124025999598715535
-6669772 16 18340495581696635044
-6673363 416 17980771433983707102
-6679774 75 18189037838039081402
-6695519 79 17981064207731145923
-6697151 62 17975949013561904783
-70251023 43 18265332815622474635
-77188 2 18194965128634668454
-7970288 3 18194964028928901191
-9777508 108 17548416368406713536
-9962374 69 18340473500985838719
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.07
-16.45
-7.32
-1.07
-41.7
-5.37
-0.03
--2
--2.98
--21.99
-0.6
-1.05
--0.16
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1313.553
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1095627.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1095627.sdf
deleted file mode 100644
index 2b76eadf4c45aa535e07f5cdd581d5877725b1b1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1095627.sdf
+++ /dev/null
@@ -1,439 +0,0 @@
-44605037
-  -OEChem-10052115143D
-
- 68 72  0     0  0  0  0  0  0999 V2000
-   -6.4522   -0.1347   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7632    4.5805   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4296   -0.1487    1.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4814   -0.5961    0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4035    0.7873    0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5476    2.1256    0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8835    2.4920   -0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3442   -0.8858    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5594    0.1293   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0371   -6.0402   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6335   -0.0984    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5545    0.1011   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4236    0.1049    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7896   -0.7941   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6602   -0.7910    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8955    0.3793    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6570    1.5340    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8382   -0.2819    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0374    1.3791   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7106    2.5746    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1607    2.3635   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8796    3.4592    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8471    0.1890   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6928   -0.9106   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6808    3.7460   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4689    4.7833    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3243    0.3134   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0214    1.5146    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5912   -0.9368    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2918   -2.2213   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6630   -3.2907    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4999   -2.4204   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2424   -4.5591    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0795   -3.6888   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4507   -4.7581   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2414   -1.1235    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8736    1.1498   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0067   -0.1149   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7354    1.1537    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7835   -0.1084    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4497   -0.5954   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5002   -1.8504   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3679   -1.8473    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2390   -0.5859    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8745    3.6427    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8836    1.8587   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0440    1.7669   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8780    3.6383    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4927    3.0543    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0382    4.2238   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6847    3.6633   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5765    5.4680    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8189    5.2679   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3893    0.5606   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7587    1.0884   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1548   -0.6215   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0111    1.9395   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2699    2.2454   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9577    1.4419    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6679   -0.8685   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4910   -0.9305    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2484   -1.9176   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7262   -3.1670    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0101   -1.6106   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7441   -5.3841    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0201   -3.8319   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9129   -6.1851   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5817   -6.8162    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 19  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 67  1  0  0  0  0
- 10 68  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 60  1  0  0  0  0
- 29 61  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 64  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 65  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44605037
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-77
-50
-13
-83
-93
-68
-21
-63
-82
-23
-84
-66
-31
-45
-43
-71
-69
-65
-92
-81
-41
-47
-98
-62
-86
-72
-102
-52
-103
-19
-48
-80
-32
-42
-10
-58
-34
-79
-6
-85
-54
-59
-56
-8
-73
-91
-87
-89
-105
-29
-37
-60
-94
-36
-75
-97
-30
-88
-18
-55
-99
-12
-24
-15
-104
-78
-25
-35
-22
-28
-27
-100
-20
-38
-44
-90
-53
-64
-61
-51
-46
-74
-57
-76
-40
-33
-2
-3
-96
-16
-67
-70
-14
-39
-7
-9
-4
-5
-11
-17
-101
-95
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.43
-10 -0.9
-11 0.26
-14 0.3
-15 0.3
-16 0.11
-18 0.78
-19 0.41
-2 -0.56
-20 0.14
-21 0.37
-22 0.37
-23 0.28
-24 0.62
-25 0.28
-26 0.28
-3 -0.57
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.1
-4 -0.66
-45 0.15
-5 0.31
-6 -0.71
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.4
-68 0.4
-7 -0.84
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-3 7 9 19 cation
-3 8 9 24 cation
-4 23 27 28 29 hydrophobe
-5 5 6 16 17 20 rings
-6 2 7 21 22 25 26 rings
-6 30 31 32 33 34 35 rings
-6 4 11 12 13 14 15 rings
-6 8 9 16 17 19 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A89E6D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.6841
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.2
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338798901642413833
-10319688 140 18411139117518211430
-10411042 1 18123189001131716326
-10554248 39 18339347609789444949
-10835480 77 18335137648454953481
-11135926 11 18338789134775181964
-11181472 205 18341619188081275209
-11297750 10 18042960970188236564
-11719270 70 18337951307231678416
-11763715 3 17762365538999266366
-12013929 29 18270684152524188353
-12107183 9 17983028747505888609
-12440610 7 17896329184432822275
-12539765 74 17168426073107014752
-12660671 118 18201447943496791886
-13008946 170 18130492107175128896
-13248334 5 18411419510542672864
-13383665 225 17822026284545394197
-13533116 47 18342457036956716099
-13540713 5 18057902263388848753
-13782708 43 18114741539294891327
-13955234 65 18412546531188086186
-14118638 360 18272939332228579337
-14400156 413 18337942450983558965
-14675020 138 18199453532741904832
-15131766 46 18127680729274380213
-15183329 4 17775286084831229637
-15276724 80 18411982443269765797
-15351339 4 17317046836379972258
-15400415 2 18050854617177318200
-15664458 105 18188493467428425698
-1577012 14 17989212556173320633
-15927050 60 18197498639142513406
-19315958 150 18335143116132619229
-19319366 153 18271245049107662980
-20505436 4 17916585500019651052
-21133410 32 16157981372898499874
-21583282 1 18335431204636183014
-21703447 108 18334289825830845488
-21781055 127 14924218266477780365
-21796203 349 17835562304013485570
-22311459 1 18339642359983442697
-23522609 53 17702406034383668745
-23523766 6 18194121820554692150
-23559900 14 18265326214616527584
-23845131 108 18193559098149823154
-24180151 248 18260829263462089940
-249057 25 17846503582954421489
-255183 451 18128262177878565078
-27425 322 17983862460898704908
-32027 91 18335708200263430723
-4073 2 18262520428836824323
-4093350 32 18335135427265739273
-44280117 145 17330564143087420750
-4516262 110 18339919436786860093
-563151 97 18052533562763434583
-6376802 90 17968944218576768859
-6669772 16 18268721670475448220
-6697151 62 17975950116951800863
-70251023 43 18337390414314130970
-9962374 69 18340757178816594007
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-667.81
-22.01
-6.81
-1.19
-54.43
-3.82
--0.06
--1.22
--5.4
--24.44
-0.14
-1.64
--0.14
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1439.802
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL111779.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL111779.sdf
deleted file mode 100644
index 214a6bce4886e07a9699c888cb89781279873a75..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL111779.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-44340751
-  -OEChem-10052115143D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -3.9808   -0.8614    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0203    1.4057   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1634    2.1994   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3223    0.4629    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2878   -1.6747    3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3332   -2.4534   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1998    2.0891   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3606   -5.8710   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7958    0.9357    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4221   -2.3011    2.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7952   -0.5768   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2749    2.1462    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1457   -0.2520   -0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4914   -0.4885   -0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1581    0.0633    0.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8043    0.4209   -1.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5282   -0.1079   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2278    0.9473   -1.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.0270   -0.0557   -0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.2948   -0.3662    1.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6084   -0.9652   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5777   -1.9375   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2663    1.2623   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1751   -2.2080   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9367   -0.5537   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1103    1.6612   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1970    0.8092   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8385    3.0964    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0224   -1.4327    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5695    3.3385    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2020   -1.2529   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5343   -2.9639   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6350    1.0153   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2072   -3.5608   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1040   -4.2805   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7547   -4.5765   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6949    4.2230    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0826    4.6329    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1020   -0.6841    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1728    5.5093    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1949    5.7089    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5989   -0.3899    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8355   -2.1132    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0356    0.8529    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8415   -0.4708   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7186    1.1493   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1462   -0.9806   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2079    0.5229    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0786   -2.3749    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0324   -1.1118    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2665    2.1062    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6017   -2.7901   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2559   -3.8170   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4608    1.6096   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6728    2.0977    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7493    0.6512   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8417   -5.0789   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7692    4.1074   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1507    4.7989    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8984    0.3273   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6970    0.0322    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7647   -2.3600    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8475    6.3607    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5809    6.7160    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0963   -1.0818   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0804   -0.4713    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7710   -2.3096    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2557   -2.8563    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6080   -5.8991   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7560    1.0820   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2395   -3.2184    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 37  2  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  2  0  0  0  0
- 32 35  2  0  0  0  0
- 32 52  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 53  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 57  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340751
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-21
-28
-17
-13
-22
-24
-11
-25
-6
-19
-27
-18
-20
-16
-26
-10
-23
-12
-3
-8
-14
-7
-4
-9
-15
-1
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 0.08
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-69 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 21 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 20 rings
-6 17 21 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02A4960F00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.4426
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17979917429713787895
-102385 1 17836361927453339559
-10930396 42 18126252360753403138
-1100329 8 18339924934233462381
-11456790 92 18334586711846897713
-12058002 1 17199991917784059615
-12788726 201 18335704889074980856
-13140716 1 18269271447226205860
-13782708 43 17749391494231347563
-13911987 19 18337381661112688477
-14028597 1 17895747384267923952
-140371 6 18342466945404544140
-14068700 686 18055069861637977222
-14117953 113 18341898476401868814
-14394314 77 18411134766684464986
-14790565 3 18340214007435217741
-14937079 2 18412263977864185445
-14955137 171 18409173224802493913
-15131766 46 14834684077936438642
-15320467 1 18411983550505346341
-15324884 4 17824527790274759533
-15439362 3 18196927988803561293
-15815584 197 18197797526401607735
-15927050 60 17908146829744094573
-16087824 20 18339645538728603709
-16728300 4 17680126509557583682
-18681886 176 18340760520606313035
-19319366 153 17894628150003404354
-19841028 212 17241600638453204914
-20642791 105 18193830441188386616
-20775438 99 17190614342309476751
-21796203 349 18120404117901977113
-22223350 30 18056750147054216386
-22311459 1 18412544302421864756
-23559900 14 18270110340265230544
-24771293 8 18131636672730004745
-24771750 20 17975992164914173028
-283562 15 18198903608685819712
-3178227 256 18338248119615523019
-335352 9 18411699915413215780
-3383291 50 18412544310231746498
-42626532 9 16662356098200472801
-469060 322 18269849609516525049
-57527358 35 16009897063461420213
-6004065 56 18341885308185132911
-6086070 43 18264750199605070783
-9896288 288 17981324495945511736
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-14.99
-7.16
-1.29
-9.59
-3.89
-0.8
--5.05
-5.32
-0.07
--0.16
--1.15
--0.74
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1817.817
-
-> <PUBCHEM_SHAPE_VOLUME>
-421.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL111889.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL111889.sdf
deleted file mode 100644
index 3e5818198dc53c7ded4d77372381e0c518062661..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL111889.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-44340971
-  -OEChem-10052115143D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -4.1441   -0.9464    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6991    1.2050   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0960    2.0438   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2905    0.3034   -0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8471   -1.6708    2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5353   -4.0613    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3846   -2.5105    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0970    2.0439    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1107   -2.6766    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9018    0.8074   -2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8301   -0.6779   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3696    2.0587    0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0929   -0.3057    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4405   -0.5414    0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2042   -0.0461   -0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5900    0.2425   -1.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5754   -0.1975    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0282    0.7611   -1.6642 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9651   -0.2122   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5776   -1.0490    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4878   -0.4543    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5835   -2.0416   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3438    1.1796    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1776   -2.3022    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8946   -0.6257    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0216    1.5906    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1248    0.7441    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7193    3.0287    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3501   -1.4913    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6914    3.2608    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1726   -1.3175    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5163   -3.0791   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2333   -3.6568    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5557    0.9620    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0584   -4.3969   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7051   -4.6834   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5495    4.1661    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2315    4.5558    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0670   -0.5818   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0005    5.4529    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3689    5.6426    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3740   -1.3692   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3002    0.8465   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2215    0.7772    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5057   -0.6776   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3338    0.9139   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9724   -1.1637   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5229    0.4636    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2996   -2.4582    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3939   -1.1701    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3232    2.0020   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5755   -2.9157   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9765    1.3655   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7672    1.9854   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5527    0.4480   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7701   -5.2083   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3904   -5.7243   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6243    4.0585    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3012    4.7143    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5485   -1.4421    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4338   -1.1247   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4062   -2.3383    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6555    6.3127    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7760    6.6503    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5874   -5.0310    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0855   -0.8813    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8436   -1.4691   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3658    1.3933   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9563    1.4092   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9634   -3.1421    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0412    1.7286   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 53  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 54  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 55  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 31  2  0  0  0  0
-  8 34  2  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 29  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 33  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 34  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 37  2  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  2  0  0  0  0
- 32 35  2  0  0  0  0
- 32 52  1  0  0  0  0
- 33 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 66  1  0  0  0  0
- 42 67  1  0  0  0  0
- 43 68  1  0  0  0  0
- 43 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340971
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-12
-15
-23
-17
-19
-9
-18
-13
-21
-20
-11
-16
-4
-14
-7
-3
-10
-8
-5
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 -0.01
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.08
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.4
-54 0.4
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.53
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-65 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.57
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-1 9 donor
-5 11 17 20 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 34 rings
-6 1 15 16 18 19 21 rings
-6 17 20 23 25 26 27 rings
-6 22 24 32 33 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-43
-
-> <PUBCHEM_CONFORMER_ID>
-02A496EB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-166.6211
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18341620252937577393
-10190206 1 18338527327028674044
-102385 1 17763457718036251091
-10864689 126 18338505366376034533
-1100329 8 18267582584085388371
-12058002 1 17415313694930179235
-12440605 4 17838339579989772953
-12788726 201 18335696084244253330
-13140716 1 18123184868913527425
-13617811 41 18410289190824507700
-13911987 19 18336257968792668487
-140371 6 18342461464867973184
-14040222 275 18272099318044783228
-14790565 3 18411416181305397089
-14955137 171 18337117868384485699
-15198563 99 18268713818532543508
-15320467 1 18411410701243437057
-15324884 4 17679840856120785613
-15351339 4 18046327662229636817
-15950262 2 15792568535428594732
-16087824 20 18339642227440602929
-16112460 7 18200041771014190177
-16628084 112 18195522598004488398
-19311894 1 18341324586771852151
-19319366 153 17967246499403680546
-19611394 137 18115603663305475835
-20775438 99 17551471820550775396
-21133410 127 17538266738154184093
-21792961 116 18260546684752136298
-21796203 349 18120125941860836235
-22311459 1 18411978023695358778
-22440779 20 16664613455422335738
-23559900 14 18270390732683199704
-23576562 1 18189612933605640447
-24771750 20 17903087960002873148
-283562 15 18197213655071487640
-3178227 256 18337400421809619883
-335352 9 18412259554142485070
-3383291 50 18411974742118993706
-350125 39 18121496028007532467
-5171179 24 17979073009189730738
-5265222 85 18188777270182224342
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.07
-6.79
-1.27
-7.24
-5.17
--0.34
--6.43
--3.7
-0.57
-1.35
--0.92
-0.17
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1819.883
-
-> <PUBCHEM_SHAPE_VOLUME>
-420.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL112239.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL112239.sdf
deleted file mode 100644
index 740a5e3d9aac4f1f132094f849194c1537fab715..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL112239.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-44340974
-  -OEChem-10052115143D
-
- 73 79  0     1  0  0  0  0  0999 V2000
-   -4.0919   -0.8809    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5205    1.0938   -2.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8508    2.1213   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1555    0.5343   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8291   -1.4320    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2580   -2.9509    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3299    1.5601    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2040   -5.4418   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1503    4.7122    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3574    6.1882    0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0058   -3.3849    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0414    0.0361   -2.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7677   -0.7812    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1258    1.9232    0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1687   -0.7861    0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4953   -1.1154    0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0974   -0.0627   -0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4705    0.2090   -1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4835   -0.3811    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8714    0.8194   -1.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.8674   -0.0684   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6107   -1.3051    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4000   -0.3005    0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.6125   -2.1592   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1605    0.9798    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2266   -2.5088    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9533   -0.9659    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2297    1.3035    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2744    0.3877    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0238    2.7593    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3257   -1.2570    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3688    3.0809    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1828   -1.7383    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6126   -3.1361   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7171    0.5144    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0932   -3.8881    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2434   -4.4816   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9118   -4.8540    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9281    3.8427    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8216    4.4088    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4658    5.1630    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1137   -1.2381   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1116    5.4396    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3609   -2.1145   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4476    0.1549   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0565    0.7799    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4505   -0.7312   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1715    0.9624   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9407   -1.0325   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3710    0.6345    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0820    1.9219   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3421   -2.2394    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3456   -0.8653    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6561   -2.8934   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1223   -4.2183    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7911    1.2459   -3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5222    2.0672   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4121    0.6695   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6381   -5.9063    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9913    3.6516    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5401   -2.0077    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4409   -1.7541   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4289   -2.0482    3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2204    6.4757    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0741   -5.0139   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1074   -1.6600    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8195   -2.2757   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5545    0.7641   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1446    0.6875   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2537    5.6793    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2538    5.8205    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8229   -3.9090    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2457    0.9366   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 56  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 57  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 58  1  0  0  0  0
-  5 31  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7 35  2  0  0  0  0
-  8 37  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 73  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 51  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 61  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 27  2  0  0  0  0
- 23 31  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 34  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 36  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 35  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 39  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 40  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 54  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 55  1  0  0  0  0
- 37 38  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 45  1  0  0  0  0
- 42 62  1  0  0  0  0
- 43 64  1  0  0  0  0
- 44 66  1  0  0  0  0
- 44 67  1  0  0  0  0
- 45 68  1  0  0  0  0
- 45 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340974
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-20
-17
-15
-24
-4
-9
-18
-12
-11
-21
-23
-13
-16
-14
-10
-7
-19
-3
-8
-5
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-59
-1 -0.56
-10 -0.53
-11 -0.68
-12 -0.68
-13 -0.04
-14 -0.05
-15 -0.11
-16 -0.64
-17 0.54
-18 0.28
-19 -0.05
-2 -0.68
-20 0.28
-21 0.28
-22 -0.01
-23 0.28
-24 -0.15
-25 -0.05
-27 0.09
-28 -0.01
-29 0.09
-3 -0.68
-31 0.28
-32 -0.15
-33 0.54
-34 -0.15
-35 0.54
-36 -0.15
-37 0.08
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.08
-41 0.08
-42 0.27
-43 -0.15
-44 0.28
-45 0.28
-5 -0.68
-51 0.27
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.4
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.45
-72 0.4
-73 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-29
-1 1 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 acceptor
-1 12 donor
-1 13 cation
-1 14 cation
-1 14 donor
-1 16 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 13 19 22 24 26 rings
-5 14 25 28 30 32 rings
-5 15 27 29 33 35 rings
-6 1 17 18 20 21 23 rings
-6 19 22 25 27 28 29 rings
-6 24 26 34 36 37 38 rings
-6 30 32 39 40 41 43 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-612
-
-> <PUBCHEM_CONFORMER_ID>
-02A496EE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-166.4298
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-147.699
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051410966172018371
-102385 1 17907009934694580567
-10675989 125 17038080846888592405
-10864689 126 18337660924244797957
-1100329 8 18338793532747950227
-12058002 1 17487369068528095859
-12633046 712 18265043820247921006
-12788726 201 18262795151940076458
-13140716 1 18050275157464361808
-13911987 19 18335692789915036711
-140371 6 18342178877510414216
-14040222 275 18343592845458729508
-14790565 3 18339077073482890113
-14937079 2 18411132571835493921
-14955137 171 18336554905504061915
-15198563 99 18268431222674740228
-15320467 1 18410847755447794033
-15324884 4 17751057302256843509
-15439362 3 18267290122899865265
-15927050 60 17907295807770407085
-15950262 2 15575834980914849596
-16087824 20 18339079264501968433
-16628084 112 18123746457463289806
-19311894 1 18412257363366610363
-19319366 153 17822285756599871234
-19611394 137 18187942715108570723
-20775438 99 17694461091455529918
-21796203 349 18120689965503574377
-22311459 1 18411698764251664890
-22440779 20 16664335253168617074
-23559900 14 18341604984154168848
-23576562 1 18115869775241645295
-24771750 20 17974864066316228156
-3178227 256 18408892836937975123
-5171179 24 18122064479260315082
-5265222 85 18260554462985616350
-6700243 42 17842314491240419374
-9961470 85 18126553742577307641
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-835.72
-14.87
-7.87
-1.25
-8.44
-6.31
--0.33
--9.03
--3.3
-1.06
-1.24
--0.85
-0.05
-1.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1884.985
-
-> <PUBCHEM_SHAPE_VOLUME>
-436.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL112263.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL112263.sdf
deleted file mode 100644
index d9aa7e8f362e55d4db2e9312843642345c51bec4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL112263.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-9927800
-  -OEChem-10052115143D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    4.2792   -1.8015   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7157   -2.2373   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9616    0.6863    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5201    2.2989   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4385    1.0122    0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5443    3.4084   -0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2305   -2.5808    1.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4730    1.2595   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3579   -0.7964   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0680   -1.0197   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7054    0.4551    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1256    0.0082   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7628    1.4830    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8473    2.2387   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7875    0.9897    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3786   -0.3211    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5731    2.1186   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8901    3.3123   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6119   -0.6104   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7344   -1.3326    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3473   -2.6473    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3776   -2.3815   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9282    1.1649   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1550   -1.8831   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4311   -2.8241    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1538   -0.1245   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0386    2.4563    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9075    3.2336    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6554    2.1142   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4219    4.2537   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1694    0.1203   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7736   -1.1834    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1244   -3.3967    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6123   -2.0690    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3941   -3.1621    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1824   -1.7411   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3525   -2.2392   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2689   -3.4158   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8782    1.2924    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0714    0.4439   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6209    2.1332   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1121   -2.1328   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8102   -3.8319    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9927800
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-11
-13
-66
-40
-3
-72
-52
-26
-64
-73
-79
-46
-44
-62
-12
-50
-43
-21
-16
-76
-22
-63
-31
-48
-6
-34
-60
-45
-42
-59
-51
-29
-36
-7
-55
-58
-47
-1
-78
-39
-2
-30
-14
-41
-81
-65
-37
-71
-24
-27
-80
-53
-17
-10
-28
-77
-4
-69
-32
-70
-9
-19
-54
-68
-25
-74
-20
-23
-35
-38
-5
-61
-56
-75
-8
-49
-57
-18
-33
-15
-67
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.36
-10 0.08
-11 0.08
-12 -0.15
-13 -0.15
-14 0.72
-15 0.31
-17 -0.15
-18 0.16
-19 -0.15
-2 -0.36
-20 0.16
-21 0.28
-22 0.28
-23 0.28
-24 -0.15
-25 0.16
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-4 -0.6
-42 0.15
-43 0.15
-5 -0.62
-6 -0.62
-7 -0.62
-8 0.1
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 7 acceptor
-4 4 5 6 14 cation
-6 5 6 14 15 17 18 rings
-6 7 16 19 20 24 25 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00977C780000000B
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.6555
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18198048370114616688
-10616163 171 18411703179367080517
-11828532 37 16811242179183988971
-12363563 72 18262810686768083827
-12553582 1 18193301756499032567
-12633257 1 18196376909500449105
-13140716 1 18270117894732798680
-13402501 40 18412826910716248239
-13631057 29 18410857698186392616
-138480 1 15743316724238480241
-13911882 115 18130797767307653974
-14117953 113 18271530918041841263
-1454969 45 18267584804852992916
-14790565 3 16968017220633608413
-14840074 17 17987801946445988911
-14866123 147 18338519626273755129
-15196674 1 18411980222148375780
-15250474 111 18188202088225539874
-15352361 1 18337391642711603163
-15685185 35 16885275613071212628
-17492 89 18409728426682879706
-17980427 23 17968106334428427348
-19141452 34 18339931424747295929
-20261772 1 18059573650022512230
-20403669 9 18411142450344384743
-20642791 13 18412266112873894621
-21033648 29 17703215291382628320
-21796203 349 17833021564194785153
-221490 88 18271249301146196734
-22393880 68 18268157474380422934
-23558518 356 18262246525312436857
-23559900 14 18339918221421774392
-3004659 81 17895468262601286569
-463206 1 18050287265467896239
-474229 33 18342175609245809516
-5104073 3 18271240522011543656
-5309563 4 18195250142622317515
-9709674 26 18270121184656304397
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.96
-11.58
-4.03
-0.94
-4.76
-0.72
--0.1
--4.34
-1.79
--2.8
-0.01
-0.19
--0.61
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1032.647
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL112346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL112346.sdf
deleted file mode 100644
index 1892dff9dc9d3cdda9f358e11b5037d1e829e16c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL112346.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-20579089
-  -OEChem-10052115143D
-
- 63 66  0     1  0  0  0  0  0999 V2000
-   -6.3361    1.6568   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2071    2.4858    1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5140    3.4403   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7234   -0.0517   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1543    1.3892   -0.5804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2305   -1.6504   -1.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1993   -2.0982    0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5444   -2.0299    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4943   -4.1271    0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0576    1.9903    0.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.7037    1.4146   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8682   -0.7026   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1768   -0.0593   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0847    3.5058   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5183   -0.7597   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0007    4.1843    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6902   -0.4968    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4893   -1.1928    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1580   -2.1173    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0547   -2.3078   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0822   -2.8546    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0901   -4.2331    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3539   -2.7893    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3372   -4.8212    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7903   -0.6455    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8706    0.2497    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9533   -0.1683   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1966    1.2038   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1138    1.6220    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2769    2.0990   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4830    1.8130   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0449    1.9160    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0226    4.1350   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2114    1.7676    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9125    1.8073    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4662    1.7225   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7663   -0.6234   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9028   -1.7689   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3666   -0.2918    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0059   -0.4850   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0430    1.7838   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0581    3.8987    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9666    3.7731   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0035    4.0048    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1560    5.2686    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0154    3.8551    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9541    0.2111    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8269   -1.0071    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8570   -3.0102   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8124   -4.8317    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4441   -5.8994    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3734   -2.6091    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0074   -0.1507    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6731   -0.8616   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7779    0.8508    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2849    2.5366    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3053    2.1875   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2970    1.3042    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4380    1.3741    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4313    2.7468    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9329    4.0528   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4813    3.7450   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2879    5.1910   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 29  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 47  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20579089
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-24
-47
-18
-54
-58
-14
-23
-42
-55
-51
-17
-4
-30
-15
-59
-50
-16
-22
-56
-39
-33
-34
-49
-57
-28
-53
-45
-46
-37
-26
-25
-44
-21
-29
-8
-3
-19
-32
-38
-43
-11
-52
-7
-27
-20
-10
-13
-31
-36
-12
-2
-48
-6
-35
-40
-5
-41
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 0.27
-11 0.37
-12 0.37
-13 0.27
-15 0.41
-17 -0.15
-18 -0.15
-2 -0.36
-20 0.16
-21 0.31
-22 -0.15
-23 0.72
-24 0.16
-25 0.1
-26 -0.15
-27 -0.15
-28 0.08
-29 0.08
-3 -0.36
-30 0.08
-31 0.28
-32 0.28
-33 0.28
-4 -0.84
-41 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.15
-6 -0.62
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 16 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 7 acceptor
-1 8 donor
-3 4 6 15 cation
-4 7 8 9 23 cation
-6 25 26 27 28 29 30 rings
-6 4 5 10 11 12 13 rings
-6 6 15 17 18 19 20 rings
-6 7 9 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-013A031100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-138.0335
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.055
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18338239370767075698
-10411042 1 17761496194100021419
-10675989 125 17760646962916206409
-10864689 126 18264774264375480268
-11135609 187 18338233740281774457
-12061779 8 16734983213713208228
-12107183 9 18261944138894758842
-12925494 130 18339921627694518584
-13150687 139 18338522945766938838
-1361 2 18336828593853244801
-13947920 24 18343306997730661826
-13947947 74 18272083869353757521
-14347329 18 18411695487328554306
-14739800 52 18334849528989711050
-14790565 3 18337953389625769090
-14931854 50 18129941157465749213
-14932702 115 18128546044677416352
-15320467 1 18410575085064791588
-15400415 2 18337671914792451269
-15419008 42 18131361774329991534
-15538507 32 18340484573353109057
-15890870 6 18409729539084118957
-16758388 162 18187919522696251826
-16992787 43 18340770348262087025
-18608769 82 18411423942923152931
-19053607 189 18121202196120151137
-20511986 3 17749095691032428929
-21133410 127 17825672149006951141
-21133410 221 17413278585350079112
-21792964 463 17536036911561535204
-23522609 53 17557704656777112273
-23559900 14 18271236231345236497
-23569914 2 17555692785967330760
-2838139 119 18411417324009024790
-3418910 222 17396996020759425076
-3493558 16 18120382214112202772
-3918712 181 18337101277237564141
-4144715 1 18190470544492331738
-4173938 77 17191532009074800721
-44249763 50 17487325187506446746
-4756261 7 17912120238157062897
-5265222 85 18410852175153991969
-5283173 99 18340209708578824674
-5372103 7 17387110011398606493
-563151 74 16443063855063112339
-6036956 94 18337118954980563125
-6327066 14 18335699425544673599
-6700243 42 17335103351438693430
-7288768 16 18040156197625539835
-7808743 9 18409445920666013794
-7970288 3 9727341437941479901
-9961470 85 18194957667781473861
-9981440 41 18335144142277077443
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-631.63
-18.27
-6.33
-1.04
-12.28
-1.72
--0.09
--19.79
-4.68
--2.5
--0.2
--0.1
--0.43
-1.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1350.753
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL112602.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL112602.sdf
deleted file mode 100644
index ce2c53ad2b7f674eb5608f5e81d8fa3cb893bc30..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL112602.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-44340902
-  -OEChem-10052115143D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0316   -1.0511    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6087    1.0899   -2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0154    1.9133   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1906    0.1500   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7278   -1.7738    2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4592   -2.5433    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1740    2.0332    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1151   -6.0470   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5291    4.6833    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2433   -2.6593    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9981    0.7983   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7204   -0.7621   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2910    1.9813    0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1971   -0.3176    0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5464   -0.5369    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1013   -0.1465   -0.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4894    0.1233   -1.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4715   -0.2663    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9330    0.6252   -1.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.8597   -0.3510   -0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6910   -1.1040    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3806   -0.5737    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4585   -2.1234   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2554    1.1142    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0499   -2.3670    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0029   -0.6645    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1051    1.5421    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2176    0.7086    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7865    2.9770    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2320   -1.6128    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6265    3.1920    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2884   -1.3410    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3794   -3.1726   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6457    0.9441    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3760   -3.7172    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9068   -4.4854   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5507   -4.7556   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6037    4.1250    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1813    4.4809    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1761   -0.5829   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0401    5.4055    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3312    5.5787    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4921   -1.3538   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3934    0.8431   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1284    0.6835    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3948   -0.8017   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2397    0.7642   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8563   -1.3079   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4260    0.3498    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1707   -2.5843    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2793   -1.3024    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2433    1.9116   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4401   -3.0222   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4309   -3.9534    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8872    1.2382   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6866    1.8675   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4538    0.2826   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6147   -5.3021   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6796    4.0305    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6640   -1.4317    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5505   -1.1404   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2797   -2.4430    2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6854    6.2735    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7362    6.5879    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1964   -0.8508    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9649   -1.4578   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4528    1.3775   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0415    1.4200   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8524   -6.0561    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7068    5.6393    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1013   -3.1142    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1269    1.7182   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 37  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 60  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 61  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 63  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 65  1  0  0  0  0
- 43 66  1  0  0  0  0
- 44 67  1  0  0  0  0
- 44 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340902
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-20
-14
-12
-17
-22
-25
-4
-16
-10
-19
-9
-15
-21
-24
-8
-18
-7
-5
-13
-11
-3
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.15
-39 0.08
-4 -0.68
-40 0.27
-41 -0.15
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-69 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-153
-
-> <PUBCHEM_CONFORMER_ID>
-02A496A600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.4538
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.62
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18341057303042139313
-102385 1 17763176247365122211
-10864689 126 18338223899941720741
-1100329 8 18267300013870924723
-12058002 1 17415033323760102659
-12440605 4 17838338484831050273
-12788726 201 18335414617878595778
-13140716 1 17979622765114642200
-13911987 19 18336256869333976623
-140371 6 18342178899032853368
-14040222 275 18271817847336685596
-14725015 67 18270389495985760954
-14790565 3 18411416168209362209
-14955137 171 18336554926984043235
-15198563 99 18340488842366531324
-15320467 1 18411410696906135337
-15324884 4 17679559385460024317
-15439362 3 18123737910589465057
-15950262 2 15720227267364248884
-16087824 20 18339360761037963625
-16628084 112 18268144250171331022
-19311894 1 18341042020899880567
-19319366 153 17894623756368041762
-19611394 137 18115884043033844995
-20775438 99 17551190345505453972
-21792961 116 18260265214123172954
-21792965 169 18263381239415129750
-21796203 349 18048068356449792115
-22311459 1 18411696570341028274
-22440779 20 16664613455422394194
-23559900 14 18270391836547791056
-24771750 20 17902806489368576572
-283562 15 18269834207684355040
-3178227 256 18336836363802225899
-3383291 50 18411973651186705562
-5265222 85 18261396706051133038
-57527358 35 15287582601445277781
-6700243 42 17842034150129598734
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.87
-7.43
-1.26
-10.28
-3.35
--0.34
--6.34
--3.57
--0.72
-1.31
--0.86
-0.11
-1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.338
-
-> <PUBCHEM_SHAPE_VOLUME>
-428.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL113.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL113.sdf
deleted file mode 100644
index face0d4a5e6368f34a35b998a30fdca4d68f0471..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL113.sdf
+++ /dev/null
@@ -1,174 +0,0 @@
-2519
-  -OEChem-10052115143D
-
- 24 25  0     0  0  0  0  0  0999 V2000
-    0.4700    2.5688    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1271   -0.4436   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9686   -1.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2182    0.1412   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3477    1.0797   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4119   -1.9372    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8579    0.2592   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3897   -1.0264   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0307    1.4220   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9061   -0.2495   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5032   -1.1998    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4276   -2.6960    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1926    1.2061    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2969    2.1881    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5163   -1.5787    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0451   -3.1973   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5186   -2.7596    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0447   -3.1963    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1992    0.7801    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0468    1.8092   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0466    1.8083    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8087    3.1651   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9322    2.1027    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9346    2.1021   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2519
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.57
-10 0.69
-11 0.04
-12 0.3
-13 0.26
-14 0.3
-15 0.15
-2 -0.57
-3 -0.42
-4 0.05
-5 -0.42
-6 -0.57
-7 -0.24
-8 0.29
-9 0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 2 acceptor
-3 4 6 11 cation
-5 4 6 7 8 11 rings
-6 3 5 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-000009D700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-22.901
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.487
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18338799025773621285
-11132069 177 18339075025094499008
-12524768 44 18342463625094026902
-13140716 1 17978511158789908153
-16945 1 18338517550775811621
-193761 8 15816500986559935910
-20588541 1 18339082691204868851
-21501502 16 18338796715286957384
-22802520 49 18128840606503503494
-2334 1 18338516344016692929
-23402539 116 18270382932679789735
-23552423 10 18262240993325675966
-23559900 14 18199193898169584358
-241688 4 18266458702623303353
-2748010 2 18266180539182415717
-5084963 1 17698433339235542986
-528886 8 18267580380709240570
-53812653 166 18198902694142226312
-66348 1 18339079396917369615
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-256.45
-4.01
-2.83
-0.58
-0.71
-0.08
-0
--0.48
-0
--0.81
-0
-0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-550.88
-
-> <PUBCHEM_SHAPE_VOLUME>
-143.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL113185.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL113185.sdf
deleted file mode 100644
index 4a76410afa3dec5e8c5412621cbb8824240bc449..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL113185.sdf
+++ /dev/null
@@ -1,324 +0,0 @@
-15550318
-  -OEChem-10052115143D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-   -4.4402    2.9971   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9153    0.8639    0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9261    2.5498   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3654   -2.1610   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2330    1.5450    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0604   -1.7551   -0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9889    0.8509    0.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9098   -4.0015   -0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7644    2.3613   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8915   -0.8535   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2460   -1.2990    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9314    1.7331   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6774    0.6611    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6653    1.5117   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1574   -0.6322    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1454    0.2184   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1859   -2.2700   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5433    1.3500   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2019    0.5828    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0502   -2.6628   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5072   -1.5381   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5092   -0.5845   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4185    2.5479    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0403   -0.0993    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4605   -3.6205   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3626   -4.4474   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6602    3.2314   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6112   -0.2854    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0546    3.2060   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6901   -1.5038    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1759    0.0799   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0645   -2.8965   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0018    0.4481    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5041    1.2395   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9934    2.3946    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7414   -2.4436   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4780   -0.8005   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4739    2.6770    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9886    3.4671   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0871    0.1577    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4544   -4.0456   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4785   -5.5244   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7273    2.2751   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3224    3.1914   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5079    3.1464   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7871    2.5519   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6369    4.2558   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0849   -0.7576    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8294   -0.9911    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5754    0.0605    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5433    4.0141   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6229    3.6366    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3032    2.5071    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 43  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 24  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15550318
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-28
-15
-39
-44
-2
-31
-47
-30
-32
-1
-5
-34
-22
-41
-17
-21
-36
-46
-10
-20
-19
-45
-42
-25
-33
-11
-35
-14
-37
-18
-23
-26
-29
-6
-3
-40
-4
-38
-16
-27
-24
-12
-13
-8
-43
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 0.1
-12 0.08
-13 0.08
-14 0.08
-15 -0.15
-16 -0.15
-17 0.31
-18 0.37
-19 0.41
-2 -0.36
-20 0.72
-21 -0.15
-22 -0.15
-23 0.27
-24 0.16
-25 -0.15
-26 0.16
-27 0.28
-28 0.28
-29 0.28
-3 -0.36
-30 0.15
-31 0.15
-32 0.4
-35 0.4
-36 0.15
-37 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.36
-44 0.36
-5 -0.87
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 9 cation
-1 9 donor
-3 5 7 19 cation
-4 4 6 8 20 cation
-6 10 12 13 14 15 16 rings
-6 6 8 17 20 25 26 rings
-6 7 11 19 21 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00ED476E00000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-124.3763
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260831518292779672
-10165383 225 18272093824628546203
-10190206 1 18128804416919651071
-10369192 42 18411419531226602188
-10411042 1 17474104779342346526
-10864689 126 18411700942422972604
-11135609 187 18264190462508876341
-12107183 9 18263628625273712058
-12925494 130 18050848815388761729
-13402501 40 18411418388722992729
-13726171 33 18336266743206035553
-14114211 80 18130795516607835483
-14251764 75 18198911314126154993
-14765038 42 18202015316860384761
-14790565 3 18410578404763021788
-15297060 5 18343305894520301664
-16126227 98 18340772645225396336
-18608769 82 18340491178838724307
-19053607 189 18194946479280742457
-21133410 127 18042683889116993068
-21365058 113 17123685557482608999
-21756936 100 18342169025145548862
-23559900 14 17761208818106485259
-23569914 152 7996836451865793441
-2747138 104 18188228562894368091
-5104073 3 18045789983947960739
-5219985 13 18412543215225939966
-5252454 2 18201428164972036923
-6327066 14 18409160004740267172
-636775 72 18125434474780503792
-7288768 16 18113898264566805259
-7808743 9 18338230574521235250
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.31
-17.3
-5.16
-0.87
-20.57
-3
--0.09
--20.33
--2.96
-0.14
-0.99
--0.69
--0.18
-1.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.211
-
-> <PUBCHEM_SHAPE_VOLUME>
-302
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL115220.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL115220.sdf
deleted file mode 100644
index 98c3483a47c2b5d23e43de016048babcecf7bff4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL115220.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-449087
-  -OEChem-10052115153D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -0.8451    1.3198   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6068   -0.0933    1.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4870    0.4473    1.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4820    1.2422    0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7013   -0.7774   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3843   -1.9077   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2180   -2.1673   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5933   -0.2098    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3806    0.2898   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7591    0.6714    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6701    2.1449    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6340    1.5209   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8877    1.3582   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5049   -0.3723    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3604    0.3774    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1793   -0.1239   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5507    1.6023   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6893    0.8668   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9949   -1.3632    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3237   -0.8736   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1336   -2.0984    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7968   -1.8540   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4280   -0.0468   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8832   -1.9132   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3814   -2.3169   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2768   -2.3473   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7706   -2.7468    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0419    0.3484   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3440   -0.3618    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1783    1.4592    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7282    3.1487   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6476    2.3174    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8331    0.1923    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1914    2.3621   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1914    1.0742   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4926   -1.5714    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8579   -0.6996   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5022   -2.8618    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6831   -2.4267   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-449087
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-26
-14
-3
-5
-25
-21
-12
-22
-11
-6
-8
-2
-7
-19
-24
-4
-20
-9
-10
-23
-17
-16
-13
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.35
-11 0.2
-12 0.57
-13 -0.14
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.1
-24 0.1
-25 0.1
-26 0.1
-27 0.1
-28 0.15
-29 0.27
-3 -0.71
-30 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.49
-5 -0.01
-6 -0.2
-7 -0.2
-8 -0.24
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 4 donor
-5 2 3 8 9 10 rings
-6 13 14 15 16 17 18 rings
-6 14 16 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0006DA3F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.0095
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.472
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15051725391729855210
-10319926 262 16343434933580743369
-10378564 45 14346066500188107090
-10447042 23 18040718048272327234
-10498660 4 14273453686663409797
-10622 236 17679849432642987690
-11069576 57 17387117685962748074
-11796584 16 18198624328822181468
-12555020 224 18186238450794959459
-12596602 18 17632856425708937810
-12839892 36 17418097620175718127
-12892183 10 15625949690042997648
-12895836 83 13045945711649017129
-12895837 130 11459012873908757322
-13075007 39 15554162657448763298
-13103583 49 17917722257561782089
-13533116 47 18200026386588918049
-14576447 43 17895202044033817392
-14848178 5 18343013398245838143
-15163728 17 12468628392548320793
-15183329 4 16153703194059141205
-15188451 53 17489862752821212087
-15348495 7 15195282058148447887
-15728490 51 18130780218429958778
-15880784 105 18060420217972279792
-17134984 74 17676767664674608090
-17349148 13 18201727292580442447
-17857418 61 18413670218785987335
-18222031 100 18411135835793971152
-19377110 9 10951758690946285501
-19784866 240 18413105065683148229
-20028762 73 18201998828634468366
-20567600 247 18334573525632452146
-20645477 70 17603589650743889272
-21315759 148 16917069915442144162
-21637258 2 18409727335945321992
-21774942 28 13045935799149880678
-22061861 79 17530682121749435231
-221357 26 17385442102823359476
-2215653 11 17240198842051133759
-22393880 68 16081092609912348745
-23522609 53 18123785060292067144
-23559900 14 16877949364181304900
-270888 7 8790880791832293086
-2748736 6 8141825862954128591
-2838139 119 11025806413661883486
-2871803 45 17168147815060607440
-3004659 81 18186799175564534648
-312425 54 16701752544463231643
-314194 84 18335710429239868824
-3472631 163 11530484432432907843
-34797466 226 15719686458235963853
-351380 3 18411702067112858618
-3882209 13 15941434649003201834
-392239 28 13973961013203651031
-4259306 186 18040437668005907448
-439807 62 18263644121373511519
-44062 13 18410004404502248389
-46194498 28 15648484318409193509
-465052 167 18343024427595137255
-5085150 59 17418089915532124327
-5104073 3 17131560547997354569
-5283384 97 18187361008790101090
-543368 44 10881400937779550023
-559249 180 18273215284193065561
-59682541 52 15647319810983350746
-76465 3 18413387644340132681
-7808743 9 7925907076019605353
-7970288 3 18342455898669751958
-960060 61 17749388195601336677
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.94
-16.4
-2.26
-1.59
-10.65
-0.45
-0.04
-13.52
--2.39
--0.51
--0.23
-0.35
-0.11
--2.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-946.397
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL115531.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL115531.sdf
deleted file mode 100644
index 2200defe0eede9009e028cde2cc0657abebd98c1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL115531.sdf
+++ /dev/null
@@ -1,494 +0,0 @@
-10369873
-  -OEChem-10052115153D
-
- 78 82  0     0  0  0  0  0  0999 V2000
-    1.1364    4.1155    1.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9658   -2.7308   -0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2512   -2.0387    0.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0241   -4.0888   -2.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6532    3.5028   -1.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0583    1.8119   -1.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9183    0.7709   -1.7986 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1980    1.0009   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5951    2.3334   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5439   -0.2169   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1018    2.4044   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0660   -1.5823   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5052    3.7516   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3990   -2.7563    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2622   -2.3604   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2165   -2.5741   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0194    3.8328   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9189   -2.4347    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9660   -1.9744    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2494   -1.4830    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1375   -1.2653    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3582    5.1512   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9159   -3.2835   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3854   -3.3830   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1062    5.2986   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0017   -0.8453    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7507   -0.4033    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3869    0.0151    3.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9862    0.2372    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0279    4.2525   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5491    2.4208   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8613    2.0353    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7364    0.9761    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2413    0.3726   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1588   -0.7370   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3860   -0.5828    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8192   -1.9648   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2736   -1.6562    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7068   -3.0381   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9340   -2.8837   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1123    0.9120   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2697    1.0016   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7467    2.4620    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1254    3.1515   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6454   -0.1324    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4777   -0.1859   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5471    1.6250   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9493    2.2454   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9239   -1.6748   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1465   -1.6301   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6310    3.8938    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0449    4.5652   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8383   -3.6986   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5983   -2.7049    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7268   -3.1009   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4444   -1.3732   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4910    2.9968   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9023    3.7067   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8530   -3.4509    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9820   -2.1878    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9236    5.9873   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4354    5.2484    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4489   -3.7565   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1723    5.2938   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4778    6.2773   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0727   -1.0163    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8202   -0.2124    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9790    0.5098    4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4638    0.9073    4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3900   -4.4735   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4665    3.7267   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4864    2.4781    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0024    0.6408    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6725    0.3671    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8654   -2.1056   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2296   -1.5359    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4421   -3.9944   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6250   -3.7195   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 14  1  0  0  0  0
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-  4 24  2  0  0  0  0
-  4 70  1  0  0  0  0
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-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 43  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 45  1  0  0  0  0
- 10 46  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 14  1  0  0  0  0
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- 12 50  1  0  0  0  0
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- 13 51  1  0  0  0  0
- 13 52  1  0  0  0  0
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- 14 54  1  0  0  0  0
- 15 16  1  0  0  0  0
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- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 57  1  0  0  0  0
- 17 58  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 59  1  0  0  0  0
- 18 60  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 27  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 61  1  0  0  0  0
- 22 62  1  0  0  0  0
- 23 24  1  0  0  0  0
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- 29 69  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 72  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 73  1  0  0  0  0
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- 35 36  2  0  0  0  0
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- 38 76  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 77  1  0  0  0  0
- 40 78  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10369873
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-1
-128
-24
-117
-15
-70
-14
-104
-22
-66
-92
-8
-45
-87
-108
-28
-132
-151
-79
-26
-9
-13
-34
-94
-111
-59
-77
-163
-110
-19
-161
-31
-167
-113
-36
-144
-95
-17
-48
-149
-154
-43
-69
-112
-4
-51
-148
-39
-134
-130
-107
-53
-165
-143
-155
-65
-62
-85
-139
-133
-105
-40
-119
-131
-2
-124
-126
-78
-55
-160
-38
-21
-138
-115
-25
-74
-68
-162
-63
-71
-84
-86
-76
-52
-100
-49
-29
-91
-20
-7
-73
-140
-103
-141
-27
-54
-33
-12
-47
-164
-44
-41
-159
-83
-72
-30
-97
-56
-81
-11
-137
-88
-135
-58
-170
-136
-61
-116
-152
-153
-169
-106
-157
-122
-125
-50
-82
-3
-102
-98
-121
-129
-60
-10
-150
-99
-168
-146
-90
-18
-46
-93
-35
-114
-156
-16
-64
-32
-37
-57
-158
-166
-123
-89
-118
-142
-109
-127
-101
-172
-145
-6
-67
-23
-80
-147
-96
-120
-75
-42
-171
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-14 0.37
-15 0.14
-16 -0.12
-18 0.14
-19 0.35
-2 -0.38
-20 -0.14
-21 0.09
-23 -0.14
-24 0.49
-25 0.06
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.49
-30 0.57
-31 0.43
-32 -0.15
-33 -0.15
-34 0.31
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.85
-40 -0.15
-5 -0.55
-6 -0.31
-63 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.31
-70 0.4
-71 0.37
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-78 0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-3 2 4 24 cation
-6 15 16 18 19 20 21 rings
-6 2 3 16 19 23 24 rings
-6 20 21 26 27 28 29 rings
-6 35 36 37 38 39 40 rings
-6 6 7 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009E3B5100000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.858
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.876
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18339077082473803253
-10864689 126 18265321834088217029
-11093857 51 16895642413322258433
-11513181 2 17907013229451494181
-12156800 1 18120626103924889856
-13347071 3 18268429045146770310
-13761468 95 18044082467917047029
-14674994 50 18268158552565271040
-15001296 14 17973710666071151885
-15297060 5 17912922790892057377
-15781502 589 18268438004306209716
-15975801 100 17096922464950969405
-17977149 70 18340761654520344841
-19311894 1 18410008810843431309
-20764821 26 18122660229694418468
-21133410 62 17681260080555462317
-21133410 90 17489579065398768064
-354706 35 15955261532141049909
-437795 70 18334580113996083728
-4394409 98 17917994957836456639
-508180 173 18260829297657927729
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-787.43
-15.13
-7.25
-2.35
-10.96
-7.96
-2.56
--9.75
--6.27
--4.96
--3.22
--0.25
--0.74
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1675.558
-
-> <PUBCHEM_SHAPE_VOLUME>
-434.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL115769.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL115769.sdf
deleted file mode 100644
index e237d1c7850d2577542578a3f1a21f2b673f73ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL115769.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-9819053
-  -OEChem-10052115153D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -5.9711   -1.4266   -0.1229 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1566    1.6671    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3820   -2.0710   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7460   -2.5331    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1161   -2.6874    0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1081    4.1079    0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3912    0.1527    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7375   -0.2986    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4205   -0.9597    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6970   -1.6889    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1183    1.4963    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8614   -1.0809   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0022    0.3097    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1232   -0.5184    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9376   -1.8934    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5276   -1.0951   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5770   -1.1830    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3393    2.1900   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3907    2.1047    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9172   -1.2119   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9667   -1.2999    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8310    3.4824   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8802    3.4008    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6368   -1.3145   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2561    2.3509   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0590   -3.0280   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1188   -0.0847    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9810   -1.0156   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0691   -1.1726    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1396    1.7479   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2305    1.5949    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4392   -1.2229   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5272   -1.3793    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0211    4.0672   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1091    3.9210    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9898   -3.6911    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9604   -2.2928   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5649    1.9441   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2814    2.2794   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0162    3.4048   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 27  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9819053
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 0.11
-11 0.05
-12 0.05
-13 0.08
-14 -0.15
-15 0.41
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.19
-25 0.28
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.57
-5 -0.9
-6 -0.62
-7 -0.05
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 5 donor
-1 6 acceptor
-3 4 5 15 cation
-5 3 7 8 9 10 rings
-6 12 16 17 20 21 24 rings
-6 4 8 10 13 14 15 rings
-6 6 11 18 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0095D3AD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.416
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 16820553998856222409
-10411042 1 18410292476205872930
-104564 63 18340771442486658777
-10688039 33 18333168358340775629
-1100329 8 17038377697030700914
-11045515 52 18409442596846181543
-11578080 2 17416094288198699313
-12236239 1 17775004613611727731
-12422481 6 17982759405901219553
-12788726 201 18335412427160743386
-13004483 165 18341043047681270907
-13132413 78 18270409398637694921
-13134695 92 18269833271777006317
-13140716 1 18339648840940652521
-13911987 19 17828784055077084300
-14170010 4 18267582589029266963
-14178342 30 18122331399178104034
-14790565 3 17904495347281120101
-14955137 171 17979096073132279930
-15081414 286 18337110184756869965
-1601671 61 18193556894098383449
-17357779 13 18339066134374831965
-17980427 26 17483939837895809645
-1813 80 18271820024552743055
-18785283 64 17683530898362559089
-20739085 24 18267045958034094531
-21041028 32 18411422795707409501
-21236236 1 18266741269244841562
-21478907 32 18338514136255692809
-21641784 216 18261409822997222092
-23175994 123 18260550043653867127
-23558518 356 18189343385616135376
-23559900 14 18335410241143520050
-25147074 1 18263659389712502388
-283562 15 18336544898214866666
-3027735 51 18194399992079189907
-350125 39 18339647750662543824
-3886686 26 17253959002456004282
-46194498 28 17532929618327429519
-5104073 3 18122896535634428490
-70251023 43 18410856521217887978
-7164475 11 18411419467144788948
-81228 2 18262521368732834209
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.42
-8.54
-4.31
-1.14
-2.48
-4.52
-0
--7.96
-0.48
--0.95
--0.09
-0.79
-0.49
--0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1083.401
-
-> <PUBCHEM_SHAPE_VOLUME>
-256
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1159461.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1159461.sdf
deleted file mode 100644
index 620f9c9a54d6f9940ec61ea9639db36a4ee5db25..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1159461.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-46905119
-  -OEChem-10052115153D
-
- 68 73  0     1  0  0  0  0  0999 V2000
-    3.3269   -2.2912    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4759    2.4798    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3144    2.5697    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6156   -1.5804    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0689    0.6931   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1705    0.4840    3.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3756   -1.5083    3.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5508    4.1435   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6853    0.9945   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0752   -0.0615    1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2635    2.6853   -1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5294   -4.5093   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9506    5.2937    1.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7547    0.4281   -3.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2618   -4.3678   -3.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0065    2.0985    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8280   -3.7647    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8437   -1.3618    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5331   -3.7647    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2028   -0.1658    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.7364   -1.1484    1.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.0430   -1.1447   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7967   -0.5242    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1582    0.9674    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6592    3.5257   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.1250    3.0662   -1.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8201    1.8652   -1.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.7328   -2.3124   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4704    3.7292    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8926    2.1669   -0.6977 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.4062   -1.0703   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8739    0.1310    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4072    1.0988    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6719    2.1404   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8349   -3.4014   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2854    5.0059    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6842    0.1033   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4933   -2.1709   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2006   -3.3259   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7110    1.1028    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4545   -0.1787    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8162   -0.1750    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7908   -1.3871    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4887   -2.5915    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5142   -1.3794    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8504   -2.5876    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2289    0.2257    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2581    4.4400   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9669    2.7992   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3328    1.6318   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0082    3.7776    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5556    2.9549   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0673    1.9203    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8449   -1.6831    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0401    4.9318   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6265    5.8512    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0054   -2.1310   -3.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8717    1.0200    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1772   -1.1263    3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8725    3.8205   -3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8926   -4.3634    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4470    6.1194    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7647   -4.1373   -3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3361    0.7661    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7267   -1.4059    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8950   -3.5737   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1315   -0.4397    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9127   -4.4930    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 29  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 32  2  0  0  0  0
- 11 34  2  0  0  0  0
- 12 35  1  0  0  0  0
- 12 61  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 62  1  0  0  0  0
- 14 37  2  0  0  0  0
- 15 39  1  0  0  0  0
- 15 63  1  0  0  0  0
- 16 40  2  0  0  0  0
- 17 44  1  0  0  0  0
- 17 66  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 67  1  0  0  0  0
- 19 46  1  0  0  0  0
- 19 68  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 28  2  0  0  0  0
- 22 31  1  0  0  0  0
- 23 32  1  0  0  0  0
- 24 33  2  0  0  0  0
- 24 34  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 35  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 38  2  0  0  0  0
- 32 33  1  0  0  0  0
- 33 53  1  0  0  0  0
- 35 39  2  0  0  0  0
- 36 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 57  1  0  0  0  0
- 40 41  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 45  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 65  1  0  0  0  0
- 44 46  1  0  0  0  0
- 45 46  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46905119
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-34
-30
-29
-32
-8
-16
-20
-26
-9
-12
-28
-15
-27
-14
-37
-22
-33
-17
-31
-24
-10
-36
-4
-6
-21
-7
-39
-11
-3
-25
-38
-2
-23
-19
-13
-35
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.36
-10 -0.57
-11 -0.57
-12 -0.53
-13 -0.68
-14 -0.57
-15 -0.53
-16 -0.57
-17 -0.53
-18 -0.53
-19 -0.53
-2 -0.43
-20 0.28
-21 0.56
-22 -0.14
-23 0.62
-24 -0.12
-25 0.28
-26 0.28
-27 0.28
-28 0.08
-29 0.28
-3 -0.56
-30 0.56
-31 0.09
-32 0.49
-33 -0.14
-34 0.71
-35 0.08
-36 0.28
-37 0.63
-38 -0.15
-39 0.08
-4 -0.68
-40 0.63
-41 0.09
-42 -0.15
-43 -0.15
-44 0.08
-45 0.08
-46 0.08
-5 -0.43
-53 0.15
-54 0.4
-57 0.15
-58 0.4
-59 0.4
-6 -0.68
-60 0.4
-61 0.45
-62 0.4
-63 0.45
-64 0.15
-65 0.15
-66 0.45
-67 0.45
-68 0.45
-7 -0.68
-8 -0.68
-9 -0.43
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-26
-1 1 acceptor
-1 10 acceptor
-1 11 acceptor
-1 12 donor
-1 13 acceptor
-1 13 donor
-1 14 acceptor
-1 15 donor
-1 16 acceptor
-1 17 donor
-1 18 donor
-1 19 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 8 donor
-5 1 20 21 22 28 rings
-6 20 21 23 24 32 33 rings
-6 22 28 31 35 38 39 rings
-6 3 25 26 27 29 30 rings
-6 41 42 43 44 45 46 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-840
-
-> <PUBCHEM_CONFORMER_ID>
-02CBB71F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.3188
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-132.523
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 17535777383450878403
-10439779 11 18194688292122923855
-11763715 3 16879919526453139620
-12047536 79 17273990038793132513
-12166972 35 16877936170342361171
-131258 38 17608351764869622250
-13636023 51 17987796294068657691
-14068700 675 17822560660291761064
-14705955 166 17268909083396450081
-15200665 1 17690856562155517673
-15264996 154 18119546559041715647
-15484559 13 17534925261559641404
-15927050 60 17116920764626283693
-17974551 9 16985473711570341625
-18603816 31 15653491189635504274
-19315092 285 16444724143712851672
-1979834 28 18201722881337987867
-22121540 332 18060139825955575214
-22223350 30 17836657322550704227
-25222932 49 17968087655309240306
-255183 313 17843941836857702370
-463206 1 18189339150852092049
-469060 322 17699810112413971485
-4756261 7 18123178276144100426
-50009960 94 17825370033119165651
-50080093 196 18194675093657294447
-613672 6 18411411788033232485
-6823239 73 18200053792585083285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-835.14
-12.56
-6.46
-3
-21.66
-2.82
-0.29
--11.56
--9.41
-1.71
-2.27
--4.27
--1.04
-1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1874.412
-
-> <PUBCHEM_SHAPE_VOLUME>
-429.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1159462.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1159462.sdf
deleted file mode 100644
index 158f6d192fc82cceaed60282914bd307d57c7690..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1159462.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-10349127
-  -OEChem-10052115153D
-
- 69 72  0     1  0  0  0  0  0999 V2000
-    2.3199    2.5104   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5956    1.3451    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5762    3.3231    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4530    3.4524    2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9186    1.4860    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7129    0.6416   -1.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9206    3.0963    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6595    1.2549   -2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0403    1.7234   -3.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2953    0.4063    1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6746   -2.6150    2.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3937   -2.0901    2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1865   -2.4094   -1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7237   -2.9544    2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0681   -3.8450    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5555   -0.3125   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1706   -3.5526   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8457   -2.8462   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4148    2.2583    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.3197    2.5502    1.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2150    1.6658   -0.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.5499    3.3432    0.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.2445    2.6946   -0.2384 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.3646    1.5135   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7129    1.9024    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5876    0.8695   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6822    0.8504    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8654    0.8546   -2.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2416   -0.3711   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9136   -0.1206   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2242   -0.4053    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0507    1.1187    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6746   -1.0921    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4215   -0.8174   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9614    0.1313    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1347   -1.3927    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5521   -1.3955   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2597    0.2390   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5033   -1.1244    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0346   -1.9844   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2876   -2.2591    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4676   -2.7052    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2445   -0.6763   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5367   -2.3106   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8829   -1.9511   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0392    3.1978   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6074    1.6257    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5796    0.6682   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2349    4.3598    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0136    3.3951   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9667    1.0811   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0283    2.5021   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3126    4.1550    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2251    3.9579    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1597   -0.6245    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4099    2.0957    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7479   -0.7629    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8665   -0.2554   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5071   -1.6922   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5434    1.2339   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4250    1.3204    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7034   -2.6200    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8962   -2.8910    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4295   -1.7874   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9141   -2.4978    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5355   -4.2068    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6148    0.6043   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2006   -3.6202   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4095   -3.6706   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 26  2  0  0  0  0
-  9 28  2  0  0  0  0
- 10 35  1  0  0  0  0
- 10 61  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 62  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 63  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 64  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 65  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 66  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 67  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 68  1  0  0  0  0
- 18 45  1  0  0  0  0
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- 19 20  1  0  0  0  0
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- 20 22  1  0  0  0  0
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- 24 51  1  0  0  0  0
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- 25 27  1  0  0  0  0
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- 32 35  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 41  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 40  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 39  1  0  0  0  0
- 36 39  2  0  0  0  0
- 37 44  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 43  2  0  0  0  0
- 38 60  1  0  0  0  0
- 40 42  1  0  0  0  0
- 41 42  2  0  0  0  0
- 43 45  1  0  0  0  0
- 44 45  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10349127
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-43
-16
-57
-36
-7
-30
-26
-60
-46
-21
-44
-48
-33
-22
-35
-58
-32
-37
-50
-24
-14
-11
-6
-39
-4
-3
-47
-13
-8
-53
-62
-17
-61
-55
-29
-54
-51
-2
-25
-20
-41
-27
-45
-38
-31
-59
-19
-42
-34
-10
-9
-5
-52
-12
-56
-18
-23
-49
-40
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.28
-2 -0.43
-20 0.28
-21 0.28
-22 0.28
-23 0.56
-24 0.28
-25 0.63
-26 0.63
-27 0.09
-28 0.63
-29 0.09
-3 -0.68
-30 0.09
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.08
-36 0.08
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 0.08
-41 0.08
-42 0.08
-43 0.08
-44 0.08
-45 0.08
-5 -0.43
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.43
-60 0.15
-61 0.45
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-69 0.45
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-6 1 19 20 21 22 23 rings
-6 27 31 32 35 36 39 rings
-6 29 33 34 40 41 42 rings
-6 30 37 38 43 44 45 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1001
-
-> <PUBCHEM_CONFORMER_ID>
-009DEA4700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.2365
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.634
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12422481 6 16558766623448404021
-12633046 712 18187941623806815121
-13383661 66 17468199289446274411
-13782708 43 18260263062149158310
-18603816 31 18409453587388281115
-19246450 95 17771360677163011913
-208703 8 18202561791583034838
-46194498 28 16299532624248292196
-484985 159 18270953558019142815
-5104073 3 17060061505128364776
-563151 40 17534325757456068509
-6700243 42 16807021058800210779
-9896288 288 17555190051602663336
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.43
-18.12
-4.43
-3.39
-21.21
-0.01
--0.26
--18.43
--0.06
-4.66
-1.74
--4.97
--0.08
--1.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1796.492
-
-> <PUBCHEM_SHAPE_VOLUME>
-437
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL116070.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL116070.sdf
deleted file mode 100644
index 1ed13ab5dec8c948bd9c2b8eba0e9e9a426c78a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL116070.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-9906347
-  -OEChem-10052115143D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    6.1386   -1.2607   -1.3820 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5877    0.8638   -0.7530 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9019    0.0622    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3424   -1.5496   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2976    3.1240   -0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8842   -2.9161    0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2449    0.5484    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0341    1.4977   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0575    0.9204    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9520   -0.6897    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2239   -0.6522   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5492    2.7794   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4636    2.2099    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1006   -0.2402    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2110   -1.6823   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1063   -0.5413   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2667   -0.2359    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3154   -0.8478   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4759   -0.5421    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5003   -0.8480   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5176   -1.5557    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1327    3.5389   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4513    2.5679    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1961   -0.5670   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2494    0.0023    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3167   -1.0878   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3901   -0.5374    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9893   -3.1100    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5563   -3.6764    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9906347
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-14
-30
-28
-11
-19
-20
-18
-27
-17
-29
-15
-3
-13
-16
-8
-2
-7
-5
-9
-21
-6
-22
-10
-25
-26
-23
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.11
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 0.08
-15 0.71
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.11
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.37
-3 -0.17
-4 -0.57
-5 -0.62
-6 -0.8
-8 0.04
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 2 7 8 10 11 rings
-6 14 16 17 18 19 20 rings
-6 5 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009728AB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.1617
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.661
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 17845371222668199199
-11089746 13 17095815348059296238
-12236239 1 17313387764591986296
-12363563 72 18409733992880958195
-12403259 327 15625662863906424675
-12553582 1 18333731334185515283
-12788726 201 18187083906063217625
-12841375 25 18410008875272669553
-13103583 49 15195289745818167519
-13402501 40 18060706073937666206
-13544653 18 17775562052646744081
-14386348 63 18131912637279680742
-14790565 3 17833827167217000653
-15842332 3 17460587022870594152
-17357779 13 18271508858641071397
-17870717 6 18339645546721815943
-1813 80 18412266168228259061
-18222031 100 18342734165236904671
-19141452 34 17917706950873507711
-193927 3 18342460386978764619
-200 152 17458349615328546520
-20300324 65 18261119517646754428
-20374829 77 18409724071743894219
-20403669 9 18412259566979894495
-20645477 70 18121206852259903223
-20871999 31 18333450924086055599
-21065201 7 18268140968910638682
-21307412 95 18412823616862130447
-21728266 224 18115572761115390402
-22182313 1 18193251170079438265
-2297311 6 18411143515089878086
-23379529 103 18194970861947192355
-23402539 116 18260830363199784350
-23557571 272 18200032833213685332
-23559900 14 18196927782701977586
-238078 22 18335704931391858601
-2838139 119 14201111327941439974
-3004659 81 18186519925212260478
-314173 85 18412262856934990275
-335352 9 18408880738405297437
-4921388 177 18198630921481007716
-5104073 3 17489304119415971122
-5352402 22 17060625498906246110
-59755656 520 17768538187648689465
-621550 5 17989205941137864200
-6669772 16 17766286757909320356
-7364860 26 18051970613258737377
-7495541 125 17917993859210291502
-84936 182 8357169634331716023
-9709674 26 18054505812078138582
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-399.68
-11.28
-2.67
-1.22
-7.96
-1
-0.05
--8.74
--3.54
--3.61
--0.29
-1.31
--0.11
-1.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-856.559
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1164180.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1164180.sdf
deleted file mode 100644
index ca94fbbc4fc62e9b03d8471dc8dae3c91bcafc0a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1164180.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-46871637
-  -OEChem-10052115143D
-
- 61 65  0     1  0  0  0  0  0999 V2000
-    5.2063    1.6126   -3.4083 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.1799    4.0638    1.2583 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8758    1.9486    1.6597 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5521    2.9902    2.5592 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0555   -0.1382   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6549    1.0118   -0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6058   -0.9564    0.8404 N   0  0  1  0  0  0  0  0  0  0  0  0
-    4.0134   -3.6218    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7250    0.2338   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7036   -3.9123   -0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2863    1.2615    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0056   -0.6990   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7487    1.4760    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4453   -0.4205   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8591   -1.6397    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5260   -1.7503    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7439   -0.6238   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1409   -2.7220    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4200    0.4036    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7259   -3.0926    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0467    1.2715   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2048   -1.2773    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1547   -2.1048    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4353    1.3737    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2038   -1.6168   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5755   -1.9700    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2780   -2.4681    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4543   -3.4052   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4783   -0.2864   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6835    2.5481    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2158    1.0846   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7122    3.4330   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8404    2.8787    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2447    1.9697   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4928    3.1441   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6555    1.5387    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0214    1.9185   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8196   -0.2556   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8845   -1.7830   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9009    2.5468    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9537    0.9520    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1184   -0.7678   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6733   -1.0054    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7878   -2.0773    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6959   -0.9314    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0404   -3.2821    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3197   -2.2769   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5421    0.4684    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2587    0.6837    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3394    0.7490    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2113    2.3448    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7207    0.9582   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1405   -4.5782   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9935   -0.2556    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4119   -2.6309    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1458   -3.5177    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2941   -4.1184   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7050    0.4425   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8282    0.1900   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1348    4.3532   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5055    3.8427   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 17  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 30  2  0  0  0  0
- 24 31  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 60  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46871637
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-42
-47
-27
-8
-36
-11
-17
-39
-9
-43
-29
-44
-32
-20
-1
-49
-6
-33
-19
-18
-15
-3
-30
-2
-12
-38
-7
-24
-14
-34
-48
-41
-4
-21
-28
-10
-13
-45
-16
-31
-26
-35
-37
-46
-22
-40
-25
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 -0.62
-11 0.37
-12 0.37
-13 0.27
-14 0.27
-15 0.37
-16 0.1
-17 0.41
-18 0.37
-19 0.51
-2 -0.34
-20 0.41
-21 0.27
-22 -0.15
-24 -0.14
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.34
-30 -0.14
-31 -0.15
-32 -0.15
-33 1.16
-34 0.18
-35 -0.15
-4 -0.34
-5 -0.84
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-7 -0.84
-8 -0.87
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 8 donor
-3 5 9 17 cation
-6 10 16 20 22 23 28 rings
-6 24 30 31 32 34 35 rings
-6 5 6 11 12 13 14 rings
-6 7 8 15 16 18 20 rings
-6 9 17 25 26 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02CB345500000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.7203
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18341596119843167791
-10483366 6 18262817215709088212
-10675989 125 18339077198169291544
-10677394 325 18191330242404517252
-11273773 38 18408326592385850350
-11456790 92 18189612753175095267
-11578080 2 15792598377641691906
-11720765 8 17988099880302445324
-11966995 178 18202571687883906489
-1200032 147 17458633384103221380
-12156800 1 17482578308215250406
-12166972 35 18337670797989456971
-12655364 74 14429724272153710356
-12925494 130 18339918320727800883
-13692115 27 17620752791954560930
-13878862 14 18263623148630649237
-13944108 23 18407763642280000660
-14537116 161 18202570562191272085
-14931854 50 18197803131365395876
-15064981 194 18343028809469756587
-151778 21 18262518225122514220
-15183329 4 17917998287221847401
-15483637 11 17835517124862082313
-16992727 255 17972616634890659980
-20567600 9 18338523039739027244
-21133410 127 17968928824686941605
-21987440 362 17980190105294825024
-22122407 14 18272094886007610435
-23559900 14 18341883079092546035
-249057 3 18341327808145082183
-3103668 31 17758397375221214358
-3298306 158 18270121351986208863
-394071 54 16371008559107059397
-397830 11 17677348198935964451
-44555599 121 18271249305968977241
-4573279 73 18127958906053831023
-46194498 28 18040151790756400924
-4760202 170 18197479763853160157
-513532 50 17632296804793013820
-5252454 2 18117556447511096902
-53794403 172 18261114096933751527
-57676310 167 17773017869732382552
-58902169 19 18059560362016398935
-5951187 136 17916865845568051316
-60111433 81 17630305640590714512
-6086070 43 18201727292195586851
-68570916 9 18412821418160458903
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-670.45
-17.98
-5.14
-1.75
-47.11
-0.32
--0.59
--6.89
--4.6
--7.65
-0.19
--3.33
--2.05
--2.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1456.303
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1164265.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1164265.sdf
deleted file mode 100644
index 7b3fb5535def8b96fab321d45aed0d6ff3d6eb1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1164265.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-46906669
-  -OEChem-10052115143D
-
- 58 62  0     1  0  0  0  0  0999 V2000
-    3.6957   -1.2196   -2.2888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.6923   -1.4129    2.7065 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3282   -2.5205   -2.3954 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6418   -0.4747   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2238   -1.6688    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0205    0.7436    0.3526 N   0  0  2  0  0  0  0  0  0  0  0  0
-    3.2197    3.5127   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3930   -0.5067    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8773    3.6978   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7661   -1.9246    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7790    0.3275    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1125   -2.4241   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0933   -0.2452   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2563    1.4570    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3573    0.0804   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8723    1.5112    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3966    2.6849   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5065   -2.1904   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9465   -0.6780    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9678    2.9043   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5799    0.9632    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5401    1.7651   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8695    1.2011   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1581    1.2116   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2660   -1.3435    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8876    1.7765   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1711    0.0705    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3393    3.1165   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6816   -1.6254   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0821   -1.6777    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9132   -2.2417   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3138   -2.2940    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7294   -2.5762   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6670   -2.1621    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9693   -2.4555   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7011    1.3701    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7912    0.3359    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2058   -3.4878   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1292   -2.3439   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1421   -0.0949   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9204    0.3212    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2311    1.7558    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1668    0.8714    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5198    2.3864   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2830    3.2606    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3363   -1.6504    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6141   -2.1100   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6191   -3.2435    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6493   -0.8174    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1885   -1.1980    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2703    4.5079   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4516   -0.1067    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9466    1.6496   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7256    2.6475   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4475   -0.4279    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1522    3.8247   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9490   -2.5543    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6883   -3.0561   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 15  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 52  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 53  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46906669
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-27
-100
-90
-120
-114
-91
-67
-77
-64
-99
-61
-37
-9
-106
-104
-47
-55
-3
-34
-117
-79
-85
-60
-112
-124
-36
-92
-42
-101
-31
-39
-109
-5
-25
-74
-7
-62
-87
-118
-98
-4
-8
-54
-24
-108
-22
-26
-102
-86
-15
-17
-97
-14
-95
-13
-45
-73
-75
-88
-81
-23
-121
-6
-41
-11
-66
-63
-123
-30
-105
-59
-48
-10
-12
-115
-53
-38
-46
-94
-40
-50
-57
-49
-82
-56
-72
-2
-21
-122
-58
-96
-28
-107
-16
-32
-29
-18
-83
-113
-43
-52
-103
-78
-70
-35
-33
-44
-93
-71
-19
-116
-111
-119
-51
-110
-20
-89
-65
-84
-76
-80
-68
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.37
-15 0.41
-16 0.1
-17 0.37
-18 0.27
-19 0.51
-2 -0.19
-20 0.41
-21 -0.15
-24 -0.15
-25 -0.14
-26 -0.15
-27 0.16
-28 0.16
-29 0.18
-3 -0.19
-30 0.19
-31 0.19
-32 -0.15
-33 -0.15
-4 -0.84
-5 -0.81
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.84
-7 -0.87
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 9 acceptor
-3 4 8 15 cation
-6 25 29 30 31 32 33 rings
-6 4 5 10 11 12 13 rings
-6 6 7 14 16 17 20 rings
-6 8 15 23 24 26 27 rings
-6 9 16 20 21 22 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02CBBD2D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.5941
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12967125025947143451
-10411042 1 18337106766406059496
-10580692 12 18410856569385570577
-10981352 41 18201716271135588031
-11409948 8 18271512158283809202
-117089 54 18270128915577052878
-11828532 37 18188504560970702675
-11963148 33 18192988451056149774
-11966995 16 18041271137092114199
-12107183 9 18268436729123409601
-12124843 1 17749958739458468318
-12166972 35 17821732710692418772
-12522641 33 18190468341374614668
-12522641 68 17034466163441640884
-13248334 5 18192150623164779028
-13530399 1 11675139447699090655
-13533116 47 18341894147159756449
-13540713 4 18263624226325776524
-1361 4 18194118741020929507
-13673619 4 18187364307651889189
-13690498 29 17968374546709235797
-13782708 43 18260264162219877045
-13989917 61 18340488958082558967
-14040222 275 18337974319260170798
-14068700 675 18408886196185455121
-14347332 77 18260823766267433897
-14919807 6 17604410922829155607
-15001296 14 18188764080121750723
-15198563 99 17095506393934892685
-15510800 12 18272369728747986807
-15721738 202 17917711280321588896
-16990366 60 18263637382448258402
-16993089 31 17458921435376326979
-19301679 30 18273217469493376857
-1979834 28 17418095399450714262
-19841028 212 18409728504461530003
-20028762 73 18342738494395712082
-20165401 70 18341891952774482943
-20982279 24 17895489137372078051
-21130935 74 18341613776416434577
-21585481 151 18131074796856641215
-21585482 310 18413392016564060711
-23522609 53 18118717398747373021
-23559900 14 18335129865768783672
-23569914 2 14204826638690075766
-23569943 247 18259981540756437843
-24893989 43 18341048635360980982
-249057 25 12396839100849137893
-255183 451 18411143524038775444
-2748736 6 10015576195081341331
-3004659 81 18040435460666997944
-3383291 50 18412822478527043435
-3504750 166 18201716250805125821
-3711267 37 11891592613482321735
-3862424 121 17169008818886645603
-4073 2 17825388741964220097
-439807 62 18186803560794910535
-4461854 278 17775563144117883046
-5718773 13 18409445873711380739
-57527293 21 14548721916220137712
-57527295 17 17532367565437318736
-57816373 69 17917988390967837919
-6712543 237 16487252184371268471
-9831232 110 18340769239174094431
-9962374 69 18343013428036406791
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-636.56
-24.3
-4.11
-1.37
-43.47
-2.14
-0.2
--26.37
-0.46
--4.31
-0.53
--3.04
--1.05
-0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1384.658
-
-> <PUBCHEM_SHAPE_VOLUME>
-350.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL116963.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL116963.sdf
deleted file mode 100644
index bb621c42ecc672fea49cd8f396f819f189e6ac6f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL116963.sdf
+++ /dev/null
@@ -1,563 +0,0 @@
-24955953
-  -OEChem-10052115143D
-
- 74 77  0     0  0  0  0  0  0999 V2000
-    1.2413    4.8438    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1341   -3.0784   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3747   -2.5362    0.8160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8292    3.5812   -0.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4037   -3.8481   -2.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8010    1.5835   -1.8299 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6945    0.5631   -1.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5842    1.6427    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1617    1.9783   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0011    0.2477   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7568    3.3882    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0952   -0.8690    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3462    3.7340   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4281   -2.2825   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8726    5.1259   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5118   -3.3559    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4991    5.5356   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6368    4.6349   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6597   -3.3430   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1400   -2.2633    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2354   -3.0406   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4943   -2.5156   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2753   -1.6669    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7614    2.5218   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8696   -2.3398    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6094   -0.4344    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5923    2.4972    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6804   -1.7805    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2013    0.1251    3.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5014    1.4590    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3461   -0.5480    3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5194    0.5141   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4338   -0.6006   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8099   -0.3738   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9420   -1.9059   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6944   -1.4522   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8263   -2.9843   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2026   -2.7574   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6496    1.6982    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2876    2.3801   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4380    1.2814    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0905    1.8933   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0071    0.2209   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0310    0.0577   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4684    4.1194   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7993    3.4618    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0679   -0.6573   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1120   -0.8516    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3133    3.6706   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6553    2.9765   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3971   -2.2982   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4613   -2.5192   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8548    5.1609    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6065    5.8722   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8150   -4.3445   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6171   -3.3858    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2674    6.5533   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5172    5.5725   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8353   -3.2409   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2467    3.5359   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5447   -2.2575   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8676   -3.9670   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1409   -3.3032    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4967    0.1022    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6063    3.2129    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5721   -2.3043    3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0576    1.0860    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1673    1.4020    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9782   -0.1117    4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2143    0.6357   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8742   -2.1033   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7661   -1.2758   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4432   -4.0005   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8911   -3.5971   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 60  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 62  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 32  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 16 55  1  0  0  0  0
- 16 56  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 57  1  0  0  0  0
- 17 58  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 59  1  0  0  0  0
- 22 61  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 63  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 64  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 65  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 66  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 67  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 68  1  0  0  0  0
- 31 69  1  0  0  0  0
- 32 33  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 70  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 71  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 72  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 73  1  0  0  0  0
- 38 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24955953
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-59
-185
-169
-170
-48
-99
-77
-20
-168
-84
-87
-12
-78
-3
-61
-124
-93
-202
-225
-133
-34
-111
-192
-228
-227
-159
-116
-108
-211
-233
-150
-190
-25
-6
-103
-82
-8
-29
-200
-147
-105
-65
-95
-247
-22
-125
-240
-243
-234
-126
-217
-203
-92
-198
-165
-161
-255
-189
-46
-171
-119
-166
-66
-121
-32
-64
-57
-86
-127
-5
-89
-13
-151
-110
-173
-37
-183
-148
-11
-250
-35
-88
-221
-136
-85
-175
-114
-50
-21
-104
-195
-239
-94
-79
-60
-172
-244
-73
-58
-248
-213
-180
-98
-118
-107
-47
-206
-216
-4
-134
-184
-102
-101
-43
-137
-153
-69
-10
-30
-75
-167
-252
-36
-14
-115
-16
-141
-158
-176
-182
-186
-70
-207
-204
-154
-2
-179
-188
-144
-24
-68
-241
-251
-226
-145
-146
-63
-74
-191
-163
-15
-229
-122
-220
-128
-249
-120
-201
-212
-157
-197
-215
-160
-138
-97
-54
-235
-214
-224
-123
-17
-135
-31
-140
-193
-231
-155
-199
-174
-245
-56
-254
-236
-181
-219
-218
-232
-113
-209
-67
-80
-23
-19
-55
-83
-71
-39
-230
-117
-222
-49
-100
-246
-40
-112
-156
-27
-194
-196
-131
-162
-177
-96
-210
-45
-149
-18
-109
-51
-41
-38
-178
-72
-26
-52
-81
-62
-53
-33
-76
-44
-91
-253
-139
-28
-9
-132
-237
-152
-223
-164
-208
-238
-143
-7
-130
-142
-205
-90
-187
-42
-106
-129
-242
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-16 0.37
-17 0.06
-18 0.57
-19 0.49
-2 -0.38
-20 0.35
-21 -0.14
-22 -0.14
-23 0.09
-24 0.43
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.49
-30 -0.15
-31 -0.15
-32 0.31
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.55
-5 -0.85
-59 0.15
-6 -0.31
-60 0.37
-61 0.15
-62 0.4
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.31
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-3 2 5 19 cation
-6 2 3 19 20 21 22 rings
-6 23 25 26 28 29 31 rings
-6 33 34 35 36 37 38 rings
-6 6 7 24 27 30 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017CCC3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.2959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 17702929461709927986
-12156800 1 18121471628303404394
-13617811 41 17335884064903415063
-14674994 50 18197794206512875344
-15001296 14 18188761860177279825
-15297060 5 17913208659614848705
-15781502 589 18196948866021448060
-15975801 100 17314504833903800252
-17138139 8 18043254535635594016
-17977149 70 18412260640621492033
-19311894 1 18410012109378002749
-21133410 62 17825377489287503277
-21133410 90 17418089918793097144
-3493558 16 18268159651734046503
-437795 70 18335994090291726726
-4918855 1 17823130138273945819
-581034 39 17619900665434969289
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-746.27
-12.76
-7.79
-2.37
-4.46
-9.28
-2.38
--7.59
--4.98
--6.13
--2.24
-0.94
--1.69
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1568.463
-
-> <PUBCHEM_SHAPE_VOLUME>
-416.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1172957.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1172957.sdf
deleted file mode 100644
index b11a14b9c1c3388df7c37f249f7b53a83ce781c8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1172957.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-46898022
-  -OEChem-10052115143D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    5.6739   -0.6692    0.0989 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0379   -4.4830    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6922    0.3677    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7111   -1.6254    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6842   -1.7021   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2071    0.0970   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6240    0.4262   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3280    1.9377    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2453    3.6244    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2994    2.7611   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6304   -1.5295   -1.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9021   -2.2537    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5228   -2.5983   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1793   -3.6409   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9270   -3.9677   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4962   -0.3166   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9810    1.4295    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0772    2.2693    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3665    1.7558   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5975    1.3194    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1047    0.0964    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6952    1.9685   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7535    0.0587    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5927    3.8705    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9489    1.3570   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0071   -0.5528    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7533   -2.3166    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7858   -1.6339    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7114   -2.2168   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1494   -2.6919    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0155   -4.1031    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4497   -3.5917   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1837   -3.9206   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0957   -4.6714   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3774    2.9469   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5130    4.3212    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5863    2.9501   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9301   -0.4638    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9894    4.8756    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7884    1.8778   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1058   -1.5346    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2254   -1.1919   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5538   -2.5529   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1 11  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 24  2  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46898022
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-50
-28
-20
-8
-60
-7
-56
-61
-42
-52
-9
-24
-34
-41
-64
-3
-18
-53
-13
-63
-45
-62
-47
-55
-11
-46
-44
-5
-48
-2
-19
-12
-51
-58
-16
-6
-36
-33
-43
-38
-4
-37
-40
-30
-57
-39
-10
-23
-15
-21
-54
-14
-49
-17
-59
-32
-26
-31
-35
-27
-22
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.45
-10 -0.57
-11 -0.98
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.72
-17 0.41
-18 -0.15
-19 0.48
-2 -0.56
-20 0.1
-21 -0.01
-22 -0.15
-23 -0.15
-24 0.04
-25 -0.15
-26 -0.15
-3 -0.65
-35 0.4
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.42
-43 0.42
-5 -0.84
-6 -0.62
-7 -0.57
-8 -0.6
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 8 donor
-1 9 donor
-3 9 10 24 cation
-4 5 6 7 16 cation
-5 9 10 18 19 24 rings
-6 2 5 12 13 14 15 rings
-6 20 21 22 23 25 26 rings
-6 6 7 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02CB9B6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6466
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.047
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410574024861737352
-10411042 1 18122342647550278371
-10483366 6 18339626920546022807
-10595046 47 18262240027707328628
-10616163 171 18410573993915770858
-10940486 97 18333737901185645508
-11014199 57 18264489670703314436
-11796584 16 18341050714799040496
-11809386 21 18260259767967504986
-12107183 9 18046617916051162866
-12553582 1 17978503466846605859
-12643181 29 18267024952072320966
-12760667 363 18269834367041399471
-12788726 201 18261947552797289987
-12969540 37 17184183384676659439
-13004483 165 18196084671726285823
-13690498 29 18266756821073111470
-13785724 45 17978806923703924899
-138480 1 16753530488619541169
-14347332 77 18337672030750812702
-14790565 3 17834959672302801768
-14844126 61 18408885157193454603
-14866123 147 18411702093473675283
-15042514 8 18338519741942336177
-15230672 131 18120942698923902878
-15250474 111 18261383439218980450
-15439362 3 17328016573986019197
-15927050 60 18197497321209603951
-16719943 64 18267299842024779411
-17492 89 18337672043951712524
-19141452 34 18335983061011311716
-19958102 18 18192706748535415028
-21133410 171 17401426897632599826
-21307412 95 17841734923805640318
-21478907 32 18266177425784839155
-21703447 108 18124864905617373480
-22849339 104 18340223898385730646
-23379529 103 18269847548343679174
-23559900 14 18342730806947571592
-3004659 81 17969773271106765134
-3091708 16 9344396936051607633
-3383291 50 18412257316643774507
-3421961 26 17547291563721305659
-38695281 34 18120653526668789833
-397830 11 18058717131445429736
-4073 2 18412544289489489976
-4214541 1 18409729530547568320
-44062 13 18411704266299625038
-4409770 3 18408035222374136941
-44880168 125 17417268644064232334
-463206 1 17830173867501981067
-508706 21 18343306946270578222
-5104073 3 18343016705729677816
-532947 4 17836649617595724799
-5364581 5 18127669725789701656
-5385378 56 17692536615954570193
-559249 180 18262514776190162944
-56633871 153 18125452057923043235
-613672 6 17835215107035461867
-7164475 11 18265053720369141972
-7970288 3 17978507855850209727
-9709674 26 18343023280775701980
-9981440 41 18121786032747381369
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-486.44
-12.75
-5.39
-0.78
-20.12
-2.28
-0.02
-4.03
-0.02
--10.27
-0.4
-0.67
-0.25
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1049.466
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1173055.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1173055.sdf
deleted file mode 100644
index 8e8370fee01ce623cd16a9cc1b32d3dfe1997e15..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1173055.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-9931954
-  -OEChem-10052115143D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -5.3150   -2.5869    0.1198 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7310    2.2711   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5389   -1.6935    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7001    2.9008    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4393    0.8078   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7308    0.5197   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0454   -0.0422   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4101    1.9709   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1683   -0.5255   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8892   -1.4307    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3518    0.4947   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4238    2.7438    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6133   -0.5250   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6362    1.9426   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9688   -2.3177    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4435   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2515   -1.7727    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3112   -0.5027    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3048   -0.5473   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4004   -0.5250   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7061   -0.5027    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6997   -0.5474   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8915   -0.5248   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9014    0.7871   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5834    2.1288    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3807    2.3512   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1347   -2.6197    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6097    2.2666    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0486    3.7558    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9834    3.8604   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8186   -3.3910    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4653   -0.0215   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7845   -0.4841    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7730   -0.5642   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2398   -0.4833    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2285   -0.5630   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2471   -1.0657    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2469   -1.1054   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1232    1.2968   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2852    0.3036    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2787    1.8143   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2981    0.2715   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9931954
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-14
-13
-12
-5
-9
-4
-7
-10
-6
-8
-15
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 -0.15
-11 0.09
-12 0.3
-13 0.05
-14 0.54
-15 -0.15
-16 -0.15
-17 0.19
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.41
-24 0.27
-27 0.27
-3 0.03
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-39 0.36
-4 -0.73
-5 -0.9
-6 -0.18
-8 0.18
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 cation
-1 5 donor
-5 3 6 7 9 10 rings
-6 13 18 19 20 21 22 rings
-6 7 10 11 15 16 17 rings
-7 4 6 7 8 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00978CB200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.9217
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.882
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269536283721509538
-10366900 7 17560508508961500752
-10411042 1 18122344842552886203
-10498660 4 18339644434293669928
-10595046 47 18335421266820506130
-10730089 173 18410575076653562040
-11315181 36 17676490587960347918
-11578080 2 13972585434032088433
-12107183 9 17686049501608047602
-12236239 1 17894629236777283706
-12403259 415 17775277288215695490
-12596602 18 18114177532589059226
-12788726 201 18333445452535695731
-13073987 5 18334293154678763842
-13140716 1 18339927121215926073
-13403585 85 18411980278214987780
-13631057 29 18261391195407651555
-13782708 43 17632301142789500830
-16087824 20 18410292464460369669
-17844677 252 18411707586673172742
-17980427 23 18260272949095289412
-18336668 15 18113903787847301396
-19427546 20 18333167276172391549
-19489759 90 18260829301963190342
-200 152 16515399672871954934
-20510252 161 18342740680833992915
-20511986 3 17677319529085108320
-21033648 29 17489010605033649074
-21033650 10 18120120341286862982
-21065198 48 18187077335349070362
-21236236 1 18411981351466188327
-21267235 1 18337396044969107827
-21792961 116 17560806494937111646
-2297311 6 18342463659453687150
-23402539 116 18409726253444862582
-23557571 272 18342460352550278902
-23559900 14 18199190590343191782
-283562 15 18410857642467823467
-335352 9 18410568505970661007
-34797466 226 17916598656364392804
-4073 2 18041286526297623602
-4214541 1 18409166584735477484
-445580 37 18337120025201970740
-469060 322 18337411382587005211
-484989 97 18262509412836255159
-5104073 3 18335704880248007562
-59567204 34 18410009927967249973
-6327066 14 18044367232918522573
-67856867 119 18188495795453784404
-7237137 82 18335421270218726853
-7808743 9 18338516314174013944
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.82
-14.29
-2.64
-0.9
-23.6
-1.15
-0
-0.37
--0.69
--4.83
-0.18
-0.65
--0.02
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.593
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL117443.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL117443.sdf
deleted file mode 100644
index 5a932920345a7ebd163a81881d80fc01dbe66d41..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL117443.sdf
+++ /dev/null
@@ -1,399 +0,0 @@
-44343747
-  -OEChem-10052115143D
-
- 67 69  0     0  0  0  0  0  0999 V2000
-    3.7380   -0.7100    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2909   -0.1141    0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9454   -1.1727   -0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6977    0.4753   -0.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2039    2.2334    0.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9567    0.9003   -1.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2918    0.7616   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9582   -0.3636    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7779    0.0813   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2917    0.0510    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4417   -0.3003    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5100   -0.3770    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2626    0.1741   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8755   -0.0424    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1053   -0.2086    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0506   -0.4662    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3071    0.3188   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6521   -0.0347   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7867    1.1950    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0668   -0.9114   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0745    1.4662   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.6980    0.4284   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0862    0.3282   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.8109   -2.0516   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4881   -0.3992    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8465   -0.5405    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7132    0.0552   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1434   -0.0385    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7645   -1.2875    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9060    1.1195    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1482   -1.3784    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2896    1.0287    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.9108   -0.2203    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9334   -1.4527    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8712    0.0796    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8178    1.1681   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8552   -0.3791   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3132    1.1404   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3713   -0.3858   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3706    0.1437    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3903   -1.3886    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4415    0.0891    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4591   -1.4609    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3116    1.2650   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3494   -0.2455   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9572   -0.5295   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9152    1.0365    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1668    0.1613    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1708   -1.3022    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9874    0.0215    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0005   -1.5459    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2841   -0.0852   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2447    1.4113   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4673    1.0190   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4796    2.4692   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.6394    0.5420   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1759   -2.5052   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.7425   -1.7199   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.0448   -2.8047   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7443    3.0914    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8434   -0.8768    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2011   -1.1010    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1893   -2.2023   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4396    2.1019    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6323   -2.3507    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.8835    1.9301    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.9881   -0.2910    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 60  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 27  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 55  1  0  0  0  0
- 22 56  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 24 59  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 61  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 62  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 64  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 65  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 66  1  0  0  0  0
- 33 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44343747
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-23
-50
-7
-3
-43
-109
-114
-62
-88
-19
-101
-94
-60
-30
-95
-71
-16
-2
-52
-25
-33
-104
-27
-5
-97
-45
-32
-6
-98
-24
-72
-99
-58
-80
-54
-12
-108
-44
-56
-113
-66
-65
-4
-41
-42
-22
-93
-21
-76
-106
-81
-84
-29
-53
-117
-14
-87
-11
-64
-61
-17
-116
-74
-63
-9
-92
-46
-48
-15
-115
-75
-70
-47
-57
-112
-18
-49
-83
-10
-59
-96
-28
-37
-13
-55
-31
-107
-69
-20
-102
-91
-79
-90
-8
-38
-85
-103
-105
-67
-35
-89
-40
-34
-77
-78
-82
-86
-51
-100
-110
-36
-73
-39
-26
-111
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-16 0.37
-17 0.06
-18 0.57
-19 0.49
-2 -0.38
-20 0.37
-21 -0.14
-22 -0.14
-23 0.43
-24 0.06
-25 -0.15
-26 -0.15
-27 0.31
-29 -0.15
-3 -0.49
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.55
-5 -0.85
-54 0.37
-55 0.15
-56 0.15
-6 -0.31
-60 0.4
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-3 2 5 19 cation
-6 2 3 19 20 21 22 rings
-6 28 29 30 31 32 33 rings
-6 6 7 23 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A4A1C300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.9421
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12013929 2 17312822679807652120
-12522641 33 18040435482638434899
-12559415 90 18411417290140117397
-12664476 115 18260266352643129333
-14251764 46 18342459244132166555
-14251920 1 18410573985151464138
-14344974 52 17561361807710674145
-15061470 23 18410012126679340465
-15219723 13 18335417921363561154
-16728433 110 18187648038093253964
-20580484 106 18343300362818273239
-232437 2 17095525101635864154
-23581129 1 18409448089539582314
-3092352 35 18341894095177023871
-4874694 18 16845576417934733847
-59521270 166 12468632838730931123
-9663363 56 17418374692795106240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-643.37
-76.66
-1.32
-1
-56.97
-0.04
-0.09
--2.41
-3.99
-2.67
-0.08
-0.84
--0.03
--2.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1324.591
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL117697.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL117697.sdf
deleted file mode 100644
index 75ce3e858a7dc3f292d6e9d4a5c8e9fe0fa7b983..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL117697.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-712193
-  -OEChem-10052115153D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-    4.0224   -1.3321    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0903    0.8986   -0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6049   -1.2933   -0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8623   -2.0015   -0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1938    0.2412   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9317   -0.0834   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4867    0.8112   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1550   -0.7819   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5111    1.5126    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0707   -0.2301    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3036    1.7652   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4301   -0.4946    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4584   -0.3167    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7930    1.7720    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7534    0.7671    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6912    1.6788   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2686    0.6378   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6033   -2.1910   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4469   -1.3600    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2291    1.8027   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7821    2.3167    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4561   -0.9763    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8678    2.5817   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1999   -1.2638    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0417    2.7519    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7565    0.9611    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3213    2.4224   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3523    0.6308   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3737   -3.1756   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8984   -1.4978    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7225   -2.2325    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8405   -0.4782    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3 18  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-712193
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-33
-13
-28
-6
-15
-34
-35
-10
-26
-36
-8
-23
-31
-30
-2
-29
-5
-20
-32
-18
-24
-25
-9
-19
-22
-17
-21
-12
-16
-4
-11
-3
-14
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.36
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.08
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.47
-19 0.28
-2 -0.6
-20 0.4
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-4 -0.62
-6 0.41
-7 0.1
-8 0.31
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-3 2 3 6 cation
-3 3 4 18 cation
-6 3 4 5 6 8 18 rings
-6 5 8 9 12 14 15 rings
-6 7 10 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000ADE0100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.7451
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.693
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18412258467178005991
-10616163 171 18268717280059418686
-11552529 35 17825962686454281219
-11578080 2 10374473154023512386
-12107183 9 18047472223051923560
-12236239 1 18335704961356357376
-12251169 10 18410857655004227717
-12403814 3 18260267460681180293
-12553582 1 17895460433292689754
-12633257 1 18412262822316801980
-12670546 56 18341045310838982908
-12788726 201 17981887750362251855
-12839892 36 18273214201360881423
-13167823 11 18335704961509156352
-13533116 47 18186803620913715123
-13583140 156 17749677376250652985
-13675066 3 17775002371369137390
-14420673 8 18196658397900930638
-14739800 52 17987228018831219376
-15042514 8 18128262388321523263
-15238133 3 17917717859710638176
-15256400 18 18127980710652498782
-15375358 24 15985383391369007080
-15375462 189 18334294301197459936
-15669948 3 18129384967664069623
-15806764 133 15140675899449175350
-1813 80 17677057828696946286
-19050596 39 18410011056926112976
-19422 9 18335138725995450270
-20281475 54 18335133241374954422
-20645477 70 17167854288373729784
-20739085 24 18040440979821383836
-21033648 29 15985110699447676536
-21065198 48 18336548303991563036
-212916 134 17703505515202510443
-2255824 54 18041563658713802948
-23175994 123 15863792811733033669
-23402539 116 18131063858091331541
-23503953 91 18341325635175655200
-23557571 272 16916799534186319079
-23559900 14 17632030684255944836
-2838139 119 13181368079545310675
-312423 11 18261678172300524966
-351380 3 17968372352207878786
-474 4 17680435742860462004
-495365 180 16343429401567875710
-5104073 3 18411702127099827344
-56633871 153 18194108621756499874
-5706482 22 18202001006662077383
-573450 72 18343017813276968115
-58807428 26 18269567056945932835
-5924683 9 17703212023039525559
-7064713 232 18272649013301613808
-7097593 13 18409163312054891438
-7970288 3 17604980413385545626
-9862522 239 18269267976824364517
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-370.2
-10.85
-2.09
-1.12
-4.44
-0.3
--0.08
-0.34
--4.13
--0.23
-0.31
-0.46
-0.12
--2.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-814.653
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1178727.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1178727.sdf
deleted file mode 100644
index 63b52bbcaa4386e0af6f87b4904489ce0cf5d479..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1178727.sdf
+++ /dev/null
@@ -1,195 +0,0 @@
-13187667
-  -OEChem-10052115153D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-    2.6207   -1.3159   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7225    1.1528    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0848    0.9251   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2264   -1.9470    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3165   -0.8809    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7471    0.4241    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9677   -1.0577    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6783    0.2847    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6873   -1.0500   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5244    1.5622    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8232    0.4160    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4847    0.0992   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9109    1.3873   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2807   -2.5591    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2805   -2.5592   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1359   -2.0368   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0903    2.5555    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5674   -0.0002   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5612    2.2586   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2573    1.9251   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9032    0.3253   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13187667
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.08
-10 -0.15
-11 0.46
-12 -0.15
-13 -0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.4
-21 0.4
-3 -0.88
-4 0.32
-5 -0.14
-6 0.05
-7 -0.14
-8 0.17
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 3 donor
-3 2 3 11 cation
-5 1 2 7 8 11 rings
-5 4 5 6 7 8 rings
-6 5 6 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00C93A5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.9659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410853226782454948
-10967382 1 18410575071794033767
-11132069 177 18411414012061608281
-11471102 20 18338793425495002573
-12346645 44 18410293605523354304
-12491281 212 18340498767760774961
-12932764 1 17417801863884140810
-13024252 1 12252174186981505151
-13380535 21 18339371785411397066
-13380535 76 18410573998279374886
-14144814 61 18409729543152219936
-14325111 11 18410573959402824320
-14614273 12 18188202113973926221
-14897335 6 18411132532995554646
-15196674 1 18410573963798018407
-15219456 202 18341336604089774767
-15442244 35 18122624955475772850
-15536298 74 18342457002708007022
-15775835 57 18412267224505325353
-16945 1 18338517563639770407
-17844478 74 18261122876237086579
-18186145 218 18270968938117661652
-193761 8 17617940227480385957
-20510252 161 18343868809654912369
-20645477 70 18341045199407444247
-20871998 184 18200317748517326431
-21501502 16 18339077099168070443
-2334 1 18410573967976876195
-23402539 116 18341320188740464103
-23402655 69 18270105822181064805
-23463225 33 18335136436836020754
-23552423 10 18334013865370674351
-23559900 14 18200313213585606718
-2748010 2 18410577240768381679
-5104073 3 18410293579669135915
-528886 8 18410851066413593395
-53812653 166 18343297089473192048
-57096353 35 18411416254113600103
-6333449 129 18412542141272612373
-69090 78 18272928336552716479
-7364860 26 18197497329272095566
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-261.42
-5.72
-1.81
-0.61
-1.51
-0.24
-0
--1.41
-0
--0.06
-0
--0.02
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-578.626
-
-> <PUBCHEM_SHAPE_VOLUME>
-142.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL118258.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL118258.sdf
deleted file mode 100644
index a42a217fb3107bc747a5b4d7da5f8a4b0fde8946..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL118258.sdf
+++ /dev/null
@@ -1,526 +0,0 @@
-10005638
-  -OEChem-10052115153D
-
- 64 68  0     0  0  0  0  0  0999 V2000
-    3.3254   -4.2590   -0.3814 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4839   -4.3295   -1.5250 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9082   -2.7211   -1.8611 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9949    1.9722   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1045   -0.7229    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7676    1.2600    0.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9022    1.1881    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3631   -0.4453    0.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4313    1.2049    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6707    3.2120   -0.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5225    0.7013   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9896   -0.3465   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2443    0.4432    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0626    1.9024    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5186   -0.4411   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7640    0.3271    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6019    1.8684   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1051    1.1035    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1992    0.4721   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5165   -0.0217    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0028    0.6899   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1308    1.7167   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5559   -0.8695   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0918   -0.1114    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5638    1.9252    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3080    1.8753   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0130   -1.0002    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2745    3.1901   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5017    3.8166   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6130   -1.7787   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3927   -1.0733    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6518   -2.6359    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4315   -1.9306    2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0611   -2.7120    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3273   -3.4705   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5841   -1.3354   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6046   -0.0885   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8633   -0.4774    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0358    1.2604    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0112    2.9227    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9298    0.4845   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7686   -1.2510   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1964    0.0817    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1839    1.2949    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4002    2.6136   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8500    2.0770   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7372    0.7169    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9772    1.7362    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0914    0.4925   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4755   -0.2008   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9422   -0.9308    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5762   -0.2708    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6935    0.2796    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3210    2.7277   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8074    2.6423    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0395    0.0462   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8111   -1.6860   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9890   -1.1296    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6037    3.7622   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5827    4.8535   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2978   -1.7230   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0883   -0.4702    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7507   -1.9890    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8691   -3.3727    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 55  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 53  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  2  0  0  0  0
- 10 25  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 54  1  0  0  0  0
- 23 56  1  0  0  0  0
- 23 57  1  0  0  0  0
- 23 58  1  0  0  0  0
- 24 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 62  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10005638
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-113
-212
-129
-180
-196
-116
-34
-152
-76
-191
-81
-97
-72
-33
-121
-213
-143
-104
-159
-145
-57
-80
-78
-86
-170
-217
-208
-167
-193
-178
-24
-105
-172
-93
-13
-99
-203
-163
-161
-38
-91
-23
-185
-200
-207
-114
-176
-171
-109
-84
-181
-148
-94
-44
-168
-137
-64
-123
-189
-141
-195
-10
-216
-20
-90
-150
-218
-214
-156
-95
-202
-128
-124
-182
-149
-18
-187
-42
-183
-87
-147
-135
-199
-209
-101
-77
-130
-27
-175
-133
-155
-37
-74
-210
-15
-174
-82
-66
-198
-188
-47
-179
-28
-173
-79
-26
-100
-119
-127
-165
-136
-55
-75
-63
-65
-162
-131
-31
-40
-106
-88
-112
-46
-35
-219
-89
-166
-36
-102
-110
-39
-68
-190
-61
-146
-205
-71
-122
-184
-115
-117
-7
-120
-158
-118
-96
-67
-108
-139
-103
-41
-154
-107
-14
-134
-21
-48
-160
-201
-50
-52
-177
-12
-186
-43
-142
-17
-69
-85
-151
-53
-59
-83
-62
-211
-98
-58
-125
-169
-140
-9
-11
-92
-3
-22
-70
-4
-192
-60
-6
-204
-153
-126
-206
-56
-19
-16
-49
-29
-144
-32
-215
-54
-51
-111
-132
-164
-73
-8
-138
-5
-30
-45
-197
-157
-25
-194
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.34
-10 -0.62
-11 0.46
-14 0.37
-15 0.27
-16 0.27
-2 -0.34
-21 0.05
-22 -0.3
-23 0.27
-24 0.13
-25 0.72
-26 0.29
-27 0.05
-28 -0.15
-29 0.16
-3 -0.34
-30 -0.15
-31 -0.15
-32 -0.14
-33 -0.15
-34 -0.15
-35 1.16
-4 -0.68
-5 -0.81
-53 0.4
-54 0.15
-55 0.4
-59 0.15
-6 -0.87
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-7 0.33
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 4 donor
-1 5 cation
-1 6 donor
-3 7 8 24 cation
-4 6 9 10 25 cation
-5 14 17 18 19 20 rings
-5 7 8 21 22 24 rings
-6 27 30 31 32 33 34 rings
-6 5 11 12 13 15 16 rings
-6 9 10 25 26 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0098AC8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.1128
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266177224096086161
-11135926 11 18341040900709241871
-11421498 54 18060423499596793721
-11578080 2 16734650984564322613
-11719270 70 18411417336371544148
-11991303 11 17241047742042276771
-13009979 54 17844532107008345081
-1361 2 18413390943180730950
-13692114 37 18197207260081663163
-14028597 1 17560531646119220921
-14118638 360 18343017766939897097
-14150023 79 18333448755054400602
-14681490 219 18410576149842024300
-14725015 67 18335415713659751882
-15328829 1 17917997191930937625
-15664445 248 18049721819510735219
-16728300 4 17680118839367920274
-1813 80 18268143155123040163
-20028762 73 18342174517992066916
-20771845 140 18130496496663444490
-20771845 171 17458347433870379394
-21344244 246 18412268307354425598
-21781051 124 17677910091630968729
-22311459 1 18408886265163582841
-22956985 138 17826216403774685242
-24771750 20 17898586520406384125
-27425 322 15864925381998665900
-3178227 256 18187933923204935889
-3298306 158 18334858320929917564
-335352 9 18262238927684244804
-3411729 13 18333448720657160648
-38695281 34 18342176712672992646
-4017518 198 18130233770110297630
-4093350 32 17489038071623897591
-5265222 85 18118698836098842212
-57359948 33 16226313821635896303
-59755656 215 18259983777421223336
-6004065 56 18340769350806372376
-6138700 20 18334857204317626352
-6679774 75 17677594506261319074
-6700243 42 16837150624324695878
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-662.71
-17.39
-4.45
-1.48
-23.25
-2.56
-0.3
--2.77
--2.22
--6.24
--1.33
--0.55
-1.16
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1445.299
-
-> <PUBCHEM_SHAPE_VOLUME>
-362.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1190711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1190711.sdf
deleted file mode 100644
index 1ed76622bab6610b3bbe9aaaead68b9545748a26..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1190711.sdf
+++ /dev/null
@@ -1,414 +0,0 @@
-10200390
-  -OEChem-10052115143D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    4.0217   -2.3604   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0128   -0.9645    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7706   -0.6391   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4982    2.3813   -0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1430    0.4956   -0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4605    0.2053   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8427    4.5149   -0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4869   -1.9268   -0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8517   -0.5934    2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4428    3.2672   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9348    1.3594    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3400    0.9897   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2687    0.7455    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8355    2.7003   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6317    3.1319   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5257   -0.5331   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2680    1.4456    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2001    4.4376   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7822   -1.1115   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5478   -1.1858   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7814   -0.4111    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5242    0.8675    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7142   -1.7670    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7940   -3.1537    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7216   -3.9275   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8429   -0.9653    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6011   -3.2716   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9471   -3.0081   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9879   -0.7228   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6814    3.3766   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6194    2.7049   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3541    0.6542   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7255   -1.0376   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1042    2.4302    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8015    5.3256   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2962    1.4155    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6856   -3.6424    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7614   -5.0099   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7373   -3.8290   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6597   -2.4693   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0969   -3.1875   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3128   -3.9904   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1944    0.3488   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6500   -1.1183   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9111   -1.2353    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1074   -0.8549    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6116   -0.0410    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 27  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 46  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 39  1  0  0  0  0
- 28 40  1  0  0  0  0
- 28 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10200390
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-85
-106
-34
-71
-103
-108
-86
-118
-23
-78
-131
-101
-36
-83
-38
-137
-114
-139
-72
-63
-120
-79
-53
-69
-81
-105
-95
-112
-107
-67
-51
-52
-84
-136
-77
-130
-91
-61
-76
-82
-45
-80
-135
-102
-39
-65
-57
-88
-24
-125
-126
-48
-58
-46
-127
-42
-96
-92
-32
-64
-113
-33
-68
-89
-124
-22
-111
-54
-110
-70
-74
-98
-75
-30
-99
-31
-87
-25
-104
-60
-122
-66
-28
-97
-47
-55
-116
-94
-129
-134
-40
-109
-121
-29
-19
-90
-93
-133
-20
-56
-128
-26
-123
-44
-41
-50
-132
-1
-37
-43
-117
-62
-100
-13
-138
-15
-119
-115
-7
-59
-35
-17
-12
-73
-10
-6
-27
-49
-21
-4
-14
-11
-18
-5
-9
-16
-8
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-10 0.14
-11 0.14
-12 0.51
-13 0.03
-14 -0.11
-15 -0.3
-16 -0.15
-17 -0.15
-18 0.08
-19 0.08
-2 -0.36
-20 0.41
-21 0.08
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 0.54
-27 0.16
-28 0.28
-29 0.28
-3 -0.57
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.29
-46 0.37
-47 0.37
-5 -0.62
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 8 acceptor
-1 9 donor
-4 4 5 6 12 cation
-5 4 7 10 15 18 rings
-6 13 16 17 19 21 22 rings
-6 4 5 10 11 12 14 rings
-6 8 20 23 24 25 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-009BA54600000055
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.7673
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.945
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18265329684644472319
-11056379 131 18338240371394313612
-11135926 11 17975409436451782460
-11756154 67 18338239374624790927
-12107183 9 18339370781354343051
-12553582 1 18338518667472616205
-12788726 201 18260561016957490400
-13004483 165 18336819879116408697
-13140716 1 18197213869961952195
-13402501 40 18342176665760915110
-138480 1 15961173970465129093
-14117953 113 18412546513897622775
-14725015 67 18267305331073092375
-14844126 61 18335129856677098520
-15042514 8 18408882906420165969
-15230672 131 17904484005263995294
-15361156 5 18262246628544613222
-15927050 60 17764301748779302309
-16087824 20 18336544907728162061
-16110190 28 18269558393653777954
-1813 80 17604144938549234797
-19591789 44 18195248819598024677
-20739085 24 18051128387172408856
-21133410 58 17834092510201999031
-21796203 349 17900861353976352753
-22122407 14 15841556322426378107
-229767 44 18341344318684495361
-23559900 14 18268985573580648008
-3298306 158 17330549843842241636
-335352 9 18409727392043797271
-4409770 3 18261663784650830413
-463206 1 18189617326951657826
-5080951 261 17825077391052813456
-513202 73 18262525783858962178
-5171179 24 17768261111346224455
-5309563 4 18266454489340091670
-56633871 153 18340492282866930379
-7097593 13 17979359990883863175
-7399639 24 18198325433811884352
-79837 15 17979075977133900033
-9709674 26 18198334066500535020
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.31
-12.14
-5.62
-0.97
-10.93
-3.4
-0.24
--8.53
-3.04
--5.16
--1.65
--0.13
--0.19
-1.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1214.494
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL120077.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL120077.sdf
deleted file mode 100644
index f0af7bc471362a943a59c6fdb26ba36e558edc7c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL120077.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-9797370
-  -OEChem-10052115153D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -6.2278    2.0768   -0.5425 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6768   -1.2135   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4462    1.4353    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2852    1.6717    0.6298 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5729    1.2454    0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5029   -0.9012   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6986   -1.6012   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1429   -0.4309    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0678   -0.9079   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5784    0.6923    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9712    0.4549    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4718   -0.0431    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3105   -1.4751   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0742    1.2579    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4415   -0.6715   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3244    0.6766    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9037   -0.6636   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3828    0.6147   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7795   -1.7121    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3131   -1.8231    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9234    2.1474   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7579    0.8478   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1547   -1.4788    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6439   -0.1989   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5250   -1.9197   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6019   -2.4247    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4047   -2.5119   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9801    2.2941    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1037    2.6308    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2896   -1.8876   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7381    1.4507   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4101   -2.7132    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2886   -2.1978    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7189   -2.6656    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4665   -1.0937    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8243    2.6947   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1735    2.8665   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1803    1.4559   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8448   -2.2937    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7145   -0.0171   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 16  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9797370
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-18
-12
-5
-9
-6
-7
-3
-13
-16
-15
-14
-10
-2
-17
-20
-4
-8
-21
-19
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 -0.2
-11 0.05
-12 0.37
-13 -0.15
-14 -0.15
-15 0.08
-16 0.08
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.28
-21 0.28
-22 0.19
-23 -0.15
-24 -0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.36
-30 0.4
-31 0.15
-32 0.15
-39 0.15
-4 0.3
-40 0.15
-5 -0.71
-6 -0.58
-7 0.32
-8 -0.18
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 6 donor
-3 5 6 12 cation
-5 4 5 8 10 12 rings
-5 7 8 9 10 11 rings
-6 17 18 19 22 23 24 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00957EFA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.6104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10835480 77 18411414016742106629
-10906281 52 18201176398341842483
-11578080 2 14058158383869841324
-11719270 70 18201716228560779758
-12166972 35 18113340803950645676
-12236239 1 18335421274518806119
-12516196 113 17704070707371408153
-12616971 3 18131339822213661862
-13533116 47 18410572886452479786
-13862211 1 18272367585543624199
-14251752 14 18335980887636007827
-14251764 18 18130792278861643411
-14933364 13 18408324393293925461
-15183329 4 18341054038249217865
-15196674 1 18412545422443127099
-15788980 27 18186805785804176243
-17844677 252 18410017645770195141
-18335252 98 18263087758955118114
-200 152 17917992776382557041
-20028762 73 18202002101742510582
-20281389 69 18187364320515574981
-21236236 1 18059297561488912681
-21267235 1 18272094868743604478
-21279426 13 18411983516430542007
-21315763 28 18409446981860214543
-21792934 111 18201427061181130128
-220451 1 17632580482845360743
-22224240 67 15985094202969143390
-23035841 295 18409730647333627755
-23081809 10 18272650164490038055
-23402539 116 18409726257755692975
-23522609 53 18055946331119405009
-23536379 177 18333449841780670859
-23559900 14 18341887545942683161
-23569943 247 16662035933667600450
-29717793 49 17917997140158987726
-3004659 81 18334576824341252802
-335352 9 18413387631149185142
-34797466 226 15554451838024109688
-350125 39 18342175557669590432
-4073 2 18113904896328554891
-4214541 1 18410855452424482985
-4325135 7 18337112357814935284
-4340502 62 17167577207006515458
-4463277 17 18412826897599081873
-465052 167 18272092699442300190
-5104073 3 18201438047960388816
-5283173 99 18336262345607461817
-542803 24 15647053759381639167
-59755656 215 18339646642028627966
-59755656 520 17603584132333880459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.95
-18.2
-2.05
-0.73
-8.6
-0.22
-0.01
--0.04
-1.2
--1.18
-0.08
--0.29
-0.05
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.245
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL120185.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL120185.sdf
deleted file mode 100644
index acd1a4ef97e60f6b3b89c1a7aca018ec724ac3f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL120185.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-9826083
-  -OEChem-10052115143D
-
- 64 69  0     0  0  0  0  0  0999 V2000
-    4.8654    4.0040   -0.2759 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3882   -1.2461    0.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4989   -0.2394    0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3412    0.0450    0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0728   -0.1108   -0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1592   -0.6606    0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4022    0.9083    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0486   -2.7794   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1578    1.8297   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5322   -2.1314    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5874   -1.7080    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2664   -1.9875   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3441   -0.5650    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1327   -0.7408   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1252    0.8727    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2985   -0.8202   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5460    0.5005    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7144   -1.1369   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1370   -1.5784    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1020   -0.2724    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7115   -0.2555    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4009   -0.4350   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9856   -1.0174   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4815   -1.5343   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0531    0.7899   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0953   -1.6397   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0219    1.2541   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7574   -2.2104   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8396   -3.0644   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2807    1.9686   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9458    2.2629    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8186    2.3575   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1583    2.9515    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0312    3.0460   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7010    3.3430   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2290   -3.1667    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1675   -1.4056    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2800   -2.5394    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9166   -2.8575   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6064   -1.9084   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4060   -0.5817    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9422    0.4029    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6186    0.1377   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0819   -0.8419   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4701   -0.3246    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5478    1.1187    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1445    1.7649    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3375   -0.1122   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8530   -1.7457   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5030   -0.2768    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0104    1.3857    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3050   -1.4758   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6775   -1.9668    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1911    0.6366    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3145   -0.5608   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7541   -1.0533    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0723   -2.4470   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6422   -2.6209   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1299   -2.4769   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7718   -4.0182   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5349    1.9650    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3082    2.1326   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6806    3.1822    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4543    3.3505   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 20  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 57  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9826083
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-36
-37
-32
-40
-2
-21
-19
-25
-9
-34
-8
-29
-31
-44
-10
-15
-45
-22
-46
-14
-3
-39
-13
-33
-17
-6
-12
-41
-11
-4
-42
-24
-30
-5
-7
-28
-16
-35
-27
-18
-20
-38
-43
-23
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 0.37
-15 0.37
-16 0.37
-17 0.27
-18 0.27
-19 0.72
-2 -0.87
-20 0.41
-21 0.27
-22 -0.15
-23 0.29
-24 -0.15
-25 0.48
-26 -0.15
-27 0.13
-28 -0.15
-29 0.16
-3 -0.84
-30 0.05
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.19
-4 -0.81
-45 0.4
-5 0.33
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-7 -0.57
-8 -0.62
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 4 cation
-3 3 7 20 cation
-3 5 9 27 cation
-4 2 6 8 19 cation
-5 10 11 12 13 14 rings
-5 5 9 22 25 27 rings
-6 3 4 15 16 17 18 rings
-6 30 31 32 33 34 35 rings
-6 6 8 19 23 28 29 rings
-6 7 20 22 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0095EF2300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.0348
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.952
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18193557989753186123
-10162869 55 18272080605373525095
-10411042 1 18123473778584921470
-10816530 90 18339935874222132158
-1100329 8 18339920515393161918
-11963148 33 17687180211399207306
-12107698 1 18334854991844914665
-12133447 93 18057898951873727893
-12522641 24 17917424363336763560
-12522641 33 18189618418828457612
-12857493 111 18335136466917421949
-12977781 61 17242470523009989992
-13140716 1 18339360867594254011
-13383668 362 18196921387089837130
-13540713 5 18126837420455223855
-13560911 43 18334009458776472769
-14170010 4 18411135840294478456
-14400156 266 17987814998857291572
-14790565 3 17834120027867020653
-14849402 71 18341613754198455616
-14910700 183 18408598141799486226
-14955137 171 18272371954237130878
-15439362 3 18116154548911877460
-15461852 350 15913031094815413613
-1577012 14 18059862788507768665
-15840311 113 17561078116525577282
-15849732 13 17846776291096233406
-15927050 60 17980761855661973118
-16090146 7 17560534966055755815
-18365409 1 17203032084515107911
-20771845 171 17823141287924722188
-21033648 29 17631430376909617874
-21049683 271 18261117361647324068
-21267235 1 18411702049832860119
-21781055 127 16988021430936945611
-21792934 111 18411412900577981217
-22311459 1 18409166580251392091
-23559900 14 18334573585381880818
-24771293 8 18201718422924577219
-24771750 20 18189063143421880276
-249057 25 17917439696823223121
-249057 3 18410573994042579295
-3178227 256 18409730646964622522
-335352 9 18411421717317541519
-3411729 13 18336265759568099609
-350125 39 18411419509809878580
-4112364 45 16415185819862383344
-4149490 64 18335145345342206091
-5104073 3 18338245963647565723
-57527306 92 14836108954279797858
-59521660 218 18114462344038271724
-6086070 43 17417253276865743433
-9962374 69 18409724089230023791
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-673.16
-22.85
-3.81
-1.13
-38.11
-2.68
--0.07
--7.34
--5.66
--7.81
-0.76
--0.81
-0.12
--1.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1484.525
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL121405.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL121405.sdf
deleted file mode 100644
index dea314a1fe8d7874d027ec8bd6aa7bb4f33bb0e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL121405.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-44346053
-  -OEChem-10052115153D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -1.9685    5.0615   -0.2765 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8255   -1.7224   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3121   -1.3261   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4904   -1.0488    0.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3393   -0.0926    1.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8939    0.8585   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4566   -2.7740   -0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7750   -1.7228    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7327   -0.9277   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6247   -1.1941    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4869   -1.5465   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1225    0.2326    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9843   -0.1182   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8478    0.3658    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0312   -1.8408    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8650    0.1253   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2377   -1.0424    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0967    0.8487    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3002   -0.3905   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3648   -1.5709    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1700   -0.5839   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5275    0.7409   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0646   -1.3289   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2043   -0.8160    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6284    1.8521   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1194   -2.5636   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3284   -3.2403   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2741    2.0446   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6533    2.7439    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1512    3.1286   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2239    3.8280    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1261    4.0204   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6163   -2.7936    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0556   -1.2305    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4939   -1.8513    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3511   -2.2230   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8405   -1.8358   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8008    0.5174    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2829    0.9366    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1294    0.5568   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5628   -0.0741   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7771   -0.2164    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1321    1.4115    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9274   -2.4440    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2211   -2.5672    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6452    0.8607   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8014   -0.3605   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3172   -0.5199    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4778   -1.7349    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9668    1.5070    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2402    1.4893    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4834   -0.0508    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4578    0.4245    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7051   -2.1361   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1966    0.1261    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7408   -3.0024   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4247   -4.2062   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3054    1.3663   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3492    2.6078    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8530    3.2796   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2051    4.5223    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 52  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 59  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44346053
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-66
-52
-49
-80
-79
-65
-35
-7
-68
-32
-89
-24
-61
-50
-58
-37
-107
-101
-13
-33
-29
-75
-74
-81
-11
-78
-116
-46
-92
-97
-20
-30
-9
-109
-36
-69
-86
-10
-2
-117
-56
-63
-73
-59
-67
-45
-23
-96
-19
-17
-94
-64
-106
-90
-12
-104
-71
-48
-98
-87
-34
-27
-72
-55
-84
-102
-77
-51
-16
-91
-21
-70
-3
-25
-4
-118
-38
-42
-40
-99
-5
-47
-26
-82
-93
-108
-60
-85
-110
-43
-15
-44
-95
-22
-111
-8
-76
-112
-41
-57
-103
-14
-28
-100
-62
-31
-119
-39
-105
-113
-18
-88
-83
-115
-54
-6
-114
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-17 0.27
-18 0.27
-19 0.3
-2 -0.68
-20 0.41
-21 0.09
-22 0.17
-23 0.05
-24 -0.15
-25 0.05
-26 -0.15
-27 0.16
-28 -0.15
-29 -0.15
-3 -0.28
-30 -0.15
-31 -0.15
-32 0.19
-4 -0.87
-5 -0.9
-52 0.4
-53 0.36
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-7 -0.62
-8 0.37
-9 0.46
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 4 donor
-1 5 cation
-1 5 donor
-3 4 7 20 cation
-5 3 6 19 21 22 rings
-6 25 28 29 30 31 32 rings
-6 5 9 15 16 17 18 rings
-6 7 20 23 24 26 27 rings
-6 8 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4AAC500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.0302
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18266449919584585423
-10439779 11 18056197123186914593
-10939801 23 18336831995741467884
-10940486 97 17984983953541211279
-11456790 92 18114476608922238497
-11646440 116 18410301315327183099
-12166972 35 18200598128767714147
-12422481 6 18270972249553362091
-12516196 113 18410574019527397063
-12788726 201 18334298665216353874
-13004483 165 18408601483045983116
-13383665 225 18265917842768575244
-13402501 40 18334011667233642701
-13560911 23 18334863866107588267
-13560911 43 18338523066463405627
-13583140 156 18041282188270079603
-13692114 37 17835790907456900533
-14028597 1 17604139355397666600
-14394314 77 18336541715749082178
-14466204 15 18411139139003759899
-15021287 119 18269555099941831079
-15131766 46 15481238704984426552
-15183329 4 18408605868302654967
-15276724 80 18411700993761594116
-15775530 1 17482290218361520022
-16087824 20 18410860924144896157
-16993438 75 18190459360249773909
-17980427 23 17560240357242348207
-20775438 99 11315462937925612994
-21033648 29 17274817017218493890
-21133410 38 17626112937357737377
-21298829 104 18130516224181419313
-2132832 1 17627495366037020359
-21814621 53 16081907305500714310
-23845131 108 17690561883927203201
-24771293 8 18130502058830351744
-25223398 141 17968649428526584269
-3178227 256 18335432291917341131
-4409770 3 18263910090546995604
-469060 322 17240771631569194668
-6004065 56 18200303437865501487
-6009941 240 17240481420692190411
-6086070 43 18116692180259922647
-653340 110 18197783197762804480
-79837 15 17978226054903896976
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-619.61
-15.61
-4.55
-1.53
-1.7
-5.94
--0.53
--6.96
--6.95
-2.41
-1.02
--0.32
--0.27
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1348.841
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1222044.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1222044.sdf
deleted file mode 100644
index 432d1edc109fd5d34419bedbf3197c257ad66398..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1222044.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-9548013
-  -OEChem-10052115153D
-
- 25 26  0     0  0  0  0  0  0999 V2000
-    2.5094    1.1272   -0.2788 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3318   -0.7624    1.2264 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2658   -2.0872   -1.0418 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0650   -0.0571   -1.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2622   -1.6359   -0.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9433   -2.4869    0.4146 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -1.1438    3.7995    0.0512 O   0  5  0  0  0  0  0  0  0  0  0  0
-    0.9996    3.5493   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4927   -2.2366   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7719   -1.2456    0.2516 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.1216    3.0822   -0.0466 N   0  3  0  0  0  0  0  0  0  0  0  0
-    5.1431   -0.1189   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6145   -0.5788    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8361    0.7821    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2389    1.6837    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6423   -1.0843    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7009   -0.1745    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8183   -0.5508   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5026    1.1832    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1468   -1.0391   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0009   -1.1491   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7884   -2.1418    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3636    1.8467    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9460    0.8691   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1019   -0.4188   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 20  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 23  1  0  0  0  0
-M  CHG  4   6  -1   7  -1  10   1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9548013
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-11
-12
-10
-5
-6
-8
-3
-9
-7
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 0.8
-11 0.91
-12 -0.8
-13 -0.08
-14 0.04
-15 0.13
-16 -0.15
-17 0.1
-18 -0.13
-19 -0.15
-2 -0.33
-20 0.71
-21 1.25
-22 0.15
-23 0.15
-24 0.37
-25 0.37
-3 -0.34
-4 -0.34
-5 -0.34
-6 -0.63
-7 -0.52
-8 -0.52
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 12 donor
-1 6 anion
-1 7 acceptor
-1 7 anion
-1 8 acceptor
-1 9 acceptor
-5 1 10 13 14 18 rings
-6 13 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0091B0ED00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.9811
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.751
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18264782132623307600
-11045515 52 18260828189698640333
-11578080 2 17774421820513728665
-11806522 49 18411984663318711146
-12403259 226 18269271279901855592
-12403260 363 18261956242059064850
-12553582 1 18408891723840013803
-12788726 201 18118676626421378337
-13004483 165 18339349769472594739
-13009979 54 17774171222531343595
-13134695 92 18338800134134017045
-14508225 48 18408321060336409828
-14576447 43 18341327881038031559
-15848700 24 18411417340951276600
-16087824 20 18194121807955139657
-167882 2 17975135649582413340
-16945 1 18265062516256358065
-17357779 13 18334287669435541909
-17539 30 18266453209524168589
-1813 80 18200611253501838711
-200 152 18412824681322422475
-20510252 161 18338808793209923288
-20645477 70 18118959433122761019
-20671657 53 18341054098711082233
-21029758 11 18408606984709023024
-21267235 1 18341060682838489963
-21501502 16 18046067052013879650
-21634736 98 18126846233838845711
-21641784 216 17896622646863229556
-221357 26 18334284388903200847
-221490 88 18119815969570965651
-23114952 82 17971469847993016157
-23175994 123 18334301980720168195
-23402539 116 18341052934479779834
-23557571 272 18129104424647899500
-23558518 356 17899150320937000106
-23559900 14 18267300018044585832
-23622692 118 18119239572375815874
-2748010 2 17470181708894647721
-2871803 45 18335140869337482146
-3286 77 17418373605946769586
-34934 24 18263932033898816681
-46194498 28 17677606648144413647
-5283173 99 18114170891847485324
-532947 4 18051979409430978184
-58779409 54 18191862323383989724
-7164475 11 18264773164800236758
-7364860 26 18194682802916927153
-7471813 234 18272648000043058405
-81228 2 18262799536664134393
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-379.63
-8.45
-3.37
-0.89
-0.32
-3.59
--0.01
--6.7
-2.24
--0.22
-0.24
-0.77
--0.21
--0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-802.834
-
-> <PUBCHEM_SHAPE_VOLUME>
-216
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1230122.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1230122.sdf
deleted file mode 100644
index 5933dd6c51c87a2e05cdc65a1c2e4dcb3bd280bf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1230122.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-11406590
-  -OEChem-10052115153D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -5.1640    0.1901   -2.1008 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5093   -2.6891    1.4072 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0534   -1.2998    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2921    1.3529   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6816    2.9839    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1338   -0.6109   -0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2292    0.6045   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2671    1.8475    0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0502   -1.3092   -1.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0033    0.2582   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9404   -0.1074    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4356    0.1581   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7125   -1.3864    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1082   -1.1431   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7350   -0.4307   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8863    0.7736   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0800   -0.0743   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7192   -1.1029   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3573    0.1211   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1107    2.0717    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9312    1.1282   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1389    2.7236    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0930    0.3474    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0357   -0.2322   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9617   -0.0931    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8530   -1.2591   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7789   -1.1199    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7245   -1.7029    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6816    1.2992   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9106   -0.2002    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4046    0.7123    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0107    0.9939   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4638    0.2558   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2244   -2.2656    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7554   -1.5393    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1635   -1.1242   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6528   -2.0152   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5112   -1.4137   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1679   -1.8144   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9420   -0.5639   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8632    3.1984    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6605    2.1335    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5672    3.5081    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2372    0.3571    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5891   -1.7131   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6808   -1.4644    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11406590
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-89
-46
-65
-56
-79
-12
-103
-80
-112
-74
-57
-97
-63
-84
-5
-93
-76
-18
-96
-107
-78
-67
-86
-101
-81
-59
-16
-108
-58
-94
-99
-26
-22
-85
-73
-71
-104
-68
-13
-90
-38
-53
-61
-39
-100
-31
-34
-92
-30
-6
-109
-8
-105
-55
-70
-40
-82
-98
-83
-72
-88
-19
-102
-10
-41
-29
-111
-60
-21
-24
-23
-25
-32
-87
-110
-54
-91
-37
-7
-69
-95
-42
-51
-66
-50
-75
-52
-43
-64
-62
-44
-9
-47
-33
-20
-49
-28
-77
-35
-27
-45
-106
-15
-17
-4
-14
-11
-36
-48
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 0.37
-13 0.28
-14 0.28
-15 0.72
-16 0.43
-17 0.03
-18 0.16
-19 -0.18
-2 -0.19
-20 0.62
-21 0.09
-22 0.3
-23 0.08
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-3 -0.56
-38 0.4
-39 0.15
-4 -0.16
-40 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-6 -0.87
-7 -0.62
-8 -0.48
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-4 6 7 9 15 cation
-6 23 24 25 26 27 28 rings
-6 3 10 11 12 13 14 rings
-6 7 9 15 16 17 18 rings
-6 8 16 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00AE0CFE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.9643
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.708
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18201998850440665242
-10066227 112 9079105653631326638
-105312 117 9007054656357093697
-10693767 8 14273720876684571616
-11315181 36 18040438793635576837
-11445158 3 18338513148793693276
-11646440 116 17418093222224080752
-11796584 16 17822004272974495059
-11963148 33 18411130338495289294
-12035758 1 17774998007909289562
-12166972 35 18186241732276736740
-12236239 1 18260829259767917660
-12596602 18 18186519883001137144
-13140716 1 17845365733631169157
-13167372 99 13254797932734804210
-13540713 4 17486223222866984316
-13540713 5 17271713181401861437
-13782708 43 18186798105927877767
-13862211 1 18130499799266286076
-14211702 104 18262803956491683578
-14251751 18 17894914057232857171
-14849402 71 16271073977418092088
-15183329 4 13695583364647839890
-15188451 53 18040152920216871722
-15510800 12 18042140846120548019
-15927050 60 17411329224354151756
-16994733 274 12391497690926645742
-20567600 247 17385439925485917738
-20642791 268 16415209970336894241
-21033650 10 16805315579692233013
-21267235 1 18130793343897657412
-21521239 73 15140961798247280227
-21637258 2 17603580842082190154
-21756936 100 13038896725122906085
-21781051 124 18271822224404609206
-2215653 11 14056722323221223876
-22182313 1 17631458856320584932
-22393880 68 12757439426830144665
-23559900 14 17677048061899344237
-23569914 2 13251674043679997018
-23576562 1 8790296920892934434
-23845131 108 16552583837922380176
-2747138 104 18131073748989434018
-2838139 119 11167939138969888722
-3009799 131 12685092601067516302
-392239 28 16702299061581219290
-4015057 19 15213601021057051828
-439807 62 17822016454013631627
-465052 167 18410856577484407468
-469060 322 17917446280417679640
-5718773 13 18189899897852125123
-57527295 17 18193532529972344717
-6328613 192 9223221949745330886
-7495541 125 18261677059766988300
-77296 10 16806179872507456414
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-524.15
-18.19
-2.25
-1.72
-10.24
-1.17
-0.15
--12.38
-5.38
--1.61
-0.98
--0.43
--0.6
-0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1143.191
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1230607.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1230607.sdf
deleted file mode 100644
index 429dd74f436703878aa48ea98010c16b888d0b2a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1230607.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-46191454
-  -OEChem-10052115153D
-
- 57 59  0     0  0  0  0  0  0999 V2000
-   -3.7466    1.8107   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1031    0.4744    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5068    1.2248   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2305   -2.5572    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6431    2.9700    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7011    2.1257    0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8770   -0.2666    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9551    2.6417   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2323   -0.4979   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4772    2.3010    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4465    0.1575   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7615    0.9718    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8657    0.9532   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4864   -1.0226    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4751   -0.6856   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0158   -2.4575    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9726   -2.1312   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4623    3.3941    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2218    3.4084   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1452    0.9016    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7544   -3.9226    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2758   -0.4274    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6776   -1.8987    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0862   -2.1573   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1774   -1.6665   -1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4464   -3.6437   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4421   -1.0923   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6213   -0.4655    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4462   -0.4351   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5753   -0.9862    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2137   -0.3780    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2900   -0.0283   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2552   -0.4068   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2335   -3.1314    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2397   -2.7585    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2377   -2.7899   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8976   -2.1935   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2986    2.8178    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9468    4.3545    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5352    3.6014    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2883    3.6159   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8868    2.8424   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6948    4.3696   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8130    3.9683    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0443   -4.6467   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9940   -4.2238    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6872   -3.9874   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3156   -1.1135    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6188   -2.2484    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9453   -2.4761   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8183   -1.6005    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0273   -0.5860   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1668   -1.8841   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4321   -2.1591   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7552   -4.2468   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4606   -3.8155   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4056   -4.0062    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 22  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 20  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 21 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 26 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46191454
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-18
-71
-5
-11
-20
-79
-76
-72
-19
-17
-80
-74
-42
-60
-25
-9
-52
-58
-24
-51
-37
-48
-33
-16
-40
-35
-13
-49
-81
-15
-26
-4
-34
-56
-31
-39
-38
-54
-77
-21
-30
-78
-36
-28
-55
-70
-22
-66
-32
-75
-41
-23
-73
-50
-14
-69
-43
-45
-61
-29
-82
-3
-53
-62
-6
-57
-68
-67
-7
-65
-63
-27
-12
-44
-59
-1
-46
-10
-64
-47
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.57
-10 -0.33
-11 0.48
-12 -0.18
-13 0.57
-16 0.27
-17 0.27
-2 -0.57
-20 0.35
-21 0.27
-22 0.57
-23 0.06
-3 -0.66
-4 -0.81
-44 0.27
-48 0.37
-5 0.3
-6 -0.71
-7 -0.49
-8 0.48
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 5 donor
-1 7 donor
-3 24 25 26 hydrophobe
-3 8 18 19 hydrophobe
-5 3 8 10 11 12 rings
-5 5 6 10 12 20 rings
-6 4 9 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02C0D35E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.0648
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.991
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410855468787675073
-11197282 1 18410856559930823386
-117089 54 18337398243808422643
-11809386 21 18264201410063729274
-11963148 33 18267015253777846526
-12107183 9 18341345457114397569
-12422481 6 17275388694254791062
-12623949 98 18129953376832290534
-12760667 363 18412260610514158803
-13140716 1 18413673513248053809
-13540713 4 18268127843433365224
-1361 4 18195247703646110398
-1361 87 17532379849513498251
-13690498 29 18186804638631092711
-13782708 43 17988359274709673566
-13911852 28 18340484581847981167
-13955234 65 17912359037368230152
-14168556 18 18412257364536910546
-14211702 104 18411697682320677066
-14251740 57 18341047540143320138
-14251764 30 18411140238336247430
-14866123 147 18340489937920035105
-14931854 50 17967802839312657915
-14950920 106 16415471688026284634
-15042514 8 18411419484356605345
-15250474 111 17898845752275047746
-15352361 1 18409444816927613611
-16120349 21 18340497694889226731
-17138139 8 17967248677020418258
-17492 89 18411416241276280912
-17909252 39 18338519767422282472
-19246450 95 11885727689325603590
-193927 3 18409166653381107745
-20691028 202 8214151771592971055
-20775530 9 18187081775996977891
-21033650 10 16371267975416781885
-21279426 13 18260818337586897583
-21307412 95 18336538310093100991
-21682296 61 18342740719172739471
-23379529 103 18336828688009923707
-23559900 14 18337942463493348881
-23569914 2 13396409403970210211
-2748736 6 8935002538445003542
-2838139 119 7925617887798602410
-314194 84 18125155193882331605
-335352 9 18267300941911687941
-3421961 26 18267301126246667177
-44062 13 18337107852431210348
-46194498 28 17025424780604396197
-484985 159 18340491041547217033
-5104073 3 18131069341957798192
-5309563 4 18411701001861294643
-59755656 520 17979913817932154781
-6431902 208 18411416194232600950
-7970288 3 18411417353520505286
-8863177 126 18341613703222934570
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-15.33
-5.09
-1.08
-15.61
-0.34
-0.2
-22.67
-1.88
--2.47
--0.2
--0.36
-0.05
-1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1038.979
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1230790.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1230790.sdf
deleted file mode 100644
index ce65cec161e1b030e12db954b0b967e8c628cc4b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1230790.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-24905143
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    4.4701    0.4778   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9067    0.9810   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6344    1.4035    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1648   -1.0814   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7068   -3.0357   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6649   -2.8682    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9751    1.9496   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0284   -0.3761   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7427   -0.8784    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0695    0.2666    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8423    2.8495   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0588    2.7854    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5044    0.3159    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6008   -2.2619    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3023    0.3727   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0954    0.3089    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9030   -2.4063   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6910    0.4227   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4840    0.3587    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2818    0.4156    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9152    1.3932   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9384    3.4673   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7040    3.5202   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7907    2.2511   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1634    3.4007    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1622    2.1411    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9251    3.4548    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8443    0.3781   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4875    0.2647    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7673   -3.0554   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9442    0.3531    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5066   -2.3178    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7232   -3.8775    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3630    0.4541    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8972    0.4741   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905143
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-5
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 0.08
-19 -0.15
-2 0.31
-20 -0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 17 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 18 19 20 rings
-6 4 5 8 9 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05B700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.0232
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18196390129579162649
-10319926 262 18198596974845296432
-11582403 64 16479874400823567328
-11725454 13 16841302581787938296
-12173636 292 18409441466710971044
-12236239 1 17676759964019285242
-12500047 106 18340197514813015840
-12553582 1 18120373408923142491
-12788726 201 18262521531925858299
-13140716 1 18122624122489546515
-13878862 14 17041196836882774505
-14022347 108 17974283523686086771
-14178342 30 18337658772534475258
-15042514 8 18265334087355521299
-15842332 3 17822002125738481208
-16752209 62 18336816580591931787
-16945 1 18338792416125102827
-1741750 31 18341610361131632417
-18186145 218 17917434198584744720
-19049666 15 17989491801254694690
-20510252 161 18271522104103993033
-20693207 138 17774178919165225812
-20871999 31 18340781424270307844
-21524375 3 18188768332265649241
-22112679 90 17967806167859168548
-22907989 373 18261100915890188573
-2334 1 18339074879102560043
-23366157 5 17898005724784803995
-23402539 116 18270104842685882623
-23419403 2 16985158453002989625
-23526113 38 17489577970366346944
-23557571 272 18200313346539903320
-23559900 14 18201723904315352638
-23598291 2 17676482844139373684
-2748010 2 18266465291625523975
-283562 15 18339918320474735883
-3091708 16 9416173063407191619
-350125 39 18267026046787463971
-458136 41 17980493269365516745
-559249 180 18335981961890060930
-57527295 17 17202768068669456236
-6049 1 17917714664281155088
-633830 44 17774153487978843232
-7615 1 17822280323586910724
-77492 1 17676480675091244480
-81228 2 18338515373564970513
-84936 182 17624402091872438289
-88987 49 18409722976548378240
-90525 40 18260267455810946526
-9862522 239 17896871076150671581
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-380.82
-7.26
-3.23
-1.26
-5.64
-1.26
-0.02
--3.18
-0.78
--4.67
-0.13
-1.15
--0.68
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-836.615
-
-> <PUBCHEM_SHAPE_VOLUME>
-205.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1233654.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1233654.sdf
deleted file mode 100644
index 070d44ab8ef748adaad97e7d85341df7983f38c2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1233654.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-449240
-  -OEChem-10052115143D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-   -0.5747   -1.1316   -0.2015 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6483   -1.7465   -1.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3536   -1.9199    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9651   -0.1673    0.0314 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.5308    0.9832    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7551   -0.6043    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1341   -0.4056   -0.8764 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3447    0.1143    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1285    0.7549   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3530    1.2577    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7762   -1.7706   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6586    0.1282   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0148   -0.1370   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2164    1.4169   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9374    0.9274   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1307    2.4656   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4844   -1.4229    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4863    2.2254   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2820    0.6304    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8434   -1.5982    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7743   -0.3717   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4567    0.4111    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7595   -0.7867    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6848    1.6772   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0247    0.5629   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6738    1.4180    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8842    2.1926    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0010    0.1513    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0702   -2.5873   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1456   -1.8802    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6245   -1.9197   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8141    1.6672   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7902    3.4702   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8609   -2.3063    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1869    3.0553   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0442    1.4040    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2474   -2.5814    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-449240
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-25
-10
-19
-15
-5
-24
-13
-14
-23
-8
-16
-17
-11
-6
-9
-3
-22
-26
-29
-28
-27
-21
-12
-2
-4
-7
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-10 0.27
-12 -0.01
-14 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.65
-20 0.16
-28 0.36
-3 -0.65
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.85
-5 -0.9
-6 -0.62
-7 0.36
-8 0.36
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 12 13 14 15 16 18 rings
-6 4 5 7 8 9 10 rings
-6 6 13 15 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0006DAD800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.2545
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.641
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18201716275852308047
-10366900 7 16732974340985217435
-10646746 165 17346880044025320208
-10906281 52 18334870420068860162
-11471102 20 18333445461235814820
-11578080 2 17985796376712536865
-11640471 11 17845671260857241321
-12236239 1 18201435866069496265
-12507557 5 18409728469705918433
-12553582 1 18333733490485560864
-12596599 1 18272380753955279183
-12633257 1 18113613491429354986
-12760667 363 17897719873943151386
-128620 24 8574709092044720312
-13134695 92 18333452032204014108
-13140716 1 18263081188251215264
-13583140 156 18041002834674202187
-13675066 3 17894634746603041945
-14004511 7 18342177760760700029
-14178342 30 17975965785524908824
-14739800 52 17416672734980115928
-14790565 3 17901676183126371156
-15196674 1 18409163342040554268
-15442244 35 18410854377938821652
-15653759 3 16515408473433939865
-15848702 151 18271808956300805702
-15852999 172 16558480759083344582
-16945 1 18334304188259518228
-17349148 13 18131630105920259535
-17492 89 18342459283046257815
-18186145 218 18410578379024359911
-192875 21 18202277009592373337
-200 152 18271801376136981463
-20645477 70 18186794807772692278
-21033648 29 17240751896405544085
-21267235 1 18410861000736674838
-23175994 123 17531251612595046636
-23184049 59 18409735032120508532
-23402539 116 18271799116598964398
-23557571 272 14979961376192342281
-23559900 14 16845584093225524164
-23598288 3 17988080127409955215
-2838139 119 18117267070380955677
-34934 24 18336541707633874924
-350125 39 18117851116384942259
-474 4 18410859841348407179
-5104073 3 18410007779887146400
-6992083 37 18413109471908065989
-7064713 232 17916584228566951688
-74978 22 18263647423326967118
-7832392 63 18339921631841487580
-84936 182 17911798291033757176
-9709674 26 18263364844449177070
-9971528 1 18342457011445348884
-9981440 41 17475501154692745064
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-388.76
-8.76
-2.28
-1.13
-0.72
-0.33
--0.17
--0.04
--1.02
--0.69
-0.26
-1.02
--0.02
--1.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-822.683
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1233881.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1233881.sdf
deleted file mode 100644
index b10c084ef02821a851f96281a65da3f069094a0c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1233881.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-24905153
-  -OEChem-10052115143D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -3.7540    0.7953   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1197    0.6682    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4691    0.6375    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2256    1.1481    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5820   -1.4979    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9838   -3.3302   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3784   -2.9926   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6558    1.4704    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3875    1.6008   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3338    2.9748    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5816    3.0942   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4946   -0.7167    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1720   -1.1220    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4402    0.0718    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9924    0.2249    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9316   -2.4832   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2258   -2.7926   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6935    0.4379   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6780    0.1610    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0802    0.5870   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0646    0.3104    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7658    0.5232    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2129   -0.3602   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7437    0.5899    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3064    1.2208    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7681    1.4349   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3095    1.0212   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3792    3.5403    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4198    3.2578   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5049    3.3060   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4997    3.7867   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0449   -3.4983   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1670    0.4898   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1451   -0.0050    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1818   -2.3861    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5085   -3.9889   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5301    0.2493    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7333   -0.0303   -3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9125   -0.9319   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3680   -0.9915   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8189    0.7263    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4138    1.3995    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6116   -0.3982    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905153
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-7
-8
-4
-10
-5
-6
-9
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.08
-23 0.28
-24 0.28
-3 0.48
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 12 cation
-3 5 6 17 cation
-4 8 9 10 11 rings
-5 3 4 12 13 14 rings
-6 15 18 19 20 21 22 rings
-6 5 6 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.5498
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18264502826600228884
-10411042 1 17834121844875609202
-1100329 8 18411140234552983290
-11049842 53 15694373290855993369
-11582403 64 17316161935296992713
-11725454 13 17242702438185011021
-11796584 16 14261360149922517804
-12236239 1 17560799883948494451
-12403259 415 17749392533776768309
-12616971 3 18130503046461846055
-12730499 353 18336561485283085680
-12788726 201 17203060586323668105
-12969540 114 18336261361732884212
-13134695 92 18046341938437301206
-13140716 1 18410291458715219314
-13583140 156 17241026748236423794
-13631057 29 17984128538375207751
-13911987 19 18264208195685257172
-13955234 65 18409454656956249578
-15342168 16 18337962284619544929
-15842332 3 17846498084889899337
-15961568 22 16878238553019597924
-16752209 62 16199850831433433501
-17134986 127 18336265764712406108
-17138139 8 17483924401804291711
-1813 80 17699301962423410302
-18785283 64 18334580127118271474
-19784866 34 18270400619698181424
-204376 136 18337675329359224400
-20645477 70 18335139756671674034
-21033648 29 17458340831999451445
-21065201 7 16081375102996631899
-22182313 1 17603586309707504861
-2255824 54 18342459188741015066
-23557571 272 17022912215856079389
-23559900 14 18336546019364601530
-23598291 2 17988918938316411221
-238 59 18263627511795396574
-24771293 8 18129930214675036874
-283562 15 17691119757519132202
-341906 21 15647048244448621677
-458136 41 18411141346321206570
-469060 322 17900264414142587835
-474 4 18413674621106470952
-6034566 193 17972605664652453732
-621550 34 18186806863804083185
-633830 44 18201732759599283940
-7399639 24 18040716965814000645
-77492 1 17632571609305595099
-81228 2 17256527947186409400
-8272917 22 18341622477155129632
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-10.57
-3.25
-1.56
-6.74
-1.82
--0.79
--6.39
--0.53
--5.91
--0.19
-3.03
--0.32
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1006.648
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1233882.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1233882.sdf
deleted file mode 100644
index 07800e43df82d17d748920b01659140d4ea7f97c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1233882.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24905152
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.6464    1.0377   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3621    1.4002    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9895   -0.9633   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6259   -2.9829   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2591   -2.9262    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8407    0.1662    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6662    2.0549   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5712   -0.8735    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8278   -0.3119   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7124    0.2320    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7114    0.2144    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7631    2.8814    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4433    2.9595   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4914   -2.2618   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5587    0.2443   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2526    0.1687    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9530    0.2286   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5095    0.1823    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6389    0.1531    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7879   -2.2986   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8289    0.2579   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2011    0.2414   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6516    0.1956   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6261    1.5430   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8471    3.4535    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5961    3.5901    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9309    2.2341    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5149    3.5347   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3822    2.3681   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2697    3.6698   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1400    0.2798   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6121    0.1444    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0379    0.1171    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6764   -2.9065   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4464    0.2938   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6026   -2.4159    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2458   -3.9369    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8926    0.2636   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7138    0.1807    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905152
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-18 0.31
-19 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 9 cation
-3 3 4 20 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 3 4 8 9 14 20 rings
-6 6 17 18 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5824
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17896047554657349334
-11582403 64 17680397199580815384
-11725454 13 17677874889815487033
-12236239 1 17632014165368436851
-12403259 415 17821736026697340681
-12616971 3 17988648463135781473
-12730499 353 18337116764472362809
-13009979 54 17344917304253934850
-13140716 1 18338799035160342690
-13533116 47 18342741810605440497
-13631057 29 17769363152651475279
-13911987 19 18120385499077083701
-13955234 65 18411697682046240914
-15375358 24 17749105617081878761
-15842332 3 17703243805754843865
-15961568 22 16733272360049924748
-16752209 62 16486969566927481309
-17138139 8 17557113384986395791
-17818456 19 17271457785640632513
-17844677 252 18337112272527733413
-1813 80 17914348874731896550
-18222031 100 18199185084321965282
-200 152 18272367517229946187
-20369508 70 17968651610659678778
-204376 136 18265054806695083376
-20511986 3 17631996594805175337
-20554085 129 17702086162494264328
-20600515 1 16153706578583386189
-20612939 158 18412544301446107069
-20645477 70 18335421253007130898
-21033648 29 17748823004017969293
-21065201 7 16587749728618464163
-21709351 56 18270400464799381021
-2255824 54 18342743988064513470
-23557571 272 17167874053860718215
-23559900 14 16660649522756716386
-312423 11 18130801009739112329
-341906 21 15719389529893114781
-4340502 62 18341608282240652571
-4409770 3 15463849481113456967
-469060 322 17758684729897668939
-474 4 18270960258226367336
-495365 180 18408318908520526856
-5281201 14 18260829254834673157
-6034566 193 17828493800839190892
-633830 44 18057629653239992809
-70251023 43 18269274560497363627
-7471813 234 18059290951138338848
-7615 1 17917717846588158009
-77492 1 17704076161789930899
-8272917 22 18412268315495551509
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-10.57
-2.88
-1.36
-9.63
-0.64
-0.13
--2.95
--2.02
--6.12
--0.28
-1.26
--0.53
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.971
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1233887.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1233887.sdf
deleted file mode 100644
index 75b2d52d025bc2ae61bd95c55f806f3da95a4b20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1233887.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-9860448
-  -OEChem-10052115143D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-   -3.2412    3.0519   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2376   -2.3283    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4982    0.5173    0.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6896    1.5392    0.6649 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5104   -0.9027   -0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4238   -1.0517    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5664   -0.2048   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6912   -1.0308    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9939   -0.6633    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8688   -2.3511    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7523    1.1895   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9978   -0.5302    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0417   -1.4015   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0724   -3.5081    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8524    0.5454    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2182   -0.6400   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0535    1.7044   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1575    0.8560   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9677    1.2571    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3624    0.0853   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0721    3.8665   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3289   -3.2877    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8681    1.8099   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8615   -1.1852    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9645    1.2452    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9725   -2.3779   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6961   -3.5453   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4439   -4.4009    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6893   -3.4385    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1623    1.2715   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6925    2.0221    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4042   -0.0933   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4069    4.9075   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4851    3.6707   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4741    3.7759    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9860448
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-8
-6
-7
-5
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-10 -0.3
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.26
-15 0.11
-16 0.26
-17 0.08
-18 -0.15
-19 0.16
-2 0.05
-20 0.16
-21 0.28
-22 0.15
-23 0.15
-24 0.15
-25 0.27
-26 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-4 -0.57
-5 -0.57
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 5 acceptor
-3 3 4 15 cation
-5 2 6 7 8 10 rings
-5 3 9 13 15 16 rings
-6 4 5 15 16 19 20 rings
-6 7 8 11 12 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0096756000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.3692
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18339907282909841746
-10411042 1 17977386358875533331
-10498660 4 18263919956345778709
-10608611 8 18341893004492168354
-10646746 165 18410855465024509358
-10670039 82 18261969487575143932
-11405975 8 18408038494881013546
-11595378 159 17821997697332254696
-12107183 9 17901656078204344226
-12173636 292 18337388241028913821
-12236239 1 17385722512795814962
-12390115 104 18199201589738768329
-12403259 226 18127969913321014162
-12596602 18 16877947178211724048
-13140716 1 18191596456861277675
-13402501 40 18343018891461881353
-138480 1 16608851233714274125
-13965767 371 17390789964251518373
-14508225 48 18125146389505824095
-14790565 3 18268436737697642921
-15042514 8 18335990878078689283
-15196674 1 18412544297372666128
-15961568 22 18119808269006256140
-200 152 17060621113570673703
-20510252 161 18341613681573901473
-20645477 56 18410580565210303095
-20645477 70 17131843019354022590
-21033650 10 18117871878868540798
-21065198 57 18411138030933729030
-21065201 7 18411417328414865794
-21279426 13 18125445207576150798
-221357 26 18201716232438677628
-22182937 141 18342464703220534673
-2306618 200 18272662267818830395
-23227448 37 18411980290730852181
-23402539 116 18338509845710387207
-23557571 272 18340777047223931414
-23559900 14 18200313217822740038
-23845131 108 17977117764890391785
-245318 6 16593666420201306540
-350125 39 18120939400024132451
-3545911 37 18412830196271193198
-4028521 119 18408878521384494917
-4214541 1 18411700997850559802
-474 4 17168714175365839572
-5104073 3 18341049705123498386
-5895379 119 18189918468994957212
-77779 3 18411420652645589166
-7808743 9 18409165506762483560
-9709674 26 18343588421278846102
-9981440 41 18334574599321652643
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-406.38
-10.01
-3.55
-0.68
-10.81
-1.28
-0
-2.2
--0.23
--4.93
--0.06
-0.22
-0.01
-0.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.851
-
-> <PUBCHEM_SHAPE_VOLUME>
-213
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1234815.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1234815.sdf
deleted file mode 100644
index e715f7fe578f5b39c8cdb8292a5ccbe30d6af156..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1234815.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-24905144
-  -OEChem-10052115143D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    2.7888   -1.7045   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4686   -1.8988    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3880    0.1063   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3108    2.2835   -0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9607    2.5315    0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9829   -0.6573    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9822    0.3281    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4248   -0.4567    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1503   -0.3900   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6528   -0.1213   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2741   -0.3186   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1778   -0.0637    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9411   -0.4000    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0906    1.7145    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3083   -0.2050    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6609   -2.8438   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5222    0.0195   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5565    0.1335    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8894    0.2150   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4054    0.2721   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3686    1.4559   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8642   -0.3633   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2924   -0.5052    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6898   -0.1637    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5832   -3.4627    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3351   -3.4036   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6925   -2.5110   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1409   -0.0216   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9820    0.1813    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5509    0.3227   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4699    0.4242   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3301    1.9442   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0842    3.5349    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0391    2.1363    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  6  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905144
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-11 -0.15
-13 -0.15
-14 0.41
-15 -0.15
-16 0.26
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.47
-22 0.15
-23 0.15
-24 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-4 -0.62
-5 -0.9
-6 0.23
-8 0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 5 cation
-1 5 donor
-3 1 3 9 cation
-3 3 4 21 cation
-5 1 2 6 7 9 rings
-6 10 12 17 18 19 20 rings
-6 3 4 7 9 14 21 rings
-6 8 10 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05B800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.4872
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.978
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10693767 8 18059862710602967574
-11471102 20 18410294718241637248
-11543360 7 18340476851138775215
-12236239 1 17632580439484035939
-12403259 415 17603589595531481439
-12616971 3 17988365880041944027
-12730499 353 18333737939402104499
-13009979 54 17416977114542564186
-13134695 92 18411138009210907860
-13544592 145 17822017466824151003
-13583140 156 18336551615881164947
-13631057 29 17912637209799959207
-13760787 5 18202002097372884327
-14386348 63 17749113291903333779
-15375358 24 17822008730891864421
-15848702 151 18340488876772819431
-17349148 13 17131833153391961655
-17357779 13 18261393304199573212
-17818456 19 16913706388591188017
-1813 80 17843135701366303422
-18186145 218 17749671801187631779
-18222031 100 18128254489797602830
-18681886 176 16415476095258464940
-19862831 5 17417816179163086705
-200 152 18130787854385945585
-20511986 3 17561069315626222240
-20612939 158 18412544292856094518
-20645476 183 17846213414689843799
-20645477 56 17821731658668173363
-20645477 70 18409450250098588430
-21033648 29 17894621565881537573
-21033650 10 16127279764848188008
-21065201 7 16588031203537366939
-221357 26 18335694997549410149
-22289505 5 18336257959970969404
-23402539 116 15985106305669843081
-23557571 272 17458917040822604331
-23559900 14 17022906705397616890
-23598291 2 17845662438630476463
-25 1 18336828688399911000
-341906 21 15719386218520724463
-4072396 5 18335688461046684712
-4409770 3 15464980895705540703
-474 4 18269274723975328248
-495365 180 18040424486725143066
-5281201 14 18335137544795041837
-602551 16 16153996853625930177
-633830 44 18187920639218501453
-7164475 11 17987801774404801064
-7471813 234 18059288760636303192
-77492 1 17632302258731521178
-8272917 22 18342463607819166830
-9981440 41 16550562291225974288
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.27
-10.39
-2.02
-1.29
-4.97
-0.04
-0.16
--0.9
--2.3
--3.85
--0.11
-1.79
-0.08
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-924.73
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1234833.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1234833.sdf
deleted file mode 100644
index f84d2fb19b09748c86963985f83a3ea21aa84c67..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1234833.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-25125014
-  -OEChem-10052115143D
-
- 55 57  0     1  0  0  0  0  0999 V2000
-    3.9972   -2.6595   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6356   -3.0535    2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8605   -0.6307   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5547    1.3672    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9336   -1.8339    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6662    0.4519    0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1760    2.5782    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5098    0.0342    0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3791   -1.7530    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0764    2.8733    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0048   -1.4476   -0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3838    3.5493    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8286    1.5197    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1335   -0.7475    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1482    0.0974    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9096   -3.0493    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3500   -0.9783    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1864    3.4684    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4320   -0.9036   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3033    3.1997   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1461    3.2819    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2455   -1.2028    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7193   -0.9391   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5047   -0.7598    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3014   -0.8727   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8719   -0.5145    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6686   -0.6273   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4539   -0.4481   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6183   -0.9332    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3881   -0.7353   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2101    4.6334    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5265   -2.7641    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4491   -3.9382    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9953   -3.1251    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7047   -2.0016    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4350    4.5190    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4790    0.0228   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1249   -1.6371   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5896    2.1426   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2203    3.7977   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7981    3.4053   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4276    2.2278    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5271    3.5457    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0619    3.8810    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0119    0.9152   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0653   -1.7645    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9205   -1.8462   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3932   -2.4618   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9896   -3.8857    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7662   -0.2818   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0627   -0.8070    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7000   -1.0084   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4833   -0.3744    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1218   -0.5750   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5183   -0.2568   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 48  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 49  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 50  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 18  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 31  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25125014
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-40
-67
-43
-34
-5
-24
-31
-44
-62
-55
-60
-45
-23
-52
-57
-21
-66
-35
-12
-32
-64
-58
-33
-8
-54
-41
-61
-59
-14
-51
-49
-50
-13
-30
-46
-20
-39
-11
-65
-18
-37
-36
-48
-38
-10
-26
-25
-19
-27
-53
-15
-16
-3
-6
-29
-7
-47
-56
-28
-2
-9
-4
-17
-42
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.68
-10 -0.18
-11 0.28
-12 0.18
-13 -0.03
-14 0.49
-15 0.07
-16 0.28
-17 -0.14
-18 0.14
-19 0.28
-2 -0.68
-22 0.51
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.68
-32 0.4
-35 0.15
-36 0.15
-4 0.6
-45 0.4
-48 0.4
-49 0.4
-5 -0.82
-50 0.4
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.58
-7 -0.71
-8 -0.87
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 5 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-3 12 20 21 hydrophobe
-3 5 6 14 cation
-5 4 7 10 13 18 rings
-6 23 24 25 26 27 28 rings
-6 4 6 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017F609600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.0145
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.257
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18265890268218554850
-10675989 125 18195532716794963284
-10693767 8 18201720695115245430
-12107183 9 18270407071440446441
-12553582 1 18340761563814471462
-12788726 201 18263648372515240122
-13533116 47 18130791204281608217
-13540713 5 17827365384766853386
-13782708 43 17822286912668584739
-14739800 52 17059485387306199233
-14931854 50 18263386784070242220
-15042514 8 17905602199059882226
-15081414 286 18263364845150959685
-15183329 4 18411136910200550527
-15420108 30 17698704120160515522
-15927050 60 18051695743841377678
-16994733 274 15430042079681182959
-17492 89 17976538308977309402
-17980427 26 17127870676589563625
-1813 80 18272650104202519679
-18222031 100 18272647926823002979
-19319366 153 17894909616269270442
-20612939 158 18411982503245410965
-20642791 35 18339927116567627962
-21033648 29 17458611342947736623
-21049683 271 18187940507468486685
-2132832 1 18130792239848573673
-21641784 216 17969800595625152964
-21781055 127 16486155958899933923
-22182313 1 18042662014705576981
-23352939 185 18272663333039154944
-23559900 14 18339639040368777371
-24771293 8 18201991162364822914
-24771750 20 17901687164533879188
-25147074 1 18130523976170341545
-3004659 81 18131068242942015799
-3421961 26 18409725175418458457
-3534868 343 18191599557965549854
-394071 54 18343016726692557914
-4073 2 18044094786089324123
-5385378 56 18338232794813852617
-59755656 215 18334852874310434708
-8863177 126 18041853930000398747
-9841814 1 18335976515095953210
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.71
-15.94
-4.38
-1.46
-27.95
-3.25
-0.01
--9.3
-3.93
--8.45
--1.07
--1.25
--0.86
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.904
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1236126.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1236126.sdf
deleted file mode 100644
index 7e9ca357cc567d536b28f315a0fec10f053e73d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1236126.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-11987888
-  -OEChem-10052115143D
-
- 56 58  0     0  0  0  0  0  0999 V2000
-   -5.3392   -0.4607   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3813   -1.3082    1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2812    6.0045   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2095   -1.7950   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3760   -2.2925    0.3916 O   0  5  0  0  0  0  0  0  0  0  0  0
-    6.6531   -3.6518    0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2559    1.4822    0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4190   -0.5665   -0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7827    0.3581    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1430   -2.4980    0.2825 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.5801    1.1664    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2545    2.7225    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2740   -1.7014   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7084   -0.1142   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4116    0.4221   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5426    3.7805   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7370    1.9245    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9386   -0.6976   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0797    0.0711   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8986   -1.1542    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1194   -2.6516   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9007   -2.4356    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1895   -0.5347   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9830    1.3591    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0235    5.1052    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5841   -0.7214   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0494   -0.5052   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9009   -1.5936   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5722    0.7863   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2753   -1.3906    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9466    0.9895   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7980   -0.0989    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1521    2.5097    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4820    3.1039    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3554    3.9601   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2921    3.4031   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6814    2.9284    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0091   -1.6976   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0802   -3.1009   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7289   -2.1364   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4228   -3.4644   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8897   -2.8335    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0182   -1.7687    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2750   -3.2770    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2007   -0.8865   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2660    0.2019    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8115   -0.0073   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8846    1.9380    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2618    5.5449    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9473    4.9676    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2405    1.1743    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5859    6.8387   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4775   -2.5939    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9534    1.6594   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3547    1.9943   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8634    0.0972    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  CHG  2   5  -1  10   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11987888
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-78
-62
-59
-83
-45
-96
-20
-93
-53
-46
-54
-100
-31
-27
-42
-79
-72
-74
-91
-40
-81
-101
-56
-34
-103
-70
-77
-39
-64
-69
-30
-80
-38
-52
-104
-33
-65
-63
-12
-97
-21
-84
-61
-19
-48
-36
-94
-10
-24
-98
-29
-75
-86
-11
-26
-87
-66
-88
-82
-58
-22
-55
-41
-47
-50
-85
-44
-102
-51
-73
-32
-76
-68
-28
-57
-67
-37
-23
-89
-71
-60
-43
-99
-95
-25
-17
-14
-49
-6
-16
-90
-18
-8
-92
-35
-15
-3
-9
-13
-5
-2
-1
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.23
-10 0.91
-11 -0.15
-12 0.26
-13 0.06
-14 0.23
-15 0.25
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.57
-20 0.66
-24 -0.15
-25 0.28
-26 0.54
-27 0.09
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.13
-31 -0.15
-32 -0.15
-37 0.15
-38 0.15
-4 -0.57
-48 0.15
-5 -0.52
-51 0.37
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.52
-7 0.05
-8 -0.57
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 9 donor
-4 13 21 22 23 hydrophobe
-5 7 8 11 14 15 rings
-6 11 14 17 18 19 24 rings
-6 27 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00B6EBB000000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.0311
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.086
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411136930952966601
-11445158 3 18341610481749751677
-12166972 35 18040721359681855948
-12516196 113 18412826893082549004
-12522641 126 18118123812385443685
-13248334 5 18122905592866315336
-13673619 4 18187364346448759909
-13782708 43 17968089863465716571
-14068700 675 18202847669033002105
-14347332 77 18265893554590878228
-14394314 77 18337956662781544529
-15183329 4 11602537619660498791
-15439362 3 18049721016373436892
-15927050 60 17622445369375971772
-17492 89 18123751959585401518
-17686467 74 18342729703572960744
-19315092 285 17460014220478408946
-19611394 137 18262528094984468651
-19841028 212 17822567196911018578
-20691028 202 8934700194422635570
-21049683 271 18335707203541042900
-21130935 74 18199185084649117210
-21267235 1 18342742914148382382
-21583282 1 17899141791068940013
-21792934 111 18201428164771505641
-21792961 116 18335411319117144759
-22149856 69 17346333556534240954
-22311459 1 18341333374833894815
-23522609 53 18054541168492240057
-23559900 14 18336542841515940217
-24771750 20 17901392508714870636
-25019877 29 17060337422743890748
-3178227 256 18341904034490950187
-3383291 50 18408884044433941563
-439807 62 18411138030432523739
-44880568 143 16877939417036619812
-5219985 9 18343864415787330200
-6057620 51 18334020476369555582
-999808 66 18260555554450719379
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-603.41
-23.81
-4.98
-0.88
-6.15
-8.35
--0.08
--28.97
--1.6
--4.9
--0.14
-1.09
--0.18
--0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1292.373
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1240545.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1240545.sdf
deleted file mode 100644
index 1120d0e0bfd330c79ed1a03e2f2b70bdb54ddc59..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1240545.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24905166
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.6693    0.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4381    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7318   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0909   -3.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2628   -2.7278    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3583   -1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8280    1.7177    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6630   -0.5068   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3311   -0.8826   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6277    0.3363   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8856    2.5842   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8851    2.5844    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8012    0.5243   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0590   -2.2466   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4930    0.6155   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4924    0.6164    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5668    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8757    0.7987   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8751    0.7995    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3453   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0454    1.0852    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7841   -0.1903    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7148    1.0724    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0449    3.2853   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8119    3.1678   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8531    1.9628   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8115    3.1680    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0445    3.2856    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8522    1.9632    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9689    0.5450   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9680    0.5467    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4028    0.8665   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4017    0.8680    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1476   -3.3434   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0517   -2.0982    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4162   -3.7274    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3421    1.6812    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3424    1.6812   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 22  3  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905166
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-9
-8
-7
-10
-5
-4
-2
-12
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-21 0.34
-22 0.36
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.62
-5 -0.9
-6 -0.56
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 8 cation
-3 3 4 20 cation
-3 7 11 12 hydrophobe
-5 1 2 8 9 10 rings
-6 13 15 16 17 18 19 rings
-6 3 4 8 9 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05CE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8212
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340210670499005337
-10319926 262 18270947038860291328
-10411042 1 17834114530467163143
-105312 117 18187918418451852533
-10595046 47 18191028005329446580
-10835480 77 18272644663465672336
-1100329 8 16975914454699512688
-11315181 36 18188488090377140500
-11405975 8 18413389852290991704
-11545043 162 18272367598860685800
-11796584 16 18341896260737099518
-12107183 9 18264205808331539944
-12236239 1 17749105642487562332
-12293681 4 17917999347456394664
-12403259 226 18055911249862635667
-12500047 106 18411976962220777324
-12643181 29 18340206277195711470
-12788726 201 18120672476275210455
-13140716 1 18193844730691721659
-13167823 11 18334574685616227466
-13583140 156 17845925347165115256
-13862211 1 18195529427340332655
-14420673 8 18337393717635228218
-14508225 48 18123174969446563557
-14790565 3 17693385438302913616
-15042514 8 18192716872137912739
-16752209 62 18336814407718249203
-16945 1 18338516469140541159
-17844677 252 18340211903159640544
-19141452 34 18334858290849140404
-20510252 161 18271246148545340537
-21065198 57 18342454893968852568
-21065201 7 18338506538922867792
-21279426 13 18270686359941303550
-23402539 116 18342734109444748964
-23557571 272 18201163242598883204
-23559900 14 18272938185672037236
-23598291 2 17677337241783354340
-25147074 1 18338220571595312795
-2748010 2 18265344915331473663
-312423 11 17823147893784571268
-350125 39 18410293575938904011
-4214541 1 18410856577289365024
-5104073 3 18412542137494837936
-5265222 85 18198354038694437342
-559249 180 18336261263381035938
-573450 72 18335134323944089856
-59755656 215 18411417302318124903
-59755656 520 18341892949085283653
-7226269 152 17917151598469300528
-77492 1 17604142735225892580
-7970288 3 17833550476311865250
-81228 2 18266182927748604897
-9709674 26 18271815643939438630
-9862522 239 17895746301778422733
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-10.87
-3.08
-1.03
-14.44
-1.7
-0
--2.22
-0
--4.71
-0
-0.02
--0.59
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-920.678
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1240553.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1240553.sdf
deleted file mode 100644
index e860e68f81ceb0380d0c8d1c692fe2347fc975c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1240553.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905189
-  -OEChem-10052115153D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    4.2597    0.6968   -1.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5178    0.5694    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0605    0.7327    0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8085    1.2136    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2150   -1.3780   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6563   -3.2515   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7092   -2.9716   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2322    1.6881    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2328    1.4324    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0639    1.6491   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5597    1.1018    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4987    1.8658   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1134   -0.6224    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8009   -1.0604    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0460    0.1168    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3877    0.2344    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5886   -2.4292   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8856   -2.6828   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1440    0.4112   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0191    0.1706    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5318    0.5242   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4069    0.2835    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1632    0.4603    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5379    0.7516   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0848    0.4936    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7813    2.6809    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3454    2.3525    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9203    0.6425    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9807    0.6903   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7451    2.4258   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4177    1.3940    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6307    0.0250    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2262    1.5005   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6869    2.9324   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7179   -3.3693   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6008    0.4530   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4427    0.0323    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5236   -2.3842    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8188   -3.9725   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8287    0.2244    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2733    0.8923   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8636    1.6142   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0212   -0.1917   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1689    0.5989    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9067   -0.4839    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7494    1.3213    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905189
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-8
-14
-5
-11
-1
-6
-13
-9
-12
-2
-4
-7
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.08
-22 -0.15
-23 0.08
-24 0.28
-25 0.28
-3 0.31
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-40 0.15
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E500000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.1837
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17763454420087683743
-105312 117 18337383860378803045
-10906281 52 17632582686343334856
-11049842 53 18336282162729088470
-11796584 16 18343588430707583110
-12236239 1 17894345596915457944
-12403259 118 17531246119701673005
-12616971 3 17458061582100461020
-12788726 201 17826525640739690315
-13052359 8 18409728491423640427
-13140716 1 18340766061214793513
-13726171 33 18050034325948114100
-15021287 119 17168136837045006204
-15131766 46 16082795843791998567
-16752209 62 18338514261000135659
-173720 79 18187362121439370439
-17980427 23 18042398192513691284
-204376 136 18410291368451989657
-20554085 129 17915434169642967387
-20600515 1 18272937137036275256
-21033648 29 17345736616963422696
-21236236 1 18342448288261542051
-21285901 2 16988284171087521592
-22122407 14 16805615728780864013
-22149856 69 18266197050123710401
-22182313 1 17631747061452714142
-22224240 67 18342461427093995769
-23366157 5 17756433664681406451
-23402539 116 18272076223762928296
-23557571 272 18059857328338356304
-23559900 14 18130238094778172604
-25147074 1 17822573923145249068
-4340502 62 18342457002153937195
-5104073 3 18263072370614908936
-5385378 56 18268716004854603859
-57527295 17 16987457312203559846
-59755656 520 18272643528871067303
-633830 44 17775284928873279305
-9862522 239 18114732751416919805
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.84
-12.22
-2.6
-1.75
-2.91
-2.94
-1.04
--7.74
--1.69
--3.41
-0.34
-2.98
--0.82
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.828
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1240554.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1240554.sdf
deleted file mode 100644
index 15bec54d430b83030432833c4e0be67a87dca9c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1240554.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-24905296
-  -OEChem-10052115143D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    3.9441    0.1278   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2687    0.2013    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2955    0.7892    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0145    1.2015    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5799   -1.2632    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1381   -3.2296    0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2434   -3.0812    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4075    1.8132    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3856    1.7500    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2795    1.6808   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7497    1.4287    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6844    2.0356   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4323   -0.5670    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1476   -1.0798    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3204    0.0587    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1198    0.0963    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0201   -2.4646    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3315   -2.5904    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8489    0.0948   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7846    0.1333    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2429    0.1304   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1785    0.1686    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9077    0.1673    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8609    0.8692    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1891    0.0891   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1980    1.4399    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8953    2.7843    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4258    2.7354    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0989    1.0246    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2690    0.6661   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9375    2.3525   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5698    1.8401    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8898    0.3437    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4543    1.6364   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8043    3.1242   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2057   -3.2324    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2802    0.0643   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2304    0.1278    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0937   -2.5376    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2911   -4.0912    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6549    0.1665    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2441    1.7063    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0062    0.1522    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9064    0.0931   -4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5662    0.9826   -3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6113   -0.8376   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8590    0.6456    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0716    2.1490    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6865    1.9518    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905296
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-24
-29
-15
-12
-1
-28
-8
-31
-6
-26
-20
-5
-30
-19
-7
-32
-10
-17
-14
-21
-23
-27
-13
-11
-4
-2
-9
-18
-25
-22
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.08
-22 -0.15
-23 0.08
-24 0.28
-25 0.28
-3 0.31
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.71
-40 0.4
-41 0.15
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C065000000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.9937
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17761769964079203587
-105312 117 18335133151571155077
-10835480 77 18202275932014485944
-10906281 52 17846506941313541224
-11049842 53 18189917360909420158
-11331351 85 17531520981119506956
-11796584 16 18341619188102276678
-12236239 1 17748824129130355304
-12403259 118 17240485763068014333
-12616971 3 17022905666088923132
-12788726 201 17752502107195189155
-13140716 1 18338799017864721257
-14950920 106 15430044257467354661
-15021287 119 16805318903220908044
-15131766 46 15215299852653446695
-16752209 62 18336547222029452851
-173720 79 18040716948665779951
-17980427 23 17967811713052078444
-20554085 129 18057298657416759273
-20600515 1 18341901796211992012
-20645477 70 16271649971208406716
-21236236 1 18340480153847280515
-21424621 283 18129667387718832089
-21859007 373 17606668124720318300
-22122407 14 16443641094927284461
-22149856 69 18191888738625084721
-22182313 1 17846232080190587030
-22224240 67 18411986828662879753
-23557571 272 18200879586126660256
-23559900 14 18200049369270038862
-25147074 1 17603872264308699100
-3472631 163 18410291436982114404
-5104073 3 18408319969499100234
-57527295 17 16773792563542177995
-7226269 152 18272647939475790401
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-13.93
-2.67
-1.74
-9.37
-2.43
-1.6
--10.26
--2.22
--4.05
--0.36
-2.6
--0.44
-0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1084.366
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1240565.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1240565.sdf
deleted file mode 100644
index a59fd29a0a52d1bc7bd5d37d876364366a0dc336..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1240565.sdf
+++ /dev/null
@@ -1,239 +0,0 @@
-24905210
-  -OEChem-10052115153D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    2.5053    1.7205    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1756    1.8976   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7030   -0.1881   -0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6211    0.1470   -1.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1320   -0.0699    0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0710   -2.2618    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7102   -2.5405   -0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7001    0.6494   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7150   -0.3232   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7115    0.4307   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8823    0.4105    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8878    0.0830    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5132    0.2956    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3500    0.0230   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8381   -1.7086   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3053    0.3494   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0162   -0.1007    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3706    2.8716    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1185   -0.2655    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1263   -1.4201    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0967    0.3508    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7071    0.4500   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2402    3.4785   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0831    3.4383    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4116    2.5522    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0263   -0.1124    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3022   -0.2739   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1605   -0.4303    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0983   -1.8960    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2208   -2.1574   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8445   -3.5427   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 11  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905210
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.05
-11 0.11
-13 -0.15
-14 0.11
-15 0.41
-16 0.16
-17 -0.15
-18 0.26
-19 -0.3
-2 -0.71
-20 0.47
-21 0.15
-22 0.15
-26 0.15
-27 0.27
-28 0.15
-29 0.15
-3 0.03
-30 0.4
-31 0.4
-4 -0.57
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 7 cation
-1 7 donor
-3 1 5 11 cation
-3 3 4 14 cation
-3 5 6 20 cation
-5 1 2 8 9 11 rings
-5 3 12 14 17 19 rings
-6 4 10 12 13 14 16 rings
-6 5 6 9 11 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05FA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.1334
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.214
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18410011039835959952
-11796584 16 16588860162395845786
-12107183 9 17767135202727400673
-12236239 1 17632295678920666841
-12390115 104 17691132947627702040
-12553582 1 18270113509840228006
-12670546 56 17917426515041336905
-13140716 1 18266733770263052482
-13533116 47 18342459266308577755
-13583140 156 18200032988370357385
-13631057 29 17625250193431459423
-13862211 1 18338795603555709090
-14251717 144 18411699876547759842
-14252887 29 18040439914395311049
-14289901 80 18413106182469701345
-14386348 63 17748830700419924515
-15219456 202 18113894974769146597
-15342168 16 18119814865490304388
-15375462 189 17989202633622200955
-15961568 22 16153996871090981052
-16945 1 18411131433969236548
-1813 80 17986968349371087750
-18186145 218 18343018930200729788
-18785283 64 18188773971890213060
-19141452 34 18113627807051374115
-200 152 18343014476562074309
-204376 136 18193275423706900816
-20600515 1 16081929385848981413
-20645477 70 18335414677412064223
-21065201 7 16588017996554966913
-21267235 1 18341057315826645038
-22112679 90 17131540713158223629
-2255824 54 18342740736795142092
-23557571 272 17095236995467110213
-23559900 14 16805318860303032546
-26918003 58 18408887326204588971
-2748010 2 17980184306924827980
-31174 14 18335139782599622660
-3286 77 18261396615492387294
-33824 294 18408040727915600986
-458136 41 18336551641656074788
-474 4 17985539198539724160
-5104073 3 18408891741541882561
-6049 1 17967527939524358205
-633830 44 18059306455632764684
-7495541 125 17821732736694291666
-77492 1 17704067412899480789
-8272917 22 18342465815822389573
-9709674 26 18114470071206696371
-9981440 41 15690374783968342368
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.72
-9.22
-2.12
-1.11
-5.56
-0.12
-0.16
--0.7
--1.67
--3.66
--0.09
-1.36
-0.06
-0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-860.229
-
-> <PUBCHEM_SHAPE_VOLUME>
-191.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1240566.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1240566.sdf
deleted file mode 100644
index da0520a0eafa88859c319ad7f10b8ac683756c28..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1240566.sdf
+++ /dev/null
@@ -1,244 +0,0 @@
-24905209
-  -OEChem-10052115153D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -2.5078    1.7194   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1811    1.8979    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8974   -0.0798   -1.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1305   -0.0726   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0714   -2.2632   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7157   -2.5395    0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7063    0.6503    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7054    0.4326    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7188   -0.3234    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8837    0.4090   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8803    0.0864   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4526    0.0086    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5115    0.2974   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2487    0.3590    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6199    0.1472    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8413   -1.7087    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8471   -0.2086    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3715    2.8695   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0897   -0.2589   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1245   -1.4227   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1008    0.3518   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6151    0.4643    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0303    0.0918    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7800   -0.0706   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5935   -0.3173    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2618    3.4788    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0644    3.4342   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4100    2.5491   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0035   -0.4057   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0943   -1.8996   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2131   -2.1553    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8495   -3.5417    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905209
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-11 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.41
-17 -0.15
-18 0.26
-19 -0.3
-2 -0.71
-20 0.47
-21 0.15
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.4
-32 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.23
-8 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 6 cation
-1 6 donor
-3 1 4 10 cation
-3 4 5 20 cation
-5 1 2 7 9 10 rings
-5 3 11 12 17 19 rings
-6 4 5 9 10 16 20 rings
-6 8 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.2129
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.193
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18409731767977538254
-11543360 7 18336838567173033428
-11582403 64 16117039922727818872
-11796584 16 18198908007586899366
-12186901 62 18411700963285132157
-12236239 1 17603584118899637280
-12390115 104 18128263277363981265
-12500047 106 18340482266622971932
-12553582 1 18263075664754571483
-12714826 92 18272373091648993083
-13140716 1 18266179625066479993
-13862211 1 18338513157905840031
-14386348 63 17775569753771129590
-15042514 8 18337396071124267251
-15653759 3 18060136552815396744
-15961568 22 18191015914881295108
-16752209 62 18335972125887055763
-16945 1 18410003347918765529
-17804303 29 18342174509618059235
-17870717 6 18271257057345567118
-18186145 218 17988922236661403593
-19049666 15 17846220986258042336
-19141452 34 17631735001633186743
-19862831 5 17458622354252223166
-200 152 16660358186313398620
-20510252 161 18343579651134826441
-20645476 183 17530962522937128579
-20645477 70 16630527306860947764
-20871999 31 18410859858433376196
-21033648 29 17274808143625461280
-21065201 7 18412821365876390186
-21634736 98 18042689592442248620
-22094290 60 18410294722209608968
-2297311 6 18341622532984306359
-23175994 123 17203895162440141664
-23366157 5 17680987388375479659
-23402539 116 18410568483393433837
-23557571 272 18343016718604107672
-23559900 14 18343017813757158952
-23598291 2 17531798035735787832
-34797466 226 18058464239239164556
-4214541 1 18410856534255328620
-474 4 16951699188857153716
-559249 180 18263077717822908738
-573450 72 18261103046283384224
-59755656 215 18413102854091950479
-59755656 520 17844815785440889545
-602551 16 18412541029129465826
-6049 1 17988919011257177848
-67856867 119 18115870887939277068
-77492 1 17603579716632096536
-9709674 26 18127686243457902410
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-381.7
-9.32
-2.11
-1.14
-5.33
-0.11
-0.2
--0.73
--1.77
--3.66
--0.08
-1.43
-0.07
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-870.37
-
-> <PUBCHEM_SHAPE_VOLUME>
-197
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241241.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241241.sdf
deleted file mode 100644
index 52a917b2760002c0d98e919863e31f3902cf0a95..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241241.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-135750268
-  -OEChem-10052115153D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.6027    0.4291   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9656    0.9929    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6857    1.4096    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2425   -1.0642   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7924   -3.0258   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5892   -2.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0314    1.9668   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0971   -0.3639    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8100   -0.8723    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0131    0.2691    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0067    2.8334    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9954    2.8362   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4536    0.3118    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6771   -2.2570   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1497    0.3366   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1520    0.3263    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9888   -2.3907   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5439    0.3758   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5462    0.3654    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2421    0.3901   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9788    1.4144   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8693    3.5078    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0412    2.2110    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0996    3.4457    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0884    3.4492   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0212    2.2157   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8582    3.5101   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6200    0.3250   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6244    0.3065    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8607   -3.0359   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0744    0.3947   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0848    0.3763    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4377   -2.3228    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6408   -3.8792   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9172    0.4419   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135750268
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 -0.15
-19 -0.15
-2 0.31
-20 0.08
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 17 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 18 19 20 rings
-6 4 5 8 9 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0817627C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.0171
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270379678138812056
-10411042 1 17906172111335359083
-11315181 36 18187642557582699536
-11582403 64 16839043050969933336
-11725454 13 16841023297202344056
-12173636 292 18409725179497375292
-12236239 1 17676483986526866798
-12500047 106 18411976941025437724
-12553582 1 18121223348554372127
-12788726 201 18192728944694142127
-13140716 1 18122631819049848387
-13878862 14 16968579591431589777
-14178342 30 18408595959907717434
-14508225 48 18195515120555609885
-15042514 8 18265339597735284475
-16752209 62 18336534006188002395
-16945 1 18410855507800303811
-1741750 31 18341333284164496513
-18186145 218 18198913513143934244
-19049666 15 17988652860945084518
-20510252 161 18271245022878826097
-20645477 56 18411987944257234216
-21065201 7 18412262852935493338
-21524375 3 18188492367763640777
-22182313 1 18265630792454535983
-22907989 373 18261947552744341197
-2334 1 18338517422459763575
-23402539 116 18341325703795217199
-23419403 2 17129563894926491673
-23493267 7 18272368651038009024
-23557571 272 18272657882963383460
-23559900 14 18201162045267936774
-23598291 2 17677057935976007804
-23845131 108 18052837857914362777
-2748010 2 18193568770247245023
-283562 15 18411696629985143827
-3091708 16 9199718793405408459
-350125 39 18194411000396432107
-43471831 8 18335415764150365682
-458136 41 17979932514161489161
-5104073 3 18410289203899243040
-559249 180 18335697192668101218
-573450 72 18261663836158360602
-59755656 520 18129951053128661745
-6049 1 17988359394435722544
-633830 44 17771347474301700309
-6992083 37 18040438797571965100
-7615 1 17967817201603811084
-77492 1 17676203606729867360
-81228 2 18338240491426356161
-84936 182 17695619654694854705
-90525 40 18260547826954759798
-9709674 26 18272378576860722806
-9862522 239 17895749574290307669
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-380.82
-7.75
-3.23
-1.08
-8.29
-1.17
-0
--3.32
-0
--4.85
-0.01
-0.37
--0.6
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-836.653
-
-> <PUBCHEM_SHAPE_VOLUME>
-205.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241270.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241270.sdf
deleted file mode 100644
index 41cf56921867056cd5c2e931e0adb5f6d48236d4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241270.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-24905285
-  -OEChem-10052115153D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    3.7043    0.1866    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0141   -2.0343   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3574   -2.1496    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0584   -0.4128    0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0450    1.8749    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6762    2.2800   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5554   -0.7455   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8518   -0.4460   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6836    0.0210   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7806   -0.8807    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6132   -0.2701    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4514   -0.3330   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5739    0.1317   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7678    1.4040   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9743    0.0187    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8124   -0.0440   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0296    0.4396   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0723    0.9593    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1470   -0.3575    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4672   -2.8862   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8715   -0.4667   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2642    0.0408   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2556    1.4040   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6262   -0.3418   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3474    0.4981   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0632    1.4023    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2756    1.9546   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8589    3.2748   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1225    0.0718    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905285
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.54
-11 -0.15
-12 -0.15
-13 -0.14
-14 0.41
-15 0.08
-16 -0.15
-17 0.14
-18 0.47
-19 0.15
-2 0.3
-20 0.27
-21 0.15
-22 0.15
-26 0.15
-27 0.4
-28 0.4
-29 0.45
-3 -0.71
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.2
-8 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 donor
-1 6 donor
-3 3 4 10 cation
-3 4 5 18 cation
-3 5 6 14 cation
-5 2 3 7 9 10 rings
-6 4 5 9 10 14 18 rings
-6 8 11 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-72
-
-> <PUBCHEM_CONFORMER_ID>
-017C064500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.2387
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.055
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18338238158948475693
-10646746 165 18413670206001279664
-11132069 177 18412825772528770365
-11471102 20 16128659656774051362
-12236239 1 17675926508103376270
-12500047 106 18343582953996455262
-13140716 1 18194129740394783971
-13538477 17 18040998470343896338
-13581323 91 18334009488709166578
-13764800 53 18339089206918105497
-14739800 52 18264478667857815992
-15219456 202 17704352169304954526
-15375358 24 17989483026261923536
-15669948 3 18335982051234898759
-15775835 57 18113622257135787332
-16945 1 18410015450999585495
-17846911 113 18411415081888260025
-18175812 5 17703791461319148174
-18186145 218 17703515402211905643
-19049666 15 17845101670705031982
-200 152 15719390659400869979
-20279233 1 17703795825011449030
-20510252 161 18270687467610212617
-20645477 56 18412831282528569549
-20645477 70 15141223439339688594
-20715895 44 17317870370857753357
-21486144 27 16845285081570289634
-21639500 275 15482660321425852562
-23048698 100 17095242518789582548
-23175994 123 16988293031493581896
-23402539 116 18413385444984262943
-23419403 2 17544713131307409837
-23557571 272 18201446907929436454
-23559900 14 18271251526023756270
-2748010 2 18121792629842988743
-350125 39 17833277423954730797
-474 4 16879644897548771732
-7097593 13 17824805768499023914
-7364860 26 18054228726273544503
-77492 1 17603586343771915382
-90316 7 18041551455994725381
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-339.66
-8.18
-1.69
-1.16
-2.83
-0.11
-0.15
-1.49
-0.4
--1.93
--0.03
-1.54
--0.01
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-758.054
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241271.sdf
deleted file mode 100644
index 124bc2ea4afb4e0aedb6d2000ad754eeabb42d2a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241271.sdf
+++ /dev/null
@@ -1,240 +0,0 @@
-24905290
-  -OEChem-10052115153D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-    3.8672   -0.0689   -2.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2180    1.7344   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8843    1.8942    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8677   -0.0352   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8299   -2.2414   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4685   -2.5510    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4222    0.6396    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4497   -0.3201    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6105    0.4289   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9961    0.4012    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5888   -1.7040    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7613    0.2784   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6035    0.2929    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7413   -0.0610    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1340    0.0474   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0717    2.8969   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9760    0.0616    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8774   -1.3857   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2091   -0.3082    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2892    0.3622   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0210    0.3855    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9152    3.4856    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7963    3.4765   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1179    2.5910   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4336   -0.0206    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8563   -1.8491   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4746   -1.2554    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7705    0.5045    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5323   -0.3674    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4682   -2.1798    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6144   -3.5516    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2787    0.0337   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905290
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.05
-11 0.41
-12 -0.15
-13 -0.15
-14 -0.14
-15 0.08
-16 0.26
-17 -0.15
-18 0.47
-19 0.14
-2 0.31
-20 0.15
-21 0.15
-25 0.15
-26 0.15
-3 -0.71
-30 0.4
-31 0.4
-32 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.23
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 9 cation
-3 4 5 18 cation
-5 2 3 7 8 9 rings
-6 10 12 13 14 15 17 rings
-6 4 5 8 9 11 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.4585
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18409445886417129634
-1100329 8 14091870874565421712
-11543360 7 15502930952097396163
-11582403 64 16332937809913044880
-11796584 16 18199189482600546230
-12236239 1 17676485042867288616
-12500047 106 18340197484526815624
-12553582 1 18264491857132208203
-13140716 1 18266743670136335017
-13538477 17 18113615733011847514
-13581323 91 18410003351733684994
-13862211 1 18338514257406911767
-14386348 63 17703793634736260062
-15042514 8 18337392763878136619
-15653759 3 18060700602259366352
-16752209 62 18335974320641639755
-16945 1 18410570695802640393
-17804303 29 18341893034599137633
-18186145 218 17917435267794243992
-19049666 15 17774447062062250336
-19141452 34 17631735001680659495
-19422 9 17822010895771633626
-19862831 5 17458059395729979258
-200 152 16588016914144054400
-20028762 73 17912932978924281071
-20279233 1 17846781814845870022
-20510252 161 18344144791421354921
-20645476 183 17531247309249241307
-20645477 70 16415200014702682452
-20871999 31 18340499914680696676
-20905425 154 18270684151653139935
-21065201 7 18341048536834000522
-22112679 90 18040154002633137036
-23175994 123 17132117948420700816
-23366157 5 17753331959222099275
-23402539 116 18340476829199533381
-23526113 38 17417242114045313176
-23557571 272 18272090509183149944
-23559900 14 18129101131035646654
-23598291 2 17676492726695721724
-2748010 2 18050556637294682409
-43471831 8 18335414621899925147
-465052 167 17898305033204219283
-474 4 17024320840950110828
-559249 180 18190172396030253658
-573450 72 18261384521302325432
-602551 16 18412822499874506282
-6049 1 17918276471583436504
-67856867 119 18043249240183504684
-77492 1 17676204663065131352
-81228 2 18411421743451199177
-90525 40 18186799141073011939
-9709674 26 18343868796917930822
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-360.24
-8.31
-2.19
-1.13
-5.14
-0.18
--0.14
--0.6
--0.42
--3.43
-0
-1.55
-0.05
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-800.222
-
-> <PUBCHEM_SHAPE_VOLUME>
-193.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241299.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241299.sdf
deleted file mode 100644
index 8f6102361a966205c30cca02c917791866ad1f1c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241299.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-24905331
-  -OEChem-10052115153D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    5.5865   -0.3489   -0.5133 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8278   -0.0444    2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2449    1.7287    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9116    1.8936   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8881   -0.0470    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8414   -2.2493    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4781   -2.5500   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4684   -0.3229   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4444    0.6407   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6324    0.4218    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9750    0.4077   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6021   -1.7073   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7372    0.2907    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1034    2.8881    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5867    0.2995   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1110    0.0654    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9605    0.0742   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8924   -1.3976    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7226   -0.0429   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2605    0.3745    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8344    3.4694    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9447    3.4767   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1487    2.5782    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0065    0.3879   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4200   -0.0077   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8697   -1.8647    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4574   -2.1753   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6201   -3.5512   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2296    0.0582    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905331
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 0.11
-11 0.05
-12 0.41
-13 -0.15
-14 0.26
-15 -0.15
-16 0.08
-17 -0.15
-18 0.47
-19 0.11
-2 -0.53
-20 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.4
-28 0.4
-29 0.45
-3 0.31
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 18 cation
-5 3 4 8 9 10 rings
-6 11 13 15 16 17 19 rings
-6 5 6 8 10 12 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.2204
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18409171012857906734
-11315181 36 18187368740369102140
-11582403 64 16908285830689917248
-12236239 1 17748829618051099732
-12403259 415 17917991668228500520
-12500047 106 18341329985951223676
-12507560 40 18131062758442741888
-12553582 1 18265054811275160147
-13140716 1 18267029543180668729
-13288520 33 18411425007721166174
-13538477 17 18113900510749798015
-13581323 91 18410007749716892454
-13583140 156 17916849254425423866
-13862211 1 18339081609738741263
-14386348 63 17775293767804788902
-15042514 8 18338242694940530643
-15219456 202 17561080311042900896
-15653759 3 18060420222673343880
-16752209 62 18408600366438661367
-16945 1 18410859867376569741
-17804303 29 18341896328633357707
-1813 80 16879063041428894242
-18186145 218 17846222102912798056
-19049666 15 17774169976478832204
-19141452 34 17703234035232298647
-19422 9 17894348860916334706
-200 152 16587740949599854676
-20028762 73 17841442728596593071
-20279233 1 17775573043636879310
-20510252 161 18272091595424650233
-20645476 183 17531250611978871595
-20645477 70 14779536869111268384
-21033648 29 17418080002241059736
-21065201 7 18412826854907930282
-21267235 1 18335149734023380483
-22112679 90 17967533458599576780
-2297311 6 18342187682288076300
-23175994 123 17060346214626561632
-232386 152 18335982085647144430
-23402539 116 18413105069772316205
-23557571 272 18273220776749914148
-23559900 14 18200317598651939382
-23598291 2 17676210135053861772
-2748010 2 18049737221990783253
-2838139 119 14979408244824272011
-34797466 226 18058467533584523772
-4214541 1 18410859832937898604
-43471831 8 18335417920434827891
-465052 167 17898590906222133747
-474 4 17024603424023141652
-559249 180 18262800645261516446
-573450 72 18261107448640751672
-602551 16 18412544323474909314
-6049 1 17917994996749124688
-7615 1 17822009821961614780
-77492 1 17676490544636102692
-81228 2 18340217357572615913
-90525 40 18186804647247465743
-9709674 26 18271255940875889102
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-366.18
-8.91
-2.18
-1.14
-7.06
-0.12
-0.18
--0.74
-0.16
--3.49
--0.01
-1.54
-0.06
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-799.417
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241300.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241300.sdf
deleted file mode 100644
index b50c3a3562bb020145a751ba4c17e562cd49c637..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241300.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-24905286
-  -OEChem-10052115153D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    4.6436    0.3133   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2955   -0.0644    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3334   -2.0319   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6817   -2.1233   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3520   -0.3581   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2914    1.9095    0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9096    2.2725    0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8483   -0.7524   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9637    0.0333   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5677   -0.4780   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0808   -0.8481   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2604   -0.4017    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2442   -0.2886   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0208    1.4165    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6298   -0.1363    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3064    0.0532   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6136   -0.0229   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3388    1.0131    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2592    0.4942   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8021   -2.8926   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7343   -0.5484    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7175   -0.3442   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0729    0.1136   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3230    1.4732    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0377    1.9306    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0731    3.2696    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6677   -0.2210    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3211    0.6916   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8576    1.3697   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2039   -0.4153   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905286
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 0.05
-11 0.54
-12 -0.15
-13 -0.15
-14 0.41
-15 0.08
-16 0.08
-17 -0.15
-18 0.47
-19 0.28
-2 -0.53
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-27 0.45
-3 0.3
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 7 donor
-3 4 5 11 cation
-3 5 6 18 cation
-3 6 7 14 cation
-5 3 4 8 9 11 rings
-6 10 12 13 15 16 17 rings
-6 5 6 9 11 14 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-72
-
-> <PUBCHEM_CONFORMER_ID>
-017C064600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.1388
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.129
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17704353247136043565
-10498660 4 18339360768878694981
-11132069 177 18342452626157301505
-11471102 20 15841552990048434042
-12186901 62 18343306959165411934
-12236239 1 17749108893703945879
-12390115 104 18058182626623098681
-12403259 415 17632576071523427618
-13134695 92 15841555163465384024
-13140716 1 18195252337582565219
-13538477 17 18186517726273439675
-13631057 29 16734968979447984922
-13897977 58 18334299772785211693
-14739800 52 18264474248273100104
-15219456 202 17489863851699953986
-15669948 3 18408879659413957423
-16945 1 18411418423662953687
-18186145 218 16845568716752188690
-200 152 16008748039397940195
-20510252 161 18271811164314876961
-20645477 56 18413114948286741405
-20645477 70 15358239533976512218
-2297311 6 18270413770497261870
-23048698 100 17312819360024681512
-23175994 123 16845583023367236840
-23402539 116 18413666924324551655
-23493267 7 18343023280986795802
-23557571 272 18202009849377254279
-23559900 14 18272375222522737686
-2748010 2 18123196702012729455
-350125 39 17834964070633889425
-474 4 17096378409086203708
-77492 1 17749105599469382491
-7808743 9 18268156352909363336
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-354.37
-9.06
-1.65
-1.25
-3.87
-0.16
-0.41
-1.84
--1.1
--2.05
--0.06
-1.87
--0.05
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-186.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241301.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241301.sdf
deleted file mode 100644
index a550d7334c6ea61885b4662cf509cbdde29af072..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241301.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-24905291
-  -OEChem-10052115153D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    4.8231   -0.2058    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4666    0.0565   -2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5196    1.7168    0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1855    1.8949    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1475   -0.0748    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0762   -2.2661   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7055   -2.5432   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7205   -0.3264    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7046    0.6471    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8943    0.4064    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7199    0.4283    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8402   -1.7119    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4175    0.3471   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4008    0.2967    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3916    2.8673    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7962    0.1346   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7794    0.0839    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4771    0.0030    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1379   -1.4250   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4429   -0.3295    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8882    0.4486   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8703    0.3568    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1920    3.4337    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1750    3.4747   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4357    2.5472    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2416   -0.0094    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1121   -1.9017   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2279   -2.1593    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8374   -3.5455   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8347    0.1697   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5119   -0.4907    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0741   -1.2055    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3518    0.5929    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905291
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 0.11
-11 0.05
-12 0.41
-13 -0.15
-14 -0.15
-15 0.26
-16 0.08
-17 -0.15
-18 0.08
-19 0.47
-2 -0.53
-20 0.28
-21 0.15
-22 0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.4
-3 0.31
-30 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 19 cation
-5 3 4 8 9 10 rings
-6 11 13 14 16 17 18 rings
-6 5 6 8 10 12 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.3426
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270662196639451858
-1100329 8 14020375131022054274
-11315181 36 18187641414847066480
-11582403 64 16405561643706918025
-11796584 16 18198912405612318126
-12236239 1 17748825215440641384
-12500047 106 18340760442969918768
-12553582 1 18265341788289573787
-13140716 1 18267308823455393489
-13583140 156 17916283018874716954
-13760787 5 16153432719015759108
-13862211 1 18338796840548507795
-14386348 63 17632582660198490310
-15042514 8 18337955718184566971
-15375358 24 17704066270770469824
-16752209 62 18408597068093636603
-16945 1 18411138048224140625
-17804303 29 18342175613472114155
-18186145 218 17845665741412867368
-19049666 15 17702956811581600972
-19422 9 17821732740672773850
-19862831 5 17458061603137441070
-200 152 16732978730304786772
-20279233 1 17847064389197032446
-20510252 161 18272653441719189105
-20600515 1 18342176618495448596
-20645477 70 16271649971224185604
-21065201 7 18341618075230337142
-22112679 90 18040156210183004260
-23175994 123 17060624403715940224
-23402539 116 18341038684041847701
-23557571 272 18273501169605888752
-23559900 14 18129671777486027694
-23598291 2 17676494934150714836
-2748010 2 18051404365160153553
-4214541 1 18410852136208830664
-43471831 8 18335981974284515051
-465052 167 17897742079034899995
-474 4 17025168581484264604
-5104073 3 18339924921443753728
-559249 180 18188482459353249410
-573450 72 18261387832616660976
-602551 16 18413106178095593194
-67856867 119 18115589408588464740
-7615 1 17894636980302761852
-77492 1 17748547039004166716
-9709674 26 18272094876721713582
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.95
-9.22
-2.13
-1.22
-6.42
-0.11
--0.39
--0.78
-1.16
--3.64
-0.08
-1.91
-0.06
--0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-830.469
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241390.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241390.sdf
deleted file mode 100644
index bd189d5dbc04e1bd3de8822508eda0e8ee707de1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241390.sdf
+++ /dev/null
@@ -1,240 +0,0 @@
-24905170
-  -OEChem-10052115153D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -1.7106    0.9427    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4497    1.4137    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8984   -1.1671   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3659   -3.0650   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0069   -2.8069    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8019    0.5604   -1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8169    1.8702   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7840   -0.4186   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4764   -0.8716    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2971    0.3041    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8156    2.7415   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8315    2.7359    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7345    0.4082    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2844   -2.2492    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4421    0.4572    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5882   -2.4816   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4549    0.4627   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8287    0.5578    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4555    0.6055   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7399    1.2780   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9352    3.3923   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7060    3.3783   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8136    2.1212   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9517    3.3867    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8408    2.1118    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7223    3.3727    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9274    0.4175    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4318   -3.1634   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9624    0.4281   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8313   -2.2246    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1016   -3.8136    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4010    0.5972    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5352    0.6838   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905170
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 0.31
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 0.47
-17 0.16
-18 -0.15
-19 0.16
-2 -0.71
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.15
-33 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 8 cation
-3 3 4 16 cation
-3 7 11 12 hydrophobe
-5 1 2 8 9 10 rings
-6 3 4 8 9 14 16 rings
-6 6 13 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.2742
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198600282038822472
-11582403 64 16911102848463286064
-11725454 13 16913363474450459280
-12173636 292 18409725170928721628
-12236239 1 17676480705324762024
-12500047 106 18411694366589911756
-12553582 1 18048883192818049138
-12788726 201 18193004930655136755
-13140716 1 18050572034483634491
-13380535 21 18267874895211819603
-13878862 14 17112694788055182233
-14178342 30 18409156719512090458
-14614273 12 18334570222865658349
-15042514 8 18265055923629803771
-16752209 62 18336532915181867691
-16945 1 18338799025921580691
-1741750 31 18341612568618234976
-18186145 218 18198911314157699340
-19049666 15 17988651774439612978
-20510252 161 18271245035637153448
-21501502 16 18338794498962922643
-21524375 3 18260828138132606801
-22182313 1 18265346027474841303
-22907989 373 18261948660714002309
-23184049 29 18194679508560940488
-2334 1 18338516331374553071
-23402539 116 18270390724246317447
-23419403 2 16176447996407328494
-23526113 38 17632571643797280472
-23557571 272 18200038472985974584
-23558518 356 18261390014260282491
-23559900 14 18201162058231823476
-23598291 2 17676490575186151340
-2748010 2 18265625273215793207
-283562 15 18339639057269039107
-3091708 16 9199156942852851643
-350125 39 18266467503328057019
-43471831 8 18335697252149089306
-458136 41 18051709745503191545
-559249 180 18335416817266315282
-6049 1 17916588773048727536
-633830 44 17844248428028290836
-6992083 37 18040433295824399356
-7364860 26 17837204874898702290
-7615 1 17895471539925181740
-77492 1 17676482891362999320
-81228 2 18266181810587655017
-84936 182 17695617464177176705
-90525 40 18260550038994695142
-9862522 239 17896308134602549109
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-361.13
-6.61
-3.35
-1.08
-5.51
-1.57
-0
--3.47
--0.03
--4.09
--0.01
-0.42
--0.65
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-792.541
-
-> <PUBCHEM_SHAPE_VOLUME>
-192.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241391.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241391.sdf
deleted file mode 100644
index ef8571c540561a707912b908a6715f65b7b6314d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241391.sdf
+++ /dev/null
@@ -1,236 +0,0 @@
-24905171
-  -OEChem-10052115153D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -1.7108    0.9419    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4502    1.4138    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8971   -1.1688   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3633   -3.0657   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0094   -2.8058    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8128    0.5615   -1.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8132    0.5595    1.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8178    1.8686    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7832   -0.4195   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4753   -0.8716   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2974    0.3047    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8251    2.7372   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8249    2.7369    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2824   -2.2490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7348    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5861   -2.4831   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4676    0.4638   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4680    0.4620    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4128    0.6039   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7404    1.2757    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9453    3.3885   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7161    3.3734   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8284    2.1151   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9452    3.3883    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8281    2.1147    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7160    3.3730    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4292   -3.1655   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9900    0.4291   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9906    0.4256    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8335   -2.2231    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1047   -3.8126    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4931    0.6822   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905171
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 0.31
-11 0.23
-14 0.41
-15 0.05
-16 0.47
-17 0.16
-18 0.16
-19 0.47
-2 -0.71
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.62
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 9 cation
-3 3 4 16 cation
-3 6 7 19 cation
-3 8 12 13 hydrophobe
-5 1 2 9 10 11 rings
-6 3 4 9 10 14 16 rings
-6 6 7 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.0105
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.1
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198319902289308760
-11582403 64 16911103947974907312
-11725454 13 16913363474445184512
-12173636 292 18409726274724773724
-12236239 1 17676763279802557416
-12500047 106 18411695466101539564
-12553582 1 18048884292329683370
-12788726 201 18193004930655136747
-13140716 1 18050572034483634483
-13380535 21 18267593420250933187
-13878862 14 17112413313083746313
-14178342 30 18409157818997344458
-14614273 12 18334570222870933117
-15042514 8 18265057023141431547
-16752209 62 18336534010414352411
-16945 1 18338516451464877767
-1741750 31 18341613668135143977
-18186145 218 18198912409353260852
-19049666 15 17988651774429063458
-20510252 161 18271245035631885168
-21501502 16 18338514123503114491
-21524375 3 18260829241944496081
-22182313 1 18265064552508680151
-22907989 373 18261668285270018453
-2334 1 18338517430891455607
-23402539 116 18270110348791790567
-23419403 2 16248505586086998638
-23526113 38 17632571639486495400
-23557571 272 18200039572487065924
-23558518 356 18261391113777185011
-23559900 14 18201162058237098268
-23598291 2 17676490575175575844
-2748010 2 18265626372732689247
-283562 15 18339640156780660379
-3071541 12 17691971462281083053
-3091708 16 9199438422113986547
-350125 39 18266187132173778683
-43471831 8 18335697252138539786
-458136 41 18051710845025368817
-559249 180 18335417916783217762
-6049 1 17916589872560355288
-633830 44 17844249523218571092
-6992083 37 18040433295808575116
-7364860 26 17837205974405055306
-7615 1 17895472639431541276
-77492 1 17676201416381013892
-81228 2 18266182910109832289
-84936 182 17695617464193000953
-90525 40 18260551138474661446
-9862522 239 17896309234166917885
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-356.14
-6.47
-3.38
-1.05
-5.48
-1.66
-0
--3.58
-0
--3.94
-0
-0.34
--0.65
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-781.718
-
-> <PUBCHEM_SHAPE_VOLUME>
-187.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241439.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241439.sdf
deleted file mode 100644
index b591f4f6067eb08cc292e92a97c1f34cd9f46ca0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241439.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-24905158
-  -OEChem-10052115153D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    2.0042   -1.2965    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2899    1.5826   -0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7834    1.1932    0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4518    1.3548    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4195   -0.5749   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3669   -2.7744   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0054   -3.0799   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6447    2.3518    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1664   -0.1099   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0012   -0.8554   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0188    0.1037    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3570    3.2808   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5476    3.1105    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4671   -0.1658    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1304   -2.2364   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4587    0.6837   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4196   -1.9223   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6838    0.0330    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3536   -1.1676    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0177    0.4890   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6761    1.9935   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3501    3.7090   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0735    4.1087   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4350    2.7391   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5481    3.5324    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7618    2.4471    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2680    3.9349    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3248    1.6521   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3945   -2.3862   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9277   -1.9988    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9304   -2.7108   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1461   -4.0780   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8335   -0.1889    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905158
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-4
-11
-5
-10
-3
-12
-2
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.28
-11 0.29
-14 0.14
-15 0.41
-16 -0.15
-17 0.47
-18 -0.09
-19 -0.01
-2 -0.57
-20 0.6
-28 0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.4
-32 0.4
-33 0.06
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 17 cation
-3 8 12 13 hydrophobe
-5 1 14 16 18 19 rings
-5 3 4 9 10 11 rings
-6 5 6 9 10 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.2822
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.1
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198878415551757594
-10411042 1 17907015428116455975
-10616163 171 18411700997829935062
-10967382 1 17690838965183264979
-11582403 64 16519606224477939805
-12107183 9 17903348222446818978
-12173636 292 18411692162907659876
-12390115 104 18129399115213028777
-12553582 1 18195517319141521635
-12788726 201 18410566314609315043
-12954195 1 18270976699629792468
-13140716 1 18267871764634510675
-14178342 30 18264469764036365066
-14508225 48 18196358428709991741
-14790565 3 18340493249213862657
-15042514 8 18338520862555105083
-15342168 16 17980768130066847873
-16752209 62 18340470206307533403
-16945 1 18412818084495261923
-17134986 127 17904478506723856221
-1741750 31 18341611460885898840
-18785283 64 17619078230921567179
-204376 136 18195247702891268737
-20510252 161 18343865511046007041
-20739085 24 16756359535884481250
-21029758 27 18191590959192745483
-21049683 271 17684653512587616335
-21267235 1 18265059217684960366
-21524375 3 18119246169160219657
-22907989 373 18336811036047681093
-2297311 6 18199199540891272390
-2334 1 18195804064427849539
-23366157 5 17972039141439514698
-23402539 116 18342170120103753055
-23557571 272 18202293515373160148
-23558518 356 18334303028254786746
-23559900 14 18057604257990201030
-23598291 2 17968648325178463322
-266924 87 18340196411101782503
-2748010 2 17979364053859862095
-283562 15 18411697699431929067
-3071541 12 17476924550056791601
-3091708 16 9202810645914638441
-350125 39 18411140238278251273
-352729 6 18125714582912342699
-4214541 1 18411136914289542404
-474 4 17692527819634278801
-5048184 11 18338238137642190920
-5104073 3 18409164377628657960
-559249 180 18265609893428899898
-6327066 14 18116708517445462285
-633830 44 17626951880579932989
-68521 5 18339359772540773095
-7364860 26 17332521784087851579
-81228 2 18409732902059368633
-9709674 26 18342461430772154558
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.95
-7.97
-3.66
-0.84
-10.74
-0.44
-0.08
-2.93
--0.8
--4.31
--0.17
--0.22
-0.52
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-823.185
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241473.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241473.sdf
deleted file mode 100644
index acc57797337f07a786c59f2504963d2528bc736f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241473.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-9891182
-  -OEChem-10052115153D
-
- 52 54  0     0  0  0  0  0  0999 V2000
-    5.7421    0.9545    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6029   -1.9243   -1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1344   -1.4897   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9669   -2.3166   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8177    3.5444    0.2115 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -4.8258    1.3492    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2903    2.5260   -0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7044    0.0362    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6928    1.2787   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7444    3.6879   -0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2133    2.4445    0.1766 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -3.1880   -2.3753   -2.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2626    1.5102   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9547    0.2787   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5382    1.7307    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5019    0.7240    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9184   -0.7282   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1921   -0.5055   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3264   -1.2291    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0444    1.2777    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1185    2.4961   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8188   -2.4027    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7978    2.4390    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4483   -1.2951    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4328   -3.6420    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0893    3.6222    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0623   -2.5344    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5546   -3.7078    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7376   -2.3680   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6615   -1.9521    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7194    1.5001   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0654   -2.9296   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9892    0.0831   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7854    2.6866    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6666    3.4628   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5376    0.0110   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0600   -0.3964    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8093   -4.5639    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5703    4.5952    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3799   -2.5859    3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2539   -4.6727    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8663   -3.0221    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9559   -1.8159    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6062   -1.4464    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6564    1.6115    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8910    0.8294   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4046    2.4854   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0979   -2.6095   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9172   -3.8389   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7544   -3.1521    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7803   -2.3457   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1854   -2.4087   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 21  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 51  1  0  0  0  0
- 12 52  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 40  1  0  0  0  0
- 28 41  1  0  0  0  0
- 30 42  1  0  0  0  0
- 30 43  1  0  0  0  0
- 30 44  1  0  0  0  0
- 31 45  1  0  0  0  0
- 31 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 32 48  1  0  0  0  0
- 32 49  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  CHG  2   5  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9891182
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-73
-82
-44
-34
-67
-61
-85
-76
-81
-17
-90
-36
-86
-93
-18
-64
-58
-9
-63
-22
-75
-12
-92
-46
-71
-78
-79
-25
-19
-51
-35
-84
-21
-59
-69
-54
-28
-56
-62
-50
-30
-49
-20
-68
-41
-37
-48
-80
-3
-60
-47
-72
-6
-70
-15
-66
-83
-8
-77
-7
-57
-27
-42
-23
-11
-24
-52
-33
-39
-53
-88
-55
-2
-43
-45
-13
-65
-26
-32
-74
-91
-89
-31
-38
-40
-14
-4
-87
-10
-5
-29
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.36
-10 -0.62
-11 0.91
-12 -0.8
-13 0.1
-14 -0.15
-15 -0.15
-16 0.08
-17 0.08
-18 0.08
-19 0.1
-2 -0.36
-20 0.41
-21 0.72
-22 0.09
-23 0.13
-24 -0.15
-25 -0.15
-26 0.16
-27 -0.15
-28 -0.15
-29 0.54
-3 -0.36
-30 0.28
-31 0.28
-32 0.28
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-5 -0.52
-51 0.37
-52 0.37
-6 -0.52
-7 -0.6
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 7 donor
-1 8 donor
-4 7 9 10 21 cation
-6 13 14 15 16 17 18 rings
-6 19 22 24 25 27 28 rings
-6 9 10 20 21 23 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-39
-
-> <PUBCHEM_CONFORMER_ID>
-0096ED6E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-159.3743
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.139
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11227688 84 17257943017965671958
-11297010 23 17181638590452667469
-11578080 2 17203036517310974009
-12156800 1 17054374719715899311
-12422481 6 17983332372087861067
-12553582 1 18121243101066281263
-12788726 201 18337662109703186083
-13402501 40 18411704262052182560
-13911987 19 16748195172712941693
-140371 6 17902232544219651561
-14659021 117 18336536222259460016
-14725015 67 18192428795332056515
-14790565 3 17979359651302736161
-14866123 147 18409731751393274731
-15351339 4 18115286965407251027
-15361156 5 18337687347157636972
-15927050 60 18267018354753990973
-17980427 23 17895483626132062188
-19315092 285 16555649671392720003
-19591789 44 18264497196119325177
-19930381 70 17402052691794649299
-20642791 13 18411418431799305229
-20764821 26 18335148591509137418
-21133410 171 17474052978132088962
-21133410 52 16686540067397153350
-23536364 44 18264185042349234983
-23559900 14 17902505226934038369
-3380486 145 18341349850001466521
-38695281 34 18051415068229880265
-4073 2 18408044027110127200
-4403749 210 18199737206963494584
-508706 21 18338244855097824086
-5171179 24 17914887866978218488
-5309563 4 17833560367536391971
-6036956 94 17973731568701399772
-613672 6 18120925376692212770
-9709674 26 18337958990432155536
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-593.44
-12.07
-5.44
-1.34
-14.15
-0.84
--0.02
-0.29
--0.67
--6.02
-0.7
--0.82
--1.51
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1280.432
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241481.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241481.sdf
deleted file mode 100644
index c5d06b2bdf433a0af1e087682baa99bb0562e126..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241481.sdf
+++ /dev/null
@@ -1,351 +0,0 @@
-24905150
-  -OEChem-10052115153D
-
- 55 57  0     0  0  0  0  0  0999 V2000
-   -5.5584    0.0921   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6234   -0.3934   -2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1522    0.4870    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1720    1.1136    0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8839    1.4304   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5322   -0.8054    0.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3550    0.0414   -0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1845   -2.8226    0.8873 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8161   -2.8374    0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1839    2.1394   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1118   -0.7890    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3646   -0.2021    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2434    0.2677   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8182    0.2083   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9599    3.2421    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2679    2.7276   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6788    0.2592    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0434   -2.1503    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2733   -0.0667   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0211    0.4263    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9503    0.0943   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1110   -0.1238   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6303    1.6677    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9424    0.0704   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6011   -0.7965    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4054    0.3692    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3415   -2.1184    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3206    0.2329    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8469   -1.7641   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1487    1.6668    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0265    3.7862    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7811    3.9663    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9082    2.8214    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3464    3.2520   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4366    1.9388   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0954    3.4413   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9206   -0.2374   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3891    0.6414    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9075    1.7985    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3909    2.4091    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6029    1.9346    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9559   -0.9223   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9772    0.7965   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8506    0.1835    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3569   -1.7806    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8663   -0.5872    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5646   -0.8810    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9868    0.5489    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6918   -0.1591   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2356   -2.6871    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9500   -2.3637    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8113   -3.8273    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2922   -1.8129   -4.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5367   -2.2258   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8994   -2.3122   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 27  2  0  0  0  0
-  9 18  1  0  0  0  0
-  9 51  1  0  0  0  0
-  9 52  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 29 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905150
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-17
-19
-22
-24
-21
-46
-42
-9
-40
-34
-29
-45
-20
-30
-35
-50
-27
-14
-10
-8
-38
-48
-44
-11
-3
-39
-18
-47
-23
-49
-37
-4
-15
-43
-31
-7
-13
-28
-33
-25
-32
-6
-26
-36
-16
-2
-12
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.43
-10 0.26
-12 0.11
-13 0.23
-14 0.05
-17 0.28
-18 0.41
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.12
-22 0.08
-26 -0.15
-27 0.47
-28 0.78
-29 0.28
-3 -0.57
-37 0.15
-38 0.15
-4 0.31
-48 0.15
-49 0.37
-5 -0.71
-50 0.15
-51 0.4
-52 0.4
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 7 donor
-1 9 cation
-1 9 donor
-3 10 15 16 hydrophobe
-3 4 6 12 cation
-3 6 8 27 cation
-4 17 23 24 25 hydrophobe
-5 4 5 11 12 13 rings
-6 14 19 20 21 22 26 rings
-6 6 8 11 12 18 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05BE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.8191
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.249
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18131359635461962483
-10165383 225 18115031913702334964
-10411042 1 18047187446353586282
-10554248 39 17987793004530125541
-10670039 82 16271383927606390897
-10906281 52 17489044686411344033
-11719270 70 17274823498687432375
-11963148 33 14707211032838408025
-12236239 1 18130785668163169717
-12342043 65 17386846106622029594
-12516196 113 17458347459661522621
-12596602 18 18411704292380581315
-12616971 3 18272077297710305574
-12730499 353 18259706718308962744
-12788726 201 17560810913255894544
-13533116 47 18408042892573798064
-13617811 41 16558755615315342553
-13673619 4 17677898933548968134
-13726171 33 17058370529670525008
-13782708 43 17240476962315813731
-13785724 45 17768257808004716214
-13862211 1 14418131855390493209
-13955234 65 18335412462068861138
-14347424 109 18408882906340499377
-14461889 52 17968663846662439193
-15131766 46 18194678404844796228
-15183329 4 17704076205209596129
-15238133 3 17131826569185984738
-15392192 104 17750250251657022937
-15419008 91 17023171765615841621
-15475509 35 16443610308922544496
-173720 79 17489867107633317511
-17844677 252 18261114019656300237
-19319366 153 18343860026541925778
-1979834 28 17821730580758366436
-20505436 4 18201719617637428238
-21049683 271 18041283154916672390
-21130935 74 18260272945428264363
-21267235 1 18338235943531269442
-21344244 78 18200300027930422976
-21781055 127 16128392445352316250
-21792964 463 18190767317114578068
-22122407 14 18272101486803171689
-22956985 138 13625182636118314480
-23081809 10 18202279208857923081
-23522609 53 18129965437169783225
-23557571 272 16371002949768929094
-23569943 247 17024583379262858043
-25147074 1 17988065798797318255
-27425 322 18126293175865196212
-3178227 256 18260824879101807538
-3633792 109 18114174191573922963
-3663271 9 18411425016564165809
-397830 11 17749961075957015977
-4073 2 17968666024580441523
-4340502 62 18334298686121647115
-5104073 3 17845354691470971074
-5912855 24 18127964406999595174
-59755656 215 16443345334804236539
-621550 34 17749102288381783502
-7399639 24 17530953688125688086
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.31
-18.54
-2.64
-1.88
-25.59
-0.14
-1.62
-5.42
--6.7
--6.26
--0.41
-1.45
--0.68
--2.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1179.286
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241482.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241482.sdf
deleted file mode 100644
index 740e1b1d281950f78e0501fea8811ed254b017f6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241482.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-24905308
-  -OEChem-10052115143D
-
- 45 49  0     0  0  0  0  0  0999 V2000
-    6.0431   -1.2551    0.3669 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5916    0.5867    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1917   -2.0200   -1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1457    0.9984    1.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0595    0.2234    1.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8034    3.0301   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0584    4.0182   -1.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5565   -1.2198   -0.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2399    3.0501   -1.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4165    2.0175   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3927    0.6308    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9163    2.0856    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8883    0.8494    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3735   -0.0107    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2215    0.3042    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8997    3.0318   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3566   -1.1064   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2608   -2.0082   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5659   -0.6047   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1676    0.6856    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2226    3.9569   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8562   -1.1322   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4579    0.1582    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2419   -0.1959   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7696   -2.7221    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6826   -2.1747   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8022   -0.7507    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7002   -3.6024    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6132   -3.0550   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1221   -3.7689   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8206    1.5411    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1759   -0.0532    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8310   -0.9020   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9153    1.3935    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8689    4.7618   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1947    0.4549    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2495    0.0970   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8896    2.3287   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5498    3.8058   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2096   -2.6123    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0511   -1.6241   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3179   -4.1584    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1614   -3.1832   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7115   -4.4529   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4165   -2.1733   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 16  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 27  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 41  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 42  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 43  1  0  0  0  0
- 30 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905308
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-99
-56
-97
-77
-75
-46
-85
-62
-34
-84
-98
-70
-93
-61
-100
-12
-86
-45
-19
-20
-58
-33
-6
-96
-30
-9
-72
-76
-90
-79
-68
-50
-101
-5
-60
-92
-57
-69
-87
-21
-52
-3
-8
-67
-29
-59
-55
-89
-94
-63
-14
-7
-23
-51
-71
-95
-88
-2
-78
-24
-44
-13
-73
-66
-28
-53
-91
-4
-64
-36
-18
-43
-27
-65
-83
-74
-16
-54
-35
-10
-25
-42
-32
-37
-47
-82
-41
-11
-26
-17
-31
-38
-48
-49
-15
-40
-80
-39
-81
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-11 0.44
-12 0.11
-13 0.23
-14 -0.04
-15 0.05
-16 0.41
-17 0.17
-18 0.05
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.47
-22 0.08
-23 -0.15
-24 0.33
-25 -0.15
-26 -0.15
-27 0.19
-28 -0.15
-29 -0.15
-3 -0.53
-30 -0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 0.31
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.57
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 donor
-1 5 acceptor
-1 9 cation
-1 9 donor
-3 4 6 12 cation
-3 6 7 21 cation
-5 2 8 14 17 24 rings
-5 4 5 10 12 13 rings
-6 15 19 20 22 23 27 rings
-6 18 25 26 28 29 30 rings
-6 6 7 10 12 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.3985
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.102
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 17272289326211903206
-11578080 2 15720532021411784524
-12422481 6 18056225538790616427
-12553582 1 18263381281372940824
-12788726 201 18262230032875059642
-13004483 165 18263063514239116288
-13402501 40 18131073693144920198
-14117953 113 18338798918689804229
-14415361 349 18059578061433753158
-14840074 17 18410016519897692930
-15274700 242 17896862310601942554
-17093844 170 18341892974475227354
-1813 80 18334573559818097568
-20905425 154 17981331084256701135
-21285901 2 18273218564672880734
-22113638 7 18340482386840222231
-23559900 14 17917140723648608264
-3027735 51 18268140955804093033
-3298306 158 17618782453793658774
-340366 18 18263077872393810463
-4280585 95 18335416907117327888
-463206 1 18118692251560334772
-5080951 261 17680953394305066736
-513202 73 18117839893941541434
-6138700 20 18341610395729221603
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-568.49
-8.76
-5.05
-1.47
-4.44
-1.57
--0.04
--3.56
-1.07
--0.95
--2.38
-0.3
--0.05
--0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1285.8
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241483.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241483.sdf
deleted file mode 100644
index b08153801d85acea78ac66acc629e554217e13c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241483.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-24905175
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    5.1565    0.2199   -0.9947 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1348    0.3397    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3047    1.0154   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0266    1.3911   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6201   -0.9981    0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2319   -3.0021    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1313   -2.9207   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3364    2.0212    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4683   -0.3351    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2059   -0.8832   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3625    0.2305   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1147    2.9489    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4550    2.8245   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0654    0.2277   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1082   -2.2696   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9195    0.2854    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5937    0.1670   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4014   -2.3303    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3016    0.2823    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9756    0.1639   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8297    0.2215   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5277    0.4001    2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2885    1.4997    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1946    3.5342    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0381    2.3740    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9490    3.6504    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5479    3.4050   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2964    3.5235   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6220    2.1605   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4576    0.3309    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9416    0.1211   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2809   -2.9470    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3872    0.1167   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9853   -2.4016   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1576   -3.9304   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3372    0.4402    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9464   -0.5032    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9375    1.3144    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905175
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-9
-5
-3
-8
-6
-7
-4
-10
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.36
-20 -0.15
-21 0.19
-22 0.28
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.4729
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270100389163136000
-11582403 64 17340925011724289868
-11725454 13 17486457504690279000
-12236239 1 17603868944219896846
-12403259 415 17917715712247763872
-12500047 106 18411983529373290862
-12553582 1 18191872446838392099
-12788726 201 18115312309750619883
-13140716 1 18122356932711205787
-13583140 156 17917135157429182970
-14178342 30 18409163290300512642
-14294032 229 18262238799500163485
-15042514 8 18193008216923102219
-15842332 3 17675927624879230420
-16752209 62 18408320016659168175
-16945 1 18337962280772749751
-173720 79 17968084280208678917
-18186145 218 17917437488286976792
-19049666 15 17917160402872331062
-20510252 161 18342746255622473721
-20645477 70 14779532509650800040
-21033648 29 17561356297309955096
-21065201 7 18411705391660242902
-212916 134 18267292158307603665
-22112679 90 17822286903276263892
-22149856 69 17903088733999637481
-23402539 116 18341050817620137543
-23419403 2 17200774869453633913
-23526113 38 17273427071216392110
-23557571 272 18272941526260184429
-23559900 14 18271816657994461958
-23598291 2 17530681005131622382
-2748010 2 18120673344196435359
-350125 39 18121234090794749291
-469060 322 18336847346270959257
-495365 180 17631156507870919318
-5265222 85 18198359514846675614
-57527295 17 17202206205152830756
-602551 16 18411703222791403186
-6049 1 17846508070694325624
-7615 1 17749388204217768604
-77492 1 17603587460610949598
-81228 2 18338529650257827747
-84936 182 17623852323210448129
-9862522 239 17823126831476098021
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-414.7
-8.3
-3.02
-1.68
-5.36
-0.91
--0.65
--2.89
--0.87
--5.34
--0.24
-2.4
--0.72
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-907.03
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241484.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241484.sdf
deleted file mode 100644
index 3bbbb40a177d56b14162fcf914f189b88c8eda84..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241484.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-24905295
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.7353    0.3201   -0.5022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1238    0.3416    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1689    1.0101    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8845    1.4033   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4783   -1.0232    0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0648   -3.0106    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3149   -2.8974   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2158    2.0031    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3233   -0.3440    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0475   -0.8758   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2066    0.2505   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2479    2.8477   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0931    2.8927    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2317    0.2668   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9385   -2.2623   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0024    0.2965    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8531    0.2535   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2478   -2.3539    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3946    0.3125    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2452    0.2697   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0160    0.2991   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1708    1.4682    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3351    3.4426   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0988    3.5370   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3442    2.2109   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1744    3.4895    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0785    2.2881    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9409    3.5829    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5186    0.3066    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2666    0.2300   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1290   -2.9830    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7145    0.2590   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1710   -2.3664   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3491   -3.9080   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5188    0.3465    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905295
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 -0.15
-21 0.18
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.6255
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270099298315393352
-10411042 1 17906175405701882207
-10646746 165 18343019986920836032
-11315181 36 18187365476283634428
-11582403 64 17197652049655543608
-11725454 13 17128415841161812720
-12107183 9 18045775690217496242
-12236239 1 17676487285009041710
-12403259 415 17917713522025446080
-12500047 106 18412261714531653172
-12553582 1 18120942964573233635
-12788726 201 18191320470367662755
-13140716 1 18122634013867807411
-13583140 156 17917419935320010398
-13878862 14 16967736261755034969
-14178342 30 18409445860588796826
-14508225 48 18195236939924297349
-15042514 8 18265341796842955475
-16752209 62 18336540603226159495
-16945 1 18410578426654277807
-1741750 31 18341050705549963361
-18186145 218 17988933227688409632
-19049666 15 17916878932238073462
-200 152 16443336624415237870
-20510252 161 18343305906972446529
-20645477 56 18411989035294952421
-21033648 29 17418084430489485448
-21065201 7 18412265047553063626
-22149856 69 17830754063015698905
-22182313 1 18265348218071712095
-2334 1 18337957766841210383
-23402539 116 18340766048002584215
-23419403 2 17201055244871328521
-23493267 7 18272090474633098352
-23557571 272 18273221910626457692
-23559900 14 18200319814992253190
-23598291 2 17676779768055510924
-2748010 2 18193290589589584711
-283562 15 18411419544581067171
-3091708 16 9127942670138966083
-350125 39 18194132819749321211
-4214541 1 18410578392373641340
-469060 322 18336847354776426393
-5104073 3 18410011018814668528
-5265222 85 18198639894643584030
-559249 180 18335420115685166942
-573450 72 18260542334171421826
-59755656 520 18129670673426607833
-602551 16 18411982503182230906
-6049 1 17988927829057040992
-633830 44 17771348573918842653
-7615 1 17894911875363201140
-77492 1 17676205805663426252
-81228 2 18338525256442967515
-84936 182 17623565350665127041
-9709674 26 18272100391712948934
-9862522 239 17823409405853692613
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-403.27
-8.77
-3.09
-1.24
-9.36
-0.92
--0.15
--3.12
--0.21
--5.38
--0.05
-1
--0.61
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-876.045
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241485.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241485.sdf
deleted file mode 100644
index 1b646b74a627c13d2e5872181c6a18b7daa0c5d1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241485.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-24905251
-  -OEChem-10052115143D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    4.0492    0.4266   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3949    0.9702   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1332    1.4139    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6257   -1.1127   -0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1551   -3.0419    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2029   -2.8346    0.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1651    0.5758    0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4678    1.9207   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5022   -0.3885   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2178   -0.8691    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4213    0.2891    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0060    0.3624    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2872    2.7480   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6172    2.8293    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0626   -2.2498    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8550    0.3589   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5382    0.4367    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2365    0.4297   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9197    0.5073    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7688    0.5039    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3518   -2.4328   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4953   -0.8429   -2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3976    1.3486   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3920    3.3778   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1503    3.4025   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1887    2.0972   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7347    3.4623    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7546    2.2367    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4869    3.4855    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4483    0.3018   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8900    0.4398    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3215    0.5643    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2051   -3.0961   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0348   -2.2704    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2712   -3.8427    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5425    0.6327    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7868    0.5903    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1592   -0.6775   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6447   -1.4472   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0519   -1.3746   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905251
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-5
-6
-3
-7
-9
-4
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.15
-2 0.31
-20 0.1
-21 0.47
-22 0.28
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.4
-37 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-3 2 4 9 cation
-3 4 5 21 cation
-3 8 13 14 hydrophobe
-5 2 3 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 4 5 9 10 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C062300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.4585
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.175
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18195265320862986485
-10319926 262 18197754740269370552
-105312 117 18189607259653681437
-11582403 64 16550239859092864992
-11796584 16 18341900628792933214
-12173636 292 18336819789217449333
-12236239 1 17531235197488452250
-12500047 106 18339348708821102272
-12553582 1 18118966030003078355
-12714826 92 18339652246854824115
-12788726 201 18190750927618362707
-13140716 1 18121498227041195027
-13544592 145 18201446813978174164
-14022347 108 17972876144787121635
-14251757 17 17917714586903087450
-14386348 63 17774165729083490346
-15042514 8 18192148407425377979
-15842332 3 17603856810884434394
-16752209 62 18335410305415185195
-16945 1 18337664321737898323
-18186145 218 18202005386985575832
-19049666 15 17988928859759345714
-20510252 161 18270395109265346057
-20642791 178 17400936193106617384
-20645477 70 16702307828200398500
-20693207 138 17916322669838668412
-20871999 31 18339092569962004876
-21033650 10 18188506709086768408
-21065201 7 18411981373426470978
-22112679 90 17822284708532261756
-22182313 1 17917993906006441462
-22907989 373 18338516460255188757
-22943178 12 17988641926000520992
-23366157 5 17752477656020154443
-23402539 116 18268134522022497479
-23526113 38 17489297573368444280
-23557571 272 18343018939012457392
-23559900 14 18201160958519768076
-23598291 2 17458339732682638412
-2748010 2 18265616473149556983
-283562 15 18338789117954359491
-312425 83 18116461222614130244
-350125 39 18266180531146622459
-3729539 64 17691992365739831038
-458136 41 18051140185874650569
-474 4 16662901507628834756
-57527295 17 17416967231516328436
-59755656 215 18342739598803154959
-59755656 520 17844827892837464241
-6049 1 17988364878876785840
-633830 44 17916860201796596505
-7615 1 17458892821280683616
-77492 1 17530955912902877504
-81228 2 18265612263896763537
-9709674 26 18202002165981539494
-9862522 239 17823123532904336845
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.99
-8.84
-3.04
-1.49
-6.44
-1.24
-0.28
--2.91
-1.79
--5.02
-0.09
-1.87
--0.5
-0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-909.287
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241486.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241486.sdf
deleted file mode 100644
index 209aa875cefa26124d3efe809308eddf2d853a7c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241486.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-24905198
-  -OEChem-10052115143D
-
- 50 52  0     1  0  0  0  0  0999 V2000
-   -2.6972   -0.5370   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8313    1.5582    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4009   -0.9587    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1348   -1.4134    0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1930   -0.6262   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6149    1.1356    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1078    3.0531    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7331    2.8256    0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4946   -1.9005    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4026   -0.2943    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1907    0.8713    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4917    0.4015    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0299   -0.3795    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5333   -2.7651   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4468   -2.7728    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0205   -0.6764    1.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.8133   -0.5445   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6847   -0.4171   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7669   -0.4243    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0165    2.2513    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0763   -0.4998   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1586   -0.5067    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1781    0.7293    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3711   -1.2772    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3219    2.4540    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0689    0.7135   -3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4245   -1.3202    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5909   -1.3440    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6471   -3.4042   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4160   -3.4133   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5759   -2.1403   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5573   -3.4123    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4275   -2.1536    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3278   -3.4212    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1177   -0.3831   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2709   -0.3960    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6465   -0.5929   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6725   -0.5419    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7928    0.7032    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2213    1.1948    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8766   -0.7080   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0331   -1.3136    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2486   -2.3012    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1736    3.1249    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0982    2.2541    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6515    3.8335    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9296    2.4368    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5917    0.5159   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1788    1.3135   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7410    1.2656   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 47  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 45  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 20  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905198
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-37
-9
-53
-54
-10
-36
-42
-57
-56
-12
-52
-8
-48
-35
-21
-51
-32
-33
-40
-49
-26
-15
-34
-5
-28
-16
-23
-38
-7
-50
-20
-18
-46
-3
-19
-29
-30
-47
-31
-11
-17
-39
-41
-44
-6
-4
-22
-13
-45
-55
-14
-2
-25
-24
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.36
-10 0.23
-12 0.11
-13 0.05
-16 0.37
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.68
-20 0.41
-21 0.08
-22 -0.15
-23 0.28
-25 0.47
-26 0.28
-3 0.31
-35 0.15
-36 0.15
-37 0.4
-38 0.15
-4 -0.71
-44 0.15
-45 0.4
-46 0.4
-47 0.4
-5 -0.87
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 8 cation
-1 8 donor
-3 3 6 12 cation
-3 6 7 25 cation
-3 9 14 15 hydrophobe
-5 3 4 10 11 12 rings
-6 13 17 18 19 21 22 rings
-6 6 7 11 12 20 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.1532
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.328
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17752210749925907780
-10411042 1 18266744572354306154
-10595046 47 18270965781812525955
-11135926 11 18340477972331117372
-11370993 144 18260833704779240827
-11545043 162 17168414970152097086
-11552529 35 18053380191555673359
-11796584 16 14979690926634525692
-12107183 9 18197506117059539811
-12236239 1 17703793660447866144
-12403259 118 17988927730731449889
-12403259 415 17748821899741778287
-12422481 6 17845378747740739557
-12553582 1 18268707221836991398
-12616971 3 18060131029266226454
-12730499 353 18189059844770724386
-12788726 201 17203343194707449753
-13140716 1 18122336055196835992
-13533116 47 18408610270306413131
-13583140 156 17985558981416961443
-13617811 41 15791450444115374639
-13631057 29 10810502250293053273
-13782708 43 17603585197005644147
-13785724 45 17911814470075490222
-14114211 80 17612050552050777436
-14341114 176 18409740568850207697
-14739800 52 17203319070314154128
-15081414 286 18335136522973315500
-15131766 46 18125717035756238061
-15806764 133 17967245386505451821
-15842332 3 17702650206703886255
-173720 79 17060339613530690591
-17818456 19 17417257515571255096
-17844677 252 18411710867864682987
-17980427 23 16844708924729641592
-1813 80 18057900052203169678
-20511986 3 17560513005950827144
-20645477 70 18410292510845140706
-20739085 24 18412272718053534948
-20832881 197 18115311059725200362
-21033648 29 17677037023506190053
-21065201 7 16226314928851104926
-21344244 78 18130498670006230050
-21792961 116 17969217829558251510
-22182313 1 17676472965171306909
-23557571 272 17022896869869372084
-23559900 14 17458638842563419114
-2838139 119 18268990887574167945
-4073 2 18042976552045081395
-4144715 1 18337969930373092667
-46194498 28 17603592958480474830
-5104073 3 18410582790446442603
-5281201 14 18040148513764718070
-8272917 22 18341901813681257934
-8863177 126 18113627806160311515
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.44
-13.15
-2.84
-1.74
-10.76
-0.95
-1.42
--3.03
--3.61
--5.33
--0.37
-2.4
--0.16
-0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1058.401
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241487.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241487.sdf
deleted file mode 100644
index 2abda5134acf815271fe89b38fa4ef1fcd75f627..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241487.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-24905281
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    4.3109    1.1179   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9543    0.1128   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8178    0.8279    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6862   -2.1917   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8026   -3.7407   -0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4638   -3.0099    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5544    1.4240    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2844    0.8304   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4435    1.7932   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5488    1.6795    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6347    3.1788   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3014    2.8992    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7493   -1.2344   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3793   -1.4144    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1377   -0.1077    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5213    0.2839    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0884   -2.7242    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1158   -3.4159   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2637    0.5156   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1181    0.4307    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6029    0.8945   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4572    0.8093    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1997    1.0413    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0367    0.0361   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3429    1.5174   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6000    1.7697   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6166    1.9957    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1299    1.1271    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2360    3.8317   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6604    3.6567   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2315    3.7472    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3613    2.6590    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8016   -4.2534   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7996    0.4011   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5532    0.2531    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1510   -2.2737    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7611   -3.9763    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9103    0.9198    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9800    1.5288    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0981    1.5942   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7326    0.9675   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905281
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-15
-7
-16
-8
-5
-14
-4
-1
-10
-12
-13
-9
-11
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.53
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 0.31
-20 -0.15
-21 0.08
-22 -0.15
-23 0.1
-3 -0.71
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.45
-5 -0.62
-6 -0.9
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-3 2 4 13 cation
-3 4 5 18 cation
-5 2 3 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 4 5 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-43
-
-> <PUBCHEM_CONFORMER_ID>
-017C064100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.5348
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340222799201565689
-10411042 1 17618218850636696787
-105312 117 18411421695869130700
-11582403 64 16554475216806373418
-11725454 13 16985988459263743848
-11796584 16 18342464729971435822
-11833330 49 18049436251714560195
-12107183 9 18263630789683352608
-12173636 292 18410288146577684421
-12236239 1 17604979502788498586
-12390115 104 18271258152915785153
-12422481 6 17825928365944845688
-12500047 106 18413101784322813904
-12788726 201 17974296713440825678
-13134695 92 17184179545139641471
-13140716 1 18265614273883968507
-13878862 14 17472127381358867301
-13965767 371 18114453449488334996
-14178342 30 18337379552363016242
-14508225 48 17838039769829564183
-14713325 29 18336269049755966675
-15042514 8 18120658191283380883
-15230672 131 18336831889026987054
-15842332 3 17822845498406913328
-16752209 62 18265604562503924058
-16988056 13 16893688555342691117
-1741750 31 18411980247796860345
-18785283 64 17974576801490993083
-19784866 34 18270399374162979225
-20510252 161 18127127691635252155
-20739085 24 16831791544515539091
-21033650 10 18118143548498367244
-21065201 7 18270120240254161394
-21524375 3 18259980457722590601
-22149856 69 18120111498767826737
-2255824 54 17836644128833443423
-22907989 373 18192424393090298375
-23366157 5 17971752168994050251
-23557571 272 18129383872737994472
-23559900 14 18202008725066455044
-23598291 2 17749384931842734772
-2748010 2 18338244760735170143
-283562 15 18267014145407011867
-3091708 16 9484575872167787571
-350125 39 18338804412217031195
-3729539 64 17763492542021815934
-458136 41 18195256516227041329
-469060 322 18337121163331309689
-474 4 18124305013780542609
-495365 180 18050275978193271249
-5048184 11 18410012113314221833
-57527295 17 17418101970687327916
-59755656 520 17844832346311985049
-633830 44 17916024555937678285
-6443956 14 17404577779865286418
-77492 1 17604700218202813426
-7808743 9 18409169952164651344
-81228 2 18123469651094502019
-84936 182 17984694516000893857
-9862522 239 17968365763248070325
-9981440 41 18337104562887221281
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.57
-8.91
-4.11
-1.22
-4.79
-3.9
-0.09
--9.6
-0.12
--4.02
-0.21
-0.81
--0.75
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-968.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241490.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241490.sdf
deleted file mode 100644
index 3b6cbb81aab45cd8052bda1053bf4b062072c080..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241490.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-24905195
-  -OEChem-10052115153D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -5.0630    0.2340    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4044    1.0257   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1189    1.4016    0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7351   -0.9895   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3499   -2.9955   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0245   -2.9143    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4362    2.0326   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3094   -0.8747    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5750   -0.3260   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4570    0.2399    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9736    0.2369    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5019    2.8703    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2589    2.9276   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2176   -2.2625    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7760    0.2640   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1734    0.2615   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5426    0.2081    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7011    0.2321    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9296    0.2049    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5216   -2.3231   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2915    0.2822   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4105    0.2644   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3950    1.5106   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5860    3.4525    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3428    3.5708    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6371    2.2298    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3337    3.5121   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2202    2.3281   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0948    3.6293   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3354    0.2861   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9090    0.1868    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3782    0.1822    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4080   -2.9402   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2822    0.3069   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8848   -2.3949    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0463   -3.9251    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4717    0.2696   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905195
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.28
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-17 -0.15
-18 0.14
-19 -0.15
-2 0.31
-20 0.47
-21 -0.15
-22 -0.01
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 9 cation
-3 4 5 20 cation
-3 7 12 13 hydrophobe
-5 1 16 18 21 22 rings
-5 2 3 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 4 5 8 9 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05EB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.7896
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.202
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17895483505239786023
-11471102 20 18409731733765038254
-11725454 13 17677871591401948905
-12236239 1 17704070660042404035
-12403259 415 17894356570767830665
-12616971 3 18060422383252883889
-12730499 353 18336835289701361025
-12788726 201 16748178074257705802
-13009979 54 17344636932957186306
-13134695 92 18189619337259816870
-13140716 1 18338796836057952850
-13533116 47 18342460335723681881
-13631057 29 17769644631912551759
-13862211 1 18194964046456559766
-13911987 19 18120384399686788261
-13955234 65 18411697681898521898
-15375358 24 17749385992599735165
-15842332 3 17702962330910040977
-15961568 22 16733553839221408389
-16752209 62 16486969554105954309
-17134986 127 18118414062576315388
-17138139 8 17556550443670375351
-17818456 19 17270893736238932401
-1813 80 17914347775172789526
-18222031 100 18198903609329404422
-200 152 18200308823733131435
-204376 136 18265054806652924336
-20554085 129 17701802488388803072
-20645477 70 18335138678624274467
-21065201 7 16515691026579174595
-21120745 212 11014163740838718842
-2255824 54 18342179934146280542
-23557571 272 17168440323913556243
-23559900 14 16588310458058105106
-23598291 2 17917163696996449513
-2748010 2 18193574469748032930
-283562 15 17760655768242747834
-312423 11 18059024895057258385
-4340502 62 18341889757401966627
-469060 322 17758684729950390523
-474 4 18271239529837330416
-495365 180 18408316705012458336
-5104073 3 18409169922352445667
-5281201 14 18260546676125239973
-6034566 193 17756155831299295772
-633830 44 18057912232113027785
-7471813 234 18059287652497966904
-7615 1 17917437471249708177
-77492 1 17703793587443991251
-81228 2 17112696991414063504
-8272917 22 18412549777819436373
-84936 182 18202562903916449760
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-9.47
-2.99
-1.26
-8.77
-0.78
-0.16
--3
--1.58
--5.73
--0.22
-0.98
--0.56
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-948.47
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241491.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241491.sdf
deleted file mode 100644
index 6e19beda785f34bc508ed98d40ffa4fdfd8e51a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241491.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-24905196
-  -OEChem-10052115143D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-    5.2736    1.0050   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1933    0.1826    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0173    0.8242   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0622   -2.0693    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2787   -3.7324    0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0245   -3.1463   -0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4755    0.9819    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7520    1.8502   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5082    1.9488    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7765    3.2914   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2577    3.1700    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0705   -1.1737    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7160   -1.4394   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1216   -0.1691   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2772    0.1335   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3292   -2.7749    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0478    0.3428    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8472    0.2150   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5678   -3.3258    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4143    0.6385    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9441    0.7107   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2038    0.5076   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4962    0.9069    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5981    1.1218    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2740    0.2369    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7374    1.5902   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0207    1.7116   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4999    2.2399    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0052    1.5011    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4268    3.9281   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7648    3.7133   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0424    4.0657    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3390    2.9912    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6064    0.2795    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2385    0.0501   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3020   -4.1177    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6531    0.5723   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7540   -2.4555   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2622   -4.1286   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4750    0.9395    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6322    1.3563    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 12  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905196
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-16
-8
-15
-7
-12
-10
-4
-11
-9
-5
-13
-6
-14
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.28
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 0.31
-21 0.14
-22 -0.15
-23 -0.15
-24 -0.01
-3 -0.71
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.57
-40 0.15
-41 0.15
-5 -0.62
-6 -0.9
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 12 cation
-3 4 5 19 cation
-5 1 20 21 23 24 rings
-5 2 3 12 13 14 rings
-5 7 8 9 10 11 rings
-6 15 17 18 20 21 22 rings
-6 4 5 12 13 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05EC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.81
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.204
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270102626941499384
-10411042 1 17762055845270230211
-105312 117 18410011005212815557
-11049842 53 18190203242527617702
-11582403 64 17558799885224578780
-11725454 13 17774424032474197460
-12107183 9 18190729857247254930
-12173636 292 18410292506222755919
-12236239 1 17532082972688507078
-12390115 104 18342469118557593713
-12422481 6 17678725749033688488
-12500047 106 18412260653621963902
-12623949 98 12830078559202847408
-12788726 201 17973740351919737718
-12930653 34 18411699902259846694
-13140716 1 17905052795924156715
-13583140 156 17988637554040324686
-13878862 14 17398104955747136541
-13965767 371 18042400227542303212
-14178000 22 18409443661681598813
-14178342 30 18335704974441855822
-14294032 229 18409171004985072317
-14508225 48 17909536595905169719
-15042514 8 18120380010620445779
-15230672 131 18335987455501723670
-15842332 3 17605004787102611212
-16752209 62 18337101396995436291
-16988056 13 16677234276925020661
-1741750 31 18411420587835802017
-17913733 40 18197235658895658465
-17980427 26 17981313504849804303
-19784866 34 18269837506646817985
-20510252 161 18270967971823866835
-20554085 129 18127666297946466857
-21033648 29 18412543176160174008
-21033650 10 18189920745495928116
-21065201 7 18341057410405388582
-21279426 13 18200886076339358774
-212916 134 18411972542710128816
-21304303 282 18196344036359057031
-23557571 272 18201168744773613044
-23559900 14 18272100370749295670
-283562 15 18339073904324734763
-3091708 16 9197188800017785211
-469060 322 18336846268228808721
-474 4 18123744250002365737
-5265222 85 18196948880193467334
-57124632 79 18049154476095511113
-633830 44 17843406185299975197
-7808743 9 18336554892867605820
-84936 182 17983292621511427897
-9849439 229 18194964046177056585
-9862522 239 17895184459768165349
-9981440 41 18335983056832084209
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.13
-10.11
-4.02
-1.24
-7.99
-3.14
-0.15
--9.48
--1.45
--5.97
--0.36
-0.84
--0.65
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1045.799
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241492.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241492.sdf
deleted file mode 100644
index e16b8d69a56753dd8f86edd83d2d285bf8224188..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241492.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-24905165
-  -OEChem-10052115153D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-   -5.3220    0.2673    0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3918    1.0241    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1053    1.4014   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7223   -0.9928    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3345   -2.9973    0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0417   -2.9136   -0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1544    0.2816    1.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0669    0.2385   -0.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4252    2.0299    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5616   -0.3279    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2945   -0.8754   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4421    0.2403   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9916    0.2389   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2612    2.9224    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4787    2.8703   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2018   -2.2630    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7636    0.2646    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5565    0.2122   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1537    0.2617    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7337    0.2344   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9425    0.2088   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5077   -2.3261    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3846    1.5069    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3361    3.5077    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0986    3.6231    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2314    2.3209    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5619    3.4537   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6044    2.2317   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3205    3.5700   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3305    0.2845    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8960    0.1927   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3551    0.1881   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3945   -2.9443    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9022   -2.3932   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0641   -3.9245   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 10  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 20  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905165
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 0.24
-10 0.11
-12 0.23
-13 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.29
-2 0.31
-20 0.29
-21 -0.15
-22 0.47
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.41
-8 -0.41
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 2 4 10 cation
-3 4 5 22 cation
-3 9 14 15 hydrophobe
-5 1 7 8 19 20 rings
-5 2 3 10 11 12 rings
-6 13 17 18 19 20 21 rings
-6 4 5 10 11 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05CD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.3791
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.349
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263374749097540108
-1100329 8 18412259554364141586
-11582403 64 16306481502706055613
-12035758 1 18335123299190322426
-12236239 1 17703785895094383871
-12390115 104 17907304600096300820
-12553582 1 18197211447838365406
-12644460 14 18409166606410741776
-12895836 83 17608675026000381012
-13140716 1 18337945814005313178
-13533116 47 18412548700188762075
-13631057 29 17839733000662127535
-13955234 65 18410855460328771906
-14386348 63 17604155826713634683
-14739800 52 16844991516419046720
-14955137 171 18271815553977441486
-15342168 16 18263085581433378269
-15842332 3 17774706632790225943
-15961568 22 16371297730512307500
-16945 1 18410568453866804054
-1813 80 17914344476659024654
-18186145 218 18412825815330815532
-18785283 64 18260550043637750596
-19784866 34 18199181974311956136
-200 152 18270672066163132295
-204376 136 18264490757177325821
-20645477 70 18334568023620856527
-20739085 24 18335150764689203876
-21065201 7 16443345326150763915
-22079108 93 18127696139489781497
-22112679 90 17274809247289643949
-2255824 54 18341894069802599246
-23557571 272 17023183782464531829
-23559900 14 16443346433856986110
-2748010 2 18264492974097842838
-31174 14 18334577889092235054
-312423 11 18201451228888303161
-3286 77 18189057507823257455
-4340502 62 18340491174712211187
-458136 41 18336271236020524428
-474 4 18271799189735137160
-495365 180 18409441496838837585
-5104073 3 18409732876606141539
-6034566 193 17755024438134510956
-6049 1 17895471414970093325
-621550 34 18113899377290012229
-633830 44 17987239013530570324
-7364860 26 18412540994880302216
-7495541 125 17894354345721791098
-77492 1 17703501134509766519
-81228 2 17041469524307398000
-8272917 22 18340774754017058021
-84936 182 18130498730025515072
-9981440 41 15906264974424403064
-9999458 23 18260833700484513934
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-412.01
-8.99
-3.03
-1.25
-8.46
-0.87
--0.14
--3.04
-1.17
--5.57
-0.16
-0.97
--0.58
--0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.848
-
-> <PUBCHEM_SHAPE_VOLUME>
-219.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241578.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241578.sdf
deleted file mode 100644
index c29006a8b861930d0eb760a87783c53223b48b96..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241578.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-24905145
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.8974    0.3171   -0.5141 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1089    0.3385    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1764    1.0109    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8918    1.4038   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4866   -1.0220    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0736   -3.0098    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3063   -2.8973   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2231    2.0042    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3313   -0.3432    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0556   -0.8752   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2143    0.2507   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2533    2.8491   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1017    2.8936    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2242    0.2667   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9470   -2.2618   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9933    0.2957    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8473    0.2534   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2565   -2.3528    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3855    0.3113    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2395    0.2690   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0086    0.2981   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1783    1.4697    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3402    3.4438   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1040    3.5387   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3486    2.2125   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1828    3.4901    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0884    2.2888    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9492    3.5840    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5078    0.3055    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2620    0.2302   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1380   -2.9816    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7077    0.2579   -2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1627   -2.3666   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3402   -3.9078   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5008    0.3435    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905145
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 -0.15
-21 0.11
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05B900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.9966
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270099298310125096
-10411042 1 17906456880683861135
-10646746 165 18343019986926097800
-11315181 36 18187366580090229524
-11582403 64 17197650950138641112
-11725454 13 17128133266662931280
-12107183 9 18045775685933097930
-12236239 1 17676487285024865974
-12390115 104 18199765669073338337
-12403259 415 17917712422519086576
-12500047 106 18412261714542196188
-12553582 1 18120941865066880611
-12788726 201 18191320470367669267
-13140716 1 18122632914361454387
-13583140 156 17917419935304173190
-13878862 14 16968017736742295137
-14178342 30 18409445864889045370
-14294032 229 18263081033933631941
-14508225 48 18195236939919029101
-15042514 8 18193284207073634075
-16752209 62 18336540598931192199
-16945 1 18410859901636250207
-1741750 31 18341050705555238113
-18186145 218 17988933227688403136
-19049666 15 17988935426743281094
-200 152 16443618099428871814
-20510252 161 18343305906977721281
-20645477 56 18411987935767500393
-21033648 29 17418084430505303192
-21065201 7 18412263948046710626
-22149856 69 17831035537997684305
-22182313 1 18265348213787287807
-23175994 123 17060070271688950088
-2334 1 18337957766841210383
-23402539 116 18340766047912913431
-23419403 2 17128997650854480105
-23493267 7 18272090474654197360
-23557571 272 18201445791575802844
-23559900 14 18200319814997514934
-23598291 2 17676779768060785684
-2748010 2 18193290589594859463
-283562 15 18411419544586348419
-3091708 16 9127942670149470115
-350125 39 18194132824044288515
-4214541 1 18410578392384197356
-469060 322 18336847354765876889
-5104073 3 18409729543848494376
-5265222 85 18198920274424707198
-559249 180 18335420119995945518
-573450 72 18260823809169231466
-57527295 17 17131267926863260676
-59755656 215 18341899567239626943
-59755656 520 18129390302214268297
-602551 16 18411982503203336410
-6049 1 17988927829051766232
-633830 44 17771348569623855885
-7615 1 17894911875363194644
-77492 1 17676205801363184204
-81228 2 18338525256442967515
-84936 182 17623565350680951297
-9862522 239 17823409405853686125
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.34
-9.14
-3.08
-1.24
-10.58
-0.87
--0.16
--3.13
--0.08
--5.48
--0.04
-1
--0.6
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-878.611
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241579.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241579.sdf
deleted file mode 100644
index 34d8dccdf9125c857316623d8077c385639d47a2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241579.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24905322
-  -OEChem-10052115153D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-    5.8448    0.9640    0.5712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.3297    0.5802   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0607    0.5656   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8418    1.1304   -0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0905   -1.6257   -0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6345    3.0964    0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4336   -3.3993    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9047   -2.9619    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2254    1.4052   -0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.0368   -0.7956   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7060   -1.1474    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0213    0.0821    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3914    2.3334    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1719    2.1810   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3990    0.2950    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4174   -2.5047    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1982    0.3371   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9744    0.4590    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6891   -2.9111   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5726    0.5434   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3489    0.6653    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1480    0.7075    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0971    0.7395   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5491    3.0310    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3966    1.7352    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3852    2.9436   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9644    1.5057   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1237    2.6785   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6008    3.7495    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7188    3.6694    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7503    0.2088   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3653    0.4282    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4784   -3.6542   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7823    0.7911    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6821   -2.3193    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0703   -3.9572    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7550    0.4473   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905322
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-13
-23
-16
-18
-21
-9
-3
-15
-10
-24
-20
-11
-7
-6
-8
-17
-22
-1
-4
-5
-19
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.11
-12 0.23
-13 0.27
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.53
-20 0.08
-21 -0.15
-22 0.18
-29 0.36
-3 0.31
-30 0.36
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.45
-4 -0.71
-5 -0.57
-6 -0.99
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 8 cation
-1 8 donor
-3 3 5 10 cation
-3 5 7 19 cation
-5 3 4 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 5 7 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.9235
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18266190443477818221
-10319926 262 18198321010327509080
-10411042 1 17762335125439544339
-10493431 412 18339647750504548137
-11582403 64 16552216806959060728
-11725454 13 16913646078855674384
-11796584 16 18342463608932353926
-12107183 9 18192138318799628242
-12173636 292 18409442579186323229
-12236239 1 17531516702767408082
-12390115 104 18271257040498163009
-12500047 106 18411409627411513552
-12553582 1 17974851975487514579
-12788726 201 18119541082767839379
-13140716 1 17977104888103645315
-13878862 14 17328296945319846717
-13965767 371 18042679503564602836
-14178342 30 18409721880983415410
-15042514 8 18119811567203490259
-15842332 3 17749664190589940346
-16752209 62 18263632017174093155
-16945 1 18337667645826521843
-16988056 13 16243189954221153964
-1741750 31 18412261709904454409
-18785283 64 17974295317903307339
-19049666 15 18060144245207533250
-19784866 34 18270116782494765057
-20510252 161 18270397333841945569
-20871999 31 18339654446247494220
-21065201 7 18411698833545790794
-22907989 373 18266457800891122733
-23402539 116 18267574895946638350
-23557571 272 18200594821358228424
-23559900 14 18272374149228975092
-23598291 2 17531241807738526534
-23845131 108 18266748979011442177
-25147074 1 18265315253939466667
-2748010 2 18264775372339736255
-283562 15 18338508772369626147
-3091708 16 9485982143323795603
-458136 41 18122633756090589577
-469060 322 18335714875021812761
-5104073 3 18335128805169636704
-5265222 85 18198069282542112358
-559249 180 18334566929090264770
-57527295 17 17346311557827321156
-59755656 520 18341049614485936169
-6049 1 17916309514121998336
-633830 44 17988074487548377693
-7615 1 17750226066706852084
-77492 1 17531236318643727874
-7808743 9 18409732867721456616
-81228 2 18192711361477951059
-84936 182 17840581505484091041
-9862522 239 17823122458988316157
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-418.86
-9.23
-3.42
-1.26
-8.34
-2.12
-0.26
--6.56
--0.16
--5.56
--0.35
-0.83
--0.7
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-906.639
-
-> <PUBCHEM_SHAPE_VOLUME>
-231.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241580.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241580.sdf
deleted file mode 100644
index e4d0c409ae9567969d908555230b2a4b0230b4d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241580.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905326
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -5.9121    0.7760    0.3387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1385    0.9313   -2.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0365    0.6080    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7990    1.1328    0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1245   -1.5319    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5051   -3.3338   -0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8529   -2.9662   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2326    1.4210    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9847    1.5901   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9321    2.9328    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1938    3.0675   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0462   -0.7399    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7190   -1.1255    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0011    0.0722    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4296    0.2438    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4628   -2.4769   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7533   -2.8154   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1122    0.5082   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1321    0.1454    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4970    0.6739   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5169    0.3112    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1994    0.5755    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8681    1.1321    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3756    1.4649   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9002    1.0018   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9720    3.4636    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0295    3.2474   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1121    3.2467    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1327    3.7910   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5642   -3.5287   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5652    0.5847   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6148   -0.0608    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6491   -2.3518   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9946   -3.9558   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0499    0.2313    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4861    0.9622   -2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905326
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-6
-7
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 -0.15
-22 0.18
-3 0.48
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 12 cation
-3 5 6 17 cation
-4 8 9 10 11 rings
-5 3 4 12 13 14 rings
-6 15 18 19 20 21 22 rings
-6 5 6 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.2132
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18337400447295002324
-10411042 1 17834681491751259890
-10693767 8 17988370252408647838
-1100329 8 18411420605607047762
-11582403 64 17099698865239581797
-11725454 13 17315320774821678501
-11796584 16 13830140485301203340
-12173636 292 17979633764757683876
-12236239 1 17489301928739595123
-12390115 104 18051993694439268736
-12403259 415 17894913984587652253
-12553582 1 17981050712823055570
-12730499 353 18337401512441013001
-12788726 201 17131561544435379801
-12895836 83 17753918287236414324
-12895837 130 16740334670129577788
-13009979 54 17343791382724433018
-13134695 92 18047468933333957566
-13140716 1 18411134783991298658
-13583140 156 16951383521154746944
-13911987 19 18265338489343695373
-13955234 65 18410014303700005570
-14790565 3 17905617944578962961
-15342168 16 18337394936798993141
-15502722 9 18410857633408013332
-15842332 3 17703229512383270257
-15961568 22 17168433743465185597
-16945 1 18340208475517093594
-17134986 127 18337392759672385388
-17138139 8 17484487347742268631
-1813 80 17628087689340207790
-18186145 218 18343026618213385908
-18785283 64 18334858303428229858
-19784866 34 18270679891156248088
-204376 136 18338238279128061825
-20510252 161 17623011609300221890
-20645477 70 18336546023548558379
-21065201 7 16371013953743926275
-21639500 275 18412260610218688282
-21756936 100 17344657991160486712
-2255824 54 18270965639635785614
-22907989 373 17546443839871487292
-23557571 272 17168432575655651301
-23559900 14 18337669711336429107
-23566358 2 18128828610554519662
-25147074 1 18268977830203382698
-2748010 2 18267035014721473434
-283562 15 17691400132873386778
-3060560 45 18411141351038381652
-312423 11 17916033373589627905
-335352 9 18411705396482523244
-350125 39 18267309926919538698
-3729539 64 18121812507220764630
-458136 41 18411427223560228906
-469060 322 17901391422224807059
-474 4 18341896298494902688
-495365 180 18411412912592250296
-6025842 7 18412545392684239775
-6034566 193 17973452284242386525
-621550 34 18187365411595432829
-6327066 14 18191303990800435004
-633830 44 18059310810734890253
-7364860 26 18411422769985072058
-77492 1 17489301937271435963
-81228 2 17329146287669618712
-8272917 22 18341899550001397317
-9999458 23 18334861584799412782
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-423.85
-9.43
-3.46
-1.14
-8.2
-1.99
--0.18
--6.78
--0.83
--5.28
--0.38
-1.24
--0.38
-0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-934.953
-
-> <PUBCHEM_SHAPE_VOLUME>
-229.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241581.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241581.sdf
deleted file mode 100644
index dbb0d31f5a68464c1cd58b318e4ab57839390850..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241581.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-24905183
-  -OEChem-10052115153D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    4.2150    1.1139   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1642    0.1122   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0363    0.8282    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8852   -2.1929   -0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0079   -3.7405   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2434   -3.0079    0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2972    1.4272    0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4888    0.8288   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5739    1.7909   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8315    1.6783    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8035    3.1767   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5518    2.8972    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9565   -1.2349   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5937   -1.4138    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0834   -0.1067    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2911    0.2859    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1249   -2.7232    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3146   -3.4167   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1045    0.5169   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8083    0.4337    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4353    0.8958   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1388    0.8125    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9523    1.0437    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9302   -0.0053   -2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2343    0.0339   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4362    1.5142   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6886    1.7677   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9313    1.9954    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4575    1.1259    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8411    3.6553   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3642    3.8288   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6004    2.6562    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5254    3.7456    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9941   -4.2547   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7093    0.4035   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1875    0.2566    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9247   -2.2712    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5417   -3.9741    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5295    0.9239    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6635    1.5347    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8895    1.6115    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5298    0.3350   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2340   -0.7742   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6013   -0.4241   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905183
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-9
-12
-14
-11
-7
-8
-6
-4
-5
-2
-10
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 0.31
-20 -0.15
-21 0.08
-22 -0.15
-23 0.1
-24 0.28
-3 -0.71
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-5 -0.62
-6 -0.9
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-3 2 4 13 cation
-3 4 5 18 cation
-5 2 3 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 4 5 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.4722
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.176
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268448875021507065
-10319926 262 18126542713665255248
-10411042 1 17617934077225336187
-105312 117 18410292493016340933
-11582403 64 16481851382732918962
-11725454 13 16913647199668104296
-11796584 16 18341901775670358142
-12107183 9 18263626391552471600
-12173636 292 18410003360355222847
-12236239 1 17532355651593210282
-12390115 104 18343030960794594049
-12422481 6 17753304519033968586
-12788726 201 17973730464894472866
-12895836 83 18261691332434066412
-13140716 1 18265891350919663147
-13544592 145 18272942596360922052
-13617811 41 18191587673437548855
-13878862 14 17472406661675841989
-13965767 371 18042391457308930820
-14178342 30 18264755709757655994
-14341114 328 16733278871384075905
-14508225 48 17765415931687963159
-14713325 29 18189070822591361203
-15021287 119 17168413901412219384
-15842332 3 17749939068370342530
-15961568 22 17474094883805904752
-16752209 62 18265042707703859754
-16988056 13 16821908038303521509
-18186145 218 18131354102579149992
-18785283 64 17974290919983325267
-19784866 34 18270396075733584489
-20510252 161 18126842918292450299
-20567600 70 10302654269904097629
-20645477 70 16558760018226305780
-20693207 138 17772210827653138364
-20739085 24 16831787150822037075
-21033650 10 18189630491632639552
-21065201 7 18341614875616910106
-2255824 54 17836640830372406575
-22907989 373 18192423293668367351
-23366157 5 17899408693422113315
-23557571 272 18200311168748702760
-23559900 14 18202008729303464964
-283562 15 18267010842687937579
-3091708 16 9772806252735792459
-312425 83 18118431611933902780
-350125 39 18339084796361712987
-3729539 64 17908165191067025462
-38570 142 17558287444472304329
-458136 41 18195252113969945977
-469060 322 18336836389893562217
-474 4 18124301715351193313
-5048184 11 18409446960216624985
-5252454 2 18340491054400678041
-57527295 17 17489310745943411750
-59755656 520 17844553061921595705
-633830 44 17917425385169889553
-7399639 24 17195434639850758824
-7808743 9 18408604798766387192
-81228 2 18123183778160938107
-84936 182 17984972696869557337
-9862522 239 17968082085058612341
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-458.15
-9.66
-3.95
-1.45
-4.67
-3.71
-0.19
--9.18
-1.71
--4.69
-0.15
-1.81
--0.74
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1006.626
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241582.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241582.sdf
deleted file mode 100644
index 1f0e837086bb2e52e119c135b58aeebbd14f79c0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241582.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-24905344
-  -OEChem-10052115153D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    4.5865   -0.6928   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1657    0.9365   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9255    1.4150    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3281   -1.1802   -0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8118   -3.0688   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5242   -2.7964    0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2588    1.8573   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2331   -0.4251   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9436   -0.8702    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1859    0.3100    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2295    0.4226    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0506    2.7090   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4862    2.7424    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7496   -2.2465    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1235    0.4614   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7054    0.4929    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4934    0.5705   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0752    0.6019    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0179   -2.4926   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9692    0.6408    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4498    0.6121   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1658    1.2597   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1776    3.3643   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9256    3.3401   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8961    2.0749   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6300    3.3989    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6434    2.1322    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3700    3.3742    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7572    0.4060   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0217    0.4633    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4458    0.6560    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0338    0.7243    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8463   -3.1795   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0865    1.2910   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4387    0.9633   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3341   -2.2092    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6211   -3.8026    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2064   -0.6243   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905344
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-14
-11
-5
-9
-4
-12
-13
-10
-2
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.68
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.15
-19 0.47
-2 0.31
-20 -0.15
-21 0.42
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-36 0.4
-37 0.4
-38 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 19 cation
-3 7 12 13 hydrophobe
-5 2 3 8 9 10 rings
-6 11 15 16 17 18 20 rings
-6 4 5 8 9 14 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C068000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8533
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18195544609590593185
-1100329 8 17980196383782767835
-11582403 64 16479025599174158664
-11725454 13 16840454879623783664
-11796584 16 18342461388349885270
-12160290 23 18337940281913219411
-12173636 292 18336816516294172661
-12236239 1 17531514482179489568
-12553582 1 18118962739936790867
-12714826 92 18340211902483926890
-12788726 201 18189334748125790379
-13140716 1 18049435143987577051
-13878862 14 17113247842572739001
-14022347 108 17973155424877307971
-15842332 3 17676474065068010984
-16752209 62 18335690689348844379
-16945 1 18337942506632510227
-18186145 218 18131070411541694008
-19049666 15 17989207049154581850
-20510252 161 18270673298491874505
-20642791 178 17473273071788194320
-20645477 70 16630530639750437572
-20693207 138 17916600863529053492
-20739085 24 16471501345269229179
-20871999 31 18339371854595136764
-21065201 7 18412260662322791858
-22112679 90 17894618280078477536
-22907989 373 18338514265379246405
-22943178 12 17988921214907534312
-2334 1 18338505340780063539
-23366157 5 17753039510625046467
-23419403 2 16912253157080338921
-23526113 38 17489296508216528928
-23557571 272 18270677696844691336
-23559900 14 18273217461709946668
-23598291 2 17530955874416970264
-2748010 2 18265895753297765583
-312425 83 18044404732451434164
-350125 39 18266458711798995075
-3729539 64 17691430519751240918
-458136 41 18051419470328382481
-57527295 17 17345752975903210244
-59755656 215 18343303652526228623
-59755656 520 17845388656647257113
-6049 1 17988644163557364624
-633830 44 17845363371526322033
-7615 1 17459169898332248040
-77492 1 17531234089434421160
-81228 2 18265608969546097217
-84936 182 17696454201416483817
-88987 49 18336252514274080776
-9709674 26 18130222765586296574
-9862522 239 17823963564030209885
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-7.98
-3.12
-1.51
-5.5
-1.33
-0.03
--2.99
-2.25
--4.74
-0.21
-1.89
--0.6
-0.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-875.626
-
-> <PUBCHEM_SHAPE_VOLUME>
-218
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241583.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241583.sdf
deleted file mode 100644
index c78d5cf90edf967eda1b060e535be965aa871442..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241583.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905167
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.4823    0.8153   -0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2990    1.4081   -0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4676   -1.3956   -0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8375   -3.1250    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4378   -2.6323    0.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2671   -1.4657   -1.6297 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6247    1.6248   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4475   -0.5421   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1473   -0.8610    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4903    0.3821    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8923    0.6287    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0020    2.5872    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3951    2.3837   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8546   -2.2081    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8526    0.6505   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2701    0.8453    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1906    0.8890   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0654   -2.6683   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6081    1.0837    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5685    1.1054    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2181    0.9111   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8080   -0.4169   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4717    0.9454   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1742    2.0426    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9193    3.1321    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2126    3.3243    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3000    2.9243   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1333    1.6934   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5824    3.1129   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5609    0.4800   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5340    0.8309    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8285   -3.4287   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9025    1.2515    3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6078    1.2906    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0125    1.6235   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7745    1.2943   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1899   -1.9725    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6074   -3.6212    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 18  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 22  3  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905167
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-31
-11
-7
-9
-20
-17
-25
-28
-15
-21
-13
-5
-14
-30
-19
-24
-8
-12
-29
-10
-16
-18
-26
-27
-2
-23
-22
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 -0.14
-18 0.47
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.34
-22 0.36
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-37 0.4
-38 0.4
-4 -0.62
-5 -0.9
-6 -0.56
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 8 cation
-3 3 4 18 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 19 20 rings
-6 3 4 8 9 14 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05CF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.7347
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18265908955895786989
-107951 10 17677068853414200138
-11582403 64 16478180108981477969
-11796584 16 18341898451138765630
-12236239 1 17313928840356097208
-12549972 3 17847056701105366114
-12553582 1 17973155420756413843
-12788726 201 18043808908201221515
-12954195 1 18342462530346624567
-13134695 92 16702018699555458928
-13140716 1 18121485879073483603
-13544592 145 18272370845798127320
-14022347 108 17754728656906398411
-14251751 93 18408605876665547958
-14251757 17 18270974444513954062
-14790565 3 17836378046423845088
-14955137 171 17970092026658477317
-15842332 3 17386266771072559744
-16752209 62 18262223538636698435
-16945 1 18191852621585371323
-18186145 218 18343297050555002040
-19049666 15 18059853999701687824
-20510252 161 18196923577718317073
-20642791 178 17543914503291859840
-20645477 70 16988848310836041524
-20693207 138 18129954506329535276
-20871999 31 18336835294086194060
-21065201 7 18410288146867763106
-21344244 181 17845918707156518495
-22182313 1 17987790942665877784
-22907989 373 18264765639753660725
-22943178 12 18130781325993698088
-23366157 5 17607226689617891571
-23526113 38 17703215317163072384
-23557571 272 18268422611233390088
-23559900 14 18272370867726637912
-23598291 2 17241030055487868008
-2748010 2 18264482902431143143
-312425 83 18042424524857872436
-350125 39 18337957784100252939
-3729539 64 17906184949050317886
-458136 41 18194121803258453393
-5161694 15 18202282507065817340
-56616090 163 18337113354632378749
-57527295 17 17632291233608514172
-59755656 215 18412543206841597159
-59755656 520 18059305253896548617
-6049 1 18058730354547511856
-621550 34 17411893268975192064
-633830 44 18059842931661383545
-7399639 24 17340111656787842768
-7615 1 17169244083634809520
-77492 1 17313647352373243320
-81228 2 18192140727986169513
-9709674 26 18200028576927137310
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-9.04
-3.1
-1.63
-6.49
-1.86
--0.16
--2.01
-4.27
--3.91
-0.09
-1.74
--0.7
-1.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-920.678
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241586.sdf
deleted file mode 100644
index fb2fb102d2c9a0c9a93ca540a7cdc0c29feaf49f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241586.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24905241
-  -OEChem-10052115153D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    6.3076    0.2179   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6719    1.0403   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3892    1.4018    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9559    0.2446   -1.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0141   -0.9596   -0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7869    0.1701    0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6539   -2.9804   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2909   -2.9258    0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6894    2.0584   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7412    0.2329    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5994   -0.8719    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8538   -0.3091   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6823    0.2140    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7998    2.8861    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4524    2.9617   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8851    0.2242   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5327    0.2430   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3940    0.1786    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1987    0.1678    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5207   -2.2602   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5775    0.1495    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1697    0.2111   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8137   -2.2951   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6482    1.5474   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9778    2.2398    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6314    3.5955    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8853    3.4577    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2768    3.6726   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3818    2.3694   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5245    3.5360   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1524    0.2784   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5239    0.1453    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9744    0.1140    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8697    0.2779   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4105    0.1400    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7013   -2.9021   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5696   -2.4161    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2785   -3.9365    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 20  2  0  0  0  0
- 13 17  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905241
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.57
-10 0.23
-12 0.11
-13 0.05
-16 0.12
-17 -0.15
-18 0.12
-19 -0.15
-2 0.31
-20 0.41
-21 -0.15
-22 0.69
-23 0.47
-3 -0.71
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.37
-36 0.15
-37 0.4
-38 0.4
-4 -0.55
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 8 cation
-1 8 donor
-3 2 5 12 cation
-3 5 7 23 cation
-3 9 14 15 hydrophobe
-5 2 3 10 11 12 rings
-5 4 6 16 18 22 rings
-6 13 16 17 18 19 21 rings
-6 5 7 11 12 20 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-017C061900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.877
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.411
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269846320072768321
-10319926 262 18198599147971952696
-10411042 1 17978512263130123271
-105312 117 18338232644379188557
-11796584 16 18271812264343709798
-12107183 9 17973151830311090338
-12236239 1 17676200286314069682
-12390115 104 18200601285421152705
-12403259 415 17917427648770089904
-12500047 106 18413102840678981806
-12553582 1 18191577760790160019
-12616971 3 17313097515561527704
-12714826 92 18271809072354398555
-12788726 201 18260541273293959947
-12954195 1 18272089388032752503
-13140716 1 18194681708232951923
-14294032 229 18336261225164622373
-14386348 63 17632302319304350286
-14508225 48 18267573801462921829
-14790565 3 17694796124791167329
-15042514 8 18265900353261104283
-15842332 3 17749931302774163530
-15961568 22 17975402826951047300
-16752209 62 18337095852514241779
-17844677 252 18341898532447855560
-20510252 161 18271518797406378089
-20645477 56 18411704253388576697
-20645477 70 16487258772824323380
-20871999 31 18411983580823305268
-21033648 29 17346586483290187648
-21033650 10 18189639184562031348
-21065201 7 18341324565760648514
-22122407 14 16153713094180617549
-22907989 373 18115848802995252149
-2297311 6 18341055223871473855
-23175994 123 17060062579033251512
-23366157 5 17826504466772486531
-23402539 116 18411416228312076164
-23493267 7 18272087171396987936
-23557571 272 18201445782801225996
-23559900 14 18270958076324796088
-23598291 2 17677035863790985266
-283562 15 18411415142418988827
-34797466 226 17986689241174934996
-4214541 1 18411702093030407540
-474 4 16951975183445019084
-5283173 99 18342740741285632736
-559249 180 18336824191912537146
-57527295 17 17059205939305819581
-59755656 215 18273494559756592127
-59755656 520 17773612537380116801
-602551 16 18340764931564210042
-6049 1 17917142926439518025
-6327066 14 17970340430608646589
-77492 1 17676477358996709970
-7808743 9 18336265639309515557
-81228 2 18338512066835752515
-9862522 239 17896027742442874253
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.59
-10.47
-2.92
-1.28
-11.98
-0.68
--0.29
--3.08
-2.6
--6.07
-0.3
-0.99
--0.53
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-968.307
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241587.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241587.sdf
deleted file mode 100644
index 9a1d555ed083faf9256eee62473792fca98a7268..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241587.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24905194
-  -OEChem-10052115153D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -5.0852    0.1701    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3957    1.0356   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1076    1.4022    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7401   -0.9699   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3689   -2.9857   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0059   -2.9216    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4204    2.0498   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4538    0.2358    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1548    0.2278   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3139   -0.8726    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9761    0.2226    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5756   -0.3148   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2321    0.1768   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7136    0.1938    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7827    0.2371   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4249    0.4956   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5493    0.1857    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4808    2.8841    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2364    2.9472   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9362    0.1657    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2317   -2.2608   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5359   -2.3049   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3828    1.5349   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1218    0.9096   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3120   -0.8316   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3542    0.2483   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6736    1.5640   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3158   -0.0682   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9192    0.1684    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5610    3.4596    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3168    3.5905    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6208    2.2419    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3073    3.5252   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2016    2.3502   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0674    3.6550   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3820    0.1327    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4265   -2.9156   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8696   -2.4085    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0206   -3.9324    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 12  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 21  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905194
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-11 0.05
-12 0.11
-13 0.14
-14 0.08
-15 -0.15
-16 0.28
-17 -0.15
-2 0.31
-20 -0.15
-21 0.41
-22 0.47
-26 0.15
-29 0.15
-3 -0.71
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 12 cation
-3 4 5 22 cation
-3 7 18 19 hydrophobe
-5 1 9 13 14 16 rings
-5 2 3 8 10 12 rings
-6 4 5 10 12 21 22 rings
-6 9 11 14 15 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05EA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.0234
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.203
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17896047554678435391
-11471102 20 18409731733749226974
-11582403 64 17390749544329859881
-11725454 13 17605529223841890389
-12236239 1 17704070660063516035
-12403259 415 17894919524989806561
-12616971 3 18060703862524555345
-12730499 353 18336835285422211497
-12788726 201 16748178074262980514
-13009979 54 17344636932962474042
-13134695 92 18189618237742946830
-13140716 1 18338796836057952850
-13533116 47 18342461435230041441
-13631057 29 17769643532395655727
-13911987 19 18120102928999770173
-13955234 65 18411698781399606682
-15342168 16 18262522635795984333
-15375358 24 17821725061624923277
-15842332 3 17703242710664796897
-15961568 22 16733553834947527116
-16752209 62 16487252132883978805
-16945 1 18410863122972498522
-17134986 127 18118414062576334876
-17138139 8 17556830819114352751
-17818456 19 17271175211220911305
-1813 80 17914347775167514766
-18186145 218 18340215166849138092
-18222031 100 18199185084300833846
-19784866 34 18199462345281553128
-200 152 18200590294420143051
-204376 136 18265054810974265408
-20645477 70 18335138678624274475
-21065201 7 16587748620606559547
-21120745 212 11014163740838718834
-2255824 54 18342179934156836542
-23557571 272 17240779388643770499
-23559900 14 16660648427545278674
-23598291 2 17917444072472075393
-2748010 2 18193573374536647202
-283562 15 17832994837252111674
-312423 11 18059025994558343177
-4340502 62 18341888657753169243
-469060 322 17758684734229533555
-474 4 18271240629348958200
-495365 180 18408316700685842536
-5104073 3 18408888447354597059
-5281201 14 18260828151123043117
-6034566 193 17828493800775926332
-633830 44 18057912232097203521
-7471813 234 18059569127469409320
-7615 1 17917436371738067385
-77492 1 17703793587444004227
-8272917 22 18412268302826907949
-84936 182 18202562908216685312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-9.46
-3
-1.28
-8.81
-0.7
-0.12
--3.08
--1.55
--5.73
--0.23
-1.06
--0.54
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-941.115
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241588.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241588.sdf
deleted file mode 100644
index d93cd0519193e065ea354a07768a6d67d4b3a6b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241588.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-24905172
-  -OEChem-10052115153D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -3.7303   -0.1881    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8457   -0.2156   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6286   -1.0393    0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3436   -1.4035   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9737    0.9640    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6118    2.9827    0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2443    2.9232   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6475   -2.0557    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6947   -0.2357   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5548    0.8713   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8112    0.3110    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7301   -0.2197   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7413   -2.9030   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4264   -2.9402    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5723   -0.2252    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4763    2.2600   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9559   -0.2024    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2698   -0.1943   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4963   -0.2046   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6534   -0.1854   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0826    0.1809    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5913   -0.5802    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7734    2.2996    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6081   -1.5425    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5736   -3.6115   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9080   -2.2701   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8244   -3.4773   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3676   -2.3338    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2523   -3.6493    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4973   -3.5159    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1589   -0.2360    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6248   -0.1853   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0653   -0.1743   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1237    1.2657    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6855   -0.0587    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5107   -1.6650    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6417   -0.3372    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6628    2.9087    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6180    2.4117   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2321    3.9342   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905172
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-3
-5
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.11
-12 0.05
-15 -0.15
-16 0.41
-17 0.08
-18 -0.15
-19 0.08
-2 -0.36
-20 -0.15
-21 0.28
-22 0.28
-23 0.47
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-38 0.15
-39 0.4
-4 -0.71
-40 0.4
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 11 cation
-3 5 6 23 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 1 2 17 19 21 22 rings
-6 12 15 17 18 19 20 rings
-6 5 6 10 11 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.5609
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.217
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18195245517085198318
-11370993 144 18260835882507020961
-11552529 35 18126007311342334875
-11640471 11 17702673305175432809
-12107183 9 17983305828793949529
-12236239 1 17703511077232605493
-12422481 6 17915191113555355641
-12553582 1 18268426833270741838
-12633257 1 18042112318693683424
-12644460 14 18411135853137227818
-12730499 353 18261678180816515458
-13009979 54 17631180697058217426
-13140716 1 18122053467554745624
-13533116 47 18409452496840952355
-13583140 156 18267025136496860307
-13631057 29 17767958002387076831
-13955234 65 18410570717156184066
-14386348 63 17603584144901504139
-14739800 52 16773219799683308144
-14790565 3 18121505923423064516
-15842332 3 17774426304485471855
-17349148 13 17418092114064574039
-17818456 19 17344640231476018361
-17844677 252 18409450250493740253
-1813 80 18058179315029071390
-18222031 100 18271240500510774454
-18681886 176 16629965554976918512
-19784866 34 18054504978976153168
-20369508 70 18261107431424485570
-20511986 3 17703497887414855281
-20645477 70 18410005529140062606
-20715895 44 17556312674660806721
-20739085 24 18343029856476068564
-20832881 197 18043247946812500387
-21033648 29 17894900854846449621
-21041028 32 18340204068674925932
-21065201 7 16370718197974731695
-21344244 78 18131058308175856169
-22182313 1 17749656437783756861
-2255824 54 18341893004740504110
-23175994 123 18263926544661710223
-23557571 272 16877931729018928493
-23559900 14 17022900116706697319
-31174 14 18334575737429579878
-312423 11 18342469096903259553
-3286 77 18260267408677283999
-341906 21 15841554063547600323
-3421961 26 18409165476834661234
-345986 75 18129659699399863552
-474 4 18197495340491234504
-5104073 3 18411141312357068937
-5309563 4 17978508633197267655
-602551 16 16081368621812140489
-6049 1 17821723905861749365
-633830 44 18056767756794773564
-77492 1 17703505579663800349
-7970288 3 18195528086746560166
-8272917 22 18341898510408217902
-8863177 126 18041573506736813523
-9841814 1 18335135341936138082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.69
-10.32
-2.92
-1.33
-9.87
-0.65
-0.11
--3.03
--1.98
--5.98
--0.23
-1.2
--0.51
--0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-969.465
-
-> <PUBCHEM_SHAPE_VOLUME>
-232
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241675.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241675.sdf
deleted file mode 100644
index 8f6473daed15bc811c762804a8bb3ec771d6d9c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241675.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-24905148
-  -OEChem-10052115153D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-   -2.2149    0.1566    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0655    0.8410   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9961   -2.1252    0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1522   -3.7205    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9824    0.7510   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1235   -3.0526   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3403    0.9089    1.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5255    0.9074    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8493    1.7576   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5802    1.8794    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9222    3.1995   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3813    3.0686    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0405   -1.1937    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6782   -1.4090   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1335   -0.1179   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3053    0.1796   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2410   -2.7287    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0394    0.3816    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9418    0.2707   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4546   -3.3622    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4319    0.6784    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2514    0.5507   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3127    1.0438   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5063    1.1349    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2941    0.1335    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8290    1.4583   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1230    1.6417   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5799    2.2101    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0495    1.4185    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6031    3.8078   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9274    3.6591   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1928    3.9751    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4547    2.8493    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5949    0.3241    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3402    0.1083   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1572   -4.1804    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7706    0.6288   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8296   -2.3409   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3944   -4.0263   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9835    1.1579   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4283    1.3528    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905148
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-15
-6
-13
-11
-14
-5
-12
-9
-8
-3
-2
-10
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-13 0.11
-15 0.24
-16 0.05
-17 0.41
-18 -0.11
-19 -0.15
-2 -0.71
-20 0.47
-21 0.14
-22 -0.18
-23 -0.3
-24 0.08
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.15
-5 0.33
-6 -0.9
-7 -0.57
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 6 cation
-1 6 donor
-3 1 3 13 cation
-3 3 4 20 cation
-3 5 7 21 cation
-5 1 2 13 14 15 rings
-5 5 7 21 23 24 rings
-5 8 9 10 11 12 rings
-6 3 4 13 14 17 20 rings
-6 5 16 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05BC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.3417
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.217
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270102631236512152
-10411042 1 17689717880051643683
-105312 117 18409729534562694733
-1100329 8 18122908624886054762
-11049842 53 18189921771840593110
-11582403 64 17558799889514290812
-11725454 13 17774424036769164740
-12107183 9 18262507080125571274
-12236239 1 17532082976988729646
-12390115 104 18342187647870536617
-12403259 118 17604158047249072533
-12422481 6 17678445377831956776
-12500047 106 18411979182908572030
-12623949 98 12902133954206976808
-12788726 201 17973458885548818350
-12930653 34 18411701006055911775
-13140716 1 17905053899736046027
-13583140 156 17988638657820552566
-13878862 14 17398104960057902093
-13965767 371 18042401331338316324
-14178000 22 18409444765509260429
-14178342 30 18335423499386043358
-14294032 229 18408609154559122581
-14508225 48 17909819174693776191
-15042514 8 18120380014910164315
-15230672 131 18336270034279748182
-15842332 3 17532665726672606484
-16752209 62 18265046006265181683
-1741750 31 18411420592146554577
-17913733 40 18197236762702214553
-17980427 26 18053088532941907591
-19784866 34 18269838610469204809
-20554085 129 18127947777223374097
-21033648 29 18339646641896940912
-21033650 10 18117864259548993596
-21065201 7 18340777039224729998
-21279426 13 18200605700858451646
-212916 134 18411973642179558552
-21304303 282 18196344044954324855
-22182313 1 18200050506677217006
-23557571 272 18200886174511657156
-23559900 14 18272101474550577036
-283562 15 18339075012431597867
-3091708 16 9196908424568546083
-469060 322 18336845177328130097
-474 4 18123744258597523121
-495365 180 18048316648456633277
-5265222 85 18125453140908020526
-5385378 56 18194690263322606321
-57124632 79 18120930599451637209
-59755656 520 18411138000314927277
-633830 44 17915463783653949957
-7808743 9 18336554897152010652
-84936 182 17983292625827474721
-9849439 229 18267022744037390817
-9862522 239 17894902989112769781
-9981440 41 18335702685672479145
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-10.26
-3.96
-1.24
-7.8
-3.32
-0.16
--9.94
--1.42
--5.58
--0.34
-0.81
--0.65
-0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1029.944
-
-> <PUBCHEM_SHAPE_VOLUME>
-240
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241676.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241676.sdf
deleted file mode 100644
index 01d1f21c632774a8a7c74a5695becf666deae788..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241676.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-24905300
-  -OEChem-10052115153D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    5.8539    1.4584    0.5202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.2977    1.0745   -2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9662    0.1248   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8240    0.8311    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7164   -2.1741   -0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8450   -3.7378   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4274   -3.0245    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2907    0.8527   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4446    1.8151   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5460    1.7057    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6237    3.2030   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2900    2.9305    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7719   -1.2241   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4031   -1.4147    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1243   -0.1120    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5110    0.2688    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0542   -2.7281    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1557   -3.4027   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2531    0.4931   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1112    0.4127    1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5954    0.8616   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4535    0.7809    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1956    1.0054    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0494    0.0643   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3472    1.5456   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6027    1.7840   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6104    2.0152    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1300    1.1589    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2212    3.8596   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6454    3.6734   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2121    3.7789    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3520    2.6985    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8482   -4.2349   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7859    0.3805   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5466    0.2408    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1205   -2.2937    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7170   -3.9933    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9070    0.8884    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7137    0.9264   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905300
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-15
-8
-6
-14
-7
-16
-10
-11
-13
-9
-1
-3
-5
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.18
-3 0.31
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.6388
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340221699674120153
-10411042 1 17690276440406031187
-105312 117 18411420592067816844
-11049842 53 18263098677490037326
-11582403 64 16482136147770642338
-11725454 13 16985989558770090376
-11796584 16 18342463630459814470
-11833330 49 18049436247440678899
-12107183 9 18263349314717217442
-12173636 292 18410288146556578925
-12236239 1 17604979502804322826
-12390115 104 18343032077159030409
-12422481 6 17825366515513614568
-12500047 106 18413101784333363408
-12788726 201 18046072828212311414
-13134695 92 17184179545139647975
-13140716 1 18265895744565711867
-13878862 14 17472128480870501573
-13965767 371 18114453453830749124
-14178342 30 18337099172592423010
-14508225 48 17838039765534557911
-14713325 29 18336267950217958651
-15021287 119 17313096454741814468
-15042514 8 18120657096008737099
-15081414 286 17333934153902799703
-15230672 131 18336830789525921662
-15842332 3 17822845498396344336
-16752209 62 18265604562493381042
-16988056 13 16821630957009789381
-1741750 31 18411980247796860353
-18785283 64 17974576792922098987
-19784866 34 18270399374141880217
-20510252 161 18199185281420430307
-20739085 24 16759733946209004619
-21033650 10 18190482613218019044
-21065201 7 18341896355030960882
-22149856 69 18120111494467584697
-2255824 54 17836644128838718175
-22907989 373 18192425492623025159
-23366157 5 17971752164709632459
-23557571 272 18129383868453570184
-23559900 14 18202009820288364348
-2748010 2 18338244756450752351
-283562 15 18267014136832908027
-3091708 16 9484575872173075307
-458136 41 18195537986924608945
-469060 322 18337122258542721409
-474 4 18124305009490850065
-495365 180 18050275973908853465
-5048184 11 18409730634016163625
-6327066 14 18261945267811735549
-633830 44 17916024555921860525
-6443956 14 17476635373913770370
-77492 1 17604700218192276906
-7808743 9 18409450323318929752
-81228 2 18123469646810064755
-84936 182 17984694516011449857
-9862522 239 17967802808962745485
-9981440 41 18336825291197058945
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-444.42
-9.43
-4.11
-1.22
-7.32
-3.56
-0.12
--9.82
--0.04
--4.78
-0.15
-0.82
--0.71
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.339
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241677.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241677.sdf
deleted file mode 100644
index 41ac14d8340767b64de9b8f0f404aa0f66253980..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241677.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24905312
-  -OEChem-10052115143D
-
- 38 41  0     1  0  0  0  0  0999 V2000
-   -5.8647    1.4684    0.4852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2870    1.0914   -2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9580    0.1290    0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2730    2.8757   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8153    0.8354    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7083   -2.1697   -0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8358   -3.7328   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4377   -3.0192    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2822    0.8559   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.5717    1.7338    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4078    1.8077   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8119    3.1266    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7634   -1.2197   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3940   -1.4100    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1335   -0.1074    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5209    0.2736    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0637   -2.7231    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1472   -3.3982   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2525    0.5036   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1320    0.4128    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5954    0.8725   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4747    0.7820    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2064    1.0118    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0459    0.0704   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4792    1.3691    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7646    1.7311    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8544    1.3087   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4408    2.2201   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8785    3.7018    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5523    3.6817    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1794    3.7124   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7768    0.3950   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8399   -4.2303   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5757    0.2368    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1311   -2.2884    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7275   -3.9877    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9366    0.8864    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6965    0.9461   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905312
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-6
-7
-3
-8
-5
-10
-11
-9
-12
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-11 0.27
-12 0.27
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.18
-3 0.31
-31 0.36
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.45
-4 -0.9
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 3 6 13 cation
-3 6 7 18 cation
-5 3 5 13 14 15 rings
-5 4 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 6 7 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.8272
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18336842960571532692
-10411042 1 17618507584108144186
-1100329 8 18411703158530911386
-11582403 64 17243539153975887485
-11725454 13 17315041486004485421
-12173636 292 18123469638146049820
-12236239 1 17559668435350145595
-12390115 104 18124330538597466496
-12730499 353 18410023130316611081
-12788726 201 17692799798438258738
-13134695 92 17975413508106905542
-13140716 1 18409729577908110634
-13583140 156 16588563401435316508
-13911987 19 18336548338600001253
-13955234 65 18337957770756474019
-13965767 371 18188475982790856912
-14955137 171 18265902346125929930
-15342168 16 18409453604626243829
-15842332 3 17702664337710649057
-16752209 62 17979624960169685354
-17134986 127 18408890667873715972
-17980427 23 18056730227544698378
-1813 80 17555183445426185710
-18785283 64 18334859372764472730
-19784866 34 18342455979962757673
-204376 136 18410013277292505105
-20510252 161 17838903981578797298
-20645477 70 18263083215201452739
-2255824 54 18270683039282749870
-22907989 373 17618502524815303604
-23559900 14 18337953368320043427
-2748010 2 18337688497892886838
-283562 15 17907291405450365394
-3091708 16 9116692471358523450
-350125 39 18338527451219319618
-4340502 62 18412549825375280483
-458136 41 18410867550614126402
-469060 322 17973733768383817139
-474 4 18341894077986274168
-495365 180 18409728430660900737
-5104073 3 18335148553444997041
-6034566 193 18117567446574805861
-621550 34 18187650163690297061
-633830 44 18059308607411444613
-7399639 24 18186518779157670821
-7471813 234 17842545263009776880
-77492 1 17559668443876698675
-7808743 9 17975701902835443532
-81228 2 17617103946277953754
-8272917 22 18268716021807573813
-84936 182 18273211967608460208
-9981440 41 18268137837579079394
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-439.44
-9.38
-4.02
-1.21
-7.65
-3.29
--0.15
--9.32
--0.28
--5.07
-0
-0.87
--0.68
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-963.772
-
-> <PUBCHEM_SHAPE_VOLUME>
-240
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241679.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241679.sdf
deleted file mode 100644
index e76b6153bf805ec05c53fa2d36fff0c8bfe1082d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241679.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-24905160
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -2.1311    1.0138    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8680    1.3958   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4173   -1.0059    0.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0247   -3.0024    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3162   -2.9092   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1975    0.4395    2.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1620    2.0142    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2817   -0.3373    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0262   -0.8789   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2001    0.2388   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3573    2.8116   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8793    2.9479    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2148    0.2431   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9176   -2.2644    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1294    0.3110    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6696    0.1801   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1892   -2.3367    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4986    0.3162    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0388    0.1853   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9533    0.2534   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4362    0.3842    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1009    1.4880    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4662    3.3963   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1984    3.5061   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5678    2.1433   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9699    3.5378    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7478    2.3771    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7105    3.6452    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7752    0.3594    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9698    0.1263   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0555   -2.9576    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3928    0.1360   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1580   -2.3860   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3510   -3.9186   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0175    0.2562   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 21  3  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905160
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 0.31
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 0.07
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.48
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-4 -0.62
-5 -0.9
-6 -0.56
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 8 cation
-3 3 4 17 cation
-3 7 11 12 hydrophobe
-5 1 2 8 9 10 rings
-6 13 15 16 18 19 20 rings
-6 3 4 8 9 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.2226
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18342726422180744162
-11582403 64 17628321949588257692
-11725454 13 17630580385247701704
-121448 382 18339908343387007341
-12160290 23 18337688476565308263
-12236239 1 17604151527466948990
-12403259 415 17917439722097206060
-12500047 106 18411142398709429244
-12549972 3 17844827909727163218
-12553582 1 18120951756344921423
-12788726 201 18117572926847222987
-13140716 1 18122356932642621083
-13583140 156 18059559313975293194
-13965767 371 17899977127711200376
-14178000 22 18263351500212447061
-14178342 30 18408323272286427074
-14420673 8 18120365463998913226
-15042514 8 18265060313302684115
-15842332 3 17604159219716433556
-16752209 62 18336272318115127055
-16945 1 18337966678740120103
-173720 79 17968091989553636397
-1741750 31 18340491054078677849
-18186145 218 17988377961457841476
-19049666 15 17916602946266483998
-20510252 161 18270974530223142449
-20554085 129 17911767268405539025
-20645477 70 14779539136896094312
-21033648 29 17489584572195499288
-21065201 7 18411993459533085406
-212916 134 18339355258519913824
-21304303 282 18122311680856498511
-22112679 90 17822010934542604868
-22149856 69 17830756270613019473
-22943178 12 17988937656031579780
-2334 1 18265064543955629727
-23402539 116 18269544083134088271
-23419403 2 15478694494701281855
-23557571 272 18201170913705801740
-23559900 14 18271538485889787038
-23598291 2 17531253872201408358
-2748010 2 18120114792215665607
-350125 39 18120957018075159987
-495365 180 17703221790021639574
-573450 72 18186796998221928440
-58807428 26 18189617142141028475
-6049 1 17703250480318800132
-633830 44 14045474405147634024
-7097593 13 17969210166993288666
-7615 1 17749675194085481260
-77492 1 17603592966843406246
-81228 2 18266196082990787291
-84936 182 17694502538027741817
-88987 49 18409457989840276060
-9862522 239 17823689781271237685
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-402.28
-8.22
-3.1
-1.55
-7.02
-0.92
-0.09
--3.13
--2.65
--5.2
--0.41
-2.14
--0.66
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-882.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241680.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241680.sdf
deleted file mode 100644
index f409b1615303bc3090d66fb9c93c1df9686d58a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241680.sdf
+++ /dev/null
@@ -1,244 +0,0 @@
-24905236
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.0772    0.2021    1.0707 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3644    1.0242   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0882    1.3966    0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6820   -0.9860   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3021   -2.9941   -0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0558   -2.9192    0.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8604    0.3632   -2.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3913    2.0330   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5311   -0.3260   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2729   -0.8777    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4286    0.2340    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1483    2.9550   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5268    2.8422    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9963    0.2273    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1790   -2.2645   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8681    0.2767   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5034    0.1698    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4672   -2.3191   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2470    0.2687   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8822    0.1618    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7540    0.2113    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1375    0.3209   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3426    1.5140   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9787    3.6588   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0597    2.3758   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2279    3.5377   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7089    2.1824    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3649    3.5437    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6210    3.4206    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4728    0.3211   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8373    0.1299    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3464   -2.9335   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2773    0.1165    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9090   -2.4025    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0793   -3.9293    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 22  3  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905236
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.07
-2 0.31
-20 -0.15
-21 0.19
-22 0.48
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.56
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 2 4 9 cation
-3 4 5 18 cation
-3 8 12 13 hydrophobe
-5 2 3 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 4 5 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.4014
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18197235654263528537
-10319926 262 18199161002745617352
-11582403 64 16263979790577010328
-11796584 16 18200038335768548182
-12173636 292 18338226055967791693
-12236239 1 17748816441128430418
-12390115 104 18129394709140994585
-12500047 106 18340754966991975176
-12553582 1 18192430994561046403
-12714826 92 18270408298714240459
-12788726 201 18189340224314717659
-13140716 1 18122903390032447579
-14022347 108 18047183339573326643
-15042514 8 18265611164475637907
-15842332 3 17821999913587776210
-16752209 62 18337098051421426739
-16945 1 18339069484723850155
-18186145 218 17917998247886172552
-19049666 15 17918276428591377066
-20510252 161 18271799172744873449
-20645477 70 16343986888607823764
-20693207 138 17774454892088331052
-20871999 31 18340781415500921252
-21065201 7 18342457054200089914
-21618674 53 17894926117432504472
-22182313 1 17632294609980186392
-22907989 373 18188195581418210341
-23366157 5 17826227398326713435
-23402539 116 18269539685050647367
-23557571 272 18201437030090556080
-23559900 14 18130508531752268094
-23598291 2 17676483943503314982
-2748010 2 18194966241126104727
-312425 83 18118151167722716180
-350125 39 18195528095804940803
-458136 41 17980772536892548081
-474 4 16879638322043557724
-57527295 17 17202486584881180516
-59755656 215 18202284684920315231
-59755656 520 17630349457962618377
-6049 1 17774724267804766712
-633830 44 17703219599261836081
-7615 1 17677035919710020768
-77492 1 17676759937964612466
-81228 2 18338792442158423619
-9862522 239 17896587389424020069
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-415.59
-8.82
-3.02
-1.56
-7.11
-0.84
-0.18
--3.02
-1.99
--5.52
-0.32
-2.24
--0.65
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.612
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241681.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241681.sdf
deleted file mode 100644
index 8616aee49583d0c25b468e37d4fbe6298307ac58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241681.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-24905205
-  -OEChem-10052115143D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-   -2.4241   -0.2322    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2290   -0.8247   -0.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3740    1.9809    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6608    3.7145    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6544    3.2234   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0962   -0.7448   -0.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6708   -1.0826    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6654   -2.0941    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9195   -1.9138   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7514   -3.4720    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5169   -3.2191   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3529    1.1272    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0142    1.4478   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3746    0.2036   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0279   -0.0410   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6791    2.7971    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8558   -0.2319    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5678   -0.0873   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9290    3.2559    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2295   -0.4703    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9336   -0.3243   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7845   -0.5187   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0857   -0.6660    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4377   -0.8991    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8885   -0.9286    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4930   -0.3717    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5547   -1.9293    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7906   -2.0074    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9890   -2.1180   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5938   -1.3997   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2476   -4.2027    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7447   -3.8431    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4016   -4.0334   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5854   -3.0926   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4383   -0.1960    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9422    0.0594   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6899    4.0165    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3321   -0.3555   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4069    2.5635   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8541    4.2141   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7035   -0.6376    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1138   -1.0524    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9355   -1.1067   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905205
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-15
-7
-10
-16
-8
-11
-9
-3
-6
-13
-2
-5
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.71
-21 -0.15
-22 0.31
-23 -0.15
-24 -0.15
-25 0.16
-3 -0.57
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.62
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-5 -0.9
-6 -0.62
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 12 cation
-3 3 4 19 cation
-5 1 2 12 13 14 rings
-5 7 8 9 10 11 rings
-6 15 17 18 20 21 22 rings
-6 3 4 12 13 16 19 rings
-6 6 20 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.5929
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.133
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198610052957746378
-10411042 1 18339642373242280247
-1100329 8 18410295805227650681
-11056379 131 18339085895424577574
-11265709 11 18409729608062194915
-11370993 144 16844746226209669675
-11545043 162 18202283559723357354
-12035758 1 18271262534330949577
-12236239 1 17604720958436595788
-12363563 72 18338803441396088727
-12553582 1 18338249270482531427
-12788726 201 18262251022259396186
-13140716 1 18341056302283013193
-13583140 156 17845360077792359750
-13782708 43 17846786174771088830
-14178342 30 18336830775580326966
-14565420 104 17192930592571970673
-14844126 61 18408884019064265339
-15042514 8 18410863127219837129
-15099037 37 18343581836903596390
-15131766 46 15939266631073900261
-15250474 111 18116138988182346794
-15484559 13 13777447206873436518
-15842332 3 17822593632686932196
-16992727 255 18044073698011002005
-17138139 8 17532644835730971010
-17349148 13 17894634764163102682
-1813 80 18200603630119731807
-18222031 100 18271242853899495791
-18927931 339 18413674607968679847
-200 152 17458061573236369254
-20511986 3 17459182997930052012
-20775438 99 16822761852275483035
-21033648 29 17345453935011224272
-21065201 7 18270685251702422006
-21304303 282 17902767710124438485
-2132832 1 18187085087200667492
-21728266 224 18334569127464615194
-23366157 5 17900549179011558381
-23402539 116 18410852157446296846
-23557571 272 18201444623175724508
-23559900 14 18264477550516796593
-314173 85 18342460378336192795
-3178227 256 18263940860927678249
-463206 1 18116993493105596043
-5104073 3 18342173367404958376
-57527293 21 18059860605329909050
-5924683 9 18410005507643984138
-613672 6 18341611581198412983
-6673363 416 18268445693237302916
-7471813 234 18335420235263360476
-7970288 3 18266740362474719743
-9981440 41 17759246189592696225
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.6
-11.22
-3.92
-1.32
-10.06
-2.56
--0.14
--9.36
-1.52
--7.14
-0.5
-1.18
--0.59
--0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1091.26
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241682.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241682.sdf
deleted file mode 100644
index 19499564997734183f145de672d9f5c5f69e54cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241682.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905208
-  -OEChem-10052115143D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.9385    1.0456   -0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6519    1.4022    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2916   -0.9490   -0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9375   -2.9751   -0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5695   -2.9295    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5474    0.1351    0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9535    2.0677   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8721   -0.8706    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0076    0.2309    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1265   -0.3031   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4169    0.2065    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7299    2.9705   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0428    2.8953    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7991   -2.2592   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2613    0.2307   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6560    0.2070   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9613    0.1590    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2158    0.1587    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3480    0.1356    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5290    0.2303   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0965   -2.2854   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3555    0.1590   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9017    0.2061   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8240    0.1317    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9163    1.5604   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7984    3.5412   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6743    2.3783   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5530    3.6847   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1235    3.4633    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8725    3.6079    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2112    2.2493    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8401    0.2675   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3231    0.1390    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7496    0.0981    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1438    0.2675   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9884   -2.8891   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2950   -2.4232    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5612   -3.9402    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5828    0.2239   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2771   -0.7517   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0309    0.0951    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3002    1.0306   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905208
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.11
-11 0.05
-14 0.41
-15 -0.15
-17 -0.15
-18 0.31
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.47
-22 0.17
-23 -0.15
-24 0.14
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.26
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 10 cation
-3 3 4 21 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 3 4 8 10 14 21 rings
-6 6 16 18 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.4116
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17895768283151855290
-10411042 1 18050849906352737118
-10595046 47 18343581859217371617
-10693767 8 18059585638004418182
-12107183 9 17623862219131070369
-12236239 1 17703791384009866699
-12403259 415 17748825194519764533
-12616971 3 18060417993643313727
-12730499 353 18335989752079261273
-13009979 54 17344633621769581042
-13140716 1 18338797940049177250
-13533116 47 18342740706593188505
-13631057 29 17840857796688541631
-13836976 161 18343585131407620502
-13911987 19 18120387693989981724
-13955234 65 18411412904329369842
-14170010 4 18411697682626378744
-15375358 24 17749105621229127041
-15961568 22 16733272355913187028
-17138139 8 17557113376306829367
-17818456 19 17271176310516215817
-17844677 252 18337113367686384581
-1813 80 17914347779599632102
-1979834 28 18114744940102154556
-200 152 18272367521451066971
-20369508 70 17968651610733544810
-20511986 3 17632279177788509281
-20554085 129 17774147050830124064
-20600515 1 16081652291685996405
-20612939 158 18412546500453512253
-20645477 70 18335421248812422874
-21033648 29 17748819701177569317
-21065201 7 16587749728439129091
-22149856 69 18263943154239085339
-2255824 54 18342743988175315758
-23557571 272 17095526154256156471
-23559900 14 16660369151649917330
-239999 70 18114180826296426442
-25147074 1 17917163696933146465
-3004659 81 17775287131742667551
-312423 11 18130799905816472705
-42630746 31 18413668020042196170
-4340502 62 18341045319444592410
-46194498 28 18259985950748288461
-474 4 18270399515938955128
-495365 180 18408320016785593592
-5281201 14 18260547775452186413
-6025842 7 18411983572149000870
-6034566 193 17828494896166588676
-6327066 14 17973729366100854948
-70251023 43 18268996384171626426
-7471813 234 18059290955575724464
-8272917 22 18412266124977795597
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.02
-12.23
-2.78
-1.33
-13.84
-0.54
-0.09
--2.96
--1.74
--6.56
--0.25
-1.01
--0.49
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.677
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241683.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241683.sdf
deleted file mode 100644
index e2f7c26ea8db7c857dfa78140b94500e1b6d890f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241683.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-24905216
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -7.0254    0.1265   -0.1530 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9475    1.0456    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6606    1.4024   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3010   -0.9492    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9462   -2.9751    0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5778   -2.9291   -0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5409    0.1357   -0.8892 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9629    2.0675    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8806   -0.8704   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1354   -0.3031    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0160    0.2312   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4091    0.2071   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7426    2.9701    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0491    2.8953   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8075   -2.2591    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2507    0.2309    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9567    0.1596   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6458    0.2074    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2087    0.1594   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3437    0.1363   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1056   -2.2855    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5161    0.2307    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8892    0.2065    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3463    0.1594    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9260    1.5600    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8111    3.5410    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5663    3.6842    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6895    2.3777    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1294    3.4635   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2149    2.2495   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8791    3.6077   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8269    0.2674    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3207    0.1394   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7479    0.0989   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9977   -2.8893    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1284    0.2677    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2869   -2.4227   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5694   -3.9399   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5663    0.2243    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 10  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905216
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.11
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-19 0.31
-2 0.31
-20 -0.15
-21 0.47
-22 -0.15
-23 -0.15
-24 0.49
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.62
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 2 4 10 cation
-3 4 5 21 cation
-3 8 13 14 hydrophobe
-5 2 3 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 4 5 9 10 15 21 rings
-6 7 18 19 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.7218
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263369238923531244
-10411042 1 18050285861182648810
-10554248 39 17774156787510525293
-10670039 82 16199889292375608297
-10912923 1 17917715704037429705
-12035758 1 18262779827966074234
-12107183 9 17623017794169257473
-12236239 1 17703788098264933115
-12390115 104 17907023120977538772
-12403259 118 17773881909133835961
-12403259 415 17894344458664696157
-12596602 18 18131351947233379075
-12616971 3 18059848455136207567
-12670546 56 18343304734857980641
-12730499 353 18335990855938655832
-12788726 201 17203619172737808137
-13140716 1 18337945814179399458
-13533116 47 18412265025872317161
-13583140 156 18271249447364969489
-13955234 65 18410569583311302058
-14341114 328 17989492926831642139
-14386348 63 17530971241868282963
-14739800 52 16916487264399838648
-14790565 3 17684945986775755132
-14955137 171 18200320910051151462
-15142526 21 17913480526485987144
-15238133 3 16988567861950086195
-15342168 16 18263365961267236012
-15475509 35 16733529530391717434
-15880784 105 18408606972536394627
-15961568 22 16298959761172755540
-17844677 252 18336831892593622797
-1813 80 17914063006130262070
-18785283 64 18260550039485195108
-1979834 28 18041282170161639844
-200 152 18341326691906512299
-20157964 124 18410012139748585829
-204376 136 18264773327528835564
-20600515 1 16009035046377164909
-20645477 70 18334290942168907662
-20739085 24 18335994098913849076
-21033648 29 17895183399027378389
-21065198 48 18273220772771185361
-21065201 7 16443343126884876155
-21344244 78 17987503845555852384
-22079108 93 18199189675235342377
-22122407 14 18129957693443715761
-2255824 54 18341894070008366566
-23557571 272 17022901203533409621
-23559900 14 16660652829607286222
-23845131 108 18265330797267849218
-239999 70 17748828518565800384
-25147074 1 17916852616767866071
-3178227 256 18335141969228859906
-3633792 109 18337383843842180527
-38570 142 18129115579084636500
-4340502 62 18411420656824434115
-4409770 3 15464419040947518239
-458136 41 18336270136762052268
-474 4 18199183061049432376
-495365 180 18409727387300242128
-5104073 3 18410290358602250579
-57527293 21 17096077134109498896
-6034566 193 17755871057945872932
-621550 34 18113613491091705901
-633830 44 17987519397844037660
-7495541 125 17822013073589363714
-77492 1 17775558732552582894
-8272917 22 18412547595675350213
-8988823 20 18408322159990117711
-9981440 41 15762148695542898584
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-12.51
-2.77
-1.33
-15.13
-0.53
--0.07
--2.97
-1.58
--6.6
-0.24
-1.02
--0.49
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1032.722
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241684.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241684.sdf
deleted file mode 100644
index 8968634029edf91d74bffd6f4921d74a6b96661d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241684.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24905163
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    1.0125   -1.0248    1.4698 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3768    1.4451   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0182    1.1572    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7093    1.3916    0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5103   -0.6773   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3035   -2.7851   -0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9384   -2.9528   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9583    2.2502    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0907   -0.8171   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3017   -0.1484   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1499    0.1855    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3062    0.0018    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9866    2.8710    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6731    3.3142   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5949    0.2754   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2515    0.6327   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1168   -2.1852   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6107   -0.6370    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8345    0.6948   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8193   -1.1340    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4107   -2.0050   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0352    0.2036   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0253   -0.7007    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3003    0.6442   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9549    1.8389   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0290    3.3380    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1991    2.1105    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7636    3.6399    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7033    3.7981   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4436    4.0923   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6612    2.8708   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0075    1.3259   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8328    1.4041   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8210   -1.8425    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3435   -2.5171   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9560   -1.0868    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0386   -2.5322   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0021   -3.9444   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2171    0.2255   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 17  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905163
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-15
-4
-14
-6
-3
-13
-12
-2
-7
-11
-10
-9
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.08
-10 0.11
-11 0.29
-12 0.04
-16 -0.15
-17 0.41
-18 0.04
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.47
-22 0.09
-23 -0.15
-24 0.42
-3 0.31
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.06
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 21 cation
-3 8 13 14 hydrophobe
-5 1 12 15 16 18 rings
-5 3 4 9 10 11 rings
-6 15 18 19 20 22 23 rings
-6 5 6 9 10 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.6524
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.16
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17980759660771115911
-10595046 47 18335137639822450582
-10912923 1 18187641397535166216
-11056379 131 18272090530241086183
-11273773 42 17969237788165554284
-11315181 36 18334856156092275004
-11796584 16 17988365858963142958
-12107183 9 17902783068753175114
-12236239 1 18113614590508420146
-12390115 104 18059583430106079113
-12403259 415 17561359599954948848
-12616971 3 17749946666499779090
-12788726 201 18338514243968109363
-12954195 1 18272934925243343551
-13140716 1 18197775708294563979
-13167823 11 18334852823123988746
-13583140 156 17417513762194963674
-14251757 5 18267867366219266790
-14294032 229 18270962342013687689
-14508225 48 18197764695919289549
-14528608 73 18187928426231709524
-14790565 3 18259988154589009916
-15042514 8 18268427013928484415
-15250474 111 18334562543549230786
-16752209 62 18269817805663297763
-17844677 252 18201439220492066176
-1813 80 13901366905036786944
-19427546 20 18335419093250394053
-20101258 96 18263091075128878209
-20511986 3 18041543794094465188
-20871999 31 18343300379154201554
-21033648 29 16630232650313029802
-21033650 10 18265358156583791572
-21065198 48 18333445431065639650
-21267235 1 18266462186449019703
-21756936 100 17895486877015869696
-22907989 373 18190717814021748405
-2297311 6 18130793407557301495
-23081809 10 18040435499891461180
-23175994 123 16415199013416159290
-23402655 69 18333168358709865240
-23557571 272 17989496220528336692
-23559900 14 18200584938126582608
-24771293 8 18187650267408504852
-25147074 1 18114454592350075594
-268830 7 17168136807138477744
-34797466 226 17774728679443203996
-350125 39 18411135836284588161
-4214541 1 18412259527982037632
-474 4 17313669356018026252
-497634 4 18334009514526443765
-5104073 3 18334008376824282344
-543368 44 18114747139499462380
-559249 180 18338508630556551610
-573450 72 18337380578633327250
-57527295 17 16342855413706719501
-59755656 520 17345492404901497331
-6327066 14 18117552930218627613
-633830 44 17604150329266266106
-7808743 9 18339361859805695481
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-466.98
-13.12
-3.04
-1.22
-14.73
-0.38
-0.28
-4.55
--2.64
--5.67
--0.38
-0.73
-0.24
--2.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1026.347
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241767.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241767.sdf
deleted file mode 100644
index 2e2c00750fc567bacd5de5aeea7b543d62234ff7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241767.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-24905149
-  -OEChem-10052115153D
-
- 60 65  0     0  0  0  0  0  0999 V2000
-    3.3502    2.0078   -1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2115   -0.1718    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9801    1.0455    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5715   -0.6330    1.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7000   -0.9565    1.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6681    0.1317    1.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3163   -2.7659    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2317   -3.9309   -0.9186 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3495   -3.0239   -1.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5465   -0.1503    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8233   -0.0148    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0942    0.0294   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6240   -1.8084    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1047    1.1148   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0403    2.1306    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8432   -1.8135   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8606   -0.9468    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4387   -0.5927    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2554   -0.0027   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3822    2.4300   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7266   -0.0878   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8063   -1.9630    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1364   -2.9259   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7896    2.8882    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1890   -1.0208   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9657   -2.0000    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5764    1.0073   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5266    3.4870   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6312    1.6355   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1191    3.9453    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8593   -0.3785    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8400    0.6928   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7773    4.2447    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0780   -3.7905   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1056    0.1117    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0862    1.1830   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2190    0.8924   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2097    0.7582    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6592   -0.9241    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6424   -2.7370    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3187    2.6957    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0989   -1.0699   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6923   -2.7936    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8047    1.0259   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7169    2.0014   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5140    0.7683   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0453    3.7323   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3975    2.1050   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8959    0.5935   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2864    1.5852   -2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3082    4.5406    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7742   -0.9875    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9664    0.9287   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4835    5.0690    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6242   -4.6127   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0420   -2.2907   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5222   -3.8496   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1744    1.7910   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1870    1.2771   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9505   -0.7218    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 35  1  0  0  0  0
-  2 60  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 13  2  0  0  0  0
-  7 34  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 34  2  0  0  0  0
-  9 23  1  0  0  0  0
-  9 56  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 24  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 22  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 28  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 31  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 36  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905149
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-10
-109
-58
-33
-116
-62
-91
-123
-117
-111
-63
-8
-134
-74
-129
-114
-50
-82
-81
-89
-103
-115
-86
-80
-19
-39
-131
-118
-66
-76
-45
-120
-122
-94
-44
-60
-141
-99
-64
-132
-51
-79
-95
-72
-48
-97
-29
-13
-140
-59
-107
-3
-92
-54
-73
-119
-100
-87
-46
-78
-15
-77
-61
-47
-136
-90
-70
-142
-108
-26
-125
-16
-113
-124
-2
-25
-133
-98
-55
-139
-126
-57
-110
-138
-14
-30
-49
-69
-83
-102
-112
-67
-32
-85
-27
-9
-93
-65
-137
-1
-121
-130
-71
-5
-135
-52
-20
-75
-104
-68
-101
-38
-53
-40
-56
-128
-43
-41
-34
-18
-31
-84
-24
-7
-127
-35
-88
-36
-28
-96
-23
-6
-42
-105
-21
-106
-22
-17
-12
-37
-11
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 0.32
-11 0.45
-12 0.09
-13 0.11
-14 0.54
-15 0.12
-17 0.18
-18 0.23
-19 -0.14
-2 -0.53
-20 -0.14
-21 0.05
-22 -0.15
-23 0.41
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-28 -0.15
-29 0.14
-3 -0.24
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.47
-35 0.08
-36 -0.15
-37 -0.15
-4 0.31
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-47 0.15
-5 -0.63
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.71
-60 0.45
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 donor
-1 6 acceptor
-1 9 cation
-1 9 donor
-3 4 7 13 cation
-3 7 8 34 cation
-5 4 6 13 16 18 rings
-6 12 17 19 22 25 26 rings
-6 15 20 24 28 30 33 rings
-6 21 31 32 35 36 37 rings
-6 3 5 11 12 14 17 rings
-6 7 8 13 16 23 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05BD0000000A
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.5623
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.282
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18191047667779483396
-11513181 2 17840866274610982311
-11578080 2 17986097742178057072
-11621639 179 18261104171528834853
-12156800 1 17907602236417196980
-12788726 201 18339930316402802512
-13636023 20 17984422116770068640
-14068700 675 17917990573075455785
-14955137 171 18408889559745903459
-15183329 4 18341336621264187206
-15297060 5 17985261868528168745
-19319366 153 17822284682810178258
-20465049 17 18334297595395119835
-20775438 99 17264083705030026215
-21285901 2 18129391410104626598
-21987440 362 15620083684319874801
-22440779 20 16955943363200349330
-23559900 14 17845366803462914336
-23576562 1 18264201577878431005
-24893992 56 18272653455553169345
-3027735 51 18126851495241880612
-3178227 256 18338812182113193427
-340366 18 18340204193197309591
-463206 1 18411979199714375614
-5265222 85 18188216493192429732
-70251023 43 17761779867640421826
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-714.84
-13.2
-4.65
-1.74
-3.34
-0.84
-0.1
--3.46
-3.6
-0.61
-0.21
--0.41
-0.57
--0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1615.212
-
-> <PUBCHEM_SHAPE_VOLUME>
-371.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241768.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241768.sdf
deleted file mode 100644
index 9501736a2c1171ed3fb1539cf978a79a3002d226..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241768.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-24905318
-  -OEChem-10052115153D
-
- 37 40  0     1  0  0  0  0  0999 V2000
-    5.8902    1.0601    0.3976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8680    3.4058    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1579    1.0278   -2.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0188    0.2542    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8290    0.8786    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9247   -1.9721   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1604   -3.6421   -0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1593   -3.0848   -0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2987    1.0647    0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.7649    1.5604   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2064    2.3758    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0727    2.9021   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9161   -1.0936    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5611   -1.3717    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0546   -0.1168    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4666    0.1695    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1931   -2.7015   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1488    0.4652   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1511    0.1506    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4478   -3.2249   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5155    0.7422   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5179    0.4273    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2001    0.7231    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0106    0.3773    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8503    1.7171   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5421    0.8898   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1810    2.6387    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4702    2.3624    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0916    2.7985   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6623    3.6191   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6158    0.4797   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6340   -0.0787    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1965   -4.0032   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9018   -2.4068   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3830   -4.0625   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0373    0.4081    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5194    0.9926   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905318
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-11
-17
-16
-14
-19
-5
-2
-18
-7
-4
-20
-10
-6
-13
-12
-15
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-11 0.28
-12 0.28
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.56
-20 0.47
-21 0.08
-22 -0.15
-23 0.18
-3 -0.53
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.45
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 13 cation
-3 6 7 20 cation
-5 2 9 10 11 12 rings
-5 4 5 13 14 15 rings
-6 16 18 19 21 22 23 rings
-6 6 7 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.3998
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18270138819929678601
-10411042 1 17762896967238616771
-105312 117 18410292475968379580
-11725454 13 16914212323059483232
-11796584 16 18343590616988218670
-11833330 49 18121775299169894875
-12107183 9 18191574269397941098
-12173636 292 18410852157388099261
-12236239 1 17750506446588195426
-12422481 6 17826492406957305146
-12500047 106 18413383246504215544
-12553582 1 18049725418878010411
-12788726 201 18045508757314727962
-13140716 1 17978794833122573523
-13583140 156 17845926433781122626
-14178342 30 18337378440140611962
-14508225 48 17910097342371478639
-14713325 29 18409171042927810059
-15042514 8 18265338502555462947
-15463212 79 18261386784607737240
-15842332 3 17895468224268081226
-16752209 62 18338506564260498778
-16988056 13 16605461451834817500
-1741750 31 18411700958837203609
-17818456 19 18264195929838252344
-18785283 64 17759819043750575665
-20510252 161 18199750404558660195
-20645477 56 18341618134990796216
-20739085 24 16256464358672251683
-21033650 10 18191048835968220380
-21065201 7 18342460387358397314
-21524375 3 18260546680362067697
-22149856 69 18121515553604834417
-2255824 54 17764024667136851503
-22907989 373 18337387274597942959
-23366157 5 17972599875252822667
-23557571 272 18129665334866674592
-23559900 14 18130795538789202942
-23598291 2 17822290232165841238
-2748010 2 18267033769217932795
-283562 15 18340200916348519355
-3091708 16 9342147339197507699
-458136 41 18124609578432988241
-469060 322 18337687407424368401
-474 4 18050279272443665457
-559249 180 18408880729610017586
-57527295 17 17131280043219054580
-59755656 520 17773057309366294097
-6327066 14 18261382304825712837
-633830 44 17772755974477111025
-7615 1 17895466046556332924
-77492 1 17750226066754233778
-7808743 9 18410013256171570800
-81228 2 18124879212111147323
-84936 182 17840860785616364937
-9862522 239 18040988493224779365
-9981440 41 18337105649424198401
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-438.56
-8.88
-3.93
-1.22
-9.79
-2.36
-0.15
--6.46
-0.42
--5.4
-0.46
-0.87
--0.64
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-963.85
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241769.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241769.sdf
deleted file mode 100644
index 5ecf561d452972777c00bbc276054e62f711fe4f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241769.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-24905304
-  -OEChem-10052115143D
-
- 41 44  0     1  0  0  0  0  0999 V2000
-   -6.1951    1.6423    0.1112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0878    1.9704   -2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7413    1.9538    0.7692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5281   -0.0738    0.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3986    0.6553    0.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2787   -2.2645    0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4412   -3.6082   -0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8024   -2.8027   -0.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4053    1.5025    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.6594    0.8832   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7691    1.7392   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8255    0.5216    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3074    2.5678   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3429   -1.3203    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0056   -1.4139    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5317   -0.1663    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9009    0.2742    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4502   -2.6111   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3503    0.9180   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7767    0.0564    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7318   -3.3763   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6755    1.3439   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1019    0.4825    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5512    1.1261    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7399    2.3701    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7661    0.8856   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0122   -0.1522   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5474    1.1030   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3816    2.3890   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5925    1.0019    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4922   -0.3263    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4013    2.5743   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9687    3.6070   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3075    1.1419    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6679    1.0878   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4420   -0.4445    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4186   -4.1950   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4893   -2.0785   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0834   -3.6886   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7722    0.3052    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3417    2.0289   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905304
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-19
-25
-10
-21
-6
-23
-7
-29
-28
-20
-9
-24
-11
-17
-14
-16
-22
-5
-26
-27
-12
-2
-8
-18
-13
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-12 0.26
-13 0.27
-14 0.11
-16 0.23
-17 0.05
-18 0.41
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.47
-22 0.08
-23 -0.15
-24 0.18
-3 -0.9
-34 0.36
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 0.31
-40 0.15
-41 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 14 cation
-3 6 7 21 cation
-5 3 9 10 11 13 rings
-5 4 5 14 15 16 rings
-6 17 19 20 22 23 24 rings
-6 6 7 14 15 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.413
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340777017085489216
-10498660 4 18341049709154759832
-105312 117 18339363066954931556
-11796584 16 13110960894618932557
-12403259 118 17676762175595730800
-12422481 6 17895458264334087924
-12633257 1 14345797197059562148
-12730499 353 18411709763920924827
-12788726 201 17689721183065318262
-12895836 83 18264216988000100948
-12895837 130 17609795441334388668
-12969540 114 18413387661272205412
-13140716 1 18342167852324591306
-13540713 5 18267564936213319530
-13583140 156 17096908197064330314
-13911987 19 18340492252359300857
-1454969 45 18264775548744547251
-14747281 78 17906189356024386789
-15342168 16 18411135818861976309
-15961568 22 17748834003260877549
-16752209 62 18125993017485159730
-17134986 127 18410575102454858374
-17980427 23 17530970241235621749
-1813 80 17198270967106571886
-18785283 64 18264203617376388386
-19784866 34 18343302578288454440
-204376 136 18412543223556911403
-20645477 70 18267861675687825475
-20871999 31 18056202612191691148
-21641784 216 18192419999550037119
-2255824 54 18056758728398990035
-23559900 14 17605839105626919051
-25147074 1 18340750616190799290
-283562 15 17981034533549532186
-3057174 1 18272368659475450462
-3729539 64 18125186873909799958
-38570 142 17344097145968062641
-45377200 153 15697421357365963365
-458136 41 18342464707431040843
-46194498 28 18192991518163348821
-469060 322 18046635765824403491
-53917941 68 18198616821298274376
-57527293 21 18114188523379020323
-57527585 21 18189877765595564173
-59755656 520 17560261213703887907
-6034566 193 18335986483757193149
-6327066 14 18336263547903068252
-633830 44 17704078412158102696
-6669772 16 18272380763173208510
-7808743 9 18263927820699916324
-9862522 239 18114173185470563836
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-460.02
-11.17
-3.62
-1.37
-2.71
-3.7
--0.14
--12.81
--1.38
--2.52
--1.3
-0.22
--0.53
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1003.423
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241770.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241770.sdf
deleted file mode 100644
index ba31891dd76e30bc62ff3f9396a84ef83ccd534f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241770.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-24905305
-  -OEChem-10052115143D
-
- 41 44  0     1  0  0  0  0  0999 V2000
-    6.2063    1.6338   -0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1010    1.9613    2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6251    1.8515    1.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5211   -0.0631   -0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3900    0.6636   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2763   -2.2540   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4413   -3.6038    0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8042   -2.8037    0.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3964    1.5156   -0.3692 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.7363    2.1112   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7079    0.8802    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8179    0.5365   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5402    2.2358    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3385   -1.3112   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0099   -1.4087   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5387   -0.1612   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9088    0.2759   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4522   -2.6082    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7316   -3.3682    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3604    0.9158    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7836    0.0589   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6866    1.3387    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1098    0.4816   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5612    1.1215   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6833    2.3382   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2633    1.4646   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5881    3.0860   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2044   -0.0918    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8167    0.7509    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5807    1.0236   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4902   -0.3051   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9220    3.2509    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3992    1.5558    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0895    2.6750    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6788    1.0851    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4201   -4.1858    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4473   -0.4391   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4926   -2.0805    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0833   -3.6912    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7791    0.3050   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3553    2.0199    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905305
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-24
-25
-30
-18
-9
-23
-20
-8
-29
-17
-31
-26
-13
-4
-27
-21
-28
-2
-7
-22
-15
-12
-5
-14
-16
-19
-3
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-11 0.27
-12 0.26
-13 0.27
-14 0.11
-16 0.23
-17 0.05
-18 0.41
-19 0.47
-2 -0.53
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 0.18
-3 -0.9
-34 0.36
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 0.31
-40 0.15
-41 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 14 cation
-3 6 7 19 cation
-5 3 9 10 11 13 rings
-5 4 5 14 15 16 rings
-6 17 20 21 22 23 24 rings
-6 6 7 14 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.9122
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18335710407422602133
-10493431 412 18335707139226491077
-1100329 8 18264765450638650746
-11796584 16 18411140252070163758
-12107183 9 18261379011381439888
-12390115 104 18411145761304935309
-12403259 118 17313109644222572685
-12422481 6 17750219336445490098
-12623949 98 13118285824151461304
-12633257 1 18263064643958543700
-12788726 201 17757001359993467063
-13140716 1 18261950735289161867
-13540713 5 18265313080549248167
-13878862 14 17758100511704444445
-13965767 371 18042106700892641172
-14178342 30 18262234542269252510
-16992727 255 12534251601670381203
-17913733 40 18337968787558318507
-18785283 64 18043252344685087122
-19784866 34 18411981321723404573
-204376 136 18335704910360023437
-20510252 161 18122341551742287059
-20739085 24 17899147022238709957
-21033648 29 18337382756092971893
-21756936 100 18342454863349998709
-21796203 349 17400385355652724043
-22079108 93 18342744018345503825
-22182937 141 18341895250776109409
-22224240 67 18408893923691424505
-23557571 272 18269560610136510276
-23558518 356 17900265504647224972
-23559900 14 18411984681199947460
-23845131 108 18334579006506711187
-25147074 1 18336528461491192647
-283562 15 18120365716753000139
-2838139 119 17418372476065116976
-3380486 145 17119720112735287559
-38570 142 18130239150760235433
-427121 178 18337118869000991703
-458136 41 18263087613142494895
-469060 322 18187652466024583875
-495365 180 18117835496037026141
-5104073 3 18333449828743197938
-5265222 85 18049456022493321318
-57527295 17 17917705825391414814
-57527585 21 17624683948906170268
-58807428 26 18187356615001413162
-59755656 520 18411136930820468054
-633830 44 18273209781322322541
-6442390 28 18336838536791958927
-7226269 152 18201718449243306432
-7808743 9 18262523705564730772
-81228 2 17972315393513979719
-9658208 31 18338532883809409487
-9862522 239 17894619349509192317
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-460.02
-11.26
-3.59
-1.35
-2.32
-3.87
--0.15
--12.84
--1.34
--2.39
--1.18
-0.3
--0.56
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1003.76
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241771.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241771.sdf
deleted file mode 100644
index 45e673fcb5007aea7bc005a94f7395bd5feb65bb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241771.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-24905237
-  -OEChem-10052115153D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    3.8048    0.2709   -2.0955 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4428    1.0267    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1523    1.4040    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7794   -0.9902   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3903   -2.9951   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0074   -2.9116    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3242    0.2333    0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4778    2.0327   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6147   -0.3254   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3448   -0.8730    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4888    0.2427    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3639    2.9171   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4786    2.8814    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9509    0.2412    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2535   -2.2608    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7025    0.2574   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5927    0.2232    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5658   -2.3237   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0960    0.2555   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9861    0.2212    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7378    0.2373    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1651    0.2352    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4404    1.5097   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2038    3.6178   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3717    2.3097   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4375    3.5022   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5684    2.2485    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3210    3.5813    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5567    3.4652    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2177    0.2709   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0211    0.2098    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4558   -2.9419   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4717    0.2068    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8562   -2.3913    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0139   -3.9225    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 22  3  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905237
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-6
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.19
-2 0.31
-20 -0.15
-21 0.07
-22 0.48
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.56
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 2 4 9 cation
-3 4 5 18 cation
-3 8 12 13 hydrophobe
-5 2 3 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 4 5 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.4156
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268997492701009153
-10319926 262 18270663334869062824
-10411042 1 17978226394275281219
-105312 117 18189890925090093317
-11315181 36 18187924023800592696
-11582403 64 16551370131244681945
-11796584 16 18270683061633377078
-12107183 9 18046898282915255050
-12236239 1 17748821947276490714
-12390115 104 18200606791363491377
-12500047 106 18412537691828905568
-12553582 1 18192434297512216299
-12788726 201 18192164891002853447
-13140716 1 18122629615921555611
-13583140 156 17988914587904696382
-14386348 63 17632303418868693054
-14508225 48 18195230334333193781
-15042514 8 18265335204126210971
-16752209 62 18336536196853438451
-16945 1 18410853300413934547
-17844677 252 18340771541777568944
-19049666 15 17917438587761720114
-200 152 16660634194023516774
-20510252 161 18271524290548243313
-20645477 56 18412265012750441137
-20645477 70 16343430505627743308
-21033648 29 17346585388242325880
-21065201 7 18412825794124971698
-22907989 373 18261102011391620701
-23175994 123 17060346257523363888
-23402539 116 18340479071051402447
-23557571 272 18273497896772146608
-23559900 14 18201724990810391670
-23598291 2 17748830743437987700
-2748010 2 18194129512809015727
-283562 15 18411976988518316363
-4214541 1 18410853270175090272
-474 4 16880482755553126756
-5104073 3 18410005508261033538
-5265222 85 18198913681639364446
-559249 180 18335694997797375266
-573450 72 18333723624787485130
-57527295 17 16916213361070590233
-59755656 520 18200595779104195945
-6049 1 17917434275582997696
-6327066 14 18043238051382502157
-77492 1 17676483969056840842
-81228 2 18338518663794742841
-9709674 26 18272939323321880350
-9862522 239 17823410496822858573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-415.59
-9.73
-3.02
-1.2
-11.92
-0.81
-0.17
--3.12
--0.04
--5.77
-0.02
-0.77
--0.57
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.584
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241772.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241772.sdf
deleted file mode 100644
index 5effc1ef14975f9e07596fdb4bda957a71f1f63f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241772.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-24905341
-  -OEChem-10052115153D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -2.2636    1.0211   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9751    1.4093    0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5855   -1.0072   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1795   -3.0005   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2047   -2.8969    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2277    0.2819   -1.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4491    0.2990   -0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3074    2.0184   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4251   -0.3326   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1498   -0.8695    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3019    0.2535    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2339    2.8907   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2814    2.8803    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1390    0.2642    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0476   -2.2566    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8330    0.2643    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3613   -2.3390   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8765    0.2731   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2234    0.2732    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8676    0.2818    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2908    0.2913   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2667    1.4874   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3126    3.4831   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0807    3.5842   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2610    2.2738   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3620    3.4724    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3423    2.2560    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1292    3.5734    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3045    0.2566    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2471   -2.9647   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3952    0.2725   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0650   -2.3693    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2338   -3.9077    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7730    0.2732    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 21  3  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905341
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 0.31
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 0.47
-18 0.16
-19 -0.15
-2 -0.71
-20 0.38
-21 0.48
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.56
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 1 3 9 cation
-3 3 4 17 cation
-3 8 12 13 hydrophobe
-5 1 2 9 10 11 rings
-6 3 4 9 10 15 17 rings
-6 6 14 16 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.8254
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.1
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268999695940117185
-10319926 262 18270098194503549544
-10411042 1 17906172102908967787
-10493431 412 18269285569126687313
-105312 117 18189046504291352957
-10616163 171 18410012169470926794
-11315181 36 18187644752210702612
-11582403 64 16766701778383870840
-11796584 16 18342459185037014990
-12107183 9 18046619007035626874
-12236239 1 17676483977852575158
-12390115 104 18200044940742349697
-12500047 106 18412258415959878908
-12788726 201 18192731143812408295
-13140716 1 18122631814886756387
-14508225 48 18195233637094472669
-15042514 8 18193562387810435227
-16752209 62 18336813273751970011
-167882 2 17902784163927539607
-16945 1 18410854404162520295
-17844677 252 18340774840402155352
-19049666 15 17988651756911707566
-200 152 16443335516297851166
-20510252 161 18343301513326404329
-20645477 56 18411704261735892257
-20871999 31 18411699906992228576
-21033648 29 17346305017172482536
-21065201 7 18411976979843693490
-21279426 13 18199757951613291014
-21426921 1 18409448115425541133
-2297311 6 18341340001709586206
-23175994 123 17060065882184900960
-2334 1 18338515214999547727
-23402539 116 18340482369491340311
-23419403 2 17129279121557380969
-23493267 7 18272367551447221032
-23557571 272 18272938241079714148
-23559900 14 18269831077127891336
-23598291 2 17749397013480328236
-2748010 2 18193849137270079863
-283562 15 18411416241798721835
-350125 39 18410576193097106769
-4214541 1 18410856573105180524
-5104073 3 18409726236686876722
-559249 180 18336260146879553538
-573450 72 18333722525386640186
-57527295 17 16987990575274614905
-59755656 215 18342176652807246823
-59755656 520 18129104433475457873
-6049 1 17988073525554493888
-6327066 14 18042959879145971413
-633830 44 17699008388307581181
-77492 1 17676202498448937496
-81228 2 18338239387793827921
-84936 182 17623842432032744721
-9709674 26 18272097097509995014
-9862522 239 17823691976041782509
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-397.3
-9.44
-3.12
-1.03
-14.09
-0.88
--0.05
--3.37
-0.37
--5.55
-0.03
-0.17
--0.55
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-871.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241773.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241773.sdf
deleted file mode 100644
index 48a0a91f2abdbbe84b3b3f5fbe08475a5cdadb09..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241773.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-24905155
-  -OEChem-10052115163D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.7623    0.8165    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5256    1.0253   -0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2349    1.4074   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8575   -0.9961    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4610   -2.9953    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0760   -2.9026    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5646    2.0271   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6936   -0.3271    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4208   -0.8697    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5673    0.2490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5022    2.8599   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5190    2.9275    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8739    0.2529    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3253   -2.2568    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5793    0.2227   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5634    0.2856    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6637    0.2576    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9741    0.2252   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9583    0.2877    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6397   -2.3285    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1178    0.2594    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8948   -0.4277   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5266    1.5007   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5785    3.4463   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3461    3.5561   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5433    2.2154   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5960    3.5165    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5720    2.3315    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3633    3.6250    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0565    0.1991   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0283    0.3079    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4979    0.2139   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4783    0.3089    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5288   -2.9499    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7870   -2.3792    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0517   -3.9132    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0752    0.2829   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3502   -1.2995   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8512   -0.7823   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905155
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-8
-3
-5
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.09
-18 -0.15
-19 -0.15
-2 0.31
-20 0.47
-21 0.42
-22 0.06
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 20 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 17 18 19 rings
-6 4 5 8 9 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.2255
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268157457248546041
-10319926 262 18269817810437904544
-10411042 1 17905890628074681987
-105312 117 18188482454952884925
-11315181 36 18187080698345184628
-11796584 16 18270124509731748374
-12107183 9 18046336432436479722
-12236239 1 17603581958694637154
-12390115 104 18270973332191244953
-12403259 415 18060421335244096408
-12500047 106 18411695465864013324
-12616971 3 16950562165206170032
-12788726 201 18191885619402387919
-13140716 1 18122069964513554115
-13583140 156 17989479749834801460
-14294032 229 18262514781234775565
-14508225 48 18194951062722159301
-14790565 3 17621330038961781281
-15042514 8 18193283107693881619
-16752209 62 18336252527180101043
-167882 2 17830164719606073711
-16945 1 18410292549547065763
-17844677 252 18340493356719407104
-200 152 16370997546694613622
-20510252 161 18343021129392693145
-20554085 129 18055887949744514409
-20645477 56 18410860927864590437
-20645477 70 16773804667202902660
-21033648 29 17489294300967400640
-21065201 7 18411415129338596426
-21279426 13 18199756852006704686
-22224240 67 18269848536703161321
-2297311 6 18340214097286282174
-23175994 123 17203336636603540200
-23402539 116 18340199799561752231
-23493267 7 18272086067722333200
-23557571 272 18272376386263806132
-23559900 14 18341891956763001112
-23598291 2 17749398117181395844
-2748010 2 18193286187422160087
-283562 15 18411415138097628315
-312423 11 17896335772917298868
-34797466 226 18058183889580776180
-350125 39 18409732880690215353
-4214541 1 18410856568683580204
-5104073 3 18410853231699681450
-5265222 85 18198637695525369798
-559249 180 18335699395843899154
-573450 72 18260820506318327514
-59755656 215 18413109446508008151
-59755656 520 18200320896854792457
-602551 16 18410855499426608162
-6327066 14 18042395829839145429
-633830 44 17771064887213238173
-77492 1 17603583049415785848
-81228 2 18337677533167836865
-9709674 26 18271814518642286734
-9862522 239 17822846455931874373
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-10.6
-3.01
-1.12
-13.92
-0.82
-0.03
--3.07
-0.51
--5.81
--0.03
-0.59
--0.53
-0.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-921.497
-
-> <PUBCHEM_SHAPE_VOLUME>
-229.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241774.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241774.sdf
deleted file mode 100644
index c28a44e3e872f4d3c850e60eb0da982ba423329b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241774.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24905218
-  -OEChem-10052115163D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -2.6329   -1.0374    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3489   -1.3992   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9760    0.9626    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6136    2.9829    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2479    2.9277   -0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7609   -0.2626    1.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8362   -0.1662   -0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6520   -2.0552    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8146    0.3119    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5586    0.8742   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6997   -0.2307   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7238   -0.2122   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4257   -2.9615    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7519   -2.8797   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4793    2.2626    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5755   -0.2449    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2605   -0.1641   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9599   -0.2303    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5045   -0.1815   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6445   -0.1491   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7749    2.2981    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0902   -0.2465    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6202   -0.1991    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6117   -1.5439    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4973   -3.5361    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2514   -3.6723    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3624   -2.3714    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8361   -3.4513   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9221   -2.2311   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5843   -3.5888   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1565   -0.2826    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6212   -0.1377   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0521   -0.1112   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6634    2.9054    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6136    2.4179   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2350    3.9383   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7118   -0.2731    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6882   -0.1857    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905218
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.31
-19 0.31
-2 -0.71
-20 -0.15
-21 0.47
-22 0.16
-23 0.16
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.62
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 1 3 9 cation
-3 3 4 21 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 3 4 9 10 15 21 rings
-6 6 7 18 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.8263
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.216
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270949156273990642
-10411042 1 18195246844235361047
-11265709 11 18338795749394400735
-11315181 36 17968094257327952194
-11370993 144 16988019205600677411
-11545043 162 18273498957898041946
-12035758 1 18270698510624940449
-12107183 9 17685766931361714594
-12236239 1 17676492726405603508
-12363563 72 18266744777932520031
-12403259 415 17561083622910884118
-12553582 1 18194977450743373199
-12616971 3 17167867443927155246
-12788726 201 18043552691669118298
-13140716 1 18339370781138220865
-13583140 156 17917419905181672102
-13782708 43 17775011180933150958
-13965767 371 17106228589835575660
-14081887 123 18343018861169782641
-14178342 30 18335423426355859542
-14420673 8 17977944588881605082
-14739800 52 18264768943296375172
-14844126 61 18409164441747887483
-15042514 8 18336555958298400947
-15099037 37 18343301491603615287
-15131766 46 16155713213105244621
-16992727 255 18117253919274894245
-17349148 13 17676490570569683730
-1813 80 18127985311032374047
-18222031 100 18199184181882850847
-18927931 339 18341336659924681295
-200 152 17095235947300021046
-20511986 3 17603856776377574332
-21033648 29 17417515961386816904
-21065201 7 18341056224894272622
-21304303 282 18046880733668386165
-21728266 224 18335129904027467162
-21792961 116 17632306632279385502
-22182313 1 17774454805782933542
-23366157 5 17826522350921329037
-23402539 116 18411414029320670470
-23419403 2 17903323203782479877
-23557571 272 18272661125046149956
-23559900 14 18199761237020231270
-312423 11 18114754840217308796
-474 4 17097231625999195484
-5104073 3 18410856598748521008
-5265222 85 18200042854322070390
-573450 72 18260545611041694458
-57527293 21 17916870256298867910
-602551 16 18412545431476446202
-7097593 13 17898279516354672466
-7471813 234 18192708062542044055
-7615 1 17749679566092916428
-77492 1 17676497133105261980
-7970288 3 18193277626978515043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-438.46
-10.39
-2.9
-1.33
-9.82
-0.66
--0.13
--2.98
-1.96
--6.07
-0.27
-1.19
--0.53
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-983.652
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241775.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241775.sdf
deleted file mode 100644
index 96987212cc7542fbed2b25c59ab899310fe3bf50..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241775.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905225
-  -OEChem-10052115163D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    2.6322    1.0359    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3466    1.4002   -0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9754   -0.9672    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6086   -2.9850    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2392   -2.9251   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6392    0.1618   -1.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7823    0.2536    1.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7833    0.1719   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6540    2.0516    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8128   -0.3141    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5542   -0.8740   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6951    0.2328   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4445    2.9530    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7387    2.8817   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7276    0.2172   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4733   -2.2623    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5839    0.2429    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3045    0.1771   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9630    0.2284    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7725   -2.3024    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4604    0.1868   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1043    0.2378    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5987    0.1974    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6147    1.5384    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5159    3.5293    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2728    3.6621    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3922    2.3590    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8214    3.4554   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8969    2.2368   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5730    3.5893   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1770    0.2746    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7081    0.1544   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6617   -2.9115    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6232   -2.4136   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2254   -3.9359   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7463    0.2586    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6610    0.1840   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 34  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905225
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 0.16
-19 0.31
-2 -0.71
-20 0.47
-21 0.62
-22 0.16
-23 0.16
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.62
-8 -0.62
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 1 3 10 cation
-3 3 4 20 cation
-3 6 8 21 cation
-3 9 13 14 hydrophobe
-5 1 2 10 11 12 rings
-6 3 4 10 11 16 20 rings
-6 6 15 17 18 19 21 rings
-6 7 8 19 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.3575
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.294
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263373645417539100
-10912923 1 17918275364056503577
-11582403 64 16234422809298898732
-12035758 1 18262783130716816586
-12107183 9 17694511347332161873
-12236239 1 17703786998742736359
-12390115 104 17979080714894147380
-12403259 415 17894629232276529821
-12553582 1 18197211452196623222
-12616971 3 18060136514477163205
-12644460 14 18410855460481596376
-12730499 353 18335710484773847496
-12895836 83 17608954301980229340
-13140716 1 18337945814068629674
-13533116 47 18412266125579097851
-13583140 156 18271529818524600481
-13631057 29 17911511314514994991
-13955234 65 18410571786545063970
-14386348 63 17603592881049925443
-14739800 52 16844710045742578088
-14790565 3 17829903379136113780
-14955137 171 18271814454534378950
-15238133 3 17060345076354532059
-15342168 16 18263085585665035548
-15842332 3 17774705541720878727
-15961568 22 16371017355094658420
-17844677 252 18336550421980451213
-1813 80 17914344481012020694
-18785283 64 18260550043674667356
-19784866 34 18199181974375220696
-200 152 18341887442852495799
-204376 136 18264772227880083733
-20600515 1 15936976352859309701
-20645477 70 18334287652334728807
-20739085 24 18335712619457567772
-21033648 29 17967521368477661197
-21065201 7 16443344226591663297
-22079108 93 18199472254182171953
-22122407 14 18129957689233151009
-2255824 54 18341894069865915782
-23557571 272 17022901203607321125
-23559900 14 16588026770888471838
-25147074 1 18270103743079432638
-31174 14 18334576789696677798
-312423 11 18201168650031144401
-3178227 256 18335428937336873410
-38570 142 18057340559413766596
-4340502 62 18340491170317030099
-4409770 3 15464417941578308767
-458136 41 18336270136619646948
-474 4 18199463436361547472
-495365 180 18409727382862882520
-5104073 3 18410292549288694763
-6034566 193 17755307012654478364
-6049 1 17895191039383665141
-621550 34 18113616798348457477
-633830 44 18131362920252347925
-7495541 125 17822013073462763186
-77492 1 17775558732726643207
-8272917 22 18412549786208930389
-9981440 41 15834206285217280936
-9999458 23 18260832601052020438
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-433.48
-10.4
-2.92
-1.28
-10.4
-0.68
--0.09
--3.02
-1.76
--6.07
-0.25
-1.06
--0.53
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.001
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241776.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241776.sdf
deleted file mode 100644
index 7dfd842499ea230d5ccea5132b4de1ab9b54b941..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241776.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-135947976
-  -OEChem-10052115163D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    3.4015    0.3229    2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7867    1.0403    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5086    1.3922   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1282   -0.9479    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7790   -2.9767    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4259   -2.9392   -0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6948    0.1029   -1.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1067    0.2213    1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7980    2.0644    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7236   -0.8777   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9712   -0.3065    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8664    0.2198   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5493    0.1905   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9378    2.8623   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5283    2.9951    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6488   -2.2653    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4391    0.2367    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0312    0.1158   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8149    0.2080    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3145    0.1331   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4063    0.0871   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9320   -2.2837    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7777    0.2569    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4986    0.1475   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7544    1.5605    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0268    3.4261   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1389    2.1964   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7654    3.5758   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3471    3.7119    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4370    2.4244    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6011    3.5634    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0617    0.2944    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3478    0.0786   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7651    0.0286   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8173   -2.8837    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4325   -2.4363   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4160   -3.9490   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8202    0.2516    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5912    0.1286   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 11  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947976
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-6
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-11 0.11
-12 0.23
-13 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.09
-2 0.31
-20 0.18
-21 -0.15
-22 0.47
-23 0.54
-24 0.45
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.37
-39 0.06
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.63
-8 -0.49
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 8 donor
-3 2 4 11 cation
-3 4 5 22 cation
-3 9 14 15 hydrophobe
-5 2 3 10 11 12 rings
-6 13 17 18 19 20 21 rings
-6 4 5 10 11 16 22 rings
-6 7 8 19 20 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66C800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.6608
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.205
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18342446033699033378
-11049842 53 18119558473322738342
-11545043 162 18272937120156228690
-11582403 64 17627760090567046685
-11725454 13 17773857736577839261
-12107183 9 17972308513397994834
-12236239 1 17603867835822980798
-12403259 415 17846784018132470248
-12422481 6 17824812361500747754
-12500047 106 18412262813784889638
-12788726 201 18117574026617358915
-13140716 1 18122355833310399771
-13583140 156 17989197149392270334
-14178342 30 18408608037070994991
-14294032 229 18262237708641682789
-15042514 8 18193564582770838523
-15842332 3 17604445096638964428
-16752209 62 18408322215777434207
-17844677 252 18340492257070622912
-1813 80 16805602530546309854
-200 152 16443338814727272126
-20511986 3 17531232989759587964
-20554085 129 18197762324849623465
-20645477 70 14851592302706630770
-21033648 29 17489579065704463160
-21065201 7 18411989056959537318
-212916 134 18339634538710190465
-21792961 116 17561095683712035492
-22182313 1 17774738496957383742
-23402539 116 18341047514732199663
-23557571 272 18272942621508467421
-23559900 14 18199480878777189646
-23598291 2 17531821254302597070
-312423 11 17823151170760105244
-469060 322 18265637475661006537
-495365 180 17702935916755863646
-5104073 3 18411419467129153658
-5265222 85 18198639894569815510
-573450 72 18187081767206375028
-602551 16 18411421752067546194
-7064713 232 18261379028081559834
-7615 1 17822296832966397933
-77492 1 17603589659396880350
-9849439 229 17907299845541663449
-9862522 239 17750507387075426413
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-453.17
-10.44
-2.82
-1.57
-7.72
-0.63
--0.17
--2.85
--1.6
--6.14
--0.27
-1.84
--0.56
-0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.993
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241858.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241858.sdf
deleted file mode 100644
index bfab49b403ef50192c7ef343eb7e0aed34e61102..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241858.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-24905299
-  -OEChem-10052115163D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-    6.2355    2.1017   -0.0561 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0765    2.2431    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5404    1.1506    1.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2756   -0.3513   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2196    0.4815   -0.9931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8248   -2.5980   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1188   -3.7534    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2734   -2.7369    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2939    1.0544   -0.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.4060    1.8570   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8573    0.2722    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6141    0.1130   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1631    2.7089   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6445    1.8655    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9804   -1.5703   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3662   -1.5327   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7770   -0.2437   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0964    0.3260   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9143   -2.6777    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1828   -3.6482    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4651    1.0192    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0047    0.1841   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7423    1.5705    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2818    0.7356   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6506    1.4287   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5531    1.7730   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1083    1.1736   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9839    2.5019   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5477   -0.5117    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0483   -0.2342    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3923    0.6132   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2055   -0.7840   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5090    3.5116    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0193    3.1896   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1238    2.5152    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4078    1.1504    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8707    1.8318    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7913   -4.5271    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7573    1.1301    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7330   -0.3537   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8904   -1.9516    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6313   -3.5888    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9783    0.6166   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3192    2.2354    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 44  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905299
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-36
-47
-35
-42
-15
-44
-41
-46
-30
-20
-14
-45
-38
-21
-32
-6
-40
-31
-8
-27
-33
-26
-11
-43
-34
-7
-29
-23
-39
-2
-4
-28
-25
-19
-3
-10
-18
-13
-22
-17
-9
-24
-5
-12
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-11 0.27
-12 0.26
-14 0.27
-15 0.11
-17 0.23
-18 0.05
-19 0.41
-2 -0.53
-20 0.47
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 0.18
-3 -0.9
-37 0.36
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 15 cation
-3 6 7 20 cation
-5 4 5 15 16 17 rings
-6 18 21 22 23 24 25 rings
-6 3 9 10 11 13 14 rings
-6 6 7 15 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.6561
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18336275573579063685
-10493431 412 18335706061089382077
-1100329 8 18265045839088855730
-12107183 9 18261376838170270584
-12390115 104 18339085981096946797
-12403259 118 17385728006307186581
-12422481 6 17749935675377827042
-12623949 98 12901546802292229680
-12788726 201 17684098254462010870
-13140716 1 18261667074036979891
-13540713 5 18265874948002144887
-13544653 18 11818995184097103853
-13878862 14 17829872254135841549
-13965767 371 18114444692049797580
-14178342 30 18190456245807361198
-15927050 60 18410012139432932358
-17913733 40 18336838493831327617
-1813 80 8358254865013832737
-18222031 100 9439400212047279204
-18785283 64 18115028472309858822
-19784866 34 18411980235070291965
-20739085 24 17970638393447198381
-21033648 29 18411138043307473849
-21401589 2 18201154459585721385
-21756936 100 18342173405447564812
-21796203 349 17544215787291411971
-22122407 14 17840318727138629073
-22224240 67 18409175420095317001
-23559900 14 17461734900393855653
-23845131 108 18334859399088450611
-283562 15 18048588510954326175
-2838139 119 17346598564601246081
-3178227 256 18118411635376649514
-350125 39 18118684318739453820
-38570 142 18130239163576546173
-4280585 95 9943808859070008188
-458136 41 18262803960480319095
-469060 322 18187930651014141263
-495365 180 18190456057123790087
-5104073 3 18261110759681093067
-5252454 2 18409726253181118429
-57527295 17 17917424372005604718
-57527585 21 17552627467380777588
-59755656 520 18411983572006537198
-633830 44 18273209789943834229
-6442390 28 18335994120277636391
-7226269 152 18202281416334444384
-7808743 9 18262805197716009868
-9658208 31 18338252521382235358
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.6
-11.96
-3.94
-1.4
-0.48
-4.12
-0.16
--14.99
-1.86
-0.93
-1.19
--0.02
--0.58
-0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.741
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241859.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241859.sdf
deleted file mode 100644
index 396c403de6a76033cbbf33f2b603cc073fa1ec7d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241859.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-24905303
-  -OEChem-10052115143D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -6.2344    2.1233    0.0579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0752    2.2554   -2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7107    1.8854   -0.9891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2675   -0.3611    0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2155    0.4767    0.9891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8059   -2.6103    0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1440   -3.7571   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2942   -2.7308   -0.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2931    1.0337    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4111    1.8351    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8590    0.2537   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6091    0.0975    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1705    2.6910    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6410    1.1718   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663   -1.5788    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3805   -1.5352    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7850   -0.2442    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1019    0.3314    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9345   -2.6778   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1584   -3.6578   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4687    1.0256   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0099    0.1942    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7434    1.5824   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2846    0.7509    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6514    1.4450    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5570    1.7538    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1112    1.1510    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9895    2.4817    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0501   -0.2222   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5186   -0.5496   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3900    0.6002    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1954   -0.8023    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5166    3.4771   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0004    3.1938    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0858    0.5693   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9629    1.8882   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1952    2.4953   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7627   -4.5395   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7612    1.1328   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7396   -0.3444    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9076   -1.9428   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6565   -3.5812   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9809    0.6351    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3183    2.2439   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 44  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905303
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-23
-7
-16
-20
-17
-21
-22
-14
-19
-13
-25
-15
-10
-24
-18
-4
-11
-5
-2
-9
-6
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-12 0.26
-13 0.27
-14 0.27
-15 0.11
-17 0.23
-18 0.05
-19 0.41
-2 -0.53
-20 0.47
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 0.18
-3 -0.9
-37 0.36
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 15 cation
-3 6 7 20 cation
-5 4 5 15 16 17 rings
-6 18 21 22 23 24 25 rings
-6 3 9 10 11 13 14 rings
-6 6 7 15 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.7138
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18412554209967573777
-10498660 4 18412824715898549312
-105312 117 18411419548527693028
-11796584 16 13038898902592489709
-12390115 104 18270972339742192931
-12403259 118 17749674098563086192
-12422481 6 17603578600151681004
-12730499 353 18339931424435462075
-12788726 201 17761214710331759830
-12895836 83 18336834203296720232
-12895837 130 17826528944287063340
-12969540 114 18412823598906404232
-13540713 5 18267282344355253402
-13583140 156 17097472220828225451
-13911987 19 18412825798256954345
-14341114 328 16153431666232456616
-1454969 45 18337674243492257611
-14747281 78 17834692500079221429
-15342168 16 18411696552680857657
-15961568 22 17676777482975290637
-16752209 62 18198049490420676346
-16988056 13 17327719713987483708
-17134986 127 18411416198690617762
-17980427 23 17531251694763869653
-1813 80 17054433934192937623
-18222031 100 11097859562150204040
-18785283 64 18193270797716023235
-193927 3 10375877406792538408
-204376 136 18412822482446535443
-20871999 31 18128257989957779594
-21033648 29 18340484577484910392
-23227448 37 18267305524409378652
-23557571 272 17842564217428532392
-23559900 14 17097228138032024467
-283562 15 18124586741892103731
-350125 39 18196934585698098793
-3729539 64 18053691113060047230
-38570 142 17416713279133480961
-45377200 153 15769194169323585173
-458136 41 18342743962046848539
-469060 322 18118130397060899051
-5252454 2 18411978070116637600
-53917941 68 18269832172117503450
-57527293 21 18114468877458937539
-59755656 520 17560540476841006467
-6034566 193 18336546113848574589
-6327066 14 18408600396208566172
-633830 44 17775292642127952505
-7808743 9 18264487459217656872
-7970288 3 9079118864481795984
-8863177 126 11239127080078526549
-9862522 239 18113609114440988013
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.6
-11.92
-3.93
-1.41
-0.11
-4.1
-0.18
--14.86
-1.84
-0.99
-1.16
-0.01
--0.59
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.75
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241860.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241860.sdf
deleted file mode 100644
index 66a4872762a8b9c100bbc9c5e04533a77441b9bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241860.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-24905238
-  -OEChem-10052115143D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    3.7625    0.2645    2.2571 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8745    0.2330   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4219    1.0246   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1305    1.4034   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7585   -0.9940    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3668   -2.9975   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0183   -2.9112   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4585    2.0295   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5932   -0.3278   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3217   -0.8740   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4656    0.2428   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4210    2.8855   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3840    2.9068    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9754    0.2429   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2295   -2.2618   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6906    0.2534    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6551    0.2330   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5439   -2.3273    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0853    0.2538    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0497    0.2335   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7648    0.2438   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2189    0.2431   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4217    1.5054   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4970    3.4705   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2637    3.5846   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4828    2.2575   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4586    3.4928    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4192    2.2942    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2260    3.6064    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1761    0.2610    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1121    0.2242   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4343   -2.9466    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5577    0.2252   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8824   -2.3898   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0402   -3.9222   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7340    0.2516    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905238
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-8
-6
-7
-2
-4
-5
-9
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.19
-2 -0.57
-20 -0.15
-21 0.09
-22 0.42
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.06
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.0736
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269004085433571409
-10319926 262 18270097094928572816
-10411042 1 17978514466327020319
-11315181 36 18187366575710827220
-11545043 162 18201721760709959952
-11582403 64 16982318203329581952
-11725454 13 16984859209108447416
-12107183 9 18045494210840355698
-12236239 1 17676204697456466278
-12390115 104 18199763461644751529
-12403259 415 17917711322880845296
-12500047 106 18412542089891227990
-12553582 1 18191864741661775411
-12788726 201 18191036792204663075
-13140716 1 18122631810660360843
-13583140 156 17917700310658538214
-13878862 14 16968297012769596777
-14178342 30 18409442566217057507
-14294032 229 18335419003510463301
-14508225 48 18267294529756935285
-15042514 8 18193564582670579219
-16752209 62 18336819879216583339
-16945 1 18410575123961564215
-17844677 252 18341057410490005384
-19049666 15 17917157108463629394
-200 152 16588016961262081254
-20510252 161 18343302608595786313
-20645477 56 18411987931678235445
-20871999 31 18411141359396032092
-21033648 29 17417801855879788720
-21065201 7 18412823603681101306
-21279426 13 18200042716461136502
-2297311 6 18341060725518812814
-23175994 123 17060068072523256784
-23402539 116 18340766043850022231
-23493267 7 18272089370699876760
-23557571 272 18201728357252660684
-23559900 14 18200600190388809726
-23598291 2 17604136052668172058
-2748010 2 18193568761852489287
-283562 15 18411418440890549115
-4214541 1 18410859867234300980
-469060 322 18336563676550045169
-5104073 3 18410009910607734538
-5265222 85 18199201749306472326
-559249 180 18335981966079494190
-573450 72 18260822705262461650
-57527295 17 17059209233313685501
-59755656 215 18343023276839755655
-59755656 520 18059021558168466697
-602551 16 18412262878557675498
-6049 1 17988358294807978784
-6327066 14 18042400232148981877
-7615 1 17894909667607573116
-77492 1 17676202498406752426
-7808743 9 18337395950416835468
-81228 2 18338521958034678259
-84936 182 17624127201254587689
-9862522 239 17823407202635690069
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-414.7
-9.46
-3.02
-1.25
-10.36
-0.83
--0.26
--3.07
-0.66
--5.71
-0.04
-1.06
--0.59
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-912.329
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241861.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241861.sdf
deleted file mode 100644
index d4c11556ed85229618ffce257e48dd861ff07329..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241861.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-24905235
-  -OEChem-10052115163D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    3.6375    0.2264    2.2176 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4914    0.1987   -2.5299 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7610    0.2081    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5781    1.0287    0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2851    1.4003   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9252   -0.9825    0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5450   -2.9937    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1604   -2.9206   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6088    2.0393    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7567   -0.3228    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4887   -0.8760    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6268    0.2360   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5870    2.8979   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5092    2.9134    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8137    0.2281   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4041   -2.2643    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4736    0.2171   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5480    0.2317    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7180   -2.3171    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9421    0.2241    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8678    0.2094   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6021    0.2130   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0557    0.2050   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5745    1.5205    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6609    3.4779   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4259    3.6017   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6667    2.2723   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5802    3.4940    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5331    2.2989    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3465    3.6176    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9161    0.2138   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0489    0.2396    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6114   -2.9313    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7063   -2.4040   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1440   -3.9317   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5235    0.1956   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 23  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905235
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.19
-20 0.19
-21 0.19
-22 0.09
-23 0.42
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.06
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 10 cation
-3 6 7 19 cation
-3 9 13 14 hydrophobe
-5 4 5 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 6 7 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.5618
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270665529549897706
-10411042 1 17978228593377645051
-11315181 36 18187642544465617664
-11582403 64 16910821364458700016
-11725454 13 17199910484972058176
-12107183 9 17973996263868021842
-12236239 1 17676485081427139630
-12500047 106 18412539890783582762
-12553582 1 18192438695569315827
-12788726 201 18190758615773437171
-13140716 1 18122631814965916651
-13583140 156 17988912384539078642
-13878862 14 16968017736853058449
-14178342 30 18410293592511845283
-14294032 229 18262798455224166237
-14386348 63 17703518782572908558
-15042514 8 18265618873926155403
-15375358 24 17775564217737659036
-15842332 3 17749111114449834382
-16752209 62 18408601491720294271
-16945 1 18410577323011206471
-18186145 218 17917440782437189481
-19049666 15 17845665762929862862
-200 152 16660636397283730446
-20510252 161 18343586278374625257
-20554085 129 17984112921699935833
-20645477 70 16343430501232562228
-21033648 29 17346306107925344624
-21065201 7 18412830187739404390
-22112679 90 17967535691977127212
-22182313 1 17703801318437865366
-23402539 116 18341044220302424943
-23557571 272 18202004343234773728
-23559900 14 18200882764813812174
-23598291 2 17603873329397213742
-283562 15 18411979187604862419
-312423 11 17822867492570653668
-469060 322 18337127725988694577
-5104073 3 18410852132145862202
-5265222 85 18198915880636285398
-559249 180 18334852767500579450
-573450 72 18260824908480431634
-57527295 17 17130988642425366101
-602551 16 18412265073222673186
-6049 1 17774734146108195464
-7615 1 17822007648591962500
-77492 1 17676205796841428526
-81228 2 18338805632076849011
-84936 182 17624129400314740529
-9849439 229 17908985401072308321
-9862522 239 17823127926724419997
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-428.01
-9.62
-2.94
-1.4
-8.6
-0.79
-0.19
--2.93
--0.72
--5.84
--0.07
-1.51
--0.6
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-944.973
-
-> <PUBCHEM_SHAPE_VOLUME>
-230.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241862.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241862.sdf
deleted file mode 100644
index a636d3c0c01a4696a1295dfcca91554ebc5f3f03..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241862.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-52942235
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    3.7341    0.2765   -2.4636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.5980    1.2786    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6824    1.0283    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3911    1.4032    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0227   -0.9862   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6369   -2.9935   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2535   -2.9142    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5903   -1.0137    0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7157    2.0361   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8567   -0.3234   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5875   -0.8732    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7294    0.2408    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6011    2.9218   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7147    2.8832    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7107    0.2369    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4986   -2.2612    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4550    0.2561   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3601    0.2133    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8114   -2.3201   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8488    0.2521   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7540    0.2089    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4983    0.2285    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9524    0.2211    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6792    1.5147   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6740    3.5057   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4402    3.6236   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6100    2.3156   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8056    2.2494    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5556    3.5848    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7916    3.4649    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9480    0.2739   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7944    0.1975    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7026   -2.9367   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2474    0.1901    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6111   -2.3955    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2340   -3.9251    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5997   -1.0783    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0767   -1.8872    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52942235
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-20
-15
-16
-12
-8
-19
-2
-17
-4
-6
-18
-13
-9
-3
-11
-10
-7
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.57
-20 0.18
-21 -0.15
-22 0.09
-23 0.54
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.37
-38 0.37
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.8
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-3 3 5 10 cation
-3 5 6 19 cation
-3 9 13 14 hydrophobe
-5 3 4 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 5 6 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0327D59B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.51
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270664430048780466
-10411042 1 17906168804648358627
-105312 117 18189889825720883837
-11049842 53 18120400703735572102
-11315181 36 18187924023700385408
-11582403 64 16623428824936636441
-11796584 16 18270401590861956462
-12107183 9 18047743811588678554
-12236239 1 17749103422026393498
-12390115 104 18200326416003910025
-12500047 106 18412537687370394954
-12788726 201 18191603044945795407
-13140716 1 18122630715491212155
-13167823 11 18334289886277028538
-13583140 156 17988630922557922802
-14294032 229 18263358102379411437
-14386348 63 17632305622055053662
-14508225 48 18195511818005327565
-15042514 8 18265336295200852499
-15375358 24 17775566416734495452
-16752209 62 18336819870906171651
-17844677 252 18340772632562073040
-200 152 16660633098611703486
-20510252 161 18271525385859836329
-20645477 56 18411985741218553825
-20645477 70 16415207728442782156
-21033648 29 17346305016935118664
-21033650 10 18191330259157390676
-21065201 7 18412546518071296210
-21279426 13 18200035019768958966
-22182313 1 17704084992443171382
-22224240 67 18270694061213473417
-23402539 116 18340760546291857215
-23557571 272 18201161035302171824
-23559900 14 18269545208030410856
-23598291 2 17676492773845293156
-283562 15 18411976992892411443
-312423 11 17822584913776752948
-34797466 226 18058463169765894900
-350125 39 18410856594522105425
-4214541 1 18410853265790393744
-474 4 16879637213926158020
-5104073 3 18411131433937537000
-5265222 85 18270971271303236310
-559249 180 18335976464041765506
-573450 72 18334288773642849138
-59755656 215 18343301444907848167
-59755656 520 18200029530779428041
-6327066 14 18043519530796598389
-633830 44 17772753762785335397
-77492 1 17676203593386036096
-81228 2 18338519763411865651
-9709674 26 18273220798245830478
-9862522 239 17823129026225504781
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-439.44
-10.49
-2.98
-1.35
-9.8
-0.71
-0.52
--2.87
--0.1
--5.58
-0.02
-1.3
--0.59
--0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-954.457
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241863.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241863.sdf
deleted file mode 100644
index de8600d68ac4ebb802451665bd9811fae4807d5d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241863.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24905226
-  -OEChem-10052115143D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    6.6922    0.1358   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9366    1.0456    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6512    1.4022   -0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2881   -0.9491    0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5713    0.1337   -0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9342   -2.9749    0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5680   -2.9293   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9513    2.0675    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0069    0.2310   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8704   -0.8705   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1240   -0.3031    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4173    0.2067   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7208    2.9718    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0484    2.8937   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2648    0.2314    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7968   -2.2591    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6509    0.2072    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491    0.1577   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1762    0.1581   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3307    0.1330   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5705    0.2319    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0925   -2.2853    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8939    0.2079    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4723    0.1562    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9132    1.5601    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7901    3.5427    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6597    2.3807    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5436    3.6859    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1303    3.4616   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8779    3.6062   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2217    2.2467   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8473    0.2690    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2982    0.1373   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7341    0.0945   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1610    0.2696    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9289    0.0982   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9835   -2.8890    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2957   -2.4230   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5593   -3.9400   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5835    0.2258    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 11  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905226
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-11 0.11
-12 0.05
-15 -0.15
-16 0.41
-17 0.03
-18 -0.15
-19 0.12
-2 0.31
-20 -0.15
-21 -0.18
-22 0.47
-23 -0.14
-24 0.62
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.4
-39 0.4
-4 -0.57
-40 0.15
-5 -0.55
-6 -0.62
-7 -0.9
-8 0.26
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-3 2 4 11 cation
-3 4 6 22 cation
-3 8 13 14 hydrophobe
-5 2 3 9 10 11 rings
-6 12 15 17 18 19 20 rings
-6 4 6 10 11 16 22 rings
-6 5 17 19 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C060A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.9302
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.201
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18342726409137716538
-10411042 1 17977948209512512163
-105312 117 18188763925898424277
-11049842 53 18119839956852414870
-11315181 36 18187082892862443908
-11545043 162 18272933834516738490
-12107183 9 17973151834532120306
-12236239 1 17676488379925099806
-12390115 104 18271816661941535849
-12403259 415 17775566464047714120
-12422481 6 17824531985993447298
-12500047 106 18412542094017481166
-12616971 3 17095245809256881412
-12633257 1 18058179477920908331
-12788726 201 18118420654855164155
-13009979 54 17824550887917708935
-13140716 1 18122635109311334179
-13583140 156 17989199352726252486
-14178342 30 18408890615870144487
-14294032 229 18263076640313865925
-15042514 8 18194123143241335587
-15842332 3 17677066744389455492
-16752209 62 18408318913158534631
-17844677 252 18340772636841242168
-1813 80 16805323254545388574
-19489759 90 18341889692988130109
-200 152 16443055127937342966
-20511986 3 17604131692991789556
-20554085 129 18127106608110671369
-20600515 1 18270132231239343708
-20645477 70 14851871565785746648
-21033648 29 17346305004081832816
-21065201 7 18412270527625469390
-21279426 13 18128826257313387598
-212916 134 18340478967861371841
-21792961 116 17561373864448829828
-22182313 1 17703242757698414614
-23402539 116 18341326786300925679
-23557571 272 18273223001294897732
-23559900 14 18200041634002316094
-25147074 1 17895771697492665629
-312423 11 17895486945540121948
-34797466 226 18057622030522589932
-4214541 1 18410012147842713216
-469060 322 18266199326118630865
-5104073 3 18340205194204291082
-5265222 85 18198635513740018646
-573450 72 18259701211717738460
-602551 16 18411138078120360034
-6327066 14 18042959870904144421
-77492 1 17676210203372405343
-9849439 229 17836369246611401529
-9862522 239 17823127926798182077
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-458.15
-11.78
-2.8
-1.35
-12.8
-0.57
-0.11
--2.98
--1.95
--6.47
--0.27
-1.1
--0.5
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.989
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241864.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241864.sdf
deleted file mode 100644
index 9d8d833d1e071c17a0958d009cd7d79f889bea84..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241864.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-24905227
-  -OEChem-10052115143D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-    6.9577   -0.8610   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6971   -0.2847   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4805   -0.8319    0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7282    1.8902   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0793    3.6859   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2536    3.2820    0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8667   -0.5223    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9121   -1.1809   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1614   -2.0461    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8327   -2.1683   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0603   -3.4933    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5033   -3.4343   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6759    1.0757   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3495    1.4461    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6642    0.2273    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7479    0.0354    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0642    2.8064   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5757   -0.1333   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2876    0.0189    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3304    3.1804   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9501   -0.3196   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4835   -0.3348    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6578   -0.1661    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8490   -0.4994   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1614   -0.6762   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7482   -0.6961   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7613   -0.5011   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1762   -1.8553    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4689   -1.8377    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7956   -2.3868   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3343   -1.7753   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6793   -4.1672    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0207   -3.8360    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2017   -4.3210   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5937   -3.3394   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1520   -0.1195   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6522    0.1500    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1190    3.9118   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0676   -0.1769    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0301    2.6510    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4168    4.2790    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4333   -0.4868   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2307   -0.5298    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8357   -0.8103   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 13  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905227
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-16
-8
-15
-7
-6
-11
-9
-13
-12
-10
-4
-5
-14
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 0.31
-20 0.47
-21 0.03
-22 0.12
-23 -0.15
-24 -0.18
-25 -0.14
-26 0.62
-3 -0.71
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-42 0.15
-43 0.37
-44 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 2 4 13 cation
-3 4 5 20 cation
-5 2 3 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 18 19 21 22 23 rings
-6 4 5 13 14 17 20 rings
-6 7 21 22 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C060B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.949
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.203
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266177413026797623
-10595046 47 18333454244839645462
-11056379 131 18410014303726307319
-11545043 162 18273493464407893874
-11796584 16 18198062470292042046
-12236239 1 17604152502340408352
-12363563 72 18265050417797916491
-12553582 1 18335420231512179755
-12616971 3 17023188167731602904
-12623949 98 17487060221582467942
-12714826 92 18273496766958059139
-12788726 201 18260261924441780499
-13140716 1 18339077194448895425
-13540713 4 18268130128429644337
-13583140 156 17917140607663528190
-13782708 43 18131632284107560158
-14114206 34 17894897564996244751
-14117953 113 18271804670915578935
-14251757 5 18333728018792256135
-15250474 111 18115855318340184826
-15842332 3 17605261905003236250
-15876981 60 18333739013312916180
-16087824 20 18337389333053835493
-17138139 8 17459742829505349226
-17686467 74 18334856173894876664
-17844677 252 18412547621962300480
-1813 80 18198345246216094679
-18222031 100 18198620124117984871
-18927931 339 18411703192457931791
-19427546 20 18334013873865806700
-20101258 96 18336271223257188857
-20505436 4 17606971589623655200
-20511986 3 17386560241962077708
-20775438 99 17256513648761512571
-21033648 29 17488726901216844520
-21033650 10 18119837749797951454
-21065201 7 18341889646060053010
-21792961 116 17632019642527886422
-23402539 116 18260268525627016438
-23557571 272 18271805687857001944
-23559900 14 18341886373036848176
-255183 451 18051414273560821047
-3504750 166 17681250198141454554
-621550 5 17989211481244515512
-6673363 416 18267599073541965812
-6700243 42 17914368781773406396
-7471813 234 18261113036261491340
-7495541 125 17988644138283147018
-7970288 3 18266458896124827951
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.31
-12.4
-3.86
-1.33
-14.33
-2.1
-0.11
--9.56
--1.82
--8.04
--0.41
-1.02
--0.55
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1119.271
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241943.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241943.sdf
deleted file mode 100644
index 2242b81e99302db472b023dae48ddfcd225d06dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241943.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-52943394
-  -OEChem-10052115143D
-
- 47 50  0     1  0  0  0  0  0999 V2000
-   -6.1547   -3.0756   -0.2617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3546   -2.5295    2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5959   -1.1185    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8230    0.7273   -0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0395   -0.3039   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8318    3.1069   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4083    3.9416    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3344    2.5321    0.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4659   -0.3559    0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.6894   -1.3004   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9739   -0.1555    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1690   -0.8936    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1767   -1.5868   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8132   -2.0714    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2879    0.4896   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2297    1.9147   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1189    1.6411   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2202    0.2591   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4128   -0.5499   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9495    2.7091    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0705    4.0622    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8224   -1.1620    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1580   -0.7202   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9772   -1.9441    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3128   -1.5023   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7224   -2.1142   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9097    0.6193   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1546   -2.2449   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3113   -0.8680   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4943   -1.1140    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8337    0.4840    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6968   -1.8240    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0652   -0.1679    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6847   -0.6759   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3135   -2.3414   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4133   -3.0551    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8909   -2.1951   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7200    1.4648   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2990   -0.1419   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0263   -1.4775    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3296    5.0621    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2420   -1.0292    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8526   -0.2492   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9019    3.3354    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7660    1.6260    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8829   -1.6251   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7152   -2.2962    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 47  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 16  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 44  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52943394
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-71
-53
-80
-58
-87
-95
-15
-31
-54
-76
-46
-48
-65
-63
-78
-86
-42
-50
-70
-57
-77
-26
-55
-92
-94
-60
-47
-62
-5
-51
-88
-25
-45
-79
-19
-44
-24
-59
-52
-90
-43
-67
-93
-75
-64
-37
-30
-74
-14
-23
-10
-96
-35
-36
-28
-72
-69
-97
-49
-104
-56
-66
-32
-21
-68
-27
-29
-99
-39
-102
-83
-98
-22
-41
-73
-91
-34
-12
-103
-18
-33
-13
-81
-9
-61
-38
-85
-17
-7
-101
-82
-11
-40
-20
-16
-2
-4
-84
-6
-8
-1
-100
-89
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-12 0.27
-14 0.27
-15 0.26
-16 0.11
-18 0.23
-19 0.05
-2 -0.53
-20 0.41
-21 0.47
-22 -0.15
-23 -0.15
-24 0.08
-25 -0.15
-26 0.18
-3 -0.9
-4 0.31
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-46 0.15
-47 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 16 cation
-3 6 7 21 cation
-5 4 5 16 17 18 rings
-6 19 22 23 24 25 26 rings
-6 3 9 10 12 13 14 rings
-6 6 7 16 17 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0327DA2200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.1552
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410855490236176853
-10411042 1 18412262874004109005
-11545043 162 18059006178185770914
-11809386 21 18262513681242631706
-12107183 9 18270977825338758571
-12166972 35 17894911862420166926
-12342043 65 17534352416581669083
-12422481 6 17703524224090517135
-12516196 113 18339076094335737718
-12553582 1 18270694180385393399
-12760667 363 18334576858506085227
-12788726 201 18335150799560203370
-13140716 1 18342181067975974969
-13540713 4 18267846406583904340
-13540713 5 18337691783189888941
-13631057 29 18334292046698286906
-13673619 4 17895474834365609791
-13782708 43 17917428675874545926
-14844126 61 18341044129886461419
-14866123 147 18337395946553670729
-15042514 8 18340773641489237645
-15131766 46 16229754291370013252
-15183329 4 15285347414945349526
-15250474 111 17972028151119228234
-15927050 60 17979074882196333315
-16087824 20 18196088847295113885
-17492 89 18411421683753946278
-17686467 74 18334571353307369696
-17844677 252 18272930493480620464
-1813 80 18130241448330089685
-18222031 100 18342177820821846006
-18927931 339 18343021060314552886
-19301679 30 18342468049221753551
-193927 3 18335988631509814262
-19784866 34 8358271327644570871
-20832881 197 18262235638108184523
-21703447 108 18338223964693407936
-22122407 14 15338827621691180528
-23175994 123 18337109076992638431
-23559900 14 17460309082910489111
-3004659 81 17967530203320315038
-314173 85 18341894095392976910
-4073 2 18269274552909898218
-437815 12 18335980960904049359
-463206 1 18263080088202348627
-484985 159 17967543367606087515
-5104073 3 18343016667338566736
-513202 73 18271813367385459582
-5309563 4 18411701014751458287
-5486654 36 18334021596622978929
-77188 2 18339641256124028669
-7970288 3 18411135882944432510
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-501.18
-15.1
-4.4
-1.27
-18.83
-4.92
-0.18
--19.71
-1.1
--4.19
-0.65
--0.14
--0.83
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1079.045
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241944.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241944.sdf
deleted file mode 100644
index fb747ee26ba91c7863c6b111ad4a2bdb47e00954..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241944.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-24905240
-  -OEChem-10052115163D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    3.8044    0.2725   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4427    1.0269    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1521    1.4039    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7798   -0.9898   -0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3910   -2.9950   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0080   -2.9119    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3248    0.2324    0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4775    2.0330   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6149   -0.3253   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3451   -0.8731    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4888    0.2425    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3648    2.9174   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4769    2.8817    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9510    0.2407    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2541   -2.2609    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7017    0.2573   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5938    0.2225    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5665   -2.3234   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0951    0.2556   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9872    0.2208    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7380    0.2374    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1664    0.2347    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4403    1.5103   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4383    3.5023   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2047    3.6182   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3737    2.3100   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5548    3.4653    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5659    2.2488    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3191    3.5819    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2012    0.2711   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0229    0.2089    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4566   -2.9413   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4727    0.2062    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8557   -2.3918    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0131   -3.9228    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1861    0.2836   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 22  3  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905240
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-6
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.53
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 0.31
-20 -0.15
-21 0.07
-22 0.48
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.56
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 2 4 9 cation
-3 4 5 18 cation
-3 8 12 13 hydrophobe
-5 2 3 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 4 5 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C061800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.1431
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269278967661869553
-10319926 262 18270663334869062816
-10411042 1 17978226394280549483
-105312 117 18189890925095374565
-11315181 36 18187924023800599192
-11582403 64 16551370131234125953
-11796584 16 18270683061633370606
-12107183 9 18046616807938505410
-12236239 1 17748821947276490706
-12390115 104 18200606787084348337
-12500047 106 18412537691828905568
-12553582 1 18192434297491136803
-12788726 201 18192164891008141175
-13140716 1 18122629615911006115
-13583140 156 17988633112933260478
-14386348 63 17632303418868693062
-14508225 48 18195230334338475029
-15042514 8 18265335204131479227
-16752209 62 18336536196848163691
-16945 1 18410853300419215795
-17844677 252 18340771541777568944
-19049666 15 17917438587772269610
-200 152 16660634194034059790
-20510252 161 18271524290548243305
-20645477 56 18412265012739898129
-20645477 70 16343430505627736796
-21033648 29 17346585388252881880
-21065201 7 18412825794124971682
-21279426 13 18200317598684107534
-22907989 373 18261102011391601221
-23175994 123 17060346261834155448
-23402539 116 18340479071051402447
-23557571 272 18273497896777427856
-23559900 14 18201723891298789846
-23598291 2 17676772049888431972
-2748010 2 18194129512809009231
-283562 15 18411976988518316363
-4214541 1 18410853270175090280
-474 4 16880202380082756164
-5104073 3 18410005508261033538
-5265222 85 18198912586422697446
-559249 180 18335694997797375266
-573450 72 18333724728594067194
-57527295 17 16916213361102245241
-59755656 520 18200595779098921193
-6049 1 17917715750564976592
-6327066 14 18043238051382502157
-77492 1 17676483969062115594
-81228 2 18338518663794742841
-9709674 26 18272939323321867358
-9862522 239 17823410496822858573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.99
-9.75
-3.01
-1.22
-11.73
-0.8
-0.2
--3.1
--0.07
--5.78
-0.02
-0.84
--0.57
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.116
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241945.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241945.sdf
deleted file mode 100644
index 09ae161dda2cae485a284cdb12b844b485348e86..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241945.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-135947972
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    4.1522    0.3421    1.9918 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3897    0.3228   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1534    1.0073    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8696    1.4025   -0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4598   -1.0279    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0435   -3.0132    0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3357   -2.8966   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2020    1.9987    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3058   -0.3469    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0294   -0.8767   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1901    0.2506   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0837    2.8873    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2325    2.8445   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2479    0.2691   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9184   -2.2632   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0221    0.2964    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8654    0.2606   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2274   -2.3583    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4139    0.3149    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2572    0.2794   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0316    0.3064   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1562    1.4622    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0706    2.2819    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9325    3.5764    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1657    3.4852    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3253    2.2084   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0848    3.5322   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3206    3.4414   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5564    0.3033    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2761    0.2391   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1077   -2.9887    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7261    0.2721   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1910   -2.3643   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3714   -3.9070   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6436    0.3132   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947972
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-2
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.19
-2 -0.53
-20 -0.15
-21 0.08
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1085
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270099298320668104
-10646746 165 18343019986910286520
-11582403 64 17197932429431418120
-11725454 13 17128414741676565216
-12236239 1 17676487284987942702
-12500047 106 18411980235217796684
-12553582 1 18120944064084854951
-12788726 201 18191321569916200811
-13140716 1 18122634013867807411
-13583140 156 17988912380381261426
-13878862 14 16967737365561630057
-14178342 30 18409163294817045490
-15042514 8 18265341792584898491
-16752209 62 18336540603257801503
-16945 1 18410578426648996567
-1741750 31 18341051805056316377
-18186145 218 17988651748427287632
-19049666 15 17916878932253897734
-20510252 161 18271248312918687833
-20645477 56 18411990139090998005
-21033648 29 17418365909734783168
-21065201 7 18412266142748638126
-22112679 90 17967254221448397132
-22149856 69 17830755166827562265
-22182313 1 18265348218071705599
-22907989 373 18261670475924866021
-2334 1 18337957766830667375
-23402539 116 18341327898713416055
-23419403 2 17201056344367119065
-23493267 7 18272091569791730056
-23557571 272 18201446891024140148
-23559900 14 18200601289947838854
-23598291 2 17676499388284904748
-23845131 108 17980783553858345857
-2748010 2 18193290589584309959
-283562 15 18411418449348569451
-3091708 16 9055885080401241219
-350125 39 18194132819738765195
-469060 322 18336847350513120577
-559249 180 18335419011857485834
-573450 72 18260541234612314816
-59755656 520 18057896753430857137
-6049 1 17988647453581415088
-633830 44 13901355939985377296
-7615 1 17894631499908661276
-77492 1 17676205805673975764
-81228 2 18338526355944045787
-84936 182 17623566450166205313
-90525 40 18259706700485690703
-9709674 26 18272100391691843422
-9862522 239 17823690880846227525
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.12
-8.1
-3.14
-1.22
-7.47
-1.05
--0.1
--3.13
--0.4
--5.14
--0.07
-0.95
--0.62
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-868.018
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241946.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241946.sdf
deleted file mode 100644
index 8680e6ff13154e4c2b074573ed478b9e37250013..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241946.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-52945845
-  -OEChem-10052115143D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.4147    0.8183   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3171    1.0366   -0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0598    1.4025    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6199   -0.9673   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2673   -2.9829   -0.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0539   -2.9202    0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3241    2.0511   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4850   -0.3130   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2481   -0.8712    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4137    0.2362    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9749    2.9637   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5630    2.8695    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9897    0.2224    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1596   -2.2590    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9438    0.2640   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3939    0.1673    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3020    0.2507   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4123   -2.3018   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7521    0.1537    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7063    0.1957    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2973    0.2933   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9910   -0.3095   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2613    1.5368   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0640    3.5418   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7875    3.6715   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8118    2.3780   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6744    3.4433    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8216    2.2165    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3873    3.5760    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6167    0.3194   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6628    0.1336    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2795   -2.9118   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0668    0.1096    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7600    0.1802    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0743   -3.9306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8956   -2.4077    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9239   -0.6575   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3302   -1.1753   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5336    0.4487   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52945845
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-25
-14
-13
-15
-17
-20
-21
-10
-19
-12
-8
-11
-5
-18
-6
-9
-22
-24
-23
-2
-16
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.09
-18 0.47
-19 -0.15
-2 0.31
-20 -0.15
-21 0.42
-22 0.06
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 18 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 17 19 20 rings
-6 4 5 8 9 14 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0327E3B500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.1228
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18197793115301480281
-10498660 4 18337947900700412508
-11640471 11 17603307033622219908
-11796584 16 18200035037196728446
-12160290 23 18339345436404156219
-12173636 292 18337094671313871997
-12236239 1 17676196996606523826
-12390115 104 18200886058985604641
-12553582 1 18191861438995370739
-12714826 92 18342742965419042739
-12788726 201 18187924040574624795
-13140716 1 18122332743545065659
-14022347 108 18046900756521446875
-14251757 17 17846505798656658542
-15842332 3 17749935709531876418
-15961568 22 17975966889306253628
-16752209 62 18337096947609550467
-16945 1 18338783611684810715
-18186145 218 17917991655037546304
-18785283 64 17255967763097727905
-19049666 15 17846777390750032506
-20510252 161 18271512204531384521
-20642791 178 17403186897624501521
-20645477 70 16415476056598465188
-20693207 138 17774450498315662100
-20739085 24 16256172979553710507
-20871999 31 18341055189574928652
-21033650 10 18262256447282879108
-21065201 7 18341889706189588674
-21618674 53 17895203190062475120
-21756936 100 17313968371557095996
-22182313 1 17632005455575687584
-22907989 373 18262779865977390181
-23366157 5 17754447967988077323
-23557571 272 18272364334749247224
-23559900 14 18130507436546144054
-23598291 2 17676476221104689546
-312425 83 18117590416792511516
-350125 39 18195523697758436243
-3729539 64 17548727100141657670
-458136 41 17980768138840775249
-474 4 16370729274927483884
-57527295 17 17131265736356054317
-59755656 215 18202565060459192687
-59755656 520 17630906914758408633
-6049 1 17846494893597537792
-633830 44 17702933726328311169
-7615 1 17604129485462826744
-77492 1 17676475155831442010
-81228 2 18338789143612990835
-88987 49 18337376193603599760
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-8.72
-3.01
-1.73
-6.43
-0.77
--0.05
--3.13
-2.99
--5.35
-0.42
-2.35
--0.48
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-921.489
-
-> <PUBCHEM_SHAPE_VOLUME>
-229.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241947.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241947.sdf
deleted file mode 100644
index 40a49b424578f627a51d76f7395d15b289d49a84..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241947.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24905157
-  -OEChem-10052115163D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    2.2229   -0.4178   -0.9958 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0886   -0.8940   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2993    0.9338   -0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0392    1.4068   -0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4902   -1.1638    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9643   -3.0382    0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4053   -2.7712    0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4020    1.8480   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3757   -0.4163    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0710   -0.8592    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2960    0.3102    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3379    2.5448   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4754    2.8731    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1759    0.3946    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8825   -2.2241    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8699    1.1297    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2799    1.0247    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6099    0.2132   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1835   -2.4656    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2650    1.7142    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8997   -0.1430   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3249    1.2562   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4550    3.1880   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2245    3.1684   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2937    1.8105   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5977    3.5289    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5298    2.3737    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3646    3.5035    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3922    1.7157    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0274   -3.1457    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9175    0.9881    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8876    2.3964    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7706    2.3038    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2293   -2.1887    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4972   -3.7688    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7738    0.2792   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905157
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-1
-10
-15
-7
-8
-9
-4
-3
-13
-14
-6
-12
-11
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.08
-11 0.29
-14 0.04
-15 0.41
-16 -0.15
-17 -0.18
-18 -0.05
-19 0.47
-2 -0.57
-20 0.18
-21 0.59
-29 0.15
-3 0.31
-30 0.15
-34 0.4
-35 0.4
-36 0.06
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 19 cation
-3 8 12 13 hydrophobe
-5 1 14 16 17 18 rings
-5 3 4 9 10 11 rings
-6 5 6 9 10 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.9975
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18192725448876249549
-10319926 262 18267840922870095208
-105312 117 18041827407833196629
-10608611 8 18271802471158651528
-10646746 165 18411415120574581784
-1100329 8 16902164690791562040
-11405975 8 18341892974733632056
-11796584 16 18337394825884288950
-12173636 292 18337100190404882605
-12236239 1 17023176171856251226
-12403259 226 18198623430846949547
-12403259 415 18343867736087161328
-12500047 106 18408885105564006990
-12507560 40 18201717405655618584
-12788726 201 18044659938564012945
-12954195 1 18341899567365941471
-13140716 1 18119526532051585259
-13464514 151 18056765321025674100
-13544592 145 18342741772003664148
-14178342 30 18261096509427555882
-14790565 3 17764040068494520912
-15042514 8 18191313873862892507
-15219456 202 18131349752172671032
-16752209 62 18261668263631689851
-16945 1 18334856173330276851
-18186145 218 18341892957221609152
-19049666 15 18272934920821710962
-200 152 16343698798975476924
-20510252 161 18341890852782385153
-20645477 56 18410015403554628069
-20645477 70 17275106133152299572
-20681677 76 18131061684363372584
-20693207 138 18201172047840496388
-20871999 31 18335712671423813332
-21033648 29 18264482897382704821
-21065201 7 18408320008343286978
-21279426 13 18268719312233123078
-22182313 1 18059575845288753384
-22943178 12 18201434822397958600
-23402539 116 18195792193085541551
-23419403 2 17271144743213101497
-23526113 38 17845923117470479536
-23557571 272 18339358682015154104
-23559900 14 18342740677129667748
-23845131 108 18122074105205114153
-25 1 18198904703928516253
-2748010 2 18191312585372170799
-283562 15 18337663230884900523
-350125 39 18337116657625792075
-495365 180 17631997681711086408
-5104073 3 18343300379702802616
-559249 180 18261672563643299226
-59755656 215 18411703162704228127
-59755656 520 18129389202992875361
-6049 1 18200597020122891280
-633830 44 18059001783527489308
-77492 1 17023177262661925872
-81228 2 18190463942599375649
-84936 182 17836633129201107129
-9709674 26 18272085058573751828
-9862522 239 17677879159303253437
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-405.25
-8.97
-3.26
-1.24
-7.81
-0.93
-0.21
--2.91
-1.38
--4.26
--0.47
-0.99
--0.58
-1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-869.454
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241948.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241948.sdf
deleted file mode 100644
index 84ab37281dd6e9a4a69f1198b3be7ebc91ef2e8c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241948.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-24905159
-  -OEChem-10052115163D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    4.3772   -0.4362    1.2754 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2793   -0.1868    2.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2710   -1.3618    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8656    0.7546    0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7335    1.4120    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7606   -1.4951    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8360    1.0795    0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1303   -3.1136   -0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0652   -2.4913   -1.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9969    1.4899    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5233   -0.8285   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7942   -0.5889    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9200    0.4426   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4150    0.7685   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5159    2.5082   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6691    2.1693    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2017   -2.1467   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4670    0.7653    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7587    1.0824   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6549    1.0888   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9985    1.4029   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9466    1.4062   -2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3349   -2.7331    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3766   -0.9880   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8001    0.7664    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7751    3.2886   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4239    2.9961    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7582    2.0200   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8958    2.9368    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3054    1.4386    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5598    2.6501    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2782    0.5281    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1541    1.0954   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0011    1.6503   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1333    1.6550   -3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5823    1.7525    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0546   -3.5318    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7778   -1.7932   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2577   -3.4618   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8465   -1.9310    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7410   -1.1479   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1456   -0.2405   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 24  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 17  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905159
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-40
-19
-3
-5
-4
-37
-8
-41
-33
-16
-18
-35
-21
-15
-26
-31
-17
-23
-13
-39
-22
-11
-36
-38
-10
-14
-34
-24
-27
-20
-12
-25
-42
-29
-28
-30
-2
-7
-6
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.33
-10 0.26
-12 0.11
-13 0.23
-14 0.05
-17 0.41
-18 -0.15
-19 0.2
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.47
-24 0.11
-3 -0.65
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.42
-37 0.15
-38 0.4
-39 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.76
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 7 donor
-1 9 cation
-1 9 donor
-3 10 15 16 hydrophobe
-3 4 6 12 cation
-3 6 8 23 cation
-5 4 5 11 12 13 rings
-6 14 18 19 20 21 22 rings
-6 6 8 11 12 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.6662
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.192
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 17458893861127370650
-11049842 53 18052854435654233860
-11725454 13 16844996914781558064
-12107183 9 18264487291550213976
-12236239 1 17969510483506184669
-12403259 327 18130779045487467736
-12422481 6 18116433635363934160
-12549972 3 17129895783522648486
-12623949 98 14131350665143996497
-12633257 1 18412539890968679920
-12788726 201 18122923180888494683
-12892183 10 18199741613182656576
-13140716 1 18124057649719121779
-13583140 156 17489292136240404298
-13726171 33 17699039423641516464
-14178342 30 18342470235301526229
-14420673 8 18268434525747183286
-14739800 52 18127409184278161448
-15537594 2 17822292332600352834
-15842332 3 18042417995663647668
-16110190 28 18264757780539113002
-16752209 62 18269005339547645519
-17349148 13 18412257363740403767
-173720 79 18334864918226459421
-17780758 139 18340186537140261082
-17818456 19 18336549317688695740
-1813 80 17458625601722168622
-19141452 34 18261383408831903474
-20510252 161 17914637152926033169
-20554085 129 17987790797011841761
-20600515 1 18131075913437634968
-20645477 70 16226884613529413668
-20693207 138 13912612683637011712
-21033648 29 16702032980010318896
-21065201 7 18057627497129331668
-212916 134 18130230358930532233
-21304303 282 18129360645907993861
-21756936 100 17127025174598275216
-23557571 272 17702966818987724293
-23559900 14 17987820535243989180
-23598288 3 18263094347862153027
-23598291 2 17968666020153338780
-25147074 1 18187655755104434557
-312423 11 18041572458421186830
-3886686 26 18267306430505560123
-495365 180 16988011478769642845
-5104073 3 18408882971071172288
-56633871 153 18043799893139188090
-573450 72 18410012169074794200
-58807428 26 18338245851598581507
-7064713 232 18412538795677900242
-7097593 13 18333730230188827228
-7615 1 18115878575329187837
-77492 1 17896611771731592501
-9849439 229 17841452340406120561
-9862522 239 18262231102343346629
-9981440 41 17060056995770821577
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.13
-10.05
-2.98
-1.93
-6.28
-1.77
--0.08
--1.09
--5.66
--3.62
-0.41
-1.74
--0.9
--2.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-972.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241949.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241949.sdf
deleted file mode 100644
index 25afcdb886ba558c562c14ce962c4e68409515f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241949.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905232
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.9355    1.0457   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6492    1.4021    0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2885   -0.9488   -0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9347   -2.9750   -0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5672   -2.9296    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5485    0.1346    0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7611    0.1345    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9503    2.0678   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8694   -0.8706    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1234   -0.3030   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0050    0.2308    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4190    0.2063    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0418    2.8952    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7247    2.9708   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7964   -2.2592   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2653    0.2304   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6597    0.2067   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9611    0.1586    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2172    0.1582    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3475    0.1350    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0934   -2.2851   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5347    0.2303   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9069    0.2060   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3585    0.1584   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9129    1.5605   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2116    2.2491    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8713    3.6079    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1227    3.4631    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6676    2.3789   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5477    3.6851   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7934    3.5416   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8459    0.2673   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3214    0.1385    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7473    0.0974    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9851   -2.8887   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1512    0.2676   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5589   -3.9404    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2972   -2.4234    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5856    0.2235   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3551    0.5683   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0872    0.1061    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 24  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905232
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 0.31
-10 0.11
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-18 -0.15
-19 0.31
-2 -0.71
-20 -0.15
-21 0.47
-22 -0.15
-23 -0.15
-24 0.41
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-40 0.4
-41 0.4
-5 -0.9
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 7 donor
-3 1 3 10 cation
-3 3 4 21 cation
-3 6 7 24 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 3 4 9 10 15 21 rings
-6 6 17 19 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C061000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.8389
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.207
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17895768283162404778
-10411042 1 17978792312304259678
-12107183 9 17623862223399683393
-12236239 1 17703791383899083939
-12403259 415 17749107773276683461
-12616971 3 18060420188345234591
-12730499 353 18336271227045422425
-13009979 54 17272857502718906770
-13140716 1 18338799039560805026
-13533116 47 18342740710893417569
-13631057 29 17841138172137793759
-13836976 161 18343584031901260990
-13911987 19 18120669173266934428
-13955234 65 18411412904339925850
-15375358 24 17749105621229127041
-15961568 22 16733272355939573780
-17138139 8 17557113376290985623
-17818456 19 17271176310505672809
-17844677 252 18336831896994085237
-1813 80 17914348879116534630
-18186145 218 17604150324775989577
-200 152 18272367521435249203
-20369508 70 17968651610744087810
-20511986 3 17631996603284333585
-20554085 129 17774147050840680056
-20600515 1 16081369717134386933
-20612939 158 18412546500432413269
-20645477 70 18335421248828240626
-21033648 29 17748819701166993821
-21065201 7 16587749728433854339
-21709351 56 18270401564173832749
-22149856 69 18264506108476969923
-2255824 54 18342462513198598606
-23557571 272 17095526154256156463
-23559900 14 16660650630958499066
-25147074 1 17916600746958645592
-3004659 81 17775004552948818815
-312423 11 18130799905811197953
-42630746 31 18413668020058013922
-4340502 62 18341326794437120826
-46194498 28 18259985950753563221
-474 4 18270679891425137024
-495365 180 18408320012490600312
-5281201 14 18260547775441643405
-6025842 7 18412263947614083766
-6034566 193 17828494900477380228
-6327066 14 17973729366106129708
-633830 44 18057630757099335416
-70251023 43 18268995284659998642
-7471813 234 18059290955575724456
-77492 1 17704076161615870570
-8272917 22 18412266124967246093
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-11.83
-2.8
-1.33
-12.84
-0.56
-0.11
--2.97
--1.86
--6.48
--0.26
-1.04
--0.5
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.586
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1241950.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1241950.sdf
deleted file mode 100644
index 80cc1029797f4c82fe9023eb81ea841157f7a539..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1241950.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905228
-  -OEChem-10052115143D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    3.2431    1.0396   -0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9625    1.4009    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5835   -0.9601   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2259   -2.9814   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8662   -2.9271    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2197    0.1568    1.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4521    0.1606    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3435   -0.0991   -0.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2588    2.0580   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1727   -0.8729    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3156    0.2319    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4249   -0.3099   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1040    0.2128    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0077    2.9587   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3832    2.8884    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0942   -2.2613   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9755    0.2372   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3656    0.2187   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6168    0.1701    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8932    0.1754    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9989    0.1518    1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2655    0.2425   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3836   -2.2958   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6329    0.2234   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0544    0.1809   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2161    1.5470   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0807    3.5329   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9270    2.3646   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8303    3.6698   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4706    3.4598    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2135    3.5981    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5713    2.2438    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5792    0.2702   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0431    0.1499    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3754    0.1180    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9049    0.2780   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2699   -2.9028   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0068   -2.4176    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8538   -3.9379    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3038    0.2519   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7597    0.0941    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2380    0.3271   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5121   -1.1036   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 23  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905228
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-5
-7
-10
-9
-1
-6
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 0.31
-11 0.23
-12 0.11
-13 0.05
-16 0.41
-17 -0.15
-19 -0.15
-2 -0.71
-20 0.31
-21 -0.15
-22 -0.15
-23 0.47
-24 -0.15
-25 0.41
-3 -0.57
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.4
-42 0.36
-43 0.36
-5 -0.9
-6 -0.62
-7 -0.51
-8 -0.71
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 7 donor
-1 8 donor
-3 1 3 12 cation
-3 3 4 23 cation
-3 6 7 25 cation
-3 9 14 15 hydrophobe
-5 1 2 10 11 12 rings
-6 13 17 18 19 20 21 rings
-6 3 4 10 12 16 23 rings
-6 6 18 20 22 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C060C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.1643
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-67.827
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18050568435776475830
-10595046 47 18343582954365479833
-10693767 8 18059306349192493406
-12107183 9 17623862219057191361
-12236239 1 17703792479094638971
-12403259 415 17749395857891518921
-12616971 3 18060421287682789029
-12730499 353 18335707173274869562
-12788726 201 17060349504671484201
-13009979 54 17272857498534722250
-13140716 1 18338800134877685786
-13533116 47 18343022181448612345
-13631057 29 17841140371034468207
-13836976 161 18343303656589145902
-13911987 19 18120670264331039380
-13955234 65 18411412904477062898
-14170010 4 18411416207728789336
-15961568 22 16805612524592453660
-17844677 252 18336831892598904165
-1813 80 17914068499461979486
-18335252 98 18337113492562137499
-19427546 62 18263363749458830782
-1979834 28 18115026419579560836
-200 152 18272650091480914331
-20157964 124 18409449206394856473
-20511986 3 17631998797859647617
-20554085 129 17773584100897769296
-20612939 158 18412266124972559580
-20645477 70 18335702719678782530
-21033648 29 17748820800541484517
-21065201 7 16515693233817876938
-21403212 168 18270669966552268976
-221357 26 18188205408277275645
-23081809 10 17917712397160713337
-23522609 53 17631191795929353145
-23557571 272 17095526154124287687
-23559900 14 16660652830103099938
-239999 70 18186801370440788930
-25147074 1 17917444072403445657
-3004659 81 17917713465642290590
-312423 11 18130799905768999976
-335352 9 18411706496268444718
-3472631 163 14924525099010024382
-4098825 35 18338514133005633173
-42630746 31 18413106165342384586
-4340502 62 18340763835999337922
-46194498 28 18260266321865637037
-474 4 18270400619877477496
-495365 180 18408321112149947136
-5281201 14 18260548874863587372
-6025842 7 18412263943498451542
-6034566 193 17828495995857558020
-6327066 14 18046069530427093044
-70251023 43 18268995284881518706
-7471813 234 18059292050945359256
-8272917 22 18411985754034507332
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-474.64
-13.31
-2.72
-1.33
-17.5
-0.56
-0.21
--2.83
--2.8
--6.81
--0.31
-0.89
--0.48
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1057.922
-
-> <PUBCHEM_SHAPE_VOLUME>
-249
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242024.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242024.sdf
deleted file mode 100644
index 63bb8ddb7402929432bf643f44f04d28d4f5ad69..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242024.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-135947973
-  -OEChem-10052115163D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    5.5282    0.3836   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0329    0.9876   -0.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7510    1.3969   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3206   -1.0621   -0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8815   -3.0317   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5006   -2.8887   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0933    1.9673   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8876   -0.8841   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1717   -0.3684   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0585    0.2526   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3819    0.2870   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0779    2.8162   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0386    2.8538    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7622   -2.2693   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1278    0.3185    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0295    0.2879   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5211    0.3512    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4694    0.3183    2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4228    0.3208   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0741   -2.3899   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1686    0.3524   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0435    1.4203   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1252    2.1816   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9374    3.4945   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1686    3.4233   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0584    2.2460    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8968    3.5335    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1272    3.4614    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4640    0.2628   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1073    0.3754    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8086    1.1848    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8930   -0.6009    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2024    0.3721    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9215    0.3211   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9494   -3.0301    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3518   -2.3469   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5468   -3.8988   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8813    0.4025    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947973
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-6
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.23
-11 0.05
-14 0.41
-15 -0.14
-16 -0.15
-17 -0.15
-18 0.14
-19 -0.15
-2 0.31
-20 0.47
-21 0.08
-29 0.15
-3 -0.71
-30 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 9 cation
-3 4 5 20 cation
-3 7 12 13 hydrophobe
-5 2 3 8 9 10 rings
-6 11 15 16 17 19 21 rings
-6 4 5 8 9 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66C500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.8337
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269006284229980089
-10319926 262 18269815632947670200
-11725454 13 16841021102352723504
-11796584 16 18270403785706263502
-12236239 1 17676202507165518142
-12500047 106 18411978036178768828
-12553582 1 18119242007332024779
-12716301 132 18342444950560120690
-12788726 201 18192168193795683471
-13140716 1 18122632914319249819
-13464514 151 17701263520751812648
-13878862 14 16968578487677742145
-13965767 371 17897159113869286188
-15042514 8 18265060317534341235
-16752209 62 18263627585126331975
-16945 1 18410571833831999127
-19049666 15 17989212516542525802
-20510252 161 18343020042539178841
-20600515 1 17760340568369776851
-20645477 70 14563071638389895152
-22112679 90 17967243213447197732
-22907989 373 18261381295750452517
-23175994 123 17060071375516663584
-2334 1 18338234843729218447
-23402539 116 18340763853179350423
-23419403 2 17345462876880128337
-23493267 7 18272088271225230760
-23526113 38 17560521694785230284
-23557571 272 18272093842056639936
-23559900 14 18201162045262720558
-23598291 2 17604132741211379210
-2748010 2 18193566567002875263
-283562 15 18411417354058062395
-3286 77 16700902793615448987
-350125 39 18266467490675244187
-458136 41 17980209591149704481
-559249 180 18335698292179761338
-57527295 17 17131267931195164316
-59755656 520 17988092062986803401
-6049 1 17988356095758407920
-633830 44 17771348573881899941
-77492 1 17603862334323159412
-81228 2 18339081613637413699
-84936 182 17623842431974715873
-90525 40 18187364332967804238
-9862522 239 17895469203157089461
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-7.5
-3.1
-1.36
-6.46
-1.15
--0.45
--2.98
-0.88
--4.83
-0.14
-0.8
--0.65
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-880.195
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242025.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242025.sdf
deleted file mode 100644
index c4621ef8619da84cedbefadf0351aa5eb4ff4b8f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242025.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-24905284
-  -OEChem-10052115163D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.2255   -0.6139   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2734   -0.8543   -1.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4338   -0.1858   -1.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4979    1.4818   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1493    1.9374    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0595    0.8471    2.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3546   -1.1598   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6085   -0.5376   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3973    0.4005    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0600   -1.1874   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1526   -0.5861   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0705   -2.3627    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3442   -2.3350    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1317   -2.9366    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5185    0.5941   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1709    1.0487    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4872    0.7147   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3590   -3.0197    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9712    0.9200   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6496    0.6322    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6724    1.3990   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2145    2.0878    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0291    0.8234    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0520    1.5899   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7304    1.3021   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1605    0.3262   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2726   -2.7943    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1408   -3.8514    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9944   -1.5184   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0326    0.9014    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0449    1.4276   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9490   -3.2374   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9392   -2.3686    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1987   -3.9683    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1146    0.2562    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1554    1.6250   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9568    2.8111    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3239    0.1972    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9998    1.3791    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5575    0.5987    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5981    1.9621   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8045    1.4504    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905284
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-30
-28
-18
-36
-17
-25
-38
-35
-23
-34
-5
-29
-8
-21
-6
-19
-24
-37
-41
-11
-13
-20
-9
-42
-14
-16
-15
-22
-7
-40
-26
-10
-39
-1
-33
-32
-4
-3
-27
-31
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.36
-10 0.08
-11 -0.15
-12 -0.14
-13 -0.15
-14 -0.15
-15 0.54
-16 0.41
-17 0.42
-18 0.14
-19 -0.14
-2 0.3
-20 -0.15
-21 -0.15
-22 0.47
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.71
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.9
-7 0.05
-8 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 6 donor
-3 3 4 15 cation
-3 4 5 22 cation
-3 5 6 16 cation
-5 2 3 8 9 15 rings
-6 19 20 21 23 24 25 rings
-6 4 5 9 15 16 22 rings
-6 7 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-017C064400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.8536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.129
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 14851606531590559743
-11370993 144 15068607297847806584
-12107183 9 18114450207473432970
-12390115 104 18262248810319473358
-12422481 6 17022895749231126198
-12633257 1 18187643652382824132
-13583140 156 15791722044539629380
-13631057 29 18267015241003649623
-14068700 675 17975692011383076679
-14251764 30 11891598110802589232
-14251764 38 17915171541215620008
-14341114 176 15357694189368278740
-14739800 52 17916566683989466882
-14840074 17 17894634768452847548
-14931854 50 17989202612601713945
-15183329 4 17060627672623746148
-15188451 53 12757156809444880617
-15348495 7 15357700829303588492
-17780758 139 12685085995122868197
-18222031 100 9655576292838208630
-19489759 90 17917993910227770132
-19784866 240 8790877476497056569
-20511986 3 18201143352800507725
-21033648 144 18261668190928729567
-21033648 29 17095804292296667647
-21033650 10 16056600920180208835
-21298829 104 18340207380549086949
-21315759 148 14056712440480753452
-21756936 100 18343589563829538043
-22950370 63 9511466640911776598
-23559900 14 16557058931724900631
-23569917 315 18334292089227019170
-2838139 119 18131066048065885160
-312425 54 13407062683362465428
-329604 57 12031793578342544440
-34797466 226 16056593304786350888
-38570 142 18198362696256527894
-397830 11 13840271441816990036
-4098825 35 15697736821616366989
-469060 322 18043549398093626515
-474 4 18336544932632328267
-474113 269 12901843761333060849
-5104073 3 18041282088678515747
-5385378 56 18334293124598038530
-59682541 52 17203055075991163116
-59755656 520 18410292531650045022
-6034566 193 17969517059290836980
-6058803 2 17912351045299001631
-6328613 192 18264211490885242844
-7226269 152 18343024410858951080
-7288768 16 18187375311278798747
-7970288 3 10159697979995492092
-9981440 41 18341896315685938634
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-483.71
-14.9
-2.84
-1.51
-12.16
-2.25
--0.07
--13.54
-0.77
--0.03
--0.82
--0.93
--0.41
--1.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1073.941
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242026.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242026.sdf
deleted file mode 100644
index 9d957c761f0960535275c1566b4912637e4dca0b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242026.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-24905287
-  -OEChem-10052115163D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    4.1461    0.3446    2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1592    1.0085    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8752    1.4028   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4668   -1.0259    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0516   -3.0121    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3277   -2.8970   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2068    2.0006    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3124   -0.3458    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0363   -0.8764   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1965    0.2504   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2417    0.2680   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2417    2.8450   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0828    2.8905    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9261   -2.2629   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0142    0.2986    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8613    0.2549   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0258    0.3029   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4062    0.3159    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2532    0.2726   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2351   -2.3564    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5143    0.3212   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1613    1.4650    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3296    3.4407   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0932    3.5336   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3389    2.2080   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1646    3.4880    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0662    2.2861    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9311    3.5801    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5326    0.3083    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2734    0.2307   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7201    0.2619   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1157   -2.9862    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1833   -2.3653   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3628   -3.9075   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9200    1.2272   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9442   -0.5570    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8451    0.3076   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5471    0.3494    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905287
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 -0.14
-18 0.08
-19 -0.15
-2 0.31
-20 0.47
-21 0.14
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-38 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 20 cation
-3 7 12 13 hydrophobe
-5 2 3 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 4 5 8 9 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.235
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270099294030969056
-10411042 1 17906175409986300007
-10646746 165 18343019986926110776
-11582403 64 17125874835393483696
-11725454 13 17128414741676578200
-12107183 9 18045775690212202010
-12236239 1 17676487285003766958
-12403259 415 17917713522025446048
-12500047 106 18412261710220868116
-12553582 1 18120941860761363819
-12788726 201 18191321569874009267
-13140716 1 18122634013867807403
-13583140 156 17989194954874874606
-13878862 14 16967736261744485465
-14178342 30 18409728439356252314
-15042514 8 18265341796853505003
-16752209 62 18336540603226159487
-16945 1 18410861005421778719
-1741750 31 18341051805040492121
-18186145 218 17988933227704233872
-19049666 15 17916878932259172486
-200 152 16443336628704936918
-20510252 161 18343305906951341017
-20645477 56 18411989035289671181
-21033648 29 17418085530006381432
-21065201 7 18412265043252828086
-22149856 69 17830755162527326705
-22182313 1 18265348218061156095
-22907989 373 18261669376413205765
-2334 1 18337957766830667375
-23402539 116 18341328998135360063
-23419403 2 17201056340082733761
-23493267 7 18272091569823378568
-23557571 272 18201446886713335572
-23559900 14 18200319814981684198
-23598291 2 17676499388295460756
-23845131 108 17980783549558110305
-2748010 2 18193290589584309959
-283562 15 18411419548865484963
-3091708 16 9055885076085207387
-350125 39 18194131720232412187
-469060 322 18336847350486740337
-5104073 3 18410011023109661808
-5265222 85 18198639894654140030
-559249 180 18335419016168270890
-573450 72 18260542334150316338
-59755656 520 18057895653908673361
-602551 16 18411982498876701114
-6049 1 17988646358385853656
-633830 44 13901637414972630952
-7615 1 17894630400402308252
-77492 1 17676205805684525260
-81228 2 18338526355944045787
-84936 182 17623566454450616609
-9709674 26 18272100391712948934
-9862522 239 17823409405853692621
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-8.53
-3.1
-1.24
-8.32
-0.96
--0.13
--3.1
--0.31
--5.31
--0.07
-1
--0.61
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-879.421
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242027.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242027.sdf
deleted file mode 100644
index 8bba76c9c999f6c427904c578992fca844b54835..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242027.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-24905176
-  -OEChem-10052115163D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    0.9999    0.2521   -2.3196 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6809    0.2078    2.4493 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0918    0.2267    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4558    1.0171    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1637    1.3943    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7951   -0.9999    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4059   -3.0050    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0205   -2.9216    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4911    2.0232    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6288   -0.3351    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3579   -0.8828    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5003    0.2329    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4294    2.9007   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4386    2.8789    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9409    0.2313    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2675   -2.2707    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6471    0.2410   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6296    0.2199    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5822   -2.3335    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0246    0.2186    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0420    0.2393   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7308    0.2281    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7489    0.2369   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4551    1.5003    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5037    3.4855   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2708    3.6013   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4755    2.2883   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5133    3.4629    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4911    2.2508    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2802    3.5791    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0946    0.2117    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4735   -2.9516    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5266    0.2470   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8444   -2.4014    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001   -3.9326    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8264    0.2341   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5281    1.1515   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5262   -0.6675   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905176
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-3
-10
-11
-6
-7
-13
-4
-9
-5
-12
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 0.19
-18 -0.15
-19 0.47
-2 -0.19
-20 0.19
-21 -0.15
-22 0.08
-23 0.28
-3 -0.36
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 10 cation
-3 6 7 19 cation
-3 9 13 14 hydrophobe
-5 4 5 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 6 7 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.5489
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269005184966304721
-10319926 262 18270378569884126032
-11582403 64 17054095413270313889
-11725454 13 17199909381186575160
-12107183 9 18046058255984096242
-12236239 1 17676486172338224822
-12390115 104 18200044936653110777
-12403259 415 17846498153725583104
-12500047 106 18412542085543519606
-12553582 1 18192428795485108371
-12788726 201 18191320470547088787
-13140716 1 18122914385185622595
-13464514 151 17630332926047933177
-13583140 156 17917416636663853202
-13878862 14 16968580682511525609
-14178342 30 18409442562017068283
-14294032 229 18263362509015831077
-15042514 8 18265622172439920187
-16752209 62 18409160043532278499
-16945 1 18410858797987904147
-16988056 13 15738510779755897269
-19049666 15 17917440778126462787
-200 152 16660637505169047406
-20510252 161 18343582984087230025
-20645477 56 18411989031216237017
-20645477 70 14852148638447372288
-20691752 17 17386009403979980866
-21033648 29 17346308307011955592
-21065201 7 18413105074320666194
-22112679 90 17967822668685644332
-23175994 123 17060068072512707312
-23402539 116 18341609369305423679
-23419403 2 17056653092940118083
-23493267 7 18272934895125838288
-23557571 272 18202009827849975453
-23559900 14 18342458200993190308
-23598291 2 17604138255886174618
-2748010 2 18193850236839742879
-469060 322 18336846246812020569
-5265222 85 18199201744979862982
-559249 180 18336263441035118890
-57527295 17 17130986451970894101
-59755656 215 18343023276881953647
-59755656 520 17987529117386313369
-602551 16 18412544349202502106
-77492 1 17676485072821237898
-7808743 9 18337678524841896360
-81228 2 18339370776779683571
-84936 182 17624409775742906673
-9862522 239 17750787758166511645
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-428.01
-9.23
-2.94
-1.44
-9.31
-0.84
--0.15
--2.91
-0.4
--5.61
--0.01
-1.37
--0.61
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-938.931
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242028.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242028.sdf
deleted file mode 100644
index 3c854b5317a49be3a587a4a8d7912cac97f5221e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242028.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-135947974
-  -OEChem-10052115163D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    1.1366    0.2608   -2.4329 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0549    0.2854    2.1949 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3447    0.3044   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2050    1.0002    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9191    1.3938    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5174   -1.0336    0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1043   -3.0210    0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2774   -2.9074   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2523    1.9931    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3608   -0.3541    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0843   -0.8856    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2416    0.2408    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2579    2.8595   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1549    2.8612    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1979    0.2576   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9764   -2.2724    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8422    0.2673   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9471    0.2633    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2879   -2.3645    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3406    0.2792    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2357    0.2830   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9849    0.2891   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2087    1.4578    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3357    2.2382   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1089    3.5489   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3429    3.4561   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2356    3.4571    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0034    3.5510    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1597    2.2410    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4606    0.2553    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1704   -2.9939    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7252    0.2902   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1349   -2.3763   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3108   -3.9181   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6189    0.3093   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947974
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 0.19
-18 -0.15
-19 0.47
-2 -0.19
-20 0.19
-21 -0.15
-22 0.08
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 10 cation
-3 6 7 19 cation
-3 9 13 14 hydrophobe
-5 4 5 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 6 7 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66C600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.2081
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270380768981267024
-10646746 165 18343301457549818952
-11582403 64 17126156306001374152
-11725454 13 17414961756825577184
-12236239 1 17748826353918178662
-12500047 106 18411979135658683060
-12553582 1 18121226642947307955
-12788726 201 18119547649952079083
-13140716 1 18122916588398343923
-13464514 151 17629771067074266256
-13583140 156 17988911280838004690
-13878862 14 16968019935797212353
-13965767 371 17899131611732794112
-14178342 30 18410011009444141419
-14294032 229 18262802853239080741
-15042514 8 18265341792611278827
-16752209 62 18408599296854855987
-16945 1 18338804506658514027
-1741750 31 18341333275806631593
-19049666 15 17917444076861773726
-20510252 161 18271247213449245161
-20645477 70 14851867167776210920
-20691752 17 17386010503539055394
-21033648 29 17274812567816309624
-21065201 7 18412547617683163778
-22112679 90 17967542297668509556
-22149856 69 17830754063026261449
-22182313 1 18265629688774547879
-2334 1 18338240341366472035
-23402539 116 18341890848592971327
-23419403 2 17128715080618807057
-23493267 7 18273216370186970984
-23557571 272 18202010935914627540
-23559900 14 18200320914451146398
-23598291 2 17604160314917231044
-2748010 2 18193572064582119543
-350125 39 18194133910728984739
-469060 322 18336847346292038817
-59755656 520 18129389194186578417
-6992083 37 17822006497445658332
-7615 1 17895195549278764796
-77492 1 17676488380093742340
-81228 2 18339092600216536931
-84936 182 17623567549698912665
-9862522 239 17750788857604299357
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.43
-7.9
-3.05
-1.4
-6.36
-1.06
-0.13
--2.94
--0.98
--5.09
--0.17
-1.16
--0.65
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-899.931
-
-> <PUBCHEM_SHAPE_VOLUME>
-220.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242029.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242029.sdf
deleted file mode 100644
index fa467f0ae05666a1968b0149958efe46bb156a61..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242029.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-24905169
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    4.3053    0.3620   -1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1616    1.0136   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8891    1.4008    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4587   -1.0126   -0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0580   -3.0053   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2994   -2.9029    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1990    2.0107   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3144   -0.3391   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0504   -0.8762    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2174    0.2456    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3414    2.8295    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9670    2.9247   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2077    0.2555    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9422   -2.2624   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0771    0.3060   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7175    0.2145    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2302   -2.3436   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4563    0.3152   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0966    0.2237    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9661    0.2741    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7033    0.3662   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1451    1.4805   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4413    3.4192    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5156    2.1754    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1868    3.5218    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0524    3.5179   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8047    3.6189   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8734    2.3386   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6896    0.3373   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0532    0.1743    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1032   -2.9684   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4925    0.1913    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1476   -2.3761    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3335   -3.9130    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0252    0.2781    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2288    0.4055   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0153   -0.5584   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9967    1.2595   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905169
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-7
-8
-4
-10
-6
-11
-5
-3
-9
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 0.08
-19 -0.15
-2 0.31
-20 -0.15
-21 0.28
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 17 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 18 19 20 rings
-6 4 5 8 9 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.354
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269287759285812033
-10319926 262 18126818643812520792
-11582403 64 16263977600222830168
-11725454 13 16697184094976719608
-11796584 16 18200037240572941190
-12173636 292 18337660928313015957
-12186901 62 18413111666699612220
-12236239 1 17676480675033280618
-12390115 104 18200887162639192921
-12500047 106 18341047441569802268
-12553582 1 18192145117179540899
-12714826 92 18342461490405356826
-12788726 201 18260827158943536155
-12954195 1 18272657831069984487
-13140716 1 18122619720290492915
-13878862 14 16969980365029523977
-14022347 108 17974275822989047227
-15842332 3 17749936813486158002
-16752209 62 18337378426780995083
-16945 1 18339069488929153155
-18186145 218 17917992758965473640
-18785283 64 17255687391837941497
-19049666 15 17917711283967663826
-20510252 161 18271799181234613721
-20693207 138 17845944055900121212
-20871999 31 18412552037125338268
-21065201 7 18341608239918831194
-21618674 53 17967543367331669792
-22907989 373 18188473757738737821
-23175994 123 16988293053000073504
-2334 1 18267294353547302395
-23366157 5 17826506669900785763
-23419403 2 16912814986063120241
-23493267 7 18343304743110038704
-23557571 272 18202293510582366204
-23559900 14 18202284655187521958
-23598291 2 17676758799998758538
-2748010 2 18194684766064998047
-312425 83 18045254650676262932
-350125 39 18267585702601241531
-458136 41 17980770342069327289
-559249 180 18336828585832899062
-57527295 17 17130986456186753236
-59755656 215 18201721739130005423
-59755656 520 17702122286925886633
-6049 1 17845651576879796408
-633830 44 17702934834245250689
-7615 1 17677031517431872016
-77492 1 17676757739015177514
-7808743 9 18336550425943401316
-81228 2 18338792446363707129
-84936 182 17552904145126853665
-88987 49 18337659876256836496
-90525 40 18260547822612267751
-9862522 239 17896587393660997573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-8.6
-3.1
-1.35
-9.19
-0.91
--0.26
--3.19
-2.4
--5.31
-0.32
-1.38
--0.61
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-875.574
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242030.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242030.sdf
deleted file mode 100644
index 51c56b9f4164291428b9905ee7e4282335d5f041..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242030.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905161
-  -OEChem-10052115143D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    5.4737   -0.1310    0.2491 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8272    0.3765    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8754   -0.9078    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1982    0.8493    0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9749    1.4094   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2316   -1.3402    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5682   -3.1235    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4457    1.1701   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2211   -2.6961   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3675    1.6952    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1741   -0.5138    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8382   -0.8720   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1511    0.3561   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2745    0.5628   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3946    2.5576    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4776    2.5644   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5484   -2.2323   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9246    0.6664   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0041    0.6600    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0337    0.9640   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3041    0.8670   -1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3837    0.8605    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8285   -2.6290    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4272   -1.1137   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2453    1.0384    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5621    3.2695    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3242    1.9343    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3271    3.1289    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6482    3.2766   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4118    3.1359   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4663    1.9460   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3704    0.5922   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5119    0.5838    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8004    0.9449   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9362    0.9468    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6207   -3.3696    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7623    1.7044   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5591   -2.0562   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0547   -3.6935   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1067   -1.9581   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4124   -1.4824   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7611   -0.5044   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 24  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905161
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-12
-4
-2
-10
-3
-7
-5
-11
-6
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.33
-10 0.26
-11 0.11
-13 0.23
-14 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.2
-21 -0.15
-22 -0.15
-23 0.47
-24 0.11
-3 -0.65
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.42
-38 0.4
-39 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.76
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 donor
-1 9 cation
-1 9 donor
-3 10 15 16 hydrophobe
-3 4 6 11 cation
-3 6 7 23 cation
-5 4 5 11 12 13 rings
-6 14 18 19 20 21 22 rings
-6 6 7 11 12 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.913
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.192
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340209579788315217
-10319926 262 18270949241888409216
-10411042 1 17978510068560038515
-105312 117 18115580444843700565
-10595046 47 18190182480713626436
-10835480 77 18273490187754470720
-11112241 14 17059753603898305466
-11315181 36 18261672674974552892
-11405975 8 18412265060211482768
-11545043 162 18272368702377202008
-11796584 16 18413108342996506506
-12107183 9 18191300481990748840
-12236239 1 17749670787332834733
-12293681 4 17989212520722033873
-12422481 6 18042675105765700042
-12500047 106 18412259536619464493
-12616971 3 17095525098084721404
-12643181 29 18340489951047991254
-13140716 1 18193846934189279571
-13167823 11 18334857268525669410
-13583140 156 17703782656984409352
-14294032 229 18263354816866619045
-14420673 8 18265053544597729826
-14790565 3 17765441937261344137
-15021287 119 17385446522640288252
-15042514 8 18192999451100579499
-15183329 4 18261109656317160932
-15537594 2 17676487207984571202
-16752209 62 18337096982454494459
-17093844 174 18410569596233218096
-17844677 252 18339084903477426080
-1813 80 17167582679163901342
-19141452 34 18334294249805266308
-20510252 161 18271248352100953177
-20554085 129 17986653901830374865
-20600515 1 18271821093821063428
-20681677 155 18333167258887157360
-21033648 29 17274810360129045570
-21065198 57 18271243927915567792
-21065201 7 18411131480633673872
-21236236 1 18412261757454926269
-21279426 13 18271250409205886102
-21315763 178 17676201356578454720
-21756936 100 17774445980459012241
-23402539 116 18342171167796425644
-23559900 14 18201165373593317148
-23598291 2 17677337237171875924
-3004659 81 18408045126594978302
-312423 11 17823430468199030717
-350125 39 18410012122568872683
-4214541 1 18410574011148361584
-5104073 3 18411418444890111456
-5265222 85 18198071468374420086
-5385378 56 18195254304440190473
-559249 180 18335416851077252090
-56616090 46 18269560446395009525
-573450 72 18335980943317653912
-59755656 215 18410853253058797631
-59755656 520 18270965648879821897
-7226269 152 17988927721361378400
-7970288 3 17832707151004111483
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.13
-12.87
-2.93
-1.14
-15.46
-1.68
-0.06
--2.29
--0.62
--5.08
-0
-0.52
--0.45
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-257
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242031.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242031.sdf
deleted file mode 100644
index 0123edab751f5dfdbfa9e4e75603a3b383670299..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242031.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-24905162
-  -OEChem-10052115163D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    4.3229    0.3620    1.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5261    0.9036    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7686    0.9988    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5456    1.0254    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3048    1.3917   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8164   -0.9770    0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4596   -2.9891    0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1628   -2.9246   -0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5726   -1.2952    1.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5521    2.0376    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4704   -0.8794   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6994   -0.3228    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6549    0.2274   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7330    0.2144   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8447    2.8223   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1660    2.9818    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3702   -2.2652   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7307    0.2845    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0736    0.2722   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0782    0.1319   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4189    0.1898   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4212    0.1197   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5988   -2.3097    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4755    1.5233    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1292    2.1466   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9720    3.3951   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6687    3.5262   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2672    3.5608    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9647    2.4203    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9760    3.6890    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4550    0.3418    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3126    0.0757   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4581    0.1723   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6900    0.0538   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4513   -2.9196    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6656   -2.4120   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1332   -3.9336   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4501   -1.7198    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2473   -1.6535    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 19  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905162
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-21
-24
-6
-14
-20
-23
-5
-13
-8
-15
-18
-11
-19
-22
-16
-17
-12
-9
-10
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.45
-10 0.26
-12 0.11
-13 0.23
-14 0.05
-17 0.41
-18 -0.15
-19 -0.01
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.47
-3 -0.65
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.42
-39 0.42
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 -0.98
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-3 10 15 16 hydrophobe
-3 4 6 12 cation
-3 6 7 23 cation
-5 4 5 11 12 13 rings
-6 14 18 19 20 21 22 rings
-6 6 7 11 12 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05CA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.1992
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.192
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18342164571644017994
-11049842 53 18119838853241037494
-11545043 162 18272380754477427574
-11552529 35 18266728250950800786
-11582403 64 17771599296823888045
-11725454 13 17773575157747112676
-12107183 9 18045773495309860120
-12160290 23 18337691775290089207
-12236239 1 17603868956962373926
-12403259 415 17988940950055315372
-12553582 1 18048896361504374375
-12633257 1 18059021716485891819
-12788726 201 18045803409361762035
-12892183 10 18338507642893116330
-13140716 1 18122640611058899819
-13583140 156 18130493206934429146
-13965767 371 17827364280306507133
-14178342 30 18408329864823856239
-14420673 8 18119525432640983354
-15375358 24 17775002354168474500
-15537594 2 17241607222337291282
-15842332 3 17604730973999358044
-16752209 62 18335993042483418871
-16945 1 18337972172219563087
-16988056 13 10435928234987035474
-173720 79 17967535641144290693
-17818456 19 18041838381564321196
-18219364 16 16558746871114920160
-18915476 22 16702035136057131972
-19049666 15 17916605140736283494
-20510252 161 18270978919932887473
-20554085 129 18126543658141503793
-20645477 70 14924222785199561468
-21033648 29 17418371394334231920
-21065201 7 18339659883517893998
-212916 134 18338796698081110717
-21304303 282 18194092198170000719
-21756936 100 17698142283237068696
-22112679 90 17821732757900304604
-22149856 69 17830478094223913785
-23402539 116 18342450500190831359
-23557571 272 18201172012900924908
-23559900 14 18198921240269764990
-23598291 2 17458069269949353526
-312423 11 17458920326187690550
-4340502 62 18267589001373534125
-469060 322 18265358208292243745
-495365 180 17560235791602454846
-5104073 3 18408876327041238344
-573450 72 18186519920996336140
-58807428 26 18189623739474578067
-6049 1 17702688625286653244
-7064713 232 18262508217943939642
-7097593 13 18186795847255141146
-7615 1 17822864181013796676
-77492 1 17531538675334687694
-81228 2 18266481951935306523
-84936 182 17622731916682853993
-9849439 229 18051423863890892761
-9862522 239 17823130130042538917
-9981440 41 17488450902012180075
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.55
-9.37
-3.03
-1.73
-7.02
-0.77
-0.45
--3.03
--3.46
--5.16
--0.67
-2.08
--0.57
-0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-937.172
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242032.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242032.sdf
deleted file mode 100644
index c39dba300496182a644663a0fe87bcaad163965b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242032.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-24905338
-  -OEChem-10052115163D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.1433    0.2795   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6002    0.8497   -1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6034    0.8470    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7932    1.0262    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5032    1.4104    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1216   -0.9982   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7215   -2.9958   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3365   -2.8993    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4767   -1.3963   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8340    2.0266    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6850   -0.8678   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9589   -0.3270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8335    0.2527    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6077    0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7817    2.8937   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7816    2.8934    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5871   -2.2552   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3051    0.2623   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3052    0.2619    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3974    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6999    0.2685   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7000    0.2681    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9014   -2.3306   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7951    1.4984    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8276    2.2732   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8593    3.4831   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6270    3.5895   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8593    3.4830    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8274    2.2729    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6269    3.5893    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7762    0.2582   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7763    0.2575    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2225    0.2642   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2227    0.2636    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7894   -2.9537   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5255   -2.3743    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3104   -3.9102    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8587   -1.8061   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8589   -1.8066    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 20  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905338
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-6
-8
-9
-10
-12
-7
-5
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.45
-10 0.26
-12 0.11
-13 0.23
-14 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.01
-21 -0.15
-22 -0.15
-23 0.47
-3 -0.65
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.42
-39 0.42
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 -0.98
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-3 10 15 16 hydrophobe
-3 4 6 12 cation
-3 6 7 23 cation
-5 4 5 11 12 13 rings
-6 14 18 19 20 21 22 rings
-6 6 7 11 12 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.2969
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.192
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268719316417430801
-10319926 262 18270381855528813048
-10411042 1 17978229692978943563
-105312 117 18116422662081624965
-10595046 47 18262241148609150124
-10912923 1 17967532398333277288
-11315181 36 18187362177511380548
-11405975 8 18412825768439596664
-11796584 16 18342461383907270326
-12107183 9 18046902685161781234
-12236239 1 17676203601965512142
-12390115 104 18200043850021064641
-12403259 415 17989488545753971368
-12500047 106 18412258415632824812
-12616971 3 17240761770909702032
-12788726 201 18192164899703629255
-13140716 1 18122631815060836187
-13167823 11 18333731338638685650
-13583140 156 17988913501362321056
-13760787 5 16008746910222428988
-14508225 48 18195233637305456261
-14790565 3 17693668021539624113
-15042514 8 18265337399033827771
-16087824 20 18411696583869040847
-16752209 62 18336815477275940651
-17844677 252 18341617066092760592
-200 152 16588296232862520806
-20510252 161 18343302604517090361
-20554085 129 17984114025553997177
-20645477 56 18411987936047055817
-20645477 70 16630535007768899732
-21033648 29 17346306116488944448
-21065198 57 18342736338817300248
-21065201 7 18411693305627404082
-21236236 1 18412544306199867165
-21279426 13 18199754652862110246
-22224240 67 18270130011716782241
-2297311 6 18269847556342354094
-23175994 123 17060346257317655032
-23402539 116 18340481266064494903
-23557571 272 18200887243942787044
-23559900 14 18269549606055829296
-23598291 2 17749397008942670364
-2748010 2 18193568762005457063
-283562 15 18411697712691468267
-312423 11 17823431546161923508
-34797466 226 18058181686151731508
-350125 39 18410296925939301521
-4214541 1 18410573989720965376
-5104073 3 18411697665203878258
-5265222 85 18270693090492575838
-5283173 99 18343303656678816616
-559249 180 18336261241848326618
-573450 72 18333725828031835370
-59755656 215 18341895173767657943
-59755656 520 18199751358658941729
-6327066 14 18042678404480471141
-81228 2 18338240487526988769
-9862522 239 17823409401722190661
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.55
-11.38
-3.02
-1.12
-14
-0.81
-0
--3.08
-0
--5.62
-0
-0.59
--0.6
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-937.159
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242033.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242033.sdf
deleted file mode 100644
index 9afe63590afad0a1a172eeb54e85fee7cad815ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242033.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-24905231
-  -OEChem-10052115163D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-    3.9505   -1.9814    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1581   -0.0403   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7936   -0.9508   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8001   -0.1313   -1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8711   -1.7170    1.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8149   -0.0453   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8732   -0.7121    2.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9046    4.0296   -0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0574    0.8333    2.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5517   -1.6746   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3293    0.3590   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0142   -0.1406    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9646   -0.9939    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2374    1.2911   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6653   -2.6386   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3004   -0.7254   -2.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1467    1.7440   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1724   -2.7253    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0759    0.8342   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9860   -0.0107    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4858    2.6560   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9020    3.1311   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4782    1.3113   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4210    3.5602   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9282   -2.2968    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8059   -4.2061    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9940   -2.4354   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5134    2.2349   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7481   -1.5104    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0788   -0.6194   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1757    3.5708   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3001   -2.2736   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9129   -2.1046   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2680   -3.2404   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1360   -3.3232   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6109   -0.1178   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9410   -0.0411   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9367   -1.2880   -3.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2295   -0.2394   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5027    3.0383   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6420    4.6243   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4474   -1.3388    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2518   -2.2242    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7054   -3.0301    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2211   -4.5043   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1765   -4.4081    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6938   -4.8441    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3656   -2.4757   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4959   -1.4647   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7911   -3.1797   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0588   -0.7196   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5673    2.0131   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4441   -2.0574    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3842    1.3677    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0714    0.8985    3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9417    4.3393   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 30  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 29  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 22  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 54  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 20  2  0  0  0  0
- 14 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 39  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905231
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-33
-10
-8
-39
-41
-9
-6
-37
-3
-25
-30
-5
-17
-22
-35
-19
-49
-45
-26
-18
-36
-44
-27
-43
-48
-14
-21
-24
-46
-20
-23
-11
-29
-34
-32
-47
-15
-28
-50
-40
-4
-13
-42
-38
-31
-2
-16
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.43
-10 0.26
-11 0.23
-13 0.11
-14 0.05
-18 0.28
-19 -0.15
-2 -0.57
-20 0.41
-21 -0.15
-22 0.31
-23 0.12
-24 -0.15
-28 -0.15
-29 0.47
-3 0.31
-30 0.78
-31 0.16
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-5 -0.57
-51 0.37
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.15
-6 -0.55
-7 -0.62
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 4 acceptor
-1 6 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-3 10 15 16 hydrophobe
-3 3 5 13 cation
-3 5 7 29 cation
-4 18 25 26 27 hydrophobe
-5 3 4 11 12 13 rings
-6 14 17 19 21 22 24 rings
-6 5 7 12 13 20 29 rings
-6 8 17 22 23 28 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-017C060F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.3332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.356
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 15195298511988440892
-10483366 6 18052793894544699141
-10622 236 17700672202845812279
-10928967 22 18342185414746447550
-11135926 11 18191590963619854804
-11991303 11 17681277654860283661
-12107183 9 18196113065871430545
-12218070 45 17702358789754468662
-12236239 1 17629220470169695545
-12342043 65 17459770283431449691
-12422481 6 17702955708039127230
-12559416 39 18116973543077802858
-12623949 98 16811546722170569835
-12633257 1 16773809107719324577
-1361 87 17967822634495074690
-13911987 19 17684655715432203220
-14114206 34 17459750320223360796
-14674994 50 18056754321868136905
-14844126 61 18049998901067600744
-14950920 106 16917055643112995202
-15361156 5 18262243226872519036
-15484559 13 11833979667910513681
-16628084 112 17104802531980674861
-16728300 4 18269855198091559195
-19301676 85 17687738346603735710
-19315092 285 17488161854902586194
-20775530 9 18411421666273416264
-21033650 10 15502370123694438325
-21133665 82 17182216921136791462
-21796203 349 18195558993710023762
-23559900 14 17313374669015460228
-23569914 152 17831826128936134831
-25025965 108 18051667990117126298
-314194 84 18410856590295430476
-345986 75 18059591186437643096
-44880168 125 17558280825806453630
-46194498 28 16807026539294504884
-4756261 7 9293282942658381533
-484985 159 17823147748177507963
-5309563 4 18335430032189692874
-613672 6 18261098682638881178
-6431902 208 18261958432266117226
-70251023 43 18337941359575639717
-7970288 3 18335993037730016098
-86090 222 17604442906548808258
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-591.36
-13.97
-4.9
-2.41
-9.19
-1.91
-0.59
--16.31
--0.71
-6.88
--1.12
--5.8
--1.76
--1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1298.906
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242034.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242034.sdf
deleted file mode 100644
index fad2e2b69a0fef0fe7936a9084b9664739344ef2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242034.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-24905233
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.7822    1.0407   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5053    1.3905    0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1232   -0.9449   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7758   -2.9751   -0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4246   -2.9411    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6494    0.0936    1.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3459    0.3479   -2.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7916    2.0664   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7208   -0.8784    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8640    0.2175    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9671   -0.3054   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5505    0.1863    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9418    2.8581    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5105    3.0023   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6464   -2.2657   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4473    0.2398   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8323    0.2096   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0326    0.1025    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3288    0.1245    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4095    0.0725    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7572    0.2621   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9276   -2.2806   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1185    0.2304   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5089    0.1464    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7469    1.5643   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0321    3.4195    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7678    3.5732    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1514    2.1885    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5842    3.5694   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4111    2.4360   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3277    3.7203   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0391    0.3044   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3526    0.0590    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7618    0.0064    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8124   -2.8792   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4332   -2.4396    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4149   -3.9506    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8598    0.2693   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5598    0.1181    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0495    0.3838   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3743    0.3755   -2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905233
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-6
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 0.31
-10 0.23
-11 0.11
-12 0.05
-15 0.41
-16 -0.15
-18 -0.15
-19 0.31
-2 -0.71
-20 -0.15
-21 0.1
-22 0.47
-23 -0.15
-24 0.16
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.4
-5 -0.9
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-3 1 3 11 cation
-3 3 4 22 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 3 4 9 11 15 22 rings
-6 6 17 19 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-19
-
-> <PUBCHEM_CONFORMER_ID>
-017C061100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.5898
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.282
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 17680678678984342664
-11725454 13 17750779112033204672
-12236239 1 17632579314244886995
-12403259 415 17821452348286401473
-12616971 3 17988929942275584099
-12730499 353 18337117863862625920
-13009979 54 17273422660264412730
-13140716 1 18339364188484753898
-13631057 29 17770207577486635671
-13911987 19 18120668077965877876
-13955234 65 18412262831123177098
-15375358 24 17821445789813428809
-15842332 3 17631750265355567577
-15961568 22 16516258464488980764
-16752209 62 16415194534514075761
-17138139 8 17485619836013035071
-17818456 19 17199964245241369233
-17844677 252 18337395950738257805
-1813 80 17842573855187581790
-18186145 218 17676489393790641209
-200 152 18200875072052676667
-20511986 3 17560786715563200553
-20600515 1 16153709890055847317
-20645477 70 18407760322227491362
-21033648 29 17894624851220152781
-21065201 7 16588031199141977963
-2255824 54 18343308033245196710
-23557571 272 17167869634239131103
-23559900 14 16732989691256661026
-238 59 18335699412459168422
-312423 11 18059307465076536801
-341906 21 15647050460767654405
-4340502 62 18342174526497332586
-46194498 28 18260265226807212669
-469060 322 17830739021068822779
-474 4 18271806886522214528
-495365 180 18408321111970599112
-5281201 14 18260547779768252709
-6034566 193 17829338230185628860
-633830 44 18129682857758047196
-70251023 43 18269557134990996362
-7471813 234 18059855000735243784
-77492 1 17632300042628506347
-8272917 22 18340776969861499541
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-10.6
-2.8
-1.61
-7.37
-0.59
--0.18
--2.83
--1.78
--6.16
--0.31
-1.88
--0.55
-0.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1028.814
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242109.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242109.sdf
deleted file mode 100644
index 1a731c28bbe62f3f77df3005c80ab6eba96c8fd2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242109.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-24905289
-  -OEChem-10052115163D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-   -4.1667    0.7941   -2.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0542    0.7223    0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7981    1.1991    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2210   -1.3749   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6698   -3.2392   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7003   -2.9633   -0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2279    1.6779    0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.2476    2.7671   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1141   -0.6249    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8021   -1.0618    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0402    0.1077    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2450    2.3196    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3960    0.2230    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3332    2.1980   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5965   -2.4229   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1020    0.4559   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0801    0.1021    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4921    0.5677   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1762    0.4469    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8978   -2.6725   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4701    0.2143    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6639    0.5639    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1196    1.0478    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1109    3.4240   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3511    3.3946   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1449    2.9284    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3721    2.9628    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2352    1.5512    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4444    1.6112   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2135    1.5569   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4122    3.0111   -2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5701    0.5499   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5445   -0.0799    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9878    0.1174    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7346   -3.3543   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5188   -2.3801   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8051   -3.9583   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9803    1.5481    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1273   -0.2117   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0495    0.4469    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5292    0.8483   -2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905289
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-23
-5
-18
-16
-10
-19
-24
-13
-14
-22
-3
-9
-25
-20
-8
-15
-7
-2
-21
-17
-11
-12
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-11 0.23
-13 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.14
-2 0.31
-20 0.47
-21 -0.15
-22 0.14
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.57
-41 0.45
-5 -0.62
-6 -0.9
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 14 hydrophobe
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 9 cation
-3 4 5 20 cation
-5 2 3 9 10 11 rings
-6 13 16 17 18 19 21 rings
-6 4 5 9 10 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.9012
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18265350558328098668
-11582403 64 17319246061424152073
-11725454 13 17243819542325996077
-12160290 23 17764310943792203130
-12236239 1 17417525818273619675
-12730499 353 18338528520581195929
-12895836 83 17827942924603464596
-13134695 92 18119246164786371302
-13140716 1 18340481261901636818
-13533116 47 18343027662422831915
-13836976 161 18411704274741925206
-13965767 371 18044639018375257240
-15342168 16 18336271248911071301
-15502722 9 18409735044915739740
-15961568 22 16950855811445439741
-16945 1 18341051800946160314
-17134986 127 18263655133289408836
-1813 80 17699301970781177942
-18186145 218 18342461451756003692
-19784866 34 18201151173666961321
-200 152 18058160632037040115
-204376 136 18338799038711485257
-20645477 70 18336546032212371979
-21065201 7 16805891693345318059
-2255824 54 18271528598168585510
-23557571 272 17313391076396874293
-23559900 14 18040998397297622098
-2748010 2 18267594674687728538
-283562 15 17618229408410037562
-312423 11 18058744493943704145
-350125 39 18267030642465904138
-3729539 64 18047790094435945934
-4340502 62 18271242819966681107
-458136 41 18338815488451923218
-469060 322 17903358457143193651
-474 4 18272928353627025976
-495365 180 18411133628175344185
-5281201 14 18188491268299518565
-633830 44 17845950639494772649
-7364860 26 18343018853049398618
-7471813 234 17845079671713789064
-7615 1 17775002328488231465
-77492 1 17489583420859186723
-81228 2 17331402481219179298
-8272917 22 18341900645407857889
-84936 182 18060412525765357328
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-8.76
-3.24
-1.47
-8.98
-2.17
--0.21
--4.87
--0.52
--4.8
--0.47
-0.13
--1.07
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.474
-
-> <PUBCHEM_SHAPE_VOLUME>
-231.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242110.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242110.sdf
deleted file mode 100644
index 24f48198bb2d634b3dc20a91e5fa5bee0ba75cb5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242110.sdf
+++ /dev/null
@@ -1,252 +0,0 @@
-24905180
-  -OEChem-10052115163D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    1.7279    0.3854    1.9501 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4486    0.4531    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9854    0.9771   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7143    1.3880   -0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2523   -1.0727    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8103   -3.0386    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5558   -2.8922   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0449    1.9546    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1150   -0.3780    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8360   -0.8914   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0193    0.2456   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1597    2.7665   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8708    2.8767    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4118    0.2820   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7028   -2.2751   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2470    0.3520    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9612    0.2469   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9993   -2.3990    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6314    0.3863    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3457    0.2815   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1808    0.3510   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9857    1.4069    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2645    3.3725   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0201    3.4427   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2927    2.1064   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9646    3.4869    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7970    2.2954    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7252    3.5551    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3242    0.1919   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8650   -3.0399    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7734    0.2538   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3983   -2.3498   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6079   -3.9014   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2577    0.3768   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3733    0.4682    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905180
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 0.19
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 -0.15
-21 -0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1564
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18052003353625648973
-10319926 262 18269817831955062496
-1100329 8 12432041597452213939
-11582403 64 17054095426445327080
-11646440 116 18199762495899550371
-11725454 13 17200474534816882888
-12236239 1 17603865654433138678
-12500047 106 18411418380459949932
-12553582 1 18120384412634662007
-12716301 132 18341886403032534730
-12788726 201 18190473846356305019
-13140716 1 18122351439342519707
-13464514 151 17700423476704146704
-13538477 17 18041840747917000454
-13583140 156 18059556019756430802
-13878862 14 16967456990064905065
-13965767 371 17898566475862649604
-14178342 30 18409166593336026474
-15042514 8 18264777738782677603
-15842332 3 17748832951183104948
-16752209 62 18335129930076650879
-16945 1 18338240465619908303
-1741750 31 18340489958825113521
-18186145 218 17988093196646984348
-19049666 15 17988936530634246238
-19422 9 17749388187301435418
-20510252 161 18342744060767630425
-20600515 1 18050841423190200299
-20645477 70 14851872686867227704
-22112679 90 17894629275199932948
-22149856 69 17902808358513488033
-22182313 1 18264786367608813071
-22907989 373 18260827146221905093
-2334 1 18337678495103607855
-23402539 116 18341602776757497063
-23419403 2 17128997659359960137
-23526113 38 17560797689309896464
-23557571 272 18272378615557671572
-23559900 14 18200322018336797950
-23598291 2 17530967990577695948
-2748010 2 18192727643873121463
-3091708 16 8983827473420389051
-350125 39 18193852448484292555
-57527295 17 17273425967183073956
-6049 1 17916876823483127136
-633830 44 17845091753473162277
-6992083 37 17967249793157708540
-7615 1 17822293534779732644
-77492 1 17603587465043073484
-81228 2 18338807835168244363
-84936 182 17695059999044620369
-88987 49 18409169917793850636
-90525 40 18186526513686798190
-9862522 239 17895748479142173517
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.12
-7.12
-3.14
-1.39
-4.55
-1.24
--0.05
--2.97
--0.38
--4.69
--0.07
-1.29
--0.69
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-868.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242111.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242111.sdf
deleted file mode 100644
index 7c0069133d67613048dda54d5fa03de05ee0d8c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242111.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-24905181
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    1.8986    0.6564    1.9551 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4448    1.6182    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7980    0.0005   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7315    0.8057   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3234   -2.3518    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3163   -3.7361    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8717   -2.8215   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1824    0.6038    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6049    1.4062   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3360    1.5709    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8321    2.8344   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2654    2.6624    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4764   -1.3223    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0994   -1.3877   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2999   -0.0455   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6402    0.4584   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4800   -2.6514   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6495   -3.5219    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4032    0.7970    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1738    0.6079   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6998    1.2854    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4701    1.0961   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2332    1.4348   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8610   -0.2488    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5483    0.9993   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8751    1.3658   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3761    2.0108    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7468    1.0666    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5791    3.3610   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8939    3.3998   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1738    3.5874    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3082    2.3273    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2576   -4.4115    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5925    0.3482   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4900   -2.0325   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2516   -3.7579   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8856    1.2124   -2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2417    1.8144   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3139    1.9377    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905181
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-7
-3
-6
-8
-15
-12
-10
-14
-11
-13
-9
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 0.19
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 -0.15
-3 0.31
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.1674
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18195556772916649193
-10319926 262 18126267861607404976
-11582403 64 16698315544186848376
-11725454 13 17344881166493824568
-11796584 16 18341061766008629350
-11833330 49 17904763628407492683
-12107183 9 18263066765998864656
-121448 382 18341880927318607845
-12173636 292 18337673130145987197
-12236239 1 17387965628697083958
-12422481 6 17898827099315697826
-12500047 106 18411703218417210772
-12788726 201 17828773072555382162
-13134695 92 17399791601992797575
-13140716 1 18264773164615808979
-13878862 14 17614558139122148309
-13965767 371 18114733837748687964
-14178342 30 18335980986404639242
-15842332 3 17605274180494696852
-16752209 62 18192140718863893903
-16945 1 18121786285538424167
-1741750 31 18411139142834256565
-18186145 218 18202012001087706916
-18785283 64 18045232543899398807
-19049666 15 17988097689377967838
-19784866 34 18342176609947361401
-20510252 161 18126008405904133699
-20600515 1 17478619361279441275
-20739085 24 16973939714852851475
-212916 134 18412254039130150872
-2255824 54 17979074886496555999
-22907989 373 18120093050705988095
-23419403 2 17045658723469955946
-23557571 272 18128267876962465428
-23558518 356 18261108599297199299
-23559900 14 18272102604216971476
-23598291 2 17532088470325579212
-2748010 2 18336281054347866271
-283562 15 18194681694831442275
-3091708 16 9122881600736224155
-350125 39 18410580552457620919
-458136 41 18193853556527650749
-469060 322 18264502835553615113
-474 4 18195238928351652113
-495365 180 18120368766369171325
-57527295 17 17488759890770863980
-633830 44 17988649536572358373
-6442390 28 18339940259294089443
-6443956 14 17547288904440398959
-7364860 26 18051692140231583671
-7615 1 17605832749381152756
-77492 1 17387687439291162022
-7808743 9 18264219165337634116
-81228 2 18051138287209013739
-84936 182 18127689323160677793
-9862522 239 17895182295046671397
-9981440 41 18410002231016311651
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.28
-7.94
-4.02
-1.35
-0.17
-4.34
--0.06
--8.79
--0.32
--2.42
--0.16
-1.01
--0.91
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-966.346
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242112.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242112.sdf
deleted file mode 100644
index a24fbd30d1e2b60ff114427bc0782bbed8741fa3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242112.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-135947978
-  -OEChem-10052115143D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    4.1227    0.3475   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1797    0.2137    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3039    1.0153    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0260    1.3902    0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6194   -0.9971   -0.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2317   -3.0015   -0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1310   -2.9216    0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3350    2.0217   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4677   -0.3348   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2054   -0.8835    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3620    0.2294    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4586    2.8217    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1084    2.9523   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0664    0.2260    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1079   -2.2698    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9181    0.2892   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5970    0.1587    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3007    0.2853   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4009   -2.3292   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9796    0.1544    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8314    0.2179    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5004    0.4142   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2866    1.5008   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5520    3.4012    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2993    3.5214    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6295    2.1558    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0281    2.3797   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9423    3.6541   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1887    3.5374   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4510    0.3395   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9465    0.1082    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2805   -2.9453   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3796    0.1013    2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9850   -2.4032    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1572   -3.9313    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3622    0.1629    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3019    0.4580   -3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9101    1.3297   -2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9180   -0.4886   -3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947978
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-6
-9
-5
-3
-8
-10
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 0.47
-2 -0.53
-20 -0.15
-21 0.08
-22 0.28
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 19 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 18 20 21 rings
-6 5 6 9 10 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66CA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.16
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18124616205451890433
-10319926 262 18199162102278337616
-11582403 64 16407816797979394520
-11640471 11 17676496050858023012
-11725454 13 16841022197532441248
-11796584 16 18199756860781287998
-12173636 292 18338511929038486245
-12236239 1 17749099019890630626
-12500047 106 18340756066556343992
-12553582 1 18192714672866555371
-12714826 92 18341624762135766579
-12788726 201 18190470535137057875
-13140716 1 18122904493802125907
-14022347 108 18047753986087069251
-15042514 8 18265612268240041491
-15842332 3 17822007627396486378
-16752209 62 18337100246202436507
-16945 1 18339353162987148155
-16988056 13 16028151837952909885
-18186145 218 17917720062875542032
-19049666 15 17846785078815351682
-20510252 161 18272081747191007393
-20645477 70 16200155361573237676
-20693207 138 17631473287599940924
-20871999 31 18341345464908000036
-21065201 7 18341893000461179122
-22112679 90 18040713684137467116
-22182313 1 17632582664735953470
-22907989 373 18260819432571365717
-23366157 5 17826513267186778163
-23402539 116 18269822259470407495
-23419403 2 17039008945769886739
-23526113 38 17203041890119765080
-23557571 272 18202003269930877744
-23559900 14 18130510726475307686
-23598291 2 17676205775646128140
-2748010 2 18194968440122992975
-312423 11 17749395892309162570
-312425 83 18046101274471479356
-350125 39 18195530294807077891
-458136 41 17980775835459079953
-474 4 16516251885163285988
-57527295 17 17130712664880174532
-6049 1 17775009037000287856
-633830 44 17630884911192980177
-7615 1 17822285820970898492
-77492 1 17749102314109337170
-81228 2 18339077215633107339
-88987 49 18410007741290631068
-9862522 239 17896589588405090589
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-8.36
-3.02
-1.68
-5.43
-0.9
-0.68
--2.88
-0.76
--5.36
-0.24
-2.4
--0.72
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-909.694
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242113.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242113.sdf
deleted file mode 100644
index ed495bfe309872b04b3eec27b51f7a98345ad3e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242113.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-24905293
-  -OEChem-10052115143D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    4.9999    0.0607    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7009   -0.1668   -2.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4702    1.3281   -0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1559    1.6185   -0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9454   -0.5813   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6997   -2.6536    0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3158   -2.7237    0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5076   -0.6215    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5751    0.4272   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7365    0.0016   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8616    0.3332   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4325    2.3896   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5138   -2.0002    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6000    0.1270   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5136    0.4476    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6229    3.1992    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9906    0.0354   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9041    0.3556    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6425    0.1496    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8258   -1.9141    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5882    0.1882    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0735    3.0295   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3837    1.9509   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0934    0.0367   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9512    0.6077    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9723    2.5640    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3627    3.9895    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6856    3.6692    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3422    0.4532    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7573   -2.4685    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5824   -2.2642    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3655   -3.7249    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0845   -0.2213   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6716    0.0932    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2751   -0.6217    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4050    1.1783    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905293
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-6
-1
-7
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 0.11
-11 0.05
-12 0.26
-13 0.41
-14 -0.15
-15 -0.15
-17 0.08
-18 -0.15
-19 0.08
-2 -0.53
-20 0.47
-21 0.28
-24 0.15
-25 0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.4
-32 0.4
-33 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 20 cation
-5 3 4 8 9 10 rings
-6 11 14 15 17 18 19 rings
-6 5 6 8 10 13 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.92
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269254843251827520
-11315181 36 18114174264129704112
-11582403 64 16692667258107512488
-11796584 16 18269563737263494782
-12107183 9 17974557001918443666
-12236239 1 17458339758241478034
-12500047 106 18411411778810470104
-12788726 201 18190758598545919827
-13140716 1 18193000550537711355
-13544592 145 18127984009609336652
-13583140 156 18058993061170883362
-13862211 1 18263924518144606251
-14178342 30 18408322155325781380
-14386348 63 17918279783156078862
-15042514 8 18263646341460140523
-15375358 24 17917986157917282840
-16752209 62 18334569166330167887
-16945 1 18409449211217123567
-17804303 29 18339642355782563539
-18186145 218 17988372468025845368
-19049666 15 18059862709700178346
-200 152 16298376981233644180
-20510252 161 18342458166565068825
-20554085 129 17983265198271941249
-20600515 1 18412544276088578444
-20645477 70 16415202213620494972
-20871999 31 18338815471372391676
-21033648 29 17417513779506760776
-21065201 7 18412268311601562742
-22112679 90 17821730541644568716
-23175994 123 17346885576096256352
-23402539 116 18339068384943164831
-23557571 272 18272093807601930084
-23559900 14 18271534074900423110
-23598291 2 17530688714455481316
-312423 11 17749682881992466860
-4214541 1 18408879633855072440
-474 4 16590570122278968956
-5104073 3 18338227177191334578
-573450 72 18187357731993259112
-602551 16 18410291436971123274
-6049 1 17988932196717059912
-67856867 119 17824824675367268212
-7615 1 17749394810009306396
-77492 1 17458344152003603924
-81228 2 18336267946297167201
-9709674 26 18343305855480552158
-9862522 239 17605827028426848341
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-395.53
-9.44
-2.63
-1.25
-8.35
-0.04
--0.33
-1.66
-1.38
--5.12
-0.51
-1.77
-0.16
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-868.753
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242114.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242114.sdf
deleted file mode 100644
index 294dd93e661a90a4ecad3ed2290f911a39db6f3b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242114.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24905288
-  -OEChem-10052115143D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.1371    0.2453    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7664    0.2615   -2.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4130    1.0233    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1218    1.4033    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7480   -0.9965    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3545   -2.9987    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0307   -2.9102    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4505    2.0273    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5831   -0.3293    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3111   -0.8742    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4559    0.2433    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4055    2.8851    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3850    2.9029   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9853    0.2448    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2177   -2.2620    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6921    0.2532   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6732    0.2368    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0871    0.2539   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5322   -2.3297    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0681    0.2371    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7750    0.2458    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7631    0.2368    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4133    1.5023    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4817    3.4712    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4608    2.2585    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2488    3.5836    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4603    3.4896   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2277    3.6017   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4256    2.2889   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1575    0.2586   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1358    0.2293    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4221   -2.9497   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5350    0.2302    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8943   -2.3880    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0534   -3.9212    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1277    0.2660   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8449    0.2382    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5301   -0.6771    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5298    1.1431    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905288
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-5
-10
-4
-12
-11
-3
-6
-8
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 0.47
-2 -0.53
-20 -0.15
-21 0.08
-22 0.28
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 19 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 18 20 21 rings
-6 5 6 9 10 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.1217
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270663330584619050
-10411042 1 17978225290558304971
-11315181 36 18187639245994044576
-11582403 64 16623429924290008656
-11796584 16 18270690753935654894
-12107183 9 18046614613215485482
-12173636 292 18338516318505664253
-12236239 1 17676482878177456106
-12422481 6 17826209832432387938
-12500047 106 18411973642300598448
-12553582 1 18120380006246142683
-12788726 201 18191600841537862803
-13140716 1 18122630715390991875
-13583140 156 17988345045308351210
-13862211 1 18194400216003194243
-14178342 30 18409448076923855182
-14386348 63 17632023043340319654
-15042514 8 18265336299363963987
-15375358 24 17703785904032556072
-15842332 3 17749964361511837532
-16752209 62 18336538400166379995
-16945 1 18410574028739628987
-1741750 31 18340771433891475545
-18186145 218 17988655051209619968
-19049666 15 17917440782553305382
-200 152 16660915668989677926
-20510252 161 18271526489545125073
-20554085 129 17984673676819547961
-20645477 56 18412267215984267945
-20645477 70 16343711980599198660
-21033648 29 17274809273518293472
-21065201 7 18413112762385978910
-22182313 1 17632025203845688676
-22907989 373 18261105309942308813
-23402539 116 18341039822176747023
-23557571 272 18201444700865138696
-23559900 14 18201164239880187030
-23598291 2 17676210190851429084
-2748010 2 18193850236839736375
-283562 15 18412258467784706587
-312423 11 17822865289394836068
-4214541 1 18410569596159293384
-469060 322 18337127725941228313
-474 4 16808428472934984180
-5104073 3 18411131408152058410
-559249 180 18262791874975228122
-573450 72 18261104188865991242
-602551 16 18412262874278506498
-6049 1 17917719044841809296
-633830 44 17773315625974913209
-7615 1 17895479232021588076
-77492 1 17676205801252420838
-81228 2 18338521962308527139
-9709674 26 18273220798272158798
-9862522 239 17896029945555329781
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-9.48
-3.01
-1.32
-10.21
-0.83
-0.33
--3.06
--1.1
--5.71
--0.09
-1.37
--0.6
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-909.714
-
-> <PUBCHEM_SHAPE_VOLUME>
-226
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242115.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242115.sdf
deleted file mode 100644
index 799c1c317cbec08a34e0faf1ff2b0032ba542c58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242115.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-24905154
-  -OEChem-10052115143D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    4.4101    2.6671    0.2621 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0843   -1.8898    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3689    0.1950    1.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3406   -0.6690    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3535    1.7440   -0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1274    1.7838   -2.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1991    0.4341   -2.9401 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2999    0.2836    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5707    0.3544    0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2583    0.3615    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4415    0.8338   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3842    0.3532   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7448   -0.5682    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5767   -1.3620   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5196    0.9034    3.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9909   -0.9399    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2415    0.8610   -2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6939   -0.8635    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7170   -2.6293   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8242   -1.6324   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4132   -3.3980   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6839   -2.8995   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1142    2.1625   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1493   -1.1138    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4602    0.9352    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2128    2.6956    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5757    1.3971    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0134    1.1030    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7704    0.1938    3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2215    1.1047    4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0022    1.8392    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2983   -1.7204    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5262   -1.3228    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7231   -0.7763    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7725    0.1135    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7003   -3.0322   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3039   -4.3841   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5522   -3.5121   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8057    2.9025   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5238   -0.2515   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1318    0.8291   -3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5150    0.8732   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6172    3.5744    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5635    2.6848   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5655    1.0576    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6208    1.5404    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 25  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905154
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-20
-27
-14
-17
-6
-37
-26
-38
-30
-9
-33
-21
-35
-7
-4
-5
-3
-13
-19
-29
-18
-16
-23
-25
-10
-34
-36
-11
-24
-8
-12
-31
-28
-22
-15
-32
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.37
-10 0.26
-11 0.11
-13 0.23
-14 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 0.47
-24 0.54
-25 0.65
-26 0.23
-27 0.25
-3 0.31
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.4
-41 0.4
-42 0.37
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.49
-9 -0.7
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-3 10 15 16 hydrophobe
-3 3 5 11 cation
-3 5 6 23 cation
-5 1 9 25 26 27 rings
-5 3 4 11 12 13 rings
-6 14 18 19 20 21 22 rings
-6 5 6 11 12 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05C200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.0859
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.175
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17240482455974500538
-10369192 42 17986407770017937452
-11049842 53 14978276773559291311
-11135609 201 17917433180661743274
-11578080 2 18338240345914751297
-12128747 34 16952518093028133754
-12390115 104 18200887291440569666
-12403259 118 17748829626472307636
-12403259 415 18336271158732497918
-12422481 6 17894907443426456748
-12549972 3 17389391407051654083
-12760667 363 8069759485185119802
-12788726 201 17487034898624615942
-12892183 10 17312817169844958170
-13034934 17 18259988149935151751
-13583140 156 17968372317236535386
-13761468 95 16054663537468309736
-13828863 39 18059871574887341067
-15119646 57 17130148834806948280
-15163728 17 15193908652271704001
-15188451 53 15357980117693137179
-15324884 4 17898307008746653095
-15342168 16 18131360682463694739
-15513586 35 17469048108613025544
-1768 210 17630306748734285536
-1813 80 11963959100792613138
-19304152 47 17603861252276601444
-21033648 29 18041282075914373918
-21033650 10 14979959163878502986
-21223535 225 17631748058539605072
-21344244 78 17609542407804750497
-21756936 100 17346606299937183186
-22122407 14 18055638317755874617
-22393880 68 13254796828659066884
-23557571 272 17315091977866948303
-23559900 14 17098064823146531575
-283562 15 18055062426950394126
-312425 54 16081358619244842880
-312425 83 15338845300214569480
-350125 39 18198056091368457782
-3552219 110 17913770785208810023
-38570 142 17488206870982258224
-469060 322 17750790141504147239
-474 4 18130500825864008086
-50009960 94 16811259750005726739
-5081480 168 17772775796330964092
-5104073 3 17968094170821958544
-5252454 2 18268151027771674400
-56638632 10 18272654601271227441
-57634706 280 17243562094035266893
-57724786 102 18201166460109416090
-59755656 520 17988652925522873566
-6034566 193 18272369801683107684
-633830 44 17631464396785964526
-6431902 208 9006790808495961920
-6608658 132 16773799160591274985
-7288768 16 18271820046017361482
-7399639 24 18262248741874426747
-7970288 3 11169910619580710848
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.76
-13.28
-3.3
-2.57
-17.2
-1.82
--0.37
--11.77
--5.67
-2.88
-0.88
--5.86
--1.38
-1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.711
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242117.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242117.sdf
deleted file mode 100644
index 252dbc12809116544a4193612eeb38971573ee2b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242117.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-24905234
-  -OEChem-10052115143D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-    4.3035   -0.1303   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1376    0.0200    2.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9278    1.7049    0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6153    1.8985   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5197   -0.1051    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4519   -2.2831    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1160   -2.5326   -0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1343    0.6566   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1288   -0.3283   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2649    0.4551   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2888    0.3906    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1547    0.3193    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5130    0.1225    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7295    0.3946   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2383   -1.7148   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9790    0.0616   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0868    0.1978   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7931    2.8450    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4759   -0.0244    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5022   -1.4547    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8848   -0.2279    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1862   -0.2652   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7897    0.3661    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446    0.4984   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4395    0.1517   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4351    3.4061    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7479    3.4622   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8194    2.5129    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4586   -1.9425    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6355   -0.3417    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1990   -2.1380   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2396   -3.5362   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1918   -0.4101   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905234
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.16
-10 0.05
-11 0.11
-12 -0.15
-13 0.09
-14 -0.15
-15 0.41
-16 0.08
-17 -0.15
-18 0.26
-19 0.47
-2 -0.57
-20 0.47
-21 -0.14
-22 -0.07
-23 0.15
-24 0.15
-25 0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.4
-32 0.4
-33 0.15
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 11 cation
-3 5 6 20 cation
-5 3 4 8 9 11 rings
-6 1 13 16 19 21 22 rings
-6 10 12 13 14 16 17 rings
-6 5 6 9 11 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3165
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.13
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270949156152392098
-10366900 7 17704355463613397046
-11370993 144 16988577779019204419
-11545043 162 18201721730423707722
-11582403 64 17339521974895115749
-11725454 13 17558529345192892997
-12107183 9 17829603959927659872
-12236239 1 17749111097101264085
-12403259 415 17704075079384591928
-12500047 106 18342175518655850948
-12553582 1 18336547234988097315
-12596602 18 17967816101896659872
-12633257 1 17988370368050426451
-12788726 201 18190196731177373899
-13140716 1 18195537106820115483
-13167823 11 18040719173210808930
-13583140 156 17917699180950199110
-13675066 3 17775282768361875684
-13760787 5 16153716405679120404
-13862211 1 18338800143478585207
-14178342 30 18337395937536467933
-14294032 229 18190460460030680821
-14386348 63 17703798023892130326
-14420673 8 18049440345130448346
-15042514 8 18267027331294363459
-15375358 24 17704070659884252524
-16752209 62 18409166623669972359
-17349148 13 18261670458676580455
-17804303 29 18341050808702823611
-1813 80 17022905593285800726
-18186145 218 14979954792049902572
-18219364 16 16487248889751127588
-19049666 15 17631185081961149093
-200 152 16588021320643363268
-20511986 3 17749378291380573340
-20554085 129 18055055585520587665
-20600515 1 18341340993710661460
-20645477 70 15068334610295042944
-21033648 144 14835822011772230552
-21033648 29 17346304978069507320
-21065201 7 18341337703754260030
-212916 134 18268986493036237881
-21792961 116 17418103075506805260
-22112679 90 17967536769903200684
-22646028 28 17749388186932287162
-23402539 116 18342452656274710165
-23557571 272 18202009802180482909
-23559900 14 18128267696610301550
-2838139 119 14979131155130457371
-312423 11 17968391137640411788
-34797466 226 18058186058417902524
-474 4 16952550232157900164
-5104073 3 18337962288940906161
-5265222 85 18199762483004105798
-573450 72 18260548909260131605
-57724786 102 16343421821087781096
-602551 16 18412828005843309426
-77492 1 17749114395678416981
-9849439 229 17691408508318830681
-9862522 239 17678448659182158005
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-10.22
-1.99
-1.52
-3.44
-0.04
-0.1
--0.9
-2.25
--3.86
-0.1
-2.26
-0.1
--0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-943.576
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242118.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242118.sdf
deleted file mode 100644
index 55c9af18010647f75994cd76b322d43856ea19d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242118.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-24905229
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -4.6333    0.0958    1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4240    0.3347   -2.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7895    1.0404   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5123    1.3918    0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1294   -0.9472   -0.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7803   -2.9759   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4283   -2.9390    0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7997    2.0650   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7264   -0.8776    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9733   -0.3062   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8699    0.2195    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5459    0.1899    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5216    2.9983   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9481    2.8599    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6510   -2.2651   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4365    0.2406   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0257    0.1093    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8111    0.2100   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2925    0.1292    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3993    0.0789    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9329   -2.2827   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7753    0.2620   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2021    0.2234   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5170    0.1450    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7550    1.5617   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5954    3.5663   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4238    2.4296   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3396    3.7153   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0383    3.4226    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7748    3.5741    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1554    2.1922    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0595    0.3026   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3404    0.0685    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7639    0.0157    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8175   -2.8825   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4292   -2.4365    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4181   -3.9487    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9545    0.2588   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5361    0.1120    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905229
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-6
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.16
-10 0.11
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.09
-19 0.08
-2 -0.57
-20 -0.15
-21 0.47
-22 0.47
-23 -0.14
-24 -0.07
-3 0.31
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.15
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 21 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 1 18 19 22 23 24 rings
-6 12 16 17 18 19 20 rings
-6 5 6 9 10 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.0911
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.204
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 17680677579467440120
-11725454 13 17750778012526858096
-12236239 1 17632296739761823299
-12403259 415 17821452348281133221
-12616971 3 17988929942275590619
-12730499 353 18337117859578208113
-13009979 54 17273422660269693946
-13134695 92 18190463762374584710
-13140716 1 18339364188490022154
-13631057 29 17770207577491916935
-13911987 19 18120668077965877884
-13955234 65 18411980256640100410
-15375358 24 17749388200070468161
-15842332 3 17631749165812304273
-15961568 22 16516258460188745212
-16752209 62 16415194538798487087
-17138139 8 17557677430035132255
-17818456 19 17199964245241369225
-17844677 252 18337394846931662773
-1813 80 17842573855182313534
-18186145 218 17676489393785372953
-200 152 18200875072047395411
-20511986 3 17560787815080109577
-20600515 1 16153991365000915933
-20645477 70 18407760322232753114
-21033648 29 17822285782189676917
-21065201 7 16588031199131434963
-21709351 56 18199189494572409188
-2255824 54 18343308037571793014
-23557571 272 17167869638518267653
-23559900 14 16732989695572720810
-238 59 18335699412464449670
-312423 11 18059306365570183753
-341906 21 15719389529777031237
-4340502 62 18341891951998451130
-46194498 28 18260264127358888455
-469060 322 17830740120559351635
-474 4 18271806886522214520
-495365 180 18408038537482260664
-5281201 14 18260547779768252717
-6034566 193 17829338230180347620
-633830 44 18129965436646880444
-70251023 43 18269557134990996346
-7471813 234 18059855000740518536
-77492 1 17632300042591583075
-8272917 22 18412833464403630493
-9981440 41 15547946229591706928
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-10.63
-2.81
-1.58
-7.83
-0.6
--0.09
--2.86
--1.88
--6.17
--0.31
-1.82
--0.54
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1022.748
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242119.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242119.sdf
deleted file mode 100644
index b278aeb98ca6ae0ec345f25b11defe30fd0ffaba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242119.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-24905230
-  -OEChem-10052115143D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-    4.9093   -0.6104    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6618   -0.6607   -2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5685   -0.2402   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3725   -0.8097    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5383    1.9500   -0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8519    3.7098   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4582    3.2615    0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8001   -1.1108   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1151   -1.9379    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7009   -2.1293   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0309   -3.3986    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4190   -3.3666   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5126    1.1169   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1836    1.4608    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5332    0.2313    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8664    0.0123    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8649    2.8126   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7300   -0.2025   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3580    0.0166    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1094    3.2297   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0893   -0.4132   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7164   -0.1940    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5826   -0.4090    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0250   -0.6426   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4377   -0.8535   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7665   -0.8225    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6275   -0.4160   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1381   -1.7151    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4484   -1.7244    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6596   -2.3781   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1604   -1.7479   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6870   -4.0430    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0026   -3.7627    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1178   -4.2739   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5039   -3.2488   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3440   -0.2045   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6938    0.1838    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8750    3.9748   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0903   -0.1886    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2142    2.6167    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6461    4.2531    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1690   -1.0268   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7767   -0.9671    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905230
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-8
-12
-6
-3
-5
-9
-16
-15
-14
-13
-4
-7
-1
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.16
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.47
-21 0.09
-22 -0.15
-23 0.08
-24 0.47
-25 -0.14
-26 -0.07
-3 0.31
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 20 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 1 21 23 24 25 26 rings
-6 16 18 19 21 22 23 rings
-6 5 6 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.1046
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.206
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18265330784715126371
-11056379 131 18409732820101535823
-11069576 57 16688770950277671743
-11370993 144 16916799461066814931
-11796584 16 18125723388413646038
-12128747 34 16485875522688111251
-12236239 1 17531531953969702256
-12363563 72 18264766735113057251
-12553582 1 18335138747898055267
-12616971 3 16950847994873433112
-12623949 98 17558834137314958238
-12714826 92 18272934912173825571
-12788726 201 18187362100180844883
-13140716 1 18410851110133893601
-13583140 156 17916574346369540286
-13782708 43 18059859446485798766
-14114206 34 17822559591182429375
-14251757 5 18333728005859803527
-15131766 46 15576723536628575693
-15250474 111 18043515145524232466
-15842332 3 17604700050335060186
-16087824 20 18336823075980903581
-17138139 8 17387404855670460890
-17349148 13 17749109993706392170
-1813 80 18270122456130459343
-18222031 100 18270396238863148767
-20101258 96 18335990843449652929
-20505436 4 17534635815001861416
-20511986 3 17386279870760294292
-20775438 99 17255951798346118899
-21033650 10 18119555179573016142
-21065201 7 18341607063039847770
-21792961 116 17631737068050155870
-23402539 116 18187645778301671918
-23557571 272 18272365339312495736
-23559900 14 18340475733746028537
-255183 451 18051414269276383751
-314173 85 18341050813182803539
-474 4 16588887667725046224
-4921388 177 18270966730367490245
-495365 180 12613018527197999048
-621550 5 17988930006294126664
-7471813 234 18188489189477156148
-7495541 125 18060419149274528466
-7970288 3 18265895937602584083
-84936 182 8068382901138688335
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-11.3
-3.84
-1.54
-8.56
-2.43
--0.08
--9.02
--1.64
--7.42
--0.5
-1.73
--0.67
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1120.073
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242198.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242198.sdf
deleted file mode 100644
index 7c79d58856a111906700ce21bfda7d5d3bbabf32..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242198.sdf
+++ /dev/null
@@ -1,252 +0,0 @@
-24905342
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    4.0806    0.3357    2.3723 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0962    0.3376   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0915    0.9952   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8077    1.3999    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3876   -1.0499   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9560   -3.0251   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4271   -2.8908    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1480    1.9791   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2357   -0.3604   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9535   -0.8809   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1197    0.2529    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1085    2.8471   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1102    2.8464    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3212    0.2820    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8335   -2.2667   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0196    0.2967   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0173    0.2953    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1464   -2.3787   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4142    0.3243   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4119    0.3231    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1103    0.3376    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1007    1.4357   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1956    3.4511   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9647    3.5294   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1440    2.2261   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1974    3.4505    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1469    2.2250    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9664    3.5287    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4794    0.2857   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4882    0.2836    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0243   -3.0157   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2807   -2.3522    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4692   -3.9012    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1966    0.3590    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4582    0.3251   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905342
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 0.19
-21 -0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.0791
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18124339128426777841
-10319926 262 18198600260447694552
-11582403 64 16910821369091316352
-11725454 13 17128132175815117120
-12160290 23 18410574011406720495
-12173636 292 18337951182287308237
-12236239 1 17676482891299695790
-12500047 106 18412259506849910612
-12553582 1 18192437595830821739
-12788726 201 18189060961172272483
-13140716 1 18122626317291687787
-13583140 156 17916566722892052810
-13878862 14 16968298112181010801
-14022347 108 17974861862454627347
-14178342 30 18410284801009202746
-15042514 8 18265335186956832851
-15842332 3 17749106716651288472
-16752209 62 18408882966443771407
-16945 1 18410856607306669827
-173720 79 18041544850957041909
-1741750 31 18341329981524530545
-18186145 218 17917438592236029136
-19049666 15 17917718972075142018
-20510252 161 18271526497950469313
-20693207 138 17631191816992031126
-20871999 31 18340505442440698412
-21065201 7 18413110571910446886
-21524375 3 18188207581451514961
-22112679 90 17967527991348717572
-22149856 69 17976267834161196161
-22907989 373 18260823839112878933
-22943178 12 17846502543203174004
-2334 1 18338517418201739047
-23366157 5 17825389578992946579
-23402539 116 18270103734689795791
-23419403 2 17057217146605201913
-23526113 38 17418083304648819752
-23557571 272 18201161048345361728
-23559900 14 18200881674008040054
-23598291 2 17603866702415649974
-2748010 2 18193849145754538903
-312423 11 17676490566364049378
-350125 39 18266468594444974491
-458136 41 17979654337767128057
-57527295 17 17201926929315413828
-6049 1 17774733051202790880
-633830 44 17702379559440604665
-7615 1 17749382702554553324
-77492 1 17676203602366308804
-81228 2 18338802337604824403
-84936 182 17624125006394463153
-88987 49 18409727370231304852
-90525 40 18187368730977366159
-9862522 239 17896307022485568253
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.12
-7.59
-3.14
-1.46
-4.91
-1.14
-0
--2.99
-0.09
--4.97
-0.02
-1.96
--0.73
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-867.547
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242199.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242199.sdf
deleted file mode 100644
index 85e2d4d00ca251dfe316672ed542775f36ea0857..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242199.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-24905182
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    4.1896    1.2260    2.3864 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2247    1.2325   -2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8963    0.0552   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7871    0.8177   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5376   -2.2795   -0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5910   -3.7496   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6486   -2.9242    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2561    0.7171   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5184    1.6269   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4882    1.6021    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7344    3.0259   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3168    2.7710    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6378   -1.2833   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2594   -1.4060   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2064   -0.0779   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5757    0.3714    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2606   -2.6960   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9183   -3.4797   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2449    0.5885   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2325    0.5865    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5712    1.0207   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5588    1.0188    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2282    1.2359    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9779   -0.1086   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4343    1.2947   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7130    1.6104   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5455    1.9729    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0054    1.0559    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3954    3.6298   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7737    3.5475   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2457    3.6465    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3720    2.4838    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5716   -4.3456   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7356    0.4206   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7254    0.4213    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3074   -2.1594    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9844   -3.8780    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2612    1.5725    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6213    1.0349   -3.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905182
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-17
-7
-5
-15
-10
-18
-13
-8
-9
-3
-14
-16
-6
-11
-2
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 0.19
-23 -0.15
-3 0.31
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.0972
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18267891435373995881
-10319926 262 18126826400581817288
-11049842 53 18335711529231810942
-11582403 64 16913646087588026968
-11725454 13 17273101744581618784
-11796584 16 18341905082837257350
-11833330 49 17977378662040216803
-12160290 23 18267021837566604439
-12173636 292 18410008879256335997
-12236239 1 17460583960775085258
-12422481 6 17827047664465920554
-12553582 1 17832148590264088771
-12788726 201 17972603465555234426
-13134695 92 17255956776565746399
-13140716 1 18265894657938979483
-13878862 14 17543624237362067933
-13965767 371 18116136797421600880
-14178342 30 18337381755644335258
-15842332 3 17749946799475076680
-15961568 22 17403451274674750776
-16752209 62 18265330792856752478
-16988056 13 17037241910225181485
-1741750 31 18412260631909874129
-18186145 218 18060144227721923392
-18785283 64 17973454204435074011
-19784866 34 18271240504921780009
-20510252 161 18126849523746423107
-20600515 1 17549818232404192139
-20642791 178 18260558788492599166
-20739085 24 16903005817424648851
-21065201 7 18269842068028167030
-212916 134 18341037558533978576
-21524375 3 18259980466344141177
-2255824 54 17907579130062985943
-22907989 373 18119808260040937655
-23366157 5 17971191426653799539
-23557571 272 18057609961226689704
-23598291 2 17676763288339770652
-2748010 2 18337685122127700535
-283562 15 18267017456784566555
-3091708 16 9411955319560168923
-350125 39 18338244769340968003
-458136 41 18194415398405883465
-469060 322 18337401551686465265
-474 4 18124024642605139289
-495365 180 18121775033145867821
-57527295 17 17417542323584882300
-59755656 520 17843715242429618745
-6049 1 17630059375713080056
-633830 44 17846780663600066625
-6443956 14 17476355007017510034
-7615 1 17677882621110021740
-77492 1 17532362261595201934
-7808743 9 18336556018143808132
-81228 2 18051133884835860971
-84936 182 17984696723587703737
-9849439 229 18339637841836116001
-9862522 239 17968080998331659669
-9981440 41 18338222783487282873
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.28
-8.37
-4.06
-1.42
-1.38
-4.26
--0.02
--9
--0.1
--3.25
-0.09
-1.65
--1.07
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-964.895
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242200.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242200.sdf
deleted file mode 100644
index b8690b956737383d63159bb008e62ed28e277a88..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242200.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-24905184
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    3.9856    0.1382   -3.2753 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0770    0.3650    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2487    1.0044   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9637    1.3911   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5635   -1.0210    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1564   -3.0136    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2225   -2.9120   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2922    2.0016   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4070   -0.3479    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1334   -0.8854   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2896    0.2359   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3306    2.8134   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1581    2.9224    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1482    0.2453   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0285   -2.2713    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9262    0.3018    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7618    0.1963   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3370   -2.3517    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3178    0.3097    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1534    0.2042   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9315    0.2608   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3847    0.4131    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2483    1.4718    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4168    3.4022   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1793    3.5056   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4349    2.1543   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2376    3.5154    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1389    2.3414    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0032    3.6168    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3995    0.3375    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1544    0.1514   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2197   -2.9761    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0170    0.2674   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0798   -2.3855   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2537   -3.9218    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1431    0.4538    3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7968   -0.4953    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7811    1.3225    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905184
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-9
-8
-10
-7
-1
-4
-6
-3
-5
-12
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.36
-20 0.11
-21 -0.15
-22 0.28
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.2719
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17981078260991095057
-10319926 262 18270377470346092008
-11049842 53 18263373486508855022
-11582403 64 17197648768342708080
-11725454 13 17486455314299162600
-12160290 23 18409731777004803135
-12236239 1 17603865645769409462
-12549972 3 17846224310784594274
-12553582 1 18120101825451319171
-12788726 201 18042134317679989459
-13140716 1 18122066661646741259
-13583140 156 17916565623327762010
-14022347 108 17974301115877431627
-14178342 30 18409722941729554762
-15842332 3 17531247279215650980
-16752209 62 18408325514101282079
-16945 1 18410015476685038711
-173720 79 17968082081169625133
-18186145 218 17917160407067084552
-18915476 22 16630528457811962412
-19049666 15 17917721162445159442
-20510252 161 18343024436364556177
-20600515 1 18051404368964783403
-20693207 138 17631474382716485166
-21065201 7 18412269441056713774
-212916 134 18267287756029461401
-21618674 53 17605583061430999924
-22112679 90 17894628171330021300
-22182313 1 17775291577413646484
-22907989 373 18187364367860222013
-22943178 12 17846785117554336468
-23366157 5 17752210487458232603
-23526113 38 17274543114131202648
-23557571 272 18202004356093373192
-23559900 14 18272097037759754366
-23598288 3 17822020804387961301
-23598291 2 17458349649851841558
-2838139 119 15265684788877073627
-312423 11 17531251681599353306
-350125 39 18193851344777937283
-495365 180 17702933726380408918
-57527295 17 17272864108045818324
-6049 1 17703523167655266408
-633830 44 17773877493586084921
-7615 1 17603861234679903468
-77492 1 17603585257303269710
-81228 2 18338806731435521891
-84936 182 17624409775632123913
-88987 49 18408886239440829788
-9862522 239 17751344106718256101
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.92
-8.17
-2.96
-2.34
-2.74
-0.93
--0.38
--2.64
-0.71
--5.33
-0.02
-4.91
--0.89
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.057
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242201.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242201.sdf
deleted file mode 100644
index fd51fe42928ce2b7590c6fa999507f96172fb9ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242201.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-24905294
-  -OEChem-10052115143D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    5.3445    1.0228    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0153    0.7313   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1989    0.1859    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0174    0.8304    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0764   -2.0707    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2910   -3.7328    0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0213   -3.1417    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4835    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6424    1.9187   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6322    1.8850    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7177    3.3311   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3329    3.1340    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0791   -1.1721    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7207   -1.4357    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1211   -0.1624    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2870    0.1439    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3359   -2.7722    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5836   -3.3281    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9830    0.2929   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9541    0.2903    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3462    0.5887   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3173    0.5857    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0133    0.7350    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9507    1.1561    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2861    0.2366   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5842    1.6835   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8379    1.8214   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6594    2.1561    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2082    1.3928    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3088    4.0013   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7092    3.7511   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1768    3.9960    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4114    2.9569    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3222   -4.1224   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4648    0.1784   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4250    0.1762    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7550   -2.4487    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2574   -4.1250    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7695    0.6846    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3943    0.5954   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0087    1.3851    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9131    0.2176    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5277    1.9966    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905294
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-7
-6
-10
-12
-8
-11
-3
-5
-9
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.08
-24 0.28
-3 0.31
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.71
-40 0.45
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.1372
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18267605536665431265
-10411042 1 17762334021722607067
-105312 117 18411138004615429213
-1100329 8 18123470471053999539
-11049842 53 18262818284755518414
-11582403 64 16625689468087743834
-11725454 13 17129262503674759056
-11796584 16 18341902866607953614
-12107183 9 18191291707725932802
-12173636 292 18410009940313731159
-12236239 1 17604700218118625242
-12390115 104 18342750589360669409
-12403259 118 17603872169783222813
-12422481 6 17751904845058477272
-12500047 106 18412538825700252256
-12788726 201 18046077217621467151
-13140716 1 18192995916110107195
-13583140 156 17916858140733864762
-13878862 14 17327171054034522477
-13965767 371 18042117661749465892
-14178342 30 18336262435558889574
-14508225 48 17909814772331133791
-14713325 29 18336267933249066595
-15021287 119 17240196630428157388
-15042514 8 18120377807318053699
-15230672 131 18336550401123273838
-15842332 3 17677619829367402660
-16752209 62 18337383967257366211
-16988056 13 16676953905733812645
-1741750 31 18411420583593614721
-18785283 64 17901676964492920027
-19784866 34 18270117882080232913
-20510252 161 18270964681973818227
-20554085 129 18057295358792464945
-21033650 10 18190483699770761924
-21065201 7 18341619260862980310
-2255824 54 17764025766806793343
-22907989 373 18264204897492505447
-23557571 272 18201442540459633104
-23559900 14 18201167581433185262
-283562 15 18339354284058417723
-3091708 16 9341585471728851683
-458136 41 18122638154200404209
-469060 322 18337125544224442369
-474 4 18051685552210622729
-6327066 14 18261663780029218285
-633830 44 17843685465548404021
-7808743 9 18408890658915237076
-81228 2 18195249051642602227
-84936 182 17912076158253380273
-9849439 229 18196365919181117153
-9862522 239 17895747405458300325
-9981440 41 18336264531734948361
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-10.12
-4.05
-1.29
-9.22
-3.21
-0.3
--9.76
--1.12
--5.81
--0.13
-1.2
--0.74
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1007.029
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242202.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242202.sdf
deleted file mode 100644
index 61899ef3eb3da64c0d3c8bff93fb24ce9818b345..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242202.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-24905316
-  -OEChem-10052115143D
-
- 46 49  0     1  0  0  0  0  0999 V2000
-    4.1604    0.8947    2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3652    1.5238   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0135   -0.2400    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9190    0.5433    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6130   -2.5817   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6428   -4.0076   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5798   -3.1382   -0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3834    0.3920    0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.5288    2.4605   -0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6784    1.3561   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6132    1.2098    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8836    2.6394    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5493    3.7374   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7317   -1.5696   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3527   -1.6635   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0891   -0.3293   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1894   -2.9393   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4491    0.1471   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9733   -3.7659   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1602    0.2934    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0538    0.4627   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4762    0.7552    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3697    0.9248   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0809    1.0709   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9090    1.8239   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0899   -0.4465    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5575    2.0981   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2096    0.8481   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7572    1.7712   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7765    1.1628    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4990    0.8212    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5303    3.1779    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9379    3.1892    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5404    4.1368   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1463    4.5076   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9874    3.5539   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6106   -4.6430   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6904    0.0477    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5121    0.3535   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2243   -2.3619   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9320   -4.0826   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7745    1.1503   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5846    0.6301    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9360    2.1695   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3688    2.6439   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9677    0.9313   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 43  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905316
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-23
-13
-20
-12
-22
-19
-10
-17
-11
-3
-18
-24
-8
-21
-5
-9
-16
-2
-15
-7
-14
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.53
-14 0.11
-16 0.23
-17 0.41
-18 0.05
-19 0.47
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 0.08
-25 0.28
-3 0.31
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.4
-41 0.4
-42 0.15
-43 0.45
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 donor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 14 cation
-3 5 6 19 cation
-5 3 4 14 15 16 rings
-5 8 9 10 11 12 rings
-6 18 20 21 22 23 24 rings
-6 5 6 14 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.1137
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18270699618288899681
-10411042 1 17546731911749964503
-105312 117 18410578383266859308
-11370993 144 14418398958773725925
-11582403 64 17057767855395492058
-11725454 13 17130395022184155568
-11796584 16 18343029900444022238
-12107183 9 18262226726182797394
-12236239 1 17605546867931513318
-12390115 104 18342752818332540961
-12422481 6 17823969053145775488
-12788726 201 18045496675471777307
-13134695 92 17256243744911247111
-13140716 1 18266181634784776443
-13878862 14 17616246980397687133
-13965767 371 18116136801610878152
-14178342 30 18337946904510463146
-14294032 229 18411142450829467125
-14508225 48 17766272455520031423
-14713325 29 18264218074231103675
-14848178 96 18268710502701213113
-15042514 8 17977674426379130107
-15230672 131 18336273358600162422
-15439362 3 18194683661667416548
-16087824 20 18338799035794033751
-16752209 62 18267296728189846690
-167882 2 18265333893728227167
-16988056 13 17038089629495293733
-19784866 34 18270124500635268537
-21033648 29 18413384332662346328
-21065201 7 18199188567603317298
-21279426 13 18201454541020180358
-21304303 282 17983539079720040343
-22122407 14 15936403485462081119
-22149856 69 18120394077561584641
-2255824 54 17909829830444327055
-22907989 373 18120648295567351015
-23557571 272 18129955605609138932
-23559900 14 18202014231172239772
-283562 15 18267021842057133883
-3091708 16 9195502174913813299
-469060 322 18337686320950473779
-474 4 18196364815442158187
-495365 180 18122900933078863377
-57124632 79 18194117421964225219
-57527295 17 16988571160389971486
-59755656 520 17987537981813495587
-6327066 14 18333447625752367013
-633830 44 17773047345417031369
-7808743 9 18336833082109828468
-84936 182 17985543351920253249
-9849439 229 18339357453586221489
-9862522 239 18113611266594143157
-9981440 41 18337945706636269491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.84
-10.56
-4.54
-1.34
-6.27
-4.21
--0.4
--13.32
-0.93
--4.4
-1.07
-0.88
--0.92
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1047.612
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242203.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242203.sdf
deleted file mode 100644
index 676afeffa539a684d5a5efc6147cd97adf948446..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242203.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-24905313
-  -OEChem-10052115163D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    5.3049   -0.6244    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0818   -0.1761   -2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3596   -3.1155    0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2665   -0.6468   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0171   -1.1475   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4130    1.4762   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8496    3.3164    0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5129    2.9971    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4361   -1.4867   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1247   -2.9828   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2492   -1.6734    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3149    0.7044   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0022    1.1184    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2518   -0.0676   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1801   -0.2098   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7855    2.4787    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9522   -0.1234   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7940   -0.4346    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0796    2.7708    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3383   -0.2616   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1801   -0.5732    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9522   -0.4866    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8533   -0.8520    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0279   -1.2343   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1345   -3.5560   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2339   -3.2733    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7143   -1.4905    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2052   -1.1422    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1832   -3.3319   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4754    0.0522   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2052   -0.5040    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9088    3.4693    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3247    2.3978    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6258    3.9925    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5878   -0.7459    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4892   -0.0181   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9385   -0.9366    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5055   -1.7999    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6725   -0.0039    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905313
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-17
-11
-16
-7
-6
-12
-13
-5
-9
-15
-18
-8
-10
-14
-1
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.36
-10 0.21
-11 0.21
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.53
-20 0.08
-21 -0.15
-22 0.08
-23 0.28
-29 0.36
-3 -0.78
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.45
-4 0.48
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 12 cation
-3 6 7 19 cation
-4 3 9 10 11 rings
-5 4 5 12 13 14 rings
-6 15 17 18 20 21 22 rings
-6 6 7 12 13 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.5641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.252
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198886056172398506
-10369192 42 16771820216335270352
-10411042 1 18267017439799733139
-1100329 8 18411139126229913753
-11370993 144 16845305907724601371
-12035758 1 18270695194894513025
-12173636 292 17979635628525992837
-12236239 1 17822010870075682680
-12363563 72 18339363097114894831
-12553582 1 18339082713170835519
-12616971 3 17385730149548100948
-12714826 92 18202007628942543507
-12788726 201 18262532479739655147
-13009979 54 18114742634210546698
-13052359 8 18336544903047566109
-13103583 49 17973479699931091771
-13140716 1 18341332279706820745
-13583140 156 17845636076764954434
-14178342 30 18337106757488992814
-14787075 74 17971751331475031208
-14790565 3 18052551975869397017
-14844126 61 18409720760150387035
-15042514 8 18410296874357391945
-15099037 37 18343016692343316502
-15842332 3 17895197645407167954
-16752209 62 18408876339699734215
-17349148 13 17530963579730945346
-17492 89 18410014325808292590
-1813 80 18199758105598857231
-18222031 100 18129102402103834495
-18927931 339 18342173366951524126
-200 152 17458341957328368530
-20905425 154 18198067082232375837
-21033648 29 17203033119569907914
-21065201 7 18270684152248797046
-21728266 224 18334846204489779882
-22182313 1 17703516501987271510
-2297311 6 18341903995551141686
-23184049 29 18339357582345082293
-23366157 5 17901389214416431605
-23402539 116 18336538348737405910
-23557571 272 18202279174139573152
-23559900 14 18339629105692703168
-23845131 108 17551814525130631161
-25147074 1 17894922819435353806
-2748010 2 18269821177312903893
-312423 11 18113627797975726934
-314173 85 18272375312574762167
-335352 9 18410852179807051471
-5104073 3 18342448241085364056
-573450 72 18261387811342310450
-6049 1 17847063276710825536
-633830 44 13757785001743816434
-7471813 234 18263357156610133326
-77492 1 17822296738819819964
-7970288 3 18265612267834353187
-8863177 126 17464549968221781507
-9709674 26 18128819638230551902
-9981440 41 17832146018095708705
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.7
-10.05
-3.3
-1.21
-9.42
-1.47
--0.27
--6.07
-1.58
--5.84
-0.43
-1.75
--0.28
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-958.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-230.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242207.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242207.sdf
deleted file mode 100644
index baf3a89d15d8839048c0c806bc24f371dbf5e9ca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242207.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-24905215
-  -OEChem-10052115163D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.6505    1.0374   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3670    1.4006    0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9916   -0.9643   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6273   -2.9832   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2615   -2.9252    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7383    0.1952   -0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6705    2.0540   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5744   -0.8732    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8308   -0.3123   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7167    0.2327    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7075    0.2158    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7723    2.8798    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4440    2.9592   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4938   -2.2614   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5558    0.2451   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2389    0.1698    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9502    0.2290   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4844    0.1826    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6214    0.1531    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7892   -2.2995   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8270    0.2577   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8749    0.1679    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1912    0.2391   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6296    1.5416   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8572    3.4525    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6055    3.5880    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9427    2.2320    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5162    3.5350   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3793    2.3684   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2704    3.6691   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1342    0.2804   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5898    0.1460    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0197    0.1169    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6769   -2.9078   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4617    0.2936   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5993   -2.4144    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2477   -3.9358    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3514    0.1326    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9025    0.2602   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905215
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-22 0.16
-23 0.16
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 9 cation
-3 3 4 20 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 3 4 8 9 14 20 rings
-6 6 17 18 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05FF00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3035
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.127
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17896047558952316606
-11582403 64 17680396104395809880
-11725454 13 17677594514324017425
-12236239 1 17704071759432738539
-12403259 415 17821736026686791185
-12616971 3 17988648463125231969
-12730499 353 18337116764456538577
-13009979 54 17344917299969530058
-13140716 1 18338799035165617442
-13533116 47 18342741810610715265
-13631057 29 17769363152646194023
-13911987 19 18120385499071808941
-13955234 65 18411697682056783938
-15375358 24 17749105617076597521
-15842332 3 17703243805749562617
-15961568 22 16733273459577376780
-16752209 62 16486970666433834301
-17138139 8 17557113380686153735
-17818456 19 17271176310658660105
-17844677 252 18337112272527720421
-1813 80 17914348874731896542
-18222031 100 18199185084327240042
-200 152 18272648992201382107
-20369508 70 17968652710171306562
-204376 136 18265054806705639392
-20511986 3 17631997694311528385
-20554085 129 17702086162504813832
-20600515 1 16153706578604465709
-20612939 158 18412544301446113549
-20645477 70 18335421253017680410
-21033648 29 17748823004012694557
-21065201 7 16515693234065790259
-2255824 54 18342743983743191910
-23557571 272 17167874053850207647
-23559900 14 16660649527067481938
-312423 11 18058743415695909657
-341906 21 15719389529887853013
-4340502 62 18341609377457306547
-469060 322 17758684729892400659
-474 4 18270961357732713880
-495365 180 18408318908541632360
-5281201 14 18260547775547164445
-6034566 193 17828494900356093404
-633830 44 18057629657471669577
-70251023 43 18269275660003723163
-7471813 234 18059290951143613608
-7615 1 17917717846577608505
-77492 1 17704076161779381395
-8272917 22 18412268315500826245
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-10.51
-2.88
-1.37
-9.38
-0.65
-0.12
--2.94
--1.94
--6.11
--0.27
-1.3
--0.53
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.384
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242208.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242208.sdf
deleted file mode 100644
index 1454983857f601b7dc1c002d8bfc20866447a16b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242208.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-24905217
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.6492    1.0374   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3660    1.4005    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9896   -0.9641   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6256   -2.9830   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2606   -2.9253    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1955    0.2425   -1.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6688    2.0541   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5733   -0.8733    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8293   -0.3122   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7160    0.2325    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7075    0.2156    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7740    2.8792    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4393    2.9601   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4925   -2.2615   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5586    0.2452   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2371    0.1688    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9520    0.2290   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4919    0.1817    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6201    0.1519    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7871   -2.2993   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8497    0.2575   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8827    0.1658    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6762    0.1969   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6276    1.5419   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8593    3.4517    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6069    3.5875    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9466    2.2309    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5117    3.5358   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3723    2.3698   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2654    3.6700   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1442    0.2810   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5859    0.1444    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0115    0.1150    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6746   -2.9075   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5003    0.2941   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3432    0.1296    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6000   -2.4145    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2466   -3.9360    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7583    0.1856   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905217
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-21 0.16
-22 -0.15
-23 0.16
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 9 cation
-3 3 4 20 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 3 4 8 9 14 20 rings
-6 6 17 18 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3023
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.127
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17896047558957584838
-11582403 64 17680397203923268432
-11725454 13 17677874889820768273
-12236239 1 17704072858944359835
-12403259 415 17822017505963737401
-12616971 3 17988648463130506737
-12730499 353 18337116764456538593
-13009979 54 17344917299969523578
-13140716 1 18338799035165617442
-13533116 47 18342742910122336569
-13631057 29 17841420746694677943
-13760787 5 18202845444440187853
-13911987 19 18120386598593986205
-13955234 65 18411697682056796922
-15375358 24 17749105621376839593
-15842332 3 17703244905271739921
-15961568 22 16733273459593188044
-16752209 62 16486970662138873485
-17138139 8 17557113380701977983
-17818456 19 17271176310658653617
-17844677 252 18337113372039361157
-1813 80 17914349974243524318
-18222031 100 18199467658820833766
-200 152 18272368616741567507
-20369508 70 17968652714466273866
-204376 136 18265055906185592688
-20511986 3 17631997690021829369
-20554085 129 17702087262016448096
-20600515 1 16009029544381757637
-20612939 158 18412545400963016069
-20645477 70 18335422352518758714
-21033648 29 17748823004028525277
-21065201 7 16587750828119542459
-2255824 54 18342745083254819678
-23419403 2 14927831240459567586
-23557571 272 17167872954327984973
-23559900 14 16660368052069685306
-312423 11 18058743415711727417
-341906 21 15719389529893121253
-4340502 62 18341609377462594355
-469060 322 17758966204874379587
-474 4 18271242832709431048
-495365 180 18408320008042691176
-5281201 14 18260547779863237213
-6034566 193 17828494900345543892
-633830 44 18129404664326131329
-70251023 43 18269275660003723179
-7471813 234 18059290951138338864
-7615 1 17917718941794275497
-77492 1 17704077261301558691
-8272917 22 18412269415023003501
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-10.56
-2.88
-1.35
-9.54
-0.65
-0.11
--2.95
--1.86
--6.12
--0.25
-1.26
--0.53
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.388
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242209.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242209.sdf
deleted file mode 100644
index 0f9a4e333c33715f688c961cb431e90fc516e17b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242209.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-24905219
-  -OEChem-10052115143D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -2.8749    1.0502   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6042    1.3976    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2116   -0.9334   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8744   -2.9668   -0.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5997    0.2486   -1.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5361   -2.9376    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8774    2.0783   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8219   -0.8717    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0606   -0.2960   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9680    0.2229    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4389    0.1888    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0617    2.8774    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5603    3.0069   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7500   -2.2595   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3639    0.2343   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8805    0.1103    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7354    0.2031   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1765    0.1234    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2464    0.0777    2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0189   -2.2697   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5571    0.0921    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9241    0.2161   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4500    0.1388    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8471    0.2680   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8283    1.5779   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1573    3.4375    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2968    2.2130    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8830    3.5945    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6366    3.5719   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3713    3.7267   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4367    2.4351   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0090    0.2952   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1772    0.0733    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5816    0.0160    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8998   -2.8667   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9441    0.0310    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3177   -2.4378    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5281   -3.9476    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5195    0.1147    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4692   -0.6320   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2879    0.3282   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4946    1.1484   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905219
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.31
-19 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-22 0.17
-23 -0.15
-24 0.14
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-5 -0.62
-6 -0.9
-7 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-3 1 3 9 cation
-3 3 4 20 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 11 15 16 17 18 19 rings
-6 3 4 8 9 14 20 rings
-6 5 17 18 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.4323
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18270411469149632993
-105312 117 18339920399091344205
-107951 10 18339652152461138879
-11796584 16 18272373015247495222
-12107183 9 17901088734272376298
-12236239 1 17676480661710613291
-12390115 104 18200882760466415657
-12403259 415 17918273168837722024
-12616971 3 17240760654091526800
-12714826 92 18272372026629232395
-12788726 201 18260539070054845379
-12954195 1 18272936012133787663
-13140716 1 18194958785221199747
-13544653 18 16200160893638710344
-13617811 41 18334855069560813479
-14294032 229 18336544899185687549
-14386348 63 17561085855972468914
-14790565 3 17839469890633570537
-15021287 119 17168977886415524392
-15042514 8 18265894851492400683
-15842332 3 17749934605519624538
-15961568 22 18048022262840834280
-16752209 62 18337377327485723203
-17818456 19 17974552616662193992
-17844677 252 18342176708773593048
-17870717 6 18272660068436975903
-20645477 70 16558750127000719852
-20693207 138 17917151722896257344
-20871999 31 18411985779762112876
-21033648 29 17203314620458762672
-21033650 10 18263380139428708624
-21065201 7 18342451560847254250
-21315764 119 18196669410470436436
-21756936 100 17458923586268659480
-22122407 14 16370726989825924965
-22182313 1 17632004355974415088
-22393880 68 18272376343556869598
-22907989 373 18115284740708591709
-2297311 6 18341618169682889239
-23175994 123 17132119073406557896
-23366157 5 17826504470977835083
-23557571 272 18200868582457624792
-23559900 14 18200027477257403408
-268830 7 15936685987247665260
-312425 83 18190482531544835556
-3298306 158 17988642961130448558
-34797466 226 18129670823998441628
-46194498 28 17987516095035000104
-474 4 16515687779816006956
-5283173 99 18343863338225455296
-559249 180 18336820893272158922
-57527295 17 17131263537712522421
-59755656 215 18202561770435213575
-59755656 520 17702683042351388881
-602551 16 18341326781958550298
-77492 1 17676756630549722298
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.02
-11.65
-2.78
-1.59
-10.52
-0.49
--0.11
--3.04
-3.91
--6.42
-0.47
-2.15
--0.5
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.658
-
-> <PUBCHEM_SHAPE_VOLUME>
-245
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242285.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242285.sdf
deleted file mode 100644
index 978827a070be6c53941c239e911408a340619869..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242285.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-24905186
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    4.4034    0.3507    2.7316 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0305    0.3187   -2.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1030    0.9980    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8189    1.4004   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4022   -1.0449    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9741   -3.0225    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4088   -2.8924   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1578    1.9836    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2494   -0.3574    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9682   -0.8801    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1329    0.2522   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1432    2.8446   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0922    2.8577    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3078    0.2789   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8505   -2.2660    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9801    0.2858   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0299    0.2985    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1631   -2.3741    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3744    0.3120   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4241    0.3249    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0964    0.3316   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1111    1.4418    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2305    3.4468   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9987    3.5284   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1986    2.2188   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1776    3.4605    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1109    2.2413    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9467    3.5416    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4198    0.2703   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5050    0.2927    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0419   -3.0096    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2631   -2.3552   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4493   -3.9027   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1832    0.3519   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3768    0.3024   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905186
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 0.11
-21 -0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.9127
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18124340227948942113
-10319926 262 18198882826330170176
-11582403 64 17054658380751705568
-11725454 13 17343464926776738328
-12160290 23 18410856585879228179
-12173636 292 18338233761107524229
-12236239 1 17676482891304970546
-12500047 106 18412259506839354636
-12549972 3 17774729666890017730
-12553582 1 18192719070802270635
-12788726 201 18116439317616593515
-13140716 1 18122627416803315563
-13583140 156 17915998284054797570
-13878862 14 16968298116481246353
-13965767 371 17900812760869664384
-14022347 108 17974862966219017915
-14178342 30 18410002226531426850
-15842332 3 17748826345475904636
-16752209 62 18408884065960680431
-16945 1 18410576231857411207
-173720 79 18041265579287998101
-1741750 31 18341329981513968057
-18186145 218 17917439687442127136
-18915476 22 16558751239328788068
-19049666 15 17917720067302339018
-20510252 161 18271527593172404537
-20600515 1 18051683644849601835
-20693207 138 17559978647852606134
-20871999 31 18268731518091938676
-21065201 7 18412830196471718286
-212916 134 18268415863443934240
-22112679 90 17895187822859354932
-22182313 1 17703793647837478700
-22907989 373 18260544563180490349
-22943178 12 17846502543218991732
-2334 1 18338237042747205663
-23419403 2 17057217142304979353
-23526113 38 17418083300380252208
-23557571 272 18202004365100052344
-23559900 14 18200880578786072270
-23598291 2 17603586326966391358
-2748010 2 18193568766005038231
-2838139 119 15194190153308720035
-312423 11 17603868922866347178
-350125 39 18194130620694410683
-458136 41 17907316363969169425
-495365 180 17560227017152950382
-57527295 17 17202209503809033500
-6049 1 17775297096393965160
-633830 44 17702662129655061825
-7615 1 17749101227598928660
-77492 1 17676203602371583572
-81228 2 18338804540917779003
-84936 182 17624127205401887961
-88987 49 18409728469753475628
-9862522 239 17824527600510058749
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.34
-8.09
-3.07
-1.75
-5.14
-0.98
--0.03
--2.92
--1.29
--5.19
--0.23
-3.09
--0.76
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-878.139
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242286.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242286.sdf
deleted file mode 100644
index 2b55d47a3ee1a0aed274009797a7c6f2769f59fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242286.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-24905336
-  -OEChem-10052115143D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    4.9216    1.5253   -1.7937 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7782    0.5181    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7582   -1.0492    2.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8427    0.7903    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6506    1.3824    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9130   -1.3617    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3861   -3.0056   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1226   -2.4926   -1.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9310    1.5535    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8699   -0.5204    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6040   -0.8071   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9007    0.4046   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3276    2.7218    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6019    2.0457    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4718    0.6656   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3767   -2.1037   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4840    0.4681    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7880    1.1161   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8123    0.7210   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5746   -2.5846   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1162    1.3689   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1283    1.1713   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5374   -0.4976    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3056   -2.0301    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7957    0.8832    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5196    3.4562    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2076    3.2380    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5710    2.3679   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7662    2.7541    2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3261    1.2082    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4671    2.5481    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2018    0.1483    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0105    1.2745   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3606   -3.3316   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3438    1.7192   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6485   -1.8433   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000   -3.4455   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0306   -0.0341    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9173   -1.3195    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2492   -2.3807    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5056   -1.6005    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6265   -2.8833    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905336
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-16
-8
-3
-20
-9
-11
-6
-19
-18
-13
-5
-15
-14
-10
-2
-4
-12
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.11
-10 0.11
-12 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 0.47
-21 -0.15
-22 0.11
-23 0.56
-24 0.28
-3 -0.56
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 10 cation
-3 6 7 20 cation
-3 9 13 14 hydrophobe
-5 4 5 10 11 12 rings
-6 15 17 18 19 21 22 rings
-6 6 7 10 11 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.0338
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.211
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17846780694049472258
-11049842 53 18127434296766383326
-11545043 162 17632029614698149156
-11725454 13 16557884737654955216
-12107183 9 18190175677058109840
-12236239 1 18114751562835612637
-12403259 327 17916850349531295528
-12403259 415 16702031893277974340
-12422481 6 18192424178511101898
-12549972 3 16987744323256302358
-12553582 1 17983018044289299847
-12623949 98 14348370075469127361
-12633257 1 18271236136939819168
-12788726 201 18267029551359711699
-13009979 54 18334573564186703818
-13140716 1 17981913873106992291
-13533116 47 17895755217971935667
-13583140 156 17202748376513481306
-13726171 33 17843990227875211224
-13911987 19 16082790355330319772
-14178342 30 18343585127033291191
-14294032 229 18342189830595326049
-14420673 8 18125999369948032058
-14739800 52 18128245886925537408
-15537594 2 17895479138028146826
-15842332 3 18188215415171124252
-16752209 62 18271251628839181695
-173720 79 18408324372388840041
-17780758 139 18198318720751321986
-17818456 19 18337388215206888400
-1813 80 17749384807457838838
-20510252 161 17916883437975278185
-20554085 129 17845653621532240049
-20600515 1 17988921141814560816
-20645477 70 16443334434066280488
-21033648 29 16558754516051413528
-21065201 7 18059590116942618174
-212916 134 18059576836956804553
-21756936 100 17245873524404593980
-23557571 272 17631751446609184741
-23559900 14 17917448483988901980
-23598288 3 18040712520043295349
-23598291 2 18113614595172373268
-25147074 1 18260831522339768262
-312423 11 18186519938424287714
-3886686 26 18126001568417490611
-495365 180 16773239478959713732
-5265222 85 17629223747519666628
-57527295 17 16270818718790029517
-633830 44 17388286638821777628
-7064713 232 18342449310205367338
-7615 1 18188772871877419101
-77492 1 18114750454792111413
-7970288 3 17386270005573961082
-9849439 229 17913506640183020401
-9862522 239 18262235517754492677
-9981440 41 16558458687278019363
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.21
-10.42
-3.05
-2.17
-5.86
-1.44
--0.81
--0.72
--4.26
--2.19
-0.46
-2.04
--0.18
--4.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-983.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242287.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242287.sdf
deleted file mode 100644
index 598c8ed5e49a99faedc3988e519f6ad0063ed81a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242287.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24905332
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -6.0254    0.9154   -0.6483 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4011    0.4304    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0308    0.6207    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8028    1.1638    0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1068   -1.5469    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4947   -3.3419   -0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8462   -2.9438   -0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2205    1.4249    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1152    1.5089   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9568    2.9343    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3079    3.0035   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0376   -0.7366    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7186   -1.1090    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0081    0.1055    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4123    0.2953   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4613   -2.4667   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7355   -2.8349    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2423    0.2734    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9574    0.5005   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6172    0.4570    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3323    0.6840   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1622    0.6623   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7558    1.1764    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6048    1.3404   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0259    0.9043   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9032    3.5176    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1231    3.2291   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1625    3.2032    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3484    3.6804   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5393   -3.5628    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8178    0.1127    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3240    0.5196   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6357   -2.3159   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9890   -3.9386   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7393    0.8424   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8426    0.2765    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905332
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-7
-6
-3
-8
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 -0.15
-22 0.11
-3 0.48
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 12 cation
-3 5 6 17 cation
-4 8 9 10 11 rings
-5 3 4 12 13 14 rings
-6 15 18 19 20 21 22 rings
-6 5 6 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.1
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18336551620070864860
-10411042 1 17762616196752574206
-10693767 8 18059859398966696598
-1100329 8 18410853257612377106
-11582403 64 16521537151199470349
-11725454 13 17025956797823426629
-12236239 1 17489014960515510975
-12390115 104 18051426346460435244
-12553582 1 18053384297291038238
-12644460 14 18408042888326206186
-12730499 353 18408608080194656737
-12788726 201 17203331083743706417
-12895836 83 17681015160182590364
-12895837 130 16667432642613729372
-13009979 54 17415843487736095346
-13134695 92 18047181956498879046
-13140716 1 18338228362692290322
-13533116 47 18271522018953492609
-13583140 156 16806703179896982560
-13631057 29 17984412208380867503
-13955234 65 18409445847587954643
-14790565 3 18048039867499765509
-14955137 171 18336824174875177674
-15342168 16 18336263539286532637
-15842332 3 17846491500921312375
-15961568 22 17240768397232396917
-16945 1 18339637828987539462
-17134986 127 18336827606405983532
-17138139 8 17555983091438662247
-1813 80 17699858315175196262
-18186145 218 18342741844744003020
-18785283 64 18334580140024291786
-19591789 44 18194687201031776082
-19784866 34 18270113642747097112
-200 152 18129087928274465063
-204376 136 18337954600859508457
-20510252 161 17693656330864835008
-20554085 129 17845073225717133432
-20612939 158 18413108333805217860
-20645477 70 18335975368582011479
-21756936 100 17774174524775716344
-2255824 54 18342455885689598990
-23557571 272 17023465240282589333
-23559900 14 18337384933740779819
-23598291 2 17774449261164965121
-25147074 1 18268972328313359894
-283562 15 17690834979638665842
-312423 11 17988648424386377161
-335352 9 18411136944686519292
-350125 39 18194403527005553114
-3729539 64 18193302744690015486
-458136 41 18410581699218663370
-474 4 18341609330239235016
-495365 180 18410844452222174777
-5104073 3 18187368697366831681
-6025842 7 18411694370663222887
-6034566 193 17972605656015117837
-6049 1 17823141129263769117
-621550 34 18186796959662363525
-6327066 14 18190174788132313692
-633830 44 18059307520758312597
-7364860 26 18410572843217658126
-77492 1 17560792191899339935
-81228 2 17327170456647699224
-8272917 22 18341048523727643669
-9999458 23 18334292029186283830
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.92
-9.88
-3.42
-1.12
-9.42
-1.94
-0.11
--6.97
--0.51
--5.44
--0.28
-1.32
--0.3
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-937.479
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242288.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242288.sdf
deleted file mode 100644
index fea87ab66040a8e1157624d15f8fea86b4169c7b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242288.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905311
-  -OEChem-10052115163D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-   -5.3525    1.0333    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0053    0.7529   -2.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1899    0.1894    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3859    3.0376   -0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0082    0.8339    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0674   -2.0671    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2820   -3.7293    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0305   -3.1382    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4735    0.9867    0.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6577    1.9135    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6035    1.9099   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8487    3.3011    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0700   -1.1686    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7115   -1.4321    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1119   -0.1590    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2962    0.1473    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3267   -2.7687    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9829    0.3042   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9725    0.2880    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5745   -3.3246    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3457    0.6014   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3352    0.5856    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0220    0.7422    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9685    1.1604    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2803    0.2430    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5593    1.6136    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8182    1.8874    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1162    1.4121   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6313    2.2595   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8875    3.8235    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5302    3.9123    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2744    3.8513   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4573    0.1947   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4507    0.1684    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3132   -4.1188    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7643   -2.4452    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2666   -4.1215    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7947    0.6803    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3789    0.6202   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0247    1.3923    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5483    1.9969    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9369    0.2187    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905311
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-9
-6
-7
-10
-4
-1
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.36
-11 0.27
-12 0.27
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.47
-21 0.08
-22 -0.15
-23 0.08
-24 0.28
-3 0.31
-32 0.36
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.9
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 3 6 13 cation
-3 6 7 20 cation
-5 3 5 13 14 15 rings
-5 4 9 10 11 12 rings
-6 16 18 19 21 22 23 rings
-6 6 7 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065F00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.3196
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.252
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263097616385279500
-10411042 1 17762342414178361250
-10554248 39 17630041552316804861
-1100329 8 18411699872938945754
-11582403 64 17099419580580108485
-11725454 13 17170640433321191213
-12035758 1 18262784187215714642
-12236239 1 17559949931648809331
-12390115 104 18123765398200103208
-12403259 415 17895478025336081789
-12616971 3 18059569127833068173
-12730499 353 18337403698542384993
-12788726 201 17620459647192055878
-13134695 92 17975128747664855766
-13140716 1 18409164437600502626
-13631057 29 18055904644778337495
-13878862 14 18193262006656797629
-13911987 19 18263924508842593661
-13955234 65 18337676312695933915
-13965767 371 18116416206983389160
-14790565 3 18049453826589217321
-15342168 16 18409453617400323949
-15842332 3 17846492578958077549
-16752209 62 17906720755184591082
-17913733 40 18340502143789523995
-17980427 23 18057293194804531042
-1813 80 17626677003036960222
-18785283 64 18334576806908253954
-19784866 34 18342174517876171704
-1979834 28 18114190743560964701
-204376 136 18337390542767556081
-20510252 161 17765999776593703002
-20645477 70 18262520282243355779
-21049683 271 18116730512747905766
-21065201 7 16226618360217408987
-22079108 93 18270687588095955417
-22122407 14 18056499270163293489
-2255824 54 18270399382652563446
-22907989 373 17545598319851282388
-23559900 14 18337953376851981755
-23845131 108 18336549420957834851
-283562 15 17834668675426189962
-3178227 256 18336556997375032042
-38570 142 18129685061145173220
-4340502 62 18412270553674659715
-458136 41 18410295813178755430
-469060 322 17900829558876986619
-474 4 18413669114815979088
-495365 180 18410292497485043744
-5104073 3 18335426751272126443
-59755656 520 18339364183788807780
-6034566 193 18045226191321554349
-621550 34 18187367597707399741
-633830 44 18202570595986397372
-7399639 24 18113616768710869789
-7808743 9 17903079168452971396
-81228 2 17544481211964085770
-8272917 22 18340774732399770663
-84936 182 18272928310925493688
-9999458 23 18336272240964153286
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.28
-10.08
-3.96
-1.28
-9.42
-2.91
--0.33
--9.23
-0.84
--6.02
-0.26
-1.26
--0.7
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-997.383
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242289.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242289.sdf
deleted file mode 100644
index d9682a4895ed3755c7ee181f210132c6cbf01ce9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242289.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-24905197
-  -OEChem-10052115163D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    5.0032    1.1801   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6887    0.9239    2.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5160    0.1608   -0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3502    0.8325   -0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3396   -2.1147    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5152   -3.7339    0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7824   -3.0892    0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8192    0.9282   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0336    1.8206   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9555    1.8641    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1269    3.2480   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6994    3.0800    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3640   -1.1934   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9997   -1.4250   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4306   -0.1387   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9698    0.2003   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5832   -2.7517    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8169   -3.3597    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6651    0.4009    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6295    0.3289   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0204    0.7298    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9847    0.6580   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6802    0.8584   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8781    0.2446   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2479    0.3472   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6039    0.1626   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9830    1.5478   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2473    1.7188   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9781    2.1707    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4978    1.3838    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7509    3.8842   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1265    3.6938   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5461    3.9655    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7754    2.8755    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5365   -4.1707    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1525    0.3009    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1013    0.1774   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4993   -2.3794   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0418   -4.0662    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4831    0.7629   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0735    0.7931    2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5041   -0.7806   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9453    0.4808   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6434    1.3636   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1919    0.1289    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9491   -0.3506   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905197
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-18
-19
-22
-6
-23
-15
-24
-9
-13
-20
-16
-4
-21
-2
-5
-8
-7
-10
-12
-14
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.08
-24 0.28
-3 0.31
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-40 0.15
-41 0.45
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C05ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.3575
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340495469801320241
-10319926 262 18270387400257907912
-10411042 1 17905892835782817631
-105312 117 18409451349636311141
-10835480 77 18272930553732040512
-11545043 162 18272653497753827536
-11582403 64 17199909406993100417
-11725454 13 17272536573871538657
-11796584 16 18341618101617637758
-12107183 9 18190172400493766370
-12236239 1 17604426430990845790
-12293681 160 17845372150560593625
-12390115 104 18341621386718869601
-12403259 415 18059574741207800032
-12422481 6 17679287595043267240
-12500047 106 18412544327490113358
-12788726 201 17973452280205608819
-12954195 1 18341611555407009631
-13009979 54 17752774811684910455
-13140716 1 18192714441317986827
-13583140 156 17846498175258435446
-13878862 14 17399227557261520581
-14178342 30 18336258028679837907
-14294032 229 18408319957363336029
-14508225 48 17981034534329754255
-14713325 29 18335427910755358459
-14790565 3 17907586826116814232
-15021287 119 17168148957580099900
-15042514 8 18120099639571655931
-15230672 131 18335987451074907046
-15439362 3 18049722919243298421
-15927050 60 18340207393069868703
-16087824 20 18410856599856640559
-16752209 62 18265044902548231459
-17844677 252 18266748055224513012
-19784866 34 18269277855375933929
-20681677 155 18334295379640167040
-21033648 29 17703781566152556296
-21065201 7 18341044237614006978
-21279426 13 18200605696458060854
-21756936 100 18272090470491351925
-22122407 14 15791728611824207197
-23557571 272 18272657890925401924
-23559900 14 18272657835939880380
-283562 15 18338231695661037531
-3091708 16 9341022521907292627
-350125 39 18410579461905225331
-4015057 19 16773789338043000448
-5265222 85 18196667405084861910
-5283173 99 18340770455135038208
-5385378 56 18194693566178733185
-559249 180 18408603669748845750
-57124632 79 18048591526337210041
-57527295 17 17274536529851262391
-59755656 520 18411700959190579581
-6009941 240 18343586231747046164
-6327066 14 18188203196475035845
-7226269 152 18130791122930411344
-77188 2 17545886383587659255
-7808743 9 18408326600686160676
-84936 182 17983852281762532617
-9862522 239 17822843191957131053
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.84
-12.23
-3.84
-1.2
-16.73
-3.23
--0.25
--9.54
-0.67
--6.63
--0.02
-0.62
--0.66
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1044.04
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242290.sdf
deleted file mode 100644
index ad55a78eac71e88f9775f6af5534b69703e46e2f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242290.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-24905343
-  -OEChem-10052115143D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    3.7039    0.2430    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9277    0.4566   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6216    0.9983    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3433    1.4159    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9022   -1.0557    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4618   -3.0103   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0849   -2.8505   -0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6818    1.9681    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7572   -0.3555   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4747   -0.8606   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6498    0.2793   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7876    0.3241   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7336    2.9228   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5635    2.7452    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3465   -2.2415   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5645    0.2613    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4018    0.4311   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9557    0.3054    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7930    0.4754   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6534   -2.3785   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5699    0.4126   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0939   -1.0534    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4761    0.5666   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6289    1.4158    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8298    3.5386   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5938    3.5959   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8267    2.3664   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6531    3.3543    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5347    2.0617    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4202    3.4147    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0939    0.1782    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8092    0.4806   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2007    0.5589   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5254   -3.0235   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7636   -2.3040   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0366   -3.8579   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6872   -0.9366    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7075   -1.5544    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2126   -1.6601    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5657    0.5883   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1855    1.5065   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2346   -0.3084   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905343
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-15
-21
-14
-7
-19
-8
-18
-11
-12
-20
-10
-9
-13
-5
-6
-16
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.36
-20 0.47
-21 0.08
-22 0.28
-23 0.28
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 20 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 12 16 17 18 19 21 rings
-6 5 6 9 10 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.9646
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18197797522059336145
-10319926 262 18272072908691462506
-11545043 162 17988648501801043038
-11725454 13 16914498152916909928
-12107183 9 17899685770320118912
-12236239 1 17822010942852756582
-12390115 104 18129116545452096313
-12403259 415 17632300090115901968
-12500047 106 18342177747933762220
-12553582 1 18193836174547584203
-12788726 201 18262520419772233723
-13140716 1 18124321768701308379
-13583140 156 17845915395467388730
-14178342 30 18411695461400396979
-14294032 229 18337677409036603621
-15042514 8 18195256735450351623
-15842332 3 17967533501685996908
-16752209 62 18411134774863293495
-16988056 13 15882911845350441285
-17818456 19 18118671124637071160
-19049666 15 17774734073046220159
-20510252 161 18272936072105152441
-20645477 70 15574980789534871850
-21033648 29 17203604887460426832
-21065201 7 18343867731813273566
-212916 134 18199176313486745497
-23175994 123 16845025583972965648
-23493267 7 18273220776733713160
-23557571 272 18059585692994804501
-23559900 14 18129951074935379238
-23598291 2 17749380451996757106
-2748010 2 18194980547720190151
-469060 322 18339099154716660249
-495365 180 17202754896141889774
-5265222 85 18057341659526301278
-573450 72 18334569144612485106
-57527295 17 16916226537993331261
-59755656 215 18272940410096266903
-59755656 520 17773897311007826513
-602551 16 18342459287561971782
-6049 1 17774724280705525344
-7064713 232 18265876009101108362
-7615 1 18040994085229877036
-77492 1 17822290214558684540
-81228 2 18340214110798645779
-9849439 229 17910677562299590585
-9862522 239 18042113263945606749
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.69
-9.85
-2.95
-1.63
-7.32
-0.96
--0.66
--3.1
-0.05
--5.36
-0.1
-2.53
--0.34
--1.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-947.821
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242293.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242293.sdf
deleted file mode 100644
index 23c21246c9fbed94c35976e7e7c982f41fc19bfd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242293.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24905202
-  -OEChem-10052115143D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    2.4034    1.0249   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1164    1.4022    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7347   -0.9919   -0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9152    0.2125    1.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0169    0.2361    0.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3470   -2.9966   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0300   -2.9130    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4368    2.0307   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3062   -0.8746    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5736   -0.3271   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4534    0.2410    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9758    0.2396    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4868    2.8732    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2759    2.9212   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2138   -2.2624   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7820    0.2615   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1741    0.2591   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5825    0.2165    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6477    0.2344    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3122    0.2762   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5203   -2.3254   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4316    0.2620   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3965    1.5078   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3286    3.5729    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6103    2.2359    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5695    3.4566    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2485    2.3183   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1134    3.6219   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3505    3.5065   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3560    0.2796   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9813    0.1983    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3175    0.2968   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4075   -2.9435   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6270    0.2210    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4851    0.2676   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8912   -2.3927    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0524   -3.9238    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905202
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.11
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-18 0.16
-19 0.11
-2 -0.71
-20 -0.15
-21 0.47
-22 -0.3
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.4
-37 0.4
-4 -0.57
-5 0.03
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-3 1 3 10 cation
-3 3 6 21 cation
-3 4 5 19 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-5 5 17 19 20 22 rings
-6 3 6 9 10 15 21 rings
-6 4 12 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.9172
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.289
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17896046459451225399
-10411042 1 17906451031059729750
-11471102 20 18409731733759763518
-11582403 64 17173725735958113909
-11725454 13 17605531418575446913
-12236239 1 17703789185076236363
-12403259 415 17894918421214872945
-12616971 3 18060421283751805577
-12730499 353 18336835289690811505
-13009979 54 17416413047744528810
-13134695 92 18189618233437430046
-13140716 1 18338514261564339658
-13533116 47 18342460335718413609
-13631057 29 17769362057429488095
-13862211 1 18194964046451285014
-13911987 19 18120102924715352381
-13955234 65 18411697681898521890
-15342168 16 18190182467201152749
-15375358 24 17749385992610284701
-15842332 3 17702679756432252049
-15961568 22 16805610329452754244
-16752209 62 16486969554100692565
-17134986 127 18118132587599611244
-17138139 8 17556549344174571855
-17818456 19 17270892636737841129
-1813 80 17914346675666443006
-18222031 100 18198903609324129670
-19784866 34 18199462345302658616
-200 152 18272365318269961579
-204376 136 18265054810942623380
-20554085 129 17701802488394084312
-20645477 70 18335137579123196155
-21065201 7 16587747521116037219
-21120745 212 11014163740843987090
-2255824 54 18342178834629384526
-23557571 272 17168440319623870163
-23559900 14 16588309358520071058
-23598291 2 17917163696996449513
-2748010 2 18193573374536647186
-283562 15 17760936143702555970
-312423 11 18130801009812978337
-42630746 31 18341888602298389476
-4340502 62 18341608282414693459
-469060 322 17758685829451449347
-474 4 18270958054844795480
-495365 180 18408598180010268000
-5104073 3 18408887343574343235
-5281201 14 18260546676125239973
-6034566 193 17756154731803485780
-633830 44 18057629653350814529
-7364860 26 18413106143814820072
-7471813 234 18059568027941963752
-7615 1 17917154892492763201
-77492 1 17703793587443991227
-8272917 22 18412267203320580933
-84936 182 18202561808699789264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.88
-9.5
-3.01
-1.21
-9.38
-0.79
-0.12
--3.05
--1.43
--5.73
--0.21
-0.85
--0.55
-0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-939.434
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242294.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242294.sdf
deleted file mode 100644
index 4568ec5a92b2d174a773ef2ed65594cb75a2fe24..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242294.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-24905188
-  -OEChem-10052115163D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    2.4067    1.0260    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1222    1.4017   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7361   -0.9889    0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0863    0.2340   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3516   -2.9951    0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0207   -2.9144   -0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4379    2.0331    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4607    0.2398   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3122   -0.8746   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5770   -0.3256    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9684    0.2367   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2518    2.9303    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5129    2.8684   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1810    0.2614    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7803    0.2649    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2203   -2.2622   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7156    0.2301   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5298    0.2052   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9164    0.2015   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2778    0.2839    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4355    0.2664    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5224   -2.3225    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3960    1.5113    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0871    3.6321    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2066    2.3324    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3270    3.5147    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6545    2.2263   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3535    3.5689   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5982    3.4504   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3455    0.2887    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8943    0.1826   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3525    0.1771   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2268    0.3103    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7395    0.2155   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4754    0.2741    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4081   -2.9394    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8803   -2.3953   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0426   -3.9252   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905188
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-11 0.05
-15 -0.15
-16 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 -0.3
-22 0.47
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-4 0.03
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 6 cation
-1 6 donor
-3 1 3 10 cation
-3 3 5 22 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-5 4 14 17 20 21 rings
-6 11 14 15 17 18 19 rings
-6 3 5 9 10 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.0142
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.267
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263656219779289948
-1100329 8 18412259545652972130
-12035758 1 18335123294890106378
-12107183 9 17694230971940945025
-12236239 1 17703786994627091127
-12390115 104 17907024220309857404
-12403259 415 17894911806817635229
-12553582 1 18197491827572022358
-12616971 3 18060136518835427517
-12644460 14 18409730660091662840
-12892183 10 18338530694246429113
-12895836 83 17608955401439103108
-13140716 1 18337945813984220658
-13533116 47 18412267225212044971
-13583140 156 18271528710460019801
-13631057 29 17911792789496947927
-13955234 65 18410855456107664122
-14386348 63 17604155826750564491
-14739800 52 16844710041405412800
-14790565 3 17902242435149890380
-14955137 171 18271532979473278774
-15342168 16 18263367060694513197
-15842332 3 17774705537552492487
-15961568 22 16371298829997561500
-1813 80 17914344476637932126
-18186145 218 18412825815309716524
-18785283 64 18260550043621926316
-19784866 34 18199181974296125400
-200 152 18270391695035214687
-204376 136 18264490757230053837
-20645477 70 18334287648182147319
-20739085 24 18335432239628978284
-21033648 29 17967801748126967605
-21065201 7 16443345326166601137
-21756936 100 17985832764044323980
-22079108 93 18127414664528901569
-22122407 14 18130241358985642249
-22182313 1 17968640645455197996
-2255824 54 18341613694300606086
-23557571 272 16950564333742519109
-23559900 14 16443347533326428854
-31174 14 18334576789554233534
-312423 11 18201170849133534273
-3286 77 18188777132389829551
-38570 142 18057343853537657500
-4340502 62 18340492274244938011
-4409770 3 15392359239512684455
-458136 41 18336270136498340652
-474 4 18199462336791890920
-495365 180 18410007753890651193
-5104073 3 18410015451105035995
-59755656 520 18198624522264586540
-6034566 193 17755024438102868948
-6049 1 17895471410696225045
-621550 34 18113617902286940805
-633830 44 17987239013520014332
-7495541 125 17822296747404694162
-77492 1 17703501134530872039
-81228 2 17041748800245028832
-8272917 22 18341057332795101941
-9981440 41 15834488855394821328
-9999458 23 18260833700489782182
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-9.53
-2.98
-1.27
-8.88
-0.77
--0.16
--3.01
-1.68
--5.75
-0.23
-1
--0.55
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-949.53
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242295.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242295.sdf
deleted file mode 100644
index e1553dd7aaac71ae3e1b80760dae84362679f142..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242295.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-24905193
-  -OEChem-10052115163D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-   -2.1953   -0.1844   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0194   -0.8238    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0659    2.0656   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2850    3.7313   -0.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0175    3.1491    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2971   -1.0059    0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4760   -0.9856   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7594   -1.8495    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4995   -1.9572   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7789   -3.2926    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2508   -3.1775   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0739    1.1718   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7204    1.4397    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1251    0.1707    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2729   -0.1295    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3351    2.7756   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0526   -0.3427   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8364   -0.2058    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4224   -0.6377   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5730    3.3227   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9598   -0.7076    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1928   -0.4966    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4833   -0.9040   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6228   -1.1264   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2748   -0.2420   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7478   -1.5893    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0337   -1.7067    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4888   -2.2482   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9914   -1.5136   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4322   -3.9278    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7668   -3.7131    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0306   -4.0751   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3322   -3.0001   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6162   -0.2835   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2261   -0.0389    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3075    4.1132   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6306   -0.5555    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7472    2.4596    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2542    4.1317    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4207   -0.9303   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9440   -1.1193    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6350   -1.3593   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905193
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-15
-12
-8
-9
-16
-11
-7
-10
-4
-5
-14
-1
-6
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.3
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.27
-42 0.15
-5 -0.9
-6 0.03
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-3 1 3 12 cation
-3 3 4 20 cation
-5 1 2 12 13 14 rings
-5 6 19 21 23 24 rings
-5 7 8 9 10 11 rings
-6 15 17 18 19 21 22 rings
-6 3 4 12 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.0246
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.269
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196629849769682066
-10411042 1 18338236089159120319
-1100329 8 18409729548101984081
-11056379 131 18338243665243891438
-11069576 57 16833449071016290543
-11370993 144 17060069107299521771
-12236239 1 17532098194036799320
-12363563 72 18337672039583444363
-12553582 1 18335419110314731939
-12623949 98 17488188290706368526
-12714826 92 18201439155550442410
-12788726 201 18260823753287411691
-13140716 1 18411699920072640945
-13583140 156 17916855817125201598
-13782708 43 18059859438001424238
-14251757 5 18333727997153824431
-14790565 3 17835244441525482673
-15042514 8 18338241475100564721
-15250474 111 18116422649323856122
-15842332 3 17605264087147413378
-16087824 20 18337390415301288949
-16752209 62 18334003986898661419
-17539 30 18411693267078355845
-1813 80 18270403922348475871
-18222031 100 18270675501768230207
-18927931 339 18411986840572114726
-19427546 20 18334299742878884916
-20101258 96 18337121132549269393
-20505436 4 17534920575897487848
-20693207 138 17461709886489343547
-21065201 7 18269830935499563074
-22950370 63 18338247075416581099
-23402539 116 18260551087351934694
-23557571 272 18272090440036054540
-23559900 14 18411972589738562529
-255183 451 18052544554202423895
-3057174 1 17472119688702214237
-314173 85 18340485659747668091
-44062 13 18197502822857124758
-4921388 177 18269840817696948220
-59755656 520 17841722807143631113
-621550 5 17989211468660131536
-7471813 234 18261674878245076108
-7495541 125 17988925596190946626
-7970288 3 18336828718223277891
-84936 182 7996602375272259319
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.02
-10.17
-4.02
-1.25
-8.18
-3.11
-0.15
--9.48
--1.54
--6.04
--0.39
-0.86
--0.65
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.859
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242373.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242373.sdf
deleted file mode 100644
index 091bc57710f8c9542f78450dd78d91b366ab1701..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242373.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-6540027
-  -OEChem-10052115143D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    6.0424   -1.4346    0.3505 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7658    1.1309    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0003   -1.0347   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9406    1.0385    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3840    2.8405   -0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0738    2.6165   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2691   -0.6004   -0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4724   -3.0918   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6470   -0.5041    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7626   -3.0447    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5989   -1.8804   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1815   -0.6164    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3652   -1.6793    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5285    0.6303   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2047   -2.0082   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3418    0.4727    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8588    0.2381    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6140   -0.9062   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0469    0.3277    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3336    1.9951   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6103    2.3176   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9937   -0.0421    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5242    0.0459   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6812   -0.6850   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9184   -0.0477   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5697    1.3961    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9813    1.3116    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8070    2.0335    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1745   -0.8195   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9329   -4.0161   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7116   -3.1143   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4499   -3.8233    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5372   -3.2498    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2362   -2.9743   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6927    1.3750    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6154    1.2093    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3390   -1.9655   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4359    3.0176   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0861    3.6298   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3604    2.1761   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3041   -1.5910   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6307   -1.7449   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7105    2.0247    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9391    1.8190    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8574    3.0918    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0185   -1.6206   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5179   -1.2627    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9685   -0.1766   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 38  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6540027
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-24
-13
-4
-19
-18
-14
-5
-2
-20
-3
-23
-12
-7
-16
-10
-11
-6
-17
-25
-8
-15
-9
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.18
-11 -0.14
-12 0.05
-13 -0.14
-15 -0.15
-16 -0.15
-17 0.3
-18 0.12
-19 -0.15
-2 -0.57
-20 0.41
-21 0.47
-22 0.69
-23 0.12
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.55
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.14
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 21 cation
-5 1 9 13 14 17 rings
-6 11 12 15 16 18 19 rings
-6 23 24 25 26 27 28 rings
-6 4 5 14 17 20 21 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0063CAFB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.3678
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.109
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967813868318461171
-10050765 1 18410576222967699263
-10162869 55 18410565219640411911
-10165383 225 18336546114603039516
-10299344 5 18273213097833211327
-10411042 1 17905607706253317714
-10595046 47 18342458106730724249
-10625338 86 16515398582045162836
-10673678 19 18342462577406563834
-10835480 77 18334858329451247923
-11315181 36 18413388723500225457
-11374522 174 17607821800619261596
-11578080 2 13697307464069548196
-11719270 70 18272930501153306790
-125118 31 18410293575875749897
-12925494 130 18265331883878419472
-14142895 15 18338234968462592383
-14170010 4 18187366527775090556
-14251764 18 18344143688178859023
-14429380 56 18336537270668869151
-14849402 71 18341333370718457521
-14933364 13 18409167701817455441
-15183329 4 17632301172701076425
-15419008 145 18188760631795820448
-15419008 47 16950275205102900293
-15439362 3 17911513522055001480
-15475509 35 16226596383249908778
-15510794 2 18041000657880326059
-1577012 14 18343578568523278495
-15840311 113 18408606963677097204
-15890870 6 18410295852609330388
-16087824 20 18408887348418670108
-16120349 18 18409443696326167357
-16989713 51 17130976737857860095
-18335252 98 18410016563929105715
-18608769 82 18338800130583049715
-19427546 62 18409450306218318234
-19611394 137 17970641890568390539
-20157964 124 18410294700977566978
-20721686 56 18333454244776744817
-21033650 10 14979693065422802163
-21049683 271 18201437008927151121
-21150785 3 17989488537432841015
-21315763 28 18410854331211275907
-21344244 78 18192975051549250642
-22149856 69 17417258628616852211
-22224240 67 17894347787480862107
-23522609 53 17845394210050689657
-255183 451 17841721708165422702
-335352 9 18410862054111211062
-335507 130 18272087215101372767
-34797466 226 18059862744170946903
-350125 39 18412261718394486961
-397830 11 17677065649742429273
-4073 2 18187650236620761179
-4098825 35 18336825304314218233
-4169191 19 18410856547525423885
-4325135 7 18343018896093984647
-4340502 62 17240199928683602690
-444735 82 18259989266542740349
-44555599 121 18271532992316028697
-45377200 153 15984817212381188055
-4918590 53 18187376437150801353
-6328613 192 18413671310018793513
-67123 10 18410011053607182639
-99344 41 18411136952295297653
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.88
-25.27
-2.99
-0.67
-46.67
-0.01
--0.01
-8.74
-0.44
--5.15
-0.22
--0.02
--0.03
--1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1263.865
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242376.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242376.sdf
deleted file mode 100644
index 3243a01c6c1da2adbc10482ad276b11ba0847f8f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242376.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-24905333
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    6.0169    1.4766    0.5323 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.2884    1.0511   -2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9725    0.1315   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8271    0.8328    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7330   -2.1641   -0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8684   -3.7360   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4072   -3.0327    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2939    0.8652   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4448    1.8273   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5440    1.7203    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6171    3.2165   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2831    2.9480    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7842   -1.2182   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4162   -1.4149    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1170   -0.1145    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5056    0.2603    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0353   -2.7303    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1777   -3.3953   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2472    0.4805   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1079    0.4026    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5911    0.8430   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4519    0.7651    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1934    0.9854    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0561    0.0801   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3493    1.5614   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6038    1.7920   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6065    2.0260    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1295    1.1767    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2123    3.8753   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6365    3.6827   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2007    3.7966    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3463    2.7206    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8740   -4.2244   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7779    0.3691   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5437    0.2338    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1037   -2.3049    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6925   -4.0028    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9046    0.8710    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7009    0.9043   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905333
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-15
-7
-16
-8
-5
-14
-3
-1
-10
-12
-13
-9
-6
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.11
-3 0.31
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.0113
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.1
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340502075165589809
-10411042 1 17690276436126894643
-105312 117 18411420592067816828
-11049842 53 18263099777001665118
-11582403 64 16482136147760092826
-11725454 13 16985989558764809120
-11796584 16 18342744005930172062
-12107183 9 18263349310427537890
-12173636 292 18410288142330209389
-12236239 1 17604980602331768370
-12390115 104 18343032077095726889
-12422481 6 17825085044837171984
-12500047 106 18413101784364998920
-12788726 201 18046072828249260690
-13134695 92 17112123046334191783
-13140716 1 18265895744570986627
-13878862 14 17472128480870501573
-13965767 371 18114454553347658156
-14178342 30 18337100272098782498
-14508225 48 17837758290557840759
-14713325 29 18336267950207409155
-14790565 3 18052824650209438448
-15021287 119 17312814979765116852
-15042514 8 18120657096029803635
-15230672 131 18336830789531196390
-15842332 3 17822845498396350826
-16752209 62 18265604558193138994
-16988056 13 16821630956978160349
-1741750 31 18411980247807409857
-18785283 64 17974295322214059851
-19784866 34 18270399369836363409
-20510252 161 18199185281415149051
-21033650 10 18190482613223300284
-21065201 7 18341896355036242130
-21279426 13 18201165365214560934
-22149856 69 18120110394955969905
-2255824 54 17836644124543744383
-22907989 373 18192425492623031655
-23366157 5 17971753264231809739
-23557571 272 18129383868469394440
-23559900 14 18202008720792567276
-283562 15 18267014136838182771
-3091708 16 9484857347165603731
-458136 41 18195537986929883697
-469060 322 18337122258542714921
-474 4 18124305009496124817
-5048184 11 18409731733522516641
-57527295 17 17131830936961872876
-6327066 14 18261945267785361797
-633830 44 17916024555916592261
-77492 1 17604700218187008650
-7808743 9 18409450319013406488
-81228 2 18123469646810084227
-84936 182 17984694516016724609
-9849439 229 18268701715335717673
-9862522 239 17968084283939449637
-9981440 41 18336542725266889609
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.5
-9.77
-4.1
-1.22
-8.99
-3.35
-0.14
--9.94
--0.15
--5.19
-0.12
-0.83
--0.69
--0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-975.914
-
-> <PUBCHEM_SHAPE_VOLUME>
-252
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242377.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242377.sdf
deleted file mode 100644
index 8ef9697c0248f3dee4bbc6e46e6382078697bb82..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242377.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-24905280
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.3685    0.3208    0.4714 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1677    0.3485   -2.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1531    1.0074   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8695    1.4024    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4594   -1.0276   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0432   -3.0131   -0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3357   -2.8968    0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2013    1.9990   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3055   -0.3469   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0292   -0.8769    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1901    0.2505    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0763    2.8894   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2382    2.8430    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2480    0.2688    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9183   -2.2632    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0214    0.3004   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8666    0.2552    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2270   -2.3580   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4132    0.3186   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2584    0.2734    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0316    0.3051    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1553    1.4629   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1583    3.4873   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9247    3.5785   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0583    2.2852   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3265    3.4392    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3359    2.2057    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0900    3.5311    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5418    0.3104   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2781    0.2300    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1071   -2.9883   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7403    0.2622    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1909   -2.3646    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3714   -3.9072    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5771    0.3535   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905280
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-6
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 0.08
-2 -0.53
-20 -0.15
-21 0.19
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 18 cation
-3 8 12 13 hydrophobe
-5 3 4 9 10 11 rings
-6 14 16 17 19 20 21 rings
-6 5 6 9 10 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C064000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1147
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18196109745645457921
-10319926 262 18270658949739199696
-11582403 64 16479592917114490768
-11725454 13 16841302573066095928
-11796584 16 18271251504907979630
-12173636 292 18337948987495729421
-12236239 1 17676762158599919386
-12500047 106 18340197519034110640
-12553582 1 18120375608078292811
-12714826 92 18270129022750157858
-12788726 201 18192161592457401091
-13140716 1 18122627416803328547
-13878862 14 16969141441957759945
-14178342 30 18409437086239656122
-15042514 8 18265336290737067139
-15842332 3 17822005424178431906
-16752209 62 18336817675940493579
-16945 1 18410852209328750035
-1741750 31 18341049605980319849
-18186145 218 17989212512279272168
-19049666 15 17917436397534088562
-20510252 161 18271523195168085017
-20645477 56 18412267220205401673
-20871999 31 18340782519370884812
-21065201 7 18413107273465208418
-21524375 3 18188207585720141009
-22112679 90 17968093144562378524
-22907989 373 18261100916037823157
-2334 1 18338794495184673123
-23366157 5 17898006824396684547
-23402539 116 18341321301575064543
-23419403 2 17057218241832418425
-23526113 38 17489582329795049480
-23557571 272 18272934968467726088
-23559900 14 18201723895651675478
-23598291 2 17676487254996920886
-2748010 2 18194127317954133423
-283562 15 18339918307711205267
-350125 39 18266745667138190091
-458136 41 17980212885410726041
-559249 180 18335694989254958898
-573450 72 18261663831747381250
-57527295 17 17202206209526880444
-59755656 520 17773050674074669609
-6049 1 17917714655532951936
-633830 44 17773593819417320233
-7615 1 17894623794837506836
-77492 1 17676482874014240720
-81228 2 18338517568435670561
-84936 182 17624123906919765153
-90525 40 18259983768825942511
-9709674 26 18273219707461248382
-9862522 239 17896028846022641989
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.12
-8.05
-3.14
-1.24
-7.23
-1.06
-0.1
--3.12
-0.48
--5.13
-0.09
-1.02
--0.63
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-868.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242379.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242379.sdf
deleted file mode 100644
index a611f6b942f47d3e2a7c2cfc2f6cdf03617849e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242379.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-24905330
-  -OEChem-10052115143D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-   -3.9004   -0.3675    2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1292   -0.6034   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4405   -0.8296    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1810   -1.3016   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6305    1.2786   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1053    3.1714   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2635    2.9105   -0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6142   -1.8143    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5167    0.5296   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3985   -1.5198    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5593   -1.6589   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1828   -3.2974    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2127    0.9801   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4382   -0.1947   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9966   -0.3006   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0242    2.3553   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7688   -0.2832    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6132   -0.4197   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3239    2.5906   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1574   -0.3847    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0018   -0.5211   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7739   -0.5036   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3426    0.9058    2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6806   -0.7218   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7407   -1.5785    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2137   -2.2384    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8471   -0.5216    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0179   -1.8176   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0112   -0.6631   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3806   -2.3835   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6368   -3.5832   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0469   -3.9652    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5239   -3.4854    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2963   -0.1910    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0245   -0.4339   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1674    3.2724   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4116   -0.6104   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0876    2.3280   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3558    3.9156   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9243    0.7533    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9818    1.3887    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4866    1.5471    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7676   -0.7903   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3536   -1.6433   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4795    0.1693   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905330
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.36
-20 0.08
-21 -0.15
-22 0.08
-23 0.28
-24 0.28
-3 0.31
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 19 cation
-4 8 10 11 12 hydrophobe
-5 3 4 9 13 14 rings
-6 15 17 18 20 21 22 rings
-6 5 6 9 13 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.5308
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17749104461714655191
-10411042 1 18265888061101314614
-11049842 53 16557375685362130829
-11370993 144 18187097152290978201
-11796584 16 16226043349853779746
-12107183 9 18126854785561421729
-12236239 1 17846779632838940423
-12422481 6 17842570552046182657
-12553582 1 18337958879190624502
-12616971 3 18202569484407213667
-12633257 1 18336275569537505451
-12644460 14 18335985350281127936
-12670546 56 17917992793209199713
-12730499 353 18189898801743173815
-13009979 54 17846225444523961507
-13134695 92 18408035230083402508
-13140716 1 18265047110899815738
-13533116 47 18271524299354669715
-13544653 18 18261394382384057326
-13583140 156 18264211498931286639
-13782708 43 17530969107607329651
-14739800 52 16916211316951222304
-14790565 3 18048332320846031476
-15042514 8 17616818734748078834
-15842332 3 17988362680053788911
-17349148 13 17632576063440031887
-17818456 19 17416138182606150161
-1813 80 18200320909802978686
-18222031 100 18342735179060384630
-20511986 3 17774991440524829961
-20642791 268 18060421292189084688
-20645477 70 18334564767830080310
-20739085 24 18338254694767536104
-21033648 29 17458341970708941181
-21041028 32 18337962181698617968
-21065201 7 16153421766559140659
-21344244 78 18129644379230439145
-221357 26 18261660503158458629
-22182313 1 18336812105958923524
-2255824 54 18412545444482550630
-23175994 123 18261112920149628855
-23557571 272 14404915729681917369
-23559900 14 18261106413147490395
-23598291 2 18131355219296799871
-25147074 1 17989495125949642097
-2748010 2 18266443327426698364
-312423 11 18202571700146069231
-314173 85 18339643326614224314
-341906 21 16200437957193332915
-3633792 109 18342726417590429447
-474 4 18196371652582226520
-5104073 3 18412548730026823331
-6049 1 17676207982974566109
-7471813 234 18130776867801891785
-7615 1 17989489645239108433
-77492 1 17846219998605474829
-7970288 3 18266737991821583990
-9841814 1 18333732395321830210
-9981440 41 17263823176039157825
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-10.64
-2.95
-1.59
-7.3
-1.58
--0.62
--4.66
--0.19
--4.66
-0.18
-2.53
--0.22
--1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-988.311
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242381.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242381.sdf
deleted file mode 100644
index 35c5d7754489d52c878cd6cb9b57da508ec629f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242381.sdf
+++ /dev/null
@@ -1,324 +0,0 @@
-24905334
-  -OEChem-10052115143D
-
- 46 48  0     1  0  0  0  0  0999 V2000
-    4.8274    1.2332   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7578    1.2641   -1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3005    0.8308    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2612    0.3140    0.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0463    0.8888    0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2696   -1.8204    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5913   -3.4836   -0.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7461   -3.0021   -0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6584    2.3837    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.4900    1.1269    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2230   -0.9947    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8862   -1.2987    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2133   -0.0984    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7119    2.0598   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9258    3.1327    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2071    0.1430    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5830   -2.5968   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8080    0.5923   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9810   -0.0739    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1829    0.8245   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8541   -3.0465   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3560    0.1583    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9568    0.6074    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2260    0.2708   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0193    0.5848    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7990    3.0462    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3445    0.4485    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3715    1.3932    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8070    2.9839   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8011    1.5501   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8209    2.5116    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8562    3.4361    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0631    4.0386    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2118    0.7645   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5268   -0.4248    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6369   -3.7817   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8101    1.0673   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8938   -0.0318    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5181   -2.3639   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9224   -3.9553   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6608    0.7772   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9984   -0.3476   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3972   -0.3575   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0714    0.8140    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6956    1.2525    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9732   -0.4707    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905334
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-49
-43
-21
-41
-45
-56
-23
-52
-30
-36
-12
-22
-26
-44
-37
-50
-58
-47
-11
-57
-46
-53
-18
-48
-39
-28
-31
-38
-40
-20
-10
-42
-6
-34
-24
-59
-35
-55
-7
-25
-16
-5
-54
-15
-19
-13
-17
-27
-8
-32
-33
-2
-29
-3
-14
-9
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.68
-10 0.26
-11 0.11
-13 0.23
-14 0.28
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 0.47
-22 -0.15
-23 0.08
-24 0.28
-25 0.28
-3 -0.36
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.15
-39 0.4
-4 0.31
-40 0.4
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 1 donor
-1 15 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 11 cation
-3 6 7 21 cation
-5 4 5 11 12 13 rings
-6 16 18 19 20 22 23 rings
-6 6 7 11 12 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C067600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.3822
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.254
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18337405923494134852
-10369192 42 18042702760849376244
-11582403 64 17461962644786393529
-11595378 159 14923663077482465853
-11725454 13 17388221677040147621
-11796584 16 13542468661203997252
-12236239 1 17131262455465393859
-12403259 118 17314218037779529580
-12403259 415 17749673987421054261
-12616971 3 17988354867645420755
-12730499 353 18338530706276457531
-12788726 201 17401493044754838180
-12895836 83 17900283076113249084
-12969540 114 18339078301975503044
-13134695 92 18047748196513371430
-13140716 1 18411417341310505874
-13911987 19 18339075024636232204
-13955234 65 18338241470536865018
-15342168 16 18411985788426192969
-15842332 3 17560517301017804139
-15961568 22 17168156666460996493
-17134986 127 18337676429477526532
-1813 80 17556311566005174126
-18785283 64 18336267860128964866
-19784866 34 18271245027374480808
-204376 136 18340204188780691992
-20645477 70 18337110064260298691
-22182313 1 17749109959309535645
-2255824 54 18200593584101756906
-23557571 272 17240773839314077997
-23559900 14 18264483997057181370
-283562 15 17764579215965969626
-341906 21 15864068732968786397
-3729539 64 18123218769692152278
-458136 41 18413110558498082898
-469060 322 17974289025945400411
-474 4 18343300362037616834
-57527293 21 17821731662878790547
-6034566 193 18119248604043004596
-621550 34 18260832570876284441
-633830 44 17988936599280220840
-7399639 24 18186800266908331385
-8272917 22 18271251521201047195
-9862522 239 17969492891626231772
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.98
-11.04
-3.35
-1.74
-6.19
-2.56
--0.99
--8.46
--0.27
--5.58
--0.44
-2.24
--0.7
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.94
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242384.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242384.sdf
deleted file mode 100644
index e1b295473169cac7bf91e4cebc361751c6111d10..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242384.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-24905221
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.6645    1.0351   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3726    1.4027    0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8378    0.1926    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0141   -0.9717   -0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6404   -2.9867   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2591   -2.9212    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6914    2.0488   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7178    0.2364    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5809   -0.8727    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8457   -0.3156   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7164    0.2242    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8859    0.2272   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4738    0.1999    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4801    0.2394   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7073    2.8929    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5504    2.9367   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3304    0.1975    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7231    0.1845    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4995   -2.2611    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9440    0.2364   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1316    0.2145   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8308    0.1667    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8102   -2.3066   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6568    1.5330   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0042    0.2600   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7828    3.4695    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5442    3.5991    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8166    2.2575    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6200    3.5150   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5474    2.3327   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3842    3.6438   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7322    0.1853    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1949    0.1632    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8480    0.2567   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1546    0.2130   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6853   -0.7426    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6987    1.0565    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8318    0.1670    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7036   -2.9181   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6075   -2.4074    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2450   -3.9321    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905221
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-11 0.05
-13 -0.15
-14 -0.15
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.71
-20 -0.15
-21 -0.3
-22 0.26
-23 0.47
-25 0.15
-3 0.05
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 6 cation
-1 6 donor
-3 1 4 10 cation
-3 4 5 23 cation
-3 7 15 16 hydrophobe
-5 1 2 8 9 10 rings
-5 3 12 13 20 21 rings
-6 11 12 13 14 17 18 rings
-6 4 5 9 10 19 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.3977
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.193
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12236239 1 17632294549386505027
-12403259 415 17822013095053468861
-12616971 3 18060420188397982101
-12730499 353 18335991959671397920
-13009979 54 17415567510628870322
-13140716 1 18338513162116028402
-13533116 47 18341337729877433337
-13631057 29 17840856701492954167
-13760787 5 18202560670918070485
-13911987 19 18120101825092948332
-13955234 65 18411416207127552570
-15342168 16 18262806309685187164
-15375358 24 17749102318483704989
-15961568 22 16588595321621887676
-17138139 8 17556266769617700655
-17818456 19 17271454491400722921
-17844677 252 18336831897057369237
-1813 80 17914346675729746486
-19784866 34 18199744915569830880
-200 152 18271803467691063523
-204376 136 18264771132684548204
-20600515 1 16153422895940744437
-20645477 70 18334859402644458730
-21033648 29 17749383754927081493
-21065201 7 16515687715106635227
-2255824 54 18342459214537121294
-23557571 272 17167871841952573839
-23559900 14 16660365844472306314
-312423 11 18129956584724629809
-341906 21 15647047153732559365
-4340502 62 18341329002008061019
-469060 322 17758401051586904603
-474 4 18270675489009760104
-495365 180 18408881862848036744
-5104073 3 18410292549272915931
-5281201 14 18187926136328585725
-6034566 193 17828493800881408356
-633830 44 18129681754051659517
-7471813 234 18059286557418449984
-7615 1 17917152697595676337
-77492 1 17703791392578572355
-8272917 22 18412550889983896373
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-10.71
-2.88
-1.33
-10.01
-0.66
--0.02
--2.92
--0.3
--6.17
--0.09
-1.41
--0.55
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-989.957
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242385.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242385.sdf
deleted file mode 100644
index c140eef6b3f654523ebc7cecd249aa59d626cfa3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242385.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-24905222
-  -OEChem-10052115143D
-
- 45 49  0     0  0  0  0  0  0999 V2000
-   -2.4387   -0.2338    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2343   -0.8288    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4033    1.9834   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0928   -0.7623    0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6874    3.7169   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6432    3.2219    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6890   -1.0837   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8918   -1.9828    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7193   -2.0315   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8734   -3.4155    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4030   -3.2906   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3727    1.1272   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0277    1.4464    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3792    0.1997    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0338   -0.0475    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6964    2.7970    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7777   -0.2058   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1629   -0.4478   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6471   -0.1267    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7508   -0.5218    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0196   -0.3656    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9611    3.2594   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1984   -0.6526   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3729   -0.8430   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0780   -0.9119    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5196   -0.3703   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8740   -1.7700    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1424   -1.8274    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7103   -2.2760   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2603   -1.5905   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4785   -4.0880    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8452   -3.7961    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1699   -4.1669   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4910   -3.1556   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3023   -0.1443   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0643   -0.0025    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4911   -0.4257    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7295    4.0221   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0964   -0.6599   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3779   -1.0283   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4027    2.5601    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8401    4.2136    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1018    0.0112    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7892   -1.7603    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0608   -1.0955    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905222
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-8
-4
-11
-16
-10
-7
-12
-3
-9
-13
-6
-5
-14
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 -0.15
-22 0.47
-23 -0.15
-24 -0.3
-25 0.26
-3 -0.57
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.4
-42 0.4
-5 -0.62
-6 -0.9
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 cation
-1 6 cation
-1 6 donor
-3 1 3 12 cation
-3 3 5 22 cation
-5 1 2 12 13 14 rings
-5 4 18 20 23 24 rings
-5 7 8 9 10 11 rings
-6 15 17 18 19 20 21 rings
-6 3 5 12 13 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.4127
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.195
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18197196102531828898
-10369192 42 17057225955673596376
-10411042 1 18338515373829097571
-11056379 131 18338525148694453166
-11069576 57 16761956634634651351
-11370993 144 16916519068263600699
-11796584 16 18126288533121755486
-12236239 1 17531816736129214024
-12363563 72 18337955722268271171
-12553582 1 18335702793010127739
-12616971 3 17095812010321080612
-12623949 98 17416131804606427158
-12714826 92 18201722838166671443
-12788726 201 18260272966233421442
-13140716 1 18411983598430884465
-13583140 156 17916573251189809326
-14251757 5 18334010580337579527
-14790565 3 17835245545442867057
-14844126 61 18408601444533735315
-15042514 8 18410300181619444345
-15131766 46 15577572363752506053
-15250474 111 18116141187152867658
-15842332 3 17677604268431935570
-16087824 20 18337951174889922165
-17138139 8 17460025399772618850
-17349148 13 17749112192777165874
-17539 30 18411694379569850517
-1813 80 18198911481640168951
-18222031 100 18199184164892898623
-18927931 339 18411984654280734734
-20101258 96 18337122240819656313
-20505436 4 17606979286442335376
-20775438 99 17038934612824635979
-21033648 29 17417515943790300762
-21033650 10 18120119224806414478
-21065201 7 18270116808501620682
-21728266 224 18334285445112110866
-23402539 116 18261110747254795254
-23557571 272 18272368633610362512
-23559900 14 18339913904953047305
-255183 451 18052827137380904239
-314173 85 18341897432709367875
-495365 180 12757415194587743816
-5104073 3 18342455946172452856
-621550 5 17917719027767299152
-6673363 416 18267880548550311996
-7471813 234 18261955262184100980
-7495541 125 18131632322677252738
-7970288 3 18266459982693557567
-84936 182 7852207902790157351
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.6
-11.35
-3.92
-1.31
-10.68
-2.58
--0.03
--9.35
--0.38
--7.26
--0.12
-1.28
--0.67
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1087.256
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242386.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242386.sdf
deleted file mode 100644
index 1fe71c978275ab364271fc641fcfca66c6edae9e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242386.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-24905223
-  -OEChem-10052115143D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -2.4067    1.0264   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1218    1.4016    0.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7370   -0.9880   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3533   -2.9947   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0643    0.2346    0.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0193   -2.9150    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4552    0.2669   -0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4375    2.0339   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3129   -0.8747    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4607    0.2394    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5775   -0.3252   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9687    0.2357    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2518    2.9307   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5110    2.8697    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2216   -2.2624    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7783    0.2644   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1733    0.2611   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5305    0.2043    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7065    0.2295    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9174    0.2006    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5239   -2.3216   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3021    0.2827   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3959    1.5125   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2075    2.3326   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3268    3.5146   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0868    3.6328   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5959    3.4513    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6522    2.2279    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3514    3.5706    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3460    0.2885   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8931    0.1816    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3556    0.1761    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4099   -2.9382   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3305    0.3096   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7791    0.2173    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8792   -2.3961    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0408   -3.9258    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905223
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.23
-11 0.11
-12 0.05
-15 0.41
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.47
-22 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-36 0.4
-37 0.4
-4 -0.62
-5 0.3
-6 -0.9
-7 -0.71
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 1 3 11 cation
-3 3 4 21 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-5 5 7 17 19 22 rings
-6 12 16 17 18 19 20 rings
-6 3 4 9 11 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C060700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1624
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.266
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269285560405007305
-10319926 262 18198600256142138792
-105312 117 18264202522170284493
-11796584 16 18271530785119485174
-12236239 1 17676482873903581282
-12390115 104 18200606778652734225
-12403259 415 17917711327149464880
-12500047 106 18412822461029707956
-12553582 1 18191862538501756235
-12714826 92 18271529796274310395
-12788726 201 18260823851961234123
-13140716 1 18122627412619137523
-14251751 93 18411139134202215126
-14294032 229 18335700474181709109
-14386348 63 17632021948208068238
-14508225 48 18195797686628087061
-14790565 3 17910686358065331105
-15042514 8 18265621068649116875
-15842332 3 17749654230270767498
-15961568 22 17975686509567308964
-16752209 62 18337379526366495387
-16945 1 18338790208791500507
-17804303 29 18270682103011359075
-18186145 218 17917992763149638680
-20510252 161 18271520996271404041
-20645477 56 18411986832108591905
-20645477 70 16486979484001810316
-20871999 31 18412549833701600796
-21033648 29 17274812563320830176
-21065201 7 18413103979156714234
-21618674 53 17967542259129848256
-22907989 373 18188473757812564845
-23175994 123 17060348447845934424
-23366157 5 17825944823764574011
-23402539 116 18340199795345886783
-23493267 7 18271806791742465248
-23557571 272 18272085054527192024
-23559900 14 18201723895593685718
-23598291 2 17676756592253764722
-2748010 2 18194406589723391031
-283562 15 18411697725370654827
-458136 41 17980487763333481345
-559249 180 18336262337233811570
-573450 72 18333722520975647794
-57527295 17 17131265732161300741
-59755656 215 18273215283797849287
-59755656 520 17701840807733304001
-602551 16 18340766031144364082
-6049 1 17916863646354645360
-77492 1 17676479566826145378
-7808743 9 18336830801308263780
-81228 2 18338514265732407513
-9709674 26 18272660051716166142
-9862522 239 17895748470636693437
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.88
-9.29
-3.01
-1.26
-8.71
-0.81
--0.16
--3.02
-1.57
--5.68
-0.22
-0.97
--0.56
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-938.592
-
-> <PUBCHEM_SHAPE_VOLUME>
-220.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242468.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242468.sdf
deleted file mode 100644
index 5832b84109341325869f8c73da43d6d4792c118d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242468.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-24905323
-  -OEChem-10052115143D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-    5.5029   -0.8528   -0.4052 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2167   -0.9333    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0558   -0.5510   -0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8337   -1.1072   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0836    1.6241    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4553   -3.2064    0.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4151    3.3959    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9314    2.9719    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2276   -1.3916   -0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0280    0.8032   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6909    1.1593   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0068   -0.0606   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2424   -2.3936    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3257   -2.0834   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4186   -0.2659   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3973    2.5108    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1366   -0.5034    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0801   -0.2274   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6770    2.9046    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5160   -0.7025    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -0.4264   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1775   -0.6640   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1018   -0.7352   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1699   -1.8549    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3771   -3.0645    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5218   -2.8148   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2809   -2.6057   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2515   -1.3513   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2713   -2.6017    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4565   -3.8068    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6235   -0.5333    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5351   -0.0428   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4675    3.6402    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9750   -0.3959   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7101    2.3363    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1004    3.9629    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6020   -0.9255    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905323
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-22
-19
-20
-7
-15
-8
-3
-17
-18
-23
-5
-13
-21
-6
-12
-16
-9
-4
-10
-24
-1
-11
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-10 0.11
-12 0.23
-13 0.27
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.53
-20 0.08
-21 -0.15
-22 0.19
-29 0.36
-3 0.31
-30 0.36
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.45
-4 -0.71
-5 -0.57
-6 -0.99
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 8 cation
-1 8 donor
-3 3 5 10 cation
-3 5 7 19 cation
-5 3 4 10 11 12 rings
-6 15 17 18 20 21 22 rings
-6 5 7 10 11 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1563
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18126543680054002170
-10411042 1 18339366395702441151
-10989021 7 18269558406638822093
-1100329 8 18410578371015278225
-11578080 2 17130973430268473705
-12236239 1 17822581491030696260
-12363563 72 18339361988892045663
-12553582 1 18268996547470548391
-12707595 3 18264486372348363815
-12788726 201 18189351189150108802
-12824470 246 17894627080086607067
-13052359 8 18263641771624934709
-13083527 12 17912903256926490469
-13103583 49 17901706875009602747
-13140716 1 18340773723415233473
-13538477 17 18261394382389104676
-13583140 156 17702363088889572082
-14178342 30 18264202526591799826
-14787075 74 17899700347586853084
-14790565 3 18053117124566596505
-15042514 8 18338245868825669825
-15099037 37 18343299262605233486
-15842332 3 17822582599116362902
-16752209 62 18410003330217124687
-16945 1 18340208466874469893
-17357779 13 17916563428393732693
-17492 89 18409175394115036478
-1813 80 18129111180710863463
-18222031 100 18200589336363322599
-18927931 339 18343587317630448406
-20097449 115 18339646766766626419
-20905425 154 18198349639762417156
-21041028 32 18267876149901374321
-21065201 7 18270118998961406438
-21304303 282 17758924101299161493
-21452121 199 18195802088458043829
-23184049 29 18411134779179366253
-2334 1 18268429225540820477
-23366157 5 18043532921929587916
-23402539 116 18408604734710604062
-23419403 2 17903596938996157404
-23557571 272 18201441324777887268
-23559900 14 18057044597881164270
-23598288 3 18410864265270100583
-2748010 2 18269826666149226421
-3091708 16 8845330806990037881
-312423 11 18262530281032449724
-314173 85 18343021137845769611
-474 4 17459210589417088772
-5104073 3 18342173350383136850
-6049 1 17632578228071653280
-7097593 13 17755287982086666018
-7471813 234 18338508763583974012
-7615 1 17894634729829303052
-77492 1 17822298925090009980
-7970288 3 18339084920357387903
-81228 2 18341616967144702873
-84936 182 10883327316057822607
-8863177 126 17536608657444727931
-9709674 26 18057328275627621134
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-409.72
-8.47
-3.48
-1.27
-6.03
-2.28
--0.03
--6.39
-0.71
--5.12
-0.6
-0.8
--0.76
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-898.642
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242469.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242469.sdf
deleted file mode 100644
index 858b54757a52d45f194d89af45fc97eaa644455e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242469.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-24905328
-  -OEChem-10052115143D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    5.5098    0.8776   -0.2837 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9762    1.3640    1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0071    0.1057   -0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8103    0.7141   -0.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9513   -2.0328   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2250   -3.6141    0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0963   -3.0589    0.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3170    4.4573   -0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2047    0.8315   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5854   -1.4364   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9301   -1.1829   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0513   -0.2301   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9809    1.3746    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4633    0.0568   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2438   -2.7053    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1664    2.2667    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0436    0.5775    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2498   -0.1862   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4997   -3.2268    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4103    0.8549    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6164    0.0911   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1967    0.6117   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6918    3.4898    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8433    0.1509   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9205    1.6449   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8546    1.9268   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3683    0.5296    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8021    2.5473    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3201    1.7137    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4328    0.7681    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8129   -0.5923   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2601   -3.9784    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2289   -0.0979   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8485   -2.4031    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3007   -3.9920    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2876    1.4687    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 23  3  0  0  0  0
-  9 13  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905328
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-67
-56
-28
-46
-37
-70
-29
-47
-36
-75
-50
-73
-14
-69
-51
-31
-55
-48
-76
-27
-59
-54
-74
-72
-13
-63
-44
-43
-39
-64
-49
-24
-71
-41
-20
-62
-38
-57
-33
-68
-23
-19
-45
-60
-25
-22
-58
-26
-52
-40
-18
-11
-34
-42
-53
-8
-30
-17
-9
-65
-32
-35
-61
-66
-6
-15
-2
-16
-5
-4
-21
-12
-7
-10
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.19
-11 0.11
-12 0.23
-14 0.05
-15 0.41
-16 0.2
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.53
-20 0.08
-21 -0.15
-22 0.19
-23 0.36
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.56
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-1 8 acceptor
-3 3 5 11 cation
-3 5 6 19 cation
-5 3 4 10 11 12 rings
-6 14 17 18 20 21 22 rings
-6 5 6 10 11 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067000000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1002
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18339079294840948827
-10319926 262 18341316886976191664
-1100329 8 18265622164102569413
-11582403 64 17127847441047802010
-11646440 116 18195257839562928131
-11725454 13 17200758273241137858
-12173636 292 18410575046361879501
-12236239 1 16951396792957411766
-12293681 160 18266154263337663023
-12788726 201 17972900320772759231
-13140716 1 18264776643607604373
-13464514 151 18129105515606444606
-13878862 14 17253140931704240941
-13965767 371 17898562086284578348
-14178342 30 18408321094706391974
-14790565 3 17832716664519059198
-16752209 62 18116142457909038967
-19049666 15 18272941530913867278
-19591789 44 18049168773804022319
-20510252 161 18267304411949149139
-20600515 1 17828737849475892285
-20739085 24 17681004988945282132
-21033648 29 17703502316111290752
-21524375 3 18127695933289120773
-23557571 272 18340773766042685372
-23559900 14 18412267238382043518
-23845131 108 18193570965386977489
-283562 15 18264205979798467691
-3091708 16 9126537472666805123
-350125 39 18048037368086755293
-469060 322 18265071252868613681
-5252454 2 17910683064057588329
-77492 1 16951116413155105134
-7808743 9 18409740560145040372
-81228 2 18190468344709050567
-84936 182 17981603767213687225
-9981440 41 18263082107332220385
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-430.3
-7.98
-4.41
-1.21
-6.87
-0.26
--0.04
--5.66
--0.23
--5.55
--1.38
-0.89
--0.31
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.473
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242470.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242470.sdf
deleted file mode 100644
index f5415e0038033999daea7eac4a4f932d8bc479d3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242470.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-24905329
-  -OEChem-10052115143D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.6774    2.5497    0.2207 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0491    2.5405   -1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2224   -0.5247    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2736    0.4259    0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4591   -2.8493    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6680   -3.8130   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7013   -2.5633   -0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0374    2.1046   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6434   -0.1948    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3496    0.6072   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7516   -1.7242    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6034   -1.5459    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8359   -0.2022    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8033    0.8993    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0880    0.5103    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3194   -2.6444   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5228    1.6655   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4671    1.1891   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9206    0.5213    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6617   -3.8424   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6787    1.8790   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1323    1.2112    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5113    1.8901    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9275    1.9105   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5739    0.3652    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1418   -1.1504    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8147    1.5487   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3154    0.0463   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8334    1.4771    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3271   -0.0450    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4772    1.0962   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0175    2.6213   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8201    1.1818   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6400   -0.0034    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1518   -4.7929   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7811    1.2196    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2132   -1.7064   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1834   -3.3858   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3566    2.4269   -2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 24  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905329
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-29
-19
-39
-52
-49
-51
-40
-22
-55
-47
-27
-4
-46
-10
-23
-25
-15
-37
-3
-45
-17
-34
-16
-38
-2
-42
-36
-35
-33
-50
-56
-48
-58
-54
-41
-32
-6
-53
-18
-14
-57
-21
-12
-44
-5
-43
-28
-8
-20
-13
-9
-11
-7
-31
-30
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.19
-11 0.11
-13 0.23
-15 0.05
-16 0.41
-17 0.2
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.47
-21 0.08
-22 -0.15
-23 0.19
-24 0.36
-3 0.31
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.56
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-1 8 acceptor
-3 3 5 11 cation
-3 5 6 20 cation
-5 3 4 11 12 13 rings
-6 15 18 19 21 22 23 rings
-6 5 6 11 12 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C067100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.2274
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17547852949732884871
-105312 117 18338797934830835932
-12236239 1 17682388497518218138
-12293681 160 17846499244599856121
-12403259 118 17896320392512934745
-12730499 353 18411986819782528187
-12788726 201 17903065982423260354
-13140716 1 18341626901162102506
-13540713 4 18337690671167808195
-14294032 229 18268157633547634475
-14461889 52 18260834800555058027
-15439362 3 18412262805421990150
-15475509 35 11383827147999599717
-16752209 62 17982447397907399674
-167882 2 18411702045585709914
-17980427 23 17603870057075265383
-18222031 100 11097854120653402337
-19427546 62 18409448047392204403
-20157964 124 18338795612034406225
-20554085 129 17845917603048755634
-20612939 158 18271527473345680779
-20715895 44 18410573994000381336
-22149856 69 18266198175552867601
-22182313 1 18268170784120628179
-23559900 14 18340770317079114203
-335352 9 18341333293530131582
-4073 2 18408605830691986691
-46194498 28 18193838137964096495
-495365 180 18341327795333500819
-53917941 68 18200868612126438191
-57527295 17 16414101611266307856
-59682541 52 17131841923441166293
-6025842 7 18270677555157833839
-6327066 14 18337389443293345357
-7970288 3 9079124362229754377
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.88
-13.53
-4.24
-1.16
-26.87
-4.45
--0.06
--18.89
--1.52
--1.69
--1.47
--1.12
--0.53
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-975.131
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242471.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242471.sdf
deleted file mode 100644
index 1829c55e289427e824d7831eb1746e36dc6be3c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242471.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-24905292
-  -OEChem-10052115163D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -4.1530   -0.4168   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9259   -0.3126    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0362   -2.0328    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3834   -1.9647    0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8415   -0.0196    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5353    2.1016   -0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1327    2.1808   -0.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4115   -0.8227   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0233   -0.7175   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4294    0.0869   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7951   -0.5641    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6360   -0.6546    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6392   -0.7697   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1828   -0.4624    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7987   -0.5146   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3307    1.4637   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0269   -0.6683   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6643    0.6683   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6746    1.3369   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0224    1.0613   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1798    1.0212    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3231   -0.5226    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0519   -0.8903   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6061   -2.9479    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4931   -0.7189   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9930    1.5349   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7576    0.3499   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5988    1.9085   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2316    1.7307   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1829    3.1877   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7121    0.2116   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9473    1.3658    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4493    1.8864   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8326    0.9764    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6820    1.5988    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2440    1.5121    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 16  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 22  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 17  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905292
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-26
-22
-23
-16
-25
-19
-11
-15
-9
-18
-14
-12
-21
-10
-13
-17
-20
-3
-4
-2
-5
-6
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 -0.15
-12 0.54
-13 -0.15
-14 0.08
-15 0.08
-16 0.41
-17 -0.15
-18 0.28
-19 0.47
-2 -0.36
-21 0.28
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-28 0.15
-29 0.4
-3 0.3
-30 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.2
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 7 donor
-3 4 5 12 cation
-3 5 6 19 cation
-3 6 7 16 cation
-5 3 4 8 10 12 rings
-6 5 6 10 12 16 19 rings
-6 9 11 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-017C064C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.9791
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18409164429078652358
-11640471 11 17917441950884428944
-12236239 1 17917708015529290966
-12507557 5 18411419548538177465
-12633257 1 16153698873105997836
-12670546 56 17703790314768686488
-13533116 47 17168694211999073859
-13583140 156 18335989756896779843
-15375358 24 17822006523247129734
-16752209 62 16559031575838679879
-1813 80 17913500043461159734
-19049666 15 17459457875847162286
-192875 21 17703785908132325201
-200 152 18201433697010902015
-20157964 124 18410851028413022207
-20600515 1 15791733001059516575
-20645476 183 17988071313778322351
-20645477 70 18336822001036182694
-20871999 31 15698006240603982227
-21033648 29 17822010943090510305
-21618674 57 17385715868396888849
-22289505 5 18336536136486539396
-23402655 69 18341325660560428206
-23557571 272 17240775020382598803
-23559900 14 16515687702406921162
-25147074 1 16486142674001636759
-2838139 119 18337095788533240845
-29717793 49 17418377969702061940
-3268164 11 15626223498893312833
-4409770 3 15535907079441116375
-474 4 18340487889072753176
-495365 180 18260817198703224002
-5104073 3 18114455742720822619
-602551 16 15574721330159756264
-633830 44 17986695729999976738
-77492 1 17917993892974132342
-8272917 22 18340203003380774606
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-395.53
-10.61
-1.8
-1.5
-4.22
-0.41
--0.74
-3.54
-1.48
--1.7
-0.08
-2.3
-0.23
--0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-863.562
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242472.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242472.sdf
deleted file mode 100644
index f25b941165342227a6f7f92020035dcd61704ed2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242472.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-24905282
-  -OEChem-10052115163D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-    4.7109   -0.1456    0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4304   -0.2577   -2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7586    1.1275   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4451    1.4197   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2309   -0.7922    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9828   -2.8752    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5995   -2.9453    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7221    2.1945   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0231   -0.2060    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7937   -0.8322    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8629    0.2222    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5735    0.1281    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1701    3.3501   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2027    2.6923    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7981   -2.2181    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3209   -0.0204   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2162    0.1845    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7112   -0.1122   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3539   -0.0560    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6064    0.0923    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1095   -2.1320    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3431    0.5367    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6972   -0.3064   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7355    0.9513    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5816    1.7772   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3438    3.8654   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9538    4.0924   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8084    2.9966   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3749    3.1084    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6414    1.8753    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9641    3.4707    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7689   -0.0590   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6470    0.2928    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0625    0.1108    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0400   -2.6895    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2978   -2.4833    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6479   -3.9518    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8017    1.4490    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4050   -0.1348    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4266   -0.4243   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1637    0.6314   -3.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0361   -1.1790   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3251    0.0766    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6917    1.6127    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2549    1.4697    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905282
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-3
-11
-9
-13
-14
-5
-7
-4
-10
-6
-12
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 0.08
-2 -0.36
-20 -0.15
-21 0.47
-22 0.28
-23 0.28
-3 0.31
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 21 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 5 6 9 10 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C064200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.3937
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18340749487267775426
-10411042 1 17976535341286646795
-11049842 53 18117579348287866350
-11315181 36 18113611326939761576
-11582403 64 16765572571505145689
-11796584 16 18269568130893829838
-12107183 9 17901086535401991394
-12173636 292 18263924333186199669
-12236239 1 17458620146544198050
-12403259 415 17988935448323528390
-12422481 6 17607221196612994706
-12616971 3 17022911133387293996
-12788726 201 17970084407491586691
-13140716 1 18193561301589326451
-13583140 156 18129929157543259082
-13965767 371 17607237667248169316
-14178342 30 18334575737218758598
-15375358 24 17846495911742000864
-15842332 3 17531543069286795558
-16752209 62 18335421279352077419
-17349148 13 16805315630851408760
-17980427 23 17822293518005856988
-18915476 22 16845578591071731262
-200 152 16298655161965306922
-20600515 1 18411704257589092508
-20645477 70 16702024119603200204
-20693207 138 17702130047704885438
-21033648 29 17560784555584833464
-21033650 10 18189921763255679028
-21065201 7 18411707564824108406
-21133410 90 17969479641995457861
-22182313 1 17775014487540386534
-23402539 116 18338223972745103095
-23557571 272 18272092716548270816
-23559900 14 18339631360603053992
-23598291 2 17458634401508875342
-25147074 1 17603875537147820220
-283562 15 18411692197974507379
-469060 322 18263381286411668409
-5104073 3 18337669715937365018
-6327066 14 17971457525821995525
-633830 44 17630044841586435577
-7615 1 17603590763282635956
-77492 1 17530686523732107023
-81228 2 18337955701141042481
-9849439 229 17905886981631818385
-9862522 239 17751071415118457829
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-11.26
-2.87
-1.77
-12.58
-0.14
--1.64
-3.96
-2.98
--5.99
-0.16
-2.65
-0.17
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-986.619
-
-> <PUBCHEM_SHAPE_VOLUME>
-252
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242475.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242475.sdf
deleted file mode 100644
index acb66efb561bf0c39512947af38b68d276e588ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242475.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-24905224
-  -OEChem-10052115143D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-   -2.1959    0.1839    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0204    0.8244   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0648   -2.0670    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2824   -3.7311    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0197   -3.1469   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2751    1.0025   -0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6422    1.1287    0.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4773    0.9840    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7607    1.8484   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5024    1.9548    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7816    3.2911   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2545    3.1747    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0734   -1.1723    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7196   -1.4391   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1254   -0.1693   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2726    0.1320   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3332   -2.7745    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0502    0.3432    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8362    0.2094   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5709   -3.3237    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4150    0.6356    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9507    0.7067   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1932    0.4996   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5078    0.9049    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2756    0.2397    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0343    1.7067   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7487    1.5875   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9944    1.5102    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4921    2.2466    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4351    3.9261   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7698    3.7125   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0353    4.0722    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3358    2.9965    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6164    0.2835    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2238    0.0431   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3048   -4.1149    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6329    0.5598   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7490   -2.4567   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2572   -4.1292   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5229    0.9469    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9817    1.1313   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905224
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-16
-8
-15
-7
-12
-10
-3
-11
-9
-5
-13
-6
-14
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-22 -0.15
-23 -0.15
-24 0.14
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.27
-5 -0.9
-6 0.3
-7 -0.71
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-3 1 3 13 cation
-3 3 4 20 cation
-5 1 2 13 14 15 rings
-5 6 7 21 22 24 rings
-5 8 9 10 11 12 rings
-6 16 18 19 21 22 23 rings
-6 3 4 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C060800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.1766
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.268
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270101527424616352
-10411042 1 17762055845249124699
-105312 117 18409729530236098421
-11049842 53 18190203242522342942
-11582403 64 17487022666630634628
-11725454 13 17774424032463647940
-12107183 9 18190448382281035290
-12173636 292 18410293605760776951
-12236239 1 17532082972662152798
-12390115 104 18342187643565065273
-12422481 6 17678725749038950264
-12500047 106 18411979178624147742
-12623949 98 12902136153224970616
-12788726 201 17973740351903919958
-12930653 34 18411701001766199718
-13140716 1 18192435165153561131
-13583140 156 17988637554035036930
-13878862 14 17397824575992361125
-13965767 371 18042401327048656252
-14178000 22 18409444761198494853
-14178342 30 18335423495138535846
-14508225 48 17909536595910444471
-15042514 8 18120098535638473355
-15230672 131 18335988555008089718
-15842332 3 17604723312125900548
-16752209 62 18337102496528163059
-16988056 13 16677235380742158749
-1741750 31 18411420587851626257
-17913733 40 18197236758412560993
-17980427 26 18053370003597212231
-19784866 34 18269837502357131937
-20510252 161 18270687596385138211
-20554085 129 18127665198434839089
-21033648 29 18339647737134706880
-21033650 10 18189921845002287668
-21065201 7 18340777034935037470
-21279426 13 18200605696563516854
-212916 134 18411972542710115832
-21304303 282 18196062561387621127
-23557571 272 18200604699598230524
-23559900 14 18272101470250380454
-283562 15 18339075003841637291
-3091708 16 9125131205990406779
-469060 322 18336846268239358217
-474 4 18123744250007633993
-495365 180 18048315540360397637
-5265222 85 18196948875887970054
-633830 44 17843406185310531197
-7808743 9 18336555992373965380
-84936 182 17983292621521977393
-9849439 229 18194965145683409569
-9862522 239 17894902984801997709
-9981440 41 18335984156348986737
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-9.93
-4.04
-1.24
-7.65
-3.26
-0.15
--9.53
--1.44
--5.73
--0.36
-0.81
--0.66
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.912
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242476.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242476.sdf
deleted file mode 100644
index 6489f53d9f0a810c53ec271ef962a0feed4a2dbf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242476.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24905239
-  -OEChem-10052115163D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -2.6617   -1.0351   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3703   -1.4025    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0107    0.9713   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8898   -0.2361   -1.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6377    2.9867   -0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1191   -0.2168   -1.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2574    2.9214    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8236   -0.1685    1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6882   -2.0491   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7159   -0.2362    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5787    0.8727    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8430    0.3155   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7179   -0.2236    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7121   -2.8922    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5392   -2.9380   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4847   -0.2397   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8728   -0.2265   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4973    2.2612    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4986   -0.1986    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3205   -0.1957    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7148   -0.1827    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8772   -0.1939    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8069    2.3064   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6532   -1.5336   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8270   -2.2561    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5488   -3.5984    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7883   -3.4685    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5304   -2.3348   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3725   -3.6453   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6088   -3.5162   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0316   -0.2610   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7139   -0.1829    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1680   -0.1607    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8125   -0.2556   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7001    2.9176   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2432    3.9324    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6088    2.4078    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5993   -0.1513    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8153   -0.1649    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 23  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 22  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 18  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905239
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.23
-12 0.11
-13 0.05
-16 -0.15
-17 -0.15
-18 0.41
-2 -0.71
-20 -0.15
-21 -0.15
-22 0.37
-23 0.47
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.4
-37 0.4
-38 0.4
-39 0.4
-4 0.3
-5 -0.62
-6 -0.71
-7 -0.9
-8 -0.88
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 4 donor
-1 7 cation
-1 7 donor
-1 8 donor
-3 1 3 12 cation
-3 3 5 23 cation
-3 6 8 22 cation
-3 9 14 15 hydrophobe
-5 1 2 10 11 12 rings
-5 4 6 17 19 22 rings
-6 13 16 17 19 20 21 rings
-6 3 5 11 12 18 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-33
-
-> <PUBCHEM_CONFORMER_ID>
-017C061700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.4962
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.342
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269534110626079514
-10369192 42 16984323958122435128
-10411042 1 18194118745310550603
-10498660 4 18267019453770428668
-11315181 36 17894910763398992970
-11370993 144 16988297403543734507
-11796584 16 18199752445428501910
-12107183 9 17612862709049110042
-12173636 292 18050283670295381269
-12236239 1 17675925369789362776
-12390115 104 17984993592112727881
-12553582 1 18264486364011799395
-12616971 3 17095525067756024134
-12714826 92 18272938245147763443
-12788726 201 18042700557367674786
-13140716 1 18338802333684682993
-13583140 156 17989194929026183414
-13760787 5 16153430541441148310
-14386348 63 17704071781012953062
-14790565 3 18051700936626273793
-15099037 37 18341895216173745519
-15842332 3 17749658589567679418
-16087824 20 18410851029294263037
-16752209 62 18335691776123633675
-17349148 13 17167860868369226506
-17357779 13 17986652939767957575
-1813 80 18198913706554696935
-18222031 100 18127124393449080303
-18927931 339 18412266150774473406
-19141452 34 17774728679327471559
-200 152 17168140169633789450
-20511986 3 17604137147600431060
-20691752 17 17385717041218970148
-21033648 29 17417798535442606178
-21033650 10 18191894261488367876
-21065201 7 18412544276235576242
-21728266 224 18335408072153660154
-21792961 116 17703518706080850134
-2297311 6 18340218456614790758
-23175994 123 17060622191702307200
-23402539 116 18333729126482491502
-23557571 272 18343865510935308376
-23559900 14 18200035019800191742
-314173 85 18270122439014069155
-474 4 16950862353075957772
-5104073 3 18411701019388902024
-573450 72 18260541200252751962
-6049 1 17846493768199866784
-7471813 234 18191581054596942540
-7495541 125 18059854017472270736
-77492 1 17676204645821848288
-7970288 3 18193276523177181739
-9709674 26 18200317602224545062
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-433.48
-10.33
-2.92
-1.25
-10.32
-0.71
-0.02
--2.98
--0.53
--6.06
--0.1
-1.04
--0.55
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.545
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242477.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242477.sdf
deleted file mode 100644
index d7022c3b3af5eee77d1e2766ee9fa2cc10971b05..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242477.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-24905203
-  -OEChem-10052115163D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -2.4039   -1.0262    0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1195   -1.4014   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7336    0.9882    0.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2116   -0.2838    1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3499    2.9948    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0220    2.9151   -0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4202   -0.2694    0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4346   -2.0337    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3101    0.8748   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4583   -0.2393   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5745    0.3253    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9709   -0.2355   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2461   -2.9312    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5114   -2.8685   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2187    2.2625   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7801   -0.2650    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1617   -0.2607    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5270   -0.2033   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7416   -0.2290   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9156   -0.1995   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5204    2.3217    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1304   -0.2362   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3926   -1.5124    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1996   -2.3336    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3213   -3.5152    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0809   -3.6334    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5967   -3.4501   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6545   -2.2261   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3516   -3.5693   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3635   -0.2899    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8876   -0.1800   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3367   -0.1741   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4061    2.9383    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1712   -0.3094    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9425   -0.2184   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8816    2.3962   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0436    3.9258   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905203
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-10 0.23
-11 0.11
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 -0.15
-2 -0.71
-20 -0.15
-21 0.47
-22 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.4
-37 0.4
-4 0.3
-5 -0.62
-6 -0.9
-7 -0.71
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 1 3 11 cation
-3 3 5 21 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-5 4 7 17 19 22 rings
-6 12 16 17 18 19 20 rings
-6 3 5 9 11 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1425
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.266
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270665490932478978
-10411042 1 18194964269652090031
-1100329 8 18409172125686979313
-11265709 11 18339358699300381799
-11315181 36 17967812782451474882
-11370993 144 17059795324582792915
-11545043 162 18273218578190797726
-12035758 1 18270415936078573257
-12107183 9 17685766931446130098
-12173636 292 18051133592810045373
-12236239 1 17676492722279415284
-12363563 72 18266463302871439335
-12403259 415 17632859737740463582
-12553582 1 18195260025110385919
-12616971 3 17167585969029565854
-12788726 201 18043835261867725178
-13083527 12 17841703308007457183
-13140716 1 18339369681547465321
-13583140 156 17917419905244982110
-13965767 371 17105947110621919996
-14081887 123 18342736286734224360
-14178342 30 18335143046706585678
-14420673 8 17977664213458746146
-14739800 52 18264768939054142412
-14844126 61 18408880763278887227
-15042514 8 18336555953934881379
-15099037 37 18343301491503420990
-16945 1 18338806628456747877
-17349148 13 17603305972913192298
-17357779 13 17987782129593355735
-1813 80 18127704931203778087
-18186145 218 12107783016849342694
-18927931 339 18413394245536217934
-200 152 17168137966331416934
-20905425 154 18125171681872164197
-21033648 29 17489293180007134722
-21065201 7 18341056224957602110
-21304303 282 17974820940491138637
-21728266 224 18335409175817856330
-23184049 29 18337957921180523189
-23366157 5 17826802726296721597
-23402539 116 18411974776019211390
-23419403 2 17903042828201320005
-23557571 272 18272660025703294716
-23559900 14 18199760137587724742
-2748010 2 18268707402172383005
-312423 11 18114475560026850228
-3178227 256 18263377932412040241
-474 4 17096951246270780844
-5104073 3 18411416228913554320
-573450 72 18261106353455830762
-7097593 13 17970338210015004442
-7471813 234 18193268813482850230
-7615 1 17749400290297703940
-77492 1 17676497128936869244
-7970288 3 18192997247165730467
-81228 2 18339935852678599779
-9709674 26 18200599077275102246
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.88
-9.37
-3.01
-1.23
-9.04
-0.81
--0.15
--3.03
-1.42
--5.7
-0.19
-0.89
--0.56
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-938.631
-
-> <PUBCHEM_SHAPE_VOLUME>
-219
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242566.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242566.sdf
deleted file mode 100644
index a39055e68ba09fd1a069b25e53d76c1d02a5b28f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242566.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-24905325
-  -OEChem-10052115163D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -5.5424    0.7601    0.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1777    0.9528   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0233    0.6012    0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7881    1.1311    0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1017   -1.5432    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4743   -3.3381   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8821   -2.9605   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2231    1.4090    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9737    1.5756   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9289    2.9221    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1897    3.0519   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0270   -0.7467    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6980   -1.1266    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0145    0.0740    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4444    0.2516    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4358   -2.4768   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7248   -2.8250   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1274    0.5192   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1457    0.1557    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5115    0.6906   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5298    0.3272    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2128    0.5947    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8587    1.1170    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3626    1.4534   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8865    0.9836   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9726    3.4522    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0267    3.2408   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1096    3.2269    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1303    3.7761   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5325   -3.5417   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5831    0.5943   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6283   -0.0528    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6757   -2.3432   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0282   -3.9497   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0762    0.2527    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5382    0.9845   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905325
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-6
-7
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 -0.15
-22 0.19
-3 0.48
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 12 cation
-3 5 6 17 cation
-4 8 9 10 11 rings
-5 3 4 12 13 14 rings
-6 15 18 19 20 21 22 rings
-6 5 6 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.695
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18337964505255040308
-10411042 1 17834962966764874306
-1100329 8 18411420605617597266
-11582403 64 17099698865255406053
-11725454 13 17315320774837502765
-11796584 16 13758086177034582588
-12173636 292 17979633764757683868
-12236239 1 17417243235163672139
-12390115 104 18052275169426535400
-12403259 415 17894915084083455701
-12553582 1 17980770337352691458
-12730499 353 18337682991712677969
-12788726 201 17477471471408853918
-12895836 83 17753919386758585116
-13009979 54 17344072862017229466
-13134695 92 18047468929028440758
-13140716 1 18411134779701599618
-13583140 156 17458612402781428298
-13911987 19 18265338485048728093
-15342168 16 18337396036315902149
-15502722 9 18410857633408013332
-15842332 3 17703230607594656025
-16945 1 18340208471164149474
-17134986 127 18337392759667104140
-17138139 8 17484487347736987391
-1813 80 17628087689356038550
-18186145 218 18343026618213385908
-18785283 64 18334860506815050490
-19784866 34 18270679891214283344
-204376 136 18338238279106969321
-20510252 161 17623011604989462802
-20645477 70 18336546023522191115
-21065201 7 16371015053234455059
-21639500 275 18412260610223969539
-21756936 100 17344657991155211960
-2255824 54 18270965639641060366
-22907989 373 17546444939372565564
-23419403 2 17683852861864166210
-23557571 272 17240492373027613261
-23559900 14 18336543802871313362
-23566358 2 18128828606217360846
-23598291 2 17846217696513807053
-238 59 18192126249298051975
-2748010 2 18267035010410681882
-283562 15 17691682703072032698
-3060560 45 18410859876061703484
-312423 11 17988090967585344833
-335352 9 18411705400803870804
-350125 39 18267311022178423146
-3729539 64 18193869001752333022
-458136 41 18411428323071856698
-469060 322 17901392517467841307
-474 4 18341896298537074720
-495365 180 18410564076704402841
-6025842 7 18412544293183155055
-621550 34 18259706683912469925
-633830 44 18059311914520425260
-7364860 26 18411422765690104754
-7471813 234 17986660477003181504
-7615 1 17702942522510491073
-77492 1 17489301937281978979
-81228 2 17329146287664343960
-8272917 22 18341900645218051277
-84936 182 18202559583827589200
-9999458 23 18334580109827970374
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-414.7
-8.71
-3.49
-1.14
-5.66
-2.25
--0.15
--6.67
--1
--4.77
--0.42
-1.27
--0.41
-0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-926.902
-
-> <PUBCHEM_SHAPE_VOLUME>
-221.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242567.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242567.sdf
deleted file mode 100644
index 2a976ac941c0362215fc023829872cca3825cda9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242567.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24905314
-  -OEChem-10052115163D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-    5.5406    0.7509    0.3233 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1758    0.9489   -2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1271    3.0409   -0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0260    0.6018    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7905    1.1311    0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1058   -1.5410    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4797   -3.3355   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8770   -2.9597   -0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2252    1.4096    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9419    2.9157    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9614    1.6107   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0307   -0.7453    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7019   -1.1254    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0114    0.0743    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4415    0.2509    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4407   -2.4751   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1252    0.5194   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1422    0.1515    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7298   -2.8223   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5097    0.6888   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5267    0.3205    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2105    0.5893    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8644    1.1210    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0233    3.4644    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0249    3.2410   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3650    1.4642   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9001    1.0590   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9889    3.2242    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5814    0.5964   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6243   -0.0582    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5379   -3.5384   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6709   -2.3428   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0224   -3.9484   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0726    0.2428    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5360    0.9827   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905314
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-8
-10
-3
-4
-9
-7
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-10 0.21
-11 0.21
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.47
-2 -0.53
-20 0.08
-21 -0.15
-22 0.19
-28 0.36
-29 0.15
-3 -0.78
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.45
-4 0.48
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 12 cation
-3 6 7 19 cation
-4 3 9 10 11 rings
-5 4 5 12 13 14 rings
-6 15 17 18 20 21 22 rings
-6 6 7 12 13 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.5612
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18199444706884415528
-10411042 1 17834671978398699259
-10498660 4 18412546500501426744
-105312 117 18336825299423139373
-11582403 64 16482417588350697858
-11725454 13 16914212310095550992
-11796584 16 18343025455047551062
-12107183 9 18191012410265973154
-12173636 292 18411133628186043021
-12236239 1 17822567317612174298
-12500047 106 18341608218195951352
-12553582 1 18122345954347964387
-12788726 201 18116718615034471979
-13140716 1 18051415368682126827
-13583140 156 17846490465934446658
-14508225 48 17982717873620214375
-15042514 8 18193843862876751859
-15842332 3 17895184541541069418
-16752209 62 18339071700399655603
-167882 2 18121779422228001955
-16945 1 18340484590300817771
-16988056 13 16605463646700275285
-1741750 31 18411700946163369753
-17818456 19 18265039237934391232
-18186145 218 17917720088624285912
-20510252 161 18200314449734023273
-20739085 24 14745518704971129001
-21065201 7 18343022233389237490
-21285901 2 17915199011699740879
-21524375 3 18188206499040687129
-22149856 69 18049743836900874505
-22182313 1 18268166296254025455
-2255824 54 17763462812489696515
-22907989 373 18264765635505997301
-23366157 5 17900260801995964291
-23526113 38 17418372480686443400
-23557571 272 18201158875192136896
-23559900 14 18131077009381269044
-23598291 2 17894912979396285644
-2748010 2 18267880393234565371
-3091708 16 9414204933377814979
-312425 83 17903115332134958108
-458136 41 18053113830647427081
-469060 322 18338534009998072913
-474 4 18120652423315881817
-559249 180 18408882911337339866
-57527295 17 16844178843939429620
-6049 1 17702671097715003024
-6327066 14 18261948549124577645
-7364860 26 17765989502857753579
-7615 1 17822561819917060616
-77492 1 17822285842593246146
-7808743 9 18409732880643197296
-81228 2 18126005107733526747
-84936 182 17769085753303296849
-9862522 239 17823405020628812389
-9981440 41 18337388219738869369
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-409.72
-8.57
-3.42
-1.14
-6.1
-1.91
-0.15
--5.88
-0.98
--4.94
-0.4
-1.3
--0.38
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.299
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242568.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242568.sdf
deleted file mode 100644
index 8e6f42e5873b714df112bf155f726b73e4ee711e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242568.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-24905302
-  -OEChem-10052115163D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    5.4858    1.4134    0.4887 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3280    1.1285   -1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9521    0.1105   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8167    0.8272    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6806   -2.1950   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7948   -3.7413   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4704   -3.0073    0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2832    0.8262   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4429    1.7892   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5495    1.6745    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6365    3.1744   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3036    2.8933    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7451   -1.2364   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3749   -1.4144    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1402   -0.1070    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5231    0.2865    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0947   -2.7235    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1085   -3.4184   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2653    0.5202   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1195    0.4339    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6036    0.9015   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4578    0.8152    1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1999    1.0489    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0343    0.0309   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3417    1.5124   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5991    1.7672   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6180    1.9919    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1303    1.1211    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2384    3.8266   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6629    3.6535   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2353    3.7412    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3630    2.6517    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7931   -4.2568   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8030    0.4054   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5550    0.2549    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1566   -2.2702    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7690   -3.9733    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9227    0.9296    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7592    0.9797   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905302
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-15
-7
-16
-8
-6
-13
-9
-11
-14
-10
-1
-4
-5
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.19
-3 0.31
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.15
-39 0.45
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-3 5 6 18 cation
-5 3 4 13 14 15 rings
-5 8 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 5 6 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.1269
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340505378048116489
-10411042 1 17618218850631422027
-105312 117 18411421695869124212
-11582403 64 16482417622763177234
-11725454 13 16913931964742718440
-11796584 16 18342464729971435846
-11833330 49 18049436251725109691
-12107183 9 18263630793978332896
-12173636 292 18410288146577684421
-12236239 1 17532921913045550930
-12390115 104 18271258152936890657
-12422481 6 17825928361639322402
-12500047 106 18413101784312264400
-12788726 201 17974014138984142338
-13134695 92 17184179545139641479
-13140716 1 18265895748865953915
-13878862 14 17472127381358867301
-13965767 371 18114733824963960852
-14178342 30 18337378452851381986
-14508225 48 17765983275303264023
-14713325 29 18335987574810878555
-15042514 8 18120658191293923891
-15842332 3 17822845498406919816
-16752209 62 18265886037480634714
-16988056 13 16893688555337422861
-1741750 31 18411980247802128601
-18785283 64 17974576797227667827
-19784866 34 18270399374168253977
-20510252 161 18199185285694285595
-20739085 24 16831790445003911315
-21033650 10 18118143552788066300
-21065201 7 18270120240243611898
-21524375 3 18259980457727865361
-22149856 69 18120110399256192457
-2255824 54 17836644128828168671
-22907989 373 18192424393095566623
-23366157 5 17971752168994050243
-23557571 272 18129383877038243024
-23559900 14 18202008725061199772
-23598291 2 17749384931837447004
-2748010 2 18338244760735170143
-283562 15 18267014145401730619
-3091708 16 9484575872162532307
-350125 39 18339084783429318803
-3729539 64 17763491442515469390
-458136 41 18195537991203758489
-469060 322 18337122267137800841
-474 4 18124305013780536121
-495365 180 18050275973914147697
-5048184 11 18410012109087839257
-57527295 17 17418101970682053172
-59755656 520 17844553070284696417
-633830 44 17916024555942953037
-6443956 14 17404577779870567666
-77492 1 17604699118691185650
-7808743 9 18337113457638351180
-81228 2 18123469651089220779
-84936 182 17984694520295861153
-9862522 239 17968365763248063829
-9981440 41 18337386037869161225
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.28
-8.77
-4.11
-1.22
-4.16
-3.99
-0.08
--9.55
-0.17
--3.77
-0.23
-0.81
--0.76
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-965.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242569.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242569.sdf
deleted file mode 100644
index 3f1989cca6c6da32b08f26bc6c70d0d78a2e1571..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242569.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-24905297
-  -OEChem-10052115163D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-   -4.6901    0.9156    0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5977    0.2925   -2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8423    0.9306   -0.4653 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5919    1.4263   -0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0144   -1.1677   -0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4859   -2.9835    0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1304   -2.6658    0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8463    0.3606   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6103   -0.8117    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9105   -0.4041   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5806    0.5021    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9442    1.8081   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4149   -2.1551    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4135    0.3273   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1289    0.8147    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7947    0.4649   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3429    0.7777    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5100    0.9526    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7120    2.2271    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7018   -2.4459    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3345    0.0373    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0238    2.0215    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7585   -0.1975    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0772   -1.0275   -2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5787    1.2881   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5391    2.6956   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9946    0.0838   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4933    0.9556    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9220    1.2046    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1650    2.7423    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5371   -3.1367    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6863   -2.0732    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0327   -3.6490    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8110   -0.9253    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3336    0.4995    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5242    2.3554    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6172    1.5195   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3032    0.7501    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7753   -0.6437   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2865   -0.8604    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7498   -0.9913   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6325   -1.4099   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2434   -1.6967   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905297
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-9
-6
-19
-16
-18
-22
-27
-20
-26
-12
-23
-11
-10
-14
-13
-2
-21
-25
-3
-15
-5
-24
-17
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.36
-10 0.11
-11 0.05
-12 0.39
-13 0.41
-14 -0.15
-15 -0.15
-16 0.08
-17 0.08
-18 -0.15
-19 -0.29
-2 -0.36
-20 0.47
-21 0.28
-22 -0.3
-24 0.28
-27 0.15
-28 0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-36 0.15
-37 0.15
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 22 hydrophobe
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 10 cation
-3 5 6 20 cation
-5 3 4 8 9 10 rings
-6 11 14 15 16 17 18 rings
-6 5 6 9 10 13 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C065100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.3827
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 18125698137842314976
-12236239 1 17988928851064058809
-12403259 415 17967534545088814829
-12596602 18 18059868250941148985
-12616971 3 18201153265347260519
-12730499 353 18334868229055336128
-12788726 201 17346611733471648897
-13009979 54 17629202602831405426
-13140716 1 18335703862768084402
-13533116 47 18339933631594997563
-13631057 29 17983845955006771503
-13726171 33 16844734277626275609
-13911987 19 18116437127537142564
-14341114 328 18060422413090892651
-15375462 189 18202279169981528587
-15537594 2 18059858389506546933
-15961568 22 15647919139151267598
-17138139 8 17697003162255227678
-1813 80 17839756867879767934
-19377110 9 18272362092353818753
-200 152 18338800005421764913
-204376 136 18335140951231887588
-20645477 70 18114467773119364538
-21033648 29 17385721361665322429
-22079108 93 18340493364586564329
-22182313 1 17603867775719779943
-22224240 67 18337109081071659328
-23557571 272 16660652808606898407
-23559900 14 15937251084874424506
-283562 15 17689148333492185722
-33824 294 18334018272286519778
-42630746 31 18410579479010754272
-4340502 62 18410298042419788992
-4409770 3 16178725140823501241
-474 4 18340769338322351784
-5104073 3 18261680259844834337
-59755656 520 18341615970706846902
-7399639 24 18040149604591718917
-77492 1 18060135388589180588
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-12.79
-2.56
-1.43
-6.82
-1.72
--0.56
--4.44
-2
--4.48
-0.47
-2.28
-0
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-986.534
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242572.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242572.sdf
deleted file mode 100644
index 2de6353251209bbdbd868dd545e3cf18203e1cb0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242572.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24905206
-  -OEChem-10052115163D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-   -2.1920   -0.1849    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0174   -0.8251   -0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0603    2.0659    0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2797    3.7310    0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0202    3.1477   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4304   -0.8826    1.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6138   -1.1234    0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4722   -0.9856    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5279   -1.9821    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7287   -1.8223   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6548   -3.3636    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3854   -3.0975   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0697    1.1715    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7172    1.4387   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1233    0.1691   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2736   -0.1318   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3312    2.7746    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0586   -0.3405    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8228   -0.2115   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5669    3.3230    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4090   -0.6304    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9815   -0.7156   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1800   -0.5035   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3368   -1.0211   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2689   -0.2420    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4216   -1.7757    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6628   -1.9210    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7967   -2.0688   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3695   -1.2914   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1910   -4.0666    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6590   -3.7759    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2879   -3.9244   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4521   -2.9277   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6469   -0.2818    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2027   -0.0468   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3003    4.1140    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5960   -0.5627   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7488    2.4577   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2573    4.1302   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3862   -0.9052    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1334   -1.1730   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905206
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-15
-8
-9
-16
-13
-7
-5
-6
-3
-11
-10
-14
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.31
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-23 -0.15
-24 0.14
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.27
-41 0.15
-5 -0.9
-6 0.3
-7 -0.71
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-3 1 3 13 cation
-3 3 4 20 cation
-5 1 2 13 14 15 rings
-5 6 7 21 22 24 rings
-5 8 9 10 11 12 rings
-6 16 18 19 21 22 23 rings
-6 3 4 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.1563
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.268
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198042709305496530
-10411042 1 18339360889559603415
-1100329 8 18410295796563876041
-11056379 131 18339370669057529974
-11265709 11 18410293653179529163
-11370993 144 16844746221872549835
-11545043 162 18129944477881923538
-11578080 2 17677594492875984340
-12035758 1 18270981050716831553
-12236239 1 17604722049437358292
-12363563 72 18338803432711234599
-12553582 1 18338531836275440183
-12788726 201 18262816158398630966
-13052359 8 18263925441271976357
-13140716 1 18341056293598120073
-13583140 156 17845078594278514046
-13782708 43 17775011150963442382
-14178342 30 18264774268295731966
-14787075 74 18043251447574693688
-14844126 61 18408602531060260475
-15042514 8 18338524045246456633
-15099037 37 18343301452948883670
-15131766 46 15867211227363726781
-15250474 111 18116422649360773002
-15842332 3 17822876198701322148
-16992727 255 18044356263867233821
-17349148 13 17822014211634598882
-17539 30 18412536596897367813
-1813 80 18200323245996175071
-18222031 100 18200594829452329991
-18927931 339 18341335526190497670
-200 152 17676206879215748850
-20101258 96 18410303522581988873
-20832881 197 18188773985091788867
-21065201 7 18270684143653685094
-21304303 282 17902485126940624925
-21452121 199 18266459991314283205
-21728266 224 18334848390633453738
-23184049 29 18410296955809166525
-23366157 5 17900831749152110525
-23402539 116 18411414007919829798
-23419403 2 18046315755804936693
-23557571 272 18201443510916286412
-23559900 14 18337096977579239633
-314173 85 18343026618202927303
-3178227 256 18264223426783910041
-463206 1 18189051074221718267
-5104073 3 18342452622031042744
-58779409 54 18410286978837378653
-6669772 16 17402903717979155324
-6673363 416 18268446788496115964
-7471813 234 18335701701745010604
-7970288 3 18338516468624680823
-9709674 26 18127977395228163342
-9981440 41 17687188586890967665
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.04
-10.02
-4.04
-1.21
-8.03
-3.22
--0.16
--9.57
-0.98
--5.79
-0.39
-0.75
--0.62
--0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.979
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242573.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242573.sdf
deleted file mode 100644
index 9b6ac937ea570c0c41cfd0276a0a7631c56e8780..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242573.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-24905244
-  -OEChem-10052115163D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    3.4307   -0.1876    2.6825 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5550   -1.0276   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2633   -1.3993    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9001    0.9835   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9704   -0.2333   -1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5206    2.9945   -0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1380    2.9214    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2083   -0.2223   -1.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5851   -2.0382   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4659    0.8769   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6051   -0.2351    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7329    0.3237   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8300   -0.2272    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5909   -2.8916    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4585   -2.9175   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3809    2.2651   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5779   -0.2359   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9683   -0.2283   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4528   -0.2118    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6141   -0.2129    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8490   -0.2044    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6926    2.3179   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9875   -0.2099   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5497   -1.5195   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6670   -3.4715    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4299   -3.5954    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6899   -2.2623    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5295   -3.4984   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4628   -2.3069   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2948   -3.6218   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1090   -0.2475   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8610   -0.2044    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8769   -0.2439   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5851    2.9322   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8360   -0.1992    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7277    2.4048    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1213    3.9324    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 12  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905244
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-6
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-11 0.23
-12 0.11
-13 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.31
-21 0.19
-22 0.47
-23 0.14
-3 -0.71
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.57
-5 0.3
-6 -0.62
-7 -0.9
-8 -0.71
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-3 2 4 12 cation
-3 4 6 22 cation
-3 9 14 15 hydrophobe
-5 2 3 10 11 12 rings
-5 5 8 18 20 23 rings
-6 13 17 18 19 20 21 rings
-6 4 6 10 12 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-017C061C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.2877
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.266
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269815585576442378
-10366900 7 17703222906296560820
-10411042 1 18194125342327576255
-10498660 4 18410291372251467996
-11370993 144 16988576696719295883
-11640471 11 17605004619398744364
-12173636 292 18050842222281399717
-12236239 1 17676490514529107532
-12363563 72 18194116541712817863
-12390115 104 17984994691634905105
-12553582 1 18264768938421009979
-12616971 3 17095522864480025274
-12714826 92 18272656765791695923
-12788726 201 18186522133332184483
-13009979 54 17823120256018064794
-13140716 1 18338800134666676193
-13583140 156 17845639383752667622
-13631057 29 16734971161449626778
-14790565 3 18051421669252242609
-15669948 3 18334573508315088457
-15806764 133 17846502551724751520
-15842332 3 17749379318051583810
-15961568 22 18194390320224588016
-16752209 62 18336256924989540659
-17357779 13 17987215889700292919
-1813 80 18126848424583376847
-18222031 100 18198900512447000575
-20511986 3 17603857871631197332
-20691752 17 17385998520474804388
-20905425 154 18124038089768552125
-21033648 29 17561072601381257362
-21065201 7 18341328920868146314
-21792961 116 17632308826944422430
-23175994 123 16988849358454575504
-23402539 116 18333453149153597230
-23557571 272 18272374161095960173
-23559900 14 18200032829335144262
-314173 85 18268991050207613579
-474 4 16805903856819547820
-6049 1 17775001310459416064
-7097593 13 17680968713836168754
-7615 1 17676194758902039488
-77492 1 17676203542068000736
-7808743 9 18337113350206101068
-7970288 3 18193562391815765243
-81228 2 18411698781979627707
-9709674 26 18200318697457036398
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.19
-9.46
-2.93
-1.45
-7.04
-0.78
-0.43
--2.87
--1.34
--5.82
--0.16
-1.72
--0.6
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-969.805
-
-> <PUBCHEM_SHAPE_VOLUME>
-230.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242574.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242574.sdf
deleted file mode 100644
index 0f77e81446dd444ba7331eb2ac8b377cdc725d94..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242574.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24905201
-  -OEChem-10052115163D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -2.4050    1.0258   -0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1206    1.4015    0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7338   -0.9891   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1904    0.2840   -1.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3492   -2.9952   -0.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0227   -2.9144    0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4361    2.0328   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4590    0.2398    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3103   -0.8747    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5749   -0.3258   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9704    0.2367    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2484    2.9305   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5129    2.8675    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1662    0.2609   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7799    0.2653   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2182   -2.2623    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7524    0.2295    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5274    0.2047    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9161    0.2004    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1624    0.2358    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4005    0.2689   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5200   -2.3227   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3940    1.5110   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0836    3.6324   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2020    2.3331   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3238    3.5149   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6555    2.2250    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3535    3.5680    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5984    3.4495    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3587    0.2896   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8912    0.1818    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3371    0.1752    2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0661    0.3086   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9220    0.2173    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3222    0.2833   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4054   -2.9396   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8821   -2.3951    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0448   -3.9251    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905201
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-11 0.05
-14 -0.15
-15 -0.15
-16 0.41
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 -0.3
-22 0.47
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-4 0.03
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 6 cation
-1 6 donor
-3 1 3 10 cation
-3 3 5 22 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-5 4 14 17 20 21 rings
-6 11 14 15 17 18 19 rings
-6 3 5 9 10 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.99
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.267
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269284465204164617
-10319926 262 18198318776896834568
-105312 117 18264202522159734973
-11796584 16 18271529685618406838
-12107183 9 17973433313962131642
-12236239 1 17676482869619170002
-12390115 104 18200605679125262721
-12403259 415 17917710227669479128
-12500047 106 18412821365834139964
-12553582 1 18191861438963761211
-12714826 92 18271528701031276171
-12788726 201 18188483683408600507
-13140716 1 18122627412608594523
-14251751 93 18411139134218039342
-14294032 229 18335980849636235989
-14386348 63 17632303423211152622
-14508225 48 18195797686628093549
-14790565 3 17910403787835056193
-15042514 8 18265619973416638643
-15842332 3 17749653130769695746
-15961568 22 17975966880747973960
-16752209 62 18337098051342331483
-17804303 29 18270681003473357555
-18186145 218 17917711288199308288
-200 152 16660634198249938294
-20510252 161 18271520996255579785
-20645477 56 18411986832066393897
-20645477 70 16486980574965727524
-20871999 31 18412267259234354844
-21033648 29 17274812563336654448
-21033650 10 18189921771993306900
-21065201 7 18413103979177806770
-22907989 373 18188473757807270597
-23175994 123 17060347352634548720
-23366157 5 17826226298709610179
-23402539 116 18339918315810438695
-23493267 7 18272088266735000184
-23557571 272 18272085054543009760
-23559900 14 18271241741940529960
-23598291 2 17676755492752686474
-25147074 1 18264754485892670395
-2748010 2 18194406589723391023
-283562 15 18411696621564066243
-4214541 1 18411419514357865036
-474 4 16879919797104677404
-5104073 3 18410007715858269442
-559249 180 18336261242022412890
-573450 72 18333722520991465562
-57527295 17 17059488513540995877
-59755656 215 18273214184265122487
-59755656 520 17773615827251264457
-602551 16 18340766031170750842
-6049 1 17916862546853567112
-77492 1 17676479566831420146
-7808743 9 18336829697464751936
-81228 2 18338514265732407521
-9862522 239 17895748470615587933
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-9.61
-2.98
-1.24
-9.21
-0.77
--0.16
--3.02
-1.53
--5.77
-0.2
-0.93
--0.55
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-949.57
-
-> <PUBCHEM_SHAPE_VOLUME>
-221.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242656.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242656.sdf
deleted file mode 100644
index 3097f87d983dd33d936ef26420d799872c89ed38..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242656.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-24905315
-  -OEChem-10052115163D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-    5.4004    2.1019   -0.4927 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3932    1.4849    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7396   -0.3273    0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7257    0.5547    0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1176   -2.7188    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0297   -3.9604   -0.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0960   -2.8887   -0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1579    0.1773    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.5178    2.1037   -0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5929    1.0578   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4101    1.0254    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8352    2.4019    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6952    3.3360   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3366   -1.6280    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0409   -1.5950   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3559   -0.2233   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6973   -2.8180   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6616    0.3770   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3728   -3.8415    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4059    0.6424    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1803    0.6942   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6689    1.2248    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4432    1.2769   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1876    1.5422   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7813   -0.7240    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5008    1.6522   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1070    0.4673   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7344    1.5386   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5438    1.0878    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2320    0.5782    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5002    2.9074    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9507    3.0340    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7362    3.8214   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3414    4.0678   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1550    3.0693   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9241   -4.7752    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0037    0.3962    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6130    0.4936   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6638   -2.0549   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5331   -3.7986   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8475    1.5240   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8826    1.2022    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905315
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-41
-27
-34
-11
-30
-39
-33
-25
-38
-28
-35
-19
-18
-22
-10
-29
-42
-21
-36
-31
-4
-8
-15
-40
-37
-14
-32
-17
-5
-26
-3
-6
-24
-1
-23
-7
-9
-12
-16
-13
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-14 0.11
-16 0.23
-17 0.41
-18 0.05
-19 0.47
-2 -0.53
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 0.19
-3 0.31
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.71
-40 0.4
-41 0.15
-42 0.45
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 14 cation
-3 5 6 19 cation
-5 3 4 14 15 16 rings
-5 8 9 10 11 12 rings
-6 18 20 21 22 23 24 rings
-6 5 6 14 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.1107
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269296654215491961
-10411042 1 17402335265740084543
-105312 117 18409169926104333956
-11370993 144 14274001217705551661
-11582403 64 17201325608393110584
-11725454 13 17201895181170349872
-11796584 16 18341905112959881742
-11833330 49 17833829752443720011
-12107183 9 18334564725808608144
-12160290 23 18125736813895571467
-12173636 292 18338516477039295311
-12236239 1 17461712089812211094
-12422481 6 17968926488740481440
-12500047 106 18341053020806205252
-12788726 201 17901384816174813370
-13134695 92 17471572123464266343
-13140716 1 18337397032732685691
-13878862 14 17759518868819541941
-13965767 371 18115293502104686856
-14178000 22 18411130359689290363
-14178342 30 18265048205720804594
-14294032 229 18410581721321370813
-14347424 109 8790013325389426285
-14508225 48 17622438768069390151
-14848178 96 18340488846476420393
-15042514 8 17905056094179854843
-15230672 131 18335709330688902134
-15842332 3 17678455492606558980
-16752209 62 18194679504345289314
-16988056 13 17398377633986642997
-1741750 31 18412265059862822787
-17980427 23 17195716767651584857
-1813 80 7925624531538100337
-19784866 34 18341619170436857417
-20510252 161 17983584279501948667
-21033648 29 18412542123940659240
-21279426 13 18272104764464221574
-212916 134 18341038688221069208
-21304303 282 17983542403861229655
-22149856 69 18191609471441217537
-2255824 54 18053102813972111447
-22907989 373 17975973481742527687
-23557571 272 18057336187025925660
-23559900 14 17974852761887834291
-266924 87 18340199812610808079
-283562 15 18195245757128801675
-3091708 16 9049699223425058307
-469060 322 18193010411919727835
-474 4 18267580209227007907
-495365 180 18266173920901628009
-57124632 79 18265610987927531561
-59755656 520 18058750064310350771
-6327066 14 18333728026860685565
-633830 44 17844826788693297481
-6443956 14 17691406304435111191
-7471813 234 17410474504181189241
-7808743 9 18264778829662094852
-81228 2 17907588269474050963
-84936 182 18128817434928068809
-9862522 239 18040989648760769133
-9981440 41 18409442575387221899
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-455.86
-9.36
-4.48
-1.28
-0.08
-4.85
-0.19
--12.21
-0
-1.36
--0.5
--0.43
--0.95
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1006.002
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242658.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242658.sdf
deleted file mode 100644
index 37f3c7dc09605a7a3032d74888fae456535dd918..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242658.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-24905310
-  -OEChem-10052115143D
-
- 38 41  0     1  0  0  0  0  0999 V2000
-   -5.4968    1.4225    0.4554 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3171    1.1452   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9442    0.1147    0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2838    2.8403   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8085    0.8319    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6720   -2.1909   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7846   -3.7360   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4816   -3.0007    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2752    0.8289   -0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.5760    1.7019    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4071    1.7814   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8283    3.0933    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7365   -1.2320   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3655   -1.4092    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1493   -0.1017    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5327    0.2925    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1049   -2.7178    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0990   -3.4139   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2644    0.5306   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1402    0.4357    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6035    0.9118   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4793    0.8169    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2110    1.0548    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0311    0.0362   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4813    1.3277    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7708    1.7057    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8469    1.2796   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4434    2.2037   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9005    3.6775    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5754    3.6402    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1967    3.6787   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7934    0.4194   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7836   -4.2526   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5838    0.2533    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1677   -2.2634    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7807   -3.9664    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9525    0.9286    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7415    0.9994   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905310
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-7
-3
-8
-5
-10
-11
-9
-12
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-11 0.27
-12 0.27
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 -0.15
-23 0.19
-3 0.31
-31 0.36
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.45
-4 -0.9
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 3 6 13 cation
-3 6 7 18 cation
-5 3 5 13 14 15 rings
-5 4 9 10 11 12 rings
-6 16 19 20 21 22 23 rings
-6 6 7 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.3139
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18337126638871714932
-10411042 1 17618507579776253618
-1100329 8 18411703154241225338
-11582403 64 17243539153981162261
-11725454 13 17315042581231708397
-12173636 292 18195527232173421756
-12236239 1 17487609737489798323
-12390115 104 18124330538623846752
-12730499 353 18410023130316598089
-12788726 201 17764575917515300290
-13134695 92 17903357009264545558
-13140716 1 18409729573618418082
-13583140 156 16444167842221045628
-13911987 19 18336548334299765709
-13955234 65 18337958870268075835
-13965767 371 18188475978495883112
-14787075 74 17987801963815696971
-15342168 16 18409454704132603341
-15842332 3 17702945812692653969
-16752209 62 17979624955864175050
-17134986 127 18408890663573460932
-1741750 31 18268710683210762664
-17980427 23 18056730227565790906
-1813 80 17554903069987476590
-18785283 64 18334860476650208594
-19784866 34 18342455979946933424
-204376 136 18410013277276687345
-20510252 161 17838903977273280506
-20645477 70 18263082115679275435
-21756936 100 17416432984913911624
-2255824 54 18270683039282743374
-22907989 373 17618502520520329812
-23559900 14 18337671889027246955
-2748010 2 18337688497877062590
-283562 15 17907292504972536194
-3091708 16 9116692471347973946
-350125 39 18338527446903266298
-4340502 62 18412549825364724467
-458136 41 18410868645836055146
-469060 322 17973733764088836859
-474 4 18341894078028452672
-495365 180 18409445847598477889
-6034566 193 18117285971524242197
-621550 34 18187932738162804677
-633830 44 18059590073840405701
-6443956 14 17834398921388180814
-7364860 26 18340207363136238714
-7399639 24 18186801357946251245
-7471813 234 17842545258714809560
-7615 1 17702096976625569249
-77492 1 17559668443887235187
-7808743 9 17975701902845986548
-81228 2 17617385416943885810
-8272917 22 18268717117018972517
-84936 182 18201154369270283736
-9981440 41 18268419316861313338
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-430.3
-8.71
-4.03
-1.21
-4.6
-3.72
--0.1
--9.12
--0.49
--4.15
--0.07
-0.86
--0.74
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-955.76
-
-> <PUBCHEM_SHAPE_VOLUME>
-231.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242659.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242659.sdf
deleted file mode 100644
index 0bb4339bf6073187c8229af97e7f94e0b6f385ac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242659.sdf
+++ /dev/null
@@ -1,326 +0,0 @@
-24905298
-  -OEChem-10052115143D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    3.8169    1.1125    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0081    1.4547   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4120   -0.0706   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2968    0.6784   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0758   -2.3964    0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1469   -3.8886    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0977   -3.0901   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7680    0.6094    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0560    1.4136   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9169    1.4933    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4265    2.0859   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2881    2.1651    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5743    2.9543    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1673   -1.4114   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7922   -1.5503   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3138   -0.2285   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0579    0.2044   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2860   -2.8457   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4694   -3.6033    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7873    0.4528    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6559    0.3761   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1148    0.8725    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9832    0.7962   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7128    1.0443   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9173    0.5799   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5357    0.0160    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3024    0.7754   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4898   -0.2150    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0085    0.7530   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2840    2.1799   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1362    2.2645    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7718    0.8885    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2095    1.3177   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5748    2.6987   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3395    2.8335    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0631    1.4014    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8845    3.8050   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5882    3.3678    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1304   -4.4610    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3288    0.3221    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1005    0.1882   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7632   -2.3335   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4234   -4.0474   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4329    0.9336   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6184   -0.4682   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9236    0.8188   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0907    0.3792    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2470   -0.3952    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8423   -0.7647    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6242    1.8159   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3074    0.5567    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0287    0.1255   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 42  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905298
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-5
-50
-45
-47
-18
-35
-22
-8
-36
-48
-40
-38
-43
-29
-13
-30
-23
-44
-17
-39
-16
-42
-19
-9
-20
-37
-31
-41
-6
-25
-7
-4
-33
-21
-28
-15
-24
-32
-11
-10
-12
-34
-14
-46
-3
-26
-27
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-14 0.11
-16 0.23
-17 0.05
-18 0.41
-19 0.47
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 0.08
-25 0.28
-26 0.28
-3 0.31
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.15
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 14 cation
-3 5 6 19 cation
-5 3 4 14 15 16 rings
-6 17 20 21 22 23 24 rings
-6 5 6 14 15 18 19 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C065200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.1214
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18411145706088013081
-10411042 1 17762062442740962487
-105312 117 18409454678399300973
-10835480 77 18201439225320166260
-11545043 162 18129949004629318858
-11582403 64 17416092097538335759
-11796584 16 18342183276364086094
-12107183 9 18261945246689664370
-12236239 1 17749108907153538596
-12293681 160 17917151594089885289
-12390115 104 18413112758101327289
-12403259 415 18060140998238423472
-12422481 6 17750783368303278365
-12788726 201 18045498874917051907
-13140716 1 18265054639872282867
-13911987 19 18335130961238704285
-14294032 229 18409167715171862653
-14856354 85 15936708032987429944
-15042514 8 17976549630453014315
-15230672 131 18335989680147064078
-15439362 3 18194405489610428831
-15537594 2 17385721409495615644
-15842332 3 17677613244802775094
-15927050 60 18412267211885103247
-16752209 62 18265891547871038359
-20554085 129 18201425939899078128
-20681677 155 18261395585475728824
-21033648 29 17560515209674874520
-21065201 7 18269555112620653666
-21279426 13 18200328645271304430
-21756936 100 18060430088572224481
-22149856 69 18192170218134308265
-23557571 272 18129673017950938596
-23559900 14 18272939336660072996
-23569917 315 18337944611478650463
-23598288 3 17897744273045249831
-283562 15 18266175231220737283
-4144715 1 18195530526925469560
-5265222 85 18053962916212921422
-5385378 56 18265905657254856569
-57527295 17 17131553847310431751
-59755656 520 18341900675514768701
-6009941 240 18343026610393344452
-7226269 152 18202287987286234520
-7808743 9 18336552702027999029
-9862522 239 17968365785033785877
-9981440 41 18410285879668603691
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519
-13.98
-3.66
-1.55
-9.19
-4.57
--0.65
--13.47
-0.46
--5.17
-0.03
-1.47
--0.78
--0.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1119.578
-
-> <PUBCHEM_SHAPE_VOLUME>
-284
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242660.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242660.sdf
deleted file mode 100644
index 34c18ecf7987cb33e0f83adead050e4edf1cb118..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242660.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-24905177
-  -OEChem-10052115143D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-    3.2723   -0.2618   -2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2719   -0.2652    2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6637   -0.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8870   -1.0482   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5954   -1.4265   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2246    0.9701    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8338    2.9740    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4484    2.8885    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9232   -2.0534   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7876    0.8507    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0589    0.3042    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9309   -0.2657   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5103   -0.2654   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8670   -2.9207    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8669   -2.9195   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6960    2.2387    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2077   -0.2661    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2080   -0.2640   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6028   -0.2634   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6027   -0.2649    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3003   -0.2637   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0106    2.3036    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5895    1.0093   -2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5896    1.0050    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3116   -1.5327   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8868   -1.5296   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9420   -3.5059    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7090   -3.6205    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9158   -2.3009    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9419   -3.5047   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9156   -2.2989   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7090   -3.6191   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6719   -0.2674    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6722   -0.2637   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9014    2.9225    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4160    2.3674    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4269    3.8995    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1254    0.8440   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2345    1.5801   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6757    1.5731   -3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1251    0.8382    3.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6759    1.5689    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2350    1.5765    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3921   -1.3657   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0459   -2.1006   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0458   -2.1015    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905177
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-11 0.11
-12 0.23
-13 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 0.08
-21 0.08
-22 0.47
-23 0.28
-24 0.28
-25 0.28
-3 -0.36
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 11 cation
-3 6 7 22 cation
-3 9 14 15 hydrophobe
-5 4 5 10 11 12 rings
-6 13 17 18 19 20 21 rings
-6 6 7 10 11 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.4503
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.184
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198602407620346402
-10369192 42 16627423574451617704
-11370993 144 16845308132871140619
-11545043 162 18343862208501382770
-11796584 16 18199189495359055494
-12160290 23 18410855426586198381
-12236239 1 17676774184081132180
-12553582 1 18265903651764261071
-12616971 3 17385450907653678006
-12714826 92 18201172017538640423
-12788726 201 18042704960067745259
-13009979 54 17895185567932803842
-13083527 12 17838595006037110397
-13140716 1 18338802329468804489
-13583140 156 17917983945861679446
-14790565 3 18122644764345951181
-15806764 133 17632308881692573360
-15842332 3 17676489432065363347
-15961568 22 18195796582490039784
-16752209 62 18335700567963879995
-17349148 13 17749101205828888202
-1813 80 18127698342950760351
-18222031 100 18056488468156895951
-20511986 3 17749387052971692548
-20693207 138 17417546802993419350
-21033648 29 17703208673133307320
-21065201 7 18411975836986948778
-21792961 116 17631743669346285742
-22182313 1 17846498149103535533
-23402539 116 18409445873436886094
-23419403 2 17614516692264936877
-23557571 272 18344145882226749729
-23559900 14 18270683052536559846
-23598288 3 18261125079734865327
-312423 11 17968105251879818710
-474 4 16805904977663665340
-5265222 85 18271816761343332734
-57527293 21 17845649386198743567
-6049 1 17775576337591854496
-6823239 73 18272939344844312752
-7495541 125 17917427653502907058
-7615 1 17676482852180766589
-77492 1 17676207952820059009
-7970288 3 18193561292567894619
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.98
-10.1
-2.92
-2.1
-2.95
-0.48
-0
--3.41
-0
--5.18
-0
-3.88
-0.18
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1019.328
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242661.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242661.sdf
deleted file mode 100644
index a3dcc1de71c32a5e657e0d0c5803b7ccf6a21b9f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242661.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-24905207
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -5.7931    0.1535   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8679    1.5452    0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5721    1.8516    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3153   -0.3925    0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0768   -2.4649    0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7239   -2.5099   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9935    0.6588   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5803    0.5800   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9092   -0.4067   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6899    0.3831    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1835    0.4254   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1248    0.2073    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3052    0.4615    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0951    0.6218   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2776    0.5452   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9092   -1.7945   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5682    0.3471   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5957    0.2635    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4537    0.2285    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9685    0.1867    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8223    2.6034    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1913   -1.7326    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5724   -0.5883    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7738   -1.1732    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0808    0.4288    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7724    0.7133   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6347    0.5795   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9642    0.3782   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2387    0.2352    2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6248    0.1232    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8170    3.2653   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5183    3.1480    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8207    2.1839    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1081   -2.3006    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8393   -2.0381   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7685   -3.5184   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0066   -1.4240    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9055    0.0810    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3776   -0.3798   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4566   -1.8346   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4011   -1.7413    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 12  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905207
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-9
-8
-2
-3
-4
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-12 0.11
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.41
-17 -0.15
-18 -0.15
-19 0.08
-2 0.31
-20 -0.15
-21 0.26
-22 0.47
-23 0.28
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.23
-8 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 12 cation
-3 4 5 22 cation
-5 2 3 7 9 12 rings
-6 10 11 17 18 19 20 rings
-6 4 5 9 12 16 22 rings
-6 8 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.9061
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.052
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18264491857739266092
-10670039 82 15625681448013786840
-11595378 159 16845292674803359537
-12107183 9 17552368678452245249
-12236239 1 17632294566450362137
-12596602 18 18131072645346512267
-12616971 3 17846489331488301869
-12730499 353 18408041840549533192
-12788726 201 16988854864871401937
-12916748 109 14764353729711391025
-13533116 47 18342458144710118849
-13583140 156 18128822017874392937
-13685833 64 18259989267027666259
-13782708 43 17968373455455336891
-13862211 1 15864345879146139001
-13955234 65 18412536627120238664
-14341114 328 17632581560940089639
-14386348 63 17676209047999874226
-15183329 4 13695586642525707327
-15475509 35 17023728036926298672
-15961568 22 16226339217614033420
-16752209 62 15430034322938733317
-17492 89 18057892329029031766
-17844677 252 18410015403391396661
-1813 80 17843975750109284950
-18222031 100 16732704956389093501
-19141452 34 18186524332376402083
-19377110 9 17417823829074964875
-200 152 18342452608439427137
-20028762 73 18272650108661829494
-20645477 70 18335699421286213554
-21033650 10 14997693062510782022
-21065198 48 18202009802212053785
-21197605 99 18339366387034054347
-21267235 1 18271810077967595934
-21344244 78 17988914545002860976
-21623969 137 18409168800722740082
-2215653 11 17313105250518026739
-22224240 67 18335416932776517904
-23536379 177 18411700976876974377
-23557571 272 17168141191946665852
-23559900 14 16515979124395397132
-23569914 2 9345680564317551027
-23569943 247 17532927195876828099
-239999 70 17749109998148825048
-3633792 109 18337103485456726919
-4073 2 18115311201775606147
-4340502 62 18342175600265647039
-465052 167 18343304742851861950
-474 4 18057595667781484664
-5104073 3 18337382734612354336
-5718773 13 17823411596456273482
-59755656 215 17022900143014448411
-8272917 22 18343586226724241268
-8988823 20 18409449197657157333
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.13
-15.38
-1.98
-1.24
-18.14
-0.57
--0.26
-4.24
-3.12
--3.95
-0.07
-1.02
--0.26
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1034.782
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242662.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242662.sdf
deleted file mode 100644
index a18a162f01377bcd7bbd9ce5598940c9d1104eba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242662.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-135947979
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -6.7888    0.1333    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9399    1.0467    0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6549    1.4016   -0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2920   -0.9460    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9405   -2.9735    0.1856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5760   -2.9310   -0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9528    2.0699    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0119    0.2296   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8757   -0.8707   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1282   -0.3016    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4115    0.2036   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0592    2.8930   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7121    2.9768    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2617    0.2346    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8033   -2.2591    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6559    0.2098    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9418    0.1477   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1952    0.1529   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3244    0.1225   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5267    0.2403    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5894    0.1281   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0976   -2.2824    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4397    0.1589    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9093    0.2150    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9140    1.5637    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8873    3.6067   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2402    2.2441   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1419    3.4592   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5335    3.6917    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6441    2.3879    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7818    3.5470    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8406    0.2779    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2925    0.1226   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7168    0.0785   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1344    0.2840    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0132    0.0842   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9885   -2.8848    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5669    0.2390    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2875   -2.4259   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5682   -3.9416   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9805    0.0944   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 10  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135947979
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.53
-10 0.11
-11 0.05
-14 -0.15
-15 0.41
-17 -0.15
-19 -0.15
-2 0.31
-20 -0.15
-21 -0.15
-22 0.47
-23 0.08
-24 -0.15
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.45
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 10 cation
-3 4 5 22 cation
-3 7 12 13 hydrophobe
-5 2 3 8 9 10 rings
-6 11 14 16 17 18 19 rings
-6 16 18 20 21 23 24 rings
-6 4 5 9 10 15 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A66CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.3394
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.126
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263087768236493660
-10411042 1 17978228262844485338
-10554248 39 17774157887016878301
-10670039 82 16271666515164331857
-10912923 1 17917714608789133649
-12035758 1 18262778728443896962
-12107183 9 17694792817992754225
-12236239 1 17703787003037710143
-12390115 104 17978798140516572292
-12403259 118 17845938399349357553
-12403259 415 17894344458664689669
-12596602 18 18131351947228097851
-12616971 3 18059849554642560567
-12730499 353 18335990856007234112
-12788726 201 17203338797225349969
-13140716 1 18337944714662496930
-13533116 47 18411983550895600017
-13583140 156 18271249447338615225
-13631057 29 17911511314483372487
-13955234 65 18410569583306001330
-14341114 328 17989210352316916931
-14386348 63 17530971241841915675
-14739800 52 16916487268668419184
-14790565 3 17684944887279919156
-14849402 71 18271802480355585848
-14955137 171 18200319810539517166
-15142526 21 17913199051514544736
-15238133 3 16988567861981734691
-15342168 16 18263365961272510772
-15475509 35 16733249159242681378
-15880784 105 18408325497554409219
-15961568 22 16298678281911627092
-17844677 252 18336549318084185389
-1813 80 17986120600162915262
-18785283 64 18260548939952461844
-1979834 28 18041283273989340404
-200 152 18341045216908702635
-204376 136 18264490753019391644
-20600515 1 15936977456618360493
-20645477 70 18334009471513531570
-20739085 24 18335992999375834580
-21033648 29 17895182299547386149
-21065201 7 16443343122605739599
-21344244 78 17987503845545296384
-22079108 93 18198908200284998953
-22122407 14 18129956598242873025
-22182313 1 17676756600611513093
-2255824 54 18341892970496719318
-23557571 272 16950843609495488167
-23559900 14 16660371350409467758
-23845131 108 18265048222784785538
-239999 70 17676489449588104536
-25147074 1 17916852616720393286
-312423 11 18201168645609557057
-3178227 256 18335140869717225634
-38570 142 18129114479567733988
-4340502 62 18411702131780039283
-4409770 3 15464699420728660951
-458136 41 18336269037245143252
-474 4 18199463440772565792
-495365 180 18409728491138479232
-5104073 3 18338231669337112627
-57527293 21 17096359708582006600
-6034566 193 17755869958418420908
-621550 34 18113332016099183981
-633830 44 17987236823345149740
-7495541 125 17822013073573539426
-8272917 22 18412547595670075461
-9981440 41 15834206289575545256
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.13
-11.93
-2.78
-1.35
-12.37
-0.54
--0.12
--2.94
-1.95
--6.5
-0.27
-1.09
--0.49
--0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1037.425
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242663.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242663.sdf
deleted file mode 100644
index 6aa127ad5d05da7f1e3019642fe3d6b1567bd7e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242663.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24905220
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -0.4012    0.1594    2.9504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6635    1.0304   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3790    1.3955   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0060   -0.9737   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6416   -2.9914   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6345    0.1677    1.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2743   -2.9302    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6837    2.0460   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8443   -0.3199   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5873   -0.8794   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7287    0.2281    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6966    0.2131    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7790    2.8875    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4632    2.9362   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5071   -2.2679   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5260    0.2291   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9183    0.2145   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2962    0.1826    1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4369    0.1834    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8040   -2.3091   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7852    0.2300   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8202    0.1688    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1645    0.2150   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6823    0.1842   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6436    1.5322   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8629    3.4621    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6123    3.5951    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9451    2.2504    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5349    3.5127   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4033    2.3340   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2900    3.6449   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0967    0.2526   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6925   -2.9188   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3904    0.2539   -2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5876   -2.4181    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2607   -3.9412    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2507    0.1447    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8313    0.2271   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7573    0.1723   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 18  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 19 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905220
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-6
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-18 0.49
-19 0.31
-2 0.31
-20 0.47
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.62
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 6 acceptor
-1 7 cation
-1 7 donor
-3 2 4 9 cation
-3 4 5 20 cation
-3 8 13 14 hydrophobe
-5 2 3 9 10 11 rings
-6 17 19 21 22 23 24 rings
-6 4 5 9 10 15 20 rings
-6 6 12 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C060400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.5263
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17895769386984772294
-10930396 42 17971165103801511218
-11582403 64 17680399407257334976
-11725454 13 17749937989938204505
-12166972 35 18129937880553571026
-12236239 1 17703791383883240039
-12403259 415 17676494942967450321
-12616971 3 18060424582175893137
-12730499 353 18336553814503130113
-13009979 54 17272859701678923586
-13140716 1 18338799035176166834
-13631057 29 17841139271707424399
-13911987 19 18120951747697257140
-13955234 65 18411415107531548098
-15375358 24 17748824146373761789
-15842332 3 17631188410650494161
-15961568 22 16733273459529891068
-16752209 62 16558750075392553437
-17138139 8 17557114480139746279
-17818456 19 17271175211141750985
-17844677 252 18336830797545735149
-1813 80 17914347775199182814
-18186145 218 17531531988461172977
-200 152 18200592497622373299
-20511986 3 17631997689963813505
-20554085 129 17702368737024807192
-20600515 1 15267046056822239339
-20645477 70 18335140877563153410
-21033648 29 17676482835486415325
-21065201 7 16515692134564711875
-21120745 212 11158280024305288930
-2255824 54 18342462508750702590
-23557571 272 17240495710253943227
-23559900 14 16660369155976487574
-238 59 18335426742249784626
-266924 1 17774732977935217488
-3004659 81 17703790284440132503
-312423 11 18130518435256035505
-4340502 62 18342171227893864314
-46194498 28 18260544498708371607
-469060 322 17758688032574532259
-474 4 18270960258252747512
-495365 180 18335137617967851584
-5281201 14 18260546676046079773
-6034566 193 17828494900382467244
-633830 44 18057630752698873101
-6669772 16 17967523593265478770
-70251023 43 18268713809567184870
-7471813 234 18059292050686883328
-77492 1 17703796885699312691
-8272917 22 18411986836239678445
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-10.26
-2.77
-1.74
-9.05
-0.63
-0.99
--2.77
--3.25
--5.9
--0.53
-1.3
--0.54
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1033.555
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242664.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242664.sdf
deleted file mode 100644
index c113f6fd917c284202ff704d38032d933993d000..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242664.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905212
-  -OEChem-10052115163D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-   -2.1927   -0.1847    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0184   -0.8253   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0602    2.0665    0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2791    3.7310    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0206    3.1467   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4102   -0.8780    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4732   -0.9850    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5296   -1.9811    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7298   -1.8217   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6568   -3.3627    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3870   -3.0966   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0700    1.1717    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7173    1.4384   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1239    0.1685   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2730   -0.1328   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3309    2.7742    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0586   -0.3404    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8231   -0.2132   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4137   -0.6312    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5665    3.3234    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9922   -0.7183   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1804   -0.5047   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3684   -1.0268   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5950   -1.1180    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2697   -0.2409    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4235   -1.7742    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6646   -1.9201    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7978   -2.0687   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3702   -1.2907   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1933   -4.0654    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6611   -3.7753    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2899   -3.9237   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4537   -2.9262   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6428   -0.2801    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2058   -0.0498   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2996    4.1147    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5963   -0.5642   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7491    2.4565   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2582    4.1292   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2842   -0.8814    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1139   -1.1666   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4927   -1.3323    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905212
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-15
-8
-9
-16
-13
-7
-5
-6
-3
-11
-10
-14
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-22 -0.15
-23 -0.15
-24 -0.3
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-5 -0.9
-6 0.03
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-3 1 3 12 cation
-3 3 4 20 cation
-5 1 2 12 13 14 rings
-5 6 19 21 23 24 rings
-5 7 8 9 10 11 rings
-6 15 17 18 19 21 22 rings
-6 3 4 12 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05FC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.0044
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.269
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198042709305509506
-10411042 1 18339360889559596919
-1100329 8 18410295796542777041
-11056379 131 18339369565256209630
-11265709 11 18410012173897301715
-11370993 144 16844745122339816563
-11545043 162 18129944477887198306
-11578080 2 17677311909903225820
-12035758 1 18270981050711563297
-12236239 1 17604722049442652532
-12363563 72 18338521957723974431
-12553582 1 18338531836270165423
-12788726 201 18262815058908102182
-13052359 8 18263925441266701605
-13140716 1 18340774814321173865
-13583140 156 17845078594273226222
-13782708 43 17775011150968749590
-14178342 30 18264773168789378934
-14787075 74 18043251443290282392
-14844126 61 18408602531065535227
-15042514 8 18338524045235907121
-15099037 37 18343300353453080134
-15131766 46 15867211227347896029
-15250474 111 18116421549854413506
-15842332 3 17822876198701328644
-16992727 255 18044356263861939573
-17349148 13 17894353280643982186
-17539 30 18412536596886824805
-1813 80 18200323245980350807
-18222031 100 18200312246326577663
-18927931 339 18341335526190497662
-200 152 17675925404260137218
-20101258 96 18410303522576720625
-20832881 197 18188773985091782387
-21033648 29 17417511524743680898
-21065201 7 18270684143658959838
-21304303 282 17902485126935337189
-2132832 1 18186804707641025412
-21452121 199 18266459991303733693
-21728266 224 18334849494445323554
-23366157 5 17900831749141554525
-23402539 116 18411414003640686750
-23419403 2 18046034276543808244
-23557571 272 18201443510921561164
-23559900 14 18336815502597247737
-314173 85 18343026618202927287
-3178227 256 18264223426773373537
-463206 1 18189051074211168771
-5104073 3 18342452622036311000
-57527293 21 18060422443055657806
-58779409 54 18410286978826835645
-6669772 16 17402621139264421316
-6673363 416 18268445688979226404
-7471813 234 18335700602238670572
-7970288 3 18338516468619406063
-9709674 26 18127977395238719334
-9981440 41 17687188586890967665
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.02
-10.26
-4.02
-1.22
-8.53
-3.07
--0.16
--9.52
-1.09
--6.08
-0.41
-0.8
--0.61
--0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.855
-
-> <PUBCHEM_SHAPE_VOLUME>
-243
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242665.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242665.sdf
deleted file mode 100644
index 3e3c5bfd87dbee842c49e351df14b5068c13c06e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242665.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24905246
-  -OEChem-10052115143D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    2.4502   -0.9954   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1836   -1.4251    0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7312   -0.2515    0.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6913    1.0739   -0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2233    3.0195   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1407    2.8410    0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1246   -0.3291   -1.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5229   -1.9578   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2761    0.8570    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4734   -0.2924    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5624    0.3621   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9950   -0.2833    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3682   -2.8645   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6406   -2.7867    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1250    2.2395    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7605   -0.3161   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6303   -0.2283    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1838   -0.3027   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9690   -0.2144    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4210    2.3971   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0940   -0.2472    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3089   -0.2958   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4572   -1.3960   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4696   -3.4876   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2321   -3.5302   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2923   -2.2708   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7526   -3.4069    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7596   -2.1374    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5101   -3.4508    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3186   -0.3529   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0038   -0.1991    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4884   -0.1745    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2790    3.0510   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7698   -0.2113    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9799    2.2922    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2015    3.8501    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2586   -0.3078   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905246
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-5
-6
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.24
-11 0.11
-12 0.05
-15 0.41
-16 -0.11
-17 -0.15
-18 0.14
-19 -0.18
-2 -0.71
-20 0.47
-21 -0.3
-22 0.08
-3 0.33
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.57
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 6 cation
-1 6 donor
-3 1 4 11 cation
-3 3 7 18 cation
-3 4 5 20 cation
-3 8 13 14 hydrophobe
-5 1 2 9 10 11 rings
-5 3 7 18 21 22 rings
-6 3 12 16 17 18 19 rings
-6 4 5 9 11 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C061E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.3213
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.216
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18193838146401640786
-10693767 8 18130796650927829310
-11265709 11 18265608789337214890
-11471102 20 18337392737749233812
-116883 192 18268429023350167156
-12236239 1 17703795842275525681
-12363563 72 18264775350675125506
-12403259 415 17530965774691107855
-12553582 1 18193852452679429498
-12730499 353 18262243347052176339
-13009979 54 17631746962425853690
-13083527 12 18339630149928613562
-13134695 92 18409165506540716612
-13140716 1 18122343747209138392
-13544592 145 17676489423750086363
-13583140 156 18263651830269738267
-15848702 151 18412545388463183983
-16945 1 18338242660606652888
-17349148 13 17704073975868218887
-17357779 13 18261393304130832540
-17818456 19 17415293732096261489
-1813 80 18057053419327551158
-18186145 218 17675922076050444209
-18222031 100 18271806753404848630
-18681886 176 16701741674038109932
-200 152 18272084977138314843
-20369508 70 18114174195030815674
-20645477 70 18410013238553624262
-20832881 197 18042402422386532427
-21065201 7 16370725937574442787
-221357 26 18334285441028094933
-22289505 5 18335412465520186245
-2255824 54 18413111667011296702
-23175994 123 18262244300545588875
-23557571 272 14045755815446387987
-23559900 14 17095525080282665082
-23598291 2 18059869311138888835
-25 1 18263924513047356864
-25147074 1 18268162971980980472
-2748010 2 18194396702708701612
-312423 11 18271540714365941969
-3886686 26 17047923082201506768
-4072396 5 18263066847529662760
-474 4 18196654218475362224
-5281201 14 18260825982254034477
-633830 44 18187074041135196519
-70251023 43 18267587913950379195
-7164475 11 18201440216386609809
-7471813 234 18342166726878933944
-7615 1 17775014465917915585
-77492 1 17775576355114582761
-7970288 3 18196092140485497158
-81228 2 17761778360659963832
-8272917 22 18412548733815303399
-9841814 1 18261386707578193074
-9971528 1 18272084959758069994
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.88
-9.52
-2.97
-1.26
-8.91
-0.99
--0.17
--3.42
-1.52
--5.6
-0.22
-0.95
--0.56
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-932.627
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242666.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242666.sdf
deleted file mode 100644
index 0b54718780efd712564f1a1fb624f2a2969678f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242666.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-52945348
-  -OEChem-10052115163D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -6.8964    0.1210   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9628    1.0433   -0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6678    1.4040   -0.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5175    0.2159    1.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3245   -0.9564    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9606   -2.9787    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5772   -2.9256   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9849    2.0622    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0188    0.2345   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8888   -0.8701   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1517   -0.3065    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4165    0.2147   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5509    0.2087    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2125    0.1754   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1557    0.2290    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8544    2.9494    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9813    2.9067   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0499    0.1815   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8149   -2.2590   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4464    0.1616   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6083    0.1625   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7640    0.1883    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1276   -2.2924    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6972    0.1298   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9538    1.5515    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6748    0.2544    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8652    2.3453    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6855    3.6604    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9211    3.5232    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8145    3.6173   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0835    2.2720   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0524    3.4782   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4683    0.1699   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9231    0.1355   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3327    0.2384    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6463    0.1895    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0252   -2.8992    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5686   -3.9366   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2929   -2.4163   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4271    0.1119   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52945348
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-4
-10
-2
-9
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-11 0.11
-12 0.05
-13 -0.15
-15 -0.15
-18 -0.15
-19 0.41
-2 0.31
-20 -0.15
-21 -0.09
-22 -0.3
-23 0.47
-24 0.6
-26 0.15
-3 -0.71
-33 0.15
-34 0.15
-35 0.27
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 0.03
-40 0.06
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 7 cation
-1 7 donor
-3 2 5 11 cation
-3 5 6 23 cation
-3 8 16 17 hydrophobe
-5 2 3 9 10 11 rings
-5 4 13 14 21 22 rings
-6 12 13 14 15 18 20 rings
-6 5 6 10 11 19 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-29
-
-> <PUBCHEM_CONFORMER_ID>
-0327E1C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.2622
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.342
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263651821996548996
-10366900 7 17969233256384108658
-10411042 1 17978226063831779278
-10912923 1 17846784005548138577
-12107183 9 17623298169629046017
-12236239 1 17703789184865311275
-12390115 104 17907589369497498372
-12616971 3 18060146401465485585
-12670546 56 18201439151714547425
-12730499 353 18336552710606831880
-12788726 201 17131840867564519803
-13140716 1 18338230587712092450
-13533116 47 18413388726787546129
-13583140 156 18270683203081980593
-13955234 65 18411134736556553010
-14386348 63 17530972345611580995
-14739800 52 16916488363943114928
-15342168 16 18262801911860196268
-15375358 24 17675924313675742401
-15961568 22 16660652907243967324
-17138139 8 17700948172096526655
-17844677 252 18337393743014330445
-1813 80 17914064105678806630
-18785283 64 18260552247161675772
-1979834 28 18041846223932231724
-200 152 18342734066821688075
-20028762 73 18130500830048907622
-20157964 124 18409445895444478853
-204376 136 18264775526620682324
-20554085 129 17844796174746778128
-20600515 1 16009033946786441949
-20612939 158 18411703183862326004
-20645477 70 18335133163807197175
-21033648 29 17894901923829056797
-21065201 7 16515686606825653211
-21344244 78 17987782026371768248
-2255824 54 18341898468060132918
-23557571 272 16950841401813758887
-23559900 14 16732992998191542414
-23569943 247 17484255063174542798
-23845131 108 18265047123362847946
-239999 70 17894349982034674242
-312423 11 18130238055300852129
-335352 9 18411421731283416798
-3633792 109 18339351973771544925
-42630746 31 18413103970619358062
-4340502 62 18339641243423067435
-458136 41 18336554910289483476
-474 4 18199464536105231872
-495365 180 18409162233970627584
-5104073 3 18409732889206349707
-6025842 7 18411136948232517198
-6034566 193 17755308103665777428
-8272917 22 18411984641400587861
-9981440 41 15690654051389826736
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-458.15
-12.11
-2.8
-1.27
-14.06
-0.59
-0.11
--2.95
--0.37
--6.55
-0.03
-1.07
--0.52
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1026.823
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242749.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242749.sdf
deleted file mode 100644
index cc763ca25e08c7d3d63c050f7850f051bdb62828..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242749.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24905320
-  -OEChem-10052115163D
-
- 37 40  0     1  0  0  0  0  0999 V2000
-    5.5200    1.0341    0.3775 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8818    3.3854    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1917    1.0649   -2.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0061    0.2410    0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8218    0.8754    0.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8927   -1.9927   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1140   -3.6476   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2008   -3.0709   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2930    1.0406    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.7608    1.5332   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2133    2.3520    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0798    2.8808   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8918   -1.1058    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5344   -1.3724    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0704   -0.1125    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4798    0.1857    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1549   -2.6990   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1623    0.4864   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1621    0.1718    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4050   -3.2413   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5268    0.7734   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5267    0.4584    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2090    0.7593    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0000    0.3469    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8476    1.6808   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5308    0.8650   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1908    2.6064    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4785    2.3443    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0969    2.7857   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6743    3.5931   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6329    0.4970   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6452   -0.0616    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1469   -4.0259   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9374   -2.3866   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4329   -4.0466   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0583    0.4472    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5662    1.0286   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905320
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-11
-17
-16
-14
-19
-5
-2
-18
-7
-4
-20
-10
-6
-13
-12
-15
-8
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.19
-11 0.28
-12 0.28
-13 0.11
-15 0.23
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.56
-20 0.47
-21 0.08
-22 -0.15
-23 0.19
-3 -0.53
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.45
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 13 cation
-3 6 7 20 cation
-5 2 9 10 11 12 rings
-5 4 5 13 14 15 rings
-6 16 18 19 21 22 23 rings
-6 6 7 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.8969
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18198083424909718457
-10411042 1 17762615496530499651
-11582403 64 16482416501808387490
-11725454 13 16914211227842822776
-11796584 16 18343310237228155542
-11833330 49 18121775303475418171
-12107183 9 18191574273687594666
-12173636 292 18411133628127903845
-12236239 1 17750506450862070210
-12500047 106 18413383246472573544
-12553582 1 18049725423167696475
-12788726 201 18045226182800035330
-13134695 92 16968010040033053039
-13140716 1 17978795936955548843
-13583140 156 17845925334253696666
-14178342 30 18337377344929213274
-14508225 48 17910097346671740183
-14713325 29 18336834177231387803
-15042514 8 18265338498276313403
-15463212 79 18261106417758995168
-15842332 3 17895468228568316786
-16752209 62 18338506568534354082
-16945 1 18268145529818162963
-16988056 13 16677519050183530517
-1741750 31 18411700963121575905
-17818456 19 18264194830300237856
-18785283 64 17759819048034986961
-20510252 161 18199750408848352739
-20739085 24 16328521952699643115
-21033650 10 18191047745041284948
-21065201 7 18342460391632272098
-21524375 3 18260546680356792945
-22149856 69 18121515553610102673
-2255824 54 17764024667131576743
-22907989 373 18265328581037831239
-23366157 5 17972599875242273155
-23526113 38 17489586766512038592
-23557571 272 18129382768941897008
-23559900 14 18130514068086373550
-23598291 2 17822289128348703126
-2748010 2 18267033769207389779
-283562 15 18340200920648748411
-3091708 16 9341865868505214835
-312425 83 18046944651609140460
-350125 39 18267313040865871203
-458136 41 18124609582722674289
-469060 322 18337687407450735633
-474 4 18050279272438397209
-57527295 17 17131000762970664748
-59755656 520 17773342082898987081
-6327066 14 18261383408627026669
-633830 44 17773037453759344985
-7615 1 17895466046566875924
-77492 1 17750226066759495538
-7808743 9 18410015463800598128
-81228 2 18124879212105872579
-84936 182 17912918379649018121
-9862522 239 18041269968233138517
-9981440 41 18337383825918721313
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-429.41
-8.19
-3.96
-1.22
-7.02
-2.75
-0.12
--6.44
-0.59
--4.74
-0.52
-0.89
--0.68
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-955.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-230.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242750.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242750.sdf
deleted file mode 100644
index 49b55721380ac69bc0c975b8fcd27cb9865c0ea0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242750.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-24905327
-  -OEChem-10052115143D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -5.6511   -2.2667   -0.4389 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5168   -1.8034    2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4331    0.3656   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4456   -0.5450   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7318    2.7638    0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4047    3.9408    0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5013    2.8078   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8847   -0.0996   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2330   -0.7829   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1668   -0.9562    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6747   -1.2783   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6582   -1.1026    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9424   -2.5237   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3529   -2.2552    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9851    1.6518    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3959    1.5777   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6657    0.1994   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0956    2.7790    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9555   -0.4386   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9468    3.8621    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6202   -0.8166    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5394   -0.6778   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8687   -1.4336    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7878   -1.2948   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4525   -1.6728   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4597    0.8325    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0513   -0.0638   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5465   -1.6185   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6816   -1.9370    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7074   -0.4556    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3871   -0.4788   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8390   -1.5434   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7887   -1.2592    2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1769   -0.1628    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7491   -3.0995   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0636   -3.1804   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1952   -3.1784    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4343   -2.0697    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4684    4.8104    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1675   -0.6309    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0344   -0.3888   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0428    1.9588   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9705    3.7028    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2426   -1.4814   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9695   -1.5628    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 42  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905327
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-43
-40
-30
-14
-34
-13
-17
-29
-27
-8
-15
-42
-33
-24
-16
-11
-23
-35
-36
-32
-20
-41
-39
-10
-19
-37
-28
-18
-9
-26
-7
-38
-12
-4
-25
-46
-47
-44
-45
-3
-5
-21
-22
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-15 0.11
-17 0.23
-18 0.41
-19 0.05
-2 -0.53
-20 0.47
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 0.19
-3 0.31
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.15
-45 0.45
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 15 cation
-3 5 6 20 cation
-5 3 4 15 16 17 rings
-6 19 21 22 23 24 25 rings
-6 5 6 15 16 18 20 rings
-7 8 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C066F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.855
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 16029014946197104666
-10411042 1 18411133640870244182
-11578080 2 17416948677980881385
-11796584 16 17313373552387351635
-11991303 11 17827363172463408325
-12107183 9 18271259265850131907
-12363563 72 18410294709483164006
-12403259 118 13038896737871164626
-12422481 6 17774737359007522519
-12553582 1 18412269445225340422
-12623949 98 17539712587027473547
-12707595 3 18335138730143023314
-12760667 363 18334576815287516891
-12788726 201 18334869285897301002
-13052359 8 18048029675468583917
-13140716 1 18340484474178789752
-13533116 47 18193841681381258763
-13544653 18 18408601470160802022
-13583140 156 14979672144030214170
-13757389 114 17833569898739066684
-13782708 43 17968937634555940547
-13955234 65 17981046632730335569
-14844126 61 18267572512376971506
-14866123 147 18265052419194206315
-15042514 8 18267306417477680961
-16752209 62 18261949640124943570
-17492 89 18126006216115189903
-1813 80 18272094906812552894
-18222031 100 18343303690569101870
-193927 3 18334862697217132226
-20645477 70 18266452303528370055
-20832881 197 18261108591323774139
-21304303 282 17541350476657210700
-21344244 78 17916864754851528641
-22182313 1 18339907299277833700
-23175994 123 18408038533345626559
-23557571 272 18127963110530673464
-23559900 14 17313940952317053943
-23598288 3 18265342715559262092
-3027735 51 18265332807186164027
-312423 11 18334305244979650804
-314173 85 18341613706863715570
-3380486 145 17273103900729248748
-3421961 26 18340484594252523392
-44062 13 17909836427646261710
-463206 1 18261668259295375827
-5104073 3 18198893726909947858
-513202 73 18198634224316614214
-5309563 4 18411138030449029983
-70251023 43 18339356465822338359
-7288768 16 15259421179886203432
-7970288 3 18411418414530720094
-8863177 126 17897456218701602787
-9841814 1 18336262448480442224
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.44
-10.93
-4.08
-1.38
-3.37
-5.17
-0.08
--13.45
-0.59
--0.97
-0.23
-0.1
--0.97
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1039.879
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242751.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242751.sdf
deleted file mode 100644
index dc34d50dfe64634690cac5237cb23169c06577e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242751.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-24905178
-  -OEChem-10052115143D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    1.5643    0.4362    1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2620    0.3172    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2757    0.9693   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0022    1.2916   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6105   -0.9692    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2633   -3.0015    0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0822   -3.0112    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2841    2.0021   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4581   -0.3583    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2139   -0.9479   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3608    0.1199   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0557    0.0626   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4522    2.6562   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9880    3.0539    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1377   -2.3209    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9808    0.2230    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4974   -0.1565   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3473    0.1639    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4134   -2.2934    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8641   -0.2152   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7889   -0.0554   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3785    1.7908    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6386    0.2429    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2363    1.5234    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5460    3.1892   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2775    3.3758   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6724    1.9038   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0637    3.6018    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8760    2.5860    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8036    3.7820    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7902   -0.2840   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2951   -2.8689    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2068   -0.3861   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8332   -0.1136   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9372   -2.5311   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0934   -4.0095    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7476    1.8001    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8928    2.3882    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3460    2.2357    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2229    0.3868    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9184    1.0501    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8998   -0.7463    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905178
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-15
-20
-8
-10
-6
-4
-16
-3
-18
-5
-7
-17
-11
-2
-19
-13
-9
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-12 0.05
-15 0.41
-16 0.08
-17 -0.15
-18 0.08
-19 0.47
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.28
-23 0.28
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 19 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 12 16 17 18 20 21 rings
-6 5 6 9 10 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.8143
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18049749342093717061
-10319926 262 18339907278662080840
-11582403 64 16836783575880976121
-11725454 13 17701226206213075440
-12236239 1 17313385660068560910
-12422481 6 17607502675974356514
-12500047 106 18336537240192718812
-12633257 1 17773045365131296394
-12714826 92 18340504351091639339
-12716301 132 18411972563957858883
-12788726 201 18044394921965582471
-13009979 54 17750521860914915566
-13140716 1 18120665879506377731
-13464514 151 17771628953493906129
-13583140 156 18200861951217627058
-13965767 371 17679865899141528636
-14178342 30 18334863787716429670
-15042514 8 18191310570859111411
-15375358 24 17846775179263939356
-15842332 3 17458924728724400182
-16752209 62 18187638137718499703
-16945 1 18336276720809974823
-18219364 16 17132112480906012636
-19049666 15 18131080285518403046
-200 152 15792002420047033398
-20510252 161 18341058492457487873
-20600515 1 18048033262071698375
-20645477 70 16701744843844950060
-22112679 90 17603868922607995028
-22182313 1 17703803513440603060
-23175994 123 17489325082855507708
-23402539 116 18340477976167155351
-23526113 38 17846213289792874368
-23557571 272 18343033202593429756
-23559900 14 18270412573108819494
-23598291 2 17240490212447859110
-5265222 85 18339653356138476766
-57527295 17 17486783982217896399
-6049 1 18130513027718169073
-7615 1 17604439599244485844
-77492 1 17313392257133001046
-81228 2 18337399352420518515
-84936 182 17692521222654306137
-9862522 239 17604985919142682805
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.69
-8.14
-3.04
-1.65
-6.49
-0.74
-0.33
--2.2
--0.64
--4.9
--0.63
-1.32
--0.71
-1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-949.43
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242752.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242752.sdf
deleted file mode 100644
index 518d53c52326cf7ba30a19d43cb85b40636ac526..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242752.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-52945630
-  -OEChem-10052115163D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-    3.7392    0.4025    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7295   -0.0030   -1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7154    1.0259   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4359    1.3566   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0560   -0.9234    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7014   -2.9498    0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3445   -2.9450    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7300    2.0530   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8982   -0.3045    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6477   -0.8870    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7907    0.1875   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6322    0.1385   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4740    3.0981    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8584    2.7166   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5705   -2.2614    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5122    0.2951    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1294   -0.0648   -1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8894    0.2482    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3866    0.0451   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5066   -0.1113   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8574   -2.2481    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1501    0.6061    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2497    0.7392    3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1550   -0.2143   -2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6871    1.5671    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2955    3.8211    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3908    2.6235    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5467    3.6530    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0497    1.9689   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6882    3.4313   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9463    3.2575   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0673    0.4511    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4557   -0.1889   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8206   -0.2725   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7432   -2.8299    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3329   -3.9445    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5144   -2.4589   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5310   -0.2543    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5626    1.5321    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8750   -0.1597    3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9083    1.5794    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8332    0.8966    4.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8306   -1.1901   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8485    0.6089   -3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2499   -0.2242   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  9  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52945630
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-13
-7
-4
-9
-1
-6
-10
-12
-14
-3
-5
-8
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.23
-12 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 0.08
-2 -0.36
-20 -0.15
-21 0.47
-22 0.28
-24 0.28
-3 0.31
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 9 cation
-3 5 6 21 cation
-3 8 13 14 hydrophobe
-5 3 4 9 10 11 rings
-6 12 16 17 18 19 20 rings
-6 5 6 9 10 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0327E2DE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.7193
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18341313549475353498
-10366900 7 17845939511508497132
-11545043 162 18272377460042235158
-11582403 64 17555408952536063429
-11595378 159 18042676372432853728
-11725454 13 17629445706069010097
-11796584 16 18268161868480581382
-12236239 1 17385731325899817231
-12342043 65 17773339982660648262
-12403259 415 18060143141047425776
-12549972 3 18059860523846986682
-12553582 1 18117563040244295419
-12788726 201 17896045497774301003
-13140716 1 18120672472465741427
-13583140 156 17988631987525533630
-14178342 30 18334562543121371706
-14294032 229 18188494559036154621
-14468879 13 17416660570819999081
-15042514 8 18119268370231840051
-15131766 46 15266205033442890283
-15842332 3 17385436635619784512
-16752209 62 18334858346357031303
-173720 79 17822279142850595645
-20510252 161 18341059596422344993
-20554085 129 18196074574342718561
-21033648 144 16200140050099437344
-21033648 29 17917987287240604368
-21065201 7 18410578396383784918
-212916 134 18265320738438519873
-21304303 282 17904721628475986031
-22182313 1 17846495967587378808
-23175994 123 16916527877552371558
-23557571 272 18343588455538188493
-23559900 14 18270125608947490110
-23598288 3 17023454236180900268
-23598291 2 17312818264918901090
-25147074 1 17240477009713115864
-495365 180 17845358973595264334
-5265222 85 18196957628773168630
-57527295 17 17416127179058024261
-59755656 520 17914639171660967257
-602551 16 18410017667002321646
-6049 1 17917438665255682936
-7615 1 17385996304012645300
-77492 1 17385724724582451894
-9862522 239 17604984824232055373
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-9.85
-2.82
-2.51
-4.79
-0.43
--1.41
--2.69
-0.06
--5.41
--0.64
-5.35
--0.98
-2.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-986.523
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242753.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242753.sdf
deleted file mode 100644
index 4f270053f3298ec2e46269e35d50e00e1b7c484f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242753.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-52940797
-  -OEChem-10052115163D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    3.8272    0.3024   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6422   -1.1544    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7935   -2.1750    0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7369   -0.6843   -0.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4911   -1.1937   -0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9701    1.2134   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5444    2.6962    1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2225    2.2725    1.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5990    0.7531    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8029   -0.3138   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8572    0.4804   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6009   -0.5284    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7830   -1.3801   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4612    1.9089    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5503   -0.0052   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0102   -1.2597    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3028   -2.5890   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9091   -0.2133   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3184   -0.9447    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3689   -1.4681    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7149    2.3052    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8332    1.7186   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2429    2.1714   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9762   -1.9125    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5964   -0.6680   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3822   -1.6823   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2320    0.5586   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2817   -1.6734    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5072   -3.3235   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1176   -3.0673   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6131   -2.0452    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5616    2.9582    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1663    3.1213    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6021    1.7066    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4865    2.2262   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1642    1.9797   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1166   -2.9718    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9249    1.9012   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6139    1.6771   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2820    3.2541   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0685   -1.9810    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5955   -2.9376    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6585   -1.4059    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 12  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52940797
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-16
-29
-24
-11
-23
-20
-14
-12
-13
-10
-26
-22
-30
-27
-9
-17
-15
-18
-25
-21
-28
-8
-7
-4
-19
-1
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 0.23
-11 0.11
-12 0.05
-13 0.26
-14 0.41
-15 -0.15
-16 -0.15
-17 0.28
-18 0.08
-19 0.08
-2 -0.36
-20 -0.15
-21 0.47
-22 0.28
-24 0.28
-27 0.15
-28 0.15
-3 -0.68
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-37 0.4
-4 0.31
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 11 cation
-3 6 7 21 cation
-5 4 5 9 10 11 rings
-6 12 15 16 18 19 20 rings
-6 6 7 9 11 14 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0327CFFD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.0896
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17629454464320132826
-10369192 42 15193011687249363352
-10906281 52 18129676180186695529
-11049842 53 17914628167765156542
-11578080 2 17973969995321304572
-11640471 11 18263660501629309004
-12236239 1 18262513684946560434
-12403259 415 14490478543022837606
-12553582 1 18059006328198845071
-12616971 3 18114182982222075458
-12714826 92 17703792530993026931
-12788726 201 18341619269036521239
-12916754 54 17894341172740700319
-13009979 54 18339077086768523986
-13140716 1 18131342043070456441
-13583140 156 16987695936671924722
-13631057 29 17825959404993777767
-13726171 33 17987819486708012040
-14739800 52 18270951462729723704
-14787075 74 18120385499234403441
-15806764 133 16702304567739998048
-15842332 3 18335984164522124370
-16752209 62 18201706350283367335
-17349148 13 18114175307411397826
-1813 80 17631728404331005911
-18222031 100 17559387153779189895
-19377110 9 18408606997799465106
-200 152 18114453513786191947
-20693207 138 15698006270837688740
-20715895 44 17470726603049169493
-21033648 144 17603589651339981726
-21065201 7 17917428662514461270
-22182313 1 16415476034917763800
-23402539 116 17916282992456222270
-23557571 272 17561078069112040696
-23559900 14 17630334043303783614
-23598288 3 18343301466303381703
-238078 22 18193843862939918919
-25147074 1 18335140890954301660
-266924 1 18335422404417023510
-2748010 2 17915715744005610553
-312423 11 18408324384709389038
-469060 322 16736388448932497890
-474 4 18113345210803251700
-495365 180 14996546396452900264
-5895379 119 17915190027087047440
-6034566 193 16591996193223766140
-6049 1 16774076275864455763
-633830 44 18187942637814404854
-67856867 119 18335133211716566472
-7615 1 18335700516476565324
-77492 1 18335137540399860242
-9981440 41 17975131260721890896
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.4
-10.72
-2.92
-1.78
-4.28
-0.73
--0.05
--1.63
--2.2
--1.07
-0.55
-1.31
-0.28
--4.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-975.121
-
-> <PUBCHEM_SHAPE_VOLUME>
-248
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242754.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242754.sdf
deleted file mode 100644
index 8108a38ca88a378287bfc0967b63c0ad2fdd1534..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242754.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-24905200
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.6490    1.0367    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3636    1.4011   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9918   -0.9664    0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6251   -2.9842    0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6153    0.1600   -1.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2559   -2.9242   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6706    2.0525    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8294   -0.3133    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5709   -0.8731   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7121    0.2337   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7108    0.2182   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4598    2.9537    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7569    2.8826   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4899   -2.2613    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5652    0.2441    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9536    0.2276    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2818    0.1767   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4422    0.1851   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7888   -2.3016    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8454    0.2526    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8214    0.1693   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2201    0.2357    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7082    0.1943    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6312    1.5392    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5313    3.5302    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2879    3.6628    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4065    2.3597    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8399    3.4564   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9161    2.2378   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5910    3.5902   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1565    0.2764    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6752    0.1538   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6779   -2.9107    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4738    0.2853    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6063   -2.4127   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2420   -3.9349   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2292    0.1368   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9062    0.2551    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7794    0.1811   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 17  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905200
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.23
-11 0.05
-14 0.41
-15 -0.15
-17 0.16
-18 0.31
-19 0.47
-2 -0.71
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-3 1 3 8 cation
-3 3 4 19 cation
-3 7 12 13 hydrophobe
-5 1 2 8 9 10 rings
-6 16 18 20 21 22 23 rings
-6 3 4 8 9 14 19 rings
-6 5 11 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6289
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.131
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18263373645412270804
-10912923 1 17917993889074505169
-11582403 64 16234421709787270964
-12035758 1 18262783130716823082
-12107183 9 17694512446849038409
-12236239 1 17704067374292247735
-12390115 104 17979080714888872644
-12403259 415 17894347761615878949
-12616971 3 18060136518761568005
-12644460 14 18411136935416128504
-12730499 353 18335710484779122248
-12895836 83 17608954301974954580
-13140716 1 18337945814068629682
-13533116 47 18412266125573816595
-13583140 156 18271248343563714081
-13631057 29 17911511314536093999
-13955234 65 18410571786545057474
-14341114 328 17917439730977375579
-14386348 63 17531535287033096515
-14739800 52 16844710045721472584
-14790565 3 17829621904138297652
-14955137 171 18199756860491163286
-15142526 21 17841703307834059824
-15238133 3 17060343976853460275
-15342168 16 18263365961124837180
-15842332 3 17774705541720885223
-15961568 22 16371017350831333140
-17844677 252 18336550421985719485
-1813 80 17914344481001471198
-18785283 64 18260550043664117844
-19784866 34 18199463449330825848
-1979834 28 18041284373490431621
-200 152 18341607067397968903
-204376 136 18264772227906444493
-20600515 1 16009033946913055421
-20645477 70 18334007272532454583
-20739085 24 18335712619441737020
-21033648 29 17895182299526287149
-21065201 7 16443344226602212819
-22079108 93 18199472254187446705
-22122407 14 18129957684964576961
-22182313 1 17749657520062748437
-2255824 54 18341894069865922278
-23557571 272 17022901203623132365
-23559900 14 16515687706189893006
-31174 14 18334576789680860046
-312423 11 18201168650046962153
-3178227 256 18335427837830526866
-38570 142 18129398153451681564
-4340502 62 18340209695345594187
-458136 41 18336270136614365692
-474 4 18199463436382646456
-495365 180 18410008862187327472
-5104073 3 18410574024275987371
-57527293 21 17241042240093815384
-6034566 193 17755588483309854444
-621550 34 18113616798337914477
-633830 44 18059305326224962981
-7495541 125 17822294548423656082
-77492 1 17703501134409572223
-8272917 22 18412831261291110077
-9981440 41 15762147595862485256
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-10.77
-2.88
-1.32
-10.06
-0.63
--0.07
--2.97
-1.77
--6.17
-0.25
-1.2
--0.52
--0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.975
-
-> <PUBCHEM_SHAPE_VOLUME>
-231.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242755.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242755.sdf
deleted file mode 100644
index e46ec1262ff12629806db57c1273791c4969021f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242755.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-24905211
-  -OEChem-10052115163D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-   -2.4252    0.2330   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2283    0.8257    0.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3783   -1.9806   -0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6653   -3.7147   -0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6526   -3.2236    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9098    0.3226    1.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6722    1.0838   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6760    2.0902   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9097    1.9206    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7558    3.4709   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5105    3.2243    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3553   -1.1267   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0156   -1.4475    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3741   -0.2030    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0275    0.0412    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6818   -2.7971   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8631    0.2306   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9343   -3.2559   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5961    0.0963    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2310    0.4673   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7186    0.5060    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1036    0.6626   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0773    0.7417    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4579    0.8962   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9450    0.9361   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4960    0.3728   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5705    1.9233   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8067    2.0001   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9745    2.1268    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5785    1.4101    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2570    4.1990   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7470    3.8424   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3887    4.0416    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5810    3.0975    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4558    0.1944   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6967   -4.0167   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0035   -0.0433    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4066   -2.5637    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8513   -4.2146    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7326    0.6336   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4838    0.7775    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1292    1.0467   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0004    1.1179    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 18  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905211
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-15
-8
-9
-16
-13
-7
-6
-11
-10
-3
-2
-5
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-17 -0.15
-18 0.47
-19 0.16
-2 -0.71
-21 0.31
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-3 -0.57
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.9
-6 -0.62
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 12 cation
-3 3 4 18 cation
-5 1 2 12 13 14 rings
-5 7 8 9 10 11 rings
-6 20 21 22 23 24 25 rings
-6 3 4 12 13 16 18 rings
-6 6 15 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05FB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.6427
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.133
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18270412607247219385
-10319926 262 18198883955943628640
-10411042 1 17834394901621512991
-105312 117 18412546479036932117
-10615611 76 17531541961132641844
-11056379 131 18339082712627308759
-11582403 64 16266237135161754794
-11796584 16 18343025463663872446
-12236239 1 17604702395609034986
-12293681 160 17774440452134541081
-12390115 104 18271253733520986153
-12422481 6 17532363159122242612
-12616971 3 17312817178788248832
-12788726 201 18189610717065632835
-13140716 1 18049722125149589651
-13540713 5 18195792004423783743
-13617811 41 18264489666751817079
-14294032 229 18410294684473152061
-14508225 48 17981595272327493391
-14713325 29 18335709377110505475
-14790565 3 18196660587775011113
-15021287 119 17313374592454894728
-15163728 17 18266184928760701333
-15230672 131 18337114446193154974
-15463212 79 18260824912432559833
-15842332 3 17895456094958840202
-16087824 20 18411697717677649087
-16752209 62 18338225089268002883
-16988056 13 16389001684491095517
-17818456 19 18191853540750564536
-17844677 252 18268432502716899064
-18785283 64 17902511480843985315
-19784866 34 18198341758787306337
-20642791 178 18263359201353079298
-20645477 70 16343712027949346788
-21033648 29 18342732992479322609
-21033650 10 18190483678237786436
-21065201 7 18342737468435949138
-21279426 13 18129953282585908358
-22122407 14 16081083788297404141
-22907989 373 18263913505446935727
-23557571 272 18201440341446862128
-23559900 14 18127127709210662400
-283562 15 18338792429379718083
-350125 39 18410858789408467281
-38570 142 17344365354075898817
-4015057 19 16630521856389382152
-469060 322 18337123349506515273
-5252454 2 18269553849837134105
-5283173 99 18342459300684478128
-57527295 17 17203324460118009135
-59755656 520 17845674563713290539
-6327066 14 18261105215385092917
-7808743 9 18408887325740917068
-9849439 229 18194679259849093281
-9862522 239 17896028876203366725
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.6
-11.41
-3.93
-1.29
-10.71
-2.51
--0.09
--9.39
-1.3
--7.28
-0.45
-1.11
--0.58
--0.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1091.215
-
-> <PUBCHEM_SHAPE_VOLUME>
-253
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242756.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242756.sdf
deleted file mode 100644
index 13289dbf6e75bfca8411e154a31912ad27b38dbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242756.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-24905204
-  -OEChem-10052115163D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-    2.7837    1.7057    0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4625    1.8993   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3845   -0.1043    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3068   -2.2822    0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9550   -2.5315   -0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5138   -0.1310   -0.9265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9768    0.6575   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9769   -0.3275   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4312    0.4563   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1458    0.3914    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2763    0.3182    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6552    0.1196    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0855   -1.7138   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9587    0.3967   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1977    0.0581   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3295    0.1992   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6564    2.8457    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5286   -0.0224    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3652   -1.4540    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8852   -0.2175    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3228   -0.2636    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8683    0.3632    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3193    0.5008   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7180    0.1558   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5740    3.4626   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3348    3.4070    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6888    2.5133    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1565    0.0179    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3275   -1.9418    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0326   -2.1369   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0787   -3.5349   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5746   -0.3293    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3726   -0.4137   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905204
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-10 0.11
-11 -0.15
-13 0.41
-14 -0.15
-15 0.31
-16 -0.15
-17 0.26
-18 -0.15
-19 0.47
-2 -0.71
-20 -0.15
-21 0.16
-22 0.15
-23 0.15
-24 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.15
-33 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 0.23
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 1 3 10 cation
-3 3 4 19 cation
-5 1 2 7 8 10 rings
-6 3 4 8 10 13 19 rings
-6 6 12 15 18 20 21 rings
-6 9 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05F400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.808
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.057
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11552529 35 18056201512706989347
-11796584 16 16589139425575168738
-12107183 9 17695922029219116369
-12236239 1 17632576054317145453
-12390115 104 17763469817687643840
-12553582 1 18270114609430931582
-12596602 18 17489302014443996251
-12633257 1 18411703179425349779
-12670546 56 17989202638365853417
-13140716 1 18266732666514518634
-13533116 47 18342177782578363211
-13544592 145 17821730520507049875
-13583140 156 18200034087871377201
-13631057 29 17697026308250489415
-14252887 29 18040719185874463641
-14289901 80 18412822499848177889
-14341114 328 17846226583117543235
-14386348 63 17676490531851466603
-14739800 52 16414618501990350576
-15238133 3 16917358012799236561
-15375462 189 17989485216716408729
-15961568 22 16009319828373238452
-16752209 62 15140676982181801377
-17138139 8 17485332868089807015
-1813 80 17987248724883643398
-18785283 64 18188772868104723508
-19141452 34 18041287642751496771
-200 152 18342451526529518741
-204376 136 18193838365043929340
-20600515 1 16081930485355269445
-20645477 70 18335132094344386238
-21065198 48 18202569497038934065
-21065201 7 16588016888337379377
-2255824 54 18343020017128025516
-23557571 272 17095518466080236285
-23559900 14 16805599227183481546
-26918003 58 18408044005096843827
-31174 14 18335421253386841564
-3286 77 18334017155252085766
-33824 294 18408038524713409650
-341906 21 15698004007294867521
-38570 142 17985565574334912564
-4340502 62 18341337798623517627
-4409770 3 15680595143060335959
-474 4 17985257719294400424
-5104073 3 18341047531511213947
-573450 72 17060336323401027775
-602551 16 16443068326086909955
-6049 1 17967529038914653668
-633830 44 18059868310511982780
-7495541 125 17749109989453271790
-77492 1 17632290194184217468
-8272917 22 18343026570931484677
-9981440 41 15690091110010535176
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-402.28
-10.2
-2.04
-1.27
-5.19
-0.05
-0.17
--0.88
--2.33
--3.84
--0.12
-1.74
-0.08
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.746
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242757.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242757.sdf
deleted file mode 100644
index 777299c9e7e455bf6351f4ac3dcbd0d90ca8bec0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242757.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-24905190
-  -OEChem-10052115143D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    2.1252   -0.9908    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8647   -1.3669    0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1681   -0.4197   -1.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4047    1.0195   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0091    3.0172   -0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3282    2.9337    0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1573   -1.9931   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1947   -0.2098    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0170    0.9021    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2722    0.3567   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2106   -0.2085    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1316   -0.3114   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3624   -2.7506    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8690   -2.9627   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4972   -0.3090   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9051    2.2852    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6888   -0.1070    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0073   -0.4268   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9898   -0.2082    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0573   -0.1068    2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2762   -0.4915   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1736    2.3483   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0937   -1.4718   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5769   -2.0567    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2042   -3.4463    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4742   -3.3291    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7008   -3.6626   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7303   -2.4204   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9618   -3.5492   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9943   -0.0261    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0917   -0.4598   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0550   -0.2081    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1736   -0.4441   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4069   -0.0267    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6231   -0.5819   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0372    2.9645   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1678    2.4147    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3654    3.9410    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 19  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905190
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-6
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-10 0.11
-11 0.05
-15 -0.15
-16 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 -0.3
-22 0.47
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 6 cation
-1 6 donor
-3 1 4 10 cation
-3 4 5 22 cation
-3 7 13 14 hydrophobe
-5 1 2 8 9 10 rings
-5 3 12 15 18 21 rings
-6 11 12 15 17 19 20 rings
-6 4 5 9 10 16 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.099
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.267
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17535779577941633980
-11578080 2 17313399906264176484
-11582403 64 16453975593410020413
-11640471 11 17702685369886254209
-116883 192 18124871266184175404
-12160290 23 17328586116649838328
-12236239 1 17774731943169657369
-12363563 72 18191019002598231906
-12422481 6 17697347039560660337
-12553582 1 18267030453371584278
-12623949 98 17973757888957666259
-12707595 3 18188493462927891642
-13009979 54 17704075070752693183
-13083527 12 18196065821431146642
-13134695 92 18334847286900334958
-13140716 1 18121507014507385384
-13583140 156 18198641002296460865
-13911987 19 18046071724770136140
-14840074 17 18342163476480396770
-15842332 3 17846504750779440811
-16945 1 18337678610935869072
-17357779 13 18261393291514799980
-17818456 19 17415292632516042409
-1813 80 18056494854525267502
-18219364 16 18044942521727104009
-18915476 22 18187365471176218754
-19049666 15 17676199148300736641
-19784866 34 18123758809673090768
-20361792 2 18340769217525002266
-20645476 183 17917437591983350999
-20645477 70 18408319990667902790
-21041028 32 18266188239937744120
-21133665 82 14304133995285708519
-21639500 275 18338232794428470536
-22112679 90 17704357658172938857
-2255824 54 18342181119688811204
-23114952 82 17894349990503504268
-23175994 123 18116435847251330475
-23526113 38 17967802847516892625
-23559900 14 16515682208911517466
-23598291 2 17988370286287993119
-238 59 18045475733421647391
-25 1 18263362662684678172
-2748010 2 18193555571876054288
-474 4 18126006206950060552
-57527295 17 17896023361407361747
-6049 1 17458634405983222747
-621550 5 17170432600091042987
-633830 44 17983883308363861020
-6438718 38 17765436448161050201
-6992083 37 17774166673838944139
-7471813 234 18266721524936985270
-7615 1 17846498127760444587
-77492 1 17846786225692744121
-81228 2 17760643664501908408
-88987 49 16128383648863440947
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-7.25
-2.99
-1.79
-2.22
-1.02
-0.08
--2.63
-0.6
--4.89
-0.26
-2.27
--0.69
--0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-950.394
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242758.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242758.sdf
deleted file mode 100644
index 3ecee891cc1f98e6b7818cd074cbf6c23f6df81a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242758.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-24905191
-  -OEChem-10052115163D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-   -1.9441   -0.0286   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8612   -0.7739   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5461    2.2805    0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6099    3.7571    0.2424 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2409   -1.3809    1.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5855    2.9604   -0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2919   -0.6980    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3591   -1.7597    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7384   -1.4179   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6844   -3.0758    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4851   -2.6502   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6724    1.3012    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3130    1.4363   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1288    0.1238   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4645   -0.3061   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2156    2.7205   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3230   -0.6710    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9360   -0.3700   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6215   -1.0865    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9207    3.4767    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1856   -0.7268    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1064   -1.1556   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2371   -0.7885   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3812   -1.1667    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9916    0.1133    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1740   -1.5036    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4414   -1.8318    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8835   -1.7231   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3738   -0.7782   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2392   -3.7617    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7583   -3.5733    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5347   -3.4338   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5087   -2.3851   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2895   -0.0918   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532    4.3290    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3096   -0.4737    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1191   -1.4812   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5829   -0.8304   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1928   -1.7080    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6960   -1.3459    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2248    2.2081   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9285    3.9095   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905191
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-21
-18
-19
-5
-8
-13
-7
-14
-12
-3
-6
-4
-17
-11
-2
-10
-9
-15
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.31
-12 0.11
-14 0.23
-15 0.05
-16 0.41
-18 -0.15
-19 -0.15
-2 -0.71
-20 0.47
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.3
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.62
-40 0.15
-41 0.4
-42 0.4
-5 0.03
-6 -0.9
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-3 1 3 12 cation
-3 3 4 20 cation
-5 1 2 12 13 14 rings
-5 5 17 19 21 24 rings
-5 7 8 9 10 11 rings
-6 15 17 18 19 22 23 rings
-6 3 4 12 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.1008
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.269
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16844433025211566000
-1100329 8 18410290277573079225
-11370993 144 16701752544452727531
-11578080 2 17604688041781158772
-11582403 64 16113951283397217576
-12160290 23 18194689159642708885
-12236239 1 17605853416927129228
-12363563 72 18411416258693819183
-12549972 3 17129011673548622762
-12553582 1 18409740577298282403
-12707595 3 18336267967540356255
-12788726 201 18261967249595917195
-13009979 54 17896034339618116530
-13083527 12 18196635500954839865
-13140716 1 18413111667132655217
-13538477 17 18116158757705085476
-13583140 156 17701802307736464030
-13782708 43 17703513208280826782
-14081887 123 18270390577800515995
-14178342 30 18266735775432998314
-14787075 74 18043822098436151348
-15842332 3 17822865147808588694
-16752209 62 18335417937661968255
-1813 80 18272374221536991943
-18222031 100 18201437038469546087
-20505436 4 17391951083348695020
-20600515 1 18341037519752854145
-20645477 70 18124031501816032959
-20905425 154 18341336694659180124
-21304303 282 17615089254323563805
-21421861 104 18264497350310971097
-21452121 199 18339076120116123449
-22112679 90 17969792882185745852
-23184049 29 18409729577591436761
-23366157 5 18044379563547913957
-23419403 2 17901627696448678332
-23557571 272 18129944460110918508
-23559900 14 17912370827749237734
-23598288 3 17970642791741525241
-392239 28 18188758552957270664
-57527293 21 18060129942956037578
-5902787 121 18409448128484581223
-6049 1 17489027054979860222
-613672 6 18341602767967667495
-621550 5 17201950088153470734
-6442390 28 17408541549591426617
-7471813 234 18335133228500686566
-7615 1 17822297825435918588
-77492 1 17605569755753945180
-7970288 3 18339368560060899911
-81228 2 18199191694112733281
-9841814 1 18265615570863657083
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.02
-8.07
-3.88
-1.72
-1.14
-4.09
--0.07
--8.11
--0.05
-3.65
--0.57
--2.1
--1.04
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1047.753
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242844.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242844.sdf
deleted file mode 100644
index 81b3eedf86de80704129e4be65a7e1403b2dedc0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242844.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-24905301
-  -OEChem-10052115143D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -5.8736    2.0333    0.0629 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0944    2.2990   -2.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7128    1.8436   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512   -0.3656    0.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2062    0.4808    0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7710   -2.6194    0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1883   -3.7503   -0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3300   -2.7063   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2882    1.0122    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4128    1.8046    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8477    0.2273   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5965    0.0821    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1792    2.6539    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6372    1.1386   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9399   -1.5809    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4064   -1.5263    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8003   -0.2318    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1124    0.3546    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9699   -2.6644   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1149   -3.6616   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4730    1.0511   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0219    0.2254    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7431    1.6183   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2919    0.7927    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6525    1.4891    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5582    1.7383    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1073    1.1149    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9966    2.4549    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0349   -0.2420   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5007   -0.5814   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3816    0.5868    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1754   -0.8225    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5319    3.4453   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0133    3.1500    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0771    0.5322   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9651    1.8603   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2024    2.4492   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7119   -4.5484   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7658    1.1533   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7566   -0.3149    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9364   -1.9128   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6990   -3.5535   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0003    0.6924    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3460    2.2897   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 44  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905301
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-19
-14
-17
-7
-15
-21
-23
-2
-13
-12
-5
-16
-18
-22
-4
-20
-10
-3
-9
-6
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-12 0.26
-13 0.27
-14 0.27
-15 0.11
-17 0.23
-18 0.05
-19 0.41
-2 -0.53
-20 0.47
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 0.19
-3 -0.9
-37 0.36
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.45
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 4 6 15 cation
-3 6 7 20 cation
-5 4 5 15 16 17 rings
-6 18 21 22 23 24 25 rings
-6 3 9 10 11 13 14 rings
-6 6 7 15 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340779194654890385
-10498660 4 18412824715903824064
-105312 117 18411419544248543500
-11796584 16 12967123878732108629
-12390115 104 18271253814713628843
-12403259 118 17603862329743933676
-12422481 6 17603578600183316508
-12730499 353 18339932523910205579
-12788726 201 17979621657071277362
-12895836 83 18336835302834708744
-12895837 130 17826530043814508892
-12969540 114 18413106169099775368
-13140716 1 18340761559688433074
-13540713 5 18267282340044461858
-13583140 156 17025414622474224715
-13911987 19 18412543223763347617
-14341114 328 16081092597254741240
-1454969 45 18337675338703636867
-14747281 78 17834973970771533765
-15342168 16 18411415073398636689
-15961568 22 17676496012267147533
-16752209 62 18198049486120427794
-16988056 13 17255662119939006276
-17134986 127 18411416198685343010
-17980427 23 17530970219776622485
-1813 80 11386367002368091480
-18222031 100 11097859566482088120
-18785283 64 18193270802074313538
-193927 3 10375876307286178872
-204376 136 18412822482441247699
-20871999 31 18128257985657537546
-21033648 29 18340767147694086328
-21641784 216 18192417774846629055
-23227448 37 18267586995085853756
-23557571 272 17914622906683120744
-23559900 14 17315639487096565899
-283562 15 18124868212573847099
-3057174 1 18272647918154123262
-350125 39 18196653110721414097
-3729539 64 18053690013543138190
-38570 142 17344654585583905745
-458136 41 18270686363719221563
-469060 322 18118130392776468275
-5252454 2 18412261744142951616
-53917941 68 18269831068321444890
-57527293 21 18187091620468300115
-59755656 520 17560260097049307803
-6034566 193 18336264643056048461
-6327066 14 18335978748405353644
-633830 44 17775292637854077713
-7808743 9 18264207079462887928
-8863177 126 11311184678374505077
-9862522 239 18113327639453740837
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.46
-11.26
-3.88
-1.41
-3.4
-4.08
-0.19
--13.59
-1.85
-0.03
-1.2
--0.03
--0.63
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1032.695
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242845.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242845.sdf
deleted file mode 100644
index c4a2e231022dc064370f28ea7f70df0c87d07536..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242845.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-24905307
-  -OEChem-10052115143D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    5.0067    4.3130    0.1629 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0842    3.8182   -1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3606   -1.5998    1.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8102   -0.3387    1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5817   -0.2661    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5082   -0.2417    0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9963   -3.6860   -0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9099   -1.4241   -0.4450 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1131   -3.4852   -1.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3590   -1.4510   -1.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8861   -1.9835    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2471   -1.5921   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1824   -2.3923    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9592   -0.3405    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1007   -1.5114    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7467    0.8639    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9520   -2.2295    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2368   -2.1815   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5317    1.7694   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7236    1.1243    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9014   -3.6449   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3384    0.8832   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0161   -4.1470   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2934    2.9352   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4854    2.2900    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2702    3.1955    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4514    0.8398   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9841    2.0777    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2101    1.9908   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7428    3.2288    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8558    3.1853   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8915   -1.5668    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9003   -3.0737    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7707    1.5689   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9041    0.4283    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9031   -4.2909    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7591   -3.9266   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9920   -3.8514   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9482   -5.1883   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2465    2.4928    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4789   -0.4789   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0557   -1.9184   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7620   -0.0698   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1249    2.1549    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0769    1.9576   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4674    4.1593    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4465    4.0815   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3736    3.4799   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 48  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 13  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 18  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 18  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905307
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-52
-34
-73
-81
-21
-44
-31
-85
-39
-70
-47
-51
-66
-49
-72
-80
-23
-82
-63
-27
-41
-68
-45
-35
-64
-19
-74
-37
-67
-76
-55
-13
-11
-79
-32
-71
-2
-65
-43
-20
-78
-48
-24
-46
-61
-29
-53
-75
-36
-28
-16
-6
-54
-58
-77
-38
-15
-84
-26
-5
-50
-59
-18
-33
-83
-69
-30
-56
-25
-12
-60
-22
-42
-4
-14
-62
-9
-17
-10
-3
-8
-57
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 -0.9
-11 0.44
-13 0.11
-14 0.23
-15 0.11
-16 0.05
-17 0.11
-18 0.41
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.18
-22 -0.02
-23 0.47
-24 0.08
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.31
-30 -0.15
-31 -0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.45
-5 0.86
-6 -0.71
-7 -0.57
-8 -0.71
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 cation
-1 10 donor
-1 2 donor
-1 4 acceptor
-1 6 acceptor
-1 8 acceptor
-3 3 7 13 cation
-3 7 9 23 cation
-5 3 4 12 13 14 rings
-5 5 6 8 15 17 rings
-6 16 19 20 24 25 26 rings
-6 22 27 28 29 30 31 rings
-6 7 9 12 13 18 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017C065B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.3425
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.301
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18194957435952576930
-10937287 8 18408600358149446371
-11297750 10 17192901992421838026
-11513181 2 18267876153953768734
-11720765 8 18124311597860223958
-12107183 9 18115567315212689736
-12788726 201 17398685497627885994
-13761468 95 17035897684435782484
-13944108 23 17181374699462059829
-14040222 75 16963197520023344125
-14068700 675 17627222356187018794
-14251764 38 18335701705897552800
-14289585 56 17397845483365195425
-15001296 14 18191579762530010073
-15064981 113 18055642956752935052
-15064981 194 18341061731543564349
-15163728 17 18337400455725973178
-15326921 28 17982158230876611376
-16988056 13 18266460902111048924
-19053607 189 18339910593465320929
-19246450 95 18266721654556170968
-19309040 13 18273216400484429085
-20715895 44 18337099090661211433
-21641784 216 17332809851613314406
-21860390 5 18340205168038542854
-22393880 68 18272098226907169126
-23559900 14 18343298124307200290
-376196 1 18337387244570380930
-44317340 157 18341052913817216161
-46194498 28 18201172013112356911
-508180 173 17977679614355836106
-53794403 172 18261682506081172125
-57527585 21 18122052363516172359
-6036956 94 17466228952246656781
-6608658 132 17470175120499257444
-7288768 16 17894628193105324105
-7399639 24 18120392083499338579
-9981440 41 18263361567399505219
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.97
-13.12
-6.26
-1.29
-14.66
-0.41
--0.02
-13.67
-2.82
--4.59
-1.5
--0.67
-0.08
-1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1312.48
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242846.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242846.sdf
deleted file mode 100644
index 9c615b3925b16c6729a1697766306268c12eaa57..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242846.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-24905179
-  -OEChem-10052115143D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    1.3616    0.3394   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0226    0.1908    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3934    1.0074    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1085    1.3802    0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7215   -1.0026   -0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3344   -3.0091   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0390   -2.9331    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1969    0.2659   -0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9204    0.1361    1.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4260    2.0152    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5624   -0.3423    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2965   -0.8931    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4456    0.2184    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2468    2.9486   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4955    2.8122    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9886    0.2125    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2033   -2.2793    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8528    0.2714   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5848    0.1454    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5065   -2.3349   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6562    0.1978    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3186    0.3972   -2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7988    0.2559   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3841    1.4959   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3223    3.5320   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0832    3.6520   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2053    2.3782   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5806    3.3904    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6319    2.1442    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3371    3.5126    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9983    0.0946    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3921   -2.9495   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8986   -2.4164    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0618   -3.9427    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7741    0.4478   -3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9396   -0.5048   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9378    1.2971   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8547    0.2414   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6109    1.1882   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6127   -0.6128   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 11  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905179
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-9
-8
-2
-12
-14
-13
-11
-15
-16
-5
-4
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.36
-10 0.26
-11 0.11
-13 0.23
-16 0.05
-17 0.41
-18 0.39
-19 0.16
-2 -0.36
-20 0.47
-21 0.7
-22 0.28
-23 0.28
-3 0.31
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 10 14 15 hydrophobe
-3 3 5 11 cation
-3 5 6 20 cation
-3 8 9 21 cation
-5 3 4 11 12 13 rings
-6 5 6 11 12 17 20 rings
-6 8 9 16 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05DB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.5846
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 16695208225242143481
-11640471 11 17749683955465350181
-11725454 13 17056074564254480633
-11796584 16 18271812260043454646
-12236239 1 17749384892803050050
-12422481 6 17753311099035136066
-12500047 106 18340760468918882304
-12788726 201 18193294089797812455
-13009979 54 17896606278352596934
-13140716 1 18123191462094736211
-13583140 156 17988912388955306810
-13965767 371 17825669949983616661
-14022347 108 17976278029600439603
-14294032 229 18263921056590850709
-15042514 8 18266179624808835483
-16752209 62 18336818775705322515
-16945 1 18411420652724665067
-18915476 22 16415490306740693644
-19049666 15 17703241619453076179
-20510252 161 18271802467005862545
-20600515 1 18127136500950688635
-20691752 17 17386566847933047970
-21033648 29 17203313529943264608
-22112679 90 18040723588115741597
-22182313 1 17560817519052433708
-23402539 116 18342166821600472655
-23493267 7 18202559553857276376
-23526113 38 17274544209084041024
-23557571 272 18131359613038099216
-23559900 14 18270392923290438024
-23598291 2 17603874428882461220
-2748010 2 18194690263718082387
-59755656 520 18058455313880125577
-7615 1 17895482525966117980
-77492 1 17749106716303109442
-81228 2 18340214102182376547
-9862522 239 17751069224484715877
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.72
-8.75
-2.95
-1.66
-8.8
-0.89
-0.96
--2.84
--0.56
--5.42
-0.02
-1.59
--0.7
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-925.526
-
-> <PUBCHEM_SHAPE_VOLUME>
-232
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242847.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242847.sdf
deleted file mode 100644
index 9bff44492df932f539756dedffbc763df183ed59..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242847.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-24905168
-  -OEChem-10052115143D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    5.3048    0.2943   -0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2426    1.0193    0.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9552    1.4080   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5619   -1.0095    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1555   -3.0022    0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2268   -2.8975   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2862    2.0161    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4029   -0.3344    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1282   -0.8707   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2817    0.2526   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2922    2.8724   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1822    2.8940    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1580    0.2639   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0250   -2.2578    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8019    0.2592   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9078    0.2792    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3369   -2.3412    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1953    0.2697   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3013    0.2898    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9450    0.2850   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0095    0.3098    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2444    1.4846    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3751    3.4646   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1405    3.5650   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3751    2.2440   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2609    3.4872    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1862    2.2812    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0282    3.5872    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2320    0.2466   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4201    0.2824    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2216   -2.9672    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6913    0.2655   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8219    0.3011    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0860   -2.3695   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2568   -3.9082   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0788    0.3159    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8162   -0.5965    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8024    1.2224    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 33  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905168
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-10 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 -0.15
-19 -0.15
-2 0.31
-20 0.08
-21 0.28
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 8 cation
-3 4 5 17 cation
-3 7 11 12 hydrophobe
-5 2 3 8 9 10 rings
-6 13 15 16 18 19 20 rings
-6 4 5 8 9 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05D000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.3369
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270382959477858904
-10411042 1 17978228597514363275
-11315181 36 18187642548887217984
-11582403 64 16910539885282045520
-11796584 16 18270123410272855110
-12107183 9 18046617911829463978
-12236239 1 17676485085885578766
-12390115 104 18200047144028924033
-12500047 106 18411695465959017316
-12788726 201 18192448569266092967
-13140716 1 18122634013867826907
-13583140 156 17988630918352665322
-13862211 1 18194402414973702251
-14178342 30 18408889520700872302
-14508225 48 18195232537603950381
-15042514 8 18265338498281711435
-15375358 24 17775002367422492004
-16752209 62 18336535101615652923
-16945 1 18410295852255597103
-1741750 31 18340773632825066753
-19049666 15 17988656150710724278
-200 152 16515957164164360806
-20510252 161 18343305902746051017
-20554085 129 17984394400707863225
-20645477 56 18411987939978071705
-21033648 29 17417800756478976280
-21065201 7 18411984667845760970
-22182313 1 18193576492661831351
-22224240 67 18270412586131274201
-23175994 123 17060068076892090176
-2334 1 18338238138058792191
-23402539 116 18341043124880016671
-23419403 2 17273117224060374673
-23557571 272 18272941539683182340
-23559900 14 18200882764956275910
-23598291 2 17676777560405384436
-23845131 108 17980782454341456313
-2748010 2 18121232991319966983
-283562 15 18411979191752123667
-312423 11 17823714125277571108
-4214541 1 18410292519329326952
-5104073 3 18410852136599020066
-559249 180 18334851672431592554
-573450 72 18261104184692349746
-59755656 520 18128825149000678793
-6327066 14 18043240258895465549
-633830 44 17699572437725176973
-7615 1 17896047688107330196
-77492 1 17676206905122306516
-81228 2 18338243785819233473
-84936 182 17623282776266491849
-9709674 26 18272379667671685198
-9862522 239 17823410505301997397
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-9.3
-3.1
-1.11
-12.45
-0.88
-0.1
--3.27
--1.16
--5.53
--0.13
-0.53
--0.57
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-875.533
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242848.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242848.sdf
deleted file mode 100644
index 7a40805ad5b9baef7a1e16bd2feaa39ca4716282..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242848.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-24905252
-  -OEChem-10052115143D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    4.1485    0.3454    2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1556    1.0078    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8718    1.4026   -0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4623   -1.0270    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0465   -3.0127    0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3327   -2.8968   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4373    0.3221   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2036    1.9996    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3083   -0.3465    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0320   -0.8767   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1927    0.2505   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2396    2.8439   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0791    2.8896    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2455    0.2686   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9213   -2.2630   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0187    0.2994    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8643    0.2557   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4106    0.3170    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2302   -2.3574    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2562    0.2736   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0293    0.3042   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1578    1.4636    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3277    3.4398   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0911    3.5323   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3371    2.2068   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1612    3.4874    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0618    2.2853    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9275    3.5789    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5375    0.3089    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2759    0.2312   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1105   -2.9876    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7258    0.2631   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1881   -2.3647   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3682   -3.9072   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8786    0.3120   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0037    0.3437    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5483    0.3499    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905252
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.53
-11 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.08
-19 0.47
-2 0.31
-20 -0.15
-21 0.1
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.4
-36 0.4
-37 0.45
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.9
-8 0.26
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-3 2 4 9 cation
-3 4 5 19 cation
-3 8 12 13 hydrophobe
-5 2 3 9 10 11 rings
-6 14 16 17 18 20 21 rings
-6 4 5 9 10 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-43
-
-> <PUBCHEM_CONFORMER_ID>
-017C062400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5219
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.179
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270099298315393360
-10646746 165 18343019986910286528
-11582403 64 17197650950159740128
-11725454 13 17128414741666022200
-12236239 1 17676486185481589670
-12500047 106 18412261710205050348
-12553582 1 18120942964573227167
-12788726 201 18191320470383493507
-13140716 1 18122634013873082163
-13583140 156 17988912380386542674
-13878862 14 16967736261749760217
-14178342 30 18409163294811770738
-15042514 8 18265341792579623731
-16752209 62 18336540603241977247
-16945 1 18410296955977789695
-1741750 31 18341050705539413857
-18186145 218 17988651752722254952
-19049666 15 17916878932253897726
-200 152 16443336628678563142
-20510252 161 18343305906956622273
-20645477 56 18411989035326600949
-21033648 29 17418084434768628504
-21065201 7 18412266142748638118
-22112679 90 17967253117647070300
-22149856 69 17830755166827562257
-22182313 1 18265348218071705599
-22907989 373 18261670475924859525
-2334 1 18337957766830667375
-23402539 116 18341327898692310551
-23419403 2 17201056344372393809
-23493267 7 18272091569807554312
-23557571 272 18201445791486125588
-23559900 14 18200319819271370238
-23598291 2 17676499388284904748
-23845131 108 17980783553858345857
-2748010 2 18193290589584309959
-283562 15 18411418449353850699
-3091708 16 9055885076090482147
-350125 39 18194132815464857955
-469060 322 18336846250996231041
-5104073 3 18410009923582209792
-5265222 85 18198639894643597030
-559249 180 18335137541181017226
-573450 72 18260541234617589568
-59755656 520 18058177128911770761
-6049 1 17988928928568668752
-633830 44 13901637414967362720
-7615 1 17894630400397033492
-77492 1 17676205805673975764
-81228 2 18338526355944045787
-84936 182 17623566450166198817
-90525 40 18187367631471058607
-9709674 26 18272100391691843430
-9862522 239 17823689781334599741
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.41
-8.2
-3.13
-1.24
-7.6
-1.03
--0.12
--3.11
--0.42
--5.19
--0.08
-1.02
--0.62
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-871.188
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242852.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242852.sdf
deleted file mode 100644
index 0927a94403491fade4b59e31a96eff1966a72eda..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242852.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-24905185
-  -OEChem-10052115143D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    5.4936   -0.0694    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1847   -0.0939   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2731   -1.0573   -0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2360   -0.1144    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9756   -1.4084   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6512    0.9322   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3052    2.9650   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9220    2.9299   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2862   -2.0843   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3369   -0.2338   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2157    0.8643   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9030   -0.2031    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4733    0.2911   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8842   -0.1427    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1293   -0.1602    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6861   -0.0462   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2789   -0.1905    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1456   -0.1856   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2518   -0.1554   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2809   -2.9522    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1422   -2.9469   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0386   -0.1415    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3072   -0.1136    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1537    2.2538   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3336   -0.0914   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6673    1.2084   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8736   -0.0160    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7234   -1.3078   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4657    2.2699   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2592   -1.5809   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8659   -0.2035    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6288   -0.1947   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8151   -0.1421   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3477   -3.5179    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1081   -3.6696    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3923   -2.3350    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2038   -3.5124   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1544   -2.3259   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9666   -3.6641   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7963   -0.1477    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2595   -0.0934    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9927    1.1522   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3732    2.0879   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6631    1.3998   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8618   -0.8909    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8236    0.8638    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8293    0.0023    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4819   -2.1957   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0353   -1.2956   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7230   -1.4511   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3681    2.8699   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0480    2.4272    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9221    3.9411   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 52  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 24  2  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905185
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-11
-16
-17
-9
-4
-14
-19
-13
-3
-7
-8
-2
-15
-18
-6
-5
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.43
-10 0.23
-12 0.05
-13 0.11
-14 -0.15
-16 0.28
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-22 -0.15
-23 -0.3
-24 0.41
-25 0.73
-29 0.47
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-4 0.29
-40 0.15
-41 0.15
-5 -0.71
-51 0.15
-52 0.4
-53 0.4
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-3 3 6 13 cation
-3 6 7 29 cation
-3 9 20 21 hydrophobe
-4 16 26 27 28 hydrophobe
-5 3 5 10 11 13 rings
-5 4 14 15 22 23 rings
-6 12 14 15 17 18 19 rings
-6 6 7 11 13 24 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.6967
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.263
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194402424059099847
-10595046 47 18333450945956621866
-10670039 82 18334851727501074803
-11056379 131 18411415129465352571
-11089746 13 17821731641609772828
-11135926 11 16298380245546245266
-11315181 36 17894632590835440599
-11545043 162 18131067151661399355
-11796584 16 18201439121697625950
-12236239 1 17822008692321541904
-12403259 415 17703502268106845731
-12788726 201 18187361073742138267
-13583140 156 17774995774373438399
-13631057 29 16878797139782014651
-13673619 4 17917714664291698163
-13690498 29 18340483465309309303
-13782708 43 17774998024841622334
-13862211 1 15338837526502630878
-13947920 75 18259701198748512195
-14849402 71 17459204013553445316
-14856354 85 18336270127988053607
-15021287 119 14117519861112073011
-15183329 4 18338803308668320742
-1577012 14 17822009796697816648
-15876981 60 18334018302341281165
-17686467 74 18189332536676834728
-17844677 252 18342177807820860625
-18681886 176 18335979869691939496
-18927931 339 18341609352547755351
-19427546 20 18260264149398330789
-20505436 4 17968939661721508001
-20511986 3 17385995118971449973
-21033648 29 17560221579297125145
-21267235 1 18336548317794486267
-21315759 40 17458339737510524866
-21792961 116 17560807589852994534
-2297311 6 18413108385771976403
-2303208 19 17775565368572694714
-23081809 10 17822004303276513330
-23198884 109 18259989262510990546
-23522609 53 17749684982637974972
-23536379 177 18409731734271362462
-23557571 272 18272373062301744093
-23559900 14 18201434740434649829
-23569914 2 17691633010633662808
-23569943 247 16734371717897479258
-24771293 8 17386009520582103316
-25147074 1 17676757700329116202
-2838139 119 17022621966577862884
-3178227 256 16702310091548377966
-335352 9 18409722973155277061
-4073 2 18260274040355085794
-4098825 35 18338238163891945094
-4339292 15 17917135208716051359
-46194498 28 18131350856359568000
-497634 4 17821722854006543287
-504579 68 18187072966961057519
-5265222 85 18200032979601354182
-59755656 520 16443353069586487153
-7808743 9 18264769861627988377
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.18
-19.09
-2.53
-1.52
-22.81
-0.34
-0.56
--2.78
--4.51
--7.13
--0.43
-1.61
--0.44
--0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1222.374
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242853.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242853.sdf
deleted file mode 100644
index 0aaf8faefaf2f837de465d08483d35f7a8e87bdb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242853.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-24905187
-  -OEChem-10052115163D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    5.8411   -0.3028    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5245   -0.2609   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9780   -0.3997   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7179   -0.8668   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1671    1.7058   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6391    3.6071   -0.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5900   -0.1344    0.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2687    3.3559   -0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1341   -1.3741   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2329   -2.2839    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0763   -2.3254   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0709   -3.7093    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6222   -3.6459   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0531    0.9607   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7477    1.4173   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9734    0.2445   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5424    0.1449    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5578    2.7948   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0872    0.1354    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4927    0.0379    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2068    0.0593   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2393   -0.0481    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8591    3.0204   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6013   -0.0381   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4060    0.0033    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0261   -0.4123   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6688   -0.1008    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6801   -0.2378   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1180    0.8134   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2168   -0.4644    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9420   -1.6960   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0344   -0.7506   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2281   -2.1715    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4972   -2.0485    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0503   -2.4660   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6669   -1.9463   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5982   -4.4379    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0090   -3.9817    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3049   -4.4962   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7182   -3.6239   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4933    0.2026    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2808    0.0671   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7026    3.6995   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1581   -0.1033   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1703    0.0495    3.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4445    2.7762   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1755    4.3624   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6218   -0.1541    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4362    0.7955   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9096    1.7325   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1249    0.9003   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1282   -1.3154    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2518    0.4344    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1670   -0.5497   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6231   -2.5404   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2532   -1.6445   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9217   -1.9431   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24905187
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-15
-4
-57
-47
-6
-35
-13
-36
-28
-39
-26
-23
-30
-32
-34
-59
-27
-37
-11
-50
-40
-14
-3
-41
-16
-54
-5
-48
-18
-53
-31
-8
-33
-51
-25
-21
-10
-42
-38
-9
-24
-7
-49
-55
-46
-60
-44
-22
-43
-20
-12
-29
-2
-58
-45
-19
-52
-56
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.43
-14 0.11
-16 0.23
-17 0.05
-18 0.41
-19 -0.15
-2 -0.57
-21 -0.15
-22 -0.15
-23 0.47
-24 -0.15
-25 -0.15
-26 0.28
-27 -0.3
-28 0.73
-3 0.31
-4 -0.71
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-48 0.15
-5 -0.57
-6 -0.62
-7 0.29
-8 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 acceptor
-1 8 cation
-1 8 donor
-3 3 5 14 cation
-3 5 6 23 cation
-4 26 29 30 31 hydrophobe
-5 3 4 14 15 16 rings
-5 7 20 22 25 27 rings
-5 9 10 11 12 13 rings
-6 17 19 20 21 22 24 rings
-6 5 6 14 15 18 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017C05E300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.699
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.265
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270665507310338938
-10411042 1 18266177430596985551
-10595046 47 18261112972311553134
-10670039 82 18334008393603470850
-11056379 131 18410008832549765547
-11135926 11 15791729677086937474
-11315181 36 17967254212647212413
-11315621 246 18335699438386948821
-11545043 162 18202561782744855643
-11796584 16 18198624337544335654
-12082328 90 18410854352912992062
-12236239 1 17822010878818747536
-12788726 201 18187078499100819003
-13540713 4 18058147570836427817
-1361 4 18412263905277210910
-13631057 29 18335136518588183515
-13673619 4 17917150605893751651
-13690498 29 18412542145615189015
-13782708 43 17988921193427780406
-13911987 19 15213012760871891051
-14117953 113 18270954761486289751
-14294032 229 18262796239121359093
-14856354 85 18409453600415588407
-15021287 119 14477243777409788611
-15183329 4 18266465313522249580
-15250474 111 18115290190600876763
-15324884 4 17630013101588260161
-15328829 1 17676213446584598789
-15352257 5 18131074848465034966
-15461852 350 18409456886787879510
-15467298 65 18114168710284603474
-1577012 14 17749389239911236360
-15876981 60 18261399948756885629
-16989713 51 18059851826475136655
-16992828 155 17169825570915625157
-17686467 74 18262516017858055184
-18608769 82 18343865536700279182
-18927931 339 18412821417801437951
-19427546 20 18333447625963012477
-20505436 4 17751642053311259049
-21033648 29 17631995482187067592
-21315759 40 17603580812692736962
-21792961 116 17632582596580966214
-21795232 338 18341057388983371649
-21796203 349 17901418845859901091
-2303208 19 17846495954712929018
-23081809 10 17676483922286987162
-23522609 53 17750247919812034812
-23557571 272 18272370850330484541
-23559900 14 18272084933719182388
-24771293 8 17458631146984371388
-249057 25 17895203220601967892
-25223398 141 18272087214478581886
-255183 451 18050564351309790447
-3178227 256 16773802528225357766
-335352 9 18408597068895490309
-397830 11 17988069115071136034
-4073 2 18340492166480735750
-4339292 15 18058999683346439383
-437795 160 18337096935710917522
-46194498 28 18202282550516949104
-497634 4 17967246499112867415
-49967989 163 18041569138507270179
-504579 68 18114172038687765991
-5265222 85 18272372035862875270
-54039377 194 17895764023267510923
-57527293 21 17558553754040188415
-57634706 229 17842854235148638001
-58083652 198 15338825465997470930
-6673363 416 18267035010949382780
-6700243 42 17842875249621491621
-999808 66 17561370590718724150
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.34
-19.91
-3.52
-1.49
-29.36
-0.48
-0.55
--9.96
--4.35
--10.57
--0.55
-1.65
--0.41
-0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1319.727
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1242977.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1242977.sdf
deleted file mode 100644
index 12bfb5ae0fd9e9b8edaf1d0bdf097d94f5095042..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1242977.sdf
+++ /dev/null
@@ -1,416 +0,0 @@
-46929544
-  -OEChem-10052115143D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -9.6415    0.3134    0.0274 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5945    0.8092    1.8674 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3381    2.0519    0.1086 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9338    0.0469    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4155    0.3562    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5557   -0.7002   -0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6238    2.0156   -0.9781 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7748   -0.7291   -0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3595   -1.3042    1.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6695   -2.8937    0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0886   -0.8294   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1585   -0.5126   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5930   -0.1430    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2870   -1.0143   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6542    0.1740    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7215    0.3587    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9359   -0.5960    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8449    1.4330   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0068   -1.3735   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4856    1.1917   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5824   -0.2761    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0031    0.2039    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3012   -0.1033    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7287    0.5188    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1667   -1.7034   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5322   -1.2108   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3523    2.5948   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4649   -2.0109   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4427    0.7509    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4970    3.4673   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4582    0.9248    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1534    3.1350   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5984   -1.5771    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2647   -0.0388    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9200   -3.3298   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6822   -1.5480   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2634    0.5911    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1080    0.8935    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8112   -1.1702   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8550   -1.8921   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5003   -2.1015   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3811   -0.5648   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8354    1.0727    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3758   -2.3792   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5357   -1.4689   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4110    2.8362   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6464   -2.8785   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8704    4.3779   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4111    1.9277    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4447    3.7817   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8745    0.1866    3.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2859   -3.5382    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1508   -4.3774   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8436   -3.2592   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1685   -2.7435   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 32  2  0  0  0  0
-  8 24  2  0  0  0  0
-  8 33  1  0  0  0  0
-  9 33  2  0  0  0  0
-  9 34  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 52  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 24  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 34 51  1  0  0  0  0
- 35 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 35 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46929544
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-90
-22
-75
-8
-31
-98
-102
-112
-85
-35
-91
-21
-93
-49
-92
-10
-107
-42
-99
-95
-86
-52
-57
-110
-66
-67
-41
-12
-97
-81
-24
-83
-62
-100
-39
-20
-3
-63
-114
-47
-96
-115
-87
-26
-122
-104
-77
-14
-58
-38
-84
-113
-61
-65
-106
-88
-71
-76
-44
-29
-101
-103
-46
-64
-69
-28
-109
-117
-72
-59
-48
-70
-15
-105
-54
-17
-19
-94
-4
-80
-30
-118
-123
-53
-82
-51
-68
-16
-5
-74
-73
-50
-108
-111
-23
-36
-27
-18
-40
-56
-43
-55
-120
-33
-13
-119
-2
-79
-121
-11
-25
-45
-7
-34
-9
-6
-89
-32
-116
-37
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.34
-10 -0.87
-11 -0.14
-12 0.12
-13 0.08
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.09
-19 0.14
-2 -0.34
-20 0.39
-21 0.54
-22 -0.15
-23 -0.14
-24 0.31
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 1.16
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.16
-33 0.72
-34 0.16
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.17
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-6 -0.55
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-4 8 9 10 33 cation
-6 11 12 13 14 15 16 rings
-6 17 22 23 25 26 28 rings
-6 7 18 20 27 30 32 rings
-6 8 9 24 31 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02CC168800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.3861
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.87
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10391435 84 13470400094173097909
-10533779 47 18041006103123229011
-10554248 39 18260546779104072590
-11007060 377 10879994679508171751
-11135926 11 18341041957419428807
-11181472 205 18335710437851668884
-11456790 92 18259984890150589169
-11505856 67 15733498794404653988
-11719270 70 17704073988505461230
-12082328 90 18410853296604536935
-12422481 6 18269281171222574688
-13008946 170 18269833293658849640
-13782708 43 17240758501996627898
-13914758 101 18261109656254065361
-13947934 56 18411132547036296719
-14118638 360 12823027416808582915
-14347424 109 18187924023774673544
-15131766 46 17902234738795362676
-15183329 4 17775015621385839921
-15419008 47 16370996421545253381
-1577012 14 18338801229266229621
-15840311 113 17967535709616081909
-18365409 1 10879410855376355872
-19301679 30 18262790758763343826
-19841028 212 18270960147027456578
-21033648 29 16226892318769912248
-21267235 1 13334735726545601695
-21360443 126 12895064141616529892
-21781055 127 15792298073454476543
-22149856 69 16916246445531264579
-249057 25 18342466953646468697
-3044373 193 18335144206679656014
-4073 2 18338241565675420175
-4149490 64 18261118508519760179
-68570916 9 18263645246116476783
-99344 41 18342453750864454335
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-661.82
-28.91
-2.91
-1.61
-47.49
-0.55
--0.15
--1.35
--8.37
--6.11
-1.71
--1.75
-0.13
--2.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1455.938
-
-> <PUBCHEM_SHAPE_VOLUME>
-356.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1243200.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1243200.sdf
deleted file mode 100644
index 30a166776cd2261a67272cf08984a63568ca2355..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1243200.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-46929748
-  -OEChem-10052115163D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    3.0674   -0.0459    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6246   -2.5653   -1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8630    0.3048   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3826   -1.1828    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5233    1.7833   -1.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9174   -0.6816   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6880   -1.0035    1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9589   -2.7702    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5301   -2.1078   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3695   -0.9948   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9957   -0.8940    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1053   -1.9725   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0498   -3.3825   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7289   -1.1562   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2496    1.5717   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7351   -0.3241    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1715   -1.4255   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4546   -0.0774    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8376    1.3990   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4093   -3.5440    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2489   -2.4310    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1940   -1.1407   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9108    0.2074    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4915    1.0721   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8383    0.6042    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0391    2.7046   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8435    1.6949    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2142    2.5285   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4223    3.9608   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2267    2.9509    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6385    1.1515    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2469    3.2859   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0161    4.0839    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9272    2.8745   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8501   -1.4181    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5545    0.2921    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1375   -3.3521   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0851    0.3350   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4073   -4.2590   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4126   -0.3121    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9061   -0.7591    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5154   -2.0647   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0859    0.3436    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8143   -4.5366    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3083   -2.5576    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8316   -1.5587   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3257    0.8437    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5778    2.6216   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9980    0.8337    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2557    2.8327   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2582    4.8430   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6840    3.0479    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5645    2.1838    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5172    4.1694   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3133    5.0621    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1346    3.4304   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2259    0.6315    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6575   -3.3314    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2827   -2.8525   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3991   -4.4069   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0776   -3.3036   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 34  2  0  0  0  0
-  6 25  2  0  0  0  0
-  6 35  1  0  0  0  0
-  7 35  2  0  0  0  0
-  7 36  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 26  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 43  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 36  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 59  1  0  0  0  0
- 37 60  1  0  0  0  0
- 37 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46929748
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-90
-10
-127
-91
-88
-96
-139
-21
-42
-37
-124
-76
-141
-12
-9
-132
-94
-119
-14
-67
-114
-103
-155
-26
-152
-8
-167
-164
-107
-75
-23
-19
-30
-64
-110
-44
-102
-80
-4
-166
-117
-77
-136
-165
-160
-51
-65
-158
-121
-92
-97
-93
-48
-154
-72
-134
-108
-5
-133
-116
-163
-38
-111
-69
-3
-126
-128
-135
-147
-45
-140
-159
-137
-123
-101
-149
-53
-63
-115
-61
-50
-71
-58
-138
-28
-22
-60
-87
-81
-131
-7
-143
-52
-56
-39
-20
-84
-46
-148
-70
-85
-18
-6
-145
-35
-47
-79
-40
-11
-142
-33
-98
-130
-122
-57
-106
-129
-162
-13
-32
-168
-62
-34
-55
-74
-99
-78
-24
-82
-54
-151
-31
-157
-36
-43
-144
-83
-49
-112
-73
-17
-104
-100
-146
-89
-95
-105
-86
-25
-125
-153
-66
-150
-161
-29
-118
-169
-27
-15
-2
-68
-41
-120
-113
-109
-16
-156
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.17
-10 0.1
-11 0.12
-12 0.54
-13 -0.15
-14 -0.15
-15 0.1
-16 0.08
-17 -0.15
-18 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.39
-25 0.31
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.6
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.16
-35 0.72
-36 0.16
-37 0.37
-38 0.4
-39 0.15
-4 -0.55
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-6 -0.62
-7 -0.62
-8 -0.87
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-4 6 7 8 35 cation
-6 11 16 17 18 22 23 rings
-6 15 26 27 29 30 33 rings
-6 5 19 24 28 32 34 rings
-6 6 7 25 31 35 36 rings
-6 9 10 13 14 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02CC175400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-148.8622
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.097
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18411134723851122145
-10580692 12 18410293614155818214
-11475781 23 17489312949462633380
-12107183 9 18334573521432176964
-12728209 76 18342185504418053590
-14040222 275 17530694208114220636
-14856354 85 18196658613002580775
-15021287 119 17967533484464391125
-15183329 4 18334016129002854596
-15320295 44 18335711576002490149
-15419008 145 18334283271726952528
-15419008 42 17987523602052122647
-15439362 3 17910959033460328761
-1577012 14 18334583464187067428
-16067689 134 18118407245840834674
-21130935 74 18411697682421131410
-21796203 349 17470197077459557139
-21814621 53 18130781248831869730
-21927370 108 17749680683997775131
-22033318 11 18259988137240777688
-23522609 53 17823157708043689492
-23569943 247 16661742445920693754
-249057 25 18114749333979798541
-397638 26 18340205172529377129
-4144715 1 18334583476808017354
-4197921 191 18116156747407528149
-6299153 45 18335984185960096200
-9831232 110 18270405988966724398
-99344 41 18411134715092519010
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-719.82
-25.67
-5.09
-1.44
-11.55
-1.77
-0.13
--2.19
-5.92
--7.58
--1.14
-1.37
-0.85
--2.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1589.602
-
-> <PUBCHEM_SHAPE_VOLUME>
-379.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1243326.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1243326.sdf
deleted file mode 100644
index 2445975700e92963dc8666ed3e61115bd6cedf50..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1243326.sdf
+++ /dev/null
@@ -1,433 +0,0 @@
-46929857
-  -OEChem-10052115143D
-
- 61 66  0     0  0  0  0  0  0999 V2000
-   -9.2746   -3.3017    1.4115 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8921    0.3077   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4256    1.7194   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7860   -0.8828   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6428   -0.2428   -0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3826   -1.6254   -1.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2902   -0.2318    1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3414    1.0220    1.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8987    0.8210    3.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9432    1.2278   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7632    1.8885   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8983   -0.1589   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6423    1.1041   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0335   -0.9755    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1041    1.9743    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7552    3.2894   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0806    1.3636   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0858    3.3653    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9135    4.0216   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8998   -1.4562   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2622   -1.2808    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8832    1.7374   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2907    0.6353    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5894    0.6542   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2182    1.3826   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6257    0.2805    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9946   -2.2417   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3572   -2.0664    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6340   -1.3046   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3188   -0.9018   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2234   -2.5469    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6000   -0.4957    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0130   -2.5289   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7457   -0.0422   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0783   -3.3020   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7879   -2.8098   -2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1916    0.5214    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5882    0.7198    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7164    0.3597    3.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0381    1.5011    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8624    3.8429   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5509    2.4390   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9861    3.9374    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9013    5.1046   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7354   -1.2272   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5965   -0.9139    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6076    2.3043   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4389    0.3439    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9638    1.6778   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9088   -0.2834    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6693   -2.6161   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5357   -2.3042    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0291   -2.9018   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9837   -0.2551   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3506   -4.2601   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0212   -3.3743   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5123    1.1215   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5714    1.3883    3.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6771   -0.7342    3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7038    0.7163    4.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8146    0.7378    3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 13  2  0  0  0  0
-  6 30  1  0  0  0  0
-  6 36  2  0  0  0  0
-  7 32  2  0  0  0  0
-  7 37  1  0  0  0  0
-  8 37  2  0  0  0  0
-  8 38  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 14  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 32  1  0  0  0  0
- 29 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 53  1  0  0  0  0
- 34 38  2  0  0  0  0
- 34 54  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 38 57  1  0  0  0  0
- 39 59  1  0  0  0  0
- 39 60  1  0  0  0  0
- 39 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46929857
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-39
-2
-112
-51
-105
-100
-116
-69
-91
-21
-56
-36
-89
-95
-114
-26
-73
-66
-83
-81
-57
-41
-25
-37
-113
-92
-94
-68
-46
-93
-104
-87
-106
-77
-22
-45
-78
-82
-99
-61
-75
-111
-101
-12
-44
-59
-16
-29
-84
-43
-54
-90
-58
-109
-4
-23
-67
-71
-85
-96
-65
-62
-117
-64
-76
-107
-53
-32
-27
-17
-50
-63
-38
-86
-18
-35
-40
-70
-3
-30
-97
-34
-98
-13
-42
-28
-60
-47
-55
-72
-103
-52
-31
-80
-79
-5
-49
-11
-115
-88
-110
-33
-9
-6
-48
-74
-19
-108
-24
-8
-7
-20
-10
-15
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.19
-12 0.31
-13 0.41
-15 -0.15
-16 -0.15
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.17
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.6
-30 0.39
-31 0.19
-32 0.31
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.16
-37 0.72
-38 0.16
-39 0.37
-4 -0.31
-40 0.15
-41 0.15
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.31
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-3 3 5 13 cation
-4 7 8 9 37 cation
-6 10 11 15 16 18 19 rings
-6 14 20 21 27 28 31 rings
-6 17 22 23 24 25 26 rings
-6 4 5 10 11 12 13 rings
-6 6 29 30 33 35 36 rings
-6 7 8 32 34 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02CC17C100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-153.8763
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18042688480473832043
-10391435 84 18408600332321867253
-11135926 11 14923946717587411193
-11386260 185 12107788523499329606
-11409948 41 14635131431408725250
-117089 54 18263662731166098903
-12120059 9 18188757366961168926
-12758862 11 18198902509828755105
-13560911 23 18113621175216024617
-13782708 43 18343310249638076519
-13811026 1 18411983533552538543
-15183329 4 17168150018236320918
-18335252 114 12252181896506369814
-19303781 99 18115305726209541055
-19841028 212 17750520744813645441
-21130935 74 18337110047613438898
-21315759 40 16370725937047038795
-21792938 703 17676496038290055002
-21814621 53 18130224831085952984
-22149856 69 18271540705786634672
-23522609 53 17242483553857273060
-24204213 148 17676763189640790210
-335507 130 18342175600777233668
-3383291 50 18260271880155607635
-3418910 222 18412554210664847748
-394071 54 16486970688062158404
-397830 11 18201431485023947980
-4073 2 18339928099624444253
-4144715 1 18127415540550106444
-437795 51 17847055585125946874
-4461854 278 18201446916515129959
-504579 68 10809337849787211247
-5109719 28 17917421082293037568
-58083652 198 16415185750662826385
-6698420 124 17908993102428710825
-9962374 69 18265331892726998943
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.59
-30.77
-3.83
-2.33
-0.28
-0.13
-2.43
--14.17
-14.58
--8.08
--1.09
-5.12
--0.44
-6.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1693.709
-
-> <PUBCHEM_SHAPE_VOLUME>
-397.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1254007.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1254007.sdf
deleted file mode 100644
index 1ec8a3cb7076c6a45308ca65a4805a93a6c40434..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1254007.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-15949613
-  -OEChem-10052115163D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -0.4552    2.8395   -0.8279 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5018   -0.3612   -0.3542 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3654    0.5719   -1.9486 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5823    1.5836   -0.0360 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2470    0.5447    0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0088   -1.1729    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2932    0.1783    0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4671   -1.3176   -2.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3700   -0.5452   -1.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2297    0.8143    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4897    0.3387    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3769   -0.1968   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0776   -0.8219   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0021   -0.0592   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5526   -0.1924    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4492   -0.8162   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0041    0.8617    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8844    0.6127    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1484    0.7486    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7435   -0.2918    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3515    1.7106    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0772   -0.4186    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9743    1.7790   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6999   -0.3501    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1243   -0.2936   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1308   -1.1362   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8883    0.3276   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8001   -1.5148    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2258   -0.1199    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1982   -1.5256    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0361   -2.1361    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3675    0.3592   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4190    0.0148    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2728   -1.2204   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9326    1.0289    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3327    0.2345    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5376    1.8219    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9910    2.5153   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5043   -1.2746    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1308   -1.1870    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5938   -1.5158   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8319    1.2879   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5563    1.6455   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5164    1.2336   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9505   -2.0524    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1515   -2.0251    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0949   -3.0953    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 30  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 45  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15949613
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-84
-89
-22
-68
-43
-73
-81
-98
-90
-62
-96
-24
-78
-87
-85
-66
-37
-70
-76
-79
-64
-46
-77
-7
-34
-69
-67
-95
-27
-88
-39
-86
-21
-80
-97
-49
-56
-71
-65
-57
-5
-18
-93
-51
-33
-60
-11
-91
-35
-58
-20
-45
-55
-75
-48
-42
-23
-92
-72
-61
-94
-40
-63
-74
-6
-16
-82
-15
-32
-25
-50
-52
-54
-12
-53
-83
-38
-44
-59
-3
-19
-8
-29
-47
-9
-36
-26
-28
-31
-13
-10
-17
-1
-41
-30
-14
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.19
-10 -0.55
-11 -0.55
-12 -0.15
-13 0.26
-14 0.39
-15 -0.3
-16 -0.15
-17 0.26
-18 0.08
-19 0.12
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 0.19
-24 -0.15
-25 -0.14
-26 0.47
-27 -0.15
-28 -0.15
-29 0.69
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-5 -0.17
-6 -0.57
-7 0.05
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 10 donor
-1 11 donor
-1 6 acceptor
-1 7 cation
-3 8 9 26 cation
-5 7 12 13 15 16 rings
-6 18 19 21 22 23 24 rings
-6 20 25 27 28 30 31 rings
-6 8 9 12 13 14 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00F35F2D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.866
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.836
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13398627264360340627
-10076449 9 18334294270905972117
-10299344 5 18130787858332883083
-10391435 84 17822012055613212226
-10533779 1 17824835679897109268
-10533779 47 12823026351529840285
-10674148 151 17203886371085522690
-11135926 11 18040716944450408795
-11476731 38 18260552234002499710
-11524674 6 15338830985045880773
-11672396 167 17969496001985037938
-12082328 90 17531242825645756229
-12089408 11 18272934908100371962
-12144603 126 18342461426466306393
-12522641 24 17988638649484579864
-13885169 127 16558754494797817929
-13914758 101 13406791108453683156
-14068700 675 17917710214774469969
-14118638 360 18040998393910100552
-14251764 18 18413109446201572378
-14251764 46 17167864166524230083
-14344974 52 15285360656956744463
-1454969 45 18410854356828319750
-14856354 85 17489867151094615421
-150020 25 16370723725159818022
-15064986 266 17895761685886793032
-15183329 4 18187357723303520163
-15198563 99 17313940810319598213
-15301273 46 15339121230097908640
-15419008 47 16515680052658516469
-15510794 2 15195285322238885198
-1577012 14 18262237716603421472
-15849732 13 16443067200990633319
-15980000 95 18411141337495246280
-1818759 1 18131073748805356807
-20105231 36 14333412255498429284
-2026 5 18125440801204488254
-20554085 129 15285351847847458760
-21150785 3 17676204675997402014
-21360443 120 18412825772540236079
-21403212 168 10447932771668313705
-21591340 7 9223225243816246945
-21792938 703 18192144013863556563
-21792961 116 16950280680900897601
-23522609 53 18128279885353987065
-23559900 14 18040998500424829792
-23576562 1 17023746866153055831
-249057 3 16443352000171375582
-335352 9 18333449868004311179
-397830 11 15482087492894916499
-4017518 198 16487253275630305967
-4325135 7 18060420213803938558
-44880568 143 15719670957388088486
-45377200 153 17417812885393391222
-4625314 4 17346880065705930184
-5028188 123 17561079236984468509
-5219985 9 18341891887822472217
-54039377 194 18411417346032493967
-5969126 39 18334569114759438517
-6691757 9 17132119040365831763
-9953998 17 15841547483984691847
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-592.81
-32.26
-1.65
-1.48
-25.86
-0.33
--0.22
--6.98
--4.38
-0.28
--0.23
--1.52
--0.28
--3.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1313.769
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1258913.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1258913.sdf
deleted file mode 100644
index ba81a9bc0fc72d2325c2bf280065886185b9e658..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1258913.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-11847343
-  -OEChem-10052115163D
-
- 71 76  0     1  0  0  0  0  0999 V2000
-    0.6171   -0.1774    0.1301 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3726   -2.4095    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0983   -1.4434    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8664    2.7645   -2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5624    1.3454    1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5872   -0.0870   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1309   -0.9125    0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3947    2.8184   -2.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4111    1.3116   -0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9607    2.8212   -2.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6489    2.3102    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2194    0.9215    2.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1880    3.1395    2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2512    2.2257    3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9380    0.2277    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7666   -0.7522    0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
-    6.1463   -1.9193   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9438   -1.8199   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6858   -3.0558    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3015   -0.4941    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4854   -0.4306    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0165   -2.3605    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2065    0.3018   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2927   -2.8942   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0348   -4.1300   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4630   -0.9864    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0720   -2.8130    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0226   -0.2342    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8383   -4.0493   -2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3357    1.3764   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0377    1.8395   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0299    1.1181   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1250    0.4466   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8142   -0.2397    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1632    1.7641   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8364    1.1006   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0190    1.1217   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7083    0.4355    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6573    1.8191   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5992    1.8159    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7924    2.9291    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9607    0.2241    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2276    0.4646    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0340    3.4727    3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6428    4.0300    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2525    2.6751    3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6020    2.0694    4.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8136   -0.3022    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2304    0.6183   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5000   -1.1784    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7337    0.6759   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5380   -0.9273   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8451   -3.1274    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5330    0.6644    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7818   -0.7710   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1710   -2.8721    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0283   -2.6460    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1437   -2.8300   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4605   -5.0291   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2741   -0.5686    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4885   -0.7252    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0679   -3.9047    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8746   -2.4063    3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1112   -4.8852   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2479    1.8268   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0456    0.4588   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7215   -0.7460    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1138    1.6386   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8026    0.4414    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8652    3.5263   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3769    0.4815   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 39  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 70  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 71  1  0  0  0  0
- 10 35  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 53  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 23 30  2  0  0  0  0
- 24 29  2  0  0  0  0
- 24 58  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 34  1  0  0  0  0
- 29 64  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 65  1  0  0  0  0
- 31 32  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 66  1  0  0  0  0
- 34 38  2  0  0  0  0
- 34 67  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 38  1  0  0  0  0
- 36 39  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11847343
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-5
-18
-17
-6
-15
-37
-45
-19
-40
-3
-12
-34
-26
-2
-41
-39
-30
-29
-10
-11
-24
-25
-22
-21
-27
-9
-23
-28
-4
-31
-33
-7
-43
-32
-42
-13
-8
-36
-16
-44
-35
-38
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.11
-10 -0.71
-11 0.27
-12 0.27
-15 0.27
-16 0.44
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.56
-20 0.71
-21 0.37
-22 0.37
-23 -0.05
-24 -0.15
-25 -0.15
-26 0.28
-27 0.28
-28 0.1
-29 -0.15
-3 -0.57
-30 -0.16
-31 -0.05
-32 0.08
-33 -0.15
-34 -0.15
-35 0.34
-36 0.09
-37 -0.15
-38 -0.15
-39 0.54
-4 -0.57
-5 -0.81
-51 0.37
-52 0.15
-53 0.15
-58 0.15
-59 0.15
-6 -0.73
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.84
-70 0.27
-71 0.37
-8 0.21
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 cation
-1 8 donor
-1 9 donor
-5 1 23 30 31 32 rings
-5 5 11 12 13 14 rings
-5 8 10 31 32 35 rings
-6 17 18 19 24 25 29 rings
-6 2 7 21 22 26 27 rings
-6 28 33 34 36 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-19
-
-> <PUBCHEM_CONFORMER_ID>
-00B4C6AF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.6945
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.23
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 14273455877893068696
-10533779 47 18341059566747938443
-10625338 131 12751232597945347487
-11409948 8 18188201126475008728
-11411753 29 18200029530816656564
-11411753 3 18191853545246674140
-11607047 74 18042984240590689636
-11828532 37 18334854962656070670
-12120059 9 18043226033815373087
-12758862 56 17675929777392049573
-13782708 43 18269267955502236190
-15145343 55 16950287312146235258
-15392192 104 18335984276819547724
-15400415 2 16597286647576241341
-15510800 12 18335428941837627647
-16067689 302 18188215393570051469
-16991971 28 18113910342462844831
-19315958 150 18202282537220447650
-19841028 212 17676773188593277033
-2026 5 18261397698537172895
-21130935 74 18116143390153773792
-212700 22 18115025320991092571
-21362857 166 17313384458016600530
-21781055 127 14261345861451995014
-21814621 53 18199458883912705712
-22002106 203 18115863178768295315
-22149856 69 18336832996015440081
-23522609 53 15768912706272042956
-25242607 90 18113899416683157105
-255183 451 17822301197265334845
-2747138 104 18334292037486165477
-3383291 50 17894911850099800003
-44426699 153 18343867727370600872
-57359948 33 11455887006312916120
-58083652 198 17274240769729702152
-9962374 69 17750232672799043765
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-758.96
-36.4
-4.33
-2.82
-64.78
-2.95
-0.81
-22.46
-22.92
--11.11
--0.33
--2.07
--1.65
-12.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1644.214
-
-> <PUBCHEM_SHAPE_VOLUME>
-417.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL125898.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL125898.sdf
deleted file mode 100644
index d113a29e61aaa30b0df28ef5a26564403e924ea5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL125898.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-10231458
-  -OEChem-10052115163D
-
- 81 85  0     0  0  0  0  0  0999 V2000
-   -7.0905   -4.2069   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0632    1.6562    0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3601    1.3392    2.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0948    1.0078    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8374   -1.1543   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2315    0.9787   -0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4437    0.3520    1.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3905   -1.5233    0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4566    1.5204   -2.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5088   -0.7803    1.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7827    1.9307   -2.9046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9224    2.0535    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0225   -0.2323   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6117    1.5022    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6874   -0.7341    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8038    1.3010   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9288   -0.5142    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5553   -2.4891    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4745   -2.2238   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1100    1.3774   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2712    0.7600    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0149   -3.5380   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8895   -3.2798   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8224    0.3673    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0484    1.3368   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0947    1.7054   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4479    1.1439    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7582    1.5604    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4141    1.7912   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7743    1.2365    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4808    1.8264   -3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8656   -0.8758    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3810   -2.0976    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6852    0.2521    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7159   -2.1914    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0202    0.1584    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0238    0.6813    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5355   -1.0634    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2500   -0.3339   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3365    0.6198   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7306   -1.2203   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6639    2.5131   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2165    2.8369    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7831   -0.0002   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3800   -1.0259   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8674    1.1599    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1998    2.2918    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9302   -1.0643    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3005   -1.6006    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1905   -0.2597    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8106   -0.8818    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7083   -1.9804    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1423   -2.9823    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0714   -1.5292   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1438   -2.7119    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6487    1.4945    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0720    0.5897   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4413   -4.2915    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3471   -3.0925   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2853   -2.8265   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6970   -3.8435   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6889    0.6167   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3353    2.2598   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6514    0.8872    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1637    2.0804   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9974   -1.6534    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2361    2.0090   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7530   -2.9841    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3461    1.2332    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1118   -3.1453   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6455    1.0455    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5451   -0.2641    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3060    1.5041    3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4605    0.5353    4.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4133    0.2645   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1957    0.0661   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6814    1.2648   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9725    1.2539   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9292   -1.8922   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0575   -0.6257   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5620   -1.8562   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 30  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 66  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 31  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 54  1  0  0  0  0
- 19 55  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 22 59  1  0  0  0  0
- 23 60  1  0  0  0  0
- 23 61  1  0  0  0  0
- 25 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 64  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 65  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 68  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 69  1  0  0  0  0
- 35 38  2  0  0  0  0
- 35 70  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 71  1  0  0  0  0
- 37 72  1  0  0  0  0
- 37 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 75  1  0  0  0  0
- 40 76  1  0  0  0  0
- 40 77  1  0  0  0  0
- 40 78  1  0  0  0  0
- 41 79  1  0  0  0  0
- 41 80  1  0  0  0  0
- 41 81  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10231458
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-10
-9
-1
-13
-6
-2
-12
-8
-4
-11
-7
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.56
-10 -0.55
-11 -0.62
-12 0.37
-13 0.37
-14 0.3
-15 0.3
-16 0.41
-17 0.27
-18 0.27
-19 0.27
-2 -0.36
-22 0.28
-23 0.28
-24 0.69
-25 0.28
-26 0.31
-27 -0.15
-28 0.08
-29 -0.15
-3 -0.57
-30 0.08
-31 0.47
-32 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.28
-38 0.08
-39 0.28
-4 -0.36
-5 -0.36
-6 -0.84
-64 0.15
-65 0.15
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-8 -0.81
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 8 cation
-3 39 40 41 hydrophobe
-3 6 9 16 cation
-3 9 11 31 cation
-6 1 8 18 19 22 23 rings
-6 20 26 27 28 29 30 rings
-6 32 33 34 35 36 38 rings
-6 6 7 12 13 14 15 rings
-6 9 11 16 20 26 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009C1EA20000000A
-
-> <PUBCHEM_MMFF94_ENERGY>
-151.0028
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.304
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18333732403257792832
-10372059 70 9439413414560924038
-11135609 99 18271523187052806391
-11456790 92 12967123938893409730
-11621639 183 17059226826455123761
-12013929 2 17917424282217960489
-13347071 3 18338229492338170515
-13383668 251 18263066864172020392
-13947947 19 17022913358037883163
-14415361 349 17967250888295754603
-14856354 85 18343865489703441812
-15183329 4 17059762331572387864
-15289351 153 10231754474589558391
-15392192 29 17749398074833239443
-15776043 110 16845570877558497810
-16989713 51 18113887261566922831
-16993089 31 18272369746112563182
-17324776 126 17125054871210400647
-17686467 74 17313109661112336276
-19611394 137 17775000237313678473
-20105231 36 17846497020260619878
-21223535 225 9295289448109712619
-21781055 127 13254524214326612336
-21867018 265 18334015007890257475
-23389318 12 16877659067747696714
-397638 5 8502653710585051598
-4339292 15 17967802848028816938
-45377200 153 18410574002632865314
-4625314 4 18335976528529740621
-4756326 101 11963394064017323046
-5028188 123 18407759231474772276
-5381727 24 13182727148852791349
-6058803 2 15216644288912767728
-9962374 69 17967534593035257372
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-784.53
-37.16
-3.25
-2.51
-71.05
-3.36
-0.53
-25.47
-10.24
--8.52
-1.26
-0.03
--1.29
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1664.904
-
-> <PUBCHEM_SHAPE_VOLUME>
-435.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1270230.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1270230.sdf
deleted file mode 100644
index 95310c998513fc32d67b1d2453917de92a5811f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1270230.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-24809764
-  -OEChem-10052115163D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -3.1794   -2.1269   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1777    0.4311   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8388    1.0656   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6430   -3.8293    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1746    0.4726    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5026    2.7206   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0687   -0.1386   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9075   -1.5066    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1322   -0.5525   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4850   -1.7684    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2658    0.6668    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5430   -0.2506   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8422    1.0582    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8465    1.0544   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9736   -2.4682    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4941   -1.2504    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9992    1.8372    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0036    1.8334   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5800    2.2249    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8069   -0.8255    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1548    1.3521   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3648    1.4251   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9633   -2.7383    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4021    0.7640    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4099    0.7573   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2611   -2.3073    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4481    2.1419    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4560    2.1351   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4809    2.8313    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6245   -1.5386    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6875   -4.1689    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3725   -4.5347    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4778    2.9856   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7720    3.4188   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 25  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24809764
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-36
-25
-23
-26
-24
-4
-31
-32
-5
-15
-29
-35
-16
-3
-18
-6
-30
-33
-14
-27
-17
-12
-28
-2
-19
-21
-10
-8
-11
-13
-20
-22
-9
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.15
-11 0.05
-12 0.36
-13 -0.15
-14 -0.15
-15 0.72
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 0.16
-21 0.72
-22 0.27
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.37
-32 0.37
-33 0.4
-34 0.4
-4 -0.8
-5 -0.62
-6 -0.9
-7 -0.2
-8 -0.09
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 6 donor
-4 3 5 6 21 cation
-5 2 7 8 9 10 rings
-6 11 13 14 17 18 19 rings
-6 3 5 12 16 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-017A912400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.248
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18334573551122544572
-11405975 8 18409727361889244914
-11725454 13 17024571310562679565
-12107183 9 18264200310789478882
-12236239 1 17702939207107169293
-12390115 104 18340784696544718185
-12596602 18 14273752728415356276
-12633257 1 18336255752911225114
-12788726 201 18194104438263168267
-12969540 114 18116134611436007669
-13140716 1 18408324371887927298
-13583140 156 17313103021087316881
-13675066 3 17676494912675812976
-14787075 74 18202563965442803825
-14790565 3 18268717104034779465
-14848178 96 18341887520083507232
-15196674 1 18410574020207612676
-15342168 16 18339931407282531445
-1741750 31 18413107251383690995
-17834072 32 18410576154115411752
-18186145 218 18340491075732725956
-20286276 3 18337679715069914382
-204376 136 18337955576275871219
-20510252 161 18340769359380307595
-20602899 9 15410605999963126591
-20645477 56 18333734585005973860
-21033648 144 18411688903376142268
-21033648 29 18189602878629186284
-21033650 10 16844189865116058048
-21065198 57 18410856581779478670
-21236236 1 18412544327896581063
-21524375 3 18129657483439279183
-21756936 100 17489036959316915841
-22079108 93 18271812298476263657
-22182937 141 18412830213287597217
-22224240 67 18337682915221074369
-22950370 63 9150875205439355461
-23227448 37 18409729581701677701
-23402539 116 18059005086341080476
-23557571 272 18200042853435255326
-23558518 356 18115874177456723722
-23559900 14 18272371928599533774
-283562 15 18191862546828161163
-335352 9 18338798897695119382
-350125 39 18339084916425300185
-4214541 1 18410856581589464166
-474 4 18198905812335929777
-5104073 3 18335696178997258600
-559249 180 18337103485035493922
-59755656 520 18411139091616545543
-633830 44 17914622657326987261
-9709674 26 18342462560427791638
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-10.44
-3.21
-0.89
-7.42
-2.08
-0
--7.37
-0
--1.6
-0
--1.05
--0.38
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-890.565
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1270399.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1270399.sdf
deleted file mode 100644
index 26ed8fcc434cd88f212dd878acc9d3e62e426595..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1270399.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-46868971
-  -OEChem-10052115163D
-
- 57 61  0     1  0  0  0  0  0999 V2000
-    1.7202   -3.5413    0.2769 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1349    1.8161    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4977    0.2324   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1926   -2.9571   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5013   -2.0096    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5748    0.0548   -0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8662    0.1774   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4131   -2.0368    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0367    1.3511    0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6156    2.0456   -0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6750    0.9477   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7034   -0.1215    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9367    2.1945   -0.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.9833    1.1454    1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2270   -0.9610   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
-    7.1899    2.9235   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2665    0.8071    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0154   -1.7115   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0687   -0.5729   -2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6941   -1.1833   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8304   -2.1230   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3420   -0.9409   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7593   -1.0190    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8384   -0.3014    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0497    1.2120   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7274    1.2466   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7129   -1.5943    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0631    0.5079    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0824    2.4678   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1437    0.4177    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4094    1.5261   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5226    1.3036   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5558    0.2917   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8188   -0.5989    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5467   -0.8192    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0869    2.8876   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1251    1.8291    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0898   -1.6427   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0739    2.2824   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3748    3.8016    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0973    3.2519   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1505    0.1660    3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4152    0.2999    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4813    1.7190    3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3841    0.2735   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6497   -1.4101   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0245   -0.3316   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4449   -0.1847   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9513   -2.8332    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7015    2.0560   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4891   -2.2376    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6191    2.2285   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8015    3.2768   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3050    2.8437   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3589   -0.2089    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8534    1.9101   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9485    1.5667    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 31  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 48  1  0  0  0  0
- 22 23  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46868971
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-132
-42
-18
-62
-72
-66
-123
-79
-111
-38
-68
-5
-54
-121
-28
-100
-3
-50
-151
-30
-24
-122
-77
-15
-147
-60
-104
-63
-84
-139
-23
-9
-11
-48
-120
-40
-106
-129
-6
-114
-59
-90
-41
-4
-118
-7
-69
-130
-74
-108
-12
-43
-117
-119
-124
-150
-126
-116
-142
-135
-14
-75
-17
-146
-55
-110
-131
-83
-67
-27
-93
-95
-153
-61
-155
-25
-32
-44
-73
-94
-98
-145
-141
-88
-137
-140
-148
-102
-35
-103
-91
-65
-21
-82
-105
-156
-33
-13
-87
-92
-152
-19
-86
-8
-53
-85
-29
-58
-2
-96
-138
-31
-127
-16
-10
-34
-57
-128
-101
-39
-51
-80
-22
-154
-112
-89
-109
-78
-46
-70
-64
-45
-149
-37
-81
-36
-52
-26
-20
-125
-144
-136
-97
-113
-133
-47
-99
-143
-49
-134
-56
-76
-71
-107
-115
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 0.18
-10 -0.71
-11 0.27
-12 0.27
-13 0.28
-14 0.28
-15 0.45
-18 0.11
-2 -0.56
-20 -0.15
-21 0.12
-22 0.58
-23 0.1
-24 -0.15
-25 -0.18
-26 0.03
-27 0.08
-29 0.14
-3 -0.81
-30 -0.3
-31 0.14
-4 -0.51
-48 0.15
-49 0.4
-5 -0.53
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-57 0.27
-6 0.33
-7 -0.62
-8 -0.57
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 2 acceptor
-1 3 cation
-1 4 acceptor
-1 5 donor
-1 9 donor
-3 5 7 22 cation
-3 6 8 23 cation
-5 1 4 18 20 21 rings
-5 6 8 23 24 27 rings
-5 9 10 28 30 31 rings
-6 2 3 11 12 13 14 rings
-6 6 7 22 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02CB29EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.2008
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.125
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040157322864155921
-10939801 23 17968942019474911500
-11181472 205 16700347305074898889
-11211813 74 18341331081706538821
-11991303 11 14620502425107541557
-12539765 74 17345765067185591191
-13383668 362 18186795838534410514
-13402501 40 18340488971578851308
-1361 4 8645895869006185705
-14004852 352 17489295442896789825
-14294032 229 18269270334592734950
-14461889 52 18186811287763356283
-14849402 71 18271814519338866033
-15183329 4 14261639438486249504
-18335252 114 16845297138208186204
-19301679 30 12396291539267756398
-20397935 70 13190341262347355890
-20511986 3 18335135363637944687
-21033648 29 18270110331906943592
-21130935 74 18263371309372191579
-21792934 111 18042399132910815341
-22149856 69 18116733837242353833
-23559900 14 18044934567479761974
-24771293 8 18409166645139631909
-34797466 226 17417818301251510199
-3918712 181 18341894134407093688
-394071 54 18202290203373165113
-4073 2 18334582364860147139
-4093350 32 17489874808330351013
-4169191 19 18411702084878725449
-4330586 98 7996847700453570800
-44249763 50 17916853729248810655
-44317340 157 18060136518403216566
-504579 68 14908184152892097501
-5104073 3 18116715110588662603
-5109719 28 18337402624869412185
-5718773 13 9151185237690540552
-59682541 52 16128665137088998356
-7808743 9 18193274324986083158
-9849439 229 18335422404712643470
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.1
-21.44
-3.27
-1.77
-16.96
-1.13
-0.81
--17.02
-5.11
--2.75
--0.3
--3.65
--0.53
-1.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1284.061
-
-> <PUBCHEM_SHAPE_VOLUME>
-333.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1270795.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1270795.sdf
deleted file mode 100644
index 28990e6cdec830ffb74163dc279da4aa18b19dfd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1270795.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-25094210
-  -OEChem-10052115163D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    0.2765   -3.3738   -0.5150 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5955    2.1693    0.1883 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4978    0.1247   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8454    2.2389    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9830    1.3652    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1089   -0.7832   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1901    0.2430   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8791   -0.9574    0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8396    1.0779    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6467    0.8569    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4491    0.9987    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9125    0.5087   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0340    0.3751    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2618   -1.2234   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2184    2.1569    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0199   -1.6525   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1205    1.0782   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5607   -0.8708    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3309    1.0231    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8879   -0.2259   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3090   -0.1325   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2311   -1.2767   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2086   -3.7203    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1113   -1.8862   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8232    3.0446    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7732    2.3525    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2331    2.0739   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0571   -1.7215    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3720   -1.1652   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1565    0.4265   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8514   -1.1515   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8918   -1.3641    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6862   -2.2210   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1656   -3.1915    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6380   -3.4268    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4101   -4.7933    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 21  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25094210
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-15
-9
-6
-16
-19
-8
-4
-7
-3
-11
-12
-5
-13
-20
-2
-18
-10
-14
-21
-26
-24
-22
-25
-27
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.33
-10 -0.15
-11 0.1
-12 0.58
-14 -0.18
-15 0.08
-16 0.27
-17 -0.3
-18 0.14
-19 0.12
-2 0.18
-20 -0.15
-21 0.11
-22 0.18
-23 0.23
-24 0.15
-25 0.15
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 0.33
-30 0.27
-4 -0.57
-5 -0.53
-6 -0.62
-7 0.3
-8 -0.71
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 23 hydrophobe
-1 5 donor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-3 3 4 11 cation
-3 5 6 12 cation
-5 2 9 19 20 21 rings
-5 3 4 10 11 15 rings
-5 7 8 13 17 18 rings
-6 3 6 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017EE84200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.7515
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.973
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18337944706262875968
-10050765 1 18122907521812169341
-10090160 65 18335137600819559455
-10906281 52 18189074061181260145
-1100329 8 18268147745899708473
-11488393 25 17630061368140835678
-11719270 70 18411130312424044787
-11963148 33 18261948648410323211
-12166972 35 18113060445502239556
-12236239 1 18040152924733385140
-12592029 89 18409728422403509626
-13140716 1 18195815291677862561
-13533116 47 17846781793803426664
-13862211 1 18342455967441254959
-14251764 18 18413669111386044880
-14787075 74 18273213123017621529
-14790565 3 18411985788384319633
-14866123 147 18339920544883452618
-15042514 8 18266743660945617423
-15131766 46 16155694582254682204
-15196674 1 18411981398758502764
-15849732 13 18040156240732741052
-15927050 60 18409727383006456851
-18681886 176 18336261335820681528
-19489759 90 17240481407992125373
-19591789 44 18267583696656257419
-20028762 73 18273494576498890974
-20197701 30 18409164424314413902
-20465049 17 18336268955915662410
-20832881 197 17775284979985515425
-21236236 1 18343586205508523761
-21267235 1 18412833469247282396
-21521721 280 18271531999851145889
-21682296 61 18057616377849846926
-21781051 124 18117019816717039842
-21859007 373 17970322889999223636
-23366157 5 17971763159440534818
-23402539 116 18272646883092871669
-23559900 14 18335978705787678193
-283562 15 18343024350471017849
-3004659 81 18408324376768268404
-3178227 256 18339372958528241721
-335352 9 18411983560076547454
-3383291 50 18412260606779225090
-34934 24 18412822470099911447
-350125 39 18411136914004822732
-3545911 37 18341612655435764288
-38695281 34 18202845443881746967
-474229 33 18411982472658419943
-5104073 3 18341894043785038768
-5486654 2 18340772627713035813
-59755656 215 18411422774069556334
-6138700 20 18338238168012962422
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.16
-13.73
-3.18
-0.7
-0.64
-2.88
--0.03
--2.88
-0.65
-1.49
--0.4
-0.01
-0.23
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-958.211
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271480.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271480.sdf
deleted file mode 100644
index 3f32d1a6af2291159393069a2f11278fcf33666d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271480.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-50899556
-  -OEChem-10052115163D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-   -9.9852    2.1067    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6268   -1.4906   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9977    3.2324    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5233    0.7053    0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2002   -1.8445   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9579    0.5454   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1685   -2.7970    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2570    1.1105    0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5527    0.6654    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1502    0.9049   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7223   -0.5171    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3834    1.9448    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9895    2.1792   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3769   -0.2840   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2622   -1.3685   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4843   -1.1216   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9798   -0.9925   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7471   -0.5631   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1127   -0.7235    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8219   -2.0380   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4924   -2.3337    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6430   -0.2799   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1035   -2.2102    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2542   -0.1565   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1242    0.3510    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6774    0.3323   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3099   -2.1105    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2849    0.1418    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9231    1.6440   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8532    2.6070   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1345    2.3602    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2088   -0.2026    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0885    0.5791    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3991    1.0031   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7945    0.0513   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2469   -1.3662   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5155   -0.8278    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7774    2.8285    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1885    1.8900    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5049    2.2977   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3695    3.0707   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4981   -0.0035   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8686    0.5293    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4983   -3.0726   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9701   -3.1816    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2025    0.4760   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5378   -2.9718    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8015    0.6889   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0258    1.2205   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2372   -2.6648    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5353   -0.7784    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0056    1.8280   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1099    0.8876    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7085    3.5662   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 27  2  0  0  0  0
-  8 28  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-50899556
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-40
-24
-12
-13
-2
-25
-9
-31
-34
-21
-39
-27
-20
-35
-23
-19
-26
-3
-36
-14
-41
-33
-45
-44
-11
-29
-8
-28
-18
-6
-10
-15
-17
-37
-4
-30
-22
-42
-7
-32
-16
-5
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.28
-15 0.08
-16 0.03
-17 -0.01
-18 -0.03
-19 -0.05
-2 -0.36
-20 -0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.05
-26 0.38
-27 0.14
-28 -0.04
-29 -0.15
-3 -0.57
-30 -0.14
-31 0.62
-4 -0.81
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.06
-5 0.6
-50 0.15
-51 0.15
-52 0.15
-53 0.37
-54 0.15
-6 -0.58
-7 -0.71
-8 -0.54
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-5 5 7 18 19 27 rings
-6 1 4 9 10 12 13 rings
-6 15 16 21 22 23 24 rings
-6 5 6 17 18 20 26 rings
-6 8 25 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0308AA6400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.267
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.027
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967250905453816026
-10066227 49 9583520915035300613
-10533779 47 16877929518244875648
-10625338 86 18040428859830265821
-11181472 205 17774732952318186395
-11211813 74 18342739611461112396
-11386260 185 14333118706778007786
-11578821 258 18342176666109458169
-11607047 141 17896311429776337082
-12539745 222 12107778602604566879
-12539765 74 18202006499614818951
-13553643 46 18335416829771922293
-13974486 7 10302169390838306204
-14617042 71 18409732893649444572
-14849402 71 18412828006228710833
-15198563 99 13829860076230789419
-15461852 350 16916779704981722591
-15690457 1 8142089749648767668
-1577012 14 18342452651938044847
-15840311 113 18410015416740028966
-16991971 28 11095880471722769351
-1754908 1 15864074282393827057
-1818759 1 10953736686014342297
-19302320 297 17967252035816965700
-19315958 150 18410295795846386215
-195137 175 18131913763246635135
-2026 5 8862675598101536720
-20771845 140 14706924038944440930
-21792934 111 17821727204364984295
-21895431 317 9799426498813276628
-23569943 247 10735064722539512004
-23576562 1 15840687717563487897
-24771293 8 18260829332471047815
-3633792 109 18272375252345188034
-3711267 37 18342750602472892441
-4073 2 18260832643427427594
-4340502 62 16950555615523878250
-4403749 210 18410016576614236339
-44280117 145 18200590411365981527
-4760202 170 17489583502896732472
-54039377 194 8646774391407127289
-59682541 35 17821736027182566059
-6081469 158 12103846748110555243
-636775 72 18410011010541932833
-6698420 124 18334864870913897683
-9953998 17 17530966904373196915
-9962374 69 9079112242136921668
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.45
-34.82
-3.07
-0.92
-40.56
-0.67
--0.08
-35.38
--5.54
--3.47
--0.08
-1.49
-0.29
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1302.266
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271532.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271532.sdf
deleted file mode 100644
index 78d2357ea67e334c44d9dd645a305bdd3fc4753e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271532.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-52945752
-  -OEChem-10052115143D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-   -9.5472    1.7371    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9768   -1.5264   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0057    0.4906    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8558   -1.3987    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4677    0.9717   -0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8802   -2.2897    0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7058    2.8254    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7065    1.9303    0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0367    0.3929    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6362    0.6449   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1316   -0.6802    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9440    1.6187    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5521    1.8656   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7991   -0.3684   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6224   -1.3208   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1347   -0.9037   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5879   -0.6849   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3230   -0.0861    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6956   -0.1622    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4922   -1.6765   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7986   -2.2338    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0677   -0.1993   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4202   -2.0252    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6892    0.0093   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2030    0.6802   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6674    0.9038    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9773   -1.5344    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4645    2.2619    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0660    0.7583    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5737    0.3400    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6376   -0.5144    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8881    0.7851   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2256   -0.2477   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6005   -1.5622   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9119   -0.9726    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7485    1.5183    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3946    2.5390    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9888    2.7941   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0684    1.9474   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9314   -0.1010   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3446    0.4771    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2326   -2.7290   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2262   -3.1070    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6694    0.5182   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1882   -2.7480    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2863    0.8783   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4983    1.5266   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9350   -2.0332    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5757    2.8745    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6568   -0.1461    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9422    3.8097    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 27  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52945752
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-12
-59
-19
-48
-68
-34
-11
-29
-36
-75
-70
-60
-25
-35
-65
-28
-50
-46
-26
-2
-39
-78
-44
-3
-16
-74
-66
-32
-72
-79
-55
-14
-67
-57
-24
-8
-38
-31
-73
-41
-9
-71
-33
-18
-10
-61
-76
-15
-54
-45
-40
-42
-56
-5
-51
-17
-47
-63
-62
-21
-7
-52
-30
-13
-53
-58
-49
-37
-43
-27
-23
-64
-22
-4
-69
-6
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.56
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.28
-15 0.08
-16 0.03
-17 -0.01
-18 -0.03
-2 -0.36
-20 -0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.38
-27 0.14
-28 -0.3
-29 0.14
-3 -0.81
-4 0.6
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.06
-48 0.15
-49 0.15
-5 -0.58
-50 0.15
-51 0.27
-6 -0.71
-7 0.3
-8 -0.71
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-5 4 6 18 19 27 rings
-5 7 8 26 28 29 rings
-6 1 3 9 10 12 13 rings
-6 15 16 21 22 23 24 rings
-6 4 5 17 18 20 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0327E35800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.3231
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.028
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967812739438420377
-10066227 49 9295296036130686165
-10411042 1 18050566237254665950
-11181472 205 17703238316575603610
-11315181 36 18201719558040817275
-11386260 185 14189567568362334346
-11578821 258 18342458145307335121
-11607047 141 17822844270468845298
-12539765 74 18201444670352358862
-13553643 46 18334009476078492533
-13668630 136 11383830463893271027
-14617042 71 18335986471511101356
-14849402 71 18341333370586510793
-15183329 4 16845575305738416667
-15198563 99 13758085056591516163
-15461852 350 16988556936296999263
-155225 1 18271807905146914225
-15706992 2 18270975608729269777
-1577012 14 18413383250625668239
-15840311 113 18410015429777794716
-16989713 51 16772939463664806631
-1754908 1 15863790612493733785
-1754911 235 17918275363476612324
-1818759 1 11530477813967484624
-19315958 150 18409733954263520134
-195137 175 18131913771683627869
-2026 5 9295298235428508201
-20771845 140 14707202224176766864
-22149856 69 15430310274645348105
-22224240 67 17967816038058213235
-23524908 199 17703801293549036606
-23576562 1 15984239964196826665
-24771293 8 18260546757829780511
-306946 40 17385994050368203637
-3178227 256 16226049998082922607
-33532 11 8790886280715769993
-3633792 109 18273219690450203330
-3711267 37 18341344331359121249
-4073 2 18261113019003247786
-4169191 19 18273497854222919401
-4516262 110 18336538319369259735
-4760202 170 16629957859166055032
-54039377 194 9223223049905694857
-5758199 1 18334013891552123379
-59682541 35 17894636959376155097
-6081469 158 12391516377569000760
-636775 72 18409730635098039849
-9953998 17 17675926517373884043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.18
-32.4
-2.47
-0.88
-32.37
-0.35
--0.06
-26.4
--4.07
--2.45
--0.18
-1.85
-0.17
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1218.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271533.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271533.sdf
deleted file mode 100644
index 86ef394bb886848f6d2121c75787f22b262ec5c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271533.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-52945753
-  -OEChem-10052115163D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-   -9.9041   -2.0380    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5302    1.5478    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4331   -0.7013   -0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3001    1.8329   -0.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0454   -0.5248    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2735    2.7641   -0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9752   -2.4600    0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9994   -3.5398   -1.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4542   -0.8097   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0710   -0.7060    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6259    0.5031   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2917   -2.0664   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9166   -1.9659    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2868    0.3642    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1660    1.4166    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3890    1.1512    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0747    1.0126    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8404    0.5622    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2073    0.7074   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9224    2.0369   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3863    2.2746   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5572    0.4260    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9979    2.1418   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1687    0.2933    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1440   -0.3660    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7657   -0.3022    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4117    2.0752   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1143   -1.4393   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0882   -0.3384    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0431   -2.4519   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9734   -1.4003    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9820   -0.8694   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1070    0.0729   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3265   -0.6916    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7129    0.1771    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1497    1.4117   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4096    0.6600   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0909   -2.1162   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6884   -2.9771   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3000   -2.8728    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4400   -1.9421    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7785   -0.5202   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4175    0.2394    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6040    3.0628   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8560    3.0453   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1246   -0.2410    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4243    2.8163   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7242   -0.4709    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1095   -1.1764    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3451    2.6082   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3915   -1.4835   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1435    0.4796    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7288   -1.4270    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6759   -4.2802   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1123   -3.7747   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 27  2  0  0  0  0
-  7 30  2  0  0  0  0
-  7 31  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 54  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 31 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52945753
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-24
-4
-27
-52
-37
-31
-6
-56
-20
-25
-41
-45
-21
-35
-53
-17
-46
-51
-47
-28
-14
-42
-58
-10
-26
-55
-7
-50
-3
-34
-39
-38
-44
-49
-23
-54
-32
-48
-16
-11
-12
-40
-36
-22
-29
-8
-19
-33
-2
-57
-15
-9
-30
-43
-13
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.28
-15 0.08
-16 0.03
-17 -0.01
-18 -0.03
-19 -0.05
-2 -0.36
-20 -0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.05
-26 0.38
-27 0.14
-28 -0.15
-29 -0.15
-3 -0.81
-30 0.41
-31 0.16
-4 0.6
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.06
-5 -0.58
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-6 -0.71
-7 -0.62
-8 -0.9
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-3 7 8 30 cation
-5 4 6 18 19 27 rings
-6 1 3 9 10 12 13 rings
-6 15 16 21 22 23 24 rings
-6 4 5 17 18 20 26 rings
-6 7 25 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0327E35900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.0106
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12391511983748923781
-10066227 49 18411700976428724271
-10299344 5 18131355250274167729
-11211813 74 8935002568461808170
-11386260 185 16660651790409935044
-11408170 108 18342745100957285627
-11456790 92 17132112424834133368
-11497681 19 18409165485550955885
-11607047 141 12966588408549322532
-11672396 43 18334019380393610197
-12082328 90 18408599263360372269
-12089408 11 18272654571902177673
-13553643 46 10159711174752262011
-13668630 136 18334574629454708965
-13692114 37 18408599280081727994
-13782708 43 18333735693630080720
-13811026 1 18335139795679937291
-13974486 7 18048875196708243802
-14537116 161 13984665858770732030
-14617042 71 10591752212823730690
-150020 25 17821723958229550959
-15198563 99 16878213191939406869
-15347590 135 15698004015932748571
-15399244 38 18271804675384989831
-15461852 350 13767932338906622281
-15690457 1 18411976962025527187
-16991971 28 17967817163144160365
-1754908 1 16415476065114806499
-1754911 235 11674879987373453539
-1818759 1 18408890633514243843
-18335252 114 13695592148351975334
-18603816 31 17560791191889963823
-19301679 30 17774449261592421276
-20165401 70 18272368638348922774
-2026 5 18338516335332585867
-20771845 140 16559034878852900796
-20982279 24 18114762472838976635
-21095123 293 11169900672953300775
-21130935 74 18129662972734479306
-21267235 1 18335986393547211168
-212700 22 18409726292580246059
-21315763 28 18409448081372245073
-21895431 317 18261385607676916074
-22149856 69 15697733539976503157
-23569917 315 18341619187211103390
-23569943 247 17620199737600080058
-23576562 1 14201978898977681375
-3178227 256 16128654162872576425
-335352 9 18259706701403309074
-3711267 37 8646490769295532255
-4403749 210 10519979384214111253
-44389302 135 18201718401529563738
-4516262 110 7925625627540438886
-4625314 4 18408039620320837029
-5718773 13 18410575067499280956
-5758199 1 10807932669853895125
-59682541 35 12031786994468844901
-6081469 158 17822006515036860773
-636775 72 9727643800426170099
-6691757 9 15410880857002337373
-9831232 110 18341056194713288670
-9937071 3 18413388739841721019
-9962374 69 18410852187980436188
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.34
-33.65
-3.06
-1.08
-48.31
-0.87
-0
-32.61
-0.07
--3.41
--0.88
-0.45
-0.55
-0.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1307.076
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271641.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271641.sdf
deleted file mode 100644
index 748473a622f993dcbcb4c7dacf0654050dc40e92..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271641.sdf
+++ /dev/null
@@ -1,374 +0,0 @@
-52944268
-  -OEChem-10052115163D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-  -10.1235    2.2376    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8524   -1.4593   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9653    3.0522   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6757    3.1141    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7015    0.7546    0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9598   -2.0313   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7759    0.3594    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9039   -3.0090   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7464    0.6564    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3044    1.0768   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9316   -0.4851    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5443    1.9561    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1118    2.3671   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5714   -0.2335   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4858   -1.3760   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7623   -1.1184   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7039   -1.2072   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5373   -0.7688    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8976   -0.9677    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5780   -2.1853   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7493   -2.4104    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8313   -0.2573   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3583   -2.3261    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4404   -0.1728   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8649    0.0804    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4916    0.1832   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0609   -2.3568    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9493    1.0701   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7237    0.1115    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8923    2.0911   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6669    1.1322    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7510    2.1221    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2986    0.4779    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4218   -0.1794    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5400    1.2194   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9662    0.2634   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4706   -1.2803   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7473   -0.8841    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3610    1.8623    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9198    2.8018    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4721    3.2265   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6104    2.5765   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0506    0.5200    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6707    0.1347   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2296   -3.2074   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2546   -3.2823    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3641    0.5546   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8192   -3.1427    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9598    0.6997   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8618    1.0857    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9769   -2.9307    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2870    1.0489   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6713   -0.6501    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3294    1.1448    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2958    2.8704   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1797    2.9734    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 27  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52944268
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-41
-34
-25
-6
-8
-23
-37
-63
-35
-36
-50
-21
-45
-26
-46
-30
-49
-13
-27
-60
-11
-39
-55
-29
-38
-47
-54
-42
-31
-52
-40
-7
-44
-2
-62
-43
-57
-32
-48
-24
-14
-5
-3
-15
-9
-17
-59
-56
-53
-19
-61
-10
-16
-51
-33
-22
-12
-20
-28
-4
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.28
-15 0.08
-16 -0.01
-17 0.03
-18 -0.03
-19 -0.05
-2 -0.36
-20 -0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.05
-26 0.38
-27 0.14
-28 -0.15
-29 -0.15
-3 -0.53
-30 0.08
-31 -0.15
-32 0.08
-4 -0.53
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.81
-50 0.06
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.45
-56 0.45
-6 0.6
-7 -0.58
-8 -0.71
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 cation
-1 7 acceptor
-1 8 acceptor
-5 6 8 18 19 27 rings
-6 1 5 9 10 12 13 rings
-6 15 17 21 22 23 24 rings
-6 25 28 29 30 31 32 rings
-6 6 7 16 18 20 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0327DD8C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.0782
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.03
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894629279595061786
-10066227 49 9727633899887807781
-10533779 47 17095790046422702504
-10625338 86 18040710330596405165
-11181472 205 17560811970202801651
-11211813 74 18343864407271267996
-11386260 185 14333117607092339186
-11578821 258 18342175566645303169
-11607047 141 17968931964924654578
-125118 31 18408322189732966574
-12539765 74 18202006499630682215
-13553643 46 18334572400631225629
-14537116 161 17060338531199230944
-14617042 71 18411139164541747316
-14849402 71 18413109476957907433
-150020 25 12103839047941029341
-15198563 99 13686025263725582923
-15461852 350 16630237074931074487
-15554971 5 18272360967558359279
-1577012 14 18272645753991622631
-15840311 113 18409733937326023646
-16991971 28 10735873976615302943
-1754908 1 15936413351434832921
-1818759 1 8358258168223562825
-19302320 297 17967533506535554348
-19315958 150 18410577266691653343
-195137 175 18060136540447433543
-2026 5 8358271344782852721
-20771845 140 14779265298229026082
-212700 22 10087627184124602629
-21792934 111 18040995103184469142
-21895431 317 9295021145476601212
-22149856 69 18408605859944374060
-23569943 247 10735342898917912397
-23576562 1 15768910499038096137
-24771293 8 18334011722698900575
-25025965 108 11458427981843406665
-25242607 90 11530486653421298335
-3711267 37 18272379659319406833
-3918712 181 18271240642745959576
-406291 66 8502657004344828335
-4073 2 18333734649832423371
-4340502 62 16950554511664574674
-4403749 210 18410016568177276059
-44280117 145 18201153357061371791
-44389302 135 12324227356729241944
-444735 82 18408605846621986468
-45270241 37 18201726110911380158
-54039377 194 8862941680779901025
-5470011 282 12679170635271000209
-6081469 158 12175622863119482803
-636775 72 18411418381236013985
-6698420 124 18335426717129354131
-9962374 69 8574709088155934930
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-615.14
-34.96
-3.26
-1.09
-51.23
-0.52
--0.14
-36.68
--6.49
--3.24
-0.23
-0.22
-0.6
--0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1351.23
-
-> <PUBCHEM_SHAPE_VOLUME>
-332
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271642.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271642.sdf
deleted file mode 100644
index 95cce1239c74c0b2a47f37788085386e799718a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271642.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-52941849
-  -OEChem-10052115163D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    6.7642   -0.1744   -0.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4361    0.5888   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0164   -1.4880   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4132    0.9998   -0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0121   -1.6721    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7379    1.0111    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8545    0.7638   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2826   -1.3563   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0994   -0.2326    1.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2846    0.5363   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0398    0.0990   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7281   -0.0665    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3336   -0.4359   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1627    1.6200   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7840   -0.7661   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5403    1.4014   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1616   -0.9847   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2308   -0.0435   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7120   -1.0552    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0925    1.2800    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6295   -1.6141   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0603   -0.6976    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4407    1.6376    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4246    0.6489    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7870    2.6399   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1363   -1.6355   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2058    2.2601   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5290   -2.0071   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6586    1.7637   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4419   -2.1087   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3539    2.0775    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0055   -2.6267   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7109    2.6903    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6132    0.5563    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3434   -1.1443    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5767   -2.5418    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7987    1.9818    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52941849
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-33
-53
-3
-23
-66
-16
-13
-17
-30
-67
-9
-11
-45
-47
-7
-63
-20
-19
-25
-15
-60
-2
-58
-54
-12
-59
-8
-36
-65
-18
-27
-24
-4
-22
-26
-35
-31
-14
-6
-41
-52
-32
-64
-50
-21
-5
-29
-48
-51
-61
-37
-43
-40
-10
-42
-38
-56
-34
-39
-55
-49
-62
-57
-46
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 1.45
-10 0.1
-11 -0.01
-12 0.05
-13 0.09
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.56
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.08
-22 0.08
-23 -0.15
-24 0.08
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.42
-35 0.42
-36 0.45
-37 0.45
-4 -0.65
-5 -0.53
-6 -0.53
-7 -0.58
-8 -0.57
-9 -0.98
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-1 9 donor
-3 7 8 18 cation
-5 2 8 13 18 21 rings
-6 10 11 14 15 16 17 rings
-6 12 19 20 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-28
-
-> <PUBCHEM_CONFORMER_ID>
-0327D41900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.7635
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.768
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122343751145103816
-100830 39 18338235964589705733
-10299344 5 18113056034844326994
-11315181 36 18344150293917863769
-11524674 6 16774078496874530999
-11719270 70 18130788941424719574
-12091667 2 18409450297996875763
-12166972 35 18410858793023615120
-12236239 1 18260547835470776353
-12516196 113 17847061090920768080
-13533116 47 13542195944113593748
-13885169 127 18411982433819305785
-14123256 10 9079113362669841668
-14170010 4 18201718458101752816
-14251752 14 18343019986583206504
-14251764 18 18333167280082334122
-14251764 46 18408603660915850262
-14933364 13 18410013238653649637
-15183329 4 18411984641490421032
-15419008 47 17274816943924287384
-15849732 13 18412826893140610868
-15927050 60 18335137609152304755
-18681886 176 18340762728256432953
-20281389 69 18186236238623142140
-21130935 74 18271807887381781402
-21267235 1 18410580595116701702
-21315759 40 17385443232373312810
-21315763 28 18410011056688710093
-22224240 67 14562532903140458480
-23402539 116 18272929445207933085
-23536379 177 18411138030595872193
-23559900 14 18272364325705560464
-3004659 81 18407760339861112600
-335352 9 18410857668495687406
-3545911 37 18412826897630684926
-4073 2 17968383454239494026
-4325135 7 18272087215153866983
-4339292 15 16414902163759510175
-5104073 3 18262516022026007000
-59682541 35 9294994761396419878
-59755656 215 18409169879192041750
-59755656 520 17749104517533685499
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-453.47
-23.37
-1.62
-0.71
-3.27
-0.02
-0.12
-0.65
-0.46
--0.73
--0.07
-0.83
--0.02
--0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-981.524
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1271692.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1271692.sdf
deleted file mode 100644
index dd485436454841ad8f664aac4c7a596d1501955a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1271692.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-52947964
-  -OEChem-10052115163D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -6.4730    0.2109    0.0722 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7082   -0.6469    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1497   -0.9495    0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6938    1.5281    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0767   -0.5067   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6261   -0.8676    0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5444    1.2920    0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9085   -1.3035   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8064    0.2864   -1.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7562   -0.1064    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0130   -0.6128    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2898   -1.4209    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8510    0.9549    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9182   -1.6741    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4795    0.7016    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6003    0.3825    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0631    0.1865   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4997   -0.0210    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8899    1.5570    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5556   -1.0652   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0103    1.2904   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3345    1.0879   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8655   -0.3036   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9767   -2.2625    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1927    1.9862    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5690   -2.7034    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8177    1.5594    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4151   -1.8635    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2549    2.5737    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9402   -1.9573   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6337    2.3077   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2135   -2.2725   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0405    1.9096   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0270    1.2060   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3400   -0.4871   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 31  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52947964
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-48
-27
-36
-6
-2
-18
-51
-22
-38
-39
-45
-14
-17
-43
-41
-3
-8
-29
-12
-4
-11
-7
-13
-50
-15
-16
-24
-10
-25
-5
-9
-35
-49
-19
-28
-37
-32
-42
-47
-30
-46
-34
-21
-20
-44
-31
-26
-40
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.45
-10 -0.01
-11 0.1
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.09
-17 0.05
-18 0.56
-19 0.08
-2 -0.28
-20 -0.04
-21 -0.15
-22 -0.14
-23 0.62
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.42
-35 0.42
-4 -0.65
-5 -0.57
-6 -0.58
-7 -0.57
-8 -0.54
-9 -0.98
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 8 donor
-1 9 donor
-3 6 7 18 cation
-5 2 7 16 18 19 rings
-6 10 11 12 13 14 15 rings
-6 8 17 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0327EBFC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.1809
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18338235964700488537
-10299344 5 18333453144832190866
-10835480 77 18339076116042955720
-11089746 13 17561080324022709553
-11315181 36 17989210369174773337
-11524674 6 16917067784858973319
-11719270 70 17917712379696495294
-12091667 2 16370444458719248865
-12166972 35 18201438107795272097
-12236239 1 18411420630685176763
-12516196 113 17988923375381618384
-13533116 47 14117531891536872524
-13685833 64 18408044017670567570
-13885169 127 18411419483971386009
-14123256 10 9511461121694204402
-14170010 4 18410854391177638568
-14251764 18 18343021094779688308
-14251764 46 15482673485431834836
-14933364 13 18408887338757304512
-15183329 4 18408036299503599347
-15461852 350 16988840609648320221
-15849732 13 17967813859960810943
-18006028 8 17917710201709933624
-19489759 90 16415765219556086347
-20281389 69 18407759239743102665
-21095086 128 14417851444942965736
-21236236 1 18342458093403308281
-21267235 1 18335425690235692977
-21315763 28 18411982472521406305
-21792934 111 18272359872679140440
-220451 1 15719387361029465610
-22224240 67 16200428074985404590
-23035841 295 18335420166570179232
-23402539 116 17989202660051524077
-23536379 177 18410856559966876418
-23559900 14 18269549597608540665
-28498 318 18410292489385849366
-29717793 49 18131355206939314788
-3004659 81 18333168371700320664
-335352 9 18410855473566990973
-34797466 226 16916794011185923776
-3545911 37 18410855469002978531
-4073 2 18041565857615953826
-4325135 7 18260269655604420204
-4463277 17 18409449197926124216
-559249 180 18272930561657356655
-59755656 215 18334293141266276183
-59755656 520 17167860894123622115
-8209 1 18410575084668353676
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-433.78
-22.6
-1.5
-0.71
-4.02
-0
--0.13
--0.43
--0.45
--0.12
-0.08
--0.83
-0.05
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-932.14
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1272116.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1272116.sdf
deleted file mode 100644
index 307d6ed7993d31eab59d5ec07ece557c59e6883e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1272116.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-49765254
-  -OEChem-10052115163D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-   -5.5442   -0.8815   -2.8864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.6310    0.4899   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5902   -0.9997    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0369    0.8566   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4100    2.7626    0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0043   -3.1068   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7979    0.9288   -0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6645   -2.9292   -1.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7241    3.1042    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2089   -0.7599   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2479   -1.2243    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9953    0.7299   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7944   -0.9260    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5412    1.0196   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3683    1.0844    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5175   -0.5813   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7907   -2.4123    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2364    2.4365    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2110    0.3448   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9693    2.9995    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1255    2.1742    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9655   -1.9409    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6891   -1.9436    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1765   -0.9349   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7449   -2.6436    2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5500   -2.5575    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0570    0.4604   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7059    2.2403    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7668   -1.6004   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1843    1.2412   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9548    2.5689    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9831   -1.3215   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4861   -0.7253    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3052   -2.3041    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6069    1.0877   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2664    1.3226    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1670   -1.1904    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4901   -1.5552   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3003    0.5613   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4309    2.1034   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2701   -1.0152   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5714    0.5077   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5413   -0.8876   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3171   -2.6868    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4369   -3.0808   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8561   -2.6222    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1086    3.0632    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2289   -0.7117   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8614    4.0536    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8252   -0.9039    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4061    3.7539    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2110   -2.5483    3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7375   -2.1959    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8810   -3.7106    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9648   -2.0566    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0138   -2.4518    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5948   -3.6236    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8020   -4.0546   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1916    0.8551   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7792    3.2598    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 27  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 28  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 49  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 30  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49765254
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-105
-82
-61
-16
-38
-84
-45
-89
-100
-98
-12
-65
-26
-68
-103
-59
-49
-73
-85
-97
-81
-71
-83
-52
-101
-87
-6
-18
-23
-76
-50
-62
-90
-106
-91
-95
-35
-102
-104
-72
-40
-111
-44
-64
-60
-109
-92
-56
-47
-42
-25
-41
-34
-55
-108
-31
-20
-107
-33
-48
-75
-21
-5
-67
-51
-14
-74
-110
-54
-8
-86
-15
-7
-19
-66
-79
-77
-11
-4
-69
-36
-88
-10
-27
-13
-99
-37
-17
-22
-80
-32
-78
-63
-39
-9
-24
-30
-43
-96
-53
-70
-57
-94
-93
-2
-29
-58
-46
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.12
-10 0.27
-13 0.37
-14 0.37
-15 0.1
-16 0.27
-17 0.27
-18 -0.15
-19 0.16
-2 -0.84
-20 -0.15
-21 0.41
-22 0.18
-23 -0.33
-24 -0.05
-27 0.36
-28 0.72
-29 0.41
-3 -0.81
-30 -0.15
-31 0.16
-4 -0.62
-47 0.15
-48 0.15
-49 0.15
-5 -0.6
-51 0.4
-58 0.27
-59 0.15
-6 0.3
-60 0.15
-7 -0.62
-8 -0.71
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 cation
-1 3 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 22 25 26 hydrophobe
-4 5 7 9 28 cation
-5 6 8 23 24 29 rings
-6 2 10 11 12 13 14 rings
-6 4 15 18 19 20 21 rings
-6 7 9 27 28 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-30
-
-> <PUBCHEM_CONFORMER_ID>
-02F75B8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.2735
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 13190344543539008729
-11135926 11 17749388122861517922
-11227688 84 17761780967468222791
-11524674 6 17131826534573227941
-11963148 33 18271802373013279478
-12124843 1 18188195624152203311
-12645989 146 18270682111723106903
-13583140 156 14117259242680972547
-1361 4 18269837520206992270
-13782708 43 17917993884895692762
-14279260 333 18336541625766440802
-14461889 52 18341886425536285976
-14866123 147 18341898511510660627
-14931854 50 18187630432505219687
-15064986 266 18261964028497519673
-15183329 4 17749102292946191858
-15250474 111 18335410240938142778
-15351339 4 17967807232911235122
-15361156 5 18410859875497480356
-17492 89 18196930187636035861
-17627616 140 17897434009013966259
-19315092 285 16413776336328903919
-19958102 18 18040711468240219526
-20775438 99 16831466647488681063
-21133410 171 17404240530903316831
-21236236 1 18410015429076167872
-22899556 105 18191001569959493359
-23428019 142 17967254212557971098
-23559900 14 18337666541819759289
-249057 3 18336266752159875373
-25025965 108 18058431146242544054
-335352 9 18411979123133192093
-3383291 50 18410288142958652059
-395649 100 18187652406027183434
-397830 11 17131249360468538288
-4073 2 18333737931508320472
-44802255 64 16588017992782550703
-4616759 239 17631442376804799184
-4625314 4 18341054000734326524
-469060 322 11239996781064605757
-49967989 163 18262817236884088142
-5104073 3 17917430964184701649
-5171179 24 18129372864177678688
-531348 171 18342740719304549735
-559249 180 18411981326208470773
-58902169 19 17676782989761102460
-59755656 520 17603308146424795417
-6431902 208 18408890663273280682
-9709674 26 18266456706070711241
-999808 66 17895492374948607369
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.99
-20.19
-4.01
-1.64
-39.65
-0.33
--0.32
--10.83
--6.64
--4.6
-1.3
--3.14
--1.5
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1272.682
-
-> <PUBCHEM_SHAPE_VOLUME>
-333.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1272171.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1272171.sdf
deleted file mode 100644
index ed76b328e12af4769c8aef6148c2771444599c73..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1272171.sdf
+++ /dev/null
@@ -1,412 +0,0 @@
-49840306
-  -OEChem-10052115163D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-   -5.1274    0.3422   -2.0816 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6538   -1.4735   -3.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4597   -1.3734   -1.9833 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1509    0.4564   -0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0662   -1.1432   -0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5043    0.9371    0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7909    2.9167    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5715   -2.9136    0.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3094   -2.8348   -0.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2489    1.0913    0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0873    3.3321    0.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6640   -0.9063   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4647    0.5507   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7771   -1.2194    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9940    0.8436   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3073   -0.9179    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9140    1.0984    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9217   -0.8699   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2577   -2.5180    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8359    2.4780    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7296    0.3797    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5934    3.0881    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4679    2.2803    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3655   -1.5886    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1807   -1.7016    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6988   -0.7649    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3838   -1.5198   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0774   -2.1431    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9772   -2.2586    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5242    0.6515    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1051    2.4232    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1317   -1.0252   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6186    1.4791    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3369    2.8235    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3573   -1.5567   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8147    1.2268   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0203    0.7969   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8223   -2.2754    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0969   -0.6283    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6709    0.2911   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8998    1.9107   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7399   -1.0681    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9261   -1.6252   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5923   -1.3990   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9937    0.2007   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9539   -1.1793   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8500   -2.6735    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8303   -3.2570   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3267   -2.7428    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7323    3.0916    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7046   -0.6974   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5276    4.1642    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1755   -0.5279    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7477    3.9254    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2552   -3.2209    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0469   -1.6529    3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4731   -1.9666    4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4376   -1.8604    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3710   -2.0727    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0670   -3.3426    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3727   -3.8321    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6388    1.1159    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1324    3.5508    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 30  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 31  2  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 52  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 26  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 33  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49840306
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-90
-22
-74
-11
-56
-102
-64
-35
-72
-109
-60
-69
-45
-71
-44
-7
-47
-86
-105
-89
-75
-30
-96
-42
-78
-59
-16
-38
-106
-70
-39
-97
-82
-94
-68
-6
-18
-87
-103
-37
-84
-29
-21
-62
-46
-19
-26
-53
-8
-73
-67
-92
-5
-15
-17
-88
-25
-54
-50
-13
-83
-93
-108
-49
-14
-58
-43
-99
-100
-66
-4
-61
-20
-51
-104
-3
-65
-63
-36
-55
-81
-48
-57
-28
-12
-101
-91
-33
-24
-10
-107
-2
-80
-85
-98
-23
-32
-52
-95
-40
-27
-9
-31
-76
-34
-77
-79
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.34
-10 -0.62
-11 -0.62
-12 0.27
-15 0.37
-16 0.37
-17 0.1
-18 0.27
-19 0.27
-2 -0.34
-20 -0.15
-21 0.16
-22 -0.15
-23 0.41
-24 0.18
-25 -0.33
-26 -0.05
-27 0.11
-3 -0.34
-30 0.36
-31 0.72
-32 1.2
-33 -0.15
-34 0.16
-4 -0.84
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-54 0.4
-6 -0.62
-61 0.27
-62 0.15
-63 0.15
-7 -0.6
-8 0.3
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 4 cation
-1 5 cation
-1 7 donor
-1 8 donor
-1 9 acceptor
-3 24 28 29 hydrophobe
-4 7 10 11 31 cation
-5 8 9 25 26 27 rings
-6 10 11 30 31 33 34 rings
-6 4 12 13 14 15 16 rings
-6 6 17 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-30
-
-> <PUBCHEM_CONFORMER_ID>
-02F880B200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.2449
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 13407084669168022601
-10391435 84 18114742737648237240
-10930396 42 13110966427438863759
-11135926 11 17749391421580952706
-11607047 74 15113993793934356241
-11963148 33 18129095637883973174
-12124843 1 18115297998845918863
-1361 87 18114186397011649010
-13782708 43 17988927769549607520
-14068700 675 18060416927996182465
-14279260 333 18336542721051582074
-14931854 50 18188755224447351335
-15064986 266 18261122889027640569
-15183329 4 17894627046417984754
-15250474 111 18261948566530760970
-15361156 5 18411427202244349580
-15392192 29 18338814341975412080
-15604295 49 7996810166877360006
-16628084 112 17971746676078674489
-17627616 140 17823690863386764386
-19315092 285 16701166659579141259
-19958102 18 17967532368178744502
-20609170 17 17393896480708278619
-22899556 105 18190441909882325603
-23559900 14 18263923404872279609
-25025965 108 18128521705541400670
-3383291 50 18335980952098194939
-395649 100 18114191830967976914
-397830 11 17131533021678684592
-4015057 19 18336827610189806705
-4073 2 18187939387030616128
-42767 24 18273221872504561030
-44802255 64 16008748000812209667
-469060 322 11743839171162226153
-484985 159 18041293144435577643
-49967989 163 18262257572680816438
-508706 21 18271539649056239071
-57676310 115 18120365468636928045
-6431902 208 18335991934471605306
-6691757 9 17560527179960433489
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-638.03
-20.92
-3.88
-2.07
-44.57
-1.18
--0.23
--12.29
--9.75
--3.26
-1.53
--4.3
--1.9
--0.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1368.029
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL127277.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL127277.sdf
deleted file mode 100644
index 9a0e499df0609606b088f5e2bb6541be91fab308..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL127277.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-465921
-  -OEChem-10052115163D
-
- 38 43  0     1  0  0  0  0  0999 V2000
-   -1.9385   -3.2344   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3245   -3.1790    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4179    2.2019   -0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3693    2.2141   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0252   -3.6456    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7262   -1.4888    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3437   -0.2381    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3226   -0.2300    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6727   -1.4633    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7150    1.0465    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6818    1.0518   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2165   -2.8979    0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7145    0.2852    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6907    0.3101    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7180    1.7178    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6741    1.7449   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1578   -2.8376    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9666   -0.3728    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9591   -0.3190    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9149    2.4491   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8581    2.4970   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1534    0.3663    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1334    0.4404   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1256    1.7547    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0816    1.8268   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7993   -3.1097    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0848    3.1563   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0247    3.1646   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0655   -4.6584    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0156   -1.4574    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0423   -1.4000    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9056    3.5340   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8277    3.5816   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4268   -2.9345   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1076   -0.1526    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0966   -0.0629   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0599    2.3103    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0053    2.3988   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-465921
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.68
-10 -0.05
-11 -0.05
-12 0.72
-15 -0.15
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-27 0.27
-28 0.27
-29 0.37
-3 -0.05
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.05
-5 -0.73
-6 -0.14
-7 -0.01
-8 -0.01
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 3 7 10 13 15 rings
-5 4 8 11 14 16 rings
-5 5 6 9 12 17 rings
-6 13 15 18 20 22 24 rings
-6 14 16 19 21 23 25 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-00071C0100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.4378
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.558
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18054771048707124664
-10411042 1 17401485944774017027
-10493431 412 18410292540308356176
-10616163 171 18337674216788783747
-10693767 8 17986385581732194542
-10967382 1 18410292475820289890
-1100329 8 18339360885011519640
-11370993 70 18410292514517433944
-11963148 33 18262232344016923323
-12107183 9 17476927853056123617
-12173636 292 18266455584730468412
-12592029 89 18408887300181538738
-12788726 201 17976811313935068978
-13140716 1 18266461103473040050
-13583140 156 16733526308559888089
-138480 1 17761773966323383474
-14787075 74 18201435921751525517
-14790565 3 18410299111582549417
-14866123 147 18338514256784530250
-15042514 8 18120097440379095187
-15131766 46 15866336111024799380
-15196674 1 18410012134720583913
-15664445 248 17481438075280198567
-15927050 60 18411700997619282846
-16087824 20 18267865159793077983
-16752209 62 18123463041203123858
-18681886 176 18408601483357596520
-19591789 44 18410294704908303497
-20510252 161 18126008406178433912
-20739085 24 17904507128534064545
-20775438 99 15466587960930988463
-21033648 29 18340475742420918193
-21197605 99 18337402642561354643
-21236236 1 18268992170692657934
-21267235 1 18410020935103259688
-21307412 95 17914643621579571534
-21478907 32 17835238231197509663
-22182313 1 18266204827217790939
-23227448 37 18341332291963552990
-2334 1 17906173202040014442
-23366157 5 17969789566122775154
-23402539 116 18342734152214995941
-23558518 356 17899979636319650200
-23559900 14 18049716318031499699
-283562 15 18049716613968167778
-3091708 16 9264747187715617435
-335352 9 18410293597692977846
-338550 245 18334862740108205102
-350125 39 18409168804996199128
-352729 6 18338243789555076866
-474 4 18338234869140261257
-474229 33 18409167736013689561
-5104073 3 18408324363044954665
-5265222 85 18192727846121849460
-5486654 2 18412267258997478229
-59755656 215 18336831892097445420
-6138700 20 18266182725975254398
-6669772 16 18201445740215732542
-7364860 26 18194683661714947555
-8272917 22 18268150851387845365
-9709674 26 18271251629049970420
-9981440 41 18335420188108527755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-9.61
-4
-0.64
-0.09
-3.45
--0.02
--7.17
--0.02
--0.11
--0.14
-0.06
-0.09
--0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1147.303
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL127898.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL127898.sdf
deleted file mode 100644
index 81a92617fb67ca13f1c8a1bd4a419bfc1324c8b8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL127898.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-44352395
-  -OEChem-10052115163D
-
- 58 61  0     1  0  0  0  0  0999 V2000
-   -4.3560    4.1926   -1.0711 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8782    2.1075   -1.5188 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6384    2.6095   -0.2802 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4064   -1.4587   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9340    1.1840   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5477    2.9068    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7396    0.4394   -0.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8386   -5.0299   -0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7695   -5.5218    1.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8933    4.4328    1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9875   -0.9103    1.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5298   -2.5094   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3589    0.6819   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4105   -0.3956   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9683   -3.8416    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9303    1.8446   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9021   -2.1579   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5034    2.1199    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9064    2.8254    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7192    1.3605   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5452   -4.1707    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2240    2.6335    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8342   -1.9478   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2885   -2.0446    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1969   -0.8182   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3328   -6.0097    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2841   -5.2318   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1990    2.7607   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1557    1.7429    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1528   -1.6242   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6072   -1.7209    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5395   -1.5109    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5604    3.0248   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5170    2.0071    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2194    2.6481    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1433    3.6247    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8903   -1.1794    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3609    2.9367   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6148   -2.6093   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7080   -0.7454   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3950   -0.0117   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5204    3.7449    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8124   -3.5060    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5479   -2.0312   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5753   -2.1899    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8531   -0.8816   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8328   -1.6659   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2891   -0.8792   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3501   -7.0529   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9188   -4.7195   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7331   -4.8345   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2610   -6.3018   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3024    3.0674   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3769    1.2407    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8676   -1.4619   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8924   -1.6319    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0577    3.5581   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0255    1.7100    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 38  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 35  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 26  2  0  0  0  0
- 10 36  3  0  0  0  0
- 11 37  3  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 28  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 31  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 55  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 37  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352395
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-107
-94
-62
-29
-20
-66
-101
-55
-60
-18
-82
-87
-73
-59
-103
-14
-64
-36
-92
-3
-61
-81
-54
-90
-38
-49
-104
-72
-57
-23
-100
-102
-24
-37
-51
-42
-58
-96
-15
-50
-70
-106
-12
-105
-84
-22
-45
-68
-43
-8
-10
-74
-97
-34
-93
-95
-39
-30
-52
-53
-35
-67
-63
-56
-25
-76
-80
-78
-79
-98
-31
-28
-5
-11
-86
-27
-21
-69
-91
-71
-17
-44
-85
-33
-7
-40
-26
-6
-9
-89
-46
-75
-32
-16
-88
-4
-77
-65
-99
-47
-41
-48
-13
-83
-2
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.34
-10 -0.56
-11 -0.56
-12 0.6
-13 -0.03
-14 0.42
-15 -0.33
-16 -0.03
-17 -0.14
-18 0.03
-19 -0.15
-2 -0.34
-20 0.62
-21 0.08
-22 0.08
-23 -0.15
-24 -0.15
-25 0.3
-26 0.04
-27 0.26
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.07
-33 -0.15
-34 -0.15
-35 0.08
-36 0.49
-37 0.48
-38 1.3
-4 -0.56
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.36
-7 -0.47
-8 0.05
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 11 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-3 8 9 26 cation
-5 8 9 15 21 26 rings
-6 17 23 24 30 31 32 rings
-6 18 28 29 33 34 35 rings
-6 7 13 16 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C38B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.0714
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.75
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18191613937040913227
-10290309 65 18410857697980352398
-1100329 8 17687186387946222227
-11014199 57 17113538671406464458
-12156800 1 17769050749329922593
-12422481 6 18121254023812038449
-12608794 3 18051435133673431985
-13140716 1 18411702054629214704
-14004853 49 18341319085013192424
-140371 6 17978231891880425548
-14659021 117 17836069448897017128
-14725015 67 18267301126515484571
-15361156 5 17979081810695994156
-15815584 197 18120967098474888163
-15968369 26 17977073822378690665
-19311894 1 17760080018885500930
-20775438 99 18193533607692806567
-21033648 144 17913494816316252308
-3027735 51 18410579504580085195
-3380486 145 17689163726317241250
-4409770 3 18121486118816510053
-463206 1 17472146077023432601
-5080951 261 17753014424043148352
-5265222 85 18264782119359162948
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-717.69
-10.47
-8.76
-1.4
-7.81
-10.52
-0
--12.1
--1.4
--3
-0.32
--0.47
-0.51
-1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1567.839
-
-> <PUBCHEM_SHAPE_VOLUME>
-391.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL127929.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL127929.sdf
deleted file mode 100644
index 17c5a60071f0d3141bea6fed28e1eefac6625726..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL127929.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-5329660
-  -OEChem-10052115143D
-
- 28 28  0     0  0  0  0  0  0999 V2000
-   -1.2319    1.5498    0.3101 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5920    1.3490   -0.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4101   -0.7487   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2008    1.5217    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0627   -1.4093    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9357    0.1948   -0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2057   -0.4331    0.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2403    0.0717    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4224    0.8637    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6767    0.2514   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8331   -0.6067   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7096    0.4089    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8897   -0.0707    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4546   -1.9680   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0381   -0.6023   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2574   -0.3722   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9596   -0.3865   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0696   -0.6335    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2011   -0.1850    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0956    0.0635   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3435   -0.5393    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0792    0.8170   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5444   -1.8962   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0820   -2.4106   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1857   -2.6551    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0593   -0.7197   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1082   -0.9242   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5034    0.6932   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 15  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329660
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-143
-74
-30
-129
-116
-41
-147
-126
-102
-19
-162
-83
-11
-166
-131
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-155
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-94
-80
-38
-61
-140
-33
-53
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-55
-28
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-42
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-191
-90
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-82
-26
-164
-37
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-173
-78
-44
-29
-69
-49
-176
-136
-62
-225
-203
-6
-149
-89
-201
-20
-205
-15
-189
-146
-75
-219
-182
-214
-93
-96
-137
-59
-221
-18
-185
-45
-95
-5
-217
-209
-4
-73
-172
-213
-97
-223
-167
-144
-50
-139
-160
-79
-106
-3
-92
-150
-168
-25
-86
-68
-151
-100
-2
-118
-108
-196
-40
-58
-216
-192
-98
-47
-145
-43
-87
-180
-206
-200
-183
-32
-101
-125
-12
-174
-67
-8
-222
-212
-64
-157
-123
-65
-104
-142
-204
-148
-91
-113
-39
-72
-34
-63
-85
-105
-7
-57
-124
-51
-159
-71
-177
-110
-122
-220
-171
-193
-24
-76
-169
-17
-120
-54
-187
-186
-188
-133
-158
-16
-114
-111
-56
-52
-115
-107
-141
-138
-48
-109
-208
-226
-81
-130
-156
-165
-66
-198
-152
-128
-163
-35
-153
-195
-99
-199
-132
-36
-60
-154
-77
-22
-9
-170
-88
-23
-46
-178
-21
-13
-227
-10
-190
-210
-134
-103
-31
-224
-14
-175
-202
-184
-119
-27
-112
-84
-228
-215
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.29
-10 0.44
-11 0.28
-12 0.66
-13 0.08
-15 0.57
-16 0.06
-2 -0.08
-21 0.15
-22 0.37
-3 -0.43
-4 -0.57
-5 -0.57
-6 -0.49
-7 -0.57
-8 0.29
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 2 7 9 10 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-005152FC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-19.2202
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.297
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100836 57 8142086472403935653
-11089746 13 10881690151812334042
-12236239 1 18334577923299083508
-12596602 18 12895067435898397183
-12670543 26 17095518465895528525
-12714333 28 14490190518131199823
-13288520 33 18343021091012326173
-13668630 136 18272939306263148694
-13862211 1 18334010571399725466
-13968360 50 16226037886750207986
-14123256 34 18341336677721611575
-1420 363 16773800286014526332
-14251752 14 18261105237075706581
-14251764 18 11527943470246832523
-14252887 29 14979965748326858620
-14350574 20 18410856576851554125
-14576447 43 18259981565644701050
-14729087 3 12035448363161415102
-14911166 2 17458070365387800104
-15048467 5 8430320130069066639
-15188451 53 16128082473721122031
-15501527 16 8070029978336636445
-15501527 24 17967537865415051996
-17834072 33 18335140890516718156
-17834072 8 17530967998867073186
-17834076 25 8718826483248894989
-19784866 240 18272094915713652289
-200 152 18259989249257174336
-20281389 69 8214147347876194175
-20526848 3 7997698614551758599
-20612939 158 17531256096731210956
-20645477 56 11241968179595899113
-21054139 6 18333731316673414282
-21150785 3 18261397775687438948
-21267235 1 18410862087964371523
-212847 35 7925918066914626172
-21637258 2 18272080608971796111
-22896161 15 18343021120976902908
-23402539 116 18409729521619770452
-23402655 69 17459182997929948309
-23559900 14 18265606766634491369
-23590187 135 18060137643668583069
-26918003 58 15123510328807226415
-270888 7 10665486528187725135
-2767999 5 8070032151358226351
-2916195 48 11602832318978274060
-29717793 49 18408041818890054869
-3004659 81 18260542360030967697
-33382 64 17560527209655497262
-351380 3 18412821408968760615
-465052 167 17989209273652248678
-559249 180 18411980231249844479
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-309.4
-16.05
-1.55
-0.94
-5.85
-0.01
-0.05
-9.75
--3.95
-1.49
--0.08
--0.78
-0.04
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-592.347
-
-> <PUBCHEM_SHAPE_VOLUME>
-190
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1288582.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1288582.sdf
deleted file mode 100644
index a265ddf7fceaa2373335bd215337650cf3e58487..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1288582.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-136183413
-  -OEChem-10052115143D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-    5.3152    1.1511   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4874    0.3665    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6509   -1.6902   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3516   -2.0421   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3702    1.5605    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2423   -0.7920    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8340    0.0796    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9577   -1.3116    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7107   -0.8695    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6397   -1.8480    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5941    0.2244    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8614   -0.3405   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9406    0.9362   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2479   -1.8776    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2104    0.3520   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3641   -1.0330    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0106    0.4443   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8011    1.8212    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4986    2.3091    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0944    2.5597   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1002    1.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3794   -2.8985    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7564    2.0032   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3822   -2.9556    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3596   -1.4704    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3454   -2.4268   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0051    0.0151   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6442    2.5043    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3246    3.3818    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0782    3.0405   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5805    2.8883    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5800    2.8870   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136183413
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-6
-2
-3
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.36
-10 -0.15
-11 0.26
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 0.03
-20 0.28
-21 0.27
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-4 -0.71
-5 -0.57
-6 -0.15
-7 -0.15
-9 0.29
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 2 6 7 8 10 rings
-5 3 4 9 11 12 rings
-6 5 11 12 17 18 19 rings
-6 7 8 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081DFE7500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.355
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.948
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187087281828709208
-10014705 185 18408039598444612517
-10411042 1 17473826607005419907
-10595046 47 18411978087439035343
-10608611 8 18411698768567354331
-10646746 165 18411420583551436214
-11405975 8 18335419024257007018
-11595378 159 17095792235896660524
-12107183 9 17832419796073656970
-12390115 104 18270135576875734073
-12403259 415 18059573654533608120
-12596602 18 17168141273313914553
-12788726 201 17345760664000717985
-14341114 176 18408892823398776049
-14528608 73 18412826906415837596
-14739800 52 18268409365780817280
-14790565 3 18192436488156741892
-15188451 53 15792307011175840571
-15196674 1 18410855451543514947
-15239154 128 18410576175822272388
-17844677 252 18411709767978566914
-17959699 21 18411982442630741240
-1813 80 16660368056248387886
-200 152 17775559819770223719
-20645477 56 18335986389483819821
-20645477 70 17274831190499398414
-21065198 57 18410012104830009562
-21267235 1 18338526252490797331
-21304253 335 18334018315352432540
-21315764 268 18261105223457763700
-21421861 104 17750784459953258434
-21452121 103 18412537718157943770
-21652331 79 18409166593283473869
-23227448 37 18411980273793433261
-23402539 116 18342167835550163287
-23402655 69 18343581845778516942
-23559900 14 18199466567751473518
-245318 6 17027140044503774028
-268830 7 18187915171366716794
-2838139 119 17972587802521779613
-335352 9 18338516323101402838
-34797466 226 17846226582679752044
-350125 39 18340490070942578281
-3545911 37 18410858745788725261
-4073 2 18041003977304619978
-4214541 1 18410856529590849255
-474 4 17749395896567336660
-5104073 3 18334296448327538026
-633830 44 18409725149675613014
-636775 72 17764588017151232904
-77779 3 18410856546813195790
-7808743 9 18267018547948586640
-90127 26 18335995198330206618
-9709674 26 18412550881547644159
-9981440 41 18261673769801077482
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.8
-11.99
-2.51
-0.59
-1.87
-0.66
-0
-6.12
-0
-0.52
-0
-0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-876.676
-
-> <PUBCHEM_SHAPE_VOLUME>
-202
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL129.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL129.sdf
deleted file mode 100644
index fe09778439b010e191b5557997944997809a382c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL129.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-35370
-  -OEChem-10052115143D
-
- 32 33  0     1  0  0  0  0  0999 V2000
-    0.9179    0.5315    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4340    3.2516    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3993   -2.8368    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0002   -0.0735   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9903   -0.5506    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3762   -1.0751    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1862   -1.4472    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5937   -0.8733   -0.1225 N   0  3  0  0  0  0  0  0  0  0  0  0
-    5.7139   -0.6970   -0.2456 N   0  5  0  0  0  0  0  0  0  0  0  0
-    2.4910   -0.1125   -0.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4293   -0.6519    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.1682   -0.7776   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1078    0.9803    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7880    2.3039   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5482    0.7051   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8206   -1.6939    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8552    0.9375   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7898   -0.2184   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4299    2.2977   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9649    0.2740   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6659   -1.5024    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6532   -0.2222   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2519   -1.8182   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8723    1.1458    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9645    2.2269   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6654    2.6841   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8711    1.5458   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8003   -2.2562    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6725    2.8968    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9504    2.3326   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6564    3.0728   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1431    2.5525    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 18  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 27  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  CHG  2   8   1   9  -1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-35370
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-46
-42
-53
-24
-26
-36
-43
-4
-41
-52
-10
-37
-48
-47
-6
-50
-49
-35
-30
-40
-23
-45
-33
-51
-34
-25
-20
-9
-19
-54
-32
-16
-21
-7
-39
-15
-44
-12
-31
-2
-28
-8
-11
-3
-5
-13
-27
-17
-29
-22
-14
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.56
-10 0.25
-11 0.58
-13 0.28
-14 0.28
-15 -0.04
-16 0.69
-17 -0.12
-18 0.62
-19 0.14
-2 -0.68
-27 0.15
-28 0.37
-29 0.4
-3 -0.57
-4 -0.57
-5 -0.47
-6 -0.56
-7 -0.49
-8 0.69
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 7 donor
-5 1 10 11 12 13 rings
-6 5 7 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00008A2A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.9199
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.601
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10465860 250 18411134710955514858
-10608611 8 18339078310575733705
-12236239 1 17240484688861673911
-12403259 226 18410289250695638901
-12403260 363 18411412917261536351
-124424 183 18411140233914335238
-13134695 92 17418086637812804544
-13140716 1 18266470978088540043
-15042514 8 18262806301860448827
-15099037 51 18410293596812327807
-15196674 1 18337954601360460549
-15219456 202 18268993257340307523
-15375462 6 17978512262501505358
-16945 1 18341066154362613211
-17802600 8 18409164407303317453
-17804303 29 18408608079835967183
-18186145 218 18410566280592214229
-200 152 17275101721862267999
-20233049 118 18261955150541370164
-21267235 1 18409457980944522347
-21501502 16 18268996560265110095
-21524375 3 18187365385767723523
-221490 88 18265058109751716050
-23175994 123 17632300064182496696
-23366157 5 17969780976890121348
-23402539 116 18270112414153861252
-23557571 272 18271532983899595476
-23559900 14 18340761645423423304
-23622692 118 17985817357664415398
-2748010 2 18049728713354737995
-3004659 81 18115029585672012334
-3084891 72 18195524796752832834
-3286 77 18408884057270525997
-335352 9 18410293605871403831
-350125 39 18408609141294444761
-351380 180 18412541020481431103
-5104073 3 18339082704279721203
-58051976 100 18334575771599862351
-69090 78 18342453759955087639
-7364860 26 18269273633196098808
-74978 22 18408885178246265010
-81228 2 17842018597509862296
-8809292 202 18409452522067482515
-93112 12 18409450327270421007
-9709674 26 18194399115915936459
-9981440 41 17103983868317755572
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-342.63
-8.65
-2.61
-0.77
-3.71
-1.22
--0.02
--1.24
--1.16
--0.47
-0.32
-0.15
-0.07
-0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-717.297
-
-> <PUBCHEM_SHAPE_VOLUME>
-193.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1290072.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1290072.sdf
deleted file mode 100644
index 1fd15a3bc3fe77b48d8850a06c5eee34e40b8fc5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1290072.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-50908681
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -4.4572    0.1304   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1274   -1.2269    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2003    0.9041    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7823    2.4160   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2337    0.5164   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4421   -0.8915   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1249    1.3767    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4983    1.0996   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8201   -1.0723   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3363    1.7740    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6185   -2.0311    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6105    0.9763    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3651    2.7489   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4446   -2.3185   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6778    3.1960   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2181   -3.2977    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6065   -3.4363   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0184    0.3523    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3846    0.8599   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2003   -0.3878    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5667    0.1198   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9745   -0.5040    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8703   -1.3044   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3110    2.4147    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3480    2.4383   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3412   -0.0974    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5373   -1.9595    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5733    3.4894    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5226   -2.4182   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8835    4.2631   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5918   -4.1855    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0444   -4.4314   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4231    0.4358    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0772    1.3389   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5127   -0.8718    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1192    0.0700   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3024   -1.8123   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2282   -0.3188   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7557   -1.9165   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-50908681
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-10
-20
-4
-15
-5
-16
-17
-3
-8
-11
-18
-13
-7
-14
-19
-6
-2
-9
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.28
-10 0.51
-11 -0.15
-12 -0.14
-13 -0.15
-14 -0.15
-15 0.16
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.08
-23 0.28
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-7 0.1
-8 0.4
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 cation
-1 3 donor
-5 1 5 6 8 9 rings
-6 12 18 19 20 21 22 rings
-6 4 5 7 8 13 15 rings
-6 6 9 11 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0308CE0900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.9456
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.74
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194402419352825231
-10595046 47 18334582386645940652
-10616163 171 18410009940087260698
-10693767 8 17552620862449479335
-11524674 6 17489584532949917871
-11545043 162 18131348592636944416
-11796584 16 18269557140193285982
-12236239 1 17894916188000911420
-12553582 1 18264484173509367451
-12555020 224 18409718570038299677
-12633257 1 18271817825635092801
-12643181 29 18339077061310164198
-12760667 363 18342455976184404223
-12788726 201 18335427918875398297
-13167823 11 18260267456159203496
-13402501 40 18202287970370064102
-13726171 33 17983047649436035220
-13911987 19 14634876344647783048
-14251751 18 18341895203948161498
-14251757 5 18410296899910918072
-14289585 56 16733263444325285950
-14420673 8 18340772533619777374
-14461889 52 18272359898754379674
-14866123 147 18412832395885292811
-15042514 8 18410013277988616521
-15230672 131 18048600309825535318
-15250474 111 18188480294932650314
-15352361 1 18339078318922990698
-15484559 13 13850624108333415028
-15537594 2 17895194359762403346
-15927050 60 18126000456827017085
-16120349 21 18341344348707185131
-16752209 62 18336252488393474841
-17492 89 18265895945932802030
-20403669 9 18270403909326502039
-21065201 7 18341040861680158560
-21267235 1 18335988640194499555
-21403212 168 18130239155904282705
-23559900 14 18341042020936745496
-238918 7 17917715690852627694
-3004659 81 18114457954892743030
-335352 9 18410291428750415061
-338550 245 18261396594592986014
-3882209 13 16975293737637556982
-397830 11 18200858661837051624
-4214541 1 18410292480400600468
-44062 13 18412826888935547646
-508706 21 18341899554228157286
-5104073 3 18201722894096497792
-5385378 56 17764314938439615825
-559249 180 18261671463593088064
-56633871 153 18125167275900616499
-58902169 19 17677350320813410854
-59755656 215 18339920416149699135
-602551 16 18411976945415428792
-6138700 20 18411697704170047031
-6437827 68 18339925892555073006
-6823239 73 18272081726080239408
-7970288 3 18194680603699207223
-9709674 26 18343586226434013070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.63
-13.36
-3.72
-0.91
-20.15
-0.66
--0.1
-7.15
-1.63
--5.92
-0.15
-1.26
-0.04
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1008.1
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1290746.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1290746.sdf
deleted file mode 100644
index 4226676ae2116e6e5c5cbec68b277f1559df21c4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1290746.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-49838879
-  -OEChem-10052115143D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    5.8211    0.2308    1.9744 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1322   -0.4159   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9328    0.4675   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5042   -4.3005    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0012    0.1643   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2342    1.9184   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0345    1.5007    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5127   -1.6760   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3606   -0.9780    0.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5143   -3.3361    0.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6059    2.1834   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8896    0.7226   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0824    3.4908    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7404   -0.3513   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5025    1.1211   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4040    0.6780   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8757    1.3661   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1998   -0.5497   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4555    3.7358    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7417    1.8361    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3522    2.6734   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1454    4.6480    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0967   -0.4997    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4998   -1.3136   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8108    0.2589   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2937   -1.2133    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6967   -2.0272   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5937   -1.9768   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0512   -2.2142    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3646   -2.4080   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6011   -3.7358    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3633    2.7324    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1701    0.1057   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8441    4.7479    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4927    2.8823    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4179    2.8866   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5419    4.5598    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4871    4.7065   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6832    5.6006    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8202   -1.3569   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2507   -2.3716   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5699   -2.0488   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9919   -1.1740    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9318   -2.6198   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5260   -2.5319   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4451   -1.0484    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0613   -1.7134   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4411   -4.3947   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 25  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 33  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49838879
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-14
-50
-64
-53
-6
-27
-54
-52
-11
-67
-26
-38
-20
-10
-31
-49
-41
-18
-36
-17
-51
-29
-44
-45
-5
-35
-32
-62
-59
-58
-61
-21
-34
-25
-2
-47
-8
-65
-55
-63
-19
-28
-56
-30
-42
-33
-9
-66
-7
-15
-37
-39
-23
-46
-48
-60
-13
-43
-57
-16
-12
-24
-40
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.41
-11 0.12
-12 -0.09
-13 -0.14
-14 -0.07
-15 -0.15
-16 0.72
-17 0.09
-18 -0.02
-19 -0.15
-2 -0.57
-20 0.14
-21 -0.15
-22 0.14
-23 0.19
-24 -0.15
-25 0.54
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.35
-3 -0.57
-30 -0.15
-31 -0.01
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.02
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-5 0.59
-6 -0.55
-7 -0.71
-8 -0.88
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-5 4 10 29 30 31 rings
-5 5 7 12 14 20 rings
-6 11 13 15 17 19 21 rings
-6 18 23 24 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-89
-
-> <PUBCHEM_CONFORMER_ID>
-02F87B1F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.9369
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409731793700311116
-10100884 174 18261106417912996242
-10290309 65 17759804737262576413
-10391435 84 18410844477981383448
-10411042 1 18338517564541629591
-10816530 145 17987524701960292273
-11315621 246 18334577897724433061
-117089 54 18339087089557809287
-11761917 87 15984277214770147070
-12166972 35 17749672990545602117
-12522641 68 16956452067959506773
-12758862 56 18335982052331905041
-1361 4 18410577318610594820
-13631057 29 18408602556872014923
-13782708 43 18202846556530729974
-14068700 675 18187366544844430517
-14211702 104 18412829092401535078
-14931854 50 17822280336846820419
-15042514 8 18411982472853832725
-15082195 135 17678469777573301772
-15152005 304 18193851563727506055
-15250474 111 18115863005872227875
-15351339 4 17968082119782880715
-15400415 2 17617378385703419517
-15467298 65 18115580427432664858
-15510800 12 18342172293636909535
-17492 89 18338237166826997469
-17686467 74 18410847798835570496
-18608769 82 18411983529615935656
-19301676 85 18048592918361509251
-19611394 137 18343018891240153552
-20028762 73 18410856585927461034
-20691028 202 9511195040012879219
-21130935 74 18340764837581578794
-21307412 95 18410282628631464229
-2303208 19 17845656950347866868
-23522609 53 17752514004792754004
-23559900 14 18340478980725921792
-23569914 152 12109990772306307560
-25025965 108 17987497278641683935
-255183 313 17274818103559980887
-32027 91 18123185969100706483
-397830 11 18272642476957754920
-4073 2 18340771429786334240
-4616759 239 17916295052787915033
-49967989 163 17895493504235570066
-5104073 3 18273214209634318352
-54583773 228 18335429015295027484
-5718773 13 18339359777168543375
-58902169 19 17313112916749710390
-6376802 90 18053670170118945189
-9980921 52 17413573289237810119
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-583.2
-21.41
-5.27
-0.91
-19.08
-0.33
-0.08
--22.01
-0.36
--12.29
-0.52
-1.41
--0.28
-1.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1287.55
-
-> <PUBCHEM_SHAPE_VOLUME>
-313.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL129946.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL129946.sdf
deleted file mode 100644
index faf0f38f80205b5fb12449b78d517e47894d572f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL129946.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-44353122
-  -OEChem-10052115143D
-
- 67 74  0     1  0  0  0  0  0999 V2000
-    0.8852   -1.7374   -2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8126   -1.3084    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7300    2.2952    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4366    0.2190   -0.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0006   -1.5256   -0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3732   -1.7489    1.6861 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.1000    3.9720    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9555   -1.0224   -1.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7151   -1.9519   -0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.8299   -2.6374    0.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0092   -2.4344   -1.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6676   -3.3061   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1532    0.6479   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0080   -0.1775   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0997    2.0324   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2479    0.4995   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8565   -0.7315   -2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1690    1.3978   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3352   -1.8641   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2846    2.4753   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3025    2.6731    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4217    1.8577    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0970   -0.6975   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6699    4.0790    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4678   -1.4538    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5610    1.6432   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5811    2.6788    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2466   -2.3460    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9423   -3.1370   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8367    3.7584   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4807   -0.8769    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8463   -2.2305    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0641    2.9208   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2125    3.9714   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0098   -0.5304    3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3069   -3.2600   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0691   -2.1439    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1129   -2.7659   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3946   -3.4569    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5203   -3.1203   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1296   -4.1386   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0607   -3.8237    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3950    0.0125   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9853   -1.6378   -3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8585   -0.3878   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2085    4.4171    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4739    4.7723   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9052   -2.3606    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2633   -0.8742    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2779    0.8588   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0931   -1.7191    3.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4879   -3.3333    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6622   -2.4147    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3622   -4.0263   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1852    4.5953    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1162   -0.0330    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6928    4.7588    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6483   -1.6757    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2586   -2.6747   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5105   -3.0163    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1380    3.0867   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6134    4.9606    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4271    0.3154    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4278   -1.0522    4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8840   -0.1136    4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7735   -4.2407   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1316   -2.2508    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 11  1  0  0  0  0
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-  5 19  1  0  0  0  0
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-  6 28  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 27  1  0  0  0  0
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-  8  9  1  0  0  0  0
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- 25 35  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44353122
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.27
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-22 0.09
-24 0.44
-25 0.27
-26 -0.15
-27 0.54
-28 0.27
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-36 -0.15
-37 -0.15
-4 -0.04
-5 -0.04
-50 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-6 -0.81
-61 0.15
-62 0.15
-66 0.15
-67 0.15
-7 -0.73
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 4 13 15 18 20 rings
-5 5 14 16 19 23 rings
-5 7 21 22 24 27 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 22 rings
-6 18 20 26 30 33 34 rings
-6 19 23 29 31 36 37 rings
-7 1 4 5 8 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C66200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-166.3274
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.248
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18342173431750268191
-1100329 8 18338801087363438572
-11578080 2 16630229373490417937
-11607047 403 13605217025497487271
-12107698 1 18410292527618776038
-12156800 1 17051592134821676986
-12788726 201 17977105983241509072
-13140716 1 18412266112219851509
-133893 2 16733255772922617202
-13583140 156 16662632951855487365
-14028597 1 17826207860831272520
-140371 6 18195223569670323895
-14787075 74 17900535988792088551
-14790565 3 17835812172167563357
-14955137 171 18047200652559869474
-15513586 35 16749231677269940328
-15968369 153 18053380187571279936
-19315092 285 17170641593136694683
-19319366 153 17465646193586950664
-19591789 44 18125444369551359493
-20600515 1 17983292621658899924
-20642791 35 18340783606287657135
-20691752 17 17676494955541168220
-20764821 26 18411981339203850365
-20905425 154 18342462585606225652
-21033648 29 17559370505926982642
-21421861 104 18335139812912242473
-23558518 356 18335996336581182893
-23559900 14 18271808964964723237
-3383291 50 18265611177860887794
-392239 28 18266182918467710155
-4340502 62 17461151325570323787
-5265222 85 16394085813521293742
-57527573 199 17903362854693709220
-5895379 119 18270681952666261859
-59755656 215 18194404617542046965
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.91
-8.05
-5.79
-1.92
-4.51
-4.18
--1.53
--0.57
-0.08
-0.34
--0.75
--1.98
--1.62
--1.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1655.456
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL130049.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL130049.sdf
deleted file mode 100644
index a07a929207ba2d505204bb92c1fe2c5ba461b963..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL130049.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-44352928
-  -OEChem-10052115143D
-
- 67 74  0     1  0  0  0  0  0999 V2000
-   -0.9701   -0.3692    2.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8498    0.2802   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6450   -1.1604   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1461   -0.9778   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4819    0.5878    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2223    1.3707    0.8028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4503   -1.5527    0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1562   -1.2975   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5261    1.1744   -1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4073    0.7467    1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4668    0.3843    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8012   -1.5830    1.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.1132   -0.9582    0.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0254   -2.0281    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0012    0.8437    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3184   -0.5459    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0692    1.7156    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6611   -0.8599   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0568    2.7119    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0688    1.5967    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2054   -2.6900    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3024    2.9557    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3719    1.3993   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6654    0.0449   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5071   -2.3195   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5439    2.2047   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9956    3.7622    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0468   -0.1111   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8335   -4.0466    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6834    4.2798   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3967   -3.3706   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9871   -2.5449   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2806   -0.4701   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8011    0.4190   -2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5800    5.0506    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7468    5.3126   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7456   -5.0424    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0128   -4.7101   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3229   -0.2029   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1856    1.2091    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6489   -2.3284    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5910   -0.8912    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4206   -2.9438    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6629   -2.3112   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3165    1.9856    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7543    0.9837    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6535    2.4380    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3450    2.7496   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9215    2.8665   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0496    3.5960    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1557   -4.3285    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7114    4.4997   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3978   -3.1587   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0991   -2.5250   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8290   -2.7368   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9584   -3.3902   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4685    1.3681   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2603    0.8750   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6170    1.1087   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1482   -0.5352   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3107    5.8541   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0561    6.3188   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4576   -6.0868    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7157   -5.4939   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9133   -0.7244   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0488    0.7836   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9222   -0.1112   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 33  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 31  2  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 38  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 39 65  1  0  0  0  0
- 39 66  1  0  0  0  0
- 39 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352928
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.3
-33 0.78
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.28
-4 -0.43
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-57 0.37
-6 -0.04
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-7 -0.04
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 21 25 29 31 37 38 rings
-7 1 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5A000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-182.0327
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.08
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18408889533796712184
-10693767 8 18202279208325719550
-1100329 8 17763199320551480690
-11115154 58 17918273156797177121
-11135609 187 18338237188470411584
-11445158 3 17393086058358345833
-11513181 2 17981334382902517014
-12788726 201 18262796246592578576
-13140716 1 16685999094327435136
-1361 2 18267018534425153685
-13636023 51 14606905876549244436
-13642711 20 18338512049107407126
-13911987 19 18262253225841071388
-14068700 675 18131631209558361456
-14681490 219 18409728418066168717
-15324884 4 17391357681966544481
-15328829 1 17702968988700330363
-15420108 30 17625003550729684273
-15439362 3 17979351190090783157
-15444296 8 17767692654569308767
-15484559 13 18339917207698866014
-15840311 113 18045231449506223413
-15927050 60 17833562189430434180
-15950262 2 15430892062604762924
-20028762 73 18271810103911954062
-20642791 105 16684282773782889104
-20775438 99 17762010468956267797
-21133410 171 17539926686625533539
-23559900 14 18268142248784772393
-24771293 8 18200873006448428816
-24771750 20 17899709139343100381
-283562 15 18340778061538184064
-3388396 114 18338242570396262710
-3882209 13 17901361434594562394
-4353968 344 18268999696641419278
-463206 1 18410012173386092591
-484989 97 17832432272870041307
-57527452 28 16128384808409757021
-6004065 56 18268142235346034305
-70251023 43 18193276282526378059
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-753.33
-10.6
-6.8
-1.43
-10.88
-2.03
--0.25
--3.96
-6.93
--5.32
--0.08
-1.5
-0.07
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1724.682
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL130163.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL130163.sdf
deleted file mode 100644
index 42227917fb44abd367690baceaa84907f9c70b80..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL130163.sdf
+++ /dev/null
@@ -1,331 +0,0 @@
-44352951
-  -OEChem-10052115143D
-
- 66 73  0     1  0  0  0  0  0999 V2000
-   -1.2323   -0.3939    2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0025    0.2526   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5026   -1.0981   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6596    0.5056   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4562    1.3582    0.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2535   -1.5569    0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3134   -1.3544   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3593    1.2353   -0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6539    0.7185    1.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6682    0.3461    0.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.0234   -1.6039    1.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.3100   -1.0048    0.4559 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2112   -2.0618    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7854    0.8467    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1206   -0.5389    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8582    1.7324    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4832   -0.8356    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2931    2.7021    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3662    1.5579    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0331   -2.6843    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0756    2.9631    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1775    1.4326   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4884    0.0819   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3461   -2.2970    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3556    2.2531   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2412    3.7413    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8873   -0.0564   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6737   -4.0454    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4528    4.2925   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0841   -2.6038   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2602   -3.3365   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4386   -0.5496   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9160    0.3824   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8287    5.0354   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5048    5.3140   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6101   -5.0294    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8887   -4.6809   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4179   -1.0202   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3938    1.1631    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8915   -2.3491    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8247   -0.9460    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6104   -2.9827    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8050   -2.3384   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6450    1.9542    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0660    0.9354    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9468    2.3932    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1845    2.7977   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6959    2.9175    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2993    3.5620    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3242   -4.3401    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4877    4.5254   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1745   -2.5622   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8876   -2.8313   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0612   -3.4451   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2713   -3.1118   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3106    1.4411   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3504    0.8485   -3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7490    1.0606   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2346   -0.5752   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5669    5.8302   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8115    6.3244   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3318   -6.0773    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6106   -5.4556   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8535   -1.9800   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2326   -0.2935   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9319   -1.0884   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 29  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 31  2  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 49  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 38  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 38 65  1  0  0  0  0
- 38 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352951
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.28
-11 0.54
-12 0.3
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.44
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.3
-31 -0.15
-32 0.57
-33 0.28
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.06
-4 -0.57
-49 0.15
-5 -0.04
-50 0.15
-51 0.15
-55 0.15
-56 0.37
-6 -0.04
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.66
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-5 5 14 16 18 21 rings
-5 6 15 17 20 24 rings
-5 8 22 23 25 27 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 18 21 26 29 34 35 rings
-6 20 24 28 31 36 37 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5B700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-183.1207
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.08
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18408888442864508484
-10693767 8 18202277026371595894
-10930396 42 18052506011756630648
-1100329 8 17835254715460677506
-11135609 187 18338237179753882952
-11227688 84 18193866840814823562
-11445158 3 17392520909476594921
-11513181 2 17981614762652069686
-12608794 3 17617053291207239980
-12788726 201 18263075522572413897
-13140716 1 16901325239639703296
-1361 2 18267017448019967421
-13636023 51 14462789597488378893
-13642711 20 18338508750472303534
-13911987 19 18262251031033694348
-14068700 675 18130784602779373441
-14681490 219 18410008797863070725
-15320467 1 18410295817304839711
-15324884 4 17391634767607776953
-15328829 1 17702967902100043131
-15420108 30 17697340429405927905
-15439362 3 17906730650615901877
-15444296 8 17840030636951946767
-15484559 13 18339913926264769639
-15927050 60 17833842573453764164
-19319366 153 17912070957369517239
-19930381 70 18409449197720409011
-20028762 73 18343866602696239766
-20642791 105 16683717624684892928
-20775438 99 17762290848811250557
-21133410 171 17540767821589663083
-23559900 14 18195521713241030425
-238 59 17830976416774601991
-24771293 8 18128813221924399904
-24771750 20 17899708039868389397
-266924 87 18337114449938651390
-283562 15 18341057341707485184
-3388396 114 18410578345128845734
-3882209 13 17829580913096927586
-4353968 344 18268996398080181638
-463206 1 18410009978789673191
-484989 97 17832147499485054291
-57527452 28 15769227161895691717
-6004065 56 18268421524247662365
-70251023 43 18120937209359158043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-738.62
-9.62
-6.93
-1.39
-5.87
-2.09
--0.13
--3.92
-5.43
--4.38
-0.01
-1.56
--0.01
--1.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1694.966
-
-> <PUBCHEM_SHAPE_VOLUME>
-380
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL130208.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL130208.sdf
deleted file mode 100644
index 6949e5f81cd80f1015990e39545c1d8935b25c6b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL130208.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-44352930
-  -OEChem-10052115143D
-
- 75 83  0     1  0  0  0  0  0999 V2000
-    0.8273   -0.2154    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7584    0.5234   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3114   -1.6913   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9475    1.2039    1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0372    0.0164   -3.3327 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -6.0266    0.8943   -3.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3768    1.4375    1.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7127   -1.5401    0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9604   -0.8054    1.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4079    0.6432   -2.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9374    0.2898   -2.7939 N   0  3  0  0  0  0  0  0  0  0  0  0
-    0.3200    0.9403    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0112    0.6908    1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6908   -1.4400    1.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.6838   -0.5770    1.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.7391   -1.7546    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4124    0.7858    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5670   -0.6293    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4165    1.5418   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7086   -1.0814   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5752    2.7543    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0534    1.8543    3.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2461   -2.7499    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8138    2.8550   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5422    1.0913   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6794   -0.2863   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4199   -2.5171   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6350    1.7702   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7603    3.8968    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8766   -0.5854   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7800   -4.0603    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2280    4.1323   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1030   -2.0698    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0820   -3.6550   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0071    0.1293    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9267    0.7610   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2016    5.1349    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4285    5.2572   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4681   -5.1457    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6057   -4.9472   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2875   -0.1813    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5030    0.1975   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2860   -0.8542    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7170   -0.0968   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5000   -1.1482    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7154   -0.7697   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6296    1.5856    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9643   -2.1974    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8847   -0.4608    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0927   -2.6241    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6700   -2.0739    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5144    1.3159    3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5192    2.7522    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9942    2.1624    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2621    2.3333   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2650    2.3888   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2218    3.8414    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8896   -4.2376    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1678    4.2438   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4072   -2.1368   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0966   -2.1924   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9769   -2.9105    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9746   -3.5487   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2508    0.7376   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5745    1.1621   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5792    1.5326   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4453   -0.1557   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5693    6.0103    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7589    6.2257   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1069   -6.1544    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1338   -5.8000   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7204    0.7308   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1281   -1.1541    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2772   -1.6722    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6734   -1.0156   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 35  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 32  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 57  1  0  0  0  0
- 31 39  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 40  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 41  1  0  0  0  0
- 36 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 72  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 73  1  0  0  0  0
- 44 46  2  0  0  0  0
- 45 46  1  0  0  0  0
- 45 74  1  0  0  0  0
- 46 75  1  0  0  0  0
-M  CHG  2   5  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352930
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-5
-14
-11
-4
-13
-8
-2
-7
-3
-12
-6
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 -0.73
-11 0.91
-12 0.54
-13 0.28
-14 0.54
-15 0.3
-17 -0.05
-18 -0.05
-19 -0.01
-2 -0.56
-20 -0.01
-21 -0.15
-23 -0.15
-25 -0.14
-26 0.09
-28 0.44
-29 -0.15
-3 -0.57
-30 0.54
-31 -0.15
-32 -0.15
-33 0.3
-34 -0.15
-35 0.54
-36 0.28
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 -0.15
-41 0.09
-42 -0.15
-43 -0.15
-44 0.13
-45 -0.15
-46 -0.15
-5 -0.52
-57 0.15
-58 0.15
-59 0.15
-6 -0.52
-63 0.15
-64 0.37
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-19
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 7 cation
-1 8 cation
-5 10 25 26 28 30 rings
-5 7 17 19 21 24 rings
-5 8 18 20 23 27 rings
-6 1 12 13 14 15 16 rings
-6 17 18 19 20 25 26 rings
-6 21 24 29 32 37 38 rings
-6 23 27 31 34 39 40 rings
-6 41 42 43 44 45 46 rings
-7 1 7 8 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5A200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-217.1161
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-97.466
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17825359935824743021
-10622 236 18057886840514508355
-10675989 125 18340778146809769984
-10693767 8 18129955490009408814
-10930396 42 18341038711025267256
-11115154 58 17917722275163969729
-11135609 149 18196915708979313413
-11135926 11 18338253603951474722
-1361 2 18339933709263098450
-13911987 19 18118998938574912780
-14068700 675 17988656159854839656
-14415360 78 18194122056450943300
-15082195 135 18339911723669031475
-15324884 4 17537460765543298880
-15328829 1 17559702601841412219
-15439362 3 18052266386308605600
-15444296 8 17550403838473546518
-15484559 13 18411706508568550350
-15950262 2 15359411725399217006
-15968369 26 17627500872200710520
-19319366 153 18129378370399344825
-20775438 99 17914045654177360812
-21133410 171 17536849114829562506
-21792965 68 15574725715886017476
-21968339 14 18261103054636292722
-22121540 332 17531790429475476469
-23559900 14 18269280221348740921
-23569914 152 17616222825611358743
-24771750 20 17900843830552144893
-3388396 114 18193861275074421198
-3504750 166 16603498828439155538
-376196 1 17898844918581387361
-3882209 13 17972586690109568602
-3918712 181 15864617407210409509
-4066623 53 18114455644421975132
-42767 46 16845565431687868239
-4353968 344 18124049932101306534
-46194498 28 18334290989961946993
-57527306 92 15864355817431307404
-6004065 56 18340214080702577160
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-886.54
-17.18
-5.98
-2.5
-34.61
-0.64
-0.86
--3.92
-15.86
--11.12
--0.3
-3.15
-0.54
-0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2036.117
-
-> <PUBCHEM_SHAPE_VOLUME>
-455
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131020.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131020.sdf
deleted file mode 100644
index fe1e16fc81730da6342ae54b20968c1ffb55a9ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131020.sdf
+++ /dev/null
@@ -1,337 +0,0 @@
-44352818
-  -OEChem-10052115163D
-
- 67 74  0     1  0  0  0  0  0999 V2000
-   -5.7712   -0.2339   -0.5120 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1354   -0.2381    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7262    0.4930   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6884    0.9013    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4349   -0.1017   -1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6038   -1.5566   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1516    1.4398    0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2835   -1.5287    0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1972   -0.8932   -0.7399 N   0  0  1  0  0  0  0  0  0  0  0  0
-    5.6827    0.7804   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4219    0.9127    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4255    0.6424    0.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.2015   -0.6439    0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.0157   -1.4591    1.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2093   -1.7994    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0467    0.8156    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2518   -0.5952    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2111    1.5988    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5946   -1.0163    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0916    1.8099    2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1495    2.7643    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9638   -2.7228    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5470    2.8974    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5074    1.1782   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6913   -0.1955   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3209   -2.4585    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7709    1.8866   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6929    3.8882    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1024   -2.2659   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0847   -0.4624   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4756   -4.0448    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0582    4.1871   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1445   -3.5776   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5837    0.7131   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1496    5.1395   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2121    5.2932   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5735   -1.5558    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3265   -5.1107    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6458   -4.8815   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0924    1.5092   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6983   -0.5680    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9821   -2.2168    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6941   -2.6832    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7934   -2.1002   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5786    2.6963    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3631    2.1351    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8658    1.2525    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6854    2.4495   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1428    2.5124    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7678    3.8081    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9272   -2.4039   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2163   -3.0528   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2125   -2.4065   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5561   -4.2461    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1182    4.3230   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1830   -3.4470   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6589    0.8975   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9849    1.2099   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4362    1.3651   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9062   -0.2347   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8073    6.0004   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6211    6.2716   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5683   -1.2062    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6715   -2.4277   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9977   -1.7894    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491   -6.1282    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3004   -5.7193   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1  9  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 34  1  0  0  0  0
-  6 30  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 57  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 28  2  0  0  0  0
- 22 26  1  0  0  0  0
- 22 31  2  0  0  0  0
- 23 32  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 33  2  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 31 38  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 39  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 37 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 66  1  0  0  0  0
- 39 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352818
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-5
-1
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 1.33
-10 -0.73
-11 0.54
-12 0.28
-13 0.36
-14 0.54
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-21 -0.15
-22 -0.15
-24 -0.14
-25 0.09
-27 0.44
-28 -0.15
-29 0.36
-3 -0.56
-30 0.54
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 0.11
-38 -0.15
-39 -0.15
-4 -0.65
-5 -0.65
-50 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-6 -0.57
-61 0.15
-62 0.15
-66 0.15
-67 0.15
-7 -0.04
-8 -0.04
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-5 10 24 25 27 30 rings
-5 7 16 18 21 23 rings
-5 8 17 19 22 26 rings
-6 16 17 18 19 24 25 rings
-6 2 11 12 13 14 15 rings
-6 21 23 28 32 35 36 rings
-6 22 26 31 33 38 39 rings
-7 2 7 8 11 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C53200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-180.385
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.174
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10653451 467 17898587607755952579
-10675989 125 18409169905098625108
-10693767 8 18202277000744249398
-10930396 42 18124565779121661992
-1100329 8 18051139391205110330
-11115154 58 17846492631104860153
-11135609 187 18338237171258861480
-11445158 3 17465142535683703721
-11513181 2 17837498453684643110
-11763715 3 18049188595283913047
-12788726 201 18190736436383148408
-13140716 1 17545344307075200194
-1361 2 18339077219353106827
-13911987 19 18262252109202276492
-14068700 675 18131348635085626432
-14681490 219 18337953385409975277
-14790565 3 17978516661054860515
-15320467 1 18410577309466694263
-15324884 4 17463130489592041713
-15328829 1 17702967893409758331
-15420108 30 17625282822361772281
-15439362 3 18050566545310506953
-15444296 8 17695915423106313055
-15484559 13 18412258471473422006
-15927050 60 17690008838937687772
-18681886 176 18339637962168338978
-19319366 153 18056191617281096197
-19930381 70 18409449167587033666
-20028762 73 18272089371180548446
-20642791 105 16827832800023520472
-20775438 99 17617050825869626173
-21133410 171 17468148364188122939
-23559900 14 18268143339490291801
-24771293 8 18128805525379740328
-24771750 20 17971767824128674189
-283562 15 18341057316027280776
-3178227 256 18337965605014211739
-3882209 13 17685183128999894026
-4353968 344 18196657294690266198
-46194498 28 17822289144991094013
-463206 1 18410291445076267951
-484989 97 17976263756997171931
-6004065 56 18339919436733709521
-70251023 43 18121219770878315507
-9961470 85 17838895190245875664
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-757.18
-10.75
-6.87
-1.3
-10.46
-1.18
-0.05
--3.46
-4.13
--5.85
--0.06
-1.44
-0.2
--0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1716.109
-
-> <PUBCHEM_SHAPE_VOLUME>
-399.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131193.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131193.sdf
deleted file mode 100644
index 7431ddf9c2a9897dc7765ade637e63033311b758..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131193.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-44352770
-  -OEChem-10052115163D
-
- 74 82  0     1  0  0  0  0  0999 V2000
-    0.0524   -2.2524    2.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3434   -1.7671    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6454    2.6811   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8854   -0.1947    1.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5521   -1.6419    0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3035   -1.7173   -1.1073 N   0  0  2  0  0  0  0  0  0  0  0  0
-    2.9448    4.1764   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1761   -1.5584    2.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.0904   -2.3897    1.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4392   -2.8064   -0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7407   -2.7117    1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0999   -3.4620    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2671    0.3998    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4305   -0.2856    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3488    1.8384    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5104    0.5586    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7761   -1.5595    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7295    0.9314    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8113   -1.8028    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0116    2.1284    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4086    2.6340    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5384    1.9491    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4067   -0.5318   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5986    4.1061    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6021   -1.3896   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0898    1.0296    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3452   -2.0755   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5319    2.9265   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4876   -2.9989   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6847    3.3734    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6983   -0.5279   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3658   -2.7253    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7169    2.2753    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0220    3.4379    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7568   -2.9412   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4977   -0.2692   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3572   -1.7207   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6453    1.0537   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2534   -0.5538   -4.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5486    2.0920   -3.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1567    0.4844   -4.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3044    1.8074   -4.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2777   -3.3294    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0475   -3.5935   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4553   -3.4398    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3685   -4.4116    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4858   -3.8085   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8297   -1.2814    3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7022   -2.5596    3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2168   -0.8884    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9096    4.5405   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5615    4.6358    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3361   -1.0139   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0587   -2.2625   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6882    0.1541    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1814   -1.2588   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6729   -2.2097   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6436   -2.9696   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0334   -3.9671   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1606    4.2989    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2056    0.4036   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4136    5.0479   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5226   -3.3482    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1540   -3.3550   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2945   -2.1819    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7632    2.3268    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5183    4.4010    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2766   -3.8627   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3462   -1.6868   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8355    1.2911   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1511   -1.5793   -4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6629    3.1220   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9698    0.2627   -6.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2297    2.6157   -5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 29  2  0  0  0  0
- 20 30  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 36  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 63  1  0  0  0  0
- 32 64  1  0  0  0  0
- 32 65  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 66  1  0  0  0  0
- 34 67  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 68  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 39  1  0  0  0  0
- 37 69  1  0  0  0  0
- 38 40  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 71  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 72  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 73  1  0  0  0  0
- 42 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352770
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-5
-7
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.56
-10 0.27
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-22 0.09
-24 0.44
-25 0.41
-26 -0.15
-27 0.27
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.14
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.04
-40 -0.15
-41 -0.15
-42 -0.15
-5 -0.04
-55 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-62 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 4 13 15 18 20 rings
-5 5 14 16 19 23 rings
-5 7 21 22 24 28 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 22 rings
-6 18 20 26 30 33 34 rings
-6 19 23 29 31 35 37 rings
-6 36 38 39 40 41 42 rings
-7 1 4 5 8 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C50200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-188.1843
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.326
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18267043677554329256
-11445158 3 18044122101479907564
-11578080 2 17312821585392896860
-11763715 3 17616579384711160539
-11828532 37 13293944467810137440
-12156800 1 17841191850596380413
-12422481 6 17200830781048626515
-13642711 20 17612035875814444037
-14279260 333 18200324350499459964
-15274700 242 17913766395541341096
-15324884 4 15957212056398054635
-15484559 13 17480315473781995301
-18603816 31 16483028749882476302
-20764821 26 18411150134172551496
-22121540 332 16662337174680177861
-238 59 17608624168711879397
-469060 322 17023201417500385699
-513532 50 15617423016430333837
-57527452 28 16484440560970801673
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-826.81
-7.65
-5.28
-4.3
-8
-2.97
--5.75
--0.7
--2.1
-1.33
-1.59
--7.05
-0.09
--0.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1895.914
-
-> <PUBCHEM_SHAPE_VOLUME>
-424
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131426.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131426.sdf
deleted file mode 100644
index ab10cd8bc42c50afce8af0901e9a89e94b0f8751..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131426.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-44352772
-  -OEChem-10052115163D
-
- 68 75  0     1  0  0  0  0  0999 V2000
-    1.0912   -1.4093   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7197   -1.7965    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1696    3.0839    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7545    0.2357   -0.8028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9060   -1.0830   -1.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0644   -2.0372    1.3394 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3385    4.4395    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0706   -2.5217    3.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1602   -0.9778   -1.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6357   -2.1523   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5267   -2.8258    0.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0152   -2.0681   -1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.3881   -3.1821   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5218    0.8261   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7435    0.2050   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4305    2.1704   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9062    1.0208   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2515   -0.6660   -2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6084    1.2270   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2948   -1.2266   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8565    2.3793    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6934    2.9531    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9118    2.3394   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9126   -0.0066   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8946    4.3363    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2511   -2.4992    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0107    1.2392   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0275   -2.1114    2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9743    3.2829    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0693   -2.3619   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5504    3.5036    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3294    0.0099   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5549   -2.9131    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6548    2.3652    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7167   -1.6953    2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9351    3.4901    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4594   -2.2938   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0840   -1.1221   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0322   -2.1579    3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9919   -2.9215   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8969   -3.7862    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5125   -2.5531   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8010   -3.9853   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4834   -3.6709   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9972    0.2314   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3276   -1.4842   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2487   -0.5334   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5191    4.4558    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4903    5.0988    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0319   -2.3400    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2355   -3.5688    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6270    0.3855   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7426   -1.4754    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0035   -1.6902    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1618   -3.1330    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5993   -3.2923   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0016    4.3933    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8620    0.9030   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8378    5.2698    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3579   -2.5744    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0137   -3.2869   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0196   -3.7197    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7342    2.3528    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0618   -1.8163    3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7627   -0.6264    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4450    4.3602    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0550   -3.1688   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1680   -1.0799   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8 39  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 30  2  0  0  0  0
- 21 31  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 32  2  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 35  1  0  0  0  0
- 26 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 34  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 63  1  0  0  0  0
- 35 39  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 67  1  0  0  0  0
- 38 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352772
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.28
-11 0.27
-12 0.54
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-19 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.44
-26 0.27
-27 -0.15
-28 0.27
-29 0.54
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.28
-34 -0.15
-35 0.2
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.36
-4 -0.04
-5 -0.04
-52 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.37
-6 -0.81
-63 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.73
-8 -0.56
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-1 8 acceptor
-5 4 14 16 19 21 rings
-5 5 15 17 20 24 rings
-5 7 22 23 25 29 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 19 21 27 31 34 36 rings
-6 20 24 30 32 37 38 rings
-7 1 4 5 9 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C50400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-170.2336
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.324
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18200580480293310749
-10675989 125 18122042244921395629
-10906281 52 18051140485879231461
-1100329 8 18125717890127143244
-11607047 403 13028179046964607863
-12107698 1 18339913827532814198
-12156800 1 17914584328548377560
-12608794 3 17915489196991511326
-12788726 201 18195236944109124560
-13140716 1 18270957942843518421
-13583140 156 17390517298817207973
-14020679 6 18045515109476101937
-14790565 3 17981884452059490005
-20691752 17 17895193247097094884
-20764821 26 17827108339110298987
-20905425 154 18272928332231362852
-21421861 104 18410852140519544121
-23558518 356 18409736131680278405
-23559900 14 17915738682903888004
-3178227 256 17905889528857673855
-3380486 145 17833277793047741754
-35225 105 17170412963300397938
-469060 322 18057330698020934841
-5265222 85 15821001631124636022
-563151 248 17472133982021682890
-56638632 10 17547866607743808089
-57527573 199 18192144026189243572
-6004065 56 17551777540950161541
-70251023 43 18272102581861465719
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.09
-7.89
-5.78
-2.57
-0.94
-4.61
--2.5
-0.47
-1.12
--0.61
--2.05
-1.48
--3.15
-0.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1730.206
-
-> <PUBCHEM_SHAPE_VOLUME>
-391.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131456.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131456.sdf
deleted file mode 100644
index b842cd452d7fb2c14b9cf731b97ae2fb57234c9f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131456.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-44352791
-  -OEChem-10052115163D
-
- 82 90  0     1  0  0  0  0  0999 V2000
-    1.1836   -0.2868   -2.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8158    0.5861    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3165   -2.0698    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4173    1.4427   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9847    0.3886    2.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2732    0.5704    2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1113    1.3467   -1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0775   -1.6444   -1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3944   -0.6158   -0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5994    0.2638    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4038    0.9082   -1.9170 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.4645    0.7553   -0.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1882   -1.4914   -1.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.3323   -0.4714   -1.0567 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.4382   -1.7068   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0222    0.6364   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1100   -0.7846   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2339    1.3336   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4008   -1.3008   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2854    2.6534   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9629    1.8214   -3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4810    0.8192   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6476   -2.8804   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6793    2.6814   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5526   -0.5635   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0085   -2.7157   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7846    1.4388   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9082   -0.9334    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4655    3.8458   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2845    3.9347   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0548   -4.1599   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7250   -3.8886   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3990   -1.8620    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3688    0.3794    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6855    0.9015    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1682    5.0585   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5304    5.1076   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9848    0.3840    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8034   -5.2817   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1231   -5.1492   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4328    0.1527    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1670    0.4588    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6231   -0.4654    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2515    0.5577    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6320   -0.6788    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2604    0.3445    3.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4507   -0.2738    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0749    0.4531    4.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0387    1.6868   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1878   -2.2743   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8203   -0.3528   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9920   -2.5573   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0895   -2.0178   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1852    2.0644   -3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7598    1.3100   -3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3913    2.7559   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7022    2.0434    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2215    2.0062   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5390    3.8498   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3446    3.9910   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9795   -4.2855   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7595   -3.8351    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5002   -1.9650    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2349   -1.9171    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5222   -2.7153    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0448    1.2794    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3872    1.7085    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1646    0.0204    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4191    5.9723   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0103    6.0570   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4104    1.2781    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5166   -0.5080    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3453   -6.2662   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6976   -6.0295    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7744   -0.7849   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3353    1.0474    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5588   -1.1602    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1200    0.6613    4.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2363   -0.4395    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0626    0.3864    4.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6628   -0.3876    4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5158    1.4057    4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 34  2  0  0  0  0
-  5 42  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 42  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 29  2  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 30  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 32  2  0  0  0  0
- 27 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 39  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 40  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 41  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 71  1  0  0  0  0
- 38 72  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 73  1  0  0  0  0
- 40 74  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 44  1  0  0  0  0
- 43 45  1  0  0  0  0
- 43 75  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 76  1  0  0  0  0
- 45 47  2  0  0  0  0
- 45 77  1  0  0  0  0
- 46 47  1  0  0  0  0
- 46 78  1  0  0  0  0
- 47 79  1  0  0  0  0
- 48 80  1  0  0  0  0
- 48 81  1  0  0  0  0
- 48 82  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352791
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-6
-5
-3
-7
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.66
-11 0.54
-12 0.28
-13 0.54
-14 0.3
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-22 -0.14
-23 -0.15
-25 0.09
-27 0.44
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.3
-34 0.54
-35 0.28
-36 -0.15
-37 -0.15
-38 0.36
-39 -0.15
-4 -0.57
-40 -0.15
-41 0.09
-42 0.66
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-47 -0.15
-48 0.28
-5 -0.43
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-69 0.15
-7 -0.04
-70 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-5 10 22 25 27 28 rings
-5 7 16 18 20 24 rings
-5 8 17 19 23 26 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 19 22 25 rings
-6 20 24 29 30 36 37 rings
-6 23 26 31 32 39 40 rings
-6 41 43 44 45 46 47 rings
-7 1 7 8 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-48
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C51700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-213.8549
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.159
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18196361534114018158
-10439779 11 18054797444816112389
-10930396 42 18196909206599515088
-1100329 8 18265902539245717687
-12608794 3 18340488962814914949
-13947930 73 17458920330614936411
-14068700 675 17822004320340824900
-14400156 162 18263918844165352186
-14705955 166 17917990538251649904
-14856354 85 18337939195777435582
-15131766 46 15338821076551300192
-15320294 125 18113332020378684374
-16114785 44 18197190599982442252
-16728300 4 17677317312818563434
-16994733 274 15841547453392783507
-18393751 57 18413389830140876314
-21033648 29 17632300107122003422
-21133410 171 17049048972948572566
-24771293 8 18202004313902940037
-3882209 13 17766814492745263711
-3886686 26 18125990796770361337
-5171179 24 17765721221678581855
-563151 248 18260261971512743650
-57527358 35 15647064793474448597
-6058803 2 17757277354639530958
-6691757 9 18340757221623556511
-9896288 288 18264479590742618536
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-932.68
-18.91
-5.72
-2.91
-18.72
-1.11
--2.98
-0.12
--25.11
--5.28
-3.1
--0.04
--0.76
--0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2120.264
-
-> <PUBCHEM_SHAPE_VOLUME>
-484.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131577.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131577.sdf
deleted file mode 100644
index d454b10939177ba23f5ae7af6aac73fca3e67225..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131577.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-9927718
-  -OEChem-10052115163D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -3.2814   -2.7083    0.5453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.4622    0.0549   -1.3657 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9880    0.4456    1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4420   -0.1223   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9015    0.2210   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0640    0.2997    1.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1392    0.0868    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3223    0.3191   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6339   -0.8300   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3301   -0.6876    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9967    0.3359    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5773    0.2081   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2222    0.1159   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6872    0.2454    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5318   -0.0062    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2823    1.1538    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1748    0.0272   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1690   -1.2445    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6703    1.0754   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6303    2.4959   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5569   -1.3230    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3076   -0.1630    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6987    1.2955   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2093   -0.6324   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9214   -1.6397   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0722   -1.3930    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3734   -0.3962    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0830    0.1432   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1162    0.3091    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8238    0.1680    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2707    1.9687   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0178    2.6855    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0012    2.5580   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3674    3.3042   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0693   -2.2800    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3882   -0.2241   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 17  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9927718
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-31
-28
-16
-25
-21
-29
-10
-32
-15
-18
-30
-22
-27
-14
-17
-13
-26
-7
-3
-24
-19
-12
-23
-9
-20
-4
-6
-8
-11
-1
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.2
-11 0.63
-12 0.44
-13 -0.05
-14 0.08
-15 0.12
-16 -0.14
-17 0.71
-18 0.18
-19 -0.15
-2 -0.08
-20 0.14
-21 -0.15
-22 -0.15
-23 0.1
-24 0.1
-25 0.1
-26 0.1
-27 0.1
-28 0.37
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.49
-6 -0.57
-7 -0.55
-8 -0.1
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 7 donor
-5 2 6 12 13 14 rings
-6 15 16 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00977C2600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.5093
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17988914609617040128
-10299344 5 17894631440232624130
-10411042 1 18120658196480246299
-10638233 991 16660655067854901996
-10968037 39 14418135119238291513
-11045977 3 18271804670123560186
-11089746 13 13039183715249230522
-11315181 36 18040157335954773117
-11524674 6 17989486337814383687
-12091667 2 16443064989224517605
-12107183 9 17539960685596295729
-12166972 35 18335143111384705364
-12236239 1 17530683225566417297
-13288520 33 18333732438218586327
-13885169 127 18410293580228278136
-14123256 10 15357696392855091790
-14251764 46 15052014563092683844
-14341114 176 18338237166810958881
-14840074 17 16226043401092751834
-14856354 85 18261681440659990967
-14933364 13 18413109468093471232
-15183329 4 17967533463321539274
-15348495 7 18058725935447969026
-17844677 252 18411987979075967088
-18927931 339 18408888464666535543
-19489759 90 18411702080330050481
-200 152 15864063278391942757
-20281389 69 16988559113397246040
-20567600 75 18130792226631024158
-21033648 29 17274526664448904449
-21267235 1 18114750429882053139
-21315759 40 17676768691672431616
-21623969 137 17060064735386473982
-21641784 216 14201680789387308686
-220451 1 17530963583814825050
-2297311 6 18411421713418147889
-23035841 295 18040714766611442562
-23081809 10 16660357061443547264
-23198884 109 18187367622875797472
-23402539 116 18333730234235790444
-23522609 53 17241631445752523964
-23536379 177 18408887322015129360
-23559900 14 18338513166094562489
-23569943 247 17024297523604134658
-3545911 37 18342458127440624049
-397830 11 17986383602353111754
-4073 2 18187089502981032946
-4325135 7 16877660158759184118
-4463277 17 15285357314701879732
-57527293 21 17627805424616937471
-58260988 114 15647919135937656769
-59755656 215 18411139108759738174
-59755656 520 18411412925714957799
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.79
-19.05
-1.64
-1.15
-20.68
-0.38
-0.14
-2.06
--0.45
--3.2
--0.18
-1.07
--0.01
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-902.773
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131590.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131590.sdf
deleted file mode 100644
index 0593171fd0c562e40285180a995ecb56a3fa3548..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131590.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-44352914
-  -OEChem-10052115163D
-
- 73 81  0     1  0  0  0  0  0999 V2000
-   -6.8022   -1.0691    1.6056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.1461   -0.1242    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9979    0.6043   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1761   -1.8800   -1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4053    1.4311    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9648    1.4760    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2131   -1.5138    0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4048   -0.6234    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3721    0.4469   -1.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2204    1.0325    1.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4390    0.8102    0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0628   -1.3581    1.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2223   -0.4233    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2982   -1.6358    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0546    0.7773    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1689   -0.6436    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1752    1.4843   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3918   -1.1497   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2698    2.7756    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6228    1.9810    2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7621   -2.7499    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5976    2.8206   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3688    0.9825   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4656   -0.4001   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0409   -2.5725   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5802    1.6087   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4840    3.9470    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7494   -0.7551   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2210   -4.0388    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1169    4.0734   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4881   -1.8980   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7297   -3.7427   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4186    0.3465    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0368    0.8632   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0311    5.1595    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3377    5.2278   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9393   -5.1577    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1790   -5.0133   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6044    0.0638   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7311   -0.5720   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5803    0.4527   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8336   -0.8189   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6830    0.2056   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8096   -0.4301   -2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0366    1.7273    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2017   -2.1077    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5678   -0.2774    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7590   -2.4808    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0944   -1.9797    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2527    2.2683    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3118    1.4785    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1247    2.8920    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3517    2.1649   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1352    2.2201   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5534    3.9337    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2501   -4.1740    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1259    4.1424   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6833   -2.0067   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4136   -1.9966   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4917   -2.7270    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7017   -3.6788   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2878    0.5015   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5395    1.2297   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7106    1.6668   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5462   -0.0414   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4192    6.0575    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7501    6.1769   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5207   -6.1498    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7300   -5.8918   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7220    0.9606   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7194   -1.3132   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6656    0.5110   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6683   -0.6218   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 40  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 55  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 41 70  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 71  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 72  1  0  0  0  0
- 44 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352914
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-6
-7
-4
-2
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.18
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 0.18
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-6 -0.04
-61 0.15
-62 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 2 10 11 12 13 14 rings
-6 21 25 29 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 2 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C59200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-206.593
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.158
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18057036909504868027
-10675989 125 18340770450238944321
-10693767 8 18202003192600517150
-10930396 42 18268408262749565424
-11115154 58 17917713483566387609
-11135926 11 18410304596350368530
-11377469 6 17917993832623382081
-1361 2 18411139173078265360
-13636023 20 18341889632990398392
-13911987 19 18190484773597086324
-14068700 675 18060422383147824552
-14117953 113 18410577310558704572
-14415360 78 18192989546573530124
-15082195 135 18339070584156739851
-15183329 4 18413107264917361303
-15324884 4 17608669523582525160
-15328829 1 17631754702721611467
-15439362 3 18123191474642846036
-15444296 8 17550961290805532030
-15484559 13 18411133654262328022
-15927050 60 17544775434846745132
-15950262 2 15359128034177216142
-19319366 153 18128527348657934753
-20775438 99 17912912066194584636
-21133410 171 17320389351358885947
-22121540 332 17459727320810336413
-23522609 53 17845112709366926585
-23559900 14 18340204210561821401
-23569914 152 17544723779253887215
-24771293 8 18272650169402808032
-24771750 20 17972052588776046365
-3388396 114 18265631887908495726
-3504750 166 16460501830460980514
-376196 1 17898560136601158401
-3882209 13 17828465995738024154
-4015057 19 18335425617416883083
-4066623 53 18115018594438583220
-42767 46 16845280666850637407
-4353968 344 18124041127360359830
-437795 51 18260546766451110181
-45266715 3 18272085037652894400
-46194498 28 18261098652648066991
-6004065 56 18411699919977578232
-6058803 2 17768263314421360762
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-863.97
-16.17
-6.14
-1.91
-29.44
-0.41
--0.05
--3.96
-11.44
--10.52
--0.34
-2.27
-0.27
-0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1977.088
-
-> <PUBCHEM_SHAPE_VOLUME>
-447.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL131715.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL131715.sdf
deleted file mode 100644
index 0e6b11438f8114c55b7207ff91cd80c8a678d2cb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL131715.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-44352785
-  -OEChem-10052115163D
-
- 73 81  0     1  0  0  0  0  0999 V2000
-   -9.3392   -0.8444   -2.4395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.3476   -0.0657    2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9679    0.5914   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1427   -1.9413   -1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2819    1.4693    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0844    1.4938    0.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3210   -1.4973    0.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3173   -0.6013    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3360    0.3802   -1.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0587    1.0733    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.3300    0.8328    0.8612 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2225   -1.3155    1.8552 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0901   -0.3862    1.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1745   -1.6037    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1437    0.7792    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2520   -0.6426    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2311    1.4669   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4367   -1.1686   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3676    2.7811    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3915    2.0520    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8452   -2.7442    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6632    2.8074   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3921    0.9477   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4834   -0.4355   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0874   -2.5874   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5684    1.5536   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5867    3.9555    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7296   -0.8108   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3126   -4.0258    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1611    4.0473   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4455   -1.8932   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7483   -3.7703   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3316    0.3704    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0582    0.8311   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1115    5.1546   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3902    5.2063   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0024   -5.1577    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2061   -5.0333   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5636    0.0723   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6416   -0.5332    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6533    0.3939   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8092   -0.8169   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8209    0.1102   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8989   -0.4952   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9229    1.7525    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4048   -2.0458    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3750   -0.2130    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6063   -2.4333    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0309   -1.9738    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0410    1.5696    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9090    2.9565    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5175    2.3504    3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2894    2.0878   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1652    2.1803   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4311    3.9543    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3698   -4.1451    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1457    4.1021   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6856   -2.0224   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4036   -2.0031   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4081   -2.7044    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6915   -3.7223   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2253    0.4202   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6129    1.1757   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7147    1.6419   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5862   -0.0793   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5042    6.0554    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7855    6.1451   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5902   -6.1441    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7351   -5.9219   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5815   -0.7885    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8299    0.8741   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6411   -1.2891    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8774    0.3684   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 44  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 55  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 71  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 72  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352785
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.18
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 0.18
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-6 -0.04
-61 0.15
-62 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 2 10 11 12 13 14 rings
-6 21 25 29 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 2 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C51100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-205.7771
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.158
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18128815231979156387
-10675989 125 18339646745018263433
-10693767 8 18201725003257976606
-10930396 42 18340187680372137152
-11115154 58 17989211426180483417
-11135926 11 18337406971297350346
-11181472 205 18411130300894930093
-12047536 79 7780702294012885559
-12608794 3 17976508897246468324
-1361 2 18410577313861881970
-13636023 20 18342176609862452216
-13911987 19 18190206592876096476
-14068700 675 18060143102904663896
-14117953 113 18410298034573750356
-14400156 96 11887084636708198611
-14415360 78 18192711370136971052
-15082195 135 18410849993194522075
-15183329 4 18411419506057820947
-15324884 4 17608672822154351264
-15328829 1 17631192839400073939
-15439362 3 18122911099214686476
-15444296 8 17549836486120676526
-15484559 13 18410571803799448390
-15950262 2 15214734682523387766
-19319366 153 18200304562919988281
-20775438 99 17984691483806496436
-21133410 127 17250340968855355229
-21133410 171 17391606922813435194
-22121540 332 17386544926445732901
-23522609 53 17845394244869273057
-23559900 14 18339644559074744225
-23569914 152 17543880453851187743
-24771293 8 18272091613269560736
-24771750 20 17971772209105640957
-255183 451 18199466567609003679
-3388396 114 18193014638157088478
-3504750 166 16532279053276019402
-376196 1 17898281964422688913
-3882209 13 17899963942731470234
-4015057 19 18334864866470867179
-4066623 53 18041554724933771188
-42767 46 16988554724257395727
-4353968 344 18123481475952371382
-45266715 3 18272086141385766472
-46194498 28 18260819385331986615
-57527452 28 15985116201675219300
-6004065 56 18411420644024136152
-6058803 2 17767701459642434442
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-863.97
-17.3
-6.12
-1.98
-42.11
-0.31
--0.2
--4.84
-15.44
--10.98
--0.2
-1.41
-0.23
--0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1975.815
-
-> <PUBCHEM_SHAPE_VOLUME>
-448.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL132169.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL132169.sdf
deleted file mode 100644
index 2953b57703aacd11e13d479e00e063290a44b792..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL132169.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-44352844
-  -OEChem-10052115143D
-
- 77 85  0     1  0  0  0  0  0999 V2000
-    0.6073   -0.0269    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7442    0.6334   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2877   -2.0682   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0089    1.6000    1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8703   -0.5657   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3520    1.5020    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5218   -1.4935    0.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0996   -0.4960    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5290    0.2464   -1.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2135    1.1143    1.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0774    0.8948    0.9022 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.4436   -1.2791    1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.8556   -0.3022    1.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9691   -1.5407    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3862    0.7593    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4625   -0.6646    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4772    1.4166   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6238   -1.2228   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6555    2.7783    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0776    2.1101    2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0119   -2.7550    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9410    2.7703   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6165    0.8666   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6769   -0.5183   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2454   -2.6321   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7941    1.4398   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9016    3.9701    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9029   -0.9272   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4552   -4.0219    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4582    3.9945   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2682   -1.7906    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8725   -3.8332   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0926    0.4978    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8438    0.8899   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4446    5.1529   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7149    5.1712   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1121   -5.1728    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3066   -5.0814   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3436    0.2209   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4238   -0.3545    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4487    0.5319   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6088   -0.6191   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6337    0.2673   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7138   -0.3082   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9348   -1.1545   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6490    1.8279    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6231   -2.0062    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1186   -0.1136    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4094   -2.3552    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8512   -1.9229    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7249    1.6490    3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5802    3.0232    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8469    2.3927    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5115    1.9722   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4161    2.0588   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1096    3.9950    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5191   -4.1155    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4358    4.0232   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2371   -1.8835   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2363   -2.5960    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5248   -1.9437   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8072   -3.8110   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4105    0.2622   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4071    1.2163   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4765    1.7180   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3964   -0.0107   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8581    6.0673   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1245    6.0975   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6814   -6.1480    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8099   -5.9845   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3509   -0.6010    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6237    0.9888   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4079   -1.0672    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7103    0.5136   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7755   -1.2897   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2805   -0.4914   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6638   -2.1483   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 33  2  0  0  0  0
-  5 44  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 63  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 56  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 72  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 73  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 74  1  0  0  0  0
- 45 75  1  0  0  0  0
- 45 76  1  0  0  0  0
- 45 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352844
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-6
-7
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 0.08
-45 0.28
-5 -0.36
-56 0.15
-57 0.15
-58 0.15
-6 -0.04
-62 0.15
-63 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 21 25 29 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 1 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C54C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-219.3992
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.234
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18056476154269114179
-10675989 125 18339647835887183136
-10693767 8 18201444619292636390
-10930396 42 18339908391581090456
-11115154 58 17989212521291648889
-11181472 205 18411133599398223117
-11607047 191 17199357611550543256
-12047536 79 7853039155356253135
-1361 2 18410860988146697776
-13911987 19 18117868619146683652
-14068700 675 18059861619432951216
-14117953 113 18410018758667819996
-14415360 78 18192429890949669668
-15082195 135 18410570708540304235
-15183329 4 18411700981002876633
-15324884 4 17608392442515639896
-15439362 3 18122912194557928020
-15444296 8 17549837581426981806
-15484559 13 18410574002901812206
-15950262 2 15214736877330803790
-19319366 153 18271800284698160974
-20775438 99 17984692574865365652
-21133410 127 17250623547554316789
-21133410 171 17391046172036217826
-22121540 332 17386548224774959357
-22899556 105 18196381312591878230
-23522609 53 17845113860782665585
-23559900 14 18339927124862384801
-24771750 20 17971773304158803589
-255183 451 18199187291592205975
-3388396 114 18192734258460348318
-3504750 166 16532561623453546802
-3882209 13 17827344489735686714
-4066623 53 18041555828867083708
-42767 46 17060331934171727831
-4353968 344 18051142402690251246
-45266715 3 18272367616373098168
-46194498 28 18261662719377309613
-57527452 28 15913338983134081196
-6004065 56 18411421735040781384
-6058803 2 17767139609337511634
-9831232 110 18338219498296633183
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-876.81
-18.55
-6.07
-1.95
-49.55
-0.02
--0.35
--5.41
-15.8
--11.57
--0.18
-0.84
-0.28
--0.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2009.328
-
-> <PUBCHEM_SHAPE_VOLUME>
-451.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL132170.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL132170.sdf
deleted file mode 100644
index 005da67ac735451887d16cb719de51835d7ffead..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL132170.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-44352845
-  -OEChem-10052115143D
-
- 77 85  0     1  0  0  0  0  0999 V2000
-    1.2534   -0.2987    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1632    0.6736   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8133   -1.9312   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3776    1.4797    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2614    1.5517   -3.6502 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -7.9739   -1.6146    2.0052 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -7.3264    0.8076   -3.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1911   -1.3678    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9732    1.3810    1.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1174   -1.6026    0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4988   -0.5594    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0690    0.3946   -1.9624 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2342    0.9813   -3.1000 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -8.1164   -1.2149    0.8244 N   0  3  0  0  0  0  0  0  0  0  0  0
-    0.8514    0.9180    1.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4612    0.7943    1.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0639   -1.4793    1.8366 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2367   -0.4471    1.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.3636   -1.6748    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9881    0.6895    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0520   -0.7277    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0682    1.4069   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1919   -1.2208   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2760    2.6998    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5966    1.7920    3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5878   -2.8240    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5460    2.7478    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1884    0.9123   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2370   -0.4669   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8050   -2.6366   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3534    1.5488   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5333    3.8874    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4425   -0.8109   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0268   -4.1091    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0620    4.0133   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6949   -1.7769    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4113   -3.7920   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4838    0.4396    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2809    1.0247   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0744    5.1128    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3312    5.1798   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6630   -5.2133   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8413   -5.0583   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7542    0.2467    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8231   -0.3878    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8902    0.6996   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0948    0.5179   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0278   -0.5693    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1635   -0.1166   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0236    1.7225    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2562   -2.2864    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4728   -0.3660    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7968   -2.5432    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2734   -1.9506    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0945    2.7364    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0364    1.2593    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5358    2.0138    3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0538    2.1741   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9963    2.0934   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5320    3.8784    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1032   -4.2523    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0281    4.0847   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6528   -2.6544    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6761   -1.8120   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9718   -1.8530   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3328   -3.7192   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9382    0.4566   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8478    0.1583   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8972    1.8194   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8644    1.4438   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4968    6.0227    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7394    6.1390   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2289   -6.2022    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3284   -5.9252   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6914   -0.7317    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0530    1.2021   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1029   -0.2580   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 33  2  0  0  0  0
-  4 38  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 14  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 67  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 28  2  0  0  0  0
- 23 29  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 32  2  0  0  0  0
- 25 55  1  0  0  0  0
- 25 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 34  2  0  0  0  0
- 27 35  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 37  2  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 40  1  0  0  0  0
- 32 60  1  0  0  0  0
- 34 42  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 41  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 43  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 44  1  0  0  0  0
- 39 68  1  0  0  0  0
- 39 69  1  0  0  0  0
- 39 70  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 42 43  2  0  0  0  0
- 42 73  1  0  0  0  0
- 43 74  1  0  0  0  0
- 44 45  2  0  0  0  0
- 44 46  1  0  0  0  0
- 45 48  1  0  0  0  0
- 45 75  1  0  0  0  0
- 46 47  2  0  0  0  0
- 46 76  1  0  0  0  0
- 47 49  1  0  0  0  0
- 48 49  2  0  0  0  0
- 49 77  1  0  0  0  0
-M  CHG  4   5  -1   6  -1  13   1  14   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352845
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-3
-6
-7
-9
-2
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.04
-11 -0.66
-12 -0.73
-13 0.91
-14 0.91
-15 0.54
-16 0.28
-17 0.54
-18 0.3
-2 -0.56
-20 -0.05
-21 -0.05
-22 -0.01
-23 -0.01
-24 -0.15
-26 -0.15
-28 -0.14
-29 0.09
-3 -0.57
-31 0.44
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 0.3
-37 -0.15
-38 0.54
-39 0.28
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 0.09
-45 -0.15
-46 -0.15
-47 0.13
-48 0.13
-49 -0.15
-5 -0.52
-6 -0.52
-60 0.15
-61 0.15
-62 0.15
-66 0.15
-67 0.37
-7 -0.52
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.52
-9 -0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-22
-1 1 acceptor
-1 10 cation
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 6 anion
-1 7 acceptor
-1 8 acceptor
-1 9 cation
-5 10 21 23 26 30 rings
-5 12 28 29 31 33 rings
-5 9 20 22 24 27 rings
-6 1 15 16 17 18 19 rings
-6 20 21 22 23 28 29 rings
-6 24 27 32 35 40 41 rings
-6 26 30 34 37 42 43 rings
-6 44 45 46 47 48 49 rings
-7 1 9 10 15 17 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-49
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C54D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-229.4085
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-112.777
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 13614516381929236511
-10556698 54 17754145636913837837
-10622 236 17986670364033851155
-11115154 58 17775012254052508897
-13911987 19 18191897641996992732
-14415360 78 18194964265452257052
-15324884 4 17682418166904886384
-15328829 1 17417823829022204619
-15439362 3 18124883619085865552
-15484559 13 18412833499602840510
-15950262 2 15648487609039627156
-19319366 153 18129938009059633440
-21133410 171 17465635924521197554
-22121540 332 17604410951712537789
-22899556 105 18053403019771264350
-23522609 53 17702690833833715873
-23559900 14 18342458200450027809
-23569914 152 17473232420581861677
-24771750 20 18118134790443145236
-3388396 114 18194984958941656406
-3504750 166 16532286746079398210
-3882209 13 17829314806119863642
-3918712 181 16008735906511047037
-4066623 53 18115581527412738172
-42767 46 16630514142633322407
-4353968 344 18052834546895919854
-437795 51 18261394481036085797
-46194498 28 18334572443252883041
-57527306 92 16009035046609079076
-57527452 28 15625958516833632108
-6004065 56 18412269450110898168
-9831232 110 18411695470623613611
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-931.56
-20.11
-5.84
-2.49
-42.33
-0.25
--1.21
-4.73
--13
--12.12
-0.26
-3.55
--0.85
-2.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2135.454
-
-> <PUBCHEM_SHAPE_VOLUME>
-479.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL132348.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL132348.sdf
deleted file mode 100644
index 0c1f53d7c8034d30d1b42bfe209622c6653a909b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL132348.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-44353100
-  -OEChem-10052115143D
-
- 67 74  0     1  0  0  0  0  0999 V2000
-    1.0343   -1.4705   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8460   -1.3596    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5921    2.4889    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3742   -2.2654    4.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6678   -0.4165    2.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5761    0.3415   -0.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9145   -1.3227   -1.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3172   -1.8561    1.3921 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.9206    4.0932    0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0894   -0.8558   -1.5864 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7663   -1.9014   -0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.8055   -2.6533    0.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0927   -2.2160   -1.5920 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6655   -3.2089   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2925    0.7857   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8933   -0.0004   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0623    2.1395   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1298    0.6829   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0643   -0.4796   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3271    1.4636   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2693   -1.6358   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4588    2.5359   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1351    2.7909    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2770    2.0165   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0122   -0.4785   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4793    4.1693    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1018   -2.4485    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7245    1.6615   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4288    2.8405    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3480   -1.7388    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9099   -2.8769   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0335    3.7690    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4124   -0.6338   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8331   -2.3433    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2498    2.8900   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4150    3.9373    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2896   -2.9770   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0340   -1.8692   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3638   -1.5980    3.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1740   -2.6643   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3174   -3.5354    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4189   -2.8154   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1359   -3.9960   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1080   -3.7676   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6617    0.3399   -3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1996   -1.3276   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0603   -0.1971   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0599    4.4003    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2184    4.9312   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2700   -3.4747    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7640   -2.4503    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4285    0.8765   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1517   -1.0589    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7706   -2.7076    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9777   -1.2724    3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3443   -3.7595   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3946    4.6010    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0353    0.2041   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5026    4.8728    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6199   -1.8678    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2851   -2.7076   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4368   -3.1816    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3276    3.0201    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8330    4.8883    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7821   -3.9333   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1086   -1.9583   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6612   -1.6910    5.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 39  1  0  0  0  0
-  4 67  1  0  0  0  0
-  5 39  2  0  0  0  0
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-  6 15  1  0  0  0  0
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-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 26  1  0  0  0  0
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- 11 12  1  0  0  0  0
- 11 40  1  0  0  0  0
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- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
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- 17 22  1  0  0  0  0
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- 30 55  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44353100
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-4
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.56
-10 0.54
-11 0.28
-12 0.27
-13 0.54
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-2 -0.56
-20 -0.15
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 0.33
-28 -0.15
-29 0.54
-3 -0.57
-30 0.27
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.66
-4 -0.65
-5 -0.57
-52 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.37
-6 -0.04
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.5
-7 -0.04
-8 -0.81
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 9 donor
-3 4 5 39 anion
-5 6 15 17 20 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 29 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 20 22 28 32 35 36 rings
-6 21 25 31 33 37 38 rings
-7 1 6 7 10 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C64C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-172.7306
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.532
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18271800280888478047
-10906281 52 17833284377407167205
-1100329 8 18268430131335737036
-11578080 2 16844992555948681697
-11607047 403 13173146347925080087
-12107698 1 18410849962791932822
-12156800 1 17985520442195626608
-12608794 3 17912965839306904250
-12788726 201 18121775303528854416
-13140716 1 18341894065201871997
-13583140 156 17533506629988544157
-14787075 74 17972869538720926455
-14790565 3 17836931470646446581
-15513586 35 16460713203006580864
-19319366 153 17462866271582676809
-20600515 1 17768803178872545180
-20691752 17 17749391446833648564
-20905425 154 18272089434823868556
-21421861 104 18409730673076875849
-23558518 356 18408895044039910293
-23559900 14 18130792196382078676
-3383291 50 18265883839443563322
-35225 105 16808716544464249538
-5265222 85 16251943144910467974
-57527573 199 17975413830266291772
-70251023 43 18198927914000661367
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-753.33
-7.68
-5.71
-2.39
-2.5
-4.55
--2.59
-0.31
-1.83
--0.32
--1.15
--0.44
--2.63
--0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1723.564
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL134536.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL134536.sdf
deleted file mode 100644
index aa9921f34ba3787cb62f346f26a4d01035bf6cc3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL134536.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-44355373
-  -OEChem-10052115143D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-    4.1589   -0.8376   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7571    1.1100    1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4978    0.6691    2.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2788    0.5972    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2244   -2.7758   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2109    1.7591   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2119   -5.4107   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5446    6.8279   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2571   -2.4736    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7129    0.6427    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8599   -0.7187   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2677    1.9994   -0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0956   -0.5914   -0.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4365   -0.8741   -0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2074   -0.0300   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.6441    0.1802    1.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5793   -0.2901   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0686    0.7349    1.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.5359   -1.1894   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0250   -0.0750    0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.4555   -0.2415   -0.8896 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.6780   -2.0931   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2813    1.0776   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2810   -2.4117   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8764   -0.8205   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1071    1.4323   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1727    0.5400   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8728    2.8832   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3349   -1.1437   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5303    3.1737   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1247   -1.5653   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6627   -3.0921   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6177    0.6989   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0660   -3.7835   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2666   -4.4291   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9237   -4.7716   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7595    3.9866   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0100    4.4913   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0156   -0.9770    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2705    5.2963   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0932    5.5427   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7469   -2.3764    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5152   -0.6712    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1654    0.8456   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5761   -0.7587    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0976    1.7947    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2064   -1.0538    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3846    0.7308   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2401    1.9745    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4190   -2.1432   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3394   -0.7294   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8876   -1.2761   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7165   -2.8746   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1047   -4.0907   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1053    2.0094    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5065   -0.2652    3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1284    1.4651    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6291   -5.8176   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8319    3.8345   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0775    4.6818   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8749   -0.1092   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5814   -0.2241    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9739    6.1252   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0928   -5.0022   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6815   -2.5899    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2196   -3.1514    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0377   -1.3788   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9688   -0.7184    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5155    6.8197   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0768   -3.3772    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6726    0.7971    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 33  2  0  0  0  0
-  7 35  1  0  0  0  0
-  7 64  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 61  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 29  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 37  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 53  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 54  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 59  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 60  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 62  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 63  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44355373
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 -0.01
-2 -0.68
-20 0.28
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 0.08
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 0.08
-42 0.28
-43 0.28
-49 0.27
-5 -0.57
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.15
-64 0.45
-69 0.45
-7 -0.53
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-26
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 19 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 20 21 rings
-6 17 19 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-209
-
-> <PUBCHEM_CONFORMER_ID>
-02A4CF2D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-160.3069
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-132.449
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17977948982315923222
-10190108 129 18269573683552625363
-102385 1 17906448823182152502
-1100329 8 18194679495565275494
-11227688 84 18341035325446280495
-11445158 3 17896593079938806551
-12058002 1 17460342987055223974
-12758862 65 17751380584160494419
-12788726 201 18260824848235222080
-13140716 1 18122628524884012455
-13617811 41 18408889538192147268
-13911987 19 18263625377671515220
-140371 6 18408327670364736205
-14068700 686 18269551650818860956
-14394314 77 18411979195419317390
-14790565 3 18410857706850251724
-14918310 93 17488758765178716566
-14955137 171 18337113457500635981
-15131766 46 15193851666862126216
-15219462 58 18053365627410503612
-15320467 1 18411134732209117300
-15439362 3 18051414273139048597
-15840311 113 17632580487461919201
-16087824 20 18266463110463347317
-16112460 7 18270129052873321841
-18393751 57 18197758077221627952
-19301679 30 18264202526290976955
-19611394 137 18114753749174868451
-21033648 29 17916006044723455410
-21133410 127 17755301168423112732
-21796203 349 18118710904439505313
-22223350 30 17697029606742941131
-22311459 1 18410853300498473767
-24180151 248 18127705841763375142
-24771293 8 18057591265112633576
-24771750 20 18043540623407174725
-3178227 256 18337967799684561875
-469060 322 18339092509495320648
-5104073 3 18266458711725434827
-6004065 56 18337666525251488303
-9961470 85 17762601903512668428
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-14.66
-7.73
-1.28
-8.83
-7.88
--0.85
--7.59
--4.51
--0.79
-1.08
--0.87
--0.28
-2.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1819.747
-
-> <PUBCHEM_SHAPE_VOLUME>
-421.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1375418.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1375418.sdf
deleted file mode 100644
index 4c2940a70cb8b19163e2ef42236e8770dbd506ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1375418.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-2727469
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.1239   -1.1649    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4050   -1.2224   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8577   -0.6804   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3146   -1.2469    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8350   -2.5409    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8030    0.1480   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2964    0.2997   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0813   -1.5988   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2791   -0.4384    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5205   -2.4809    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3247    1.0039    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2295   -3.0718   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5096   -3.4596    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9553    0.3884    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0052    0.3500   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0614    0.5805    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3429    0.5292    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3927    0.4910   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3624    1.6921   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3318    1.7091    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5447    0.7321    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4074    3.0862   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3768    3.1032    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4146    3.7917   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4074    0.6501   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3741    0.6795    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1299   -1.9352   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5881   -3.7822   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7745   -4.5106    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4057    0.3480    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4946    0.2796   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8524    0.5994    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9414    0.5313   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3573    1.1564   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3026    1.1868    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0085    0.2448   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9721    0.2689    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8142    1.7929    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4366    3.6224   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3823    3.6529    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4495    4.8772   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2727469
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-20
-13
-4
-19
-11
-17
-12
-9
-21
-8
-10
-5
-14
-7
-18
-6
-15
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 0.51
-10 0.14
-11 0.05
-12 -0.14
-13 -0.11
-14 -0.15
-15 -0.15
-16 -0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.82
-20 -0.15
-21 0.14
-22 -0.15
-23 -0.15
-24 -0.15
-27 0.4
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-5 -0.34
-6 0.51
-7 -0.14
-8 0.49
-9 0.13
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-3 1 4 9 cation
-3 1 5 10 cation
-3 2 3 8 cation
-5 1 4 5 9 10 rings
-6 1 3 8 10 12 13 rings
-6 11 19 20 22 23 24 rings
-6 7 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00299E2D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.3576
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-43.212
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18341316852337008055
-10165383 225 18261119608052181756
-10411042 1 17906170655710788818
-10483366 6 18263101997884989612
-10615611 76 17774460278156811721
-10763959 59 18264204721193227933
-10937287 8 18194965381784427428
-1200032 147 17968668241037214916
-12035758 1 18191280777208133552
-12166972 35 18201155430179810410
-12236239 1 17702941432032000003
-12616971 3 18130780132351291239
-13533116 47 18411983546674888405
-13583140 156 16951100929302202235
-13878862 14 18263344967667384637
-13955234 65 18336824195732829155
-13965767 371 17971453329802171900
-14170010 4 18412542094566048930
-14251764 75 18120659286183647156
-14429380 56 18337659859709983469
-14528608 73 18342738533577055133
-14848178 96 18340205296808706393
-14849402 71 18410576184786837864
-151778 21 18335707195082463628
-15322687 12 18341614862431555568
-15342168 16 18336264651709124229
-1768 85 18410299150753680881
-17810953 82 18409729594771474844
-17844677 252 18338239241970921421
-19427546 62 18409730668903890323
-1979834 28 18186804707609662589
-21033648 144 18337662100907302535
-21033648 29 17749096769549450389
-21033650 10 15697460856898380107
-21049683 118 17896303861458158915
-21344244 78 17974549326717745962
-21860390 5 18272656693093770102
-22122407 14 18199481982816341601
-23559900 14 18408885109669622499
-23845131 108 18262519311459915091
-3178227 256 18334862675758068418
-397830 11 18041293153457905137
-44555599 121 18128543666025287137
-474 4 18411135857094552443
-5104073 3 18334856151781873931
-513532 50 17632301190044527868
-5312544 6 18413673517294620449
-53794403 172 18335987579100434740
-57527573 199 17487311971813301184
-6034566 193 17900549178774103837
-7808743 9 17759246580540117340
-9849439 229 18124588940930995456
-9999458 23 18334577919331495422
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-469
-14.43
-4.14
-1.11
-27.68
-0.31
-0
--8.26
-0.13
--8.25
-0.02
-0.3
--0.72
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1034.129
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1375640.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1375640.sdf
deleted file mode 100644
index c3d572ea1aa5e33f9507ef7b578b7e14c4762648..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1375640.sdf
+++ /dev/null
@@ -1,405 +0,0 @@
-2744272
-  -OEChem-10052115143D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -2.8175   -2.4229   -0.7879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5060    0.0421    0.8427 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6011    0.5715   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2186    2.1661   -0.6024 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5189   -0.8431   -0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5911   -1.1658    0.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0970   -2.4166   -1.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9078    0.7180    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5601    1.8376   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4199    1.2883    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8923    1.3142    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1907    0.0961    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4813    2.7017   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8022    0.0523   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9943    0.4562    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0390   -1.3219   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8047    0.9240    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1964   -0.2152    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7168   -1.4262   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2782   -1.8246    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0439    0.4213    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2805   -0.9530    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1174    0.9452    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2306    2.3569    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0124    2.1213   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9384    3.5045   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2197    3.1638   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7160    1.2142    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6412    1.9980    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8969   -0.0007    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4782   -2.8930    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8253    1.1000    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2456   -1.3442    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9872   -2.8831   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4739   -2.6478   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2744272
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-132
-69
-37
-136
-121
-152
-81
-16
-118
-111
-133
-73
-93
-38
-135
-99
-3
-147
-90
-82
-120
-28
-149
-68
-106
-103
-25
-124
-128
-141
-22
-151
-54
-66
-33
-108
-48
-56
-8
-158
-113
-157
-20
-130
-107
-150
-122
-126
-10
-100
-94
-29
-89
-97
-115
-109
-143
-64
-87
-116
-96
-27
-88
-83
-127
-24
-75
-58
-79
-13
-146
-17
-30
-80
-63
-129
-148
-7
-131
-60
-23
-72
-105
-14
-53
-153
-65
-9
-51
-12
-95
-50
-137
-102
-40
-46
-101
-123
-47
-161
-159
-140
-145
-160
-92
-112
-31
-77
-134
-84
-57
-70
-91
-35
-11
-156
-41
-19
-4
-110
-104
-59
-78
-44
-5
-43
-32
-117
-114
-144
-34
-154
-26
-52
-139
-42
-6
-98
-55
-76
-67
-138
-155
-71
-125
-86
-74
-45
-142
-36
-18
-2
-119
-15
-21
-62
-39
-61
-85
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.2
-11 0.46
-12 0.36
-13 0.18
-14 0.08
-15 -0.15
-16 0.18
-17 -0.15
-18 0.16
-19 0.72
-2 -0.08
-20 -0.15
-21 -0.15
-22 -0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.57
-5 -0.62
-6 -0.62
-7 -0.9
-8 -0.01
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-4 5 6 7 19 cation
-5 2 4 8 9 10 rings
-6 14 16 17 20 21 22 rings
-6 5 6 12 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0029DFD000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.4305
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 9222961399764903474
-12107183 9 18338243652981949609
-12236239 1 18409167731845595873
-12422481 6 18060420200993046015
-12596602 18 14189566455607055831
-12616971 3 18334012835084776073
-12623949 98 17845943914340631926
-13167823 11 18334575789275246377
-13402501 40 18271810090172548671
-13533116 47 18202566197981921984
-13551218 46 18342459262008725359
-13862211 1 17967808323805780856
-1420 369 18411136935110147226
-14251751 18 18411979174118326897
-14341114 176 18272934912004929417
-14420673 8 18411707552208569543
-14528608 73 8646773291853171345
-15250474 111 18126277777974806095
-15348495 7 17774995838718709875
-15537594 2 18040713628413681915
-15575132 122 8286213738534957451
-17844677 252 17967532376668900757
-1813 80 17966969413529488276
-18222031 100 18261115141054039232
-19141452 34 18272646870271454903
-193927 3 18334020501168792065
-19784866 240 18411989039763824217
-1979834 28 17632305561561645206
-20028762 73 18410290332732674147
-20645477 70 18114183081001444716
-21267235 1 18333736823359064307
-21403212 168 18341898451512928889
-23522609 53 17824291252686759845
-23559900 14 18272927254173556832
-2767999 5 11167940255840467123
-2838139 119 7997969055124261986
-2916195 48 8502360131672887302
-29717793 49 18335133224627796981
-3004659 81 18333736835584830052
-312425 54 17989208109885157091
-338550 245 18411420647828597199
-34797466 226 12612755696663465569
-351380 3 18113613478185607499
-465052 167 18407763633710554102
-5104073 3 18339930436878171809
-559249 180 18408317771008171553
-5924683 9 17273966021293873639
-59682541 52 12757422805454162504
-7970288 3 18260824852593856674
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.68
-15.61
-2.5
-1.15
-6.69
-0.1
-0.05
-8.17
-2.68
--0.96
--1.17
--1.31
--0.02
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-916.223
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1381197.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1381197.sdf
deleted file mode 100644
index 702f1799dbbed3e0f7464656e06e4014a2c37937..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1381197.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-6620116
-  -OEChem-10052115143D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -7.7671    0.7235    0.0443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1220   -1.1671    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4074   -1.1826   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8616   -0.6676   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3117   -1.2750    0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8168   -2.5633    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2858   -0.4543    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7892    0.1924   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5030   -2.4877    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0882   -1.5747   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3485    0.9874    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2867    0.3240   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4806   -3.4543    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2052   -3.0514   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3906    1.6782   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3680    1.6892    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9881    0.3710   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9505    0.3983    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3774    0.4945   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3397    0.5216    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4523    3.0718   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4296    3.0827    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0532    0.5698    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4718    3.7739   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3916    0.6962   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3668    0.7185    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1394   -1.8883   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7330   -4.5084    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6208   -3.7521   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4718    0.3114   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4046    0.3601    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3761    1.1451   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3357    1.1648    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9204    0.5305   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8530    0.5789    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4851    3.6101   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4447    3.6296    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5197    4.8589   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6620116
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-12
-2
-18
-6
-10
-7
-17
-13
-19
-14
-11
-8
-15
-3
-9
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.49
-11 0.05
-12 -0.14
-13 -0.11
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.51
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-27 0.4
-28 0.15
-29 0.15
-3 -0.82
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.65
-5 -0.34
-6 -0.34
-7 0.13
-8 0.51
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-3 2 5 7 cation
-3 2 6 9 cation
-3 3 4 10 cation
-5 2 5 6 7 9 rings
-6 11 15 16 21 22 24 rings
-6 12 17 18 19 20 23 rings
-6 2 4 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-006503D400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5532
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-43.212
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18341598327303169191
-10165383 225 18261119608062731260
-10411042 1 17906453230204401998
-10483366 6 18263101997890264364
-10615611 76 17774460278140980977
-10937287 8 18194965381805519940
-1200032 147 17968668241047757924
-12035758 1 18191280777213401800
-12166972 35 18201155430206197162
-12236239 1 17702941432047817803
-12616971 3 18130780128051049191
-13533116 47 18411702067408478709
-13583140 156 16879043339527580091
-13878862 14 18263346067163181645
-13955234 65 18336824195722286147
-13965767 371 17971171854841285500
-14170010 4 18412542094571330178
-14251764 75 18120659286194196652
-14429380 56 18337660959216342973
-14528608 73 18343020008548510517
-14848178 96 18340205296835080152
-14849402 71 18410858759290974576
-151778 21 18335707195103556132
-15322687 12 18341614862436836816
-15342168 16 18336265751189103501
-1768 85 18410299150732588361
-17810953 82 18409729594776749596
-17844677 252 18338239241965653157
-19427546 62 18409449193916636659
-1979834 28 18186803608082210565
-20157964 124 18410011031530848981
-21033648 29 17676758795767231581
-21033650 10 15697460856829840811
-21049683 118 17968361455474981347
-21133410 127 17967810612871792300
-21344244 78 17974830801704986634
-21860390 5 18200597995259803094
-22122407 14 18199481982805792105
-23559900 14 18408604734188715363
-23845131 108 18262519311417723587
-3178227 256 18334862675763349674
-335352 9 18411703184627379686
-397830 11 17968955183954900817
-44317340 157 18412823586812331959
-44555599 121 18128543666030568393
-474 4 18411135857068172187
-5104073 3 18334856147471082387
-513532 50 17632301190055070884
-53794403 172 18335987579116258996
-57359948 33 13110965314393131115
-57527573 199 17487313071335478464
-6034566 193 17900549178747730077
-7808743 9 17831304174593869532
-9849439 229 18124588940936276696
-9999458 23 18334577919347326166
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-470.87
-14.79
-4.11
-1.11
-29.31
-0.34
-0
--8.5
-0.11
--8.32
-0.01
-0.29
--0.71
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1031.193
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL139517.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL139517.sdf
deleted file mode 100644
index 105d200b3af362deb1d641ec62f7eb4d08bf1be4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL139517.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-5480817
-  -OEChem-10052115143D
-
- 36 41  0     0  0  0  0  0  0999 V2000
-    3.8550    3.8878    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8548    3.8877   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.3075   -3.5366   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3075   -3.5364   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3919    1.8896    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3918    1.8897    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0001   -3.9267   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3408   -0.5562    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3409   -0.5562    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6999    0.7280    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6999    0.7280    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6944   -1.7890    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6946   -1.7890    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7088   -0.0185    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7088   -0.0185    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6956    1.4170    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6957    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1497   -3.1684   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1498   -3.1682    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9745   -0.6529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9746   -0.6528    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8821    2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8820    2.1665   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1513    0.1039   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1512    0.1040   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1036    1.4918   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1034    1.4918   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0506    2.8421    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0506    2.8421   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002   -4.9407   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0520   -1.7353   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0521   -1.7354    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1128   -0.4027   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1129   -0.4024   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0383    2.0484   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0381    2.0485   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 19  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 27  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 33  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 34  1  0  0  0  0
- 26 35  1  0  0  0  0
- 27 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5480817
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.05
-11 -0.05
-12 0.09
-13 0.09
-16 -0.15
-17 -0.15
-18 0.54
-19 0.54
-2 -0.18
-20 -0.15
-21 -0.15
-22 0.18
-23 0.18
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.27
-29 0.27
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.05
-6 -0.05
-7 -0.49
-8 -0.01
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 5 8 10 14 16 rings
-5 6 9 11 15 17 rings
-5 7 12 13 18 19 rings
-6 14 16 20 22 24 26 rings
-6 15 17 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-0053A17100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.7964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.444
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17982713463174683264
-10967382 1 18410575050308972578
-1100329 8 18265329513262927786
-11370993 70 18410854360616586001
-11513181 2 18202280273578115431
-12107183 9 17476644179019117145
-12173636 292 18266738163455693468
-12788726 201 17757823807908118882
-12925494 130 18050847720003549593
-13140716 1 18265334095486091274
-13583140 156 16878484817701154680
-138480 1 17762055436947098018
-14466204 15 18338509717215043192
-14787075 74 18130504236342126693
-14790565 3 18410860957687002245
-15042514 8 18192153922099647171
-15196674 1 18410855464423408421
-15320467 1 15384438018191373349
-15664445 248 17480871818175728479
-15927050 60 18412545396663573102
-16087824 20 18339641270285485671
-16728300 4 17245521415007357778
-18681886 176 18411694375301380496
-19591789 44 18410855464423129095
-20510252 161 18053950824957004938
-20775438 99 15610703140511855287
-21033648 29 18341320154439683632
-21236236 1 18268993274747413191
-21859007 373 17897136093113865140
-22182313 1 18267048152641732211
-22393880 68 18197505025868749621
-23227448 37 18340487871402202340
-23366157 5 18042973055893949619
-23558518 356 17972318688186269450
-23559900 14 18051124788026361291
-283562 15 18049716614137031259
-3298306 158 18341333305771046148
-335352 9 18410856556241699446
-350125 39 18410013234279853321
-5104073 3 18408323297824493440
-5265222 85 18265347273474241396
-6138700 20 18267308621624202470
-6371009 1 18338498803223050213
-6443956 14 17761496893745725462
-7364860 26 18194964037127477783
-7808743 9 18194117654056801632
-9709674 26 18271250516611424622
-9981440 41 18408603660731221729
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-532.71
-10.16
-5.03
-0.6
-0
-1.81
-0
--8.35
-0
-0
-0
-0
--0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1234.256
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL140600.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL140600.sdf
deleted file mode 100644
index cb3f4c7d181cfdaae33884a2968db8474506a3fc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL140600.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-9981346
-  -OEChem-10052115143D
-
- 53 60  0     1  0  0  0  0  0999 V2000
-    1.4574   -1.6394   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3096   -0.5918    1.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5847   -3.2315   -0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0411   -2.3906    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1050    1.2288    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4806    0.4957   -0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5012   -1.7241   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9039    3.2387    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3098   -0.6686   -0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8294   -1.4214    0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7907   -2.3393   -0.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.6140   -2.2081    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1127    0.6536   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8406   -0.4044   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4676    1.9718   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2291   -0.0064   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3710   -0.3592   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9135    1.8200   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7368   -2.3492   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7918    2.7045   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8094    2.3422   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7208    1.2951   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7792   -1.3700    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9500   -2.3790    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5167    3.6531    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2178    2.3461    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0652    1.8575    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0284   -3.7263    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0355    4.0956    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1110   -1.8473    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4121    3.7226    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3353    4.5909    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3562   -4.1428    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3858   -3.2169    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6765   -3.3815   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0606   -1.7072    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8721   -3.1993    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6569   -1.2518   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9823    0.3445   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2849    0.0631   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5546   -0.1668    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2752    4.1916    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3612    4.2762   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0879    1.6993    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2366   -4.4692    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2033    4.7935    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9477   -1.1584    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6808    3.8889    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4225    4.1130    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5001    5.6590    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5829   -5.2045    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3018   -3.8621   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4159   -3.5550    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 27  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 29  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 30  2  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 44  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 51  1  0  0  0  0
- 34 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9981346
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.34
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.68
-21 -0.14
-22 0.09
-24 0.66
-25 0.44
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.65
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.57
-41 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.5
-53 0.15
-6 -0.04
-7 -0.04
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-3 3 4 24 anion
-5 1 9 10 11 12 rings
-5 6 13 15 18 20 rings
-5 7 14 16 19 23 rings
-5 8 21 22 25 27 rings
-6 13 14 15 16 21 22 rings
-6 18 20 26 29 31 32 rings
-6 19 23 28 30 33 34 rings
-7 1 6 7 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00984DA200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-141.471
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-93.232
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18196931283005748799
-10675989 125 18263343911569744031
-10967382 1 18050570642724345669
-1100329 8 18338234856234227793
-11513181 2 18130506439270220294
-11534866 41 16884411392214904723
-11578080 2 17460004435973183470
-12553582 1 18052264998664488204
-12788726 201 17615408494942796720
-13140716 1 18411134727565743329
-138480 1 18338234980893962682
-13911987 19 17757827827681178805
-140371 6 18127980697963003036
-14178342 30 18338785840435714568
-14223421 5 18267589185429133533
-14725015 67 17836643402789285592
-14790565 3 17906744600300147716
-14955137 171 18049459058006557539
-15320467 1 18410575110443438739
-15324884 4 17846501375046449310
-15484559 13 17908414759269134253
-15513586 35 16535022691643029696
-15815584 197 17616272698012489390
-15927050 60 18339928215742003037
-15950262 2 15480675552329077961
-16112460 7 18270696294216405809
-16728300 4 17467024904038268624
-17492 89 18337669823201082163
-19319366 153 17605847919021324962
-19591789 44 17977950086085328447
-19930381 70 17905606953873456755
-20028762 73 18200589186767051999
-20600515 1 18127691526647568968
-20642791 35 18196104454102986927
-20905425 154 18269282433166999836
-21033648 29 17841972426178823513
-21133410 32 16374994310850671210
-21421861 104 18263645241504706307
-21796203 349 17833591969979629256
-22113638 7 18265893545157067877
-22393880 68 18339654441757406764
-23558518 356 18262242226276857945
-23559900 14 18413669110716079980
-283562 15 17764315328864498969
-3178227 256 18193854643655998361
-350125 39 18122909986633079188
-3882209 13 17979594066085277503
-392239 28 17977105987113677929
-469060 322 17977677733730379793
-484989 97 18335135376801979743
-5265222 85 16826734886450808206
-5309563 4 17618224348711345595
-59755656 215 18121499317408980725
-70251023 43 18124620783644486878
-9709674 26 18412826906363200461
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.41
-8.43
-6.54
-0.88
-3.56
-2.24
-0.06
--2.03
--0.64
--1.07
--0.52
--0.73
--0.47
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1543.368
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL141247.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL141247.sdf
deleted file mode 100644
index dc1508fdea7959fc16908e41bc3763a261ee6174..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL141247.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-445840
-  -OEChem-10052115143D
-
- 39 42  0     1  0  0  0  0  0999 V2000
-   -5.5785   -0.4474    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9756   -1.8015   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8688    1.1481    0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279   -0.1568    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5592    0.4455    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5649   -0.7879   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4160    1.1587    0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0792    2.2120   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1950    3.2464   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4313    2.4040   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0902   -0.2704    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2674   -1.0286    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4166   -0.1138    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8593   -0.8841    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2652   -2.3965   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8312   -2.2704   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0225   -3.0190   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6609   -0.6273   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9729    0.4065    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6346    1.6077    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0242    1.5802    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9162   -0.7753   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6848    0.3699   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1136    1.4706    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1467    1.8055   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0811    2.6390   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9408    3.8810    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3497    3.8956   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0419    2.8442    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0524    2.2207   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1833   -2.9695   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0771   -2.8466   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9731   -4.0947   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2243    0.8435    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1487    1.3663    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1123    2.5479    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5913    2.5000    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3831   -1.7443   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7672    0.3247   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 17  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-445840
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-7
-4
-10
-11
-12
-2
-5
-8
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 0.3
-11 -0.14
-12 0.09
-13 0.54
-14 0.12
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.69
-19 0.43
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-3 -0.66
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-5 -0.55
-6 -0.62
-7 0.44
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 3 7 11 12 13 rings
-5 3 7 8 9 10 rings
-6 11 12 14 15 16 17 rings
-6 6 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0006CD9000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.9441
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.106
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18410292498055203856
-10165383 225 18272376330814327761
-10319926 262 18340472431849497818
-10411042 1 17978229684563101803
-10595046 47 18335701710878374082
-11578080 2 13612868132147331401
-11595378 159 17677035893982571200
-12107183 9 18046616803680682218
-12236239 1 17894629266446344434
-12390115 104 18271538481104657121
-12596602 18 16878226475803468024
-13073987 5 18335135423809490042
-13402501 40 18342457040935698256
-14251764 75 17981895146702091617
-14341114 176 18410298029740615220
-14508225 48 17982717860862263927
-15042514 8 18265057014973386163
-15183329 4 18410857647121298290
-15196674 1 18410856551551268272
-17844677 252 18338523036187754288
-20281389 69 18408884040750058976
-20645477 56 18413674607989447227
-20645477 70 16988575559169992174
-21033648 29 18272076202351701336
-21236236 1 18413106169320899269
-21279426 13 18270122288985275350
-21315764 268 18410851088416450660
-23227448 37 18412544335795399964
-23402539 116 18340201998384703503
-23557571 272 18343869913414060364
-23559900 14 18271800297815399264
-245318 6 16665725105139750660
-283562 15 18411418372513509163
-3004659 81 18410859846471666298
-34797466 226 17846508058141674836
-350125 39 18411983593576546377
-3545911 37 18342460348318582698
-4073 2 18115030818343165250
-4214541 1 18412263952283480304
-5104073 3 18189623748096038235
-5283173 99 18412825781261227464
-5969126 39 18128246977873344399
-59755656 215 18342183237471984198
-6327066 14 18190454970534695909
-7808743 9 18410007723862842352
-9981440 41 18260838064124113091
-9995097 60 18343585123334474974
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.67
-14.76
-3.15
-0.65
-22.94
-0.4
--0.01
-4.84
-0.4
--3.98
--0.43
--0.09
-0.08
-0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.553
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1419458.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1419458.sdf
deleted file mode 100644
index 2b732fbbcac07bcbf6131da5aadd0630c4475a25..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1419458.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-1035509
-  -OEChem-10052115163D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -5.9111    0.2842   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8674   -1.3115    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5403    1.1487    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8514    2.3013    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5602    1.9889    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5556   -0.0501   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9704    0.7238    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0900    1.6690   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5047    3.4731   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1896    0.1343    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2219   -0.3310   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7122    0.0683    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1438   -1.3082    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4577    0.6255    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9456    1.1228   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3630   -1.9740    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3412   -1.9738   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7997   -0.0569    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7794   -3.3053    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7578   -3.3050   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8530    2.1626   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9768   -3.9706   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5797    0.5184   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1769    0.9695    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5933    1.4556   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8575   -0.8339    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8950    0.9807   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1921   -1.2064   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2132   -1.4696    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1744   -1.4693   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9499   -3.8237    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9115   -3.8233   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3011   -5.0071   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9311    1.7388    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5404    3.7910    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2008    4.2121   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0135    2.0635   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3973    2.5219   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0880   -1.5971    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7361    1.6659   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4768   -2.2534    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  5  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 21  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 24  2  3  0  0  0
- 11 27  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 28 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1035509
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-10
-9
-5
-6
-2
-3
-7
-11
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 0.24
-10 -0.51
-11 -0.62
-12 -0.2
-13 0.05
-14 0.14
-15 0.21
-16 -0.15
-17 -0.15
-18 0.72
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.37
-22 -0.15
-23 0.09
-24 0.3
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-29 0.15
-3 0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.4
-36 0.4
-37 0.06
-38 0.15
-39 0.15
-4 -0.42
-40 0.15
-41 0.15
-5 -0.23
-6 -0.41
-7 -0.37
-8 -0.41
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 11 acceptor
-1 2 acceptor
-1 7 donor
-1 9 donor
-3 3 6 15 cation
-3 8 9 21 cation
-5 1 6 8 15 21 rings
-5 3 4 5 12 14 rings
-6 11 23 25 26 27 28 rings
-6 13 16 17 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000FCCF500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.8452
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194964265009132032
-10119406 146 18339084791407570822
-10319926 262 18341601655728653176
-10411042 1 17978229693073895595
-11227688 84 17111856422748229414
-11315181 36 17561366201288235688
-11524674 6 17346595274845656262
-11796584 16 18342177757236145346
-12616971 3 16950569913084371628
-12643181 29 18411696587235690570
-14118638 360 10519992556651402060
-14790565 3 18122626050681968289
-14844126 61 18339926034046420195
-14866123 147 18337674221764674979
-15021287 119 17240771700172730933
-15042514 8 18337393872269238627
-15131766 46 15360546438009375583
-15250474 111 18261376846644985698
-15849732 13 17822011995515565189
-15927050 60 18410852123546202219
-16087824 20 18410854383632020567
-16114785 44 15625127264373349571
-17093844 174 18272929462340368466
-17844677 252 18268434701903470280
-18927931 339 18340211894385063894
-21236236 1 18411138077898878874
-220451 1 17748823013098260850
-23081809 10 18041278868396639092
-23559900 14 18341324595778349608
-249057 3 18335139795316206900
-335352 9 18411135844394611477
-3610482 184 17968394419696675934
-4015057 19 17845355791114708009
-4073 2 18259989314662709922
-4403749 210 17916574475661651310
-44802255 64 17386274433764026063
-5104073 3 18341046402720564792
-5171179 24 17771333451233063561
-5364581 5 18054775446046812296
-559249 180 18410009948692876679
-58260988 114 16443924880706397323
-5969126 39 18199742721216219247
-59755656 215 18340209588229972126
-59755656 520 17167863071334210202
-6431902 208 18336827623707691466
-6669772 16 18269840818108951063
-7226269 152 18272933786971989713
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.66
-19.49
-3.77
-0.81
-44.69
-2.12
-0
--5.21
-0.21
--7.71
-0.01
--0.59
-0.61
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1147.677
-
-> <PUBCHEM_SHAPE_VOLUME>
-276
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL14217.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL14217.sdf
deleted file mode 100644
index c266af8139d94773971ac33d48bfdd0c37cad4b8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL14217.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-44269404
-  -OEChem-10052115143D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-    0.9856    1.9445   -2.6065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.3892   -1.8386    0.5905 O   0  5  0  0  0  0  0  0  0  0  0  0
-    3.8650   -1.6837    2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2332   -0.7785   -0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1950    2.3252    0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2849   -1.4167    1.0109 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.9815    0.4308    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1942    0.9117    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1983   -0.0546    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5684   -1.0966   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2071    1.1339    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4693    0.6593   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2024    2.1478    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5886   -0.1384    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2587   -2.2194   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9790    2.7951    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2924   -1.2551    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6353   -2.2790   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2539   -0.1311    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9162    0.9691   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4855   -0.6119    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1478    0.4883   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9324   -0.3022   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5349   -1.3573   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1086    2.5809    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1153    0.6522    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7475   -3.0174   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9130    3.7555    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3635   -1.3225    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8901   -0.3630    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2003   -3.1379   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5108    0.7204   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8862   -0.6591   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  6  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 33  1  0  0  0  0
-M  CHG  2   2  -1   6   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44269404
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 -0.15
-11 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.52
-20 0.18
-21 0.13
-22 -0.15
-23 -0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.52
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 0.03
-5 -0.62
-6 0.91
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 7 8 9 10 rings
-6 12 19 20 21 22 23 rings
-6 5 7 8 11 13 16 rings
-6 9 10 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A37F5C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.9733
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.013
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18193281785086690598
-10062212 137 18335987489011310995
-10319926 262 17773587214580285922
-11578080 2 18188750800357626276
-11582403 64 16407007368701876088
-12236239 1 18334020479841642044
-12363563 72 17988371471983647581
-12553582 1 18201729487145434247
-12633257 1 16200138937370617922
-12788726 201 18341910583624694521
-12824470 246 18334851706163148072
-12892183 10 14117535246054120299
-13009979 54 18336555932180463392
-13140716 1 17988367091433523505
-13583140 156 17130408109408623802
-13911987 19 16518251883997822756
-14178342 30 18058174920876152152
-15042514 8 18200317606809558609
-15842332 3 18190767295855181572
-16752209 62 18342465811675329729
-17349148 13 18335707134678569271
-1813 80 18113905905687839982
-18186145 218 14851601111637322269
-19784866 240 18113900429367147310
-200 152 18040720259536900049
-20511986 3 18334288777901218044
-20600515 1 17917433086083279041
-20626108 58 18261103097596261710
-21033648 29 15841279181345805835
-21065201 7 17845667927835914932
-21304303 282 17693920913804755693
-221357 26 16515677849561611863
-23366157 5 17980196710522042049
-23419403 2 18051939710773961356
-23557571 272 17417547816637459605
-23559900 14 17773894003867268884
-23598288 3 18192169130389133353
-25147074 1 18336000696036246268
-25222932 49 17624696052187060415
-3004659 81 18410864286465414135
-335352 9 18130796677008543661
-3411729 13 17558825337254185672
-46194498 28 15502664848481850590
-463206 1 18339356474054330467
-5104073 3 17701548531457494251
-5281201 14 16370438973181297511
-57527293 21 16916774223954683990
-602551 16 17988650657653235514
-633830 44 14418404547000925599
-6438754 60 17168410593548657202
-7471813 234 18040156206246811348
-77492 1 18189353315464725868
-7970288 3 18343014532133983703
-8863177 126 17904212769452447499
-9658208 31 16697834894529330001
-9709674 26 17697599149851144711
-9841814 1 17987244515356854561
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.52
-10.03
-2.62
-1.78
-0.68
-0.69
-0.65
--8.45
--0.95
-0.96
--0.64
--2.05
-0.51
--2.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1010.562
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1421720.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1421720.sdf
deleted file mode 100644
index 94650605a1e7acd71647f15a636b962b2e122042..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1421720.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-718180
-  -OEChem-10052115163D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    1.9381    1.8703    0.1312 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2369   -0.3425   -0.7455 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3853   -1.1382   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3961    0.9185   -0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4617   -0.6046   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7643    0.8129   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2575    0.7654    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8079   -0.5165   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9106    0.5837   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7698    0.2910   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4518    0.0721   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5943    1.0151    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7308   -1.5847   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6617    0.2553    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4870   -0.0595    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0631   -1.3433    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8244   -0.3132    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7606   -0.6817    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0779    0.6648   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6387    1.8912   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6023    1.9058   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9324    2.0148    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4103   -2.5917   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8047    0.6145    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5262    0.1121    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7717   -2.1668    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9671   -0.4447    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7270   -1.1338    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-718180
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-40
-4
-29
-46
-38
-12
-31
-21
-48
-9
-39
-5
-7
-34
-35
-22
-18
-27
-6
-30
-26
-11
-8
-32
-37
-42
-1
-47
-20
-16
-33
-24
-13
-19
-10
-25
-43
-15
-23
-50
-14
-3
-41
-36
-17
-44
-28
-45
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.08
-10 -0.14
-11 0.57
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.11
-2 -0.08
-21 0.37
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.57
-4 -0.49
-5 -0.57
-6 0.24
-7 0.04
-8 0.23
-9 0.44
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 3 acceptor
-1 4 donor
-5 1 5 7 8 9 rings
-5 2 10 14 17 18 rings
-6 7 8 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000AF56400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.754
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.443
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18041833026230791512
-10354089 29 17988927786112460656
-10688039 33 18335700520524385732
-10912923 1 17418085546505618909
-11046707 91 15647054876300008941
-11287383 113 17095525106447900100
-11315181 36 16732704947925837365
-11545043 162 17676204676298426637
-11796584 16 16877659054641073811
-12107183 9 17197998288423090059
-12236239 1 17489586770485317009
-12596602 18 17846498144982901795
-12916748 109 15769783467872256621
-13288520 33 16298385760431666253
-13533116 47 13686030765113880156
-13675066 3 18334008384955449212
-13685833 64 17749114409122325787
-13914758 101 18341609279807520181
-13955234 65 18410287043705103808
-1420 363 17894914022609192651
-14251764 18 17775560966552677100
-14251764 75 17761774370853078704
-14252887 29 18341613673020818534
-14341114 176 18411704291721275656
-14341114 328 17346887753908211307
-14386348 63 17748827414643206139
-14455015 7 18187085035513028402
-14528608 73 11386371451838204130
-14848160 23 17822009817755941363
-14849402 71 17630879594598487992
-15183329 4 9655587300506968223
-15238133 3 16415204485394424352
-15880784 105 18335987566610937859
-17844677 252 18334296452691518300
-17870717 6 16225767415848753003
-18222031 100 15864072082784768894
-18785283 64 18042688497574443012
-193927 3 17023197032491412873
-19489759 90 17095235909325524749
-20281389 69 14764629694324416067
-20374829 77 16298386877202277977
-20432913 95 18407762529935503579
-20645477 70 18339634547822429782
-21033648 29 18265313101986966389
-21267235 1 18341050723484141590
-212916 134 15051727569114718247
-21623969 137 18335139787100597738
-21682296 61 18266743484741312126
-23035841 295 15647053759761512385
-23402539 116 16128648661600004925
-23557571 272 17023173877811050540
-23559900 14 16588307245739215781
-239999 70 17675926504283071824
-25147074 1 17915734482235702229
-268830 7 16916770925288393184
-26918003 58 18260266352384302505
-2916195 48 13398626147901088683
-29717793 49 13045936877027928762
-314173 85 17385445410470377877
-4072396 5 10447650146199511428
-4325135 7 16370733672952714340
-465052 167 18261391123026060570
-5104073 3 18337945672028923032
-542803 24 16415478263736817068
-5718773 13 17605565551567227179
-602551 16 16660648487521658666
-7495541 125 17167865283543054060
-8863177 126 18186807997570403082
-960060 61 12179845013133751110
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-362.3
-14.47
-1.41
-1.21
-4.06
-0.09
--0.21
--3.71
--4.23
--1.49
-0.02
-1.67
--0.06
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-764.139
-
-> <PUBCHEM_SHAPE_VOLUME>
-205
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL142425.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL142425.sdf
deleted file mode 100644
index 64220ea7ebcc1d21ff2fa946322277a3daf60965..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL142425.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-9863786
-  -OEChem-10052115163D
-
- 46 49  0     1  0  0  0  0  0999 V2000
-   -0.7769   -5.3413   -0.4733 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9396   -0.3144   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3982    2.2486    0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9498    0.4678   -1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9804    0.6972    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9015    0.3145    2.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7243    0.1192    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8535    0.9911    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8356    0.8782   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6113    2.2054   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4287    0.7618    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4797   -1.2904   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5946    0.8420    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5369    3.2034   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7966    0.6115    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4922    0.4593    2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9685    1.0058   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3938    0.9897   -1.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8082   -1.7801   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9141   -2.1679    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6831    2.7951   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8321    1.4534   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7435    0.2459    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5707   -3.1488   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6766   -3.5365    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4163    1.3165   -3.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0049   -4.0270   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9733    3.0856    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5215    1.0804   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3755    4.2393   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3986    0.3874    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5328    1.9966   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3803    0.2548   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0216    1.7000   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8523    0.5258    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4626   -1.1091   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4390   -1.8020    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4488    3.5154   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7226    1.1210   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8501    0.0058    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0476   -3.5310   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0143   -4.2206    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4424    1.2879   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8471    0.5770   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0011    2.3098   -3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8507   -0.3029   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 46  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 30  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9863786
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-44
-32
-29
-16
-22
-31
-10
-38
-9
-14
-46
-36
-45
-34
-30
-24
-49
-37
-28
-42
-27
-35
-39
-41
-13
-15
-17
-40
-33
-18
-19
-48
-43
-6
-47
-8
-21
-12
-25
-23
-4
-2
-26
-3
-11
-7
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 -0.15
-11 0.05
-12 0.05
-13 -0.15
-14 -0.15
-15 0.41
-16 -0.15
-17 0.37
-18 0.28
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 -0.15
-25 -0.15
-27 0.19
-28 0.27
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-46 0.4
-5 -0.87
-6 -0.62
-7 -0.05
-8 -0.2
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-3 5 6 15 cation
-5 3 7 8 9 10 rings
-6 12 19 20 24 25 27 rings
-6 4 9 10 14 21 22 rings
-6 6 11 13 15 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0096826A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.2488
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 14568225117502428582
-105312 117 18408326570520754092
-107951 10 18186810157633062602
-11049842 53 18194110816552418290
-11578080 2 18052001138155585785
-12553582 1 17687446271753539043
-12714826 92 18057615454436789114
-12788726 201 18042958977218325403
-12895836 83 18334859428604640932
-13257819 37 18408608054572403509
-133893 2 17693091869220335705
-13785724 45 17402338560412744751
-13941206 138 18336549321888659110
-14114211 68 18197222456097942717
-14251757 5 18337394966631265903
-14932701 244 17318741536121790164
-15163728 17 18117844296146123333
-15342168 16 16081091476347216360
-15664445 248 16752396410789005455
-16752209 62 18194094491366135507
-19309040 13 16952853586024557822
-19315092 285 12750662982296992502
-20028762 73 17841124939897585751
-20567600 347 18197754654090422679
-20642791 178 18050561837946437123
-20771845 171 18043797698895663701
-21344244 181 17274528928091692687
-21344244 78 8558219845017713071
-21756936 100 17240777215459449152
-21781051 124 18410290316143187483
-22849339 104 18340494468588332030
-22956985 138 17761184650357438907
-23366157 5 17760356696478303833
-23419403 2 17616291029380847763
-23559900 14 17335592252276836989
-23598288 3 18041555944377637139
-25265897 201 17976298795540314252
-27425 322 17386019363987281356
-3298306 158 18200585904446926766
-340366 18 18188767228896845530
-4015057 19 16773791532903228976
-437795 70 17985252222147627783
-484985 159 17343821224632218590
-563151 40 17915480323831515505
-57527295 17 17059497309650063261
-58260988 647 16343705482287260567
-6138700 20 17767387003533210306
-633830 44 17022910077553267744
-70634741 139 18057063483284803740
-7364860 26 17482238563195493281
-81228 2 17550345929772027875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-522.58
-9.74
-4.68
-2.51
-11.86
-7.23
--1.08
--9.07
-8.04
--5.64
-1.64
-3.59
--0.57
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1157.309
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL143703.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL143703.sdf
deleted file mode 100644
index 42a470fe444c21e9db387e0e37df1ae1d0c09be8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL143703.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-221427
-  -OEChem-10052115163D
-
- 27 28  0     0  0  0  0  0  0999 V2000
-    0.0131    1.2739   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1364   -0.7676    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1734   -0.7566    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7787    0.9801    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4758   -0.3769   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4836   -1.3413   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8073    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5257   -0.3406    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0220    0.0471    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8228   -0.9510   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1465    1.3684    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1542    0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4833   -1.3325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8154   -0.9343   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1305    0.4201   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0848    1.3291   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9746   -1.7716    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2400   -2.4008   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0878    1.7843    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0225   -1.7623    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6075   -1.7018   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4063    2.4232    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1969    0.7078    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2300   -2.3873    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6068   -1.6778   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1618    0.7535   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2771    2.3970   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 13  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-221427
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-3
-8
-7
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 0.37
-18 0.15
-19 0.15
-2 -0.55
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.55
-4 -0.62
-5 0.12
-6 -0.15
-7 -0.15
-8 0.43
-9 0.69
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-6 4 8 13 14 15 16 rings
-6 5 6 7 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-000360F300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.8507
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.499
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18260544498946007701
-10680689 15 17385724682107461101
-11287383 113 18409450305853593922
-12107183 9 17689997834339938987
-13167823 11 18410571786133918571
-13533116 47 14620524376510583950
-14123238 8 18260267455747571511
-1420 363 18113625598989596051
-14341114 176 18410580586532061345
-14528608 73 18410859901662559292
-15196674 1 18410575084663130884
-15242433 33 18411700993233982062
-17834072 33 18341611542131412254
-17844677 252 18411708681172804801
-18186145 218 17749102292481636650
-200 152 18131068229523928843
-20645477 70 18342460292690184630
-21267235 1 18410582781255282691
-22485316 2 18410572885640063715
-23402539 116 18342733023065410303
-23402655 69 18341895203831935094
-23557571 272 17967532333154394524
-23559900 14 18413385449516710752
-239999 70 18272093773558729222
-300161 21 18409441488180136107
-3004659 81 18335140856927158414
-34797466 226 17489315238521758412
-351380 180 18410292514469714289
-3545911 37 18410857659151423852
-4073 2 18040722506279959290
-42 15 18407761430176014414
-4214541 1 18410856542766057381
-42788 4 18410856559639900006
-5104073 3 18410573985156746328
-5374978 207 18411131429605704288
-542803 24 18409730664027927270
-7495541 125 17632009861679363739
-77779 3 18410575084663104902
-9709674 26 18410863152515536830
-9971528 1 17821730537729149812
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-308.46
-12.99
-1.48
-0.59
-0.96
-0.09
-0
-0.1
-0
--0.07
-0
--0.02
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-658.052
-
-> <PUBCHEM_SHAPE_VOLUME>
-168.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL14445.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL14445.sdf
deleted file mode 100644
index 56808962093d7c65084f9078091c01bb2ee60a80..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL14445.sdf
+++ /dev/null
@@ -1,211 +0,0 @@
-44269392
-  -OEChem-10052115163D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-    4.5736   -0.6760    0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2393   -1.4043   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5279    0.2661    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7800    0.7598   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6463    0.6431   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3015   -0.5334   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9528   -0.7182   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6686   -0.7789    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7069    1.5733   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6750    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2676   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0269    1.1087   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3008   -0.2570    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0262    1.5217    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2564   -2.1481    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3203   -2.4117   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5093    2.6416   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3389    2.8717    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4820   -2.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8463    1.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7734    2.3097    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9364   -2.6980    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3504   -2.1076    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9362   -2.6984   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44269392
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.19
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.19
-14 0.16
-15 0.14
-16 0.27
-17 0.15
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 0.17
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 4 6 8 10 14 rings
-6 5 7 9 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A37F5000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.2037
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18410283696970817242
-10608611 8 18411696590897986264
-10922523 26 18273497857842783734
-10967382 1 18338797793118000839
-11132069 177 18411132528537187088
-11769659 78 18409443717289378674
-12032990 46 18337676437460903587
-12251169 10 18410860927948733249
-12932764 1 17458335312813261061
-13140716 1 18411703196678831785
-13380535 76 18340485556668173559
-14144814 61 18410011022445087840
-14325111 11 18410574002421270432
-14790565 3 15595002162164383713
-14965852 173 18410855455938722059
-15196674 1 18410575123354798788
-15219456 202 18342735251773888408
-15442244 35 18194118517175734370
-15536298 74 18342457071411640040
-16945 1 18266740190680152805
-17802600 8 18411412908270954276
-17804303 29 18412548704030236852
-18186145 218 18040990752361369110
-18522853 276 18413668002651577376
-19422 9 18334861644775499772
-200 152 17988352737325753005
-20510252 161 18271527593035261033
-20871998 184 18202285835807994335
-21267235 1 18410302418759627659
-21501502 16 18409733988364457764
-221490 88 18337116773299758674
-2334 1 18338799025921463757
-23402539 116 18412254043229595206
-23402655 69 18197765619237271661
-23463225 33 18408040689208089092
-23559900 14 18270960125541154346
-2748010 2 18411415150428408293
-2871803 45 18263073461383704831
-3312278 4 18412546487605416769
-335352 9 18266458706897145717
-474 4 16807022163324684996
-5104073 3 18411418436115268376
-528886 8 18339073800680595048
-53812653 166 18341326704543527032
-57096353 35 18264491861025885588
-6333449 129 18411417289485541525
-69090 78 18341045238357093989
-7364860 26 18196652882856629550
-8809292 202 18334298690458844907
-9709674 26 18411706499577572206
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-291.46
-6.56
-1.99
-0.6
-2.3
-0.01
-0
--1.06
-0
--1.12
-0
--0.01
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-659.346
-
-> <PUBCHEM_SHAPE_VOLUME>
-155.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL144479.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL144479.sdf
deleted file mode 100644
index 057ed7c1e55320a9df3e072a0e7bd2f8e6b1f14d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL144479.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-44364058
-  -OEChem-10052115163D
-
- 59 67  0     1  0  0  0  0  0999 V2000
-    3.0233    4.0781    0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2268    0.0570    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8428   -1.3673   -0.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9619    0.7697   -0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4533   -1.8117   -0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4319    2.2489    1.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9409   -0.1880   -1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8383   -2.1984   -1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.6668   -0.6253   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9379   -1.9527   -2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3205    0.6413   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0020   -0.6020   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0775    1.8092   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3558   -0.5229    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1406    2.1554   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5123   -2.6843   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1284   -2.0632   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0310    2.7918   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6364   -1.9617    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3768    1.8328    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0380    0.6262    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0121   -1.4689    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2644    2.9157   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5723   -4.0830   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0039    4.2050   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7940   -2.7109    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2715    2.8898    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3698    0.8855    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2394    4.3037   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7358   -4.7729   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1207    4.9424   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8334   -4.0971    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9516   -1.9529    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8912   -0.4346    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7702   -1.4025    2.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7098    0.1159    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6493   -0.3681    2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9092    0.3065   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9709   -3.2592   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6086   -0.7838   -3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0751    0.1010   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5369   -2.7386   -3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0363   -1.9251   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6603   -2.1021   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9721   -3.1154   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1542    2.4418   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7275   -4.6378   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8607    4.7465    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6789   -2.2213    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2487    2.7318    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1070    4.8869   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7788   -5.8504   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1129    6.0242   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7343   -4.6453    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2693   -2.7565    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9745   -0.0607   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7229   -1.7789    3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3986    0.9172    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2875    0.0598    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  2  0  0  0  0
-  2 28  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 26  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 33  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 31  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 56  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364058
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-11 -0.05
-12 -0.05
-13 -0.01
-14 -0.01
-15 -0.15
-16 -0.15
-17 0.41
-2 -0.57
-20 0.09
-21 0.09
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.54
-28 0.54
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.04
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.49
-7 0.53
-8 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 6 donor
-5 3 7 8 9 10 rings
-5 4 11 13 15 18 rings
-5 5 12 14 16 19 rings
-5 6 20 21 27 28 rings
-6 11 12 13 14 20 21 rings
-6 15 18 23 25 29 31 rings
-6 16 19 24 26 30 32 rings
-6 22 33 34 35 36 37 rings
-7 3 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F11A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.2819
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-78.033
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18265922257150676392
-1100329 8 17112390772861767796
-11387372 6 16817110916580134130
-11421498 54 17609260940726422775
-11578080 2 16624560235107320947
-12422481 6 18342457058030905361
-12633257 1 17897168142190820251
-12788726 201 17900006870555040375
-13140716 1 18122049069355175414
-13911987 19 17974823358557817388
-13965767 371 17988940967509549231
-14020679 6 17616815431797214297
-14114211 80 17905901614721441708
-14725015 67 16680892356689928120
-14790565 3 18049446142861355844
-14955137 171 18118691151879544628
-15420108 30 17988645241742147927
-19611394 137 18050007684429585562
-20739085 24 18264494068755619976
-22440779 20 17611510403719170139
-25223398 141 17174075115048756949
-3380486 145 18336536201401704839
-44802255 64 13972571355198214384
-469060 322 18196352922493144547
-57527358 35 15871447452302419140
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.78
-9.6
-6.66
-2.07
-5.32
-3.81
--0.02
--4.44
--8.11
--3.88
-0.83
-2.72
--0.79
-3.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1709.602
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL144598.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL144598.sdf
deleted file mode 100644
index 0a877f57f83bd775741684ffdc85de6befd4401c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL144598.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-44363906
-  -OEChem-10052115163D
-
- 62 70  0     1  0  0  0  0  0999 V2000
-   -5.3044   -0.0541   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2513    4.0292   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8966   -1.2964    0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4022   -1.8267    0.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9270    0.8172    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5942    2.1612   -1.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9149   -2.2338    0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.9951   -0.0855    1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.9474   -2.4769    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0554   -0.2746    2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9975   -0.6203    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3617    0.6444    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9510   -1.1819    3.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3725   -0.5682   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1833    1.7976    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4405   -2.7218    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0410    2.2148    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2080   -1.9372    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6022   -2.0157   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1740    2.8150    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1139    0.5675   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4985    1.7917   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4445   -4.1314    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1465    3.0124    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0433   -1.2670   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4720    0.7956   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4488    2.8310   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7418   -2.7880   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2135    4.2318    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5910   -4.8448   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0568    4.4017    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7273   -4.1825   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8914    5.0064    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4339   -1.2636   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4266   -0.6500   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2080   -0.6428   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2006   -0.0291   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5914   -0.0256   -2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0774   -3.2029    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9122    0.4419    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8534   -3.0449    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0971   -3.0920    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9947    0.6911    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0253   -0.7091    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1085   -1.3959    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0213   -0.6828    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0977   -2.9743   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7461   -1.9857    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5680   -4.6760    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0716    2.5638    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6554   -2.3115   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1070    4.7486   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4408    2.6260   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5899   -5.9292   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9099    5.0120    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6158   -4.7472   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8312    6.0896    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9261   -1.7422    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3475   -0.6497   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2909   -0.6404   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7210    0.4480   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1941    0.4570   -3.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 53  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 29  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 31  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 34  2  0  0  0  0
- 25 35  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 60  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 61  1  0  0  0  0
- 38 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44363906
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-11 -0.05
-12 -0.05
-14 -0.01
-15 -0.01
-16 -0.15
-17 -0.15
-18 0.41
-2 -0.57
-21 0.09
-22 0.09
-23 -0.15
-24 -0.15
-25 -0.14
-26 0.54
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.04
-49 0.15
-5 -0.04
-50 0.15
-51 0.15
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.49
-60 0.15
-61 0.15
-62 0.15
-7 0.53
-8 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 6 donor
-5 4 11 14 16 19 rings
-5 5 12 15 17 20 rings
-5 6 21 22 26 27 rings
-6 11 12 14 15 21 22 rings
-6 16 19 23 28 30 32 rings
-6 17 20 24 29 31 33 rings
-6 25 34 35 36 37 38 rings
-6 3 7 8 9 10 13 rings
-7 3 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F08200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.6421
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.472
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18192685986848057433
-11049842 53 17402885627470753258
-11488393 25 17766291147196214586
-11513181 2 17768800215303322759
-12788726 201 18196375806158174772
-13140716 1 17975103716874620609
-133893 2 17265010597758998874
-13690498 29 18338807830520661807
-13911987 19 18192429663252943445
-14114211 80 18054237531520503449
-14790565 3 18051697646443499921
-15064981 113 18052832343229135174
-15297060 5 17982451486304640064
-15324884 4 17845356886436720546
-15484559 13 17980732997618820055
-16114785 44 17198859271005692320
-17909252 39 17909843355079681116
-19311894 1 18341622485702762184
-19319366 153 17822854160913507323
-20600515 1 18126252342893272464
-20642791 35 18336819914151549019
-20775438 99 17983827203163460327
-21033650 10 18044969868501621254
-23559900 14 18270954760282800997
-394222 165 17461164253326485026
-4066623 53 18121213439901050343
-4280585 95 18341890801622364354
-46194498 28 17912931870294463862
-469060 322 17985579790797858118
-5081480 168 18059307538133139864
-5171179 24 18197221562053194010
-57527358 35 15690461541937877473
-6823239 73 18343012332983218138
-70251023 43 18122351430441874915
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.36
-9.54
-6.57
-2.25
-5.71
-3.7
-0.57
--3.88
--8.71
--4.6
-1.12
-3.15
--0.68
-1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1746.928
-
-> <PUBCHEM_SHAPE_VOLUME>
-379.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1448.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1448.sdf
deleted file mode 100644
index fa4580fd49e7d3efbdfed49d49357b4859cc6dbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1448.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-4477
-  -OEChem-10052115143D
-
- 29 30  0     0  0  0  0  0  0999 V2000
-   -1.2079    2.7969    0.6947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.7098    2.8903   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.2150   -2.6467    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8549   -1.9799   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8620   -1.2380   -0.3545 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -6.0191    0.8972    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2554    0.1977    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3390   -0.1311   -0.0821 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.1603    0.1414    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5700   -0.4380   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1698   -0.8288   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9223    1.2696    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7508   -1.0755   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5463   -1.3587    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9232   -0.0382   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9294    0.8759   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3133    1.1796    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1418   -1.1657   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8822   -0.9655    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2653    1.2691   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2417    0.3484    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6101    1.1055    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2349   -2.0009   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2009    1.6074   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9049    2.0704    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5836   -2.1308   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6477   -1.6777    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2865    0.6407    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2523   -2.7661    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 28  1  0  0  0  0
-M  CHG  2   5  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4477
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-13
-12
-7
-3
-14
-6
-1
-11
-10
-5
-15
-9
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.09
-11 0.54
-12 0.18
-13 -0.15
-14 0.08
-15 0.13
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.18
-21 -0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.45
-3 -0.53
-4 -0.57
-5 -0.52
-6 -0.52
-7 -0.55
-8 0.91
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 7 donor
-6 10 14 16 19 20 21 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0000117D00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.4839
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18334572451547704191
-10366900 7 17603878754315409176
-10595046 47 18410855477592932549
-10670039 82 18340504283195557244
-10906281 52 18201175294957130097
-11578080 2 13480576103530146228
-12107183 9 17617940236117852506
-12166972 35 18113621192089763812
-12236239 1 18409166614800320047
-12403260 363 18338234865029877808
-12788726 201 17846509114213409393
-13167823 11 18411135809955666994
-13533116 47 17241036622661695306
-14341114 176 18409172077977829346
-14528608 73 18411984697488526204
-14787075 74 18410291441171041051
-14790565 3 18342463629790050809
-15196674 1 18411700959037741445
-15342168 16 17896606274690451004
-15442244 35 18194119604245558938
-15927050 60 17409363322758381533
-17492 89 18268429018981872818
-17834072 33 18410291427869485695
-17844677 252 18337397041105900420
-18681886 176 18343579634519173562
-19489759 90 15791446016066792101
-200 152 18411133624096530951
-20645477 70 18410293567190928262
-20715895 44 17905885877708970837
-21033648 29 16588292899899334413
-21065198 48 18338518530344833970
-21267235 1 18411989031184497550
-21652331 79 18411982464079294636
-21792934 111 18341601582767352793
-23352939 185 18060423538230393777
-23402539 116 18272363166528269783
-23522609 53 17986416519025283513
-23557571 272 17775012245283010764
-23558518 356 17981337698484809225
-23559900 14 18411132545764353778
-239999 70 18342182137849852910
-245318 6 17172100748452515060
-26918003 58 18040999544291442427
-3004659 81 18407759222958372176
-34797466 226 15482670233936110505
-350125 39 18410572873425146340
-3545911 37 18407761434819128294
-4073 2 17895481426517949739
-4214541 1 18338234856054970536
-4325135 7 18412825789365657485
-4340502 62 17458063784970440962
-474 4 17968382355154971316
-474229 33 18342457045341396391
-5104073 3 18339364063197206929
-5283173 99 18115297866081850781
-5374978 207 18411976949351524562
-542803 24 18260266352046497471
-59755656 215 18341620283023336990
-67856867 119 18409442605446776112
-7495541 125 17988918998255841603
-8272917 22 18409450267747923702
-9709674 26 18339086981977989514
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-402.47
-13.28
-2.57
-0.72
-6.82
-0.98
--0.01
-1.06
-0.58
--2.16
--0.13
--0.2
-0.09
--1.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-855.339
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1461728.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1461728.sdf
deleted file mode 100644
index a174ce5c0b9e93c3248ed9e1c5829bd410263788..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1461728.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-6466450
-  -OEChem-10052115163D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -5.7363   -1.5130    0.5921 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7367   -1.5821   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1767    0.6396    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2977    0.2092    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5227   -1.0934   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2817   -0.6321   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9730    0.5516    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2187    0.6012    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8771   -0.6161   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3361    1.7754    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9376    1.7754    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2940   -1.6020   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5027   -0.0393   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0799   -0.4207   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4560   -0.9777    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8605    1.2505   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8032   -0.6165    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2077    1.6117   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1791    0.6782   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3955   -1.5625   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8963    2.6863    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4159    2.7159    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5600    1.5568    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1855   -2.6589   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0974    0.8169    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1797   -1.9887    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1456    1.9978   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5019    2.6167   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2282    0.9585   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6466450
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-10
-12
-1
-7
-13
-4
-6
-9
-11
-14
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.19
-10 -0.15
-11 -0.15
-12 0.14
-13 0.09
-14 0.54
-15 -0.15
-16 -0.15
-17 0.19
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-4 0.3
-5 -0.71
-7 -0.15
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 4 5 6 7 12 rings
-6 13 15 16 17 18 19 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0062AB9200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.6415
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.613
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 15863787309632305889
-11128504 68 16153436051477858054
-11287383 113 18408323302087389168
-12107183 9 17615121088325359849
-12236239 1 17530965769836971484
-12403259 415 18412256246690684305
-12507560 40 18410853291328251229
-13073987 5 18342176648380189880
-13081056 2 18410009957404156449
-13167823 11 18410852179031876855
-13533116 47 13757806875832965804
-13675066 3 18342171193560532193
-14341114 176 18410016554368376137
-15042514 8 18191029109205068083
-15099037 51 18341611495045079574
-15196674 1 18410855468797535997
-15788980 27 18131628984801919901
-17349148 13 17203894054301402176
-17834072 33 18341331171019254022
-17844677 252 18409174315671842157
-1813 80 17022899064545153484
-18186145 218 17968085426226403628
-18222031 100 16660360419960065471
-19433438 28 18335700559431571497
-19489759 90 17748543736770207179
-200 152 17918272043540498521
-20645477 70 18343023268428935094
-21033648 29 18342160172928152297
-21065198 57 18410574023895905593
-21065201 7 17968088725025154737
-21267235 1 18342465820418199646
-21279426 13 18194683661641094942
-21682296 61 18201165334258662159
-221357 26 18411976949378372325
-23402539 116 17775559832502294421
-23559900 14 18410005550583231057
-239999 70 18411420601348672238
-26918003 58 18272368667806330409
-3004659 81 18260551070578442214
-351380 180 18411698790126560869
-3545911 37 18343021129445427344
-4073 2 18113343041190633594
-42 15 18408605863722454741
-4214541 1 18410011022751205185
-465052 167 18272937103124332278
-5104073 3 18411697681745619417
-5281201 14 18334576853984238820
-542803 24 14056717933279383237
-59755656 215 18187643575110367991
-633830 44 17967808383639936261
-7495541 125 18335422382910661748
-77779 3 18409448098372395853
-90127 26 17967819357308310257
-9709674 26 18263927807334661427
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-362.92
-13.42
-1.78
-0.67
-2.49
-0.21
-0
--2.23
--0.42
--0.19
--0.02
-0.16
-0.03
-0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-808.382
-
-> <PUBCHEM_SHAPE_VOLUME>
-193.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL146564.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL146564.sdf
deleted file mode 100644
index d7a61b691e9a37b382343504ffaa460f2eb56ff9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL146564.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-44364138
-  -OEChem-10052115163D
-
- 47 54  0     1  0  0  0  0  0999 V2000
-   -0.0002    3.2229    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3001   -3.9312    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3000   -3.9315    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4881    1.4808   -0.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4881    1.4807   -0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    3.0899   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001   -4.3089    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2031    2.8992   -0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.2032    2.8992   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7124    0.3589   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7123    0.3588   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3331   -0.9495   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3330   -0.9495   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7791    0.9406   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7790    0.9403   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1698    3.5890    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1703    3.5888    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7213   -0.4794   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7213   -0.4794   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6898   -2.1765    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6896   -2.1765    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1465   -3.5531    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1464   -3.5531    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0200    1.6121   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0201    1.6118   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9553   -1.1761   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9552   -1.1760   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2055    0.8813   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2055    0.8810   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1755   -0.4974   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1755   -0.4974   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0237    3.3307   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0237    3.3306   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    4.0499   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0362    3.3075    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1918    4.6801    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1926    4.6800    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0367    3.3071    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0709    2.6937   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0710    2.6932   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9798   -2.2559    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9797   -2.2555    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001   -5.3187    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1593    1.4008   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1593    1.4004   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1049   -1.0576   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1049   -1.0575   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 19  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 24  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 25  2  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 27  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364138
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.56
-10 -0.05
-11 -0.05
-12 -0.01
-13 -0.01
-14 -0.15
-15 -0.15
-16 0.28
-17 0.28
-2 -0.57
-20 0.09
-21 0.09
-22 0.54
-23 0.54
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-34 0.36
-39 0.15
-4 -0.04
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.04
-6 -0.9
-7 -0.49
-8 0.53
-9 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-5 4 10 12 14 18 rings
-5 5 11 13 15 19 rings
-5 7 20 21 22 23 rings
-6 1 6 8 9 16 17 rings
-6 10 11 12 13 20 21 rings
-6 14 18 24 26 28 30 rings
-6 15 19 25 27 29 31 rings
-7 4 5 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F16A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.2709
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.623
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17983574096788896545
-10190108 129 17834434174617039881
-10675989 125 17541932093139919197
-10693767 8 18129928019156082015
-10906281 52 18270421458605058492
-10967382 1 18409448072412785559
-1100329 8 18339080517903833889
-11513181 2 17986387781008540791
-11578080 2 16985180481178269914
-12788726 201 18342748394822343472
-12838862 33 18337370704298097053
-13140716 1 18267584795771960592
-13402501 40 18409730672617868365
-138480 1 17328582817724928614
-13911987 19 18335144201873265428
-14178342 30 17473814503808133305
-14223421 5 17976538316949078044
-14790565 3 18409455781832005445
-15927050 60 17764872785259174180
-16728300 4 17389915921706714866
-19591789 44 18337673143410735695
-19930381 70 18265050236950081231
-20028762 73 18272083924460332383
-20510252 161 18341613672889105600
-20600515 1 18339934812811848116
-20642791 178 18188504557102782517
-20775438 99 17048195739098408831
-20905425 154 18053101722564738694
-21421861 104 17972882449608695011
-22113638 7 18336263543438743820
-23559900 14 18269835471133038848
-283562 15 18340770325700586744
-3178227 256 18336841874418969635
-335352 9 18409730694103287342
-350125 39 18121781617214727014
-3882209 13 16746735567074933891
-392239 28 18341054012558685008
-469060 322 18339088068662705952
-484989 97 18119809364396671455
-5171179 24 17768807915910346834
-5486654 2 18410015442161815796
-57527585 103 17390264487850364187
-59755656 215 18338803312721176126
-6004065 56 18199454623357194167
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-600.43
-8.35
-5.59
-0.8
-0
-2.46
--0.13
--0.55
-0.9
-0
--1.18
-0
--0.6
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1418.127
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL147986.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL147986.sdf
deleted file mode 100644
index 94d56418184f058e01276514eb9c703ce009f3a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL147986.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-44364178
-  -OEChem-10052115143D
-
- 49 56  0     1  0  0  0  0  0999 V2000
-    2.2999   -3.9393   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2999   -3.9392   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4876    1.4728    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4877    1.4728    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0001    3.0651    1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000   -4.3167   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2085    2.8899    0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2084    2.8900    0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.7121    0.3508    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7121    0.3509    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2407    3.6384   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2402    3.6384   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0004    3.3747   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3326   -0.9576    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3327   -0.9575    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7789    0.9316    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7789    0.9317    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7206   -0.4878    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7208   -0.4878    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6896   -2.1849   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6896   -2.1848   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0204    1.6029    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0206    1.6030    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1464   -3.5611   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1464   -3.5610   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9544   -1.1844    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9545   -1.1844    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2056    0.8724    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2057    0.8727    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1750   -0.5059    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1752   -0.5058    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0150    3.2999    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0151    3.3000    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1331    3.3722   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3060    4.7161   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3055    4.7161   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1324    3.3722   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0003    2.4970    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0006    4.0239   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0005    2.3421   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0712    2.6843    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0712    2.6846    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9784   -2.2639   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9786   -2.2640   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0001   -5.3262   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1594    1.3919    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1595    1.3921    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1040   -1.0660    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1042   -1.0661    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 26  2  0  0  0  0
- 19 27  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 42  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364178
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.05
-14 -0.01
-15 -0.01
-16 -0.15
-17 -0.15
-2 -0.57
-20 0.09
-21 0.09
-22 -0.15
-23 -0.15
-24 0.54
-25 0.54
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.04
-30 -0.15
-31 -0.15
-38 0.36
-4 -0.04
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-6 -0.49
-7 0.53
-8 0.53
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-5 3 9 14 16 18 rings
-5 4 10 15 17 19 rings
-5 6 20 21 24 25 rings
-6 16 18 22 26 28 30 rings
-6 17 19 23 27 29 31 rings
-6 5 7 8 11 12 13 rings
-6 9 10 14 15 20 21 rings
-7 3 4 5 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F19200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.4561
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.454
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17619345845702359486
-10675989 125 17469028974802402821
-10906281 52 18263103066297825265
-10940486 97 18048599519282138196
-10967382 1 18411982446725352243
-1100329 8 18267585891030832081
-11445158 3 17969227913803190653
-11513181 2 17916302736790375399
-11578080 2 16808692033149214607
-13140716 1 18268991071143905754
-13402501 40 18411699876468378680
-138480 1 17259061797022822914
-140371 6 18261407606905067673
-14117953 113 18409448059654452325
-14178342 30 17475500055123023128
-14223421 5 18049441435471061028
-14790565 3 18411989060917362145
-15927050 60 17763751291936101116
-16728300 4 17535440675083692226
-19591789 44 18339643317923841930
-19930381 70 18266740186353602083
-20028762 73 18057884834976141751
-20600515 1 18342184413633887068
-20642791 178 18262813963891966821
-20739085 24 18050315603577232481
-20775438 99 16331275713562655071
-20905425 154 18053105012530857758
-21033648 29 18200866370343713433
-21421861 104 17973445399562324363
-22113638 7 18337109076433527756
-23558518 356 17686333578759848298
-23559900 14 18200310052373749456
-3178227 256 18337123357969998627
-335352 9 18411981394410593350
-338550 245 18048316944724772839
-350125 39 18122628249800227706
-3882209 13 16759683914219836926
-484989 97 18121494928633418671
-59755656 215 18267306430715718718
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.3
-8.29
-5.7
-0.84
-0
-2.34
--0.16
--0.29
-0.92
-0
--1.34
-0
--0.68
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1427.446
-
-> <PUBCHEM_SHAPE_VOLUME>
-303
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL148333.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL148333.sdf
deleted file mode 100644
index bb5a316b4b48ea94841e35db73c435f512ec3a49..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL148333.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-3540
-  -OEChem-10052115143D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-    0.5924   -1.4790   -1.1634 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2635   -2.6815   -0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0638   -1.4757   -2.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6875   -0.1717   -1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4247    1.1126    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3113    2.1799   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6086   -1.0163    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5005    0.0510   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3780    0.1446    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4342    0.3579    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7190    0.7934   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6433   -1.7653    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4603   -0.4022    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4908    0.8202   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5671   -1.4587    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3046    1.4254    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4039    1.8571   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7232    1.7083    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5315   -0.7677    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7513    0.8294    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5510    0.6137   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5538    1.7061   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3176    0.1118   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0366   -2.5927    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1748   -0.1764    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7976    0.6921   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5917   -2.0419    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0479    1.7146    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5559    0.2638    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4227    2.4815   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6176    2.6416    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3670    1.0226    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2266    1.9477    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3540
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-54
-36
-34
-51
-6
-45
-50
-48
-3
-27
-12
-60
-52
-28
-38
-53
-59
-58
-39
-33
-37
-19
-21
-23
-11
-46
-47
-29
-43
-42
-16
-55
-2
-22
-17
-30
-10
-40
-56
-31
-44
-5
-14
-18
-7
-41
-25
-32
-4
-13
-9
-8
-57
-20
-24
-49
-15
-26
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-11 0.27
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 0.16
-18 0.27
-2 -0.65
-21 0.42
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.36
-3 -0.65
-30 0.15
-4 -0.91
-5 -0.9
-6 -0.62
-7 -0.01
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 6 8 10 14 16 17 rings
-6 7 8 10 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000DD400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.3829
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.64
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11127187 94 10591771956265520456
-11221954 11 18123753054179543788
-11640471 11 16558195882265558050
-11680611 10 15721114693649261399
-11725454 13 18265033774282543541
-12633257 1 17458349645414929884
-12892183 10 17821729464039995434
-13134695 92 17694789519294873126
-13544592 271 18411703166429619464
-13571099 52 18335703776145687943
-14142880 1 17846222218992777691
-14420673 8 17242161350459555114
-15061688 2 18339071605846974164
-15295992 7 17902529090051435817
-16945 1 17097808732132609851
-17780758 139 16951384638574764152
-18219364 16 18202006572496809016
-20871999 31 12535632648045277905
-21095088 737 14978252864135627056
-21650355 55 17532663540217865059
-23175994 123 17692268338974276310
-23402539 116 18114461279561686947
-23557571 272 17970658279494035739
-23559900 14 17751942232116299391
-27216 239 18338515347642556096
-2748010 2 16809577170712537955
-4072396 5 16371308631935875817
-4921388 177 10663556927602527040
-58807428 26 17023753299433660633
-7097593 13 17022618676543074464
-7364860 26 16740588201816255691
-81228 2 17607282898118222667
-90316 7 16877950450881819325
-9981440 41 18340476799140069720
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-347.6
-7.43
-2.4
-2.02
-13.47
-0.17
-0.44
--6.08
--4.38
--1.14
-0.14
--0.26
-0.77
-1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-719.308
-
-> <PUBCHEM_SHAPE_VOLUME>
-199.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL148471.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL148471.sdf
deleted file mode 100644
index bb48d9c14f3b7555181e60db9f0afa95ceb52830..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL148471.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-11809063
-  -OEChem-10052115143D
-
- 38 43  0     0  0  0  0  0  0999 V2000
-    2.2564    3.1297   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4856   -2.0591    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0357    3.5711   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7900   -0.9953    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4931    0.2353    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7857    1.4124    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6096   -1.0055    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3647    0.1784    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6223    1.3770    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7657   -2.1618    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9156   -0.0478    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0990   -1.4495   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2697    2.8202   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7479   -0.2143    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7835   -1.6125    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0960    2.7671   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0154    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3608   -2.0197   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9850    0.4682    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9747   -2.3495   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2936    0.2264   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4648   -1.1672   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1851   -0.2544   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1781   -1.6443   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6434   -2.7643    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6429   -2.7644   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8300    3.0709   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8301    3.0719    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2139   -3.0326    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0023    4.5855   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9115    1.8741    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4923   -3.0960   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0362    1.5507    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9661   -3.4346   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1680    0.8721   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4684   -1.5841   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1315    0.2800   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1188   -2.1883   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11809063
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 0.29
-12 -0.14
-13 0.44
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-29 0.27
-3 -0.73
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.14
-6 -0.14
-7 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-5 2 7 8 14 15 rings
-5 3 6 9 13 16 rings
-5 4 5 10 11 12 rings
-6 11 12 17 18 21 22 rings
-6 14 15 19 20 23 24 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B4312700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.7414
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17979892945298218154
-10411042 1 18410856546765476162
-10622 236 17628896105486583551
-10675989 125 16316384435009018829
-10688039 33 18114183008134726637
-10906281 52 18266762253721573463
-10967382 1 18266459991092379780
-1100329 8 18338234984909511139
-11045515 52 18186520968910776325
-11578080 2 17386825288641032340
-11963148 33 17471851880206911803
-12166972 35 17821452339970819646
-12236239 1 17822011978156509822
-12516196 113 18412261739848133451
-12553582 1 18338503184105295530
-12788726 201 18189896418236869586
-13004483 165 18338224964961819146
-13009979 54 18059871566434400833
-13140716 1 18266741457468606632
-13544653 18 18334020479493631730
-138480 1 14663579756736654464
-13862211 1 18410570673779638887
-14347332 77 18122628258696650310
-14787075 74 18187087269228559074
-14790565 3 17547294402210541353
-14866123 147 18052542062925680617
-15042514 8 18050283666021083914
-15196674 1 18410855455886195367
-15352361 1 18410855447248547651
-15442244 35 18412266159939069865
-15927050 60 17765154265221591380
-1601671 61 18413390933947256930
-16087824 20 18193840337099199637
-17492 89 18122905597561877827
-17980427 23 17489880314932300097
-19591789 44 18410292523218053877
-200 152 18202280299437010803
-20028762 73 18130503149927242623
-20510252 161 18198059166891823280
-21029758 11 18410292505921971281
-21049683 271 18188782780345917653
-21236236 1 18270117890596099953
-21267235 1 18410864252005851171
-21279426 13 18264766571698117261
-21478907 32 18265895757165452010
-21641784 216 18041860414957482116
-21792934 111 18339629053952460457
-221357 26 18335693954114586495
-221490 88 18191592050061717371
-22182313 1 18265026150721283540
-2297311 6 18341059510554907646
-23352939 185 18272093794463574312
-23366157 5 17970345029958878916
-23402539 116 18342451513360157263
-23557571 272 18129105520265324422
-23559900 14 18412256268048943777
-24771293 8 18129088091293649976
-3004659 81 18114181917661406542
-3178227 256 18335435560587881203
-335352 9 18410855439523874197
-3421961 26 18339922722336133841
-34934 24 18411131446237336674
-350125 39 18410295817437260669
-5104073 3 18411699876537334651
-5283173 99 18042678412632081317
-59755656 215 18338240358573364982
-6443956 14 18409168852404733612
-7364860 26 18267585899726475961
-8863177 126 17824559680206628379
-9709674 26 18119530083958215107
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-478.08
-10.47
-3.42
-0.61
-1.38
-2.7
-0
--6.09
-0
--0.83
-0
-0.01
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1125.178
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL150894.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL150894.sdf
deleted file mode 100644
index 9455915fc4c2009194f315e98f52692f1b5ff7d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL150894.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-10275001
-  -OEChem-10052115163D
-
- 61 66  0     0  0  0  0  0  0999 V2000
-   -2.8714    4.0541    0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9169    0.2456    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2733   -5.7540    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1059   -1.6813   -0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5550    4.0608    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6159   -0.5334   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9923   -0.3291   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2917    0.5251   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5179    0.9763   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2301    1.8160   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6233    2.0267    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1014   -1.3620   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6002   -0.0255   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4508   -1.4032   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9694    0.8554    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3241   -0.5073   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5090    3.1154    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4538   -3.0114   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8139    3.4776    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9022    0.5175   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5360   -2.2638   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5803   -3.7635    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9770    1.7842    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6390   -0.9464   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9970   -0.3307   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8143   -1.7008   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3098    1.3521    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6386   -0.0009    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3751    0.2421   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2250   -5.1364    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2320    0.7834    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1953    2.2150    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7847    0.7023    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0086   -2.0922    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1648   -1.8305   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1802    3.1341    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0360    3.3740   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1933   -3.5782   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4047   -2.9518   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4023    5.0569    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0514    1.5854   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4097   -3.3336   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1481   -3.1694    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4121   -3.8818    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7844    2.8392    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8856   -1.9957   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6702   -2.3544   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1019    2.0792    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6787   -0.3111    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0147   -0.3468   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2989    1.2505   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2436   -5.0617    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6392   -5.7763   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8784    0.1775   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8222   -5.1944    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1222    2.7418    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1111    2.2578   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3549    2.7745    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8092    1.0829    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7787   -0.3347    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1610    1.2745    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 29  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 24  2  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 30  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10275001
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-5
-8
-9
-16
-6
-7
-13
-12
-15
-1
-10
-4
-11
-14
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.14
-11 0.09
-12 0.29
-14 -0.15
-16 -0.14
-17 0.44
-18 0.26
-19 0.54
-2 -0.56
-20 -0.15
-21 -0.15
-23 -0.15
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.42
-3 -0.68
-30 0.28
-31 0.28
-4 0.05
-40 0.37
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.73
-55 0.4
-6 -0.15
-7 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 cation
-1 5 donor
-3 31 32 33 hydrophobe
-5 4 6 8 13 14 rings
-5 5 10 11 17 19 rings
-5 7 9 12 15 16 rings
-6 13 14 20 21 25 26 rings
-6 15 16 23 24 27 28 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009CC8B900000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.7905
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.378
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18408884062483403720
-10050765 1 18125162624160124476
-10074138 170 18338499954965272226
-10290309 65 18263640667412339983
-10906281 52 18269572644376228964
-10930396 42 18265029479990624312
-1100329 8 18337956825705127151
-11578080 2 16557606711822313578
-12035758 1 18339093686532429571
-12838862 33 18340192030319458389
-12857493 111 17980198909582285743
-13140716 1 18122343738402685390
-13402501 40 18273213110460079224
-14028597 1 17822282453679732800
-14394314 77 18412547583281623857
-14790565 3 18339091410405588149
-15274700 242 18339905048683458654
-15324884 4 17771380653261991294
-15439362 3 18195245749061385949
-15927050 60 17838902886146339845
-16087824 20 18268434526333083465
-18603816 31 14346067668598911152
-18608769 82 18272928332379146304
-19611394 137 18190471643143681834
-20642791 13 18271252608155392301
-20642791 178 18262817249510371557
-21421861 104 17830463782690451475
-21703447 108 17978229361675358399
-22311459 1 18411419540328278444
-23559900 14 18343298193153706145
-24771293 8 18202847660147901657
-25019877 29 17917712405228409700
-2747138 104 18338815466934849896
-283562 15 18340489959110171105
-3178227 256 18336845160222107203
-3383291 50 18336549412420790691
-350125 39 18343021090601467160
-4073 2 18337675330119301782
-4093350 32 16486982769456996156
-5104073 3 18197216945501544896
-5486654 2 18410583880893310118
-6004065 56 18341891935599310183
-9961470 85 18054502775647783696
-9981440 41 18262525771010899074
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.55
-15.75
-5.52
-1
-20.21
-5.25
--0.3
--8.16
--4.51
--3.56
--1.98
-1.26
-0.56
-0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1461.28
-
-> <PUBCHEM_SHAPE_VOLUME>
-352.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL151546.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL151546.sdf
deleted file mode 100644
index dc01c3be3c3d7fc16d5a8a605001024099da227f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL151546.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-5329656
-  -OEChem-10052115143D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-    6.8600    1.1995    0.7616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4392    2.2919   -0.5660 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1424    1.5892   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5359    1.4990    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1134   -2.7910   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3443   -2.2150   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1815    1.4444    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3412    3.4463    0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7258   -0.6360   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1329   -1.8689   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2913   -1.7756   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5871   -0.3870    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2940    0.3842   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0904   -0.8919   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8805    0.0851    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2878   -2.7229    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1248    0.1172   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8983   -0.8728    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6064   -2.2556    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4228   -0.0884    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0014    1.3738   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2361    1.0128    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4447    2.0617    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0500   -3.8019   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0736   -3.7851    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9513   -0.6241    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4250   -2.9710    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3836    2.0741    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7498   -0.9966    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1529    1.8063   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1678    4.0339    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4417    3.9141    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 23  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329656
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-13
-20
-12
-10
-17
-23
-24
-6
-9
-14
-19
-11
-18
-22
-15
-8
-25
-4
-5
-7
-16
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.12
-10 -0.2
-11 0.05
-12 0.09
-13 0.57
-14 0.29
-15 0.12
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.15
-21 -0.11
-22 0.16
-23 0.69
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.57
-30 0.15
-31 0.37
-32 0.37
-4 -0.57
-5 0.3
-6 -0.71
-7 -0.55
-8 -0.8
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-5 2 17 20 21 22 rings
-5 5 6 9 10 14 rings
-5 9 10 11 12 13 rings
-6 11 12 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-005152F800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.7489
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.127
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260274061560591809
-10050765 1 18411136905188697387
-10411042 1 17690560110327483311
-10493431 412 18410014299943140349
-12107183 9 18190450568272053162
-12236239 1 17968371368775970336
-12390115 104 18270417047583656321
-12403259 118 18336259150183104440
-12403259 415 18059009609622008616
-12403260 363 18191583262431678492
-12969540 114 16630805534446730334
-13140716 1 18263082119769027755
-13540713 4 18269009629893621463
-13785724 45 17976814291144432010
-13965767 371 17896036546655916708
-14466204 15 18411415142197488392
-14790565 3 18337396066644319852
-15042514 8 17977105991683997370
-15196674 1 18410856568683580238
-17980427 23 17967536821637636708
-18608769 82 18339924913782207331
-20715895 44 18265892467041583912
-21236236 1 18411698828781201639
-21267235 1 18263651830491251794
-21279426 13 18342746174440101374
-21304253 335 18261681393309680548
-21421861 104 17823689768660525722
-21452121 103 18338234865072088658
-21859007 373 17170943752654823341
-22182313 1 18199211558152212183
-23227448 37 18411139138803053253
-23402539 116 18199180875264279254
-23559900 14 18198905812521189278
-245318 6 17027141143820073596
-25147074 1 18338217315525006971
-2916195 48 18059005215976011768
-335352 9 18266179418365237590
-34934 24 18411415094525371987
-350125 39 18339366391607667697
-4214541 1 18409448124179155404
-474 4 18334298638766068008
-5104073 3 18261395515975881818
-59554788 62 17676482809373830727
-59755656 215 18269562654846768510
-6327066 14 18336259038588288749
-7064713 232 18335982047398991076
-7808743 9 18410571782007620241
-9981440 41 18335703874835646930
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.39
-12.56
-3.33
-0.68
-9.93
-0.55
-0
-8.81
-1.9
--3.7
--0.09
-0.44
-0.08
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-992.48
-
-> <PUBCHEM_SHAPE_VOLUME>
-243
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1516890.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1516890.sdf
deleted file mode 100644
index f01cfab65c9689e4e6243ba08d2cf16a2341ecbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1516890.sdf
+++ /dev/null
@@ -1,246 +0,0 @@
-16219401
-  -OEChem-10052115143D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    0.1100   -0.5800    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0239   -1.5550   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4499   -0.2435    1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3267    0.2145   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1127   -0.4930   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1025    0.4760   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2923   -0.2165   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7092   -1.7321   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3130   -0.2074   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3064   -0.2627   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7298    0.0162   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3677   -0.0149    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1005    1.8801   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4851    0.4276    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1495   -0.3753    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9806   -2.6307   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2865    2.5379    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4592    1.8207    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7286    0.1671    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4016    0.3783   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6694    0.3929   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3068   -2.7205   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5146   -0.1312   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1949    2.4541   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4014   -0.1248    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3608   -2.6172    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7903   -2.4719   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4916   -3.5875   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7059   -0.3037    2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2910    3.6208    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3689    2.3519    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2603    0.1490    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4759    0.5292   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1727    0.5555   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 14  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  2  3  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16219401
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.1
-11 0.34
-12 0.12
-13 -0.15
-14 -0.15
-15 0.62
-16 0.26
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.05
-20 -0.15
-21 0.16
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-29 0.37
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.62
-5 -0.05
-7 -0.15
-8 -0.3
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 4 acceptor
-5 2 5 6 7 8 rings
-5 3 9 11 12 15 rings
-6 4 11 12 19 20 21 rings
-6 6 7 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00F77D0900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.1232
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.791
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17988350521228194527
-10369192 42 16983758826162162080
-10498660 4 18271520884439249801
-10912923 1 17967810574584934190
-1100329 8 13590545227971493722
-11471102 20 15554445206710278512
-11796584 16 18130510743640022086
-12107183 9 17757824529272538578
-12236239 1 17894347778647898975
-12390115 104 17986966150469677481
-12403259 415 17417809577745572898
-12596602 18 17603592923883560617
-12616971 3 17313100843770700724
-12788726 201 17898020276244915779
-13583140 156 17846490439853718590
-13782708 43 17489306425185843431
-13965767 371 17467080648202947149
-14341114 328 17894354358284952528
-14386348 63 17203610393339286244
-15309172 13 16081088168963513594
-15806764 133 17632018640682336984
-17349148 13 16805315609286901408
-17844677 252 18271529796706891960
-18186145 218 17203605973712534482
-200 152 16660353805631464087
-204376 136 16008756831222317066
-20645477 56 18343585118459245933
-20645477 70 15913333464132624148
-21033648 29 17203317910160962256
-21033650 10 18192175745002545132
-21065201 7 18272087201762757438
-21792961 116 17489319572913477924
-221357 26 15841263749602496001
-2297311 6 18271252710954642887
-23175994 123 16702307870654173161
-23402539 116 18333728043892257198
-23493267 7 18201435848436180523
-23536379 177 18411420597174796902
-23557571 272 18202567301704003725
-23559900 14 18129671798713080918
-23566358 27 17823412687098144898
-474 4 17385732417233044988
-5161694 15 17346595266224026824
-5281201 14 17703791461599002224
-602551 16 18342453798351440742
-6049 1 17632009853120908689
-77492 1 17894625950705166135
-7808743 9 18339362963849712761
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-10.89
-1.93
-1.37
-6.38
-0.03
--0.32
--2.05
-0.71
--4.04
-0.12
-1.57
-0.1
--0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-930.82
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL153843.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL153843.sdf
deleted file mode 100644
index 8f390f29616bd3af7bd7134d9fbda52f2960541f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL153843.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-6398883
-  -OEChem-10052115143D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    6.1721   -1.3552   -0.4759 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6413   -1.5089   -2.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6146    0.3998   -1.6325 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4087    1.5708    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5300    0.2898   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7734    1.3352    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0682   -4.6339    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4630    1.6946   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3917    2.4147    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6072   -0.4881   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3066    1.7483    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4180   -1.9424   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9458    0.6493    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4867    2.3613   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3443    3.8013    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0565   -0.3454    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9024    0.3300   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4392    3.7478   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3680    4.4677   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1080    0.3134    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2363   -0.6913    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9428   -2.4513    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7210   -2.7593   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2622   -0.3618    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0986   -0.6973   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7416   -3.7974    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5743   -4.0917   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6746   -0.3793   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5698   -0.1591   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7692   -0.1727    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3394    1.8450   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5150    4.3740    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7193    1.5456   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7630    0.5992   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2357    4.2673   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3310    5.5473   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4027    0.5317    2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1284   -1.2174    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4034   -0.6319    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4907   -1.8316    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2987   -2.3840   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1288   -4.2525    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0370   -4.7798   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 26  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 12 22  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6398883
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-90
-18
-98
-28
-38
-71
-63
-81
-39
-11
-45
-51
-91
-26
-25
-66
-72
-49
-99
-79
-56
-47
-64
-67
-6
-93
-95
-94
-96
-101
-40
-77
-92
-87
-88
-30
-44
-46
-74
-3
-15
-33
-84
-48
-59
-22
-82
-100
-32
-29
-31
-80
-73
-69
-41
-78
-27
-7
-24
-61
-19
-13
-75
-54
-17
-10
-65
-37
-97
-4
-83
-1
-36
-20
-5
-42
-86
-85
-8
-50
-14
-70
-9
-35
-57
-58
-68
-53
-62
-16
-23
-34
-89
-76
-21
-43
-12
-60
-52
-55
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.34
-10 0.51
-11 0.54
-12 -0.14
-13 0.12
-14 -0.15
-15 -0.15
-16 -0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.16
-27 0.16
-3 -0.34
-30 0.4
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.87
-6 -0.55
-7 -0.62
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-6 13 16 17 20 21 24 rings
-6 7 12 22 23 26 27 rings
-6 8 9 14 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0061A3A300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.4614
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 296 17552629666794676678
-107951 10 18125718989971022429
-10928967 22 18191864741467071315
-11049842 53 17041461831647113752
-11056379 131 18410293571053209908
-11069576 57 16903262574875361415
-11488393 25 17324373285765432849
-11621639 254 17754493280319896308
-12107183 9 18122638408236997779
-12553582 1 18265041600150852251
-12788726 201 18187363242278343539
-12990986 174 18265317568594192363
-13257819 37 18117265975032056093
-13690498 29 18335991934197038660
-13785724 45 18049166863372523531
-13941206 138 18049441435887747101
-14114206 34 18115289194336976295
-14251757 5 18410011014018670485
-14950920 106 14836121117157447110
-15064981 113 17613136495981918804
-15320294 125 17681245816298977082
-15463212 79 18041836186561745793
-15484559 13 13634451317587531164
-16090146 7 18053960454216628305
-17909252 39 18196665205550130024
-18603816 31 17826496779266324010
-19958102 18 18192419780058149477
-20505436 4 17606127182137240432
-20775530 9 18193553595890612655
-22849339 104 18338796719634802477
-23366157 5 16895950242788087505
-23379529 103 18340773753084280950
-23466295 7 18412553127930811537
-23559900 14 18129648709101337744
-24771750 20 17042880189247781365
-249999 5 17259055196275858705
-3117164 225 9943265696627252716
-3737641 26 18049727613700808953
-4015057 19 16915349196423995233
-4058900 60 17691974760937980781
-4371632 12 7817838822826038626
-44426695 248 17977984253136167385
-5080951 261 18411983525067943690
-508706 21 18342736308267739663
-56633871 153 18056767756995668551
-57307002 85 17846502482831136948
-613672 6 18051106375596918015
-6898599 12 18260549991592650956
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.01
-11.28
-6.15
-1.71
-16.89
-0.55
--0.4
-7.11
-3.63
--12.39
-0.9
-1.84
-0.38
-1.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.334
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL154620.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL154620.sdf
deleted file mode 100644
index 19d7666a921e5fbf381533b6da55c01da5c43e62..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL154620.sdf
+++ /dev/null
@@ -1,437 +0,0 @@
-44370466
-  -OEChem-10052115143D
-
- 78 84  0     1  0  0  0  0  0999 V2000
-  -10.9644    2.8704   -0.8184 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0657    1.5589   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0571   -1.0495    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4328    2.3468    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0872   -1.2142   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0526    2.5068   -2.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1482    1.2885    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0240   -3.2846    0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8460    0.4149   -1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9011    2.6981   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1399    0.7098    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2171   -2.0381   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4910   -1.0237    1.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5783    0.4187   -0.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.4645    0.1417    0.9286 C   0  0  2  0  0  0  0  0  0  0  0  0
-    5.9343   -0.0124    0.5161 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0278   -0.0447    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3795    1.1759   -0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.4028    1.3993   -1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2401    0.5090    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6441    1.9686    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0667   -1.4270    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2459    1.8936    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4226   -0.2059    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1656   -2.1395    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3843   -1.5767    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7426    2.6473   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3968   -3.4577   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7778    0.1599    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7145   -2.1132    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7941   -3.3552   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3417    3.1861    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4060    3.1056    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9033   -1.1123    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6517    4.3516    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2989    4.3140    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1838   -4.7479   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5576   -4.4799   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7880   -0.9686    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6272    2.3918    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5867   -5.8626   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9363   -5.7286   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5768    0.3634   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4978    0.5007   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4423    1.6027   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8522    1.3182   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5606   -0.3337   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3751    0.9725    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5425   -0.1366    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3702    0.9730   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4343    0.5313   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6841    3.5556   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0381    2.7661   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1810   -1.7763   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4058    3.2708    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4620    3.1171    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6361   -1.1669    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0291   -1.2999   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1503   -0.3288    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0951   -2.0845    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1837    5.2990    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2198    5.2327    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2352   -4.8930    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6137   -4.3851   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8332   -1.0707    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5806   -1.7912   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6457    3.3453    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5096    2.3515    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6640    1.5924    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2437    3.3088   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1214   -6.8441   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5177   -6.6070   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5473    0.4495   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7597    1.1849    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3273   -0.3201   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3029    1.4319   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8844    1.1000    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2885    0.5034   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 46  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 57  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 58  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 70  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 30  2  0  0  0  0
-  9 44  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 45  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 54  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 32  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 33  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 37  2  0  0  0  0
- 31 38  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 39  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 41  1  0  0  0  0
- 37 63  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 64  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 65  1  0  0  0  0
- 39 66  1  0  0  0  0
- 40 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 71  1  0  0  0  0
- 42 72  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 73  1  0  0  0  0
- 43 74  1  0  0  0  0
- 44 75  1  0  0  0  0
- 44 76  1  0  0  0  0
- 45 46  1  0  0  0  0
- 46 77  1  0  0  0  0
- 46 78  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370466
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-72
-25
-49
-58
-19
-2
-80
-75
-86
-57
-40
-74
-31
-65
-23
-70
-83
-47
-64
-63
-32
-78
-82
-38
-66
-54
-36
-27
-13
-59
-33
-53
-52
-41
-46
-61
-62
-85
-67
-60
-15
-28
-69
-20
-35
-43
-56
-81
-68
-26
-84
-55
-34
-73
-51
-44
-48
-1
-17
-22
-79
-37
-21
-7
-42
-4
-39
-77
-16
-76
-11
-29
-6
-12
-71
-24
-10
-18
-8
-30
-14
-9
-50
-45
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.23
-10 -0.57
-11 -0.04
-12 -0.05
-13 -0.42
-14 0.54
-15 0.28
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.56
-20 -0.01
-21 -0.15
-22 -0.05
-24 0.09
-25 -0.01
-26 0.09
-27 0.28
-29 0.54
-3 -0.68
-30 0.54
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.3
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.56
-40 0.28
-41 -0.15
-42 -0.15
-44 0.28
-45 0.66
-46 0.29
-5 -0.68
-54 0.27
-55 0.15
-56 0.15
-57 0.4
-58 0.4
-6 -0.68
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-7 -0.57
-70 0.4
-71 0.15
-72 0.15
-8 -0.57
-9 -0.43
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-22
-1 1 hydrophobe
-1 10 acceptor
-1 11 cation
-1 12 cation
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-5 11 17 20 21 23 rings
-5 12 22 25 28 31 rings
-5 13 24 26 29 30 rings
-6 17 20 22 24 25 26 rings
-6 2 14 15 16 18 19 rings
-6 21 23 32 33 35 36 rings
-6 28 31 37 38 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A50A2200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.8575
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-112.138
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18192716640067046091
-10864689 126 18340211890458971640
-10940486 97 17976830010228193940
-1100329 8 18053390078670018170
-11135609 187 18412259528699378171
-11135926 11 18341060657284671979
-11719270 70 18411978052963505890
-13911987 19 18338528520259578852
-13944108 23 18335700503724006605
-14117953 113 18412546483812025166
-14415360 78 18268700783069046021
-14747282 540 18260548909234467029
-14790565 3 18341065085538145120
-15131766 46 16591978635708755060
-15320294 125 18261095389216882994
-15439362 3 18053656155593828681
-15444296 9 17894624812464889503
-15484559 13 18343582932310817446
-15890870 6 18410294722541840630
-19315958 150 18335702682005187733
-21133410 38 17986971669333315619
-22311459 1 18413107247685160777
-23559900 14 18199468946693650025
-3178227 256 18195548075491740123
-3882209 13 17831843673498405699
-4394409 98 18337394949625515820
-4403749 210 18195805391298541866
-9961470 85 17769929405144948064
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-884.83
-23
-7.01
-1.52
-56.04
-8.49
--0.63
--26.19
--10.81
--5.27
--0.97
--1.02
--0.99
-1.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1952.263
-
-> <PUBCHEM_SHAPE_VOLUME>
-483.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL156776.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL156776.sdf
deleted file mode 100644
index 05e56877ccc859571347d27c805ea775e7062719..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL156776.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-44370150
-  -OEChem-10052115163D
-
- 65 71  0     1  0  0  0  0  0999 V2000
-    8.4872   -0.6854   -2.4173 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.2910   -4.1172    0.6795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.8513    3.6538    0.5786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3563    0.0791   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5645    0.7732    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5009    0.1067    2.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9805   -0.4298    3.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7880    0.1845   -1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8559   -1.9840   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5230    2.6187   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5585   -1.6835   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4821   -1.4419    0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2809    1.3341    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0710    0.3441   -0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9725   -1.1137    0.5327 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.2644   -0.9730    2.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7487   -0.6592    2.2420 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.1578    0.5695    1.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.7397    0.4314   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5684   -0.6725    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8707   -1.2238   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0387   -2.7100    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4673    0.7236   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4438   -2.6249   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6771    1.4506   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0299   -0.4948   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9297    0.8903   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6177   -0.5128   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0525    2.7782   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3918   -3.9444    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6492    2.6668    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1558   -3.8439   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4121   -0.8545   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2463    1.4388   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1400   -5.1164    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5008   -5.0691   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5818    4.0840   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9161    2.1063    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1694    3.7988    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7567    5.2057   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4025    5.0632    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6976   -0.5207   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8660    0.3739   -2.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5504   -1.8840    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9869   -1.8711    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3662   -1.5192    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6544    1.4211    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8261    1.4048   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8804   -1.4147   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0769   -0.8240   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5458    1.0321    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4229   -0.1902    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2202   -3.8471   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7107   -1.2320    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0629    0.4134   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6674   -6.0890    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0659   -5.9934   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6352    4.2353   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0043    2.1911    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4799    2.8116    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6385    2.3723    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1828    6.1994   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2095    5.9572    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0316    1.0971   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7197    0.8779   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 43  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 33  2  0  0  0  0
- 10 34  2  0  0  0  0
- 11 42  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 51  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 55  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 32  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 34  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 37  1  0  0  0  0
- 30 35  2  0  0  0  0
- 31 39  1  0  0  0  0
- 32 36  2  0  0  0  0
- 32 53  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 58  1  0  0  0  0
- 38 59  1  0  0  0  0
- 38 60  1  0  0  0  0
- 38 61  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 41  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 63  1  0  0  0  0
- 42 43  1  0  0  0  0
- 43 64  1  0  0  0  0
- 43 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370150
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-50
-8
-57
-41
-25
-23
-3
-49
-2
-6
-24
-4
-13
-19
-51
-11
-9
-10
-15
-5
-7
-42
-55
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.23
-10 -0.57
-11 -0.57
-12 -0.04
-13 -0.05
-14 -0.49
-15 0.54
-16 0.28
-17 0.28
-18 0.28
-19 0.28
-2 -0.18
-20 -0.05
-21 -0.01
-22 -0.15
-23 -0.05
-25 -0.01
-26 0.09
-27 0.09
-28 0.28
-3 -0.18
-30 0.18
-31 -0.15
-32 -0.15
-33 0.54
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.28
-39 0.18
-4 -0.56
-40 -0.15
-41 -0.15
-42 0.66
-43 0.29
-5 -0.56
-51 0.27
-52 0.4
-53 0.15
-54 0.4
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-6 -0.68
-62 0.15
-63 0.15
-7 -0.68
-8 -0.43
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 hydrophobe
-1 10 acceptor
-1 11 acceptor
-1 12 cation
-1 13 cation
-1 13 donor
-1 14 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 9 acceptor
-5 12 20 21 22 24 rings
-5 13 23 25 29 31 rings
-5 14 26 27 33 34 rings
-6 20 21 23 25 26 27 rings
-6 22 24 30 32 35 36 rings
-6 29 31 37 39 40 41 rings
-6 4 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02A508E600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-193.7965
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.065
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18268730328945543881
-10190206 1 18337965488986862684
-10670039 82 18336270037814703148
-10675989 125 17543327382338871085
-10864689 126 18410289190423854061
-1100329 8 18192699267103045241
-11049842 53 17833260922986077978
-12758862 11 18272378573119350662
-12788726 201 18334014969156053808
-13140716 1 18193819656429866065
-13617811 41 18335978688444136045
-13636023 51 17702945967443585876
-13782708 43 17489585653994436710
-13911987 19 18262232227893680469
-14790565 3 18410283706157091209
-14955137 171 18191328145954411995
-15297060 5 18269565948511963473
-15320467 1 18337657728826033489
-15324884 4 17844239846941979474
-15328829 1 17604137144075116810
-15406563 228 17758398466248805158
-16112460 7 18124321768923030219
-19311894 1 18338808929941871083
-19319366 153 17531788221683113907
-20775438 99 17912343609744774767
-21033650 10 18115313401110201834
-21133410 127 17464262629960668972
-21133410 32 15795412152383131378
-21796203 349 18117304595446086033
-22122407 14 15357995446716409724
-23559900 14 18271807977380266140
-3178227 256 18335985368141713075
-350125 39 17979340972547552939
-563151 40 17912947001548500969
-5776283 40 18411146848781156324
-6608658 132 17968382247438391852
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-832.7
-13.61
-6.99
-1.98
-19.36
-0.33
-0.9
--1.07
--11.85
--6.86
-0.43
-4.56
--0.4
-1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1849.898
-
-> <PUBCHEM_SHAPE_VOLUME>
-454.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL160030.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL160030.sdf
deleted file mode 100644
index 6de61c405e4da3e54bdf01b6895b2f57c2ee108a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL160030.sdf
+++ /dev/null
@@ -1,405 +0,0 @@
-44375773
-  -OEChem-10052115143D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-   -5.2760   -0.5137   -1.1645 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9125   -2.6035    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0979   -1.1026   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4485    0.1763    0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7308   -2.1831    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8382   -1.1093   -1.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8689   -1.3033    0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0225    1.4418    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8067   -0.1536    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3766    1.3174    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7006   -0.0655    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5582   -0.7413    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7477   -0.1386   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9965   -0.7030   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6396    2.6746    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1076    2.4788   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1645   -0.5311    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1058    3.8128    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4584    3.7187   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4972   -1.9487    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9458   -0.2767   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0765   -1.2154   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7968   -1.0310   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1279    0.5640    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7972   -1.1448    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3725   -1.7948    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3693   -0.8349   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7536    0.8576   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6911    2.7591    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1653    2.4429   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5415    0.1698    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1576   -1.5361    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3779    4.7862    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0179    4.6185   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9274    0.5807   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3199   -2.9706    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7637   -1.3965   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7157   -0.8820   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8300   -1.5840    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 22  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 39  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375773
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-66
-129
-138
-84
-147
-21
-144
-76
-98
-13
-104
-44
-136
-139
-64
-47
-105
-63
-9
-68
-2
-19
-128
-52
-35
-62
-93
-131
-143
-115
-145
-57
-137
-109
-108
-24
-91
-125
-20
-97
-95
-119
-151
-55
-28
-140
-88
-74
-87
-107
-149
-142
-11
-130
-16
-7
-65
-100
-61
-89
-69
-25
-12
-6
-120
-51
-78
-121
-132
-3
-157
-77
-81
-92
-56
-71
-86
-156
-82
-10
-83
-123
-154
-110
-43
-8
-41
-99
-72
-5
-148
-15
-38
-106
-113
-54
-101
-94
-80
-45
-4
-118
-33
-111
-17
-30
-58
-23
-18
-39
-141
-79
-42
-127
-126
-114
-29
-103
-32
-26
-133
-73
-50
-60
-90
-155
-59
-37
-22
-153
-116
-49
-67
-36
-14
-112
-75
-85
-152
-27
-40
-70
-53
-146
-48
-96
-46
-150
-102
-31
-117
-134
-135
-124
-122
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.37
-11 -0.05
-12 -0.3
-14 0.06
-15 -0.15
-16 -0.15
-17 0.23
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.62
-21 -0.14
-22 0.62
-23 0.64
-26 0.15
-29 0.15
-3 -0.57
-30 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.4
-4 0.05
-5 -0.49
-6 -0.85
-7 -0.85
-8 -0.15
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 6 7 23 cation
-5 4 8 10 11 12 rings
-5 5 14 20 21 22 rings
-6 8 10 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51EDD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.0372
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.876
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411136892487716856
-10693767 8 18342738528839567662
-11265709 11 18341334413698723313
-12107183 9 18270690754035784377
-12166972 35 18131632305391934289
-12236239 1 17847066601537635307
-12553582 1 18336274457261970458
-12623949 98 17202777990350177622
-12730499 353 18118126003377608585
-12788726 201 18263082111400223794
-13009979 54 17988652878389068825
-13533116 47 18201155563698355833
-13540713 4 17825960492036657675
-13631057 29 18339366245794868914
-13955234 65 18196368337242014441
-14170010 4 18340201998284424632
-14767858 380 18261408740949910030
-14931854 50 18041006098454156198
-15183329 4 18335136458875320603
-16988056 13 18041557052722481565
-17492 89 18050005485501320578
-17844677 252 18410576211084071349
-1813 80 18201729422298769436
-18222031 100 18343018882665952178
-19784866 240 18060704996369697063
-20612939 158 18338237171717569817
-20645477 70 18338233872966174891
-21049683 271 18187938312545175493
-2132832 1 18059862766147177489
-221357 26 18333724720167864365
-23559900 14 18338232795019269171
-23622692 118 18272092682183524009
-25147074 1 18129682858196326449
-3004659 81 18201716276047675143
-46194498 28 17676483994874404085
-465052 167 18272655649052940767
-59682541 52 18261103085291829671
-70251023 43 18271248227525698354
-7164475 11 18046909277968313074
-7471813 234 18342174470594621005
-7970288 3 18340767044208916223
-8863177 126 18115879671210759571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.52
-15.11
-3.6
-1.11
-28.91
-4.27
-0.12
--14.81
-6.18
--3.52
--0.33
-0.11
--0.47
--0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-953.439
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1614705.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1614705.sdf
deleted file mode 100644
index 693d861ba8276bb1dc8d619ca5c001957b4ee828..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1614705.sdf
+++ /dev/null
@@ -1,429 +0,0 @@
-10364560
-  -OEChem-10052115163D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -7.5348    1.1017   -0.3424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1570    1.1496    2.1985 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5795    0.7839    1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9489    1.4024   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7809   -0.1291    0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3682    1.8088   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9134    2.2099   -0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1238   -2.0871   -1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5967   -4.1434   -0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8865   -0.1871    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6476    0.2068    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7311    0.1223   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0314   -0.4397    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1139   -0.5220   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5111    0.4583   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7506   -0.0671   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0332    0.4773    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5921    1.0597   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0431   -1.4698   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7385    0.7665   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0325    1.0706   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2250   -2.1146    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7689    1.1155    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6799    1.0352   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5017   -3.4641    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1629    1.1251    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0737    1.0447   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3995   -3.4041   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8153    1.0898   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7419   -1.2761    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0782   -0.0936    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7620    1.2976    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8510    1.2075   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2199   -0.2380   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5737   -0.1025    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9445   -1.5309    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0251   -1.6150   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7016   -0.2564   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0911    2.5177   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1445    1.4318   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9633   -0.1662   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1582   -1.6085    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1160    0.9990   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7343    2.2760   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6600   -4.0544    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7274    1.1600    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5687    1.0165   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4699   -3.9241   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 20  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 19  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10364560
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-89
-134
-115
-125
-76
-10
-131
-93
-96
-118
-108
-63
-54
-114
-147
-133
-94
-28
-90
-53
-66
-136
-86
-140
-27
-127
-101
-143
-120
-74
-71
-83
-138
-106
-15
-52
-132
-64
-145
-37
-16
-102
-117
-60
-97
-103
-62
-79
-19
-130
-113
-84
-126
-75
-109
-135
-67
-44
-112
-50
-110
-91
-17
-149
-33
-48
-72
-65
-122
-129
-116
-29
-36
-121
-146
-59
-141
-47
-70
-104
-88
-119
-139
-142
-78
-20
-41
-55
-69
-4
-144
-111
-38
-22
-18
-87
-80
-45
-5
-61
-137
-3
-124
-77
-49
-34
-25
-26
-2
-81
-57
-9
-13
-100
-95
-46
-105
-73
-92
-43
-51
-58
-42
-128
-98
-14
-82
-107
-24
-148
-31
-39
-123
-7
-99
-35
-8
-40
-56
-23
-11
-85
-32
-21
-6
-12
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.18
-13 0.3
-14 0.3
-15 -0.33
-16 -0.05
-17 0.57
-18 0.23
-19 0.36
-2 -0.19
-20 0.34
-21 0.05
-22 -0.15
-23 0.19
-24 -0.15
-25 0.16
-26 -0.15
-27 -0.15
-28 0.47
-29 0.18
-3 -0.57
-39 0.27
-4 -0.68
-42 0.15
-43 0.15
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.66
-6 0.3
-7 -0.71
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 8 9 28 cation
-5 6 7 15 16 18 rings
-6 21 23 24 26 27 29 rings
-6 5 10 11 12 13 14 rings
-6 8 9 19 22 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-009E269000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.0389
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.839
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17312823784469178972
-102385 1 17905889537083988349
-10366900 7 17775281656250176384
-10369192 42 18260265205818082317
-10906281 52 18202014221891689252
-11007060 377 18340760533401726009
-11135609 187 18342455898700990957
-11578080 2 17771900794837802217
-12035758 1 18339379534049364251
-12166972 35 13183011934800231914
-12236239 1 17530962480235005072
-12597179 24 18272373053100542878
-12616971 3 17168134660118793386
-12741549 16 13406793337336236078
-12788726 201 17346042143561935688
-13140716 1 18338237192775831040
-13533116 47 18200029526516141766
-13583140 156 17167867469254269473
-13911987 19 18334845087946067365
-14674994 50 16055744541765372846
-15131766 46 15431754088701465430
-1577012 14 17895475943168688300
-15849732 13 17821447945628373556
-17980427 23 17823140185114561622
-18681886 176 18409722994039763401
-19319366 153 17821721703008055962
-20028762 73 18200876283882943935
-20511986 3 17604136104439985300
-21033650 10 17058400040396525784
-21424621 283 18201165338727508009
-22224240 67 18411138014027991225
-22956985 138 17610615315930769675
-23198884 109 17489871522880946248
-23559900 14 18272366521008906792
-23569943 247 17415013347799209718
-23576562 1 18114744961893255709
-249057 3 18335424552623280246
-25269216 80 17970935438593474014
-283562 15 18270121180552079185
-3178227 256 18335428954764688345
-4015057 19 17632005451017275064
-404807 14 14831943857608224108
-4258327 124 18187656854933067308
-4340502 62 16226052149961940697
-5486654 2 18411980247786512153
-563151 97 18196652900601007705
-5758199 1 18343304730647350993
-59755656 520 18342170055795268463
-6669772 16 18339081488741445511
-7226269 152 18412544301504388953
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.76
-16.59
-3.06
-1.47
-15.81
-4.78
--0.19
--11.97
-1.69
--2.66
-0.15
--0.08
-0.09
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1201.474
-
-> <PUBCHEM_SHAPE_VOLUME>
-304
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1614725.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1614725.sdf
deleted file mode 100644
index f71ab1f6ab9f54b866819ed2e8d03c903fa91b58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1614725.sdf
+++ /dev/null
@@ -1,540 +0,0 @@
-11620908
-  -OEChem-10052115143D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-   -1.6117    2.7531   -1.5383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3515   -0.8202    3.0482 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1968   -1.0060    2.8859 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1237    0.9600    2.8205 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6056    4.7931   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5050    2.6455   -1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4401    0.4353   -2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0475   -1.6455    1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2784    2.0918    0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7444   -1.0265   -0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6137   -4.7949   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9616   -3.3209   -1.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1042    4.8321    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7554   -0.2334    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5709    4.3661    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5593    0.6972    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4113   -2.4783    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7730    2.9505   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0076   -3.7309    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0282   -2.3376    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1984    3.9483    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0168    6.2839    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3724   -2.2763   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0265   -3.6361    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4311   -0.6478   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5984   -4.5005   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0860    0.7025   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5215   -1.6245   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1645    0.0995   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2118    1.0761   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8193   -1.2507   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4650   -0.0285   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3535    0.0552    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3864   -0.4132    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6094   -0.5804   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5308   -0.9651    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6422   -1.0487   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2675   -0.3243    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6764   -0.0662    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0295   -0.0320    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9799    4.4670    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1765    5.0087   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3891    0.4662   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6312    0.5587    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4986    2.4501    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6480   -1.8541    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1584    4.2920    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5186    3.9482    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1934    2.9144    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9850    6.6515    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3788    6.3895    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6063    6.9444    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6879   -4.4234    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6837    5.1028   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3259   -0.2313   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2449   -5.3189   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8338    1.4610   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3154   -2.6865   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5470   -2.0250   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4768    0.4977    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7011   -0.6485   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3458   -1.3354    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5330   -1.4787   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 29  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 26  2  0  0  0  0
- 12 23  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 56  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 58  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  2  0  0  0  0
- 33 34  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 38  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11620908
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-94
-37
-181
-79
-83
-162
-198
-172
-205
-91
-160
-220
-46
-128
-129
-145
-61
-49
-173
-197
-123
-232
-33
-151
-210
-136
-132
-68
-82
-163
-47
-138
-168
-73
-99
-199
-238
-180
-42
-116
-104
-117
-146
-114
-38
-175
-119
-139
-48
-144
-192
-239
-217
-229
-53
-244
-182
-245
-171
-208
-235
-59
-40
-170
-113
-100
-223
-204
-130
-90
-44
-233
-51
-183
-17
-147
-149
-36
-85
-89
-62
-174
-242
-167
-121
-178
-165
-78
-203
-201
-186
-134
-96
-107
-64
-55
-98
-11
-122
-5
-240
-195
-140
-169
-86
-207
-3
-157
-158
-164
-57
-176
-110
-111
-131
-120
-126
-222
-115
-25
-179
-143
-234
-184
-216
-77
-16
-191
-212
-156
-45
-224
-63
-26
-43
-209
-190
-35
-152
-20
-148
-231
-218
-241
-196
-135
-202
-81
-92
-39
-161
-226
-185
-188
-88
-215
-159
-194
-12
-213
-7
-108
-214
-118
-206
-112
-124
-211
-246
-4
-97
-71
-22
-133
-69
-32
-50
-24
-227
-41
-28
-87
-84
-189
-8
-30
-193
-200
-105
-243
-14
-60
-56
-80
-67
-75
-10
-142
-127
-29
-225
-54
-6
-219
-153
-70
-221
-31
-155
-65
-15
-93
-237
-137
-101
-228
-23
-154
-9
-58
-236
-76
-34
-102
-13
-106
-52
-27
-166
-109
-19
-103
-72
-141
-125
-150
-177
-74
-187
-18
-230
-95
-21
-2
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.18
-10 -0.6
-11 -0.57
-12 -0.62
-13 0.28
-14 0.26
-15 0.06
-16 0.3
-17 -0.15
-18 0.57
-19 0.26
-2 -0.34
-20 -0.3
-23 0.41
-24 -0.15
-25 0.1
-26 0.47
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.34
-30 0.18
-31 -0.15
-32 0.08
-33 -0.15
-34 -0.14
-35 -0.15
-36 -0.15
-37 -0.15
-38 1.16
-4 -0.34
-45 0.37
-46 0.15
-5 -0.68
-53 0.15
-54 0.4
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.17
-8 0.05
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 9 donor
-3 10 12 23 cation
-3 11 12 26 cation
-3 13 21 22 hydrophobe
-5 8 17 19 20 24 rings
-6 11 12 17 19 23 26 rings
-6 25 27 28 29 30 31 rings
-6 32 33 34 35 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B1522C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.3905
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.279
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11014199 57 18051965923454708260
-11488393 25 18335699455303463361
-12440605 4 17907282601110553831
-14790565 3 17907002238445437710
-15351339 4 13877422324717288678
-16096371 109 18264770037906133845
-161222 619 18261392312056820618
-19319366 153 18055625368149953884
-19611394 137 18187642471393781938
-21792938 324 18193289490411000593
-21792965 131 17329147383250834727
-21796203 349 18338532853855648254
-22440779 20 16972850167159331975
-394071 54 18341897410886157638
-4015057 19 18050255151865543333
-4435113 14 17968089816179164325
-86090 222 17458349632450797139
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-719.56
-15.02
-7.55
-2.43
-21.42
-8.47
--1.62
--8.09
--7.65
--16.58
--0.21
-4.07
--0.52
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.337
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL161832.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL161832.sdf
deleted file mode 100644
index 5f4214490416f189895ceca755b8adeea13fddc8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL161832.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-15289411
-  -OEChem-10052115143D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    5.2262    0.0628    1.2705 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7598   -0.1775    2.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0356   -1.4455   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4414    0.8851   -0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6045   -0.9774    1.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8191   -0.3811    1.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9231   -0.3126   -0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5204   -0.0580   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6911    0.5993   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0868    2.1490   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4317    1.9970   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8190    0.6060   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7195    0.4934    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9347   -0.0315    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2493   -1.4801   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5169    3.4022   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2144    3.1509    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1577    0.1884   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2792    4.5325   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6241    4.4112   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3772   -0.3920    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9162   -0.3946   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4198   -2.1541   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1787   -2.1612    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0030   -1.0102    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1600   -3.5226   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4386   -3.5299    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2692   -4.2105   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7986   -0.2390    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1684    1.4030   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8510   -0.3137   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3468   -0.2900    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6806    1.4339    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5636    3.5104   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2642    3.0745    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1958   -0.7567   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5335    0.9853   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1591    5.5212   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2228    5.3047    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9364   -0.2778   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7538   -1.6313   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3103   -1.6459    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1559   -1.3281    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2919   -4.0527   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7716   -4.0658    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4712   -5.2762   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7699   -0.5595    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6549   -0.3136    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9071   -0.4929   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 25  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 47  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 29  2  0  0  0  0
-  7 49  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 17  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  2  0  0  0  0
- 15 23  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 42  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15289411
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-46
-8
-48
-52
-36
-13
-37
-10
-34
-49
-12
-57
-19
-54
-38
-58
-27
-51
-18
-22
-11
-35
-33
-31
-9
-20
-56
-44
-21
-15
-32
-50
-40
-53
-28
-23
-26
-24
-55
-41
-30
-17
-7
-3
-25
-45
-39
-5
-4
-16
-42
-6
-43
-2
-14
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.37
-10 -0.15
-12 0.26
-14 0.06
-15 0.05
-16 -0.15
-17 -0.15
-18 0.23
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.62
-22 -0.14
-23 -0.15
-24 -0.15
-25 0.62
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.64
-3 -0.57
-34 0.15
-35 0.15
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.4
-5 -0.49
-6 -0.85
-7 -0.85
-8 -0.2
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 6 7 29 cation
-5 4 8 9 10 11 rings
-5 5 14 21 22 25 rings
-6 10 11 16 17 19 20 rings
-6 15 23 24 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00E94C4300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.845
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18119521051568177605
-10930396 42 18196346291485776504
-1100329 8 18194118749077646583
-11578080 2 17843688746982332217
-12788726 201 18263097612248528660
-12930653 34 18267304222949606164
-13140716 1 18122908886825454639
-13617811 41 18336275595670721972
-13911987 19 18262810677998814925
-13965767 371 17267550156139277297
-14117953 113 18412825798599157647
-14955137 171 18263362653988988899
-15042514 8 18338796848505342398
-15420108 30 18059581222508719155
-15927050 60 17978792303207578733
-16728300 4 17896864500645457778
-19319366 153 17247551452389721284
-20028762 73 18129382768842131943
-21033648 29 18058149680008118656
-21756936 100 13901896826591663356
-21796203 349 17974041549444372576
-22440779 20 13394925342170669316
-23559900 14 16878790555117172541
-25019877 29 17489591203092410934
-283562 15 18338235964119713720
-3178227 256 18264781024759206611
-335507 130 18408319996544983858
-3380486 145 18263940847520530089
-3380486 77 18266475362976004989
-3383291 50 18408882958497876570
-469060 322 18339094708581886240
-5171179 24 17909559363084194078
-5265222 85 18412833470007184934
-56638632 33 17985821772864422200
-9896288 288 18267582408435256648
-9981440 41 18123460592882095040
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-568.99
-11.85
-5.29
-1.45
-23.71
-2.39
-0.46
--2.96
-5.15
--2.76
--1.84
--0.22
--0.76
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1239.702
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1624529.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1624529.sdf
deleted file mode 100644
index c03be3b12302e0d1ce3e143eb5c043c3072c1f4d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1624529.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-481696
-  -OEChem-10052115163D
-
- 45 49  0     1  0  0  0  0  0999 V2000
-    2.5975   -3.2972    0.0476 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4406    2.0962   -1.1138 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9102    5.8267    0.3243 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4277   -3.7148   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8946   -3.0417    0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5537   -1.1634   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0884   -0.5993    0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2757    0.4087   -0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7472   -0.1725    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6410    0.3063    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3169   -0.4254    0.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.8657    0.8464   -0.0398 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.8805   -0.0122   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1465   -1.3554    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4046    0.7353   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7542   -1.0756    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5670   -2.4424    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5371   -0.6216    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2630   -2.9118    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7985   -2.0019    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1876   -2.5141    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9305   -0.2147    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2717   -1.5080   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4543    1.7287    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3751    2.5923   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3480    2.2647    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6933   -1.8536   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1918    3.9738   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1649    3.6458    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0867    4.5004    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9407   -0.3944    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1661    1.7905    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5266   -0.5647   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4133   -2.2629    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9308   -1.5927    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8500    1.4851    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2151    0.8822   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3776    0.9875   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8720   -0.4046   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0902   -3.9840    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7314    0.5065    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3527    1.6609    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9094    4.6390   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6848    4.0577    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8386   -3.3083    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 27  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 18  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 42  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 43  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-481696
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-5
-10
-3
-2
-6
-7
-9
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-10 -0.3
-11 -0.19
-12 -0.19
-13 0.06
-14 0.46
-15 0.46
-16 0.41
-17 0.19
-18 0.41
-19 -0.15
-2 -0.19
-20 0.09
-21 0.47
-22 -0.05
-23 0.03
-24 0.1
-25 0.19
-26 -0.15
-27 0.71
-28 -0.15
-29 -0.15
-3 -0.19
-30 0.19
-31 0.1
-32 0.1
-33 0.1
-38 0.36
-39 0.36
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.5
-5 -0.65
-6 -0.57
-7 -0.84
-8 -0.88
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 8 donor
-3 5 6 27 anion
-3 9 10 18 cation
-6 10 18 20 21 22 23 rings
-6 24 25 26 28 29 30 rings
-6 7 11 12 13 14 15 rings
-6 9 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-000759A000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.1562
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266459803143161926
-10411042 1 18194683902212712202
-10670039 82 18410020918856814190
-10937287 8 17834677089245978360
-1100329 8 18194686105715356555
-11059845 2 17760056568827951312
-11513181 2 17985540044764001790
-11578080 2 14187368485209211827
-12107183 9 17757260484846794610
-12166972 35 17894912996491720228
-12553582 1 18339909532755552147
-12788726 201 18334009493199612202
-13140716 1 18265624362244746842
-138480 1 15745005573623828233
-14363568 33 17975984477111895721
-14394314 77 18411425033385955657
-14955137 171 18120665874842496107
-15400415 2 17762338012301450736
-15419008 47 18060136596403770248
-15439362 3 17762612198643845637
-15484559 13 14240500645154906038
-16087824 20 18411139096692481233
-17492 89 18337669690226290858
-17974551 9 13846166692131116472
-18336668 15 18041562554152801701
-18681886 176 18196931291432568802
-19319366 153 17476340722674338693
-19427546 62 17545883724697168785
-19591789 44 18339077223964923105
-19611394 137 17899148375291247291
-20642791 105 18336252449854956584
-21033650 10 18190769487058350278
-21049683 271 18044944712618977735
-21304253 13 18341338894130081681
-21641784 216 18260841396775765076
-21796203 349 17830212264767408291
-22122407 14 15430330143786656854
-23557571 272 18343308058967216222
-23558518 356 18118410544359835218
-23559900 14 18124590040151816691
-24771293 8 17914042359536310712
-24771750 20 17830460840626914807
-283562 15 18408325462429727890
-335352 9 18338795719593588495
-3380486 145 18337689529143630161
-350125 39 18409448093850373874
-469060 322 18339939172060839256
-474 4 17330550947622709473
-5171179 24 18128238177427221809
-532947 4 17835797873904384497
-59755656 215 18411985771594925374
-6371009 1 17615947933975713920
-6677587 24 15438148543143651837
-7808743 9 18338237042868700608
-9981440 41 17976816493412342809
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.03
-11.18
-6.09
-0.78
-15.01
-7.32
--0.01
--4.46
--2.21
--6.66
-0.65
-0.2
-0.24
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1252.176
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL162621.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL162621.sdf
deleted file mode 100644
index 5b01cdf389393b8f7526dcff1a4536827c062871..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL162621.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-44376059
-  -OEChem-10052115143D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-   -1.0892   -1.8535   -1.6202 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4234    1.0535    1.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1892    1.5189   -1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2197   -1.3301    1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5756    1.4144   -0.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0819    0.0681   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6166   -1.1602    2.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0024    0.5541    1.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0407    0.1247   -0.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4215    0.5045   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5710    1.2010   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0909    2.6953   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2619    2.5891   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9460    1.0907   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2123   -0.8990   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8706    0.6008    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8854    1.2508    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7398    3.9273   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0054    3.7689    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6615   -1.6502    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3138    0.8637   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1862   -0.2350    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0179    5.0838   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6234   -3.0466   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3694    5.0084   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1015    0.8087   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3048   -3.3013   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6148   -0.5904    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3535   -4.1383    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5186   -4.6037   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1436   -5.4314   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2169   -5.6594   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3241   -0.7430    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9596    0.5153    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2445    1.7655   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9983    0.0819   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5346    0.6367    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8659    2.2898    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7902    3.9993   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0594    3.7296    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2996   -1.2425    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6699    1.4987   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3370   -0.1790   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4558    6.0571   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9377    5.9216    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0385    0.0176   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0831   -3.9754    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2420   -4.7915   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7099   -6.2608    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0606   -6.6683   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9364    0.2676    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8725    0.8711    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0101   -0.1469   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 28  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 33  3  0  0  0  0
-  8 34  1  0  0  0  0
-  8 51  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 34  2  0  0  0  0
-  9 53  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 45  1  0  0  0  0
- 27 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44376059
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-36
-34
-63
-74
-40
-58
-45
-81
-78
-57
-2
-38
-29
-25
-7
-69
-56
-22
-62
-73
-9
-8
-42
-66
-28
-55
-71
-61
-26
-48
-32
-27
-17
-24
-4
-18
-72
-44
-13
-5
-12
-59
-21
-51
-3
-75
-53
-49
-41
-35
-76
-77
-67
-6
-15
-47
-65
-20
-31
-16
-19
-50
-79
-33
-14
-70
-10
-68
-52
-43
-11
-23
-60
-54
-80
-64
-30
-46
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.04
-16 0.06
-18 -0.15
-19 -0.15
-2 -0.37
-20 -0.15
-21 0.23
-22 0.08
-23 -0.15
-25 -0.15
-26 0.62
-27 0.04
-28 0.62
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.49
-34 0.64
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.15
-51 0.4
-52 0.4
-53 0.4
-6 -0.49
-7 -0.56
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 8 9 34 cation
-5 1 15 20 24 27 rings
-5 5 10 11 12 13 rings
-5 6 16 22 26 28 rings
-6 12 13 18 19 23 25 rings
-6 24 27 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51FFB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.9877
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 17834678197189038428
-10930396 42 18125412394068558600
-1100329 8 18123189266717627165
-11135926 11 18338228263892484893
-11578080 2 16694092127078125409
-13140716 1 18267313212738597857
-13383668 90 14345785046359484690
-13911987 19 18335987553267555309
-140371 6 18189346679825020117
-14068700 686 18267587910224611004
-14844126 61 18335691798088658616
-14866123 147 18268423715029597734
-14955137 171 18263368147268348568
-15219462 58 18121511145859684269
-15775530 1 17834394523225820056
-15815584 197 18340786857309024543
-16728300 4 17968082119133488338
-19311894 1 18267292322091562294
-20028762 73 18056489576242783767
-21033648 29 18130213947692177097
-21796203 349 17973757888355896392
-22223350 30 17912360141401321336
-22311459 1 18265617576387732845
-23559900 14 17546999733024822622
-255183 313 18272092750829037546
-3178227 256 18265909119373063017
-3383291 50 18411696612979049106
-3886686 26 18055627576110914512
-4403749 210 18337377280700596808
-5171179 24 17907868297010015370
-5265222 85 18412266151913709236
-57527452 28 17917710240686171695
-6669772 16 18201723925395466830
-9896288 288 18268149765083496696
-9981440 41 18337670798295516136
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-670.76
-10.8
-7.86
-1.64
-22.91
-5.07
--0.88
--4.31
--5.03
--0.49
-3.07
--0.97
-0.9
-0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1468.341
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL162903.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL162903.sdf
deleted file mode 100644
index f513c654299ed4e64cce84f0b7a9ca80be2c4581..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL162903.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-20079626
-  -OEChem-10052115163D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -1.7815    0.4113    1.6409 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1976    1.3524   -2.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4611    5.0238   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7216   -1.8316    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2913    3.4265   -1.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9402   -5.6355   -1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6723    2.7241    2.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3005   -0.5605    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4105    0.1973   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0919   -1.9125    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5519   -0.6454   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1399   -2.9404    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0689   -0.1809    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6067   -3.7285   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3975    1.5827   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9507   -2.9994    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9362   -0.4510   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9655   -0.2290   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5210   -4.8821    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4807    2.6678    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2751    0.2281   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3198   -2.7829    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8071   -1.5293    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2779    2.0624   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3163    0.6143    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4140    3.8744   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4623    0.3359   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4996    1.0994    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6377    0.8165   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6538    1.1936    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5859    2.6986    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4090   -3.5878    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9945   -2.5568    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2652   -4.1195   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1328   -3.0670   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5839   -3.9813    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3331    0.5195   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7071   -0.5745   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9960   -5.5551    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4058   -4.4982    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0141   -3.6066    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8758   -1.3854   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2248    4.0308   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4652    0.0442   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5214    1.3970    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5903   -6.3679   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4549   -5.0251   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5420    0.8944   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5725    1.5663    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 46  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 31  3  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 17  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 25 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20079626
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-15
-14
-21
-18
-28
-19
-10
-26
-22
-5
-11
-24
-25
-6
-12
-23
-13
-16
-4
-17
-3
-9
-2
-20
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 -0.15
-12 0.26
-13 0.04
-15 0.06
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.27
-2 -0.57
-20 0.08
-22 -0.15
-23 -0.15
-24 0.62
-25 0.04
-26 0.62
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.49
-36 0.15
-37 0.15
-38 0.15
-4 0.05
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.36
-47 0.36
-48 0.15
-49 0.15
-5 -0.49
-6 -0.99
-7 -0.56
-8 -0.15
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-5 1 13 18 21 25 rings
-5 4 8 9 10 11 rings
-5 5 15 20 24 26 rings
-6 10 11 16 17 22 23 rings
-6 21 25 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0132640A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.3573
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.049
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18340206290360045481
-10165383 225 17395904110776058489
-10190108 129 17476113157425267379
-102385 1 18122063371179962074
-10930396 42 18120906509760991738
-1100329 8 18410575106365158610
-11421498 54 17843120295223537523
-11582403 64 16267969063961274456
-12058002 1 17559142932773830222
-12166972 35 18342454812295986825
-12236239 1 17988075574433189747
-12788726 201 17972315106278627010
-13134695 92 18335986376230205101
-13383668 90 16844177727632951430
-13911987 19 18189069607078849414
-13965767 371 17752752800004379453
-14068700 675 18059560344345594025
-14955137 171 18265066759726439147
-15439362 3 18339071691878851537
-15927050 60 18194130834983742380
-17980427 23 16844993642164438065
-17980427 26 17700385226211309344
-1813 80 18197508319860791190
-18681886 176 18410288099644741875
-19319366 153 17749394720068928234
-20600515 1 18270691878715458366
-20642791 105 17691106554483547145
-20739085 24 18193010217775793546
-21641784 216 17680732332121746308
-22149856 69 18265902535811074091
-22311459 1 18337390415079807746
-23419403 2 17984952970158983464
-23558518 356 18119803870337018890
-23559900 14 18261109656739355793
-283562 15 17975977557993772602
-3027735 51 17760085112405496818
-3178227 256 18336840706082675467
-3380486 77 18267604436942397576
-350125 39 17903087964154642002
-469060 322 17827653448028327952
-6823239 73 16009043799568272533
-9981440 41 17762891465237454528
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.15
-8.57
-6.34
-1.74
-8.85
-3.06
--0.01
-1.73
-0.71
--2.86
--1.12
-0.17
--1.56
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1358.377
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL163629.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL163629.sdf
deleted file mode 100644
index 1675976a14c313fcf3cdb44fdf4f41cbc49df92d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL163629.sdf
+++ /dev/null
@@ -1,411 +0,0 @@
-44375702
-  -OEChem-10052115143D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    1.2138   -0.8924    0.9512 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6981    2.6137   -0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1236   -1.6564   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9106   -3.7112    1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2149    2.2775    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4556    1.8210   -0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6745   -2.9994   -0.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1486    0.9743    0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2926   -0.7761    3.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6696    0.4814   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0179    0.2911   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6471    2.5067   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6495    1.5645   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8323    2.4410   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3815   -0.4746   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4351    3.1129    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6664   -1.0006   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9116    3.8750   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9818    2.0074   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8564   -1.1598   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8299    3.6791    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9022   -1.6142    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2403    4.2908   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2611    3.3732   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9303   -2.0550   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1649   -1.8957   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2326   -2.0081    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5588   -2.9091    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6823   -2.9282   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2550   -2.8021    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6972   -3.7172   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9788   -3.6532   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5674   -1.1539    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3447    1.9798    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9638    0.1179    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6927    3.1784   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5156    1.6912   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4747    2.3829    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7804    3.9235    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1256    4.5983   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7894    1.3054   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4589   -1.0351   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1948    4.2233    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8114    4.3914   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4799    5.3470   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2869    3.7205   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0906   -3.7857   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4734   -2.9893   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4834   -2.7574    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2675   -4.3829   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7704   -4.2699    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1864    0.8432   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9545    0.5700    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0475   -0.8573    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5168    0.0085    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 28  2  0  0  0  0
-  5 34  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 33  3  0  0  0  0
- 10 11  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  2  0  0  0  0
- 27 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 35 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 35 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375702
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-128
-60
-97
-66
-131
-35
-7
-33
-55
-100
-74
-98
-51
-104
-28
-18
-59
-23
-63
-61
-82
-105
-91
-37
-101
-125
-69
-123
-25
-130
-119
-22
-11
-30
-81
-108
-75
-10
-54
-93
-52
-39
-58
-34
-32
-36
-124
-92
-121
-8
-27
-45
-129
-21
-77
-56
-48
-113
-87
-46
-117
-94
-43
-62
-20
-44
-70
-9
-13
-42
-102
-65
-107
-110
-109
-29
-57
-31
-126
-118
-84
-72
-53
-106
-24
-5
-88
-49
-47
-99
-103
-16
-17
-95
-2
-96
-3
-4
-79
-12
-111
-19
-132
-127
-15
-40
-114
-14
-122
-38
-112
-76
-64
-80
-6
-116
-71
-86
-26
-68
-78
-67
-89
-41
-73
-90
-83
-115
-50
-85
-120
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.04
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.43
-20 -0.15
-21 0.28
-22 0.08
-23 -0.15
-24 -0.15
-26 0.62
-27 0.04
-28 0.62
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.49
-34 0.78
-35 0.3
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.37
-6 0.05
-7 -0.49
-8 -0.73
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 1 15 20 25 27 rings
-5 6 10 11 12 13 rings
-5 7 17 22 26 28 rings
-6 12 13 18 19 23 24 rings
-6 25 27 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A51E9600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.759
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.05
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17681795615394639960
-10675989 125 15529099651082656598
-1100329 8 18121778331264052421
-11578080 2 18201167580726615481
-12422481 6 18200046168949593089
-13140716 1 18266178335848693526
-13911987 19 17758673738812368237
-13965767 371 17624186794273511929
-140371 6 18262232339420684421
-15775530 1 18337687350972932765
-16112460 7 18127419956082130457
-19301679 30 18190469444647914299
-19319366 153 17100039507480547498
-20028762 73 17118058750792676031
-21133410 52 17407109337360815926
-23559900 14 18055064372770246598
-3380486 77 17547577432270849013
-4015057 19 18127112096577384316
-42626532 9 18191606171972897850
-4403749 210 18125133143969744600
-5081480 168 17344094900016307630
-5171179 24 18412832365235179814
-5309563 4 18048316935955769483
-56638632 33 18055332666186397112
-57527585 103 17458356277139483489
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-680.73
-9.91
-6.38
-1.95
-7.12
-1.67
-1.03
-0.3
-1.26
--0.75
--0.25
--0.41
--1.55
-3.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1500.051
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1651521.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1651521.sdf
deleted file mode 100644
index 840353acf3b176976706c29956ff825309ca84fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1651521.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-53324451
-  -OEChem-10052115143D
-
- 49 50  0     1  0  0  0  0  0999 V2000
-   -2.8466   -3.9802   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0303    2.0597    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7601   -1.8298   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7491    2.4276   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2561   -0.0509    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1078    1.3483    2.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0361   -2.3211    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7239   -1.9198    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1582   -2.7140    0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3772   -1.6601    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5489   -0.9350    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4055   -1.7352   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5793    0.4603    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6333   -1.6912    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9947    3.0399    0.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.6829   -0.3147   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3940    2.4101    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6726    1.0767   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4907    1.3277    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7202   -1.0761   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2671    0.7533   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7396    0.3059   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7308    1.9263   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7521    4.2305   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8387   -1.1383   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8384   -3.1722    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3750   -1.4933    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8873   -1.0171   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3979   -2.7043   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0796   -2.8457    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0086   -1.0926    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7117   -2.6153    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2689   -2.0704   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5524   -1.7465   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6297   -2.7737    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8854    3.4028    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4624    1.5868    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1449    3.1557    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6022   -4.2433   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4011    0.5303   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5624    0.8305   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5119    2.6172   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5409    4.9817   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2063    4.7017   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6760    3.9258   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5803    2.6583   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5144   -0.6332   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3406   -0.4574   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5761   -1.8918   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 19  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 22  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53324451
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-13
-7
-17
-5
-16
-6
-14
-9
-2
-8
-1
-11
-12
-10
-4
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.68
-10 0.14
-11 -0.14
-12 0.06
-13 0.09
-14 -0.15
-15 0.28
-16 0.49
-17 0.14
-18 0.08
-19 0.63
-2 -0.43
-20 0.08
-21 -0.14
-22 -0.15
-23 -0.29
-25 0.28
-3 -0.36
-35 0.15
-39 0.4
-4 -0.53
-40 0.15
-41 0.15
-42 0.15
-46 0.45
-5 -0.57
-6 -0.57
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 1 donor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-6 11 13 14 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-65
-
-> <PUBCHEM_CONFORMER_ID>
-032DAAA300000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.3393
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.523
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17897143901448168367
-10577160 183 17606124975516222766
-10674148 151 17344342255082053097
-10759866 29 17678171594698873699
-11578080 2 17632568379653674354
-116883 192 18411984659050026650
-12035759 4 18261109613314942034
-12054548 360 18337102483922400875
-12156800 1 11623547908836436451
-12553582 1 18337378405770252353
-12788726 201 18335983043635867778
-13642711 20 17762069031104374308
-13941206 138 17823422599719224571
-14114206 34 18192970682802418093
-14114211 80 16244096596336925037
-14251740 79 18338240353792600418
-14251745 187 18192701470020464953
-14251751 93 18265330616572799717
-14251757 17 18411419471192193614
-14251757 5 18410296869667338142
-14289585 56 16736935684196981542
-14363568 33 17687205474332265451
-14931854 50 18263632983863326615
-15210252 30 17968088793475736277
-17357779 13 18202281394643017818
-17492 54 18115585916109620221
-17909252 39 18271531991651522878
-19930381 70 17400356149621428615
-20775438 99 17120246706392254167
-21141583 151 18409442626547033649
-21634736 98 18410005525018960612
-221357 26 18337951298325485879
-22907989 373 17970941966426201316
-23379529 103 18272658952183543430
-23419403 2 17489292106217857754
-23559900 14 18341324553076388424
-23566358 2 18410293657437683668
-2818148 4 17682710628407803291
-3117164 225 9583250384004545476
-5283173 99 18409445878438474952
-6287921 2 17689716785150688923
-9709674 26 18412538838500952988
-9862886 166 18412261714811370990
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-479.27
-8.62
-4.51
-1.37
-7.69
-1.43
-0.16
--4.41
--4.6
--3.7
--0.21
--0.03
--0.01
-0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.839
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1668418.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1668418.sdf
deleted file mode 100644
index e22f5325ffb0b9f98ee9304dddcd423fc697670f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1668418.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-49842666
-  -OEChem-10052115143D
-
- 46 47  0     1  0  0  0  0  0999 V2000
-   -0.2421    1.9090   -0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3075   -2.2258   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1218    2.3215    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7668   -0.8074    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6254    2.1970    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2228    2.9581   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.1097   -3.2427    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4023    2.6514   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1406   -2.7554    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3186   -2.2745   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1377   -0.7721    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5019    0.5893    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7809   -2.3832    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5760    4.2887   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1558    1.4354   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8265   -0.9213   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1923   -1.2035    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5817    1.6562    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1172    0.2635   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7762    1.0032    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1144   -1.7052    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3856   -1.2955   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7153    0.0561   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5839   -1.7429   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5673    2.9898    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7468   -4.1962   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0761   -3.4563    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0393    2.5016   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0998    3.4970   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5920   -1.9162    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0134   -3.5613    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0585   -2.6851   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3851   -2.1603   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2879   -3.1329    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1833    4.2609   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2738    4.5038    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2906    5.1133   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7298    1.5429    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7308   -0.4870    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5197    0.1284   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9098   -2.7733    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6843    0.4319   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3809    2.8847    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5073   -1.1231   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1055   -1.2301   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1887   -2.6163   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 18  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49842666
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-7
-10
-13
-2
-14
-12
-11
-15
-3
-5
-9
-6
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.43
-10 0.06
-11 0.03
-12 0.09
-13 -0.29
-15 -0.29
-16 0.49
-17 -0.18
-18 0.63
-19 -0.14
-2 -0.36
-20 0.08
-21 -0.15
-22 0.08
-23 -0.15
-24 0.28
-3 -0.53
-34 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.45
-5 -0.57
-6 0.28
-8 0.14
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 11 12 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-90
-
-> <PUBCHEM_CONFORMER_ID>
-02F889EA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.9578
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.373
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18115290294106969399
-108634 29 18408600387934759226
-1100329 8 17256240441369434699
-116883 192 18410856564341081698
-12054548 360 18338510941084919695
-12156800 1 11406244867440004275
-12553582 1 18336531820534841421
-12788726 201 18265050241356234466
-13402501 40 18410009962015725943
-13583140 156 14116958998819147418
-138480 1 15744437126497363917
-13941206 138 17824549569141508491
-13989917 61 17111848722458092443
-14114206 34 18192970665659452693
-14114211 80 16388211767232872829
-14251740 79 18265902362783189050
-14251745 187 18265324195786680785
-14251751 93 18265048020672902407
-14251757 17 18409729534752611674
-14251757 5 18337959982569977870
-14289585 56 16592259745138342342
-14363568 33 17614868612846381969
-14790565 3 17619918253416119536
-14931854 50 18120926222969595135
-15081414 286 18265622172101680009
-15210252 30 17895755230577503260
-17357779 13 18193831768016146375
-19591789 44 18337388232745089897
-19930381 70 17328298555641652879
-20775438 99 17191741341971254695
-21141583 151 18410569595963919537
-21634736 98 18410285878961636916
-21756936 100 11891344183656976838
-221357 26 18411696608394470695
-221490 88 18412824673096348396
-22907989 373 17972636292359049420
-23379529 103 18201725028906402822
-23419403 2 17489005120597847610
-23559900 14 18341041957092068936
-2818148 4 17609812994569691123
-2871803 45 18336251367591737381
-5283173 99 18337669724959665894
-58779409 54 18338802200366733610
-6287921 2 17690843784537582099
-9709674 26 18410853282948988460
-9862886 166 18410292480890957726
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.56
-8.44
-4.75
-1.15
-5.01
-2.62
-0.19
--5.68
--3.52
--2.6
-0.1
--0.07
--0.07
-1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-967.672
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1668419.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1668419.sdf
deleted file mode 100644
index 68c97ac80996f05c21fddf6e160ba88eadb6a707..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1668419.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-49842778
-  -OEChem-10052115143D
-
- 48 49  0     1  0  0  0  0  0999 V2000
-    0.5677   -1.7405    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6394    1.4759   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9709   -2.4507   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8402    1.4909   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0899   -1.7809    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1180    2.4930    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1134    1.9860    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7391    1.3634    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1049    3.0696    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6132    0.6638    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9597    2.6378   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3489   -0.6204    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6931   -2.6200    0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7340    1.3533    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7732   -2.3045   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7944    1.4136   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1832   -1.1918   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2263   -1.4426    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5617    0.7849   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2854   -0.4862   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4231   -0.9786   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2379    0.1069   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2097   -4.0598    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4433    0.8370   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5211    3.2639    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6656    2.9731    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6634    1.1394    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5699    1.6206   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0891    0.6572    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3894    1.7836    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7528    3.3271    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5582    3.9792   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6439    3.4444   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3279    2.4433   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0925   -2.4644    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9629    2.3505    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5541   -3.0740   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3323   -2.3044   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9000   -0.9743   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0319   -0.9221    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5889    0.0933   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0292   -4.7702    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4264   -4.2822    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7704   -4.2262   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6537   -2.6682   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8793    0.6558   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9118   -0.0741   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2534    1.5288   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 18  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 36  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49842778
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-15
-20
-22
-11
-12
-7
-8
-16
-3
-17
-18
-6
-2
-19
-9
-14
-5
-4
-10
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.43
-10 -0.14
-11 0.06
-12 0.09
-13 0.28
-14 -0.15
-15 0.14
-16 0.49
-17 0.08
-18 0.63
-19 0.08
-2 -0.36
-20 -0.15
-21 -0.29
-22 -0.14
-24 0.28
-3 -0.53
-36 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-45 0.45
-5 -0.57
-8 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 10 12 14 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-65
-
-> <PUBCHEM_CONFORMER_ID>
-02F88A5A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.6819
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.373
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18410573955151133432
-10756046 5 18341604949889564503
-10764073 3 17759574058779102499
-107951 10 17604147154720737224
-11273773 38 17038935145722399285
-11370993 70 18265052612304639380
-11578080 2 17026318464504130129
-12035759 4 18272934873666981873
-12156800 1 16522119695163265808
-12661589 4 15767209610479526045
-12769317 202 18334848403169780492
-12788726 201 17274274829031155369
-14251757 17 17971181539354183277
-14468879 13 17750243658502746437
-14790565 3 17913221871150645969
-14931854 50 18343306976329912276
-15064986 96 12830579949300460944
-15322687 12 18409721872599410613
-17492 54 18412265008391910605
-192875 21 18337674088509282354
-19765921 60 18186802473973246651
-20715895 44 18335411327358977916
-22749437 52 18265345078318665444
-22907989 373 17539712595057491660
-23227448 37 18335704970320897119
-23419403 2 17826550758119231729
-23559900 14 17986670574751694664
-238 59 18410299150442099978
-2748010 2 16398306413288336170
-3117164 225 9222964715843620895
-474 4 18334860493798487698
-6669772 16 17771607221107334985
-7471813 234 18052810360784601342
-9981440 41 18264207088131898866
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-464.56
-8.07
-4.12
-1.64
-4.01
-1.84
-0.45
--3.63
--5.63
--3.52
-0.32
-0.85
--0.39
--0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-961.88
-
-> <PUBCHEM_SHAPE_VOLUME>
-264
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682341.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682341.sdf
deleted file mode 100644
index 37bbd584aa34c662d494011bebb12355cb3bb6a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682341.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-25165085
-  -OEChem-10052115143D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    0.4535   -0.8186   -0.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7147    0.3887    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1510   -1.9490    0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4148   -1.8848   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8779    1.5958    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7888   -0.5776   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8853   -0.3241   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7313    0.8433   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5860   -0.6979   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4486   -0.1188    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3744    0.6175   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4038   -0.0011   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5325   -1.5268    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9059    0.1849   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8841   -1.3165    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6692    1.8690   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6245   -0.7204    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1204    1.5554   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5577   -0.2551    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0536    2.0207    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7721    1.1154    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3185   -1.1889   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7470    0.4348   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8406    1.3842   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1583    0.9634   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0934   -2.4601    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4636   -2.0523    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5202    2.8045   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5129   -0.0382    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4672   -1.7905    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5655    2.2712   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1173   -0.9599    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2202    3.0878    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4986    1.4777    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165085
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-45
-31
-9
-21
-17
-8
-27
-34
-2
-12
-42
-10
-30
-40
-5
-43
-32
-18
-15
-19
-6
-44
-37
-11
-26
-20
-24
-22
-28
-41
-25
-7
-39
-4
-23
-16
-33
-14
-29
-36
-13
-38
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 0.59
-10 -0.15
-11 -0.15
-12 -0.3
-13 -0.15
-14 -0.14
-15 -0.15
-16 0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.42
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.23
-5 -0.71
-6 -0.02
-7 0.32
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 5 acceptor
-5 1 3 4 9 12 rings
-5 2 5 8 10 16 rings
-6 14 17 18 19 20 21 rings
-6 6 8 10 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FFD1D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.1783
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.539
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18333457530310454369
-10354089 29 18333170574601864036
-105312 117 16415477160252132053
-10670039 82 16845304790959284528
-10803635 8 8790886264248194081
-10912923 1 18341036484760544879
-11370993 144 17968659294551148507
-11796584 16 16415480467872900374
-12107183 9 17904192633917114011
-12236239 1 18272649052225370578
-12596602 18 18114183016993479049
-12670543 26 12535353384950311555
-12788726 201 17703795773419257128
-12892183 10 17749671788318638551
-13167372 99 18342175540558176272
-13398642 44 17026295597803341492
-13583140 156 16081632431709558391
-13782708 43 15141227773336022594
-13785724 45 17835519315548942082
-14251764 75 17899427664498817324
-14341114 176 18187369796503717385
-14341114 328 18341614798312630707
-14848160 23 11963394072000634877
-14848178 5 11818991885583449321
-14849402 71 17969791963427495396
-15081414 286 18260825995497937972
-15183329 4 11527954426550285513
-15188451 53 14201398309250359209
-15238133 3 17988915661641220154
-15475509 35 15792281585001214002
-1601671 61 17703789219367552368
-16760501 71 18188214320002345724
-17844677 252 18336549300492534631
-17857418 61 8718833089151325820
-18222031 100 11963391838533498206
-18785283 64 16733841920131938156
-193927 3 12901556697938446801
-20028762 73 13695876942906130369
-20281389 69 17917708002501827929
-20739085 24 18041849402297006420
-21637258 2 12757154610442431811
-21756936 100 18272647978404581431
-22061861 79 11600005444407915945
-221357 26 12319740237244275027
-22224240 67 18187086161707336683
-22393880 68 12463278186131802565
-2303208 19 16588300536836801186
-23198884 109 14908184140613876409
-25122255 55 11963663387740717472
-2838139 119 17275097297940588321
-29717793 49 9079122176169567154
-3004659 81 10735877253084499492
-312425 54 16878229658669776625
-314194 84 8790880821801924156
-38570 142 17533808093742934620
-465052 167 11386373625165554872
-5104073 3 17604701166852717345
-5283173 99 11887684948360516291
-542803 24 18202843270664470822
-5718773 13 13768508525944462681
-59682541 52 14261077493856206653
-602551 16 14851612084946363456
-633830 44 18342734070647683831
-7495541 125 13118002210539006014
-76465 3 8070027770053643799
-8272917 22 18342738486443821494
-960060 61 11671777178470885274
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.27
-15.38
-1.91
-1.14
-0.88
-0.21
-0.03
-7.52
--5.2
--0.33
--0.14
-1.03
--0.05
--1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-912.021
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682345.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682345.sdf
deleted file mode 100644
index 398debe1e2d2d0c591dd02c1291a68271055d45d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682345.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-25165861
-  -OEChem-10052115143D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-   -1.6392   -0.9776   -0.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7201    0.5167    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2396   -1.9517    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5081   -1.9502    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7179    1.8319    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8092   -0.6518   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9122   -0.7232   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4148   -0.9657   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6111    0.9497   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4865   -0.0728    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2442    0.6633   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4616   -0.3308   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8639    0.0527   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7100   -1.6596    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0738   -1.3902    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4332    2.0917   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5483   -0.5937    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0589    1.4166   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4278    0.1236    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9384    2.1338    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6227    1.4873    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3513   -1.6904   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7269   -0.1904   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5597    1.4651   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3642    0.4812   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3694   -2.6815    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7752   -2.1716    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1475    3.1025   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6033    0.0776    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4104   -1.6567    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5304    1.9329   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9616   -0.3800    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0899    3.1959   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3075    2.0458    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  8  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165861
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-11
-50
-46
-49
-40
-28
-4
-33
-51
-23
-37
-38
-19
-17
-42
-3
-21
-36
-26
-10
-29
-12
-47
-34
-43
-16
-14
-48
-41
-24
-7
-20
-18
-25
-5
-15
-13
-9
-45
-44
-27
-35
-30
-2
-31
-8
-22
-6
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 0.31
-10 -0.15
-11 -0.15
-12 -0.3
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.23
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.42
-5 -0.71
-6 0.05
-7 0.4
-8 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 5 acceptor
-5 1 3 4 8 12 rings
-5 2 5 9 10 16 rings
-6 13 17 18 19 20 21 rings
-6 6 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0180002500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.7721
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.539
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894914044179189121
-105312 117 16559030502144199469
-10912923 1 18341600534209847663
-11046707 91 11097855185937075831
-11089746 13 17632286904803706200
-11370993 144 18114182965570012907
-11796584 16 11241963768210786081
-12107183 9 18122618349542142059
-12236239 1 18202844361755105330
-12403259 415 18040714714850211343
-12555020 224 10735877274844504141
-12596602 18 18040999527348931073
-12670543 26 12751246886836810995
-12788726 201 17561090159223849304
-12839892 36 13045935802700886985
-12892183 10 17822011965492959111
-13167372 99 18342175540552843056
-13398642 44 17171537780897231356
-13675066 3 17822291258299346591
-13785724 45 17835801894348091530
-14251764 75 17826808228566871460
-14341114 176 18260272910720105753
-14848178 5 10737283558626905393
-15081414 286 18333448738428172700
-15163728 17 17489319555185047565
-15183329 4 16702311126455654756
-15188451 53 15792022220574073867
-15475509 35 16009583561151175058
-1601671 61 17847059982587103296
-16760501 71 18262242225939546733
-17349148 13 11602825657505122593
-17844677 252 18338520733510264287
-17857418 61 8790890683173416508
-17870717 6 12679458682349552469
-17959699 21 18342736351507068856
-18222031 100 11674879987431501442
-18785283 64 16951422085666488276
-193927 3 11169912745325192977
-20281389 69 18272930531138534505
-21033648 29 17823115926427565341
-21315759 148 17822583737108818563
-21421861 104 17968642827889226722
-21637258 2 12468641664028777115
-21756936 100 18341890826965127687
-22061861 79 11167940251503392737
-22224240 67 18113059338086011515
-22393880 68 11959724933280099509
-23402655 69 18201996646980160694
-23559900 14 17417533506149665638
-2838139 119 17703784804078102697
-2916195 48 18411416232680935161
-312425 54 17023190379777209993
-465052 167 11169919368122507208
-5104073 3 18115015420526472882
-5283173 99 11887682740794772963
-542803 24 18202562890820109006
-543358 83 18412541007870822538
-5718773 13 12613336308103352329
-57724786 102 17770790018307029249
-59682541 52 14548183065354659637
-602551 16 15430045369573214818
-633830 44 18340762654852138167
-636775 72 18054784251104620496
-76465 3 8358260345233911767
-8272917 22 18272089371064406454
-90127 26 18337117782495961675
-960060 61 12391510901633378210
-9996256 80 18342174501197384407
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.27
-14.99
-2.15
-1.02
-1.11
-0.41
-0.05
-8.54
--3.68
--0.59
--0.13
-1.23
--0.05
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-912.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682346.sdf
deleted file mode 100644
index 0d8c0aa765b7be8d93116bbbaab941d14d34bbdf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682346.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-25164469
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -1.8620   -1.0087   -0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5503    0.0954    0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5167   -2.1024    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7811   -2.0258    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6102    1.4199    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8919    3.0015   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5922   -0.8747   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4660    0.6430    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2914   -0.4331    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1862   -1.1180   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0883    0.4268   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1179   -0.6695   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4437   -1.9372    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6549   -0.4073   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8174   -1.7380    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3403    1.7495   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0394    0.1096   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7592   -0.5498    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1711    1.4892   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6107    0.1704    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0225    2.2093    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7423    1.5498    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4390    1.2668   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5985   -1.6027   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9025   -0.1048   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0556   -2.9483    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5162    0.4298   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4806   -2.5620    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4109   -0.3934    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6708   -1.6248    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6146    2.0155   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1721   -0.3431    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1248    3.2835    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9158    3.2131   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5204    3.7977   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4053    2.1105    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3 10  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164469
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-45
-33
-53
-58
-47
-37
-30
-20
-17
-11
-13
-9
-34
-49
-18
-28
-19
-22
-57
-40
-56
-32
-27
-35
-8
-29
-55
-42
-48
-38
-50
-10
-39
-54
-3
-7
-6
-24
-12
-16
-31
-21
-26
-41
-2
-51
-44
-36
-52
-23
-14
-46
-5
-4
-15
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.31
-10 0.17
-11 -0.15
-12 0.4
-13 -0.15
-14 -0.3
-15 -0.15
-16 0.37
-17 -0.14
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.23
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-4 -0.42
-5 -0.71
-6 -0.88
-7 0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 donor
-1 6 donor
-3 5 6 16 cation
-5 1 3 4 10 14 rings
-5 2 5 8 9 16 rings
-6 17 18 19 20 21 22 rings
-6 7 8 9 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017FFAB500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.1211
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18041001739325620729
-105312 117 16343982516220333981
-10595046 47 18270390710981802327
-11089746 13 17632285800902068144
-11370993 144 18115308869782424267
-11405975 8 18261104210383539042
-12107183 9 18123462783115014547
-12236239 1 18131911563764768362
-12596602 18 18113901537848245777
-12616971 3 18341605993028676958
-12788726 201 17489315135358264985
-12839892 36 13190333561149351641
-13167372 99 18342457015434523728
-13398642 44 17461455898681050516
-13785724 45 17836084468746785082
-14251764 75 18118974830518064892
-14341114 176 18261118430951222793
-14790565 3 18411702088466492741
-14848178 5 10737283567332858573
-15081414 286 18334574629676404972
-15163728 17 17346330267121503357
-15183329 4 10663826243975046531
-15188451 53 15864362384863486155
-15348495 7 18113623374017162923
-1601671 61 17704069586173985992
-16760501 71 18335988652873965225
-17349148 13 11819281014239061689
-1768 23 17630912455166175937
-17844677 252 18338802212897999783
-17857418 61 8862948272805581388
-17959699 21 18342455967320065648
-18785283 64 17024042620904320644
-20645477 56 18040426715802672014
-21033648 29 17313368020648432853
-21120745 212 17698435865378472887
-21421861 104 17969206868716965890
-21756936 100 18343016718413969495
-22061861 79 11239997841388713201
-22224240 67 18113903754500107371
-22393880 68 11887666239788527085
-22956985 138 13336114431963663240
-23559900 14 17346321440774559822
-2838139 119 17632290160125399937
-312425 54 17168151083773391361
-3680242 22 18261662706571607360
-465052 167 11241974763200398704
-5104073 3 18115016519953776058
-5283173 99 11743849027774787979
-542803 24 18131068242403809287
-543358 83 18412541003512571214
-57724786 102 17771352968281582027
-602551 16 15502665909274968971
-633830 44 18341326700175220255
-7495541 125 12829492558302048294
-76465 3 8286201651789896559
-8272917 22 18271807891745288206
-90127 26 18337963302790499139
-960060 61 12103843475329651210
-9996256 80 18342737446934985703
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-15.03
-2.47
-1
-4.24
-0.87
-0.05
-8.4
--3.8
--1.27
--0.08
-1.26
--0.04
--0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-947.037
-
-> <PUBCHEM_SHAPE_VOLUME>
-225
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682357.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682357.sdf
deleted file mode 100644
index 78fd84852e56efb30a6f169a0a4825caf9082a20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682357.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-25164675
-  -OEChem-10052115143D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    0.1430    1.7371    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6546   -1.0812    0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1896    2.0725   -0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2155   -0.0856    0.8981 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7519    0.0529   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1123    1.0759   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3981    0.5365   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0050    0.3344    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6971    1.0556   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3293   -0.8905   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6931    0.8231    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7410    0.0595   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0259    0.1998   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1044   -1.1739   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4062   -1.6738   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2090    0.7737    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0812   -1.1754   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8065    0.7724    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9170   -1.9778    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6422   -0.0301    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6973   -1.4053    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2015    0.7523   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4976    2.1047   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4470    1.7803    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8700   -0.8650   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3768   -1.7756   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6822   -2.6264   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3929    1.6854    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2352   -1.8689   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4814   -1.6340   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7711    1.8420    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9607   -3.0484    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2495    0.4155    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3481   -2.0301    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 16  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164675
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-10
-35
-26
-20
-18
-40
-38
-36
-27
-30
-29
-34
-9
-15
-39
-28
-13
-17
-11
-33
-3
-41
-7
-32
-31
-37
-22
-16
-23
-8
-6
-21
-19
-5
-24
-25
-2
-4
-12
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.02
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.41
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.71
-5 0.05
-6 0.32
-7 0.09
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-5 1 3 7 9 12 rings
-5 2 4 8 10 16 rings
-6 13 17 18 19 20 21 rings
-6 5 8 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017FFB8300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.0741
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 14835021456624537379
-10670039 82 10519715474925322211
-11089746 13 9583517594919722036
-11370993 144 17845382059424132479
-11552529 35 17345743235334595383
-11796584 16 17749383754979620907
-12236239 1 15574713578023166526
-12555020 224 12468639404454506112
-12596602 18 16917353653629554803
-12670543 26 8358265851598100608
-12670546 177 12540697037568626041
-13288520 33 17530964687980083525
-13668630 136 14996285803385727866
-13740256 8 18333733545898337493
-1420 363 18408323272328534182
-14211702 104 17676484987249629066
-14251751 18 18040716974055678327
-14251757 5 14057583326546291105
-14251764 18 17632858642434067423
-14341114 176 17988648471240555744
-146900 427 17917425475759432792
-14849402 71 17773026673898192536
-15183329 4 8574440824103020292
-15348495 7 18201717396574840179
-15716309 27 18187364337278420443
-15788980 27 17095521794779980717
-1601671 61 13326855534871777138
-16110190 28 18342742957182646335
-16994733 274 13469819573778117794
-17349148 13 16370730305076024008
-17780758 139 18343023294409560257
-17844677 252 18187366519133025717
-1813 80 17894357682979751181
-18222031 100 16732982024940244708
-18785283 64 18266738176441477824
-18927931 339 17894631444427306279
-190975 80 18336829813544381131
-193927 3 17822021921248126879
-200 152 14707207695168509948
-20281389 69 13326855526086864875
-20645477 70 12685091441537324072
-21054139 6 16588021316585818762
-21150785 3 15719401629222370630
-21267235 1 18272371933041817462
-21315763 191 16371019503247815489
-21403212 168 18337119965504913017
-21521239 73 12757150212074434017
-21623969 137 18272370867019788798
-21637258 2 17167863106136949043
-22122407 14 16056606490668448443
-22289505 5 8502376637807381106
-23402539 116 15140957318643954389
-23522609 53 17898039921224965244
-23590187 135 18040716974071528407
-26918003 58 18413105044171557429
-270888 7 12390976492460897363
-2767999 5 12535348982703850419
-2838139 119 10735882746569464123
-29717793 49 14490470855326848218
-312425 54 18341624689707132147
-314173 85 18409169905104140573
-32948 21 10015865396914895580
-351380 3 17530966899656165059
-4015057 19 13407090188148030004
-4325135 7 17968099763259787340
-465052 167 18334571318604635954
-5104073 3 18128531570895442138
-542803 24 15841547479320498236
-5924683 9 17703505610546723583
-6328613 192 11887661919046581690
-633830 44 12175320501822306452
-7471813 234 15719396126862752814
-7495541 125 18259982695569668732
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-15.62
-1.76
-1.18
-1.31
-0.17
--0.1
-5.18
--6.73
--0.89
-0.11
--0.66
-0.01
-1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-923.349
-
-> <PUBCHEM_SHAPE_VOLUME>
-219
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682358.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682358.sdf
deleted file mode 100644
index 74ce3489cafeecc51596168dd9f1f4a7422fb0e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682358.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-25165278
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -0.3339   -2.2144   -0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5039    0.0751   -0.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6807    1.3160   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6783   -2.2786    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1506    2.8141    0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5653   -0.7961    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5245    0.6082    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2315   -0.4080   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1688   -1.0112    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1647    0.4187    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2983   -0.8203    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9431   -1.1039    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2987   -1.8000   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8154   -0.2660    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6534   -1.6266   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4746    1.6369    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1303    0.0825    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9364    1.4637    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0852   -0.4718   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6975    2.2904   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8461    0.3551   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6523    1.7362   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6070    1.2085    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2343   -0.3498    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8467   -1.7564    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8460   -2.7484   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7386    0.7308    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2251   -2.4048   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2977   -0.3914   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1987    1.9091    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2446   -1.5463   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2197    3.0215    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8335    3.5543    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5471    3.3658   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5893   -0.0764   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2449    2.3799   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 12  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165278
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-43
-32
-5
-16
-34
-9
-29
-26
-25
-42
-11
-15
-39
-27
-41
-12
-18
-10
-31
-44
-28
-3
-38
-8
-37
-24
-30
-17
-23
-7
-35
-13
-40
-20
-2
-33
-45
-14
-19
-36
-22
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.02
-10 -0.15
-11 0.32
-12 0.11
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.37
-17 -0.14
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.71
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-4 -0.41
-5 -0.88
-6 0.05
-8 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 4 acceptor
-1 5 donor
-3 3 5 16 cation
-5 1 4 9 12 14 rings
-5 2 3 7 8 16 rings
-6 17 18 19 20 21 22 rings
-6 6 7 8 10 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-017FFDDE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.4375
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18410014376835924403
-10498660 4 18334574595248035865
-10763959 59 18335708247618431212
-11089746 13 18408318865660686858
-11128504 68 15841549699491575409
-11595378 159 16515677810690881308
-12403259 415 18335995190019742931
-12422481 6 12396290452777895209
-12596602 18 14779562196011523772
-12633257 1 15285365032869036047
-12670546 177 17918272043799052471
-12769317 202 18272367590191746944
-12969540 114 18335128783383686711
-13103583 49 11602826753270325189
-13402501 40 18408037416322326997
-13551218 46 9079106774812898145
-13941219 33 8718835305850251221
-14251757 5 16987704865898384663
-14251764 38 18334300881066713461
-14528608 73 18342173354155805573
-14739800 52 17968361386613020865
-14848178 96 18411700980322784640
-14950920 106 13046240363754476629
-15003188 100 18341047501356888365
-15183329 4 18341333297007011914
-15238133 3 16370733616727885782
-15348495 7 8214133058678165167
-15537594 2 13542471951644240141
-16989378 47 15983723047597104214
-17349148 13 14764350435476866479
-17780758 139 7925913686533365543
-17959699 21 18411138047664932530
-193927 3 12607395620591286447
-200 152 16702307832015505971
-20281389 69 18113057142450238184
-20621476 21 11312054383102040685
-20645477 56 18337117847020646307
-20645477 70 17846230920913602374
-21033648 144 18130229375171830016
-21033648 29 18336262422420826081
-21054139 6 13758076281830423940
-21150785 3 14692569953398737672
-212916 134 17167863071392271275
-21388113 180 18338233894146476248
-21859007 373 18336252467409508320
-221357 26 18202559558469118209
-22289505 5 18413393120803061388
-22950370 63 9943516436532896395
-23402655 69 18202284675713084895
-23522609 53 10447087367222680578
-23559900 14 18200883885632042618
-2767999 5 17967530160285986197
-2838139 119 18335977593354134205
-2916195 48 18333731338274474475
-312425 54 8286197280077692213
-335352 9 18342181068840462934
-341906 21 17676209074059750545
-34797466 226 18131355194075505559
-351380 3 12607401092232052205
-4371632 12 16197316610980359672
-441001 317 18260550013662643873
-465052 167 8358260354477811832
-5104073 3 17822296726119619755
-5283173 99 18411135844462760761
-56633871 153 9510872918130538309
-5924683 9 12324827725413263465
-59682541 35 17968111785854833697
-6328613 192 18041009474820541444
-7237137 82 17489017297073056047
-9981440 41 17822295665563514411
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.96
-15.08
-2.44
-1.07
-3.24
-0.63
-0.02
-8.65
-4.34
--0.59
--0.07
-0.78
--0.01
-1.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-958.293
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682359.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682359.sdf
deleted file mode 100644
index 7550f6ac2da58cf9c371c1918d4653488d6d6b2f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682359.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-25164677
-  -OEChem-10052115143D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -1.1689   -1.3806   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6600    0.6814    0.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5504   -1.4872   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1503   -0.5617    0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4250    0.0364   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6016    0.1975   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9848   -0.2309   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8134   -0.0726   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1292    0.2578    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8694   -0.5837    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2973    0.7374    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9331    0.7015   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4966   -0.8681    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0584    1.5150   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4219    1.8141   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6088    0.5721    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0581   -1.3285    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5714    0.9244   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9124   -0.7933   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0151   -0.6365    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6438    1.0816    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9922    1.7764   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1696   -1.9020    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3671    2.3460   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7789    2.8367   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7555    1.4842    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1321   -0.2478    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0698    0.7207    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1719   -2.3992    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3134    1.4546    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 17  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 16  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164677
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-18
-25
-12
-23
-4
-13
-26
-10
-16
-17
-3
-7
-21
-5
-20
-15
-2
-11
-14
-9
-24
-8
-19
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.02
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-17 0.14
-2 0.3
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-29 0.15
-3 -0.41
-30 0.27
-4 -0.71
-5 0.18
-6 0.05
-7 0.11
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 16 hydrophobe
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-5 1 3 7 8 12 rings
-5 2 4 10 11 17 rings
-6 6 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017FFB8500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-20.2524
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.611
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18410296908427045049
-10366900 7 8646767807042706855
-10688039 33 18040436560094977125
-11089746 13 17346593076154774449
-11287383 113 16081376271101194076
-11405975 8 18339078297680133187
-11458722 120 18343021073473689465
-11471102 20 18409160030847511972
-12236239 1 17988923379481179159
-12251169 10 18411136939505373949
-13167372 99 18272375218333557761
-13533116 47 17131554929642625766
-13675066 3 17967813868730008749
-13760787 5 18408880767699954653
-1420 363 17095245808987719569
-14251718 22 11169916091384115921
-14251764 18 18412823620333267749
-14341114 176 18334298660351745601
-15048467 5 17846777425362926536
-15196674 1 18338232777290773374
-17834076 25 17203609276779709971
-17844677 252 16588027900876340981
-18186145 218 17749377208890318574
-18522853 276 18342737416374173472
-19141452 34 18412260662038221719
-19433438 28 17748824107845773717
-19489759 90 15554448488075933211
-200 152 18131625712258366959
-20279233 1 13182742575789080317
-20645477 70 18410007715605561326
-21033648 29 17968358109985750317
-21267235 1 18336550417790835794
-212847 35 18202003243807542169
-23402539 116 17703783722236636165
-23402655 69 18342173418664717628
-23559900 14 18271237326819690440
-26918003 58 18260833704779247393
-335352 9 18411136935226465070
-3545911 37 18411419513893452958
-42 15 18333170574459335335
-4214541 1 18411417336920124855
-4325135 7 8358258137984445929
-4340502 62 16371001928241816024
-4990 188 12252177434055844024
-5104073 3 18337667641198908203
-542803 24 17704353273164310101
-7495541 125 14129349510830803940
-77779 3 18336545009751569151
-8272917 22 18202006495029298094
-9981440 41 17329702635747629857
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-329.04
-12.5
-1.44
-0.73
-11.52
-0.14
--0.03
-0.32
--2.93
--1
-0.05
-0.49
-0.02
--0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-721.404
-
-> <PUBCHEM_SHAPE_VOLUME>
-181.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682360.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682360.sdf
deleted file mode 100644
index 9e6403774e1cee209c686f69997f55984d47a267..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682360.sdf
+++ /dev/null
@@ -1,378 +0,0 @@
-25165081
-  -OEChem-10052115143D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -0.2443   -1.7735    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8526   -0.0298   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0904   -2.1339    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6799    1.1665    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3020    0.1650    0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1304    0.1819   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0600   -0.2536    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8791    1.3848   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7738    0.9348    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0941    1.2363    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1278   -1.1533   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6593   -1.1101   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7419   -0.0850   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4395   -0.5515   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7790   -0.0437   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7752   -0.8106    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0806   -0.2947    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3447    0.9528   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0718    1.2064   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3665    1.7334   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3258   -0.7221    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9497    0.3764   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7629   -0.7133   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6442   -1.1672    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0998   -0.3805    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3096    2.3017   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8467    1.4943   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9575    0.7252    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1264    1.8200    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8034    0.4213    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5369    2.1510    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5692   -2.1171   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1892   -1.1029   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9240    0.8511   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5774   -1.7855    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3020    1.8064   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5961    2.7040   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5609   -1.6444    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2272    1.9745   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165081
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-92
-55
-98
-82
-78
-68
-50
-66
-90
-13
-87
-63
-37
-29
-4
-97
-28
-93
-44
-73
-67
-46
-91
-83
-10
-15
-53
-81
-48
-84
-80
-9
-94
-65
-61
-32
-62
-30
-26
-60
-40
-56
-34
-5
-33
-85
-38
-59
-77
-36
-39
-27
-69
-17
-64
-11
-31
-12
-35
-24
-71
-16
-88
-20
-95
-21
-2
-41
-58
-57
-79
-45
-74
-76
-42
-89
-43
-51
-96
-75
-52
-49
-54
-23
-14
-18
-86
-6
-70
-25
-47
-22
-3
-19
-8
-7
-72
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.02
-11 0.45
-12 0.11
-13 -0.15
-14 0.09
-15 0.05
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.81
-20 -0.15
-21 0.14
-3 -0.41
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 0.3
-5 -0.71
-6 0.27
-7 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 cation
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-5 1 3 12 13 14 rings
-5 4 5 17 18 21 rings
-6 15 16 17 18 19 20 rings
-6 2 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017FFD1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-25.6519
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187366566746508488
-10319926 262 17969490516688489730
-10613725 11 13398633853040775556
-10638233 991 16200433572047554553
-106641 1 17458628960181040760
-10670039 82 18271821077558734660
-10692045 39 18266724824068468474
-11128504 68 15339115749714364136
-11595378 159 17603854581902292332
-11646440 116 18201725071861376296
-11724838 91 18188208805458931870
-11796584 16 10159693599539871500
-11858739 19 11241969282758805494
-12236239 1 15936410039729912025
-12403259 118 17603302626706446765
-12403259 415 18337953394279458942
-12555020 224 8934994855048821105
-12596602 18 16950278512143366656
-12616971 3 17417519225367029862
-12670543 26 11383839259390018923
-12730499 353 18060145332029730590
-12838862 33 18114173147949857931
-12969540 114 17703782622339750300
-13288520 33 9871747988594220159
-13402501 40 18413386549150073528
-13533116 47 18339361856085825546
-13685833 64 11314030166594151557
-13914758 101 14056991707986465383
-13955234 65 18059013861492698502
-14211702 104 14562829758563913913
-14251752 14 12463580555644054600
-14341114 328 17385442133389004480
-14366163 111 15339113555170919666
-14528608 73 16558745728479493948
-14848160 23 12324240572464170568
-15183329 4 11240005554917757627
-15575132 122 16415203334707413401
-16079462 125 18337665331023694493
-16760501 71 18264772228276255348
-17834072 8 10303813176728963933
-17857418 61 14923944561070092969
-17980427 23 18188490301610091646
-1813 80 13912604905804770438
-18222031 100 11025797574861794218
-18785283 64 18266178520443136001
-19377110 9 17967526895747058762
-193927 3 11170193112479714676
-20397935 70 15213018233150447098
-20645477 56 18272367576884806287
-21033648 29 18271235058565515064
-21130935 74 18336834091907340843
-21150785 3 16415190187996882909
-21307412 95 8862664645929612065
-22079108 93 18342174483526716438
-221357 26 16702028561058612376
-22224240 67 18410576202051285043
-23198884 109 15554451803405583245
-23402539 116 17458346351586243159
-23559900 14 17971756562365812039
-249999 5 18337107852954216394
-25147074 1 17314803007940438246
-2838139 119 17632002105596375888
-2916195 48 18342736321072928569
-29717793 49 13254804547074026216
-314173 85 10665225934677148582
-32948 21 11887954345698883338
-345986 75 14924484391827067788
-34797466 226 16988850479261646189
-3545911 37 18343025484489498702
-4058900 60 14476419088550434565
-4325135 7 18059571429882934551
-44062 13 9943509826525889565
-465052 167 11602822385177867368
-5104073 3 18116155463628485977
-5207 123 8286203863851028298
-542803 24 16056881312550503223
-543368 44 16343693370136600745
-59682541 35 18337399339736207315
-59682541 52 15841286900030193692
-67856867 119 17386863857610835133
-7808743 9 18264768943147967652
-8988823 20 13840271407525771198
-960060 61 12823294615777841684
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-406.38
-16.17
-1.64
-1.19
-2.01
-0.13
--0.25
--6.74
--4.22
-0.17
-0.11
-1.23
--0.19
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-890.546
-
-> <PUBCHEM_SHAPE_VOLUME>
-223.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682540.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682540.sdf
deleted file mode 100644
index 6dfe290b6e0ce8064e5b529fa7bb0cd6e2135202..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682540.sdf
+++ /dev/null
@@ -1,239 +0,0 @@
-25167280
-  -OEChem-10052115143D
-
- 27 30  0     0  0  0  0  0  0999 V2000
-   -2.6894   -0.7013    0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5477    1.1438   -0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8407    0.4019    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2285   -0.8501   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9745    1.2105   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7449    0.2778    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6849    0.1363    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9472   -0.6765   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4834    0.5729    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5518   -0.8360   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3660   -1.0147    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3098    1.5213    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7603    0.6284   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6971    1.6959    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0739   -1.5031   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8127   -1.4910    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0253   -0.9703    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0165    0.4541   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1355   -1.8101   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0496   -1.9996    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6804    2.3844    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1379    2.6606    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0997   -2.5552   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6665   -2.5171    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5573    1.0987    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9544   -1.5084    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0145    0.8869   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167280
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.33
-10 -0.15
-11 -0.3
-12 -0.15
-13 0.31
-14 -0.15
-15 0.14
-16 -0.18
-17 -0.14
-18 0.38
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.27
-26 0.15
-27 0.06
-3 0.3
-4 -0.71
-5 -0.58
-6 0.05
-7 0.17
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-4 1 2 5 13 cation
-5 1 2 7 11 13 rings
-5 3 4 8 9 15 rings
-6 1 5 13 16 17 18 rings
-6 6 8 9 10 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-018005B000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.0569
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11128504 68 16370733642492473206
-11471102 20 18342455946050950760
-12032990 46 18410857667741514377
-12107183 9 17691408507795305371
-12236239 1 16343703235502288981
-12403259 415 18334569149050370941
-12507560 40 18340764931110665625
-13167823 11 18341610447189363711
-13288520 33 18410295800420486615
-13533116 47 13398363334483608812
-13675066 3 18272082829169331176
-14252887 29 17632584821010152062
-14341114 176 18412269449382839217
-14386348 63 18411140233719058974
-14866123 147 17335067758827633610
-15196674 1 18410293626871525184
-15242439 84 18335417959109969789
-15536298 74 18412261769902179705
-15788980 27 18060697295034269741
-15961568 22 17313948661852559692
-17804303 29 18408888442732613757
-17834072 33 18342176704056255612
-17844677 252 18410863165474103313
-18186145 218 17967805063878214277
-19141452 34 18343022237663346143
-200 152 17918272052262145963
-20374829 77 18334010579651952314
-20645477 70 18271808999667197070
-21065198 57 18411418444747400097
-21065201 7 18040426707397048361
-21267235 1 18411427214791121555
-221357 26 18412257329375727925
-221490 88 18264776630263688858
-2215653 11 18412539890846886703
-23175994 123 17847064380591494753
-23402539 116 18411694387953816375
-23402655 69 18341892991370039124
-23557571 272 18113899325497255853
-23559900 14 18410288133666622888
-239999 70 18413674600243713438
-26918003 58 18272932725951043347
-2871803 45 18260825994827836010
-3004659 81 18114747036884639538
-3268164 11 16950271902288477055
-351380 180 18411698794236963807
-3545911 37 18411138038927317761
-42 15 18410576192769916061
-4214541 1 18410293592939308073
-465052 167 18202289095730486998
-474 4 15503517021986288716
-4921388 177 16371019541380535627
-4990 188 18335702728136802826
-5104073 3 18411699897964386569
-5281201 14 18334296486977104852
-542803 24 14345793838146729495
-633830 44 17749384914177575171
-69090 78 18341890827028535111
-7495541 125 18408887364706410904
-77779 3 18410293631377612497
-9709674 26 18263364866118965251
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-345.53
-11.44
-1.6
-0.66
-1.71
-0.1
--0.01
--2.2
-0.58
--0.29
--0.06
-0.06
-0
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-791.575
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682545.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682545.sdf
deleted file mode 100644
index ccb76e3342f09df5ec80357f20f0b753c34f4717..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682545.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-25167075
-  -OEChem-10052115143D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-   -1.1169   -3.1717   -0.1667 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2159    1.6448   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7849   -0.6095   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0342   -1.3348   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0871    0.8103    0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6640   -0.3974   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0058   -0.1298    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9491    1.1407   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8454   -0.9209    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4659   -1.1907   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6348    0.8818   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7818    1.6813   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3473   -0.2681    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6947   -1.5584   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4879   -2.5687   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8519   -0.1483    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2412   -0.2610    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2531    1.1114    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0316    0.8857    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0436    2.2581    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4329    2.1452    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8937   -1.9048    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7173    1.2857   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7617    2.6745   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8153   -1.1116    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5516    2.5512   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3238   -3.2504   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6189   -2.1691   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7211   -1.2361    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1804    1.2551    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1133    0.7980    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5781    3.2394    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0483    3.0381    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 22  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167075
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-30
-13
-20
-36
-21
-18
-10
-35
-9
-17
-32
-54
-7
-24
-3
-14
-42
-4
-31
-11
-8
-44
-46
-43
-26
-47
-12
-6
-41
-28
-37
-5
-25
-38
-33
-45
-34
-27
-16
-19
-40
-39
-15
-52
-53
-29
-1
-22
-49
-48
-50
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.08
-10 0.17
-11 -0.15
-12 -0.15
-13 0.14
-14 0.46
-15 -0.11
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.27
-27 0.15
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.58
-5 -0.71
-6 0.05
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 4 donor
-1 5 acceptor
-3 3 4 14 cation
-5 1 3 10 14 15 rings
-5 2 5 7 8 13 rings
-6 16 17 18 19 20 21 rings
-6 6 7 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-018004E300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.188
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187652418247297889
-10411042 1 17691404535584740991
-10906281 52 17750239274511911332
-11089746 13 18272080630510046340
-11646440 116 17989215858217272729
-12107183 9 18335692794437078122
-12236239 1 18260545645280055242
-12390115 104 18271259256695642491
-12596602 18 17386007307803384049
-12633257 1 15936700336421690739
-12760667 363 8070028857355362571
-12788726 201 17537461869260599363
-12838862 33 18339343203069271573
-12916748 109 18412270544768337183
-13167372 99 18410291389552481208
-13177829 73 18411697686261924088
-13402501 40 18413106156457681121
-13685833 64 9511451239544331061
-13740256 8 8790880787647998091
-13785724 45 17832982746539748986
-14251764 18 18187361052287912832
-14251764 75 17769384821041552305
-14466204 15 18410571769006842648
-14767858 380 18271509976113284047
-14790565 3 18409451392570373860
-14951699 99 18197487640448699936
-15188451 53 15502952929993345481
-15196674 1 18410857625229541901
-15238133 3 17895203198842008604
-15475509 8 18261689099525241780
-18222031 100 10881689056701136203
-20281389 69 18410009944477076296
-20715895 44 18411982420945063985
-21033648 29 18058999696679032826
-21298829 104 18267585715850815853
-21304253 335 18334297617207573092
-21315764 268 18335696173874934101
-21421861 104 17823121364536579298
-21756936 100 18271517684493104399
-22950370 63 9079113367091403043
-23402539 116 18272645783417616055
-23559900 14 18129666283785713990
-245318 6 17751099095887567805
-2838139 119 18343857823133895549
-2916195 48 18131063861494865616
-335352 9 18410575068364464070
-46194498 28 13469820612579396139
-474 4 18336266748006702707
-5104073 3 18042113436002319952
-5385378 56 18340775814726735491
-59682541 35 18336836372919252667
-59682541 52 16486702342003672836
-59755656 215 18270971146253195590
-59755656 520 18410568491999627975
-6328613 192 18262244430006856172
-636775 72 18127685144722508296
-653340 110 18194117404574431188
-7062679 6 18409452509261637028
-7064713 232 18408887325957156277
-7226269 152 18059858372078953368
-77188 2 17186723819131052287
-7808743 9 18412259562589780483
-7970288 3 8646764482934036153
-9981440 41 18335708230596941403
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.1
-14.33
-2.8
-0.73
-1.35
-1.33
--0.02
--9.71
-2.5
-1.55
--0.23
--0.33
--0.06
--0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-920.543
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682546.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682546.sdf
deleted file mode 100644
index 531acfe17ac47226eff4fff7050f0ac604ec3133..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682546.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-25167078
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -1.1162   -3.3817    0.7705 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7482   -1.8443   -0.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3035    1.3193   -0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4935   -1.1740   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8745    2.5874   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8932   -0.9402    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1194    1.1263   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2995    0.3935   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8878    0.4543   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6441   -1.6468    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0931   -1.6515    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3271   -0.9968    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1862   -0.7241   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6483    0.4170   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4829   -2.0080   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5453    2.4660   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5024   -2.8295    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9850    0.4990   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7405    1.3930   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4137    1.5571    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1694    2.4511    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5061    2.5330    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9616    1.0208   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1123   -2.7363    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0100   -1.0593   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3924   -0.3988   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2603   -1.5475    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4616   -2.5284   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9403    3.3583   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3018    1.1515   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2250   -3.3908    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7016   -0.2561   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6980    1.3472   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4543    1.6207    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4629    3.2118    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8400    3.3569    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 16  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167078
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-60
-41
-118
-92
-63
-43
-59
-103
-17
-107
-105
-116
-30
-73
-40
-18
-122
-102
-64
-123
-96
-121
-4
-42
-28
-112
-11
-84
-110
-15
-39
-70
-35
-95
-101
-69
-87
-36
-76
-55
-7
-75
-106
-119
-99
-58
-114
-77
-67
-26
-120
-10
-100
-89
-82
-19
-74
-25
-98
-57
-109
-51
-117
-65
-38
-86
-20
-81
-32
-88
-34
-93
-80
-97
-13
-54
-5
-113
-115
-108
-24
-14
-83
-31
-91
-22
-61
-85
-23
-94
-50
-27
-66
-71
-52
-49
-48
-45
-9
-72
-78
-104
-90
-111
-53
-8
-21
-33
-1
-56
-46
-12
-37
-44
-29
-68
-6
-16
-47
-79
-2
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.08
-10 0.17
-11 -0.15
-12 -0.15
-13 0.51
-14 -0.14
-15 0.46
-16 0.14
-17 -0.11
-18 -0.15
-19 -0.15
-2 -0.85
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.15
-24 0.15
-27 0.15
-28 0.4
-29 0.15
-3 0.3
-30 0.27
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.71
-6 0.05
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 donor
-1 5 acceptor
-3 2 4 15 cation
-5 1 4 10 15 17 rings
-5 3 5 7 8 16 rings
-6 14 18 19 20 21 22 rings
-6 6 7 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-018004E600000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.394
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 17968654908825244714
-11408170 253 16170332577381338140
-12107183 9 18262788589467736802
-12390115 104 18335996353417907295
-12633257 1 18261096466551865462
-12788726 201 18047458213016979051
-12978246 48 18267863882969089553
-13177829 73 18342452617393144402
-13583140 156 15791994706127481957
-13590594 115 17473264275764237730
-14251764 38 18340488979767943868
-14251764 75 17913502246600171097
-14341114 328 18272369733533479413
-14739800 52 18126824188309539416
-14790565 3 18411141294787315529
-14840074 17 17749116611802960301
-14848178 96 18336817658713080252
-14849402 71 18190746340984070594
-14931854 50 18271802428261992717
-15142526 21 18261114033005218379
-15163728 17 17632309942834156991
-15196674 1 18410572902904140703
-15420108 30 16689369608667501066
-15475509 8 18054514600056577350
-17834072 32 18410577283702171810
-20238998 120 17472141052012858827
-20739085 24 17968383329695615068
-21033648 144 18260537935655685686
-21734292 116 18412823573263461001
-21864079 5 18411135814345469459
-22182937 141 18334860570949637043
-22849341 161 17826214213119896242
-23227448 37 18413109468019287079
-23559900 14 18412258450879358218
-23845131 108 18114465570408381707
-245318 6 17969520348962161740
-2637199 183 18339366253583443959
-283562 15 18045214092842280267
-335352 9 18409449159978508510
-3472631 163 18272369720685468909
-3680242 22 18336542695101774768
-38570 142 18337689532958412830
-392239 28 18336841870235045059
-469060 322 16081645699127656187
-474 4 18336825295349542331
-5048184 11 18412263900517584641
-5081480 168 17270643128864649806
-5104073 3 18041551551137757410
-543358 83 18410572873520059350
-6299153 45 18337665327050240602
-6328613 192 18261398892917421996
-633830 44 18412259502175700799
-7288768 16 18113621205180043171
-7808743 9 18411697716226423099
-9981440 41 18337102479438108290
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.68
-11.98
-3.82
-0.91
-0.31
-0.9
--0.06
--10.27
-0.12
-0.01
-0.94
-0.82
-0.15
--1.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-960.541
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682552.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682552.sdf
deleted file mode 100644
index 065585d4ae21b5e92347406b57310d3eb9c2103f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682552.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-25167072
-  -OEChem-10052115143D
-
- 45 49  0     0  0  0  0  0  0999 V2000
-    1.1611    1.1428   -0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5815   -0.7217   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1229   -2.3759    0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4899   -2.8520    0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0457   -0.8204   -0.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3942   -0.4903    0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0233    1.9052   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446    2.3440    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1702    3.1059   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0935    3.4288    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8796    4.1880   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9025    4.6190    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3416   -0.1850   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4623   -1.2222   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4065   -2.0644    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9610   -1.1364   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8280   -0.1205   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7312   -0.8040    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5615   -1.3840   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1264   -0.7240    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6986   -0.9755   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9209   -0.8460    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9491   -1.3084   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6504   -2.2704    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2240   -0.4327    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9275    1.3221   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2500    1.4919    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9374    2.7362    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1662    3.5465   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1102    2.7811   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0983    3.0115    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0330    3.7671    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6635    5.0575   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8730    3.8302   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0384    5.1270    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7074    5.3455    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9783    1.6999   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8933    0.9306   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2699   -0.6144    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9544   -1.6414   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9307   -0.4638    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4172   -1.5001   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5492   -2.8718    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2177   -0.1805    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7808   -0.9253   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167072
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-16
-25
-20
-17
-12
-23
-21
-15
-24
-11
-14
-22
-5
-18
-10
-19
-2
-9
-6
-4
-13
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.85
-13 -0.07
-14 0.17
-15 0.31
-16 0.05
-17 -0.18
-18 -0.15
-19 -0.15
-2 0.33
-21 -0.15
-22 -0.14
-23 -0.15
-24 0.38
-25 0.14
-3 -0.57
-37 0.4
-38 0.15
-39 0.15
-4 -0.58
-40 0.15
-41 0.15
-42 0.15
-43 0.06
-44 0.15
-45 0.27
-5 0.3
-6 -0.71
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 cation
-1 1 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-4 2 3 4 15 cation
-5 2 3 13 14 15 rings
-5 5 6 20 21 25 rings
-6 16 18 19 20 21 23 rings
-6 2 4 15 17 22 24 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-018004E000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.0759
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.048
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18202006517917488947
-10165383 225 17322144528688543853
-10688039 33 18186804629962153628
-1100329 8 18194969775810258312
-11045515 52 18335978688264657765
-11578080 2 17629163127317203977
-11582403 64 15118429704192001136
-11640471 11 17700140082378078333
-12156800 1 12286347313347792745
-12166972 35 18201990058911785175
-12236239 1 18060418010518013647
-12422481 6 17911815573860271955
-12553582 1 18411693279805268286
-12741549 16 17676479540755973749
-12788726 201 17831278524605267011
-13004483 165 18339354146128418714
-13009979 54 17845936337707162535
-13134695 92 18409447003086949511
-13140716 1 17906173202055864800
-133893 2 18123733516446466055
-13540713 5 17681845003978371674
-13590594 115 18411698764594549737
-13690498 29 17983590602580720782
-138480 1 14447403667487314852
-13965767 371 17195479307462982923
-14347332 77 18197505017938964526
-14790565 3 17904487646937501844
-14950920 106 18049475744656617243
-14955137 171 18270418164296700519
-15042514 8 18122345675000529460
-15230672 131 17469607773497468012
-15238133 3 18190480302198299893
-15439362 3 18193832871860216873
-17980427 23 17418087754493264495
-1813 80 18342468018840185902
-18785283 64 17972323077284104353
-20600515 1 17968959499347773023
-20642791 178 17684373133023400868
-20739085 24 18341619217428010634
-21041028 32 18336549321956763221
-21049683 271 18115600364374375004
-21641784 216 18115888321168807868
-23175994 123 18259706687922646143
-23419403 2 17773004554183199256
-23558518 356 17330542151534630951
-23559900 14 18040997410378758315
-23845131 108 17260470271429125656
-283562 15 18190741925826216626
-3091708 16 9355908818030040968
-345986 75 18042955480972457034
-350125 39 18339081468083448154
-352729 6 17691673503188222750
-4409770 3 17976809896537468749
-474 4 18052248785199342865
-513202 73 17979649930788453550
-5895379 119 16485038867227165249
-7164475 11 18193277395524105822
-7471813 234 18131061667336315237
-79837 15 17258490046876487304
-81228 2 18048897207422436386
-84936 182 17769092689585691865
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.6
-8.46
-4.87
-1.31
-3.69
-7.68
-0.08
--7.76
--1.72
--4.28
--0.02
-1.04
-0.42
--0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1081.3
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682553.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682553.sdf
deleted file mode 100644
index 966fece859d887b7fc3bddd16143b2c81544300e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682553.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-25167074
-  -OEChem-10052115143D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -2.7146   -0.0665   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1535   -1.8230   -0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3970    1.7232    0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7939    2.0288    0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8826    0.6362   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2633    0.4578    0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4355   -0.5184   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6445    0.6012   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0916   -2.4830   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7861    0.6212   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6502    1.3104    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5867    0.4624    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0516   -2.7974    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2734   -3.7474   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9830    0.4842    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3580    0.7976   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5262    0.6615   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9070   -0.7708   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7462    0.8215   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0552   -0.1161    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1050    0.3659    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9024    1.3508    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9637   -1.8704   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9169   -2.4715   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1475    0.3304    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7856   -3.4619    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0684   -1.8898    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9765   -3.2900    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5499   -4.4530   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3020   -3.5104   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2087   -4.2544   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7272    0.9199   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8871   -1.8429   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1922    0.9580   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0299   -0.5801    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1248    0.2161    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6030    0.7346   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8470    1.8940    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167074
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-14
-15
-11
-1
-12
-16
-5
-8
-13
-19
-10
-9
-3
-18
-7
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.33
-10 0.05
-11 0.31
-12 -0.15
-16 -0.15
-17 -0.15
-18 -0.18
-19 -0.15
-2 -0.85
-20 -0.14
-21 0.14
-22 0.38
-24 0.4
-25 0.15
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.06
-4 -0.58
-5 0.3
-6 -0.71
-7 -0.07
-8 0.17
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 2 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-3 9 13 14 hydrophobe
-4 1 3 4 11 cation
-5 1 3 7 8 11 rings
-5 5 6 15 17 21 rings
-6 1 4 11 18 20 22 rings
-6 10 12 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-018004E200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.4696
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.046
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 18043250145571959843
-11963148 33 18335700611542028307
-12236239 1 17894912944599099908
-12422481 6 17973421244914392338
-12592029 89 18113340786385453147
-12633257 1 18270664464071259232
-12788726 201 17684102648298333738
-12839892 36 18335135397601914235
-13140716 1 18195533825475689857
-14178342 30 18338525131799771157
-14466204 15 18340203003449573697
-15042514 8 18194403518505847823
-15375358 24 17561083626752521572
-15536298 74 18270403772014038647
-16752209 62 18265335195092846263
-1813 80 17023465240646423342
-200 152 16732697259807997637
-20028762 73 17914618500084300335
-20197701 30 18410568479030082754
-20567600 347 18411985732470552087
-20600515 1 18342741861570925021
-20681677 155 18334579096684770976
-20691752 17 17605005723236961999
-212916 134 18272078401279491264
-21524375 3 18335139803984976655
-22182313 1 17680709220897704805
-23366157 5 17971763168331370611
-23402539 116 18273207625375288333
-23419403 2 17246376804255857494
-23559900 14 18130518474438210452
-23598288 3 17828501476167171110
-23728640 28 18337670948646063538
-2916195 48 17846490452469764272
-34934 24 18272086055507435045
-352729 6 18191887801499020951
-43471831 8 18409729517567454619
-465052 167 17385733525413455763
-469060 322 18269015153865039265
-474229 33 18410293640252474683
-5104073 3 18194413195662602985
-5265222 85 18269566095374074494
-5385378 56 18198351667234231635
-59755656 215 18340491049641312111
-6138700 20 18194410987738877542
-633830 44 17989201538511587573
-7364860 26 18126567808436523735
-9862522 239 18115007616043466101
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.86
-9.51
-2.73
-1.25
-0.71
-3.58
--0.08
--5
-1.94
-1.04
--0.17
--1.34
-0.11
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-943.221
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682554.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682554.sdf
deleted file mode 100644
index 218a98949151090e6c9d13cb5e341a0c94eea5db..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682554.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-25167277
-  -OEChem-10052115143D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.8581    0.0968    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0587    1.7037   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7907   -1.8469   -0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2128   -1.8723    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5809   -1.5443   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9517   -1.6427    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5266    0.3992   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8919   -0.8127   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3363    2.0568   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5236    3.5667   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5207   -0.9994   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9946    3.9857   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9798   -1.2875    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3083   -1.1491    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6928   -1.3304    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0940   -1.0290   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2377   -1.3559   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9475    0.9405    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4707   -1.2086   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1530    5.4865    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1764    0.4199    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8003   -1.5122    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2223   -1.0648    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7356    1.7358   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9098    1.5838    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0354    4.0711   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0885    3.9104    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7132    2.4757    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4222    3.6936   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5634    3.4641    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8670   -1.1267    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4739   -0.9114   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7823    2.0096    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9178   -1.2315   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7651    5.8024    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6180    6.0386   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2102    5.7651    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0821    0.9975    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8144   -1.5546    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2986   -1.6145   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2339   -1.4976    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167277
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-17
-5
-7
-18
-10
-16
-1
-13
-11
-19
-3
-6
-15
-9
-12
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.33
-11 0.05
-13 0.31
-14 -0.15
-16 -0.15
-17 -0.15
-18 -0.18
-19 -0.15
-2 -0.85
-21 -0.14
-22 0.14
-23 0.38
-28 0.4
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.58
-40 0.27
-41 0.06
-5 0.3
-6 -0.71
-7 -0.07
-8 0.17
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 2 donor
-1 20 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-4 1 3 4 13 cation
-5 1 3 7 8 13 rings
-5 5 6 15 17 22 rings
-6 1 4 13 18 21 23 rings
-6 11 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-018005AD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.0805
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.046
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266178336893016290
-104564 63 18411696556627704412
-10688039 33 18334297586726161045
-11578080 2 17272820239191964832
-12236239 1 17704075143746148638
-12293681 4 18260557748450624419
-12422481 6 18056786268113875457
-12516196 113 18336828696863725859
-12553582 1 18340481279023243062
-12741549 16 17750780216082705181
-12788726 201 18334570239929541736
-13134695 92 18265897041550545373
-13540713 4 18057603167084026790
-13583140 156 13038905560134638198
-138480 1 15528269828856655761
-13965767 371 17555211006415414651
-14028597 1 17677038062608682121
-14363568 33 17903083570435545585
-14790565 3 17472705100966250188
-14866123 147 17686050596260731634
-15238133 3 18261407645590921909
-17138139 8 17550340161579099061
-17980427 23 16845012454373921157
-1813 80 18272102624810755382
-18785283 64 17683810186736809345
-21041028 32 18408888464044166957
-21049683 118 17759776188040045353
-21197605 99 18125165923212628545
-21641784 216 18187379735301232084
-22182313 1 17844817975541511742
-23175994 123 18261673769932627223
-23558518 356 18188497848294560056
-23559900 14 16298944393590099263
-23845131 108 17542508237185621505
-283562 15 18334289847136915738
-474 4 17766552830430894769
-5104073 3 18265319631133186058
-513202 73 18268159668882331726
-7164475 11 18409452462486495252
-9777508 108 18195241122727188352
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-9.39
-4.75
-1.08
-7
-10.88
--0.16
--5.37
-1.89
--5.64
-0.21
--1.18
--0.63
-0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.539
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1682558.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1682558.sdf
deleted file mode 100644
index 368aeab0da0442d036987be86ada66556d23d957..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1682558.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-25165481
-  -OEChem-10052115143D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-    6.8470   -0.0413   -0.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6721   -0.0576   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1679   -1.2957   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4684   -1.8848    0.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3063   -3.1441    0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0441    4.4936    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2397    4.8340   -0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7842   -1.6242   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9028   -1.5401    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0925   -1.8414   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3468    0.1586    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5283   -1.4754   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8001    0.4768    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5763   -1.0178    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6605   -1.8182    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4523    0.4166    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0180   -3.1495    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9960   -1.3600   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1512    1.1787   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6337    1.0233    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0349    2.5719   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2206    3.1502    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5211    2.4089    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2572   -0.4978   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0355   -1.7763    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2443    3.6623   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5581   -0.0520   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3364   -1.3304    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5977   -0.4684   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3946   -0.9876   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7257   -2.6553   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2104   -2.2666    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8919   -0.5493    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0087   -2.9333   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8532   -1.4402   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0816    0.6488   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7136    0.5799    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2123   -1.8288   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8355   -1.9373    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0819    0.0816    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9483    1.5612    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6079   -4.0286    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0044    0.7114   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8674    0.4223    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6617    2.8818    2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4692   -0.1762   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8493   -2.4469    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4511    3.6498   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1035    5.2313    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7629    0.6154   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1462   -1.6541    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165481
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-50
-51
-48
-38
-35
-23
-40
-12
-20
-7
-52
-22
-42
-44
-11
-60
-49
-19
-30
-36
-8
-47
-54
-29
-56
-62
-58
-4
-31
-33
-14
-28
-43
-6
-41
-3
-34
-27
-37
-15
-5
-25
-9
-26
-32
-57
-16
-18
-59
-21
-45
-10
-61
-24
-17
-55
-46
-53
-2
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 -0.2
-15 0.17
-16 0.05
-17 0.04
-18 0.05
-19 -0.15
-2 -0.56
-20 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.14
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.81
-4 0.05
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.27
-5 -0.57
-50 0.15
-51 0.15
-6 0.3
-7 -0.71
-8 0.27
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 6 donor
-1 7 acceptor
-3 4 5 17 cation
-5 4 5 14 15 17 rings
-5 6 7 21 22 26 rings
-6 16 19 20 21 22 23 rings
-6 18 24 25 27 28 29 rings
-6 2 3 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FFEA900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.2981
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.839
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18262810695174110668
-10675989 125 18261114101840394788
-10930396 42 18194937813043385784
-10940486 97 18058441174674110319
-11049842 53 17471009654204862212
-11421498 54 18189048711888718579
-11582403 64 15333759156460308273
-12516196 113 18412261739980073791
-12788726 201 18334575694764886722
-13590594 115 18410014317297258569
-13726171 33 15503199087137659055
-13911987 19 18189353375610313502
-14068700 675 18131067147772640177
-14170010 4 18271239534322130363
-14294032 229 18123479280532804400
-14347329 18 16734362960358675759
-14347332 77 18197785393282870894
-14394314 77 18337678525042343457
-14849402 71 18264777721892270025
-15210252 30 18260835916175987668
-15439362 3 18121497122908130109
-15849732 13 17489586783702860175
-1601671 61 18342737390826227563
-16728300 4 12462190696212213124
-16988056 13 18338221774233836629
-18681886 176 18271516598489240875
-20642791 105 18047455743874098050
-20642791 239 18045521943359913028
-21049683 271 18261396693192435909
-21285901 2 18059583429768780894
-21304303 64 18261120689719073997
-21641784 216 18190194411752817684
-22224240 67 8070027748921926031
-23419403 2 17774703330119092104
-23559900 14 18337945822822068331
-23576562 1 18195242450251819975
-24771293 8 18200582717955415032
-24771750 20 17975145545207532837
-249057 3 18272647970658899599
-283562 15 18337676300327859938
-3178227 256 18336841870166889019
-340366 18 17988358299361733895
-4353968 344 18268435625622633334
-465052 167 11312054369953478870
-469060 322 18337399218865582856
-5081480 168 18341882035399272837
-7164475 11 18192995920405093646
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.76
-12.74
-4.84
-1.29
-8.51
-6.63
--0.18
--8.5
-4.3
-0.3
-0
--0.48
-0.64
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1235.517
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1684800.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1684800.sdf
deleted file mode 100644
index ddbf15f07cc399da574c81ddd0874d39960b1ba9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1684800.sdf
+++ /dev/null
@@ -1,517 +0,0 @@
-52938983
-  -OEChem-10052115143D
-
- 64 67  0     0  0  0  0  0  0999 V2000
-   10.4929   -1.0212    1.3318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.9506   -3.3658   -1.4557 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8916   -2.3896   -1.3700 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2332   -3.6344    0.2794 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3494    3.1731   -1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7721   -1.9407    2.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4128    2.0698    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3886   -0.7531   -1.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4643    1.0607   -0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6172    0.3336   -2.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8559   -1.6908   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7532    1.1353   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8434    0.1567   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3413   -1.8393   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2378   -0.6847   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6743    0.5312   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2553   -1.8668   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6333    2.5821   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5199    3.6695    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5667    1.1146   -2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8794    2.3061   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4575    1.7375   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6618    1.9802    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3176   -3.0048    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0390   -0.7537   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6844    3.9123    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7752    3.0676    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6721    4.5899    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1632   -3.0295    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8847   -0.7786    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9470   -1.9165    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1918   -0.1305    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0476    1.2095    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1544   -1.5150    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8257   -1.2309   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8865    0.6855    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8490   -0.6991    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2151    0.4011    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7974   -2.7029   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5451   -0.7684    2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7750   -2.7727   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9452   -1.7443   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9903    0.4418   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5086    2.0730   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3737    0.8917   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7130   -3.8792   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0108    0.1377   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7887    4.7564    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6710    3.3230    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8417    5.2252   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5846    4.0282    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4899    5.2487    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3903   -2.5451   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9996   -1.6389    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2073   -3.9186    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4669    0.1191    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5944    0.3650   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4052   -0.4835   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2734   -1.8595   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4675    1.5536    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7436    1.0458    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9074    0.0942    3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2484   -0.5665    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1425   -0.9625    3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 37  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 31  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 20  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 53  1  0  0  0  0
- 11 54  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 57  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 58  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 44  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 45  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 56  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 36  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 39  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 60  1  0  0  0  0
- 37 38  1  0  0  0  0
- 38 61  1  0  0  0  0
- 40 62  1  0  0  0  0
- 40 63  1  0  0  0  0
- 40 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52938983
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-165
-146
-144
-77
-66
-188
-23
-133
-168
-67
-171
-150
-97
-174
-123
-40
-6
-58
-164
-104
-90
-65
-177
-49
-138
-43
-93
-169
-129
-148
-52
-59
-103
-101
-125
-62
-141
-149
-41
-170
-20
-161
-137
-111
-57
-107
-166
-162
-91
-120
-74
-157
-155
-160
-153
-38
-185
-134
-105
-60
-115
-14
-26
-75
-64
-53
-50
-135
-76
-116
-56
-190
-122
-118
-121
-22
-175
-158
-78
-181
-33
-147
-30
-127
-136
-82
-139
-131
-28
-182
-17
-163
-95
-128
-154
-39
-44
-85
-113
-29
-94
-98
-24
-34
-2
-184
-46
-140
-42
-37
-191
-152
-21
-69
-151
-71
-112
-88
-124
-106
-63
-119
-130
-176
-4
-47
-27
-45
-84
-110
-68
-51
-86
-48
-73
-186
-178
-109
-10
-173
-102
-167
-81
-8
-7
-180
-54
-72
-100
-189
-70
-92
-80
-55
-183
-11
-99
-117
-143
-32
-108
-179
-96
-132
-83
-145
-142
-35
-126
-31
-36
-156
-172
-87
-9
-18
-89
-114
-13
-61
-79
-187
-5
-19
-3
-16
-159
-15
-25
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.18
-10 -0.71
-11 -0.88
-12 -0.55
-13 -0.55
-14 0.4
-15 -0.07
-16 0.06
-17 -0.14
-18 0.09
-19 -0.14
-2 -0.34
-20 0.14
-21 0.54
-22 -0.15
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.08
-32 0.12
-33 0.69
-34 -0.14
-35 -0.15
-36 -0.15
-37 0.18
-38 -0.15
-39 1.16
-4 -0.34
-40 0.28
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.37
-58 0.37
-59 0.15
-6 -0.36
-60 0.15
-61 0.15
-7 -0.57
-8 0.31
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 11 cation
-1 11 donor
-1 12 donor
-1 13 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-5 8 10 15 16 20 rings
-6 17 24 25 29 30 31 rings
-6 18 19 22 23 26 27 rings
-6 32 34 35 36 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-0327C8E700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.8057
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.022
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10740516 88 18409169921899277454
-11374522 79 18260834790810238087
-11672396 167 18198897188886326887
-117089 54 18343300341317251452
-11761917 87 18409731798622025617
-12758862 56 18336815455801734657
-13165054 146 8934994867575248601
-15419008 145 18273222998160746889
-15510800 12 18408038528807897186
-15538507 75 14907911436097833918
-15773216 30 18192149515833382884
-17852330 53 16056332635132707238
-1818759 1 18334575754599036030
-19246450 95 17704357654901734605
-20105231 36 17967813890658954987
-2026 5 18261387815669523954
-20982279 24 18408047298862434682
-21130935 74 17983851461713467983
-21927370 108 18342739607066535569
-22149856 69 16128665154590965220
-23522609 53 13624903391041675525
-23569943 247 18270955843533010111
-23729398 52 18194680595605625584
-25242607 90 18272640277702208466
-25269216 80 15791726417697401877
-2835820 25 15769505261872067705
-306946 40 11671784858215587907
-3991529 202 18059861688036117377
-437795 150 18259977150872385189
-44575985 234 18337678637619017195
-4461854 278 17632290207866056254
-4756326 101 12607416447341392459
-5372103 7 10303825280621985377
-54039377 194 18186799205756049397
-54728670 133 17775287111366155609
-5719381 82 18186234039599483986
-57676310 108 14129637614329709185
-6327066 14 8574714619615460884
-636775 8 17967810548277170844
-9937071 3 18410006642005876250
-9980921 7 10735875080527256865
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-755.74
-41.51
-5
-2.12
-22.57
-2.89
-0.29
--54.14
-17.76
-1.71
-0.49
--5.61
--0.4
-5.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1635.806
-
-> <PUBCHEM_SHAPE_VOLUME>
-415
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1688215.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1688215.sdf
deleted file mode 100644
index d9b8f84196f439690f285c62c56eae92dd32e379..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1688215.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-46215814
-  -OEChem-10052115143D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    3.0098   -1.4789    0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2057   -0.8951    0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7860    1.2215   -0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4022    0.7308    0.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4020   -0.4541   -0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5167    1.4780    1.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9481   -0.7325    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5058    0.4348   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2524    0.0160   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5734   -0.9783    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6631    1.4243   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2810    1.1976   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8951    0.2688    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6862   -0.1863   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2486   -1.2507   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6247   -1.3351   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7351    0.5392    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1780   -1.9015    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0624    2.3481   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3685    1.9646   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9862   -2.3944    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6660   -1.9797   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5097    2.0963   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7854    1.1033   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1565   -2.1370   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0616    2.2413    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5220    1.3757    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46215814
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 0.3
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.37
-14 0.31
-15 -0.15
-16 0.16
-17 0.72
-18 0.15
-19 0.15
-2 -0.71
-20 0.15
-21 0.27
-22 0.15
-23 0.4
-24 0.4
-25 0.15
-26 0.4
-27 0.4
-3 -0.88
-4 -0.62
-5 -0.62
-6 -0.9
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 3 donor
-1 4 acceptor
-1 6 donor
-3 2 3 13 cation
-4 4 5 6 17 cation
-5 1 2 7 8 13 rings
-6 4 5 14 15 16 17 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-67
-
-> <PUBCHEM_CONFORMER_ID>
-02C1328600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1993
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.762
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18413384350205568807
-10616163 171 18270680994915669375
-10912923 1 18410852174552163546
-11471102 20 18040994064150341534
-11578080 2 18123998391486328013
-11806522 49 18263075664284968998
-12107183 9 17836649617300319579
-12236239 1 18411698799006619855
-12251169 10 18411700976249057869
-12500047 106 17275382105780103303
-12670546 56 18272362096701760549
-13167823 11 18341611537826155287
-13581323 91 17704068516658557727
-13675066 3 18040720242520755973
-13705890 14 14490468652108709490
-13760787 19 18201720652012558390
-13760787 5 17967532372267866710
-14144814 61 18409164415734918391
-14252887 29 17530685390214129944
-14445660 50 18413671300838093083
-14576447 43 18265603471550680118
-15375462 189 18261387828179184530
-16945 1 17822008735635146820
-1813 80 17895767183845898046
-18186145 218 17894347774311038858
-18785283 64 16372718346743182004
-19026448 4 16630526254272135022
-19026448 5 18342454850465025170
-19050596 39 18411134727560377762
-19422 9 18411416228338715967
-200 152 18338226159400265735
-20279233 1 16008744719050629915
-20281475 54 18410002235095240782
-20645477 56 17560808714970947673
-20645477 70 17822275860715288402
-21065198 48 18412825780923506707
-21267235 1 18409736174539942607
-2255824 54 18188211008845778428
-23402539 116 17561075896180641077
-23402655 69 18335697239041978749
-23557571 272 16702312273396590749
-23559900 14 17203340961709375868
-300161 21 18412819196490754533
-34797466 226 16916232216293862020
-474 4 18045218495141151148
-4990 188 18060430118546980692
-5104073 3 18410008849101972546
-573450 72 18201432575961244627
-602551 16 16629671989334889614
-77492 1 18412263960657143671
-77779 3 18272370879783215366
-84936 182 18053667163763533792
-9981440 41 17256802820197993481
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-319.97
-9.31
-1.52
-0.91
-0.56
-0.04
-0
-0.67
--1.18
-0.08
-0.01
-0.4
-0.04
--1.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-718.986
-
-> <PUBCHEM_SHAPE_VOLUME>
-163.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL16958.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL16958.sdf
deleted file mode 100644
index 91cc2c80a4d816e83b1fd9227288cc17db7d5d33..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL16958.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-3815
-  -OEChem-10052115143D
-
- 37 42  0     0  0  0  0  0  0999 V2000
-   -2.3973    3.2066   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5964   -1.9949   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1882   -2.1421   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1215    3.7798    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7272    1.6600   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4038    0.4405   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2585    0.3038   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8381   -0.8743   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6681    1.5681   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5570   -0.9471   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1546    3.0888    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7980   -0.0148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5992   -0.3019   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8715   -1.4468   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5140   -1.7356   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2161    2.9194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0158    0.7059    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8961    0.2663    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1032   -2.1181    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6608   -2.5443    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2377    0.0262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0330   -0.5494    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2783   -1.3633    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9151   -1.9329    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7057    3.3585    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7066    3.3597   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3102   -2.9653   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7984   -3.0758   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2089    4.7911    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0101    1.7929    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0306    1.3430    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1475   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5789   -3.6272    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1652    0.5925    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0192   -0.0924    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2390   -1.8720    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8104   -2.5492    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 16  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3815
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 -0.05
-11 0.44
-14 -0.15
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.05
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-27 0.27
-28 0.27
-29 0.37
-3 -0.05
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.73
-5 -0.14
-6 -0.01
-7 -0.01
-8 -0.05
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 donor
-5 2 6 8 12 14 rings
-5 3 7 10 13 15 rings
-5 4 5 9 11 16 rings
-6 12 14 17 19 21 23 rings
-6 13 15 18 20 22 24 rings
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-00000EE700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.0642
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.366
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194401096845581554
-10319926 262 18052233139562516314
-10369192 42 16984590001344428944
-10411042 1 18410575110438183427
-10616163 171 18339643322245475390
-10688039 33 18186522107446114893
-10906281 52 18266480800198645735
-10967382 1 18122625212836063909
-1100329 8 18265897041339847419
-11045515 52 18187081754295528517
-11265709 11 18410296925406402033
-11578080 2 17488439992795541329
-12107183 9 17542499440949863410
-12166972 35 17749111101929105318
-12293681 4 18188217584214252003
-12403259 226 18341326700628413328
-12516196 113 18411417344951247467
-12553582 1 18338784693431201542
-12788726 201 18261952947101880570
-13004483 165 18338506469998006602
-13140716 1 18194401323333720657
-13544653 18 18334019410089012010
-138480 1 15168263311926167169
-13862211 1 18410852178815910838
-14178342 30 17975394847096399650
-14787075 74 18115027519127591514
-14790565 3 17691973661157704593
-14866123 147 18196093235975106673
-15042514 8 18266458694254875560
-15131766 46 14906457971851480658
-15196674 1 18410573998099942374
-15352361 1 18410855481661260911
-16087824 20 18266179431973221845
-17357779 13 18338500998193633301
-17492 89 18266176120173660962
-17980427 23 17489601060490513753
-19591789 44 18411136922367832568
-20510252 161 18270117890479821776
-20775438 99 17119394559332086967
-21029758 11 18409728490932919443
-21049683 271 18044667626671861709
-21236236 1 18341612551564998665
-21267235 1 18410582798509316710
-21478907 32 18410011000848867010
-21641784 216 18041858250188476380
-221490 88 18119253019675534107
-22182313 1 18266715022029977576
-2297311 6 18340779165165099862
-23352939 185 18272376394626745024
-23366157 5 17826509156528042125
-23402539 116 18342170059837145119
-23557571 272 18200318715105968430
-23558518 356 18046074765537896130
-23559900 14 18340198704123305161
-23845131 108 17404032422552370377
-3004659 81 18113899368958644190
-3091708 16 9136931185790389632
-335352 9 18410573986069310397
-3421961 26 18268147741525581089
-34934 24 18410568496194231595
-350125 39 18411981365216428992
-352729 6 17835513826010024973
-4409770 3 18117831110754416253
-5104073 3 18412262830917611546
-5283173 99 18114733829095131997
-6443956 14 18336828713842862132
-68521 5 18410014308126639788
-7164475 11 18337113367728244766
-7364860 26 18123188180249072193
-8863177 126 17752218442201986731
-9709674 26 18126566709130624518
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-473.1
-9.78
-3.75
-0.6
-2.21
-3.36
-0
--6.73
-0.01
--1.18
-0
-0.01
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1114.838
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1727312.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1727312.sdf
deleted file mode 100644
index 292ea2e45b63c8f0ab7fdafb9024dce35323f4ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1727312.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-201327
-  -OEChem-10052115143D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -1.2153    2.7970   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1336   -1.3349   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6937    1.6427    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3966   -0.7432   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1762   -0.8476   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6521    0.6219    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5666    0.4919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6786    1.6817   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5059   -1.6254   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1928   -1.8402   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9914    1.0749    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9536    0.7913    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8232   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5492   -1.5284    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0675    0.1908    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9317   -0.2023    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1768   -2.3511   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0975    2.5777    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3407   -2.7026   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9177   -2.8951   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2106    2.1421    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3109    1.8197    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6465   -1.8772   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2936   -2.3180    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0854    0.5674    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9833    0.0667    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-201327
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.4
-18 0.37
-19 0.15
-2 -0.6
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.55
-4 0.1
-5 0.1
-6 0.12
-7 0.09
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-6 4 6 9 11 13 15 rings
-6 5 7 10 12 14 16 rings
-7 2 3 4 5 6 7 8 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0003126F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.5802
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.533
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411696573865543776
-10616163 171 18412266112235669166
-10618630 7 18409449197767764812
-10967382 1 18266740366568025158
-11132069 177 18412539916294943362
-11471102 20 18410288137987840534
-11543360 7 15575003921701531683
-12032990 46 18410015467736375491
-13140716 1 18411140255294090155
-13221675 6 18411136930941949358
-13583140 156 14261348012281394831
-14115302 16 17967823772539621031
-14144814 61 18411419496835137042
-15196674 1 18410855468718109383
-15442244 35 18193274083840589458
-15536298 74 18342739649994258360
-16945 1 18338517413336838662
-17802600 8 18412820270628022602
-17804303 29 18342179942546064124
-18186145 218 17676481756938037542
-18522853 276 18412260644847478074
-19107657 46 18411699893701177414
-193761 8 17906170650950792359
-200 152 18059848493938820487
-20510252 161 18271806757256399288
-20871998 184 18201718418618813927
-21029758 11 18341324574524597597
-21267235 1 18410302422970302851
-21501502 16 18338239250202036368
-221490 88 17975135654088234339
-2334 1 18338799047306668423
-23402539 116 18342166778329117734
-23463225 33 18410013260006926508
-23557571 272 18272661133873513366
-23559900 14 18340481176144286512
-2748010 2 18339357594902598749
-2871803 45 18335698330127292958
-3312278 4 18408886243535226443
-335352 9 18194401095710958141
-34934 24 18339353153911877799
-5104073 3 18411138047580628330
-537710 114 18337397131273833501
-7364860 26 18124877021282375593
-8809292 202 18333454256764795962
-9709674 26 18340492175139281006
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-7.06
-2.26
-0.6
-1.36
-0.73
-0
--1.93
-0.01
--0.57
-0
-0
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-696.38
-
-> <PUBCHEM_SHAPE_VOLUME>
-163.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL17370.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL17370.sdf
deleted file mode 100644
index 0f0e1d6cbeb8f80dc77e33f94e69ce62f5f25819..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL17370.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-9841863
-  -OEChem-10052115143D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -7.2695   -0.7501    0.1874 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6366   -3.3056   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6729    1.0469    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4105   -1.1580    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4946    3.9920   -0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6760    0.8301    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8097   -0.5358    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2840   -0.1756    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0550   -1.2508    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6365    1.9044   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7198   -0.3133    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3248   -1.4336   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5027    0.6739    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6827   -1.5722    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6372   -1.6235   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0792    2.3989   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1224    2.4533    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7130   -1.5667   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8909    0.5408    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4961   -0.5797    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8926   -2.2662    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8470   -2.3176   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4748   -2.6391    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0002    3.4339   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0415    3.4859    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8016    0.7277   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1274    1.9507    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7334   -2.2132   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0621    1.5520    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2422   -1.2887    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1607   -1.3803   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7236    1.9970   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8013    2.0947    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1669   -2.4464   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4804    1.3176    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3818   -2.5165    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3007   -2.6079   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3767    3.8546   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4508    3.9478    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3313    0.7569   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5459    1.6357   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8865    0.6959   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 24  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9841863
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-7
-2
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.33
-10 0.05
-11 0.05
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.1
-21 -0.15
-22 -0.15
-23 0.19
-24 0.16
-25 0.16
-26 0.23
-27 0.27
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.62
-6 -0.2
-7 0.17
-8 0.13
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 26 hydrophobe
-1 3 donor
-1 5 acceptor
-3 3 4 8 cation
-5 3 4 6 7 8 rings
-6 11 12 13 18 19 20 rings
-6 5 10 16 17 24 25 rings
-6 9 14 15 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00962CC700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.345
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338236093850018819
-10411042 1 18266459802784128042
-10554248 39 18340472440497454685
-10721379 63 18339935891228115732
-11045515 52 18117562825780234564
-12107183 9 18126294043332272377
-12166972 35 18272932683207216075
-12516196 113 18339079281497201826
-12616971 3 18201996638939014799
-12730499 353 18195540400548380425
-12741549 16 17774146887330982890
-12788726 201 17755584837462660962
-13009979 54 18059020479551284281
-131258 43 17273721796636670860
-13383668 362 18199172061353578571
-133893 2 18264229013771081056
-13533116 47 18411982494581552081
-13540713 5 18201444705281068121
-13590594 115 18264217906574417920
-1361 4 18195243554676106055
-13878862 14 18265312015840113637
-13955234 65 18338519750010200688
-14118638 360 18197497540558930199
-14170010 4 18412261748691061432
-14739800 52 17703503415048360849
-14955137 171 18270965639720233630
-15042514 8 17834395618864532114
-15439362 3 18263926699681660764
-15664445 248 18270413685278950286
-1577012 14 17988368161481643211
-15927050 60 18124316270779672686
-17492 89 18340768264586172639
-17844677 252 18408608037767164777
-1813 80 18269280071315113246
-18222031 100 18270123409365500006
-18335252 98 9943512039309246725
-20369508 70 18261110751186129442
-20554085 129 17843395430918436784
-20612939 158 18410298025535247325
-20771845 65 18130507440371659058
-21033648 29 17168132456705761815
-21049683 271 18261401040110653316
-21304303 172 18056765317020851008
-2132832 1 18202004283474646689
-21344244 78 18059846242832665137
-21781055 127 16557650576787303971
-21859007 373 17969481742366021685
-22182313 1 17750213903232947741
-23366157 5 18261394494163703892
-23559900 14 18341324552928682571
-249057 25 17775008964903495025
-249999 5 18339079405950715016
-25147074 1 18201173082748663049
-3004659 81 18413952776469080827
-312423 11 18342470239828660833
-3411729 13 18337386166633868128
-350125 39 18410012117894298549
-4073 2 18043534022247902203
-4409770 3 17395286919727908260
-474 4 18044658834926703285
-5104073 3 18340215171972346099
-5219985 9 18264772065367918586
-5385378 56 18339080518199817936
-5895379 119 17273440295067736561
-5912855 24 18055071223570742055
-59755656 215 18337114570024162740
-67856867 119 18342454889335950337
-70251023 43 18335986376530405099
-7364860 26 18342177804016380056
-8863177 126 18041859414504863259
-9841814 1 18260540109225674474
-9962374 69 18342170086124322767
-9981440 41 17906730658883148312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-516.7
-14.99
-4.28
-1.14
-31.17
-2.81
-0.04
--4.86
-0.75
--10.33
-0.22
--0.94
-0.19
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1134.782
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1738710.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1738710.sdf
deleted file mode 100644
index 7ea2d0b4aa9fd6a6e866892f27e163249781842d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1738710.sdf
+++ /dev/null
@@ -1,522 +0,0 @@
-11683817
-  -OEChem-10052115143D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-    2.1287   -1.3386   -2.5887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.1755    1.4085   -1.8162 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2916    0.8918    0.4597 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2701   -0.6449    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7776   -1.2717   -2.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7687    2.3648    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0514    1.3871    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8357   -0.9282    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5640    1.0319   -0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2302   -0.4948    1.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2709   -1.0231    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8796   -2.2335    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0495    0.1156    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4370    0.0437    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2671   -2.3054    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0457   -1.1668    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0706   -3.4695    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2153   -1.1184   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2484    1.2312   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0587   -0.6094    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2738   -1.0427   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8891   -0.7318    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6765    0.6509    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4852    2.1100   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1757    0.7151    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2793    2.4990    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8496    1.0967   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8767    0.3921    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2432    1.1560   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2703    0.4513    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9536    0.8332    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5662    1.0542   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7568   -3.2389    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1188   -1.2601    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4975   -3.7236   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3842   -3.3307    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7029   -4.3327    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6397   -0.4454    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9006    0.0943   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3143    0.8995    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2709    1.4070   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1564    1.7492   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9288    2.9722   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6267    2.8100    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9646    3.3202    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3551    0.0912    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7752    1.4536   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8237    0.2000    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4332    0.6629    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 19  2  0  0  0  0
-  7 26  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 20  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11683817
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-176
-239
-191
-164
-152
-231
-52
-13
-189
-134
-126
-170
-119
-32
-229
-226
-242
-31
-86
-177
-199
-33
-104
-36
-114
-212
-76
-249
-66
-109
-131
-232
-247
-65
-101
-190
-201
-53
-87
-2
-163
-166
-223
-200
-79
-15
-193
-180
-204
-67
-107
-205
-159
-78
-238
-4
-129
-236
-98
-158
-25
-156
-80
-243
-14
-217
-121
-248
-179
-123
-94
-110
-168
-68
-237
-118
-208
-55
-136
-44
-27
-77
-185
-51
-202
-244
-106
-219
-175
-133
-28
-116
-73
-41
-38
-187
-227
-172
-113
-115
-215
-222
-245
-194
-8
-206
-188
-40
-74
-59
-234
-82
-89
-246
-203
-147
-9
-22
-72
-62
-97
-48
-140
-23
-228
-148
-88
-142
-186
-58
-46
-130
-70
-20
-157
-18
-95
-21
-197
-225
-171
-71
-138
-17
-221
-117
-160
-54
-154
-124
-230
-182
-45
-75
-155
-6
-100
-220
-240
-35
-178
-56
-91
-183
-184
-135
-125
-214
-5
-60
-241
-26
-92
-233
-196
-149
-11
-29
-34
-198
-105
-83
-19
-69
-211
-103
-128
-7
-93
-213
-218
-162
-30
-235
-216
-24
-96
-173
-169
-112
-224
-3
-207
-165
-122
-39
-144
-145
-192
-37
-85
-141
-146
-81
-137
-10
-57
-63
-50
-210
-111
-181
-99
-161
-139
-132
-42
-43
-84
-195
-209
-102
-49
-127
-64
-150
-47
-174
-108
-12
-153
-61
-167
-151
-16
-120
-90
-143
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.14
-10 -0.62
-11 0.12
-12 -0.14
-13 -0.15
-14 0.09
-15 -0.15
-16 -0.15
-17 0.14
-18 0.62
-19 0.54
-2 -0.19
-20 0.45
-21 0.15
-22 0.25
-23 0.42
-24 0.3
-25 -0.14
-26 0.28
-27 0.19
-28 -0.15
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.19
-32 0.15
-33 0.15
-34 0.15
-38 0.06
-39 0.37
-4 -0.36
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.57
-6 -0.57
-7 -0.68
-8 -0.24
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 7 donor
-1 9 donor
-6 11 12 13 14 15 16 rings
-6 25 27 28 29 30 31 rings
-6 8 10 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B247E900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.4287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17821730520633897257
-10190206 1 18341879824282718199
-10299344 5 17603580872880372922
-10411042 1 17831301971750848883
-11297750 10 17464250526922039750
-11315181 36 17749386030885396795
-13540713 4 15767778052873600602
-13911987 19 16917350329345609503
-14849402 71 16951418783121558740
-14856354 85 18189055459372283758
-14931854 50 14261345835207456815
-15142383 8 18341890810639709808
-15183329 4 14620797102543953612
-15461852 350 17988074599380512527
-1577012 14 17967812777992944784
-15840311 113 17968658207449883355
-16989713 51 17843960575647827079
-17980427 23 17676490591722890806
-19302320 297 17676496054942611172
-21033648 29 18058716009419754560
-21150785 3 13686297993615347940
-21859007 373 18059564798733530776
-22122407 14 18187939425416854840
-23522609 53 17241064188041317556
-23559900 14 18266762206519716743
-23569943 247 15937506223100835626
-23576562 1 17059476578212437441
-2838139 119 18342168999011968836
-3103668 31 16771523321951188175
-3411729 13 18335136462923069994
-3633792 109 15554447396537087897
-394071 54 15213584576565811028
-5028188 123 18114471167162010558
-5470011 282 14189566460023407177
-58260988 114 15141535778415742579
-636775 8 10735871807303806145
-6691757 9 17821726161664370987
-9896288 288 18041846228902777067
-999808 66 12324238360534784481
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-586.87
-25.86
-2.59
-1.58
-7.64
-0.75
-0.81
--23.63
--5.12
--5.6
--0.13
-1.86
-0.44
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1255.466
-
-> <PUBCHEM_SHAPE_VOLUME>
-326.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1738758.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1738758.sdf
deleted file mode 100644
index 5eef3e02bc917d898de79a34f186a8bc8253573c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1738758.sdf
+++ /dev/null
@@ -1,492 +0,0 @@
-49792852
-  -OEChem-10052115143D
-
- 65 69  0     0  0  0  0  0  0999 V2000
-    4.2338    1.9112    2.0105 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9924    3.7269    1.0601 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2695    1.9560    1.1513 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4723    1.9759   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5143   -1.0620    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9348    0.5409    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7508   -2.8559   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5524   -5.4327   -0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5565   -0.2524    0.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7295   -0.8189    1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4243    1.4340   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7897    1.9491   -1.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1449    3.5818   -1.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4033   -1.4115    1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1133   -3.9414    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2115   -3.2752   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9684   -4.9506    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0951   -4.3049   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0604    1.1660   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6147    2.3675   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7044    0.9403    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5898    3.5337   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4315   -1.6351   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7036    1.8509   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1471    3.1031   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6437    0.0507    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5043   -6.4354   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7793   -0.4526   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3308   -0.9326    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7632   -1.6011   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4586    0.7639   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1565    3.9367   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4348    2.3404   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7902    0.7978   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4425   -0.3846    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0395   -0.2285    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6611   -0.3271    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9957    2.3759    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3229   -3.5489    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0158   -4.4505    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8018   -2.4313   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0217   -3.7044   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3133   -5.7907    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1233   -4.4860    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7775   -3.8195   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2124   -4.6628   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5400    2.7088   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8592    2.0940   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8661    4.2349   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6617    4.0775    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7892   -6.8214   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4012   -6.0342   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1510   -7.2934   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5754   -1.9833    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6882   -0.9676    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7767   -0.5045   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3071   -2.5034    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3785    4.9431   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4046    2.7170   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4827   -0.3751    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3796    0.7171    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3343   -0.3650    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3791   -1.6494    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7115   -2.0659    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9089   -0.6447    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 38  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 34  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 65  1  0  0  0  0
-  6 36  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 26  2  0  0  0  0
- 11 24  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 59  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  2  0  0  0  0
- 14 36  1  0  0  0  0
- 14 63  1  0  0  0  0
- 14 64  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 36  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 35  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 58  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 60  1  0  0  0  0
- 37 61  1  0  0  0  0
- 37 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49792852
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-102
-5
-40
-68
-84
-86
-116
-126
-55
-115
-111
-78
-174
-133
-166
-153
-99
-114
-34
-17
-62
-171
-155
-101
-70
-160
-71
-130
-64
-172
-176
-45
-124
-72
-54
-131
-41
-147
-150
-81
-89
-159
-13
-61
-125
-82
-46
-32
-137
-50
-43
-69
-152
-162
-104
-10
-65
-144
-87
-109
-168
-94
-7
-24
-110
-145
-134
-140
-175
-169
-6
-75
-36
-19
-98
-12
-20
-142
-117
-58
-8
-141
-151
-108
-47
-179
-93
-127
-146
-139
-122
-107
-79
-121
-51
-112
-164
-103
-113
-119
-177
-96
-28
-59
-143
-15
-118
-157
-165
-63
-120
-53
-163
-3
-148
-136
-31
-23
-90
-27
-77
-158
-66
-52
-167
-178
-11
-30
-135
-85
-73
-44
-21
-14
-39
-92
-25
-22
-38
-49
-129
-74
-35
-26
-33
-80
-16
-97
-57
-67
-132
-76
-91
-105
-149
-37
-123
-100
-56
-9
-170
-4
-161
-173
-18
-95
-154
-42
-156
-29
-83
-60
-128
-88
-138
-48
-106
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.34
-10 -0.71
-11 -0.62
-12 -0.6
-13 -0.62
-14 -0.8
-15 0.37
-16 0.37
-17 0.27
-18 0.27
-19 -0.18
-2 -0.34
-20 0.18
-21 -0.2
-22 0.14
-23 0.1
-24 0.36
-25 -0.14
-26 0.2
-27 0.27
-28 -0.15
-29 0.26
-3 -0.34
-30 -0.15
-31 0.1
-32 0.16
-33 0.72
-34 0.08
-35 -0.15
-36 0.72
-37 0.28
-38 1.3
-4 -0.36
-5 -0.68
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 -0.57
-60 0.15
-63 0.37
-64 0.37
-65 0.4
-7 -0.84
-8 -0.81
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 acceptor
-1 11 acceptor
-1 12 donor
-1 14 donor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 8 cation
-4 11 12 13 33 cation
-5 9 10 19 21 26 rings
-6 11 13 24 25 32 33 rings
-6 19 20 21 22 24 25 rings
-6 23 28 30 31 34 35 rings
-6 7 8 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F7C75400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.6075
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.311
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17979607333845143850
-12202916 173 18186517739543600315
-12440610 7 17753593655832539644
-1361 2 18410299141989698775
-14068700 686 18409172086757804485
-14725015 67 18115869603110812354
-14863182 85 18263380173255593820
-15324884 4 18048349839985418410
-15419008 42 17897708891648349061
-17909252 39 18121229683609755383
-18365409 1 17984139537776111343
-18681886 176 18114761416419739140
-1979834 28 18338530697871281705
-19930381 70 18263092020074527999
-20028762 73 18337398261636222215
-20775438 99 17757800392173669829
-21033648 29 18271513282869609632
-21304303 172 17690834984460549990
-21703447 108 18192149296383140775
-22440779 20 16458332644352665769
-23559900 14 17977660914089328148
-23572383 38 18187926123865722333
-4403749 210 18264188332147321556
-4461854 278 18266476449650229499
-5104073 3 18338234851897796897
-5309563 4 18336559218031126151
-6004065 56 18192429886823246933
-7399639 24 18409728435013779797
-86090 222 18270141036169648942
-9658208 31 18270405018335263460
-9709674 26 17904483995871467341
-9777508 108 18197768015828567616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-702.74
-11.66
-7.57
-1.65
-9.95
-9.91
-0.56
--6.14
-4.15
--5.88
--2.61
--0.37
-0.07
-3.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1529.832
-
-> <PUBCHEM_SHAPE_VOLUME>
-383.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1765740.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1765740.sdf
deleted file mode 100644
index 523eae81c2b147c6c3386469fa8fb29d0b78040f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1765740.sdf
+++ /dev/null
@@ -1,407 +0,0 @@
-46215815
-  -OEChem-10052115143D
-
- 68 72  0     1  0  0  0  0  0999 V2000
-   -5.3038    2.1141    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9022    1.2887    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0116    0.3348   -1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2448   -0.5726    1.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9823   -1.4637    1.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4526   -2.4167    3.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6890    1.3938   -0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7762    0.9471   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2024   -1.1414   -2.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1384    1.7191   -0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.8975    3.2193   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5591    2.7238    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4074    3.5209   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3221    0.9188    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3695   -0.1624   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7508   -0.7724   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5732   -1.1666    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5977    1.4343   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0498   -2.1060   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8724   -2.4995   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2764   -3.0921   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7215    3.2448    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0677    0.3500    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2987    0.4285    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2265   -0.5136    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7448   -1.4357    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5528   -0.5400    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3808    0.5784    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9868   -1.6798   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6540    0.4990   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1115   -0.6232   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2680   -1.7388   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8173   -2.5106    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4212   -0.2803   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8337    1.4212   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2763    3.5989    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4411    3.7613   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4854    2.8969    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0772    3.2713   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2368    4.5963   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7026    1.0697    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4453   -0.1496    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0255    0.6976   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5149   -0.0744   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8361   -0.9343   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2151   -0.7502    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6480   -1.3528    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9742   -1.9459   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4246   -2.5384   -3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7852   -2.3572   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1181   -3.2065    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7059   -4.0091   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3355   -3.3763   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3186   -0.1922   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0568    2.7085    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4678    4.3088    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7426    3.1230    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5245    1.1552   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1914   -3.0704    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0641    1.4719    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3348   -2.5445   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5904   -2.6322   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8104   -3.3432    4.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0453   -1.5979    4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6196   -2.6962    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7175    2.3257   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1444   -0.8957   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8954   -2.0691   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 12  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 54  1  0  0  0  0
-  4 23  2  0  0  0  0
-  4 26  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 26  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 66  1  0  0  0  0
-  8 34  2  0  0  0  0
-  9 34  1  0  0  0  0
-  9 67  1  0  0  0  0
-  9 68  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 21 53  1  0  0  0  0
- 22 55  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 58  1  0  0  0  0
- 25 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 61  1  0  0  0  0
- 30 31  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 33 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46215815
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-87
-71
-63
-28
-73
-77
-65
-83
-50
-82
-75
-5
-52
-22
-39
-93
-53
-11
-58
-64
-92
-2
-23
-89
-66
-47
-49
-85
-48
-62
-29
-33
-70
-86
-79
-37
-26
-57
-31
-90
-30
-15
-74
-17
-21
-44
-35
-55
-14
-3
-19
-27
-46
-88
-72
-45
-9
-12
-36
-67
-54
-51
-81
-68
-76
-80
-34
-41
-16
-25
-10
-43
-4
-7
-8
-20
-59
-60
-18
-32
-69
-13
-61
-40
-78
-38
-56
-84
-42
-6
-24
-91
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.06
-12 0.37
-14 0.37
-15 0.3
-18 0.57
-2 -0.84
-23 0.41
-24 -0.15
-25 0.31
-26 0.72
-28 -0.15
-29 -0.15
-3 -0.73
-30 -0.15
-32 -0.15
-33 0.37
-34 0.37
-4 -0.62
-5 -0.62
-54 0.37
-58 0.15
-59 0.4
-6 -0.87
-60 0.15
-61 0.15
-62 0.15
-66 0.27
-67 0.4
-68 0.4
-7 0.3
-8 -0.71
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 donor
-1 6 donor
-1 7 donor
-1 9 donor
-3 8 9 34 cation
-4 4 5 6 26 cation
-5 7 8 30 31 34 rings
-6 15 16 17 19 20 21 rings
-6 2 10 11 12 13 14 rings
-6 27 28 29 30 31 32 rings
-6 4 5 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-134
-
-> <PUBCHEM_CONFORMER_ID>
-02C1328700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.008
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.99
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18260833704188806235
-10577160 103 18265618861024974600
-11211813 15 17095808810064120982
-11455722 242 18411689985855755802
-117089 54 17983007045490491703
-12124843 1 17968639576726376695
-13540713 5 17753600248801906553
-1361 4 18059577923773798902
-1361 87 18263350564738128511
-13673619 4 16558743507823380489
-13690498 29 18411412900615028061
-13782708 43 17060329708671571734
-13911987 19 17386007247668605525
-14251764 30 17632571652381946429
-14767858 380 18113897165191846493
-14856354 85 17561084657956590553
-14931854 50 18186791488037636271
-15021287 119 12895066345414482027
-15352257 5 17489869336526458255
-15392192 29 18272655671593062919
-15705408 1 17173210903019864046
-16994733 274 15430302642852317807
-17138139 8 18261662727888331243
-20505436 4 17975988557500307913
-208703 8 18198613531923564751
-21774942 28 13840530827407645359
-21859007 373 8286212655543432490
-22122407 14 13335034814777245798
-22440779 20 16200149838187253969
-23516275 137 18054813693057760571
-255183 451 18198050581943236973
-2838139 119 14057000542317617855
-3103668 31 17388552763332840659
-397638 26 9655584032485346975
-4258327 124 16299256616770061702
-484989 97 17751091399463727009
-504843 32 15791741822953997955
-5372103 7 15285631080560759391
-54039377 194 18339366362044219015
-563151 97 17459187378717429821
-58083652 198 13614227170761943179
-6058803 2 17610326152708839465
-6898599 12 18044931269419847381
-999808 66 16558751208783911237
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-653.99
-21.63
-3.71
-2.55
-14.27
-1.87
-2.03
--10.8
--19.51
--5.27
-0.52
--0.67
--2.41
--1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1412.81
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1765781.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1765781.sdf
deleted file mode 100644
index 655bf0e382cb1ca484431ebed618439f8e92d32a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1765781.sdf
+++ /dev/null
@@ -1,396 +0,0 @@
-52936621
-  -OEChem-10052115143D
-
- 66 70  0     1  0  0  0  0  0999 V2000
-    1.0535   -0.9941   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5700    3.2735   -1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8382    1.0411    1.0427 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -7.5487   -0.9629   -0.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3817    1.2976   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6419    2.2838   -1.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1433   -0.4212    0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2288   -3.0378    0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3213   -1.1165    0.8952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9001    0.0324    0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -6.3919   -0.0840   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9955    0.5790    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8422    2.0863    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3308    2.2777    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0623   -1.0760   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2397   -2.3341   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9687   -2.2957   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4303   -3.1208   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5036    0.8248    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1005   -0.3763    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5596    1.8082    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7531   -0.5939   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2123    1.5904    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8090    0.3895    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5953    0.1628   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7161    1.2695   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5263    0.3009   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2812    2.3695   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9498    0.2848   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4447    1.2779   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8607   -0.7734   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4115   -2.0585    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9606   -1.4005    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5114   -2.6857    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8888    0.1816    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5591   -0.9303    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5890   -0.4320   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6702    0.9095   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7781    0.2781    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0105    0.2439    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3253    2.4483    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2793    2.6235    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0956    3.1635    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9132    2.3959    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2580   -1.2581   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6142   -0.1827   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1578   -2.4541    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3165   -2.7006   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9590   -2.8622   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0045   -1.9994   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1382   -4.1271   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2037   -3.2219    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7932   -1.1767   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8277    2.7542    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4589   -1.5355   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5040    2.3693    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9097    2.1778   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1770   -0.4671    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0811    3.0024   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4848    1.3591   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3910   -2.3737    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1584   -3.4822    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8496   -1.8068    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4061    0.9207    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9540    0.1623    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7975    0.5082   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  2  0  0  0  0
-  2 28  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 57  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 32  1  0  0  0  0
-  8 34  2  0  0  0  0
-  9 33  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 63  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 54  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 55  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 25  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 58  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 32  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 35 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-52936621
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-46
-42
-55
-11
-47
-36
-28
-58
-37
-68
-21
-27
-51
-10
-49
-74
-33
-20
-53
-70
-40
-50
-38
-18
-8
-60
-64
-54
-63
-73
-39
-15
-61
-43
-56
-22
-34
-45
-44
-66
-32
-31
-25
-9
-35
-41
-19
-17
-2
-52
-24
-48
-14
-29
-23
-7
-67
-65
-72
-57
-71
-5
-30
-16
-13
-12
-1
-4
-26
-6
-62
-69
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.37
-11 0.27
-14 0.37
-15 0.27
-16 0.27
-19 0.1
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.09
-25 0.54
-26 0.12
-27 -0.15
-28 0.62
-29 -0.03
-3 -0.84
-30 -0.04
-31 0.34
-32 0.16
-33 0.41
-34 0.16
-35 0.37
-4 -0.81
-5 -0.54
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-58 0.15
-59 0.37
-6 -0.54
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-7 -0.62
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 donor
-1 8 acceptor
-1 9 donor
-3 7 9 33 cation
-5 3 10 12 13 14 rings
-5 4 15 16 17 18 rings
-6 19 20 21 22 23 24 rings
-6 6 26 27 28 29 30 rings
-6 7 8 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0327BFAD00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.506
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.048
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14764343813048837020
-10162869 55 18334010614702975670
-10554248 39 17821736073593964917
-11135926 11 17749113262514206147
-11386260 185 17095805515940581876
-11455722 242 18202562904195770863
-12013929 27 18042687385599978223
-12089408 11 18343023272924115594
-12120059 9 16702019721973674037
-12539747 91 16732979825990875156
-12592606 108 18408039607034943374
-12645989 146 18187087252048774901
-13008946 170 18190463947127575756
-13673619 4 16732990799759124460
-13782708 43 17417815084679597553
-13947947 74 9583220757610748470
-14251764 18 18411142416232241544
-14359421 15 17915163837152580831
-15461852 350 17775008994092812732
-1577012 14 18340218444146977421
-1754908 1 16415481545160909723
-1754911 235 9439399125710521994
-1768 124 18342176614622221286
-20165401 70 18339079268881773458
-21130935 74 17631740348540455006
-21315759 40 18341618113869394017
-22149856 69 16773257123139377103
-23081809 10 18340497728890703761
-23522609 53 18125475027229034737
-23569917 315 18411986870648065295
-24771293 8 18341335500678877018
-249057 25 18340499914707492457
-2747138 104 15410624678939374977
-3418910 222 15698008456749391304
-3504750 166 18196658397805673297
-397830 11 15482662520623051345
-4112364 45 15554152762704216672
-4339292 15 17203599412136623943
-437795 160 17917705816379402515
-44389302 135 18127126382620910106
-4516262 110 17897172540485881844
-4616759 239 16845300385324912331
-6201320 221 15720217389762102242
-99344 41 18341334388214035403
-9962374 69 18261390079158830688
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-673.68
-33.77
-3.19
-1.62
-8.36
-0.78
-0.39
-22.87
--2.09
--1.66
-0.39
--1.7
--0.73
--7.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1460.291
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1766529.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1766529.sdf
deleted file mode 100644
index f73ab0caa00611e842ca1c58bbd00de7e105693a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1766529.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-50997096
-  -OEChem-10052115173D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-    4.7324    4.6741    0.3344 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4702    2.8270    1.2127 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4781    3.0790   -0.9414 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3139   -0.6505   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5279   -6.7927    1.1847 O   0  5  0  0  0  0  0  0  0  0  0  0
-    0.8503   -5.0709    2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9342    1.6249   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6360    0.5893   -0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1017    3.9529    0.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7317   -0.5313   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9124   -5.6141    1.3783 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -4.0168    2.3129    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2724    0.4500   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1335    1.3349    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7392    0.4903   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6237    2.0924    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5452    1.2251   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8891   -0.0223   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7647    1.7191   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3498    3.4357    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9431    3.1088    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8782    0.8671   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7508    0.1201    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2446    3.5991    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1686    1.3846   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3517    2.7522    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8464   -1.4169   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7296    3.3186    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3792   -2.8311   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8671   -3.5602    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4581   -3.4142   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4339   -4.8722    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0252   -4.7263   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5128   -5.4553   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6522    2.7700    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4137    3.1122    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6578    0.4110   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0794   -0.4587   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9517    1.8797    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7648    0.5910    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9834   -0.3974   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9324    1.3674   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7454    0.1648   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1339    4.1832    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3918    4.6705    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6275   -0.5281    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2010   -0.1835    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0935    1.1535    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0547    0.7609   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8021   -0.9212   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4973   -1.1346   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -1.3889    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8156   -3.0837    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8526   -2.8579   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0863   -5.1798   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1847   -6.4747   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 54  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
-M  CHG  2   5  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-50997096
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-62
-45
-38
-52
-24
-55
-34
-13
-65
-61
-17
-64
-9
-47
-6
-8
-20
-21
-54
-30
-29
-59
-63
-5
-44
-18
-27
-26
-16
-72
-53
-41
-22
-73
-4
-67
-31
-32
-10
-70
-57
-51
-37
-56
-15
-60
-19
-7
-48
-25
-28
-3
-69
-68
-58
-12
-35
-43
-2
-50
-42
-33
-23
-40
-49
-74
-36
-46
-11
-39
-71
-75
-66
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 -0.87
-11 0.91
-12 0.37
-13 0.37
-14 0.3
-15 0.3
-16 0.1
-17 -0.15
-18 0.57
-2 -0.34
-20 0.16
-21 0.31
-22 0.1
-23 0.06
-24 -0.15
-25 -0.15
-26 -0.14
-27 0.51
-28 1.16
-29 -0.14
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.13
-33 -0.15
-34 -0.15
-4 -0.57
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 -0.52
-50 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.52
-7 -0.84
-8 -0.66
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 cation
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 7 cation
-1 9 acceptor
-6 19 21 22 24 25 26 rings
-6 29 30 31 32 33 34 rings
-6 7 8 12 13 14 15 rings
-6 9 16 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-030A276800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.9526
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.01
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17836898442679840984
-102385 1 18123469367332144676
-10319688 140 18341052926026885111
-10622 236 16888929890714169043
-10928967 22 17473841523837873683
-11135926 11 18341320171909300477
-11719270 70 18411692222937605160
-11763715 3 17546473092820036678
-11991303 11 17971194961807192204
-12107183 9 17768543690388097137
-12788726 201 16608308088024002882
-12969540 37 18192432965961422604
-1361 2 18412546539324736057
-13692114 37 18053933223885607360
-13785724 45 17840600197492544871
-14863182 85 18409735088288153316
-15483637 11 17545599414936157892
-15484559 13 18341615944973979774
-15927050 60 18271245036281017743
-16993438 75 17760647362047179275
-17492 89 18197780999166894717
-18365409 1 17979639266379013340
-19319366 153 18270956950843236221
-20028762 73 18343016684228116092
-20775530 9 17984694520327165199
-21703447 108 18266737991662373401
-22956985 138 18192986016426306416
-23569914 152 17399199008897721693
-25222932 49 18196372511481059223
-3103668 31 17616826864899747838
-32027 91 17906446637571702853
-3882209 13 17400323812369350863
-4461854 278 17977685408741823107
-463206 1 17327463523530119019
-4756261 7 17974542747276488274
-50080093 196 18268408270448696399
-613672 6 17547834275261782191
-6673363 416 17694228765109684974
-6679774 75 18337658781646954962
-6700243 42 16979855129848698975
-86090 222 18341343257500661660
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-635.37
-13.58
-10.16
-1.36
-32.67
-11.23
-0.13
--0.86
--0.4
--18.91
-2.59
--0.38
-2.26
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1382.191
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1774056.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1774056.sdf
deleted file mode 100644
index 7d46491f2b2ddbe84cde282a9330f00ec2055fba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1774056.sdf
+++ /dev/null
@@ -1,543 +0,0 @@
-53232451
-  -OEChem-10052115173D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-   -0.3312    4.1031    1.5063 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2109   -4.7068    2.3433 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2645    0.0263   -1.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2561    1.0251   -0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7651    2.0311    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0076   -2.1806    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7468   -0.5056   -0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5128   -0.0063   -0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9516    2.1727   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5638   -1.0727   -1.6677 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1703   -2.0657   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4162   -1.6945   -2.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6042    1.0850   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3682    2.1115    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3526    2.0449    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0002   -2.7935   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7061    3.1426    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3198    3.1162    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7410    1.1247   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7388    0.2667   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1100    1.3460    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3321   -3.6972    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6518   -3.0689    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5041   -3.8435    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1592   -0.1060   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7944    2.1453    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6529   -0.7031   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2375   -0.1243   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3548   -2.0972   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8853   -2.5171   -3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6722   -0.9506   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6454   -2.6737   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1056    2.8496    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2549    3.9736    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5800    2.1710    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2407   -4.2866    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3371   -3.1458    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8382   -1.3822   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7970    0.6395    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3412   -1.0708    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4691   -0.1824   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 26  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53232451
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-231
-202
-73
-228
-30
-47
-244
-302
-147
-273
-146
-184
-272
-290
-199
-289
-183
-102
-299
-296
-153
-177
-258
-260
-246
-288
-58
-291
-204
-83
-219
-300
-229
-297
-134
-151
-201
-194
-89
-281
-149
-186
-179
-139
-169
-294
-240
-252
-182
-301
-203
-250
-43
-271
-92
-254
-275
-71
-253
-255
-128
-130
-93
-56
-44
-268
-159
-198
-242
-18
-173
-263
-292
-157
-259
-55
-13
-269
-4
-283
-97
-208
-121
-215
-232
-129
-39
-116
-28
-284
-33
-214
-45
-267
-16
-195
-282
-298
-104
-264
-66
-172
-19
-293
-191
-230
-262
-75
-213
-100
-145
-251
-287
-62
-227
-117
-125
-261
-111
-165
-78
-122
-174
-10
-144
-276
-87
-239
-274
-84
-209
-135
-226
-224
-80
-279
-110
-14
-120
-6
-136
-150
-94
-90
-127
-278
-164
-123
-233
-115
-303
-196
-112
-222
-205
-114
-49
-34
-70
-156
-82
-277
-36
-286
-69
-206
-176
-103
-53
-216
-256
-248
-50
-48
-52
-109
-91
-64
-236
-207
-57
-95
-140
-168
-17
-133
-185
-88
-60
-266
-270
-61
-245
-285
-124
-187
-234
-189
-175
-148
-188
-132
-211
-163
-247
-142
-74
-107
-280
-85
-51
-235
-79
-113
-167
-161
-5
-40
-171
-137
-27
-65
-180
-152
-141
-304
-68
-20
-25
-166
-223
-3
-162
-54
-106
-197
-2
-108
-96
-143
-35
-238
-249
-212
-155
-41
-63
-210
-7
-99
-158
-295
-181
-200
-101
-98
-32
-243
-265
-46
-31
-77
-11
-42
-154
-26
-8
-220
-118
-12
-225
-178
-29
-67
-131
-241
-24
-119
-105
-37
-38
-15
-72
-22
-59
-217
-237
-170
-257
-192
-190
-86
-81
-160
-218
-221
-21
-193
-138
-76
-9
-126
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 0.51
-11 0.17
-13 0.41
-14 0.07
-15 0.41
-16 -0.15
-17 -0.15
-18 0.19
-19 0.37
-2 -0.19
-20 -0.33
-21 -0.15
-22 -0.15
-23 0.16
-24 0.19
-25 0.18
-26 0.48
-28 0.4
-3 -0.87
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 -0.62
-5 -0.58
-6 -0.62
-7 0.3
-8 -0.71
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 donor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-3 3 4 13 cation
-3 5 8 19 cation
-5 7 8 19 20 21 rings
-6 4 13 14 15 17 18 rings
-6 6 11 16 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-032C434300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.4028
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 18341060679460953332
-108634 29 18122636203768657822
-10906281 52 18057344965881614948
-1100329 8 18409438198805413002
-11387372 6 18121746605480062416
-114674 6 18410859893141111817
-12156800 1 17696440229528888403
-12553582 1 17910402684481251445
-12788726 201 17619647782361204113
-13009979 54 17180817250902951403
-13052359 8 18118967133782883872
-13083527 12 18193262014750138832
-13140716 1 18339655442384332227
-14787075 74 18192443970058096734
-14866123 147 18191858132229073858
-17909252 39 17416426289587197204
-19026451 147 18267573629553849339
-20567600 347 18334292093425709123
-20642791 35 17984436139384843381
-21197605 99 17695350665731483439
-21421861 104 18196098733238424753
-23558518 356 17619054470925362253
-352729 6 17983027931298818132
-392239 28 18050274883034887114
-4058900 60 18336272313973640733
-4409770 3 17831345814327918558
-70251023 43 17985566454549396783
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.65
-7.65
-5.99
-1.62
-11.62
-3.42
--0.3
--3.98
--2.08
--3.88
-3.98
--1.12
-1.72
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1051.115
-
-> <PUBCHEM_SHAPE_VOLUME>
-266
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL177688.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL177688.sdf
deleted file mode 100644
index 8453f513d26a31f1f6d2fd1701843919c77206cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL177688.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-5330387
-  -OEChem-10052115173D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    0.4980   -3.4606    0.4958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.2647   -3.8904    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5839    0.6035   -0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4786    1.1761   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4136   -0.2200   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2770    4.0252   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0615    3.2270    0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2048   -0.7529    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4208   -1.6719    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6867    1.6580   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4432    2.5525   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3199    1.4756   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0709   -3.1187    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9691    2.3814    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0989    2.9546   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9671    3.7956   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7967    1.0141    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9382   -1.5442   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7434    3.3891    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5742    2.0214    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6098   -1.8158    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7935   -2.5922   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1391   -3.1287    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3228   -3.9052   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9956   -4.1733   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4848   -1.1207   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7318   -0.7907    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9241   -1.6338   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1651   -1.3083    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5594    0.8065   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9416    0.4906    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6090   -3.1966    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3954   -3.5321   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1436    3.1749   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3518    4.6847   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3944   -0.1312   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3581    4.3613    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6346    1.9029    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9211   -1.0379    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8303   -2.3982   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0129   -4.8062    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9897   -4.7185   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6426   -5.2014   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330387
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-80
-174
-34
-31
-143
-119
-35
-199
-179
-112
-186
-148
-110
-164
-210
-113
-55
-157
-144
-123
-180
-129
-102
-46
-141
-43
-101
-175
-66
-150
-140
-51
-134
-47
-37
-24
-137
-94
-159
-149
-161
-44
-181
-160
-97
-83
-59
-25
-26
-3
-138
-19
-177
-18
-63
-185
-165
-14
-205
-126
-67
-128
-132
-111
-98
-58
-124
-168
-87
-145
-77
-209
-72
-21
-208
-5
-117
-176
-169
-200
-40
-71
-52
-156
-153
-70
-78
-142
-93
-62
-10
-207
-45
-127
-187
-194
-12
-28
-79
-57
-135
-139
-2
-99
-86
-105
-75
-195
-166
-147
-151
-54
-206
-60
-68
-170
-121
-155
-201
-115
-22
-39
-27
-120
-64
-189
-163
-30
-193
-32
-118
-107
-130
-29
-188
-192
-90
-104
-178
-20
-69
-136
-182
-9
-74
-131
-158
-133
-202
-16
-171
-191
-146
-7
-203
-190
-167
-56
-53
-183
-50
-122
-196
-38
-106
-65
-103
-88
-114
-172
-61
-197
-84
-76
-49
-152
-96
-109
-173
-23
-73
-81
-89
-184
-95
-41
-36
-154
-162
-198
-92
-125
-82
-91
-116
-17
-4
-33
-13
-8
-100
-48
-6
-108
-204
-11
-15
-42
-85
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.1
-12 -0.15
-13 0.28
-14 0.31
-15 0.16
-16 0.16
-17 0.41
-18 0.1
-19 0.16
-2 -0.68
-20 0.16
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-25 -0.15
-3 -0.87
-30 0.4
-31 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-5 -0.6
-6 -0.62
-7 -0.62
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 4 5 17 cation
-6 18 21 22 23 24 25 rings
-6 4 7 14 17 19 20 rings
-6 6 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.6953
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18124885804463979421
-1100329 8 18410856529997102615
-11014199 57 18410852166295135890
-114674 6 16973924896914928425
-12038231 1 18266459798003760134
-12553582 1 17763467618304964809
-13122387 1 16680911030796300214
-13533116 47 16399730273032552243
-13631057 29 18053670458108905772
-138480 1 16250257589283623467
-14117953 113 17906169555691992869
-14178342 30 18267854150926631232
-14251757 5 18122645863814952846
-14363568 33 15748680150005160210
-14866123 147 18268990882535116355
-14931854 50 17903915904710356607
-15110567 62 17329429957074378591
-15320467 1 17978228588845021558
-15352361 1 17548420761952333837
-15403338 16 16231393388634678731
-17492 89 18410292561762262594
-17859628 97 18121503444935829513
-19591789 44 18194405489494260537
-19930381 70 17977661244855323795
-21796203 349 17760130287267155728
-22113638 7 18265332802874767902
-221490 88 16464742204753655913
-229767 44 17906727008441131802
-23559900 14 18123460845989252996
-3882209 13 17979595157191736470
-463206 1 18263932029661994834
-532947 4 17547291103975766821
-6433294 58 17906169903547147358
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.58
-8.47
-7.73
-0.77
-0.04
-3.76
--0.02
-5.76
-1.39
-3.55
--1.49
--0.09
--0.14
--2.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1031.375
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1779202.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1779202.sdf
deleted file mode 100644
index e00d4e374cca7811dc3a0d6a0513805ec8322237..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1779202.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-53357328
-  -OEChem-10052115143D
-
- 59 64  0     0  0  0  0  0  0999 V2000
-   -8.3244   -2.4358   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5971    2.8567   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1701   -0.2982    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3261   -1.6452    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3348   -1.6242   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6841    1.2475   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6387   -0.4147    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2177    0.5402   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2153    0.5470    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7422    0.4078   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7398    0.4149    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1717    1.3593   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8483   -1.0326    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0472   -1.4464   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0422   -1.4769    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0206    0.2704    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3876    0.2043    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3210   -0.7135    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6180    1.5542   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9005    0.5350    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5675    2.6104   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5170   -1.8534    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5157   -1.8600   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1001    1.7375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1781    2.7108   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3159    0.3572   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5522   -1.0202    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4255    1.2284   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8400   -1.5683    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7193    0.6943   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9213   -0.6835   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2534   -1.2027   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1011    2.2652   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2166    0.5141    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9286    1.1025   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7785   -0.4602   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7763   -0.4530    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9245    1.1139    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0490   -0.1232   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1968    1.4066   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1944    1.4138    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0483   -0.1144    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3020   -1.8263   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9581   -1.1955   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9499   -1.2429    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2898   -1.8717    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8743   -0.7679    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1630    3.5192   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7309   -1.2815    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5375   -2.1480    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1060   -2.7771    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5388   -2.1550   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7285   -1.2926   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1047   -2.7838   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2670    3.7026   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1912   -2.6469    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2894    2.3060   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9837   -2.6449    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5655    1.3784   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 32  3  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 47  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 57  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53357328
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-12
-11
-9
-10
-3
-7
-2
-6
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.52
-10 0.27
-11 0.27
-12 -0.14
-13 0.32
-14 0.26
-15 0.26
-16 -0.14
-17 -0.15
-18 -0.33
-19 0.09
-2 -0.57
-20 -0.09
-21 -0.15
-24 0.57
-25 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.75
-30 -0.15
-31 0.07
-32 0.48
-4 0.03
-47 0.15
-48 0.15
-5 -0.56
-55 0.15
-56 0.27
-57 0.15
-58 0.15
-59 0.15
-6 0.14
-7 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 acceptor
-3 13 22 23 hydrophobe
-4 1 7 14 15 rings
-5 4 18 20 26 27 rings
-6 12 16 17 19 21 25 rings
-6 13 16 18 19 20 24 rings
-6 26 27 28 29 30 31 rings
-6 3 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-032E2B1000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.0306
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.164
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18272936003860500600
-10299344 5 18059857277051819687
-11135609 99 18339081596452796167
-11135926 11 18272643524803285343
-11315181 36 13623536744989818621
-11421498 54 17274828995665387611
-11963148 33 18409721838245836711
-12166972 35 17967817158506659669
-12236239 1 17917714591414488401
-13685833 64 18410293618798802137
-13811026 1 18410011022318409198
-14202775 3 18340772534316694422
-14849402 71 17631729499136827792
-14856354 85 16415474965513482349
-150020 25 17968087634609571709
-15142383 8 11384115245662399286
-15198563 99 16805316648315950189
-15297060 5 16630520747992940671
-15461852 350 14201402698991811571
-15840311 113 18260551156530607724
-15849732 13 17603871096457402910
-18608769 82 18410290332668798778
-18681886 176 18342166769739046816
-20028762 73 18343585131476497415
-2026 5 18261672588632556930
-21033650 10 16443338729725329445
-21049683 271 18410013264819969388
-21130935 74 18127408944160347850
-21197605 99 18342177773946496830
-21267235 1 18411982459620784165
-21792961 116 17749108863691831570
-21792965 184 18058470749613318649
-22149856 69 17988652843501380779
-23522609 53 18125191335542894384
-23569917 315 18340211787407091886
-23569943 247 17767700356079250182
-23576562 1 14707792716969674718
-2747138 104 18413669119184910185
-3178227 256 18343303682152857203
-335352 9 18335707148549577206
-3383291 50 18409446969339641394
-3633792 109 11097848571539844284
-4461854 278 17846222184971618215
-44880568 143 17095238099485033757
-4516262 110 16806751632462208644
-484989 97 18114751546162405547
-54039377 194 18411981364694124999
-57527295 17 17604137122664012529
-59682541 35 18272929444965171248
-999808 66 18261397776262783019
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-631.86
-25.15
-2.52
-0.98
-7.65
-0.74
-0
--16.3
-0.07
-0.04
-0
-1.49
--0.21
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1409.907
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1784637.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1784637.sdf
deleted file mode 100644
index e39f4c0266cb87a9c410e9f6fe757f792be54631..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1784637.sdf
+++ /dev/null
@@ -1,410 +0,0 @@
-46864270
-  -OEChem-10052115173D
-
- 75 78  0     0  0  0  0  0  0999 V2000
-   -2.3564    3.0187    0.1625 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6616    3.2194   -1.5647 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4862    2.6239    0.3508 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5877   -0.1066    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6590   -3.6902   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0247    1.8362   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3485    0.9720   -0.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9283    0.7942    0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4608   -1.4787   -0.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5801    0.6277    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3385    2.6109    0.9876 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1382    3.1548    0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4064    1.9531   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9327   -0.3254   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3444    2.0921    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8697   -0.1855    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4575    0.8378   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8210    0.9278    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1299    0.2413   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7518   -0.2702    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1627    1.0047   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8740   -1.0955   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9398    0.4314   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6511   -1.6689   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4141    2.4380   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6840   -0.9053   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0293   -2.7932   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3491   -3.0994   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3012   -2.0831   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6902   -4.4038    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5944   -2.3711    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9354   -3.6756    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9833   -4.6920    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3112   -4.0216    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5538   -1.3115    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3176    0.6373    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1544    1.8333    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3591   -0.4220    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1917    1.8712    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2000   -0.4542   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4718    2.2461   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4622    3.6823    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9609    2.9352   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9847    1.6680   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4850   -0.7589   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1495   -1.0388   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7960    2.5230    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1404    2.7977   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2903   -1.1769    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2870    0.1027    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2722    1.8100   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9288    0.2444   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4534    1.8195    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2702    1.0728    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3875   -0.3483    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2126   -1.2118    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6185   -1.7026   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1799    1.0192    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5294   -2.7081   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1799   -0.8772    3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1570   -0.8523    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0749   -1.0654   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9615   -5.2087    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2310   -5.7138    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4059   -5.0876    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5554   -3.4666    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0521   -3.7939    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3359    2.2700    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6241   -1.3738   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2070   -0.6154   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2340   -0.1778   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6661    3.4498    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7222    3.6132   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4813    4.7258    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1735    3.1024    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 60  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 41  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 61  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 37  2  0  0  0  0
- 11 39  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 72  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 53  1  0  0  0  0
- 18 54  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 55  1  0  0  0  0
- 20 56  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 57  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 58  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 59  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 63  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 35  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 34 67  1  0  0  0  0
- 35 38  3  0  0  0  0
- 36 38  1  0  0  0  0
- 36 39  2  0  0  0  0
- 37 41  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 42 73  1  0  0  0  0
- 42 74  1  0  0  0  0
- 42 75  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46864270
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-46
-36
-26
-43
-45
-13
-58
-24
-44
-66
-59
-40
-69
-54
-68
-64
-21
-39
-20
-25
-29
-49
-41
-23
-30
-19
-57
-15
-70
-55
-16
-31
-61
-52
-67
-48
-33
-53
-9
-12
-38
-8
-42
-60
-22
-63
-6
-1
-47
-28
-17
-35
-5
-7
-56
-2
-18
-65
-50
-11
-14
-34
-32
-4
-37
-62
-51
-27
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.34
-10 0.05
-11 -0.57
-12 -0.73
-13 0.27
-14 0.27
-15 0.27
-16 0.27
-17 0.41
-18 0.27
-19 -0.14
-2 -0.34
-20 0.28
-21 -0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.12
-27 0.54
-28 0.09
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.07
-32 -0.14
-33 -0.15
-34 0.14
-35 -0.07
-36 -0.13
-37 0.1
-38 -0.02
-39 0.08
-4 -0.68
-40 0.26
-41 0.71
-42 0.3
-5 -0.57
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.4
-61 0.37
-62 0.15
-63 0.15
-64 0.15
-68 0.15
-7 -0.81
-72 0.37
-8 -0.81
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 12 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 donor
-3 10 11 37 cation
-5 10 11 36 37 39 rings
-6 19 21 22 23 24 26 rings
-6 28 29 30 31 32 33 rings
-6 7 8 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02CB178E00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.507
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.974
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10055352 69 18272647995441869907
-10930396 42 16949997045983106053
-10939801 23 18342172246218007567
-11409948 8 18187936101454351467
-1200032 147 18259978285271278410
-12013929 112 14045744803440507849
-12838863 1 11169909494135066345
-131240 88 18409729578197929616
-13947947 74 18130499829985386376
-14026016 13 18411416224576212970
-14394314 77 18412538821332023461
-14919807 6 12679181584097556251
-15152005 290 18337102463281079214
-15152005 77 11170177753904180808
-15198563 99 17552339387414857334
-15419008 91 17605543363501626645
-15685185 35 18338230565883730620
-15890870 6 18410852184070740152
-16992787 43 18342455928786906705
-18393751 57 18187920647308224655
-19053607 189 18266155294093046784
-19302320 297 18113614625949937772
-19304671 126 18060702806442850134
-212700 22 8935003668227091916
-21987483 16 18041001696582261443
-22002106 203 8502378828430716780
-23522609 53 17774719745810923771
-24771293 8 18408879667850905615
-3918712 181 18337941369057312876
-44575985 191 13254529613585917579
-44575985 266 18335426781394776178
-4516262 110 18335969905542205142
-474113 269 7925912573715128363
-4760202 70 18270384050273523287
-57676310 78 8142088629084160459
-5776283 40 18341606079819651312
-6204607 403 18272937094128729297
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-795.03
-40.67
-5.59
-1.58
-0.9
-4.1
--0.36
--43.9
--19.53
-12.93
--0.67
--4.5
--0.05
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1700.023
-
-> <PUBCHEM_SHAPE_VOLUME>
-443.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1784725.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1784725.sdf
deleted file mode 100644
index 766560bc80c02ca6939588ee3b133ddf7bace7eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1784725.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-53257410
-  -OEChem-10052115143D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -3.7668   -0.1672    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8014    2.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3172   -1.9722   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4636    2.3609    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0411   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8786   -0.9266    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2038    0.0292    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8037    1.2152   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3647    1.3781    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3251   -0.6952   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5126    0.2573    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9579   -2.3032    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8321    2.1306   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4070   -2.1024   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3911    0.2308   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7071    1.7424    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2341   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1390    1.6223   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5435   -0.7648    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8940   -1.0495   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1645   -0.2265   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0753   -2.9312    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6494    3.1986   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3762   -2.5952   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4203   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3231   -3.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9796    2.3122   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8612   -1.6816   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8617   -1.6824    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2016    0.4245    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2011    0.4253   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0481   -0.8707   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53257410
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-10
-11
-4
-5
-2
-3
-8
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.43
-11 0.03
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.77
-17 -0.15
-18 -0.15
-19 0.71
-2 -0.57
-20 0.28
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.57
-4 -0.66
-6 0.03
-7 -0.01
-8 0.09
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-5 4 7 9 11 16 rings
-5 5 6 7 8 9 rings
-6 5 6 10 12 14 17 rings
-6 5 8 10 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-032CA4C200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.3439
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-41.154
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18122626042261585606
-10616163 171 18411703200841916966
-10906281 52 18189071913375735305
-10967382 1 18410856590100225510
-1100329 8 18051409866623265896
-11471102 20 18410291440738485335
-11578080 2 17097198438411924222
-12107183 9 17766570049524230793
-12236239 1 17775006812644993631
-12553582 1 18341037601625920255
-12838862 33 18267847527643617452
-13140716 1 18050277365493822106
-14178342 30 18123174728675076880
-14223421 5 18337952294709828036
-14790565 3 17905052804129391501
-15196674 1 18338517439101387173
-15442244 35 18195246603278803488
-15536298 74 18342176640016783430
-16945 1 18122061992869506080
-17492 89 18267020561682112963
-1813 80 17385730192561188261
-19591789 44 17761778764033578390
-200 152 18273210902899344105
-20645477 70 18409164407113517255
-20691752 17 17458916915983787296
-21033650 10 15430876476057746799
-21197605 99 18050576436894548499
-21267235 1 18411144606096220478
-21279426 13 18263922143079802861
-21421861 104 18188202109383735523
-21501502 16 18338801100406498552
-221490 88 18337678503509075458
-2334 1 18410855469261584236
-23366157 5 18041284258227336430
-23402539 116 18198336450106969142
-23558518 356 18189906322553039241
-23559900 14 18196363715724925354
-23566358 2 18337667516713330575
-2748010 2 18410011031462439708
-2871803 45 18409167705511081598
-335352 9 18410856594632764950
-33824 294 18409447011877525890
-34934 24 18340764948485713727
-350125 39 18410292545173126604
-42630746 31 18413388761036716054
-46194498 28 17534322712624416407
-5104073 3 18339641127147637009
-5283173 99 18042393652501495277
-5486654 2 18267590285352464908
-59755656 215 18409452488055787046
-7364860 26 18412826854981828734
-8272917 22 18412267245990932367
-9709674 26 18337958895848254275
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-409.58
-9.36
-2.89
-0.6
-11.3
-0.43
-0
-0.96
-0
--1.61
-0
--0.04
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.807
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL178737.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL178737.sdf
deleted file mode 100644
index 0041bdea2a4232e5e6da7d3402c398095225c3f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL178737.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-11248978
-  -OEChem-10052115143D
-
- 61 67  0     0  0  0  0  0  0999 V2000
-    5.5056   -3.1371   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4496    1.2182   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3408    3.7432    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9698    0.1889   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7438    1.8857   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7095    1.6184   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0218   -0.3844    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9783    2.1930   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0620   -1.8685   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4725   -2.8132   -2.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7544    1.5142    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8769    2.1513   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8011    1.3494    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1314    2.6668   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2713    1.6193    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5898    1.2923    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3882    1.5490   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5444    1.9108   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7652    0.8395   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8102    1.4670   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4207    0.9585    2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9159    0.8895    2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3821   -0.9202    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9901   -1.3673    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0973    0.7256    3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5929    0.4344   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4684   -2.1820   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1748   -2.6307   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7046    2.6278   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1729   -0.8823   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0032    0.8810   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8036   -1.4962   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6330   -3.0232   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3120   -1.8015    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4472   -4.1866    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1351   -2.9017    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6875   -4.1287    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5474    2.8980   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0767    1.2152   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8522    2.9622   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9271    3.5553   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5110    2.6075    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8720    0.9007    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7465    2.1769   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1862    0.8351    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9484    0.7228    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6013   -1.1525    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1015   -0.1701   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9919   -0.9585    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1108   -1.5945    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1484    0.4245    4.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2938   -1.9702   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4608   -2.6331   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4826   -3.4083   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9690   -2.4371   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8036    2.7741   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7596   -1.0513   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6533   -0.8669    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1137   -5.1072   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3198   -2.9029    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5520   -5.0032    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 29  2  0  0  0  0
-  4 31  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 44  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11248978
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-57
-19
-81
-11
-23
-74
-5
-70
-8
-31
-39
-49
-21
-47
-77
-76
-63
-25
-22
-78
-44
-35
-12
-46
-42
-80
-48
-64
-72
-14
-24
-52
-75
-82
-17
-79
-50
-56
-38
-73
-71
-36
-28
-83
-10
-53
-32
-45
-68
-13
-16
-27
-60
-62
-4
-69
-34
-55
-3
-6
-29
-54
-67
-37
-20
-61
-7
-41
-2
-43
-18
-51
-30
-65
-59
-33
-15
-26
-40
-66
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.56
-10 -0.57
-11 -0.15
-12 0.26
-13 -0.14
-14 0.3
-15 0.44
-17 -0.05
-18 -0.3
-19 0.69
-2 -0.57
-20 0.06
-21 -0.15
-22 -0.15
-23 0.3
-24 0.3
-25 -0.15
-26 0.06
-27 0.28
-28 0.28
-29 0.62
-3 -0.57
-30 -0.2
-31 0.62
-32 0.08
-33 0.14
-34 -0.18
-35 -0.11
-36 -0.15
-37 -0.15
-4 -0.57
-44 0.15
-45 0.15
-46 0.15
-5 0.05
-51 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.66
-60 0.15
-61 0.15
-7 -0.66
-8 -0.49
-9 0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 8 donor
-3 9 10 33 cation
-5 5 11 16 17 18 rings
-5 8 20 26 29 31 rings
-5 9 10 30 32 33 rings
-6 1 7 23 24 27 28 rings
-6 11 13 16 21 22 25 rings
-6 9 33 34 35 36 37 rings
-7 5 6 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00ABA55200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.4461
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.296
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 16693867744827691662
-10369192 42 13695879086326392474
-10928967 22 17771632518681051542
-11135609 12 18261680383987084531
-11621639 254 17540569089743044628
-117089 54 18118130405482580611
-11796584 16 18060422426065881524
-12156800 1 16518826829837229331
-12633257 1 16485866880675477143
-13583140 156 17845927567146827312
-13636023 51 17987784324259236624
-13782708 43 17131258182289562765
-14910302 57 18271226283789158168
-15406563 228 18041005076968975334
-17909252 39 17829337130626177408
-18603816 31 17987779844449565886
-19309040 13 17099227157529751812
-19315092 285 16197312213160961111
-19958102 18 18336255769743396493
-20775530 9 18413109464051958410
-23559900 14 18272357715835632144
-249057 3 18336546014980080108
-3383291 50 18410852158042934739
-4073 2 18338514244405822504
-44062 13 18410857672257858966
-463206 1 18336266756633300724
-513202 73 18262248823515742043
-5265222 85 18341048514948012629
-56638632 33 17983844602239668298
-5912855 24 18192725663629785125
-6437827 68 18341049636071503742
-70251023 43 17400076869758089103
-7970288 3 17689440803105502975
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-708.08
-13.01
-4.87
-2.22
-14.47
-3.95
--1.4
-4.9
-4.55
--2.8
-0.14
--0.47
-0.03
-0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1596.558
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1802358.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1802358.sdf
deleted file mode 100644
index c0c5e1d775256588410c3df1f5fdf37af23cc8b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1802358.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-135398522
-  -OEChem-10052115143D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -3.1998   -1.9194    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6782   -1.9547   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7779    4.5429    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3306    2.7883    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2981    0.6419    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9476    1.0458    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0773    1.2034   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0214   -0.8428    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8656   -0.8630   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1143    0.1783    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1378    2.3028   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2048    2.2018    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9398    1.1829   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8493    0.1369   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1876    1.4342    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2510   -2.6195    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0959    3.3737    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3401   -0.7502   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4422   -1.3641   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2799   -1.5250    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4840   -2.7528   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3219   -2.9137    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4239   -3.5276   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4624    0.1744    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5976    3.2886    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9089    1.9818   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5158    0.1171   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1122   -2.7167    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8924   -3.6221    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2113    3.2791    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2031    1.1018    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2747   -0.7719   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4251   -1.0988    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3422   -3.2310   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5018   -3.5183    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4577   -4.6090   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135398522
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-56
-27
-39
-51
-14
-25
-11
-7
-28
-42
-5
-17
-44
-63
-18
-9
-58
-23
-57
-8
-15
-29
-2
-33
-22
-43
-64
-13
-50
-32
-35
-40
-10
-34
-21
-38
-24
-47
-36
-45
-41
-3
-52
-4
-30
-46
-16
-19
-31
-62
-61
-12
-6
-54
-37
-55
-65
-20
-49
-59
-53
-26
-48
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 -0.15
-11 -0.18
-12 0.19
-13 -0.15
-14 -0.15
-15 0.56
-16 0.56
-17 0.62
-18 0.1
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.57
-30 0.37
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.49
-5 -0.55
-6 -0.62
-7 0.03
-8 0.08
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 1 2 8 9 16 rings
-5 4 6 12 15 17 rings
-6 18 19 20 21 22 23 rings
-6 7 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812047A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.9969
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.866
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17908706125160180398
-10928967 22 18342190963316874774
-114674 6 18262517129663579314
-11719270 70 18123459742605359368
-12107183 9 18199204923055162953
-12363563 72 18340491071253181430
-12506688 2 18410575067773554944
-12553582 1 18265051319218348312
-12788726 201 17833824971854664120
-13402501 40 18116433832827259923
-13533116 47 18269558415772023859
-1361 2 17833549381601139395
-138480 1 18411139164451511440
-13911987 19 17902533793379216092
-13989917 61 18050291667788983819
-14251757 5 18047190743716902820
-14363568 33 18194139605454692626
-14659021 117 17760637080475844994
-14767858 380 18264227914812900124
-14863182 85 18193278722521567028
-14866123 147 17764589815929204657
-14916288 52 18338517426237759730
-14931854 50 18044091263382984031
-14932701 244 13481708656393953707
-14950920 106 13829263019651705206
-15352361 1 18411136892361272166
-15422964 175 18411689976964945960
-15635459 17 18262234559575456147
-17492 89 18340768242963103967
-17859628 70 18195253444982396929
-17859628 97 16464740435047476712
-19930381 70 18337951315536711235
-20028762 73 17768247173939497718
-20291156 8 18341049614607047646
-20645477 70 18119519080088056601
-20693207 138 18187357753378633101
-20775530 9 18335143050874802906
-21133410 171 17396649326431304259
-21133410 32 16373582499033331794
-21197605 99 17327466225023403131
-21279426 13 18262223457918413605
-21315759 227 18260819423438462106
-221357 26 18335419058664347751
-221490 88 18409167739965674476
-22849339 104 17549280137716137492
-23379529 103 17911530796439430238
-23559900 14 18336252535633210325
-23845131 108 16758586652811981201
-26353 1 17531253799082086956
-3117164 225 18340225024537541865
-314173 41 18410294683533901772
-3421961 26 18341049709033226144
-3729539 64 17828188910385980295
-3737641 26 18339378412878172752
-4280585 95 18117548540740308594
-46194498 28 17676772088390300005
-463206 1 18336271145425648370
-5309563 4 18413109454702336231
-5486654 36 18338812117161188969
-613672 6 18267003008329596122
-6433294 58 18265895950254636791
-6669772 16 17910405210281458740
-7987 15 17824282590005859187
-9709674 26 18334851775193932537
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.78
-9.56
-5.01
-0.99
-0.32
-2.71
--0.12
--10.14
--1.84
-2.23
-0.73
--0.83
--0.28
-1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-987.414
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1807446.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1807446.sdf
deleted file mode 100644
index 0bfc485d365a430992cc8d9d2808df58a9bcd96d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1807446.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-10048045
-  -OEChem-10052115143D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-   -6.4734    0.2372    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2840   -1.5546    2.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1389   -1.2406   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8247    1.4370   -0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3311   -1.4613   -1.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0295   -0.3490   -1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6013   -2.1011   -2.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9949   -2.3842    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4408   -3.7682    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9212   -3.2349    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4361    0.0192    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4626    1.0773    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1165    0.7605    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8754    2.4096    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1641    1.7711   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9341   -0.3038   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5963    3.1080   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9141    0.0602    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9424    3.4248    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3339    0.2800   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9388   -0.9160    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5527   -1.8442   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9253    1.2376    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6187    4.2157   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1697   -0.9786    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4109   -0.3261    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5282   -1.5118   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3542    0.3289   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5586   -0.4072    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5124    0.9380   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7168    0.2021    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6936    0.8747   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9759   -2.2280   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0440   -4.5236   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3729   -3.8927   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1752   -3.0013    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8478   -3.6302    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3147   -1.3716   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7806   -0.2699    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9203    2.6764    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2811    4.4573    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1695    2.1046    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0404   -2.7393   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7746    1.2205    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9960    2.1619    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0170    1.2728    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1193    5.1844   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9293    4.2922    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0473    4.0491   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1710   -1.9827   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4575    0.4028   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6045   -0.9236    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4948    1.4621   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6368    0.1531    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5954    1.3490   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 41  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10048045
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-11
-52
-46
-8
-49
-38
-53
-22
-12
-43
-30
-19
-50
-24
-47
-42
-39
-4
-41
-26
-45
-7
-5
-14
-31
-44
-21
-40
-37
-51
-13
-6
-36
-18
-27
-33
-16
-48
-34
-28
-29
-23
-32
-15
-25
-35
-10
-3
-20
-17
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.57
-10 -0.2
-11 0.54
-12 0.09
-13 -0.15
-14 -0.15
-15 0.1
-16 -0.24
-17 -0.14
-18 -0.18
-19 -0.15
-2 -0.57
-20 0.58
-21 -0.09
-22 -0.3
-23 0.18
-24 0.14
-25 0.57
-26 0.09
-27 0.6
-28 -0.15
-29 -0.15
-3 -0.58
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.1
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.4
-43 0.15
-5 0.51
-50 0.06
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.66
-7 -0.65
-8 0.05
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-3 4 6 20 cation
-3 6 7 27 cation
-5 5 16 18 21 22 rings
-6 12 13 14 15 17 19 rings
-6 26 28 29 30 31 32 rings
-6 5 6 7 16 20 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0099522D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.3339
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18342453707924590288
-10794284 68 18124605425126085310
-10815517 723 17487889215191257535
-11200772 48 9583523135348471277
-11646440 116 16989127569540939112
-12107698 1 18334575758688612928
-12144600 37 18341337687324172366
-12596602 18 17895473614156989544
-128238 76 18409451422534437662
-13761468 95 12319470835768838971
-13914758 101 10231764396480853094
-14068700 675 18115026424016159735
-14294032 229 17917423259466728534
-14394314 77 18260551096327017521
-1454969 45 18343858922851356125
-14659021 117 18261114089171842723
-14856354 85 18341611581034733623
-15328829 1 18188212117026657734
-15685185 35 17680160852933961748
-15728490 51 18260550056232872546
-18608769 82 18343582966807159594
-19315958 150 17845104974442068817
-19377110 9 18114177515240417026
-19611394 137 18411703205126036376
-20511986 3 17168984474853534761
-21133410 52 17840019972775120615
-21458453 9 18342457096864816529
-21781051 124 18059582369576665766
-21796203 349 17976853044406912523
-22956985 138 17903639928156973321
-23559900 14 17764320435648562575
-23569914 152 12688973782133896562
-38570 142 13326855522060767439
-4073 2 18340489954804452875
-4144715 1 18196096538694362632
-4403749 210 18271796935024570815
-4461854 278 18058181694520873631
-4625314 4 18335421240412483324
-550186 72 18411134706075966332
-6673363 416 18338529633548477372
-9953998 17 18272373066586110409
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-621.9
-19.87
-3.94
-1.51
-16.37
-1.24
--0.31
--4.87
-6.37
--9.43
-0
-1.05
--0.88
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1373.422
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1813632.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1813632.sdf
deleted file mode 100644
index 7c4c80dffa9be52214431b9892776a59d882619b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1813632.sdf
+++ /dev/null
@@ -1,424 +0,0 @@
-53357848
-  -OEChem-10052115173D
-
- 58 63  0     0  0  0  0  0  0999 V2000
-   -7.3752    3.1268   -0.6853 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4700   -1.1967   -2.0620 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6308    3.3614    1.3421 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6103   -0.0794    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3645    0.5567   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1753   -2.0160   -2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2305   -0.8292   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8626   -1.0830    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8191    3.6933   -1.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1221    2.0284   -0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4062    1.5129   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5948    0.8232    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7051   -0.5097    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7062    2.7851   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0537    1.1566   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7304    1.5829   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0181   -1.7498   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1145    0.2602    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8774   -0.5586   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4703   -0.8271    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2723   -0.3243    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8764   -1.5947   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6408   -0.7152    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7079   -2.1394   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5904   -1.6368   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5461   -2.9789   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3324   -1.1418   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0983   -0.2608    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7036   -0.8905   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4696   -0.0095    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9329   -3.1800   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4766    0.1818    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6027    1.3859    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9836   -2.8853    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7480   -2.0056    2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5574    3.2298   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9194   -3.0907    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3268    1.2293    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4528    2.4333    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8148    2.3550    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7566    1.3151    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9272   -1.4522   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5063    0.1195    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7417   -2.3191    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9541   -3.8596   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3702   -0.8255    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0360   -1.5817   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5158   -0.0110    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3263   -4.1899   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9060    0.4305    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9114   -0.6589   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5638    1.4679    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1164   -3.7302   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6976   -2.1657    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7898    3.9114   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0026   -4.0954    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3861    1.1728    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0576    3.3045    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 25  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 36  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 36  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 22  2  0  0  0  0
- 13 23  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  2  0  0  0  0
- 18 32  2  0  0  0  0
- 18 33  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 29  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 35  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 31  2  0  0  0  0
- 24 44  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 48  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 51  1  0  0  0  0
- 33 39  2  0  0  0  0
- 33 52  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 53  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 54  1  0  0  0  0
- 36 55  1  0  0  0  0
- 37 56  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 57  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53357848
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-92
-113
-7
-105
-84
-60
-59
-26
-102
-81
-47
-57
-38
-100
-71
-54
-91
-39
-104
-30
-53
-103
-31
-80
-108
-15
-82
-109
-70
-6
-101
-28
-112
-97
-94
-8
-58
-107
-42
-45
-33
-32
-56
-75
-93
-86
-77
-62
-68
-18
-44
-27
-67
-96
-23
-46
-64
-34
-66
-111
-89
-22
-74
-21
-35
-85
-13
-17
-24
-73
-72
-95
-98
-52
-106
-83
-2
-40
-3
-65
-48
-87
-25
-36
-41
-49
-43
-99
-55
-69
-50
-61
-20
-19
-37
-12
-51
-10
-90
-63
-4
-11
-14
-110
-78
-16
-29
-9
-79
-76
-5
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.08
-10 -0.62
-12 -0.05
-13 0.05
-14 0.3
-15 0.39
-16 -0.11
-17 0.03
-18 0.12
-19 0.62
-2 -0.19
-20 0.12
-21 0.08
-22 -0.15
-23 -0.15
-24 -0.04
-25 0.62
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.19
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.47
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.17
-40 0.19
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.57
-7 -0.29
-8 -0.55
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-1 9 acceptor
-3 9 10 36 cation
-5 1 11 12 14 16 rings
-6 13 22 23 34 35 37 rings
-6 18 32 33 38 39 40 rings
-6 20 21 27 28 29 30 rings
-6 7 17 19 24 26 31 rings
-6 9 10 11 14 15 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-032E2D1800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-135.5324
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18410573968087821566
-10055352 69 18201154472834457472
-10391435 84 18259983760974382405
-10677351 14 18273213080194907111
-11135926 11 16845293821697161054
-12098696 120 18131350826689929184
-12758862 11 18408609137226201627
-13008946 282 15068918502994628790
-131240 88 18343015636926594064
-13782708 43 18411706465513336931
-13811026 1 18409167710407266680
-14040221 97 18131636711495753454
-150020 25 18340208492295743846
-15183329 4 16558744594560700577
-15419008 91 18334571296248754021
-15538507 19 18118970428546221827
-17686467 74 18334576867417402833
-19304144 158 18411417280737501237
-19611394 137 18408611361855619777
-21033648 29 18040998424006650006
-21130935 74 18187083902133065666
-24771293 8 17822012003857359012
-2851757 15 18410292511219427482
-3418910 222 18335433377700665324
-397830 11 18411142428463535399
-4073 2 18335987459253040499
-4149490 64 18410011023437651146
-4169191 19 17561368374615605227
-4403749 210 18410290303464163431
-44280117 145 18341050800862144223
-4918590 53 18339932528105069833
-5080951 261 17385997408394844319
-5109719 28 18342179968764481962
-5265222 85 18413668019900713279
-9663363 56 18259986003701964491
-9953998 17 18334863780207793153
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-774.95
-33.22
-4.2
-1.58
-39.81
-1.4
-0.39
-12.51
-10.96
--2.22
--0.27
--1.27
--0.48
-7.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1730.807
-
-> <PUBCHEM_SHAPE_VOLUME>
-417.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1822792.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1822792.sdf
deleted file mode 100644
index 509beb84f06d64b77f50fd72a7696107b7b84209..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1822792.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-44137946
-  -OEChem-10052115173D
-
- 60 64  0     1  0  0  0  0  0999 V2000
-   -4.9171   -0.2816    0.5789 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6236    3.7743    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2796    4.2111   -2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9795   -0.4806   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1570   -0.1453    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9641   -2.3040    2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9478    1.1044    0.9115 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.0153   -1.5546    1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3534   -2.0092   -1.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3262    2.1077    0.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3365    2.7377    1.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9799    2.7604   -0.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7880    1.4045    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1062    2.9060   -1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7924    5.0783   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9264    5.2188   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6932    1.4459    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9057   -2.1365    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5140   -2.5038    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6107   -1.9399    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7090   -3.2795   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1139   -2.9043   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9422   -1.8159    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8154   -2.2434    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0262   -3.4761   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2884   -2.4256   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3560   -3.9841   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7171   -0.7435    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6363   -3.6178   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7986   -0.3013   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6035    0.8004    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0719   -0.9615   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9392    0.9424    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2867    1.9345    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6501    2.6820    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0333    2.9063   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8584    1.3737    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7016    0.6300   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0442    2.7636   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3885    2.1741   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5036    5.8147    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8524    5.2258   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0785    6.1967   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8630    5.1152   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8796    0.8374    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4310    2.5027    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5927    1.2843    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9015   -1.4843    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4553   -1.3350    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1169   -3.0866   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2227   -4.0863   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0482   -4.8973   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4642   -0.2571    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2782   -4.2536   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8916   -0.6764   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6391    0.3317   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3370    2.2170    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3184    2.0376    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0068    2.7640    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5890    3.6686    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 32  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 34  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 28  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 35 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44137946
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-13
-15
-38
-74
-54
-5
-52
-11
-35
-17
-19
-64
-24
-8
-47
-27
-31
-26
-43
-69
-28
-34
-58
-36
-4
-39
-33
-2
-75
-18
-9
-14
-37
-77
-42
-12
-72
-79
-30
-53
-59
-23
-51
-48
-45
-10
-40
-70
-61
-32
-7
-81
-63
-62
-6
-67
-41
-73
-29
-3
-56
-80
-50
-16
-25
-20
-21
-49
-68
-65
-60
-22
-71
-78
-57
-55
-46
-66
-76
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 1.58
-10 0.31
-11 -0.71
-12 0.28
-13 0.36
-14 0.28
-15 0.28
-16 0.28
-17 0.36
-18 0.2
-19 0.09
-2 -0.56
-20 -0.15
-21 0.03
-22 -0.15
-23 0.09
-24 0.4
-25 -0.15
-26 0.34
-27 -0.18
-28 -0.15
-29 -0.18
-3 -0.56
-30 0.05
-31 -0.05
-32 0.16
-33 -0.3
-34 0.14
-35 0.26
-4 -0.65
-48 0.42
-49 0.15
-5 -0.65
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.57
-7 -0.85
-8 -0.76
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-1 8 donor
-1 9 acceptor
-5 10 11 31 33 34 rings
-6 18 19 20 21 22 25 rings
-6 2 3 12 14 15 16 rings
-6 9 23 26 28 30 32 rings
-7 19 21 23 24 26 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A17DDA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.9064
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.846
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10087517 78 18266174114254141336
-10556698 54 18054797173832123716
-10815517 723 18264204893409001956
-10842077 115 17827347796084875916
-11621639 148 18337680832172270947
-133061 13 18336261224167336820
-14068700 686 18338798910174183501
-14739800 52 18260545572060558930
-15219462 58 17605854525023943883
-15320291 9 18048876290937753012
-15604295 49 17840302557019769912
-15721738 15 16894536274528803540
-15961568 22 18337390551642372731
-15968369 153 18339938107167197813
-15975801 100 18261939817767158552
-16067690 210 18115577300821956600
-16992787 43 18337660925099834389
-16992828 155 18268704086093673172
-17899979 19 18335695088255354621
-19309040 13 16557929830495620657
-20764821 26 18120660381283919068
-21033648 144 18411136939664142655
-21315764 268 18339364067566461626
-21458453 9 17179440719113377401
-21857420 4 15594955234935373012
-21859007 373 18413111671970714166
-22121540 332 18411428289476984398
-24771293 8 18412270558444302891
-25019877 29 17272589462389699967
-354706 35 18120908664769554308
-4371632 12 17830719977374048853
-4394409 98 14596272911897265485
-46194498 28 17916876694486883431
-469060 322 17385998524621747663
-50677037 204 17692802010378188384
-57527306 92 18042675286175639539
-653340 110 18335139752345408964
-6608658 132 18266724969195106918
-9982175 69 18044922498658675453
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-669.88
-13.6
-7.29
-1.88
-17.03
-6.36
--0.12
-11.82
-4.31
--4.12
--3.79
--0.91
-0.35
-3.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1447.113
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1823221.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1823221.sdf
deleted file mode 100644
index 03f7d7ece1bc777c15a1d8f75e085f56e4d3b5f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1823221.sdf
+++ /dev/null
@@ -1,324 +0,0 @@
-49806721
-  -OEChem-10052115173D
-
- 64 69  0     0  0  0  0  0  0999 V2000
-   -8.7469   -2.0717    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5205    2.6219    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1381   -0.5326    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4067    0.2896    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7785   -1.7522   -0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7421   -1.0214   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5891   -0.3039   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2455   -1.4380   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5984    0.2919    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4921   -0.1730   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0917    0.0716    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9812   -0.4077   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2690   -0.2447   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0369    0.5753    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1925   -1.4093   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2835   -1.0065    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6699   -0.9478   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7098    1.0979    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1213   -0.4765   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0971    0.3577    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5854    1.8863    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0079   -2.3766    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0196   -2.2116   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1596    1.4545    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2179    2.1498    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5236    0.3487    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9217   -0.9880   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5430    3.0312    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5220    1.3431    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2655   -1.3788   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1500    3.3600   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8700    0.9669    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2340   -0.3744    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6185   -0.7315   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9227    0.7150   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7924    1.3567    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0649    0.0509    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6867    0.8800   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8773   -0.7690   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8931   -0.9504    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7111    0.7555    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5236   -0.0452   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7736   -1.4828   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5285   -2.0856   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9893   -1.0776   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1297   -0.4558    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6813   -1.4112    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4939   -1.4969   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1475   -1.8467    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0041   -2.7961    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7026   -3.2250    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0074   -2.6253   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1685   -1.5625   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7139   -3.0546   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1236    3.1803    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7634   -2.7605   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3390    2.8299    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0345    3.9265    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2590    2.3947    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5359   -2.4285   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3700    3.6019   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8120    4.2277   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7391    2.5323   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6291    1.7447    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 56  1  0  0  0  0
-  6 34  3  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 59  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 31 62  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 64  1  0  0  0  0
- 33 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49806721
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-8
-7
-3
-5
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.52
-10 0.27
-11 0.37
-12 0.37
-13 -0.14
-14 0.1
-15 0.26
-16 0.26
-17 -0.33
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.09
-21 -0.14
-24 0.57
-25 -0.15
-27 -0.15
-28 0.14
-29 -0.15
-3 -0.75
-30 -0.15
-32 -0.15
-33 0.07
-34 0.48
-4 -0.84
-48 0.15
-5 0.03
-55 0.15
-56 0.27
-59 0.15
-6 -0.56
-60 0.15
-64 0.15
-7 0.21
-8 0.32
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 31 hydrophobe
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 8 22 23 hydrophobe
-4 1 7 15 16 rings
-5 5 17 20 26 27 rings
-6 13 14 18 19 21 25 rings
-6 26 27 29 30 32 33 rings
-6 3 4 9 10 11 12 rings
-6 8 13 17 18 20 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F7FD8100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.6951
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.317
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18121780521834321875
-10076449 9 18411139134133415765
-10299344 5 17917712418097596559
-11135609 99 18340208608909259631
-11135926 11 18272923917363984303
-11421498 54 17203052876424997707
-11578080 2 17025420098467570876
-12236239 1 17917996075149529465
-13631057 29 18410011005566282409
-13811026 1 18408606963234238499
-14150022 121 17560809780133946225
-14251764 18 18060702810167883993
-14394314 77 18340211787396172433
-1454969 45 18342176674202682487
-14849402 71 17846215626086902888
-15131766 46 14618511333580626882
-15297060 5 16630525163673072951
-15347591 1 18119243961462652726
-15419008 47 17603297168256967277
-15840311 113 18261958544309586308
-16087824 20 18339078182766562213
-17492 89 18122905330814839667
-18335252 98 18201440251532273302
-18608769 82 18411416223980172235
-21236236 1 18338797818993877800
-21267235 1 18412545413800548972
-21792961 116 17821727221581841251
-22149856 69 17988652843506655595
-22311459 1 18411699889786161046
-23522609 53 18127722432895537320
-23559900 14 18264202676546624104
-23569917 315 18339366263012739838
-2747138 104 18409452509361766785
-3178227 256 18412829109280568091
-335352 9 18410015455726985230
-3383291 50 18409728465901984322
-350125 39 18413670201358711488
-3552219 110 17988934392068048961
-4325135 7 18343582936536640910
-4461854 278 17989211468771798055
-5104073 3 18265894657996813824
-54039377 194 18411700988928238279
-57527295 17 17896580844747935067
-59682541 35 18343017817835745002
-5969126 39 18335698326513217181
-6691757 9 15985105237525967823
-9962374 69 18341324595387406964
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.04
-25.4
-2.68
-0.99
-1.28
-1.61
-0.06
--12.46
--0.83
-1.15
-0.28
-1.41
--0.17
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1481.748
-
-> <PUBCHEM_SHAPE_VOLUME>
-357.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1825138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1825138.sdf
deleted file mode 100644
index c91c1dc5f471ae15d36cc176036e25d59a4aada2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1825138.sdf
+++ /dev/null
@@ -1,471 +0,0 @@
-11597571
-  -OEChem-10052115173D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-   -3.2423    0.9068   -2.3851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9813   -2.0040    1.8814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5471    2.5913   -1.7054 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2018   -1.4748    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5444   -0.6226   -0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3586    1.3419    1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0318   -1.4574   -1.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2071    1.5400    1.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4643    1.0582    1.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0009   -0.4285   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6321   -0.9414    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4589    0.9963   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7403    0.1112    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5771    1.9376    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6117   -0.0259   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3979   -0.5047   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7178   -1.3815   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1407   -0.1298    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0617   -1.0095    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9534    1.1231    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1486   -0.6170    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0822   -1.4326   -0.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2306    0.6568    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2121   -0.4614   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5786   -2.8513   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3481    0.6319   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1166   -0.6608    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3966    1.5322   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1650    0.2397    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3050    1.3361    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3808   -1.0816   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6500   -1.2844    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0915   -1.8179    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8001    1.4402   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4526    0.9221   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7561    0.3252    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3536   -0.2917    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0718    2.8603   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5857    2.2290    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4290    2.0082    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8796    0.6652    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0539   -1.9698   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1496   -2.0071   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7393    1.8722    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4833   -1.1941   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4907   -2.8740   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7093   -3.4604    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8084   -3.3913   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8813    0.1015    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0134    0.3474    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5007    1.9976    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1210    2.0373    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 20  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 50  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11597571
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-117
-16
-337
-21
-51
-102
-57
-157
-449
-408
-354
-30
-114
-302
-662
-482
-191
-556
-288
-385
-58
-271
-414
-34
-257
-245
-439
-547
-196
-475
-554
-49
-670
-189
-5
-588
-605
-368
-41
-10
-197
-186
-158
-424
-64
-170
-433
-56
-127
-85
-529
-372
-24
-500
-231
-44
-144
-130
-381
-262
-397
-456
-373
-155
-660
-78
-519
-65
-553
-326
-77
-353
-587
-35
-504
-28
-183
-672
-135
-133
-9
-80
-289
-84
-521
-612
-481
-583
-518
-452
-69
-201
-604
-22
-124
-228
-544
-18
-268
-4
-237
-112
-142
-6
-451
-502
-220
-199
-379
-389
-159
-371
-118
-73
-79
-620
-90
-36
-11
-594
-63
-338
-40
-134
-516
-187
-54
-581
-607
-436
-38
-176
-258
-42
-619
-599
-7
-47
-241
-614
-137
-20
-55
-128
-428
-141
-8
-37
-110
-46
-32
-384
-167
-652
-50
-66
-95
-2
-227
-248
-348
-19
-238
-3
-212
-96
-82
-1
-252
-109
-412
-305
-74
-160
-98
-565
-520
-71
-401
-297
-123
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.26
-13 0.27
-14 0.27
-15 -0.3
-16 -0.05
-17 0.14
-18 0.05
-19 -0.15
-2 -0.18
-20 0.16
-21 0.08
-22 0.42
-23 0.41
-24 -0.14
-26 0.18
-27 0.18
-28 0.19
-29 -0.15
-3 -0.19
-30 -0.15
-4 -0.36
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-49 0.15
-5 0.31
-50 0.4
-51 0.4
-52 0.15
-6 -0.9
-7 -0.71
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 cation
-1 9 donor
-5 5 7 15 16 17 rings
-6 24 26 27 28 29 30 rings
-6 6 10 11 12 13 14 rings
-6 8 18 19 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B0F70300000075
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.7193
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18409732817040990473
-10835480 77 18273494576609224964
-10906281 52 17631751424986447222
-11135926 11 17846503599623256806
-11475781 23 18336547097285289924
-11646440 116 14273453682932568428
-11719270 70 18131069325500783934
-12166972 35 13118006604116886070
-12236239 1 17675926504045954954
-12516196 113 17203612592367881770
-12788726 201 17488464066493098627
-13533116 47 17967810519310042354
-13914758 101 17821727196418634072
-14251752 14 18040997319303002752
-14840074 17 16630529522410061852
-14849402 71 15936989538371739180
-14856354 85 17095531720898301707
-15021287 119 14634871959085799423
-15183329 4 13190337976908293146
-15276724 80 17560246812510018689
-1577012 14 15502385516909851702
-18608769 82 18335708286574064155
-19377110 9 16008742515653415809
-20511986 3 18410567384309417926
-21130935 74 17313101960752732138
-21315759 40 15285365041490697283
-21424621 283 17676489432213290280
-21756936 100 16588020200226552661
-21859007 373 18187919539417301860
-23081809 10 16298674953486077230
-23198884 109 16588029021788627001
-23536379 177 17385725789945467786
-23559900 14 17846491582119737088
-24771293 8 15913318135932272418
-24771750 20 17910681187051248352
-249057 25 16009039414037327119
-3009799 131 18202280286240619272
-3383291 50 12468636144980757272
-4098825 35 18261115213583173533
-4169191 19 17632013169368892432
-4325135 7 16559031584924324228
-4760202 170 16558459812333235433
-49967989 163 13973670780768103773
-504579 68 15051733092579817240
-5104073 3 13768507417447163372
-5283173 99 18408882902204177188
-59755656 520 13551197697175866289
-6328613 192 15626216948888682344
-7226269 152 18413669102083876331
-9996256 80 12468361271062195344
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-583.08
-20.69
-2.14
-1.79
-22.81
-0.13
-0.21
--5.27
--1.78
--2.37
-0.37
--0.44
--0.14
-2.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1247.956
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1835870.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1835870.sdf
deleted file mode 100644
index 0de41f4df6f24613d1444e07000f02a810158b0d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1835870.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-11604142
-  -OEChem-10052115173D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-    9.0404   -2.0257    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6527   -0.5216   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8113    2.4189    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8960    0.2823    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1379    2.1969    0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2091    0.0148    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2906    1.1152    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9996   -1.4992    0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2118   -0.3222    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7841    1.3221   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5649   -0.2115   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9400    0.9302    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0650    0.0673   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4412    1.2113    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2954   -0.6307    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9379   -1.7207   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2978    1.6137   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7957   -0.8500    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4465   -1.9153   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7861    2.7995   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4510    0.6940    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5796    3.0674   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9148    0.9616    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4301    2.1485   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9465    1.5859    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9403    1.1578    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6676   -1.3008    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7283   -2.3099   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1906   -3.6208   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4115   -2.7865    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5565   -3.8723   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7641   -1.1834    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2617    2.1686   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0415    0.5851   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6502   -1.1391   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2959    0.8258    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4414    1.8040    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5728   -0.8124   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6476    0.1926   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2879    2.1409    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9758    0.4107    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8653   -1.4620    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2045    0.2858    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5741   -1.6357   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4882   -2.6095   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2789    0.0101    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2677   -0.9916    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6608   -2.8414   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9184   -1.0916   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4357    3.5250   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8317   -0.2335    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9684    3.9953   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5405    0.2366    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0037    3.4171   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8291    0.2560    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8373    1.9677    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6581   -2.1419   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4884   -4.4455   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4856   -2.9286    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9395   -4.8860   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 54  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 55  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 51  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11604142
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-2
-40
-31
-14
-43
-20
-4
-45
-11
-37
-41
-16
-6
-42
-23
-24
-17
-35
-25
-38
-49
-33
-5
-32
-26
-50
-36
-10
-13
-19
-44
-30
-9
-28
-12
-3
-52
-34
-21
-48
-51
-18
-29
-39
-22
-46
-8
-7
-27
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.56
-10 0.14
-15 0.27
-16 0.27
-17 -0.14
-18 0.28
-19 0.28
-2 -0.81
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.1
-25 0.6
-26 0.27
-27 0.29
-28 -0.15
-29 -0.15
-3 -0.58
-30 0.16
-31 -0.15
-4 -0.71
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 0.59
-60 0.15
-7 -0.88
-8 -0.62
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 7 donor
-1 8 acceptor
-4 3 4 5 25 cation
-4 5 6 7 26 cation
-5 4 5 6 25 26 rings
-6 1 2 15 16 18 19 rings
-6 17 20 21 22 23 24 rings
-6 8 27 28 29 30 31 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B110AE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.8548
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.075
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18334011709904416490
-10258705 36 18128826240445385350
-10391435 84 18341041960896250320
-10669705 251 18272656736212644222
-10952577 141 15648436851216493391
-11135609 99 18341895216221173068
-11135926 11 18262233327299780119
-11497681 19 18334859446280447420
-117089 54 18336834207518152955
-11761917 87 15840726071900938990
-11963148 33 18334570197223260538
-11991303 11 14707218759220582313
-12013929 94 18341897394930121546
-12643181 29 18410854344333515805
-12717326 120 18341342171169679486
-13383668 362 18269824480659856184
-1361 4 18120939670586122479
-13627175 4 17895196627616146219
-13782708 43 18412544293579060456
-13811026 1 18342454850607605942
-14068700 675 18260270733346436068
-14178184 131 18131347557249990711
-14344974 204 18271524307343893775
-14556957 393 15719968908238972940
-14671636 106 18409730677899194798
-15183329 4 15791446037029906130
-15347591 1 18411136982719940661
-15510800 12 18201726149586658631
-16126227 98 9727639405640287795
-16989713 51 18113613452373891981
-16992779 147 16485266565324695024
-16994733 274 10303814276620523870
-18608769 82 18411417285486025278
-19301676 85 17905603660352258343
-19303781 99 18266170811562207847
-20028762 73 18410856602632154279
-2026 5 18412544301526144071
-20982279 24 16916240849974706790
-21130935 74 18342458183381175080
-21781051 124 17988935462020710238
-22002106 203 18058158604924104127
-23522609 53 18045535021119767653
-23559900 14 18268986656999791561
-25025965 108 18130495444893193575
-255183 313 17131828793847247718
-2747138 104 17775003450155255528
-3178227 256 17203322292072258008
-3383291 50 18408321120371487282
-3711267 37 12319445615731595186
-397830 11 18129932498574739416
-406291 66 18337109076856007875
-42767 46 18041552637084494923
-44389302 135 18189887614762747450
-44802255 64 12540701418499338985
-4625314 4 18409729539306457572
-5104073 3 18059020613576712665
-54039377 194 18187935006084748843
-54583773 228 18337961186284310900
-5718773 13 18410575114801819990
-57303763 176 18344145901100139407
-5758199 1 11743836958853259052
-5874358 3 16878765138307317720
-58902169 19 17530974587457857901
-59682541 35 17989198249462879136
-6009941 240 17916870115018914113
-636775 8 18341058428692296798
-6441014 3 17906454677819630987
-9689198 14 10881398734107971234
-9831232 110 18341335496874442734
-9962374 69 18113338618466308788
-9980921 52 16517627185473868250
-9980921 7 11815903332685217883
-999808 66 18202279191324509532
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-597.23
-28.66
-3.98
-0.98
-23.23
-1.85
-0.02
-27.93
--3.07
--7.39
-0.47
-1.91
-0.02
-0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1295.488
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL183844.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL183844.sdf
deleted file mode 100644
index 59ea8ed3f32e6be61bb7ac416906e0e509f1be6a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL183844.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-5329902
-  -OEChem-10052115143D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    7.5424    1.9604    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5842    1.0414   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2718    2.2047    1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8288   -0.9924    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0896   -0.5277    0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4876    0.3887    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7504   -0.6219   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0306    1.5071    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8684    0.4556   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3194   -0.7196   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3755    1.6182    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4278   -1.5625   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5616   -0.4592   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7981   -1.4586    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4172   -1.5539    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8208   -1.4815   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4582   -0.0761   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4431   -0.9101    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0773   -0.1713   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1126   -2.3522    2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8152   -0.0429   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3401    0.1070   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4966   -0.5411    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7293    0.0846    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3813    1.3631   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7879    1.3497   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6139    1.9889   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9847   -0.5982    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3533    2.1931    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6073    1.1591    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3293    3.0366    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8865   -2.3750   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6341   -0.3945   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4699   -1.9607    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3234   -2.2248   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8476    0.4980   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5579    0.3161   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6931   -2.7268    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7633   -1.7380    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6702   -3.2217    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1598   -1.7245    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1279   -1.4491    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4494   -1.5277    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5220    1.9240   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7421    1.8469   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6610    2.9738   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8118   -1.2287    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7574    0.1281    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3659   -1.2247   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 21  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 32  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329902
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-12
-28
-24
-15
-9
-14
-6
-26
-16
-4
-22
-3
-19
-27
-18
-7
-10
-23
-17
-8
-11
-25
-2
-20
-21
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.14
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 0.14
-21 0.69
-22 0.12
-23 -0.15
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-3 -0.73
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.55
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.55
-6 -0.14
-8 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-5 3 6 8 9 11 rings
-6 10 14 15 17 18 19 rings
-6 22 23 24 25 26 27 rings
-6 6 7 9 12 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-005153EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.8289
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187363250641339953
-10299344 5 13912325689885372609
-11136131 41 17313096407576985467
-11181472 205 17629769972886228033
-11315181 36 18201721740021295377
-11646440 116 18260836994429264485
-11719270 70 16877942720130733539
-11991303 11 16845280670844515279
-12730499 353 18412265013098730686
-12838862 33 17676757743906471055
-13533116 47 18041275453107017554
-13668630 136 10663815283097363229
-13692114 37 17968099780456228019
-14028597 1 15357969024157296477
-14251764 18 15574717997697495039
-14294032 229 17095240302766410863
-14461889 52 17821734940192194643
-14556957 393 16487267577249208001
-14933364 13 18343584032117187773
-150020 25 18411419484588558261
-15183329 4 12823299005123609527
-15419008 47 18408601444592472029
-18335252 114 17847055575766294632
-20157964 124 17989490714912844518
-20554085 129 17894346678999355610
-21033648 29 18268137829468848120
-21130935 74 17895472515120291187
-21344244 78 14418120847710976828
-21424621 283 18261109673117566443
-21521721 280 18059859471622216179
-21641784 216 15625956334299065129
-221357 26 18059857234150009440
-22224240 67 17748826323895781187
-22956985 138 16011255866702807146
-23576562 1 14979093929958409705
-24771293 8 18187642578641019724
-249057 3 17703790319290689366
-249999 5 17677605372049425954
-255183 451 16700071323177095086
-34797466 226 18060423499301062799
-3633792 109 17275113808422439614
-397830 11 18268154326037675403
-4073 2 18410576235857525118
-4093350 32 17917712387932391236
-4098825 35 17632303315847221113
-437795 51 18341890801221821209
-44317340 157 17846492660261821248
-5109719 28 18261120702773164417
-5385378 56 17531240621927217778
-5758199 1 18040155102555994107
-59682541 35 18113340838673984529
-59682541 52 17917999343667361718
-9658208 31 18187652431190845770
-9689198 14 18342176653091648013
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-25.6
-2.04
-1.27
-32.32
-0.3
--0.15
-10.31
-0.07
--1.5
--0.67
--1.41
--0.33
-3.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1216.068
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL184847.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL184847.sdf
deleted file mode 100644
index abd197f19cb5c848da394267ebe4b3fd94501317..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL184847.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-5329895
-  -OEChem-10052115143D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    8.0231   -1.8212    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3833   -0.3173   -1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8097   -2.2668    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4662    0.6988    0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7519    0.4000    0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8744   -0.3346    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5250   -1.5982    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0576    0.7170   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2397   -0.3003   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6399    0.7115    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8435   -1.5369    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6399    1.8022   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8398    0.7580   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0186    1.8223   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7454    0.1722   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1637    1.2465    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0977    0.7028    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3772    0.1679   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7955    1.2421    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4180   -0.0155    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5788   -0.6350   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0459    0.0506    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1426    0.3298    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4642   -0.9094   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1887   -0.5641   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5250    0.2042    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5966    0.2880    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9341   -1.0144   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1553   -1.4257    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8414   -2.2281    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9411   -3.1754    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0340    2.6517   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9016    0.7705   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4464    2.6774   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1001   -0.2490   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8464    1.6706    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2482   -0.2673   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4394    1.6622    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7353    1.1059    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0105    0.8128    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5730   -1.3918   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3802   -0.8105   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7150    0.8476    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2988    0.7731    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2854    0.9685    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1255   -0.6324    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4088   -1.7304   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8851   -1.4885   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5706   -0.1291   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329895
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-9
-5
-14
-12
-15
-4
-7
-16
-11
-6
-10
-2
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.14
-21 -0.14
-22 0.12
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.69
-27 0.14
-28 0.14
-3 -0.73
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-5 -0.55
-6 -0.14
-7 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-5 3 6 7 9 11 rings
-6 10 15 16 17 18 19 rings
-6 20 21 22 23 24 25 rings
-6 6 8 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-005153E700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.251
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15554439717357134554
-10066227 49 18186800240590545002
-10299344 5 18342459248843761229
-10319688 140 17096354051920727282
-106641 1 17060330830560025210
-11135609 127 18042971068068540428
-11135926 11 17417807315104852383
-11315181 36 15051740807280038675
-11524674 6 15195286452369426189
-11719270 70 16917072156776588062
-12082328 90 18113620084831855889
-12089408 11 18130791170375075997
-12166972 35 18412263964974119377
-12236239 1 18342741793626297616
-13533116 47 18408603648220839696
-14068700 675 17775007899203843745
-14251764 18 18273497883950112863
-14294032 229 17416148112935315361
-150020 25 16877662348918237635
-15119646 104 18343586209191268846
-15183329 4 18260825999391783395
-15198563 99 17240757329418024157
-15328684 2 17916310441845692739
-15352257 5 18334295392293596971
-15419008 47 16588018035389424629
-15419008 91 16371279047757880557
-15461852 350 13623536770975868017
-15510794 2 17095244739155838795
-15690457 1 18201715150149143070
-15849732 13 16805324413880486175
-17093844 174 14261352454232003531
-19301679 30 17702388347655361598
-20105231 36 16515689936000405683
-20157964 124 18040719190897333876
-2026 5 18116145563877698538
-20771845 140 17418085482815183854
-21267235 1 16773523252155650233
-21315759 40 18342460357056333805
-21792934 111 14261353557632657931
-221357 26 17530962480198497972
-22224240 67 12967128311396905589
-22956985 138 17342675361970723030
-23081809 10 18342182163070867945
-23516275 137 18267326268833179667
-23522609 53 18056508173013682937
-23559900 14 18188492500649339809
-249057 3 17822014237593871286
-3004659 81 17561086942145715776
-3383291 50 16271924948242633175
-34797466 226 17240767306668957196
-3633792 109 17967249771582670937
-4073 2 18126277786231859504
-4098825 35 18187080603444798525
-439807 62 18410854356321566722
-44389302 135 17845931815603154526
-5219985 9 18202284706052721753
-5283156 175 18412546496127013377
-57527295 17 16517932785545240466
-59682541 35 15697991946969022218
-59682541 52 17603866685446978650
-59755656 215 15936406727956653866
-59755656 520 18412258472206489023
-68570916 9 11383531430963829361
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-29.02
-1.59
-1.35
-32.26
-0.37
--0.01
-9.31
--2.18
--3.51
-0.15
-0.93
--0.13
--3.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1216.684
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL185238.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL185238.sdf
deleted file mode 100644
index c33fafce30f2153d4840db388cc4f86d11255a34..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL185238.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-449054
-  -OEChem-10052115143D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-   -3.0270    1.9969    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1271    0.8190    0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5648    3.2556    0.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3480   -1.1503    0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0412   -0.4217   -1.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9005    1.7879    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0689    1.0791    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3750    1.2197   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3689   -0.3248    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2640    3.1211    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7735    1.1070   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3340    0.2782    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8341    0.1185   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0212    0.5475   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6134   -0.7519   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5912   -2.4746    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1469   -0.1513    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8253   -2.1216   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8001   -3.0062   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3947   -0.7105    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4691   -3.3947    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7935   -0.8228   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6394    4.0033    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1506    1.4364   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0119    1.8421    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3592    0.4471   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4138   -0.0662   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8086   -0.0518    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7869   -2.4991   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9534   -4.0768   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0285   -1.0452    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4194   -2.8323    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7566   -4.0492    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1978   -4.0090   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7561   -1.2507   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2  8  2  0  0  0  0
-  2 12  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-449054
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-21
-24
-3
-16
-22
-10
-28
-11
-9
-26
-18
-5
-25
-14
-27
-6
-7
-17
-23
-20
-4
-12
-8
-19
-15
-1
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 0.3
-10 0.14
-11 -0.15
-12 0.31
-13 0.31
-14 -0.15
-15 -0.15
-16 0.17
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.62
-20 -0.15
-21 0.14
-22 0.16
-23 0.15
-24 0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-35 0.15
-4 -0.62
-5 -0.62
-6 -0.05
-7 -0.2
-8 0.36
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-5 1 3 6 7 10 rings
-6 2 8 11 12 13 14 rings
-6 4 9 15 16 18 19 rings
-6 5 12 13 17 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0006DA1E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.8506
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198882774880454266
-104564 63 18409730651164546818
-10616163 171 18411139117323311910
-114674 6 16388751657090813451
-11582403 64 16549122639531458552
-12236239 1 17822581512073347256
-12363563 72 18198344150809601807
-12500047 106 18268710498437751356
-12553582 1 18194979645175820479
-12633257 1 18060146439550726336
-12788726 201 18338249257064281917
-13004483 165 18268134530184994971
-13009979 54 18187652435337502438
-13140716 1 18339928237722826193
-13583140 156 17560223753135995866
-14081887 123 18343012272985479842
-14178342 30 18339643317612599236
-16752209 62 18335695040335195075
-17977361 122 18335415781477609315
-20600515 1 18343303682348750609
-20832881 197 18265613380963417127
-20905425 154 18271250408710312735
-21452121 199 18123185968072032413
-21634736 98 18042692874050288430
-22112679 90 18041007210950763492
-23184049 29 18339078327502460313
-23419403 2 17542458007025844476
-23557571 272 18059863843608675684
-23559900 14 18342737438286989748
-23728640 28 18336835199412173963
-3004659 81 18115020926020593542
-3027735 51 18341605976323788871
-3797600 57 12748986497146698919
-463206 1 18121209042119088119
-602551 16 18412261706105326802
-6992083 37 18041001696001550940
-7064713 232 18121202200472595154
-81228 2 18200330895538586025
-90525 40 18115034004227378737
-9709674 26 18200880586801338342
-9862522 239 17607522427890939269
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.84
-7.71
-3.62
-1.26
-5.56
-0.04
-0.29
-3.48
--0.35
--4.56
--0.68
-1.24
--0.15
--0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-968.084
-
-> <PUBCHEM_SHAPE_VOLUME>
-223
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL185569.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL185569.sdf
deleted file mode 100644
index 3e9958751619a23d6e056756e374928361d12e03..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL185569.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-5329880
-  -OEChem-10052115143D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    7.7138   -1.7785    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6911   -0.2082   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4968   -2.3457    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8173    0.5126    0.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0961    0.2144    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5473   -0.3252    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2044   -1.6866    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7220    0.7616   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9163   -0.2317   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3003    0.6969    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5292   -1.5246    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2995    1.9427   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5118    0.9213   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6819    2.0215   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4275    0.2968   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7985    1.0355    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4449    0.5738    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0555    0.2353   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4265    0.9739    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3782   -0.0753    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8568    0.1356   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7543   -0.2205    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4906    0.0656    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4937   -0.4941   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8876   -0.6432   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7573   -0.7801   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9632   -0.0738    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8170   -1.6766    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5384   -2.2279   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6339   -3.3087    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6868    2.8229   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5765    0.9790   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1059    2.9508   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8024    0.0293   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4640    1.3491    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5520   -0.0835   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0504    1.2404    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1056    0.7742    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0795    0.5164    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3850    0.3937    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6718   -0.6254   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8664   -0.8708   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8625   -1.1100   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8335    0.7349    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8477    0.1721    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1542   -1.0059    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 21  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329880
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-9
-5
-14
-12
-15
-4
-7
-6
-16
-10
-11
-2
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 0.69
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-3 -0.73
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.37
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.55
-6 -0.14
-7 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-5 3 6 7 9 11 rings
-6 10 15 16 17 18 19 rings
-6 20 22 23 24 25 26 rings
-6 6 8 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-005153D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.2622
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14908173166429077490
-10050765 1 13841701945009689365
-10066227 49 18261109634363075746
-10299344 5 18272371979711373183
-10319688 140 17459176392006822378
-106641 1 16773506729811965394
-11135926 11 17346595245571955191
-11315181 36 8214140760403833029
-11646440 116 14692574342417743659
-11719270 70 16917353627542792479
-11963148 33 17203605990797862391
-12082328 90 18260550022722271593
-12089408 11 18131635599948282885
-12166972 35 18341612642055315273
-12236239 1 18273217478526013880
-13533116 47 18411417302634090234
-14068700 675 17489590078212126761
-14251764 18 18059856177450495157
-14251764 46 18260268560097608984
-14294032 229 17130452124086463401
-150020 25 17240481395128238043
-15119646 104 18202285775288243791
-15183329 4 18335134293779241403
-15198563 99 17458900432158315229
-15328684 2 17702672038392346307
-15352257 5 18334576875971070459
-15419008 47 17022895770648395709
-15419008 91 16806154579682798141
-15510794 2 17458068191712160851
-15716309 27 18342176670371730893
-15849732 13 17168144559438564855
-17093844 174 13758356675171421935
-19301679 30 17631177373201994374
-20105231 36 16877948231106284139
-20157964 124 18259987102443380836
-2026 5 18191301577445818858
-20771845 140 17131546151019915734
-21095086 128 18334295397205417931
-21150785 3 12179848303833041483
-21315759 40 18272934942650137549
-21344244 181 17894633630244433554
-21792934 111 13830134984212592107
-221357 26 17822006502194709052
-22956985 138 17128475107948722766
-23081809 10 18272655653616770793
-23516275 137 18199209333438975659
-23522609 53 17986981667801792753
-23559900 14 18262236745576984673
-23576562 1 13335607686010324123
-249057 3 18040999570414634846
-3004659 81 17203331151719663673
-34797466 226 17530966907908664884
-3633792 109 18187081728388386057
-4073 2 17822580528599488746
-4098825 35 18261672576216860869
-439807 62 18413389825882488129
-44389302 135 17560517292982927214
-445580 37 15285635465816956711
-5104073 3 16629676396614893755
-5219985 9 17988925574215431409
-5283156 175 18343023280738791505
-57527295 17 16880756229469514250
-59682541 52 17894348857075236250
-59755656 215 16443060582377030059
-59755656 520 18341889728102652103
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-26.96
-1.59
-1.31
-33.37
-0.36
--0.03
-7.71
--1.6
--4.36
-0.04
-1.61
--0.11
--1.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.483
-
-> <PUBCHEM_SHAPE_VOLUME>
-283.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL186290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL186290.sdf
deleted file mode 100644
index 0f2503e7829610467c872eb8c93930d694e97e60..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL186290.sdf
+++ /dev/null
@@ -1,430 +0,0 @@
-44396134
-  -OEChem-10052115173D
-
- 66 72  0     0  0  0  0  0  0999 V2000
-   -5.8123   -1.7243    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8701   -4.1517   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7499   -0.9650    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0925   -2.1989    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9957   -1.3988   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1982    0.4464    0.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6124   -2.8138    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6603    1.5072    0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3170    2.3370    2.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0000   -1.1569   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2907   -2.8086    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5220   -2.7738   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9752   -0.4268   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4669   -0.6703   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3726   -0.8793   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5385    0.9918    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1060    1.3203    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0831   -1.7831   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6820    2.3696    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1961    2.6979    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5739    3.3179    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0447   -0.9430    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1598   -2.5804    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4948    0.5892   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8002    0.1528   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5303   -1.8831    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1423    0.8807   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3782   -0.9440    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3207   -3.1045   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3025    1.9713   -3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0795    0.4304    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7376   -1.5379    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2612    0.9661    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1635    2.6485    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5738    1.5392   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6322    3.9062    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0106    2.7275   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5164    3.9441   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4793   -2.3016    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0454   -3.8558    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3220   -3.2015   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3040   -3.3843    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9971    0.2827   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7221   -1.2516   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7081    1.0440    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2837    0.3052    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1381    0.8550    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1861    1.4030    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6616    2.7944    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6370    2.2673   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0148    2.6122   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -5.6498    4.2669    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7010    3.5441    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2827   -3.3812    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2139    1.1615   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8586    0.3668   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4562    1.5757   -4.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4400    2.7752   -3.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2394    2.4215   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3837   -3.4651    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6314    0.4355    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9029    0.6105   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2704    4.8200    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7150    2.8069   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8839    4.8911   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 29  2  0  0  0  0
-  3 32  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
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-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 22  1  0  0  0  0
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-  7 32  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
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-  9 34  2  0  0  0  0
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- 15 25  2  0  0  0  0
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- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 56  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 32  1  0  0  0  0
- 30 58  1  0  0  0  0
- 30 59  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 33  2  0  0  0  0
- 33 62  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44396134
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-24
-90
-36
-75
-109
-53
-107
-93
-81
-68
-63
-101
-2
-7
-104
-48
-37
-117
-33
-18
-80
-106
-66
-30
-77
-17
-39
-97
-45
-127
-20
-100
-22
-105
-41
-78
-51
-69
-60
-49
-108
-43
-96
-27
-71
-40
-89
-32
-16
-87
-62
-92
-57
-124
-73
-125
-11
-91
-121
-70
-72
-67
-103
-128
-42
-115
-122
-94
-8
-13
-12
-4
-55
-52
-112
-110
-14
-95
-74
-61
-59
-83
-126
-47
-34
-102
-114
-111
-84
-5
-113
-6
-35
-3
-31
-19
-123
-9
-58
-50
-10
-56
-46
-86
-21
-23
-88
-82
-120
-119
-44
-54
-85
-98
-118
-99
-64
-65
-26
-116
-15
-28
-29
-25
-38
-76
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.15
-11 0.26
-12 0.3
-13 -0.14
-14 0.44
-16 0.3
-17 0.3
-18 -0.05
-2 -0.57
-22 0.69
-23 -0.3
-24 -0.15
-25 -0.15
-26 0.06
-27 -0.14
-28 0.06
-29 0.62
-3 -0.57
-30 0.14
-31 -0.2
-32 0.62
-33 0.08
-34 0.14
-35 -0.18
-36 -0.11
-37 -0.15
-38 -0.15
-4 0.05
-5 -0.66
-55 0.15
-56 0.15
-57 0.15
-6 -0.66
-61 0.37
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.49
-8 0.33
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 donor
-3 8 9 34 cation
-5 4 10 15 18 23 rings
-5 7 26 28 29 32 rings
-5 8 9 31 33 34 rings
-6 10 13 15 24 25 27 rings
-6 6 16 17 19 20 21 rings
-6 8 34 35 36 37 38 rings
-7 4 5 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A56E6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.8924
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.22
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17977384160120582004
-11513181 2 18272655700460790335
-11578080 2 18337123361426286226
-12128747 34 18341617001330218523
-12422481 6 17821445751380386725
-13383661 66 13192341153312578856
-13512321 179 17843133506553853281
-14739800 52 18342746251391134701
-14790565 3 17977951503277382180
-14840074 17 17242448554231632660
-151778 21 18266448988119377478
-15238133 3 18131347523274535648
-15840311 113 18409453545092443317
-16112460 7 18186803603528117363
-22122407 14 18202006529752572417
-3117164 225 18338517439576147469
-3493558 16 18342182137279712129
-350125 39 18261948661499855102
-392239 28 17967802834553083634
-4144715 1 18340779152248802883
-5104073 3 18114177579095741035
-5252454 2 17978779431685815076
-6703917 75 17974862971368618804
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-734.53
-14.33
-5.02
-1.98
-13.54
-0.91
-1.35
-7.35
--5.31
--3.5
--0.66
--0.15
-1.21
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1645.996
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1870106.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1870106.sdf
deleted file mode 100644
index 14f5a667cfd694a92030d088e7fc09714001a3a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1870106.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-49831047
-  -OEChem-10052115173D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-    2.1730   -0.6003   -2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2687    2.4255    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0144    0.3814   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4234    2.0845    2.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7395   -0.0305   -0.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9702   -1.4583    0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0748   -3.5559    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0001    1.8726    0.9101 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1179    1.5332    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7558   -0.6941   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7576    1.9294    1.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.7257    1.9440   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0572    0.5813    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8893    1.3266   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2219   -0.5120   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3624   -1.4180   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0609   -1.1250   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7295   -2.0008    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9422   -0.2774    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3862    1.1738   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8019   -2.6652   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1935   -3.2332    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0862    0.6586    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0062    1.2067   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3666    0.4532   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0244    2.7365    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0837    2.9466   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5982    1.3097    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6363   -0.2465    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0543    0.5731    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2567    2.0740   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4904    0.8184   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8741    2.9972    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7345    2.0624    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7363    2.0302   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6888    1.3006   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8060   -3.0056   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7394   -3.9719    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6714    0.3530   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7115    2.1230   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0991    1.1797   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1384   -1.4895   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6969   -0.8160   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 33  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 23  2  0  0  0  0
-  9 25  2  0  0  0  0
- 10 25  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 18  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831047
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-24
-30
-7
-22
-27
-25
-13
-29
-19
-11
-28
-16
-12
-6
-18
-9
-10
-8
-23
-3
-21
-17
-2
-15
-20
-26
-5
-14
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 -0.88
-11 0.27
-13 0.3
-14 0.3
-15 0.54
-16 0.09
-17 -0.15
-18 0.23
-19 0.19
-2 0.24
-20 0.26
-21 0.16
-22 0.16
-23 0.29
-25 0.37
-3 -0.66
-33 0.36
-34 0.36
-37 0.15
-38 0.15
-4 -0.99
-42 0.4
-43 0.4
-5 0.05
-6 -0.57
-7 -0.62
-8 -0.41
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 10 donor
-1 4 cation
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-3 5 6 19 cation
-3 9 10 25 cation
-5 2 8 9 23 25 rings
-5 3 11 12 13 14 rings
-5 5 6 17 18 19 rings
-6 7 16 17 18 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.5078
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18261973855398277220
-10692045 39 18270101449936116842
-11370993 70 18411139172820075512
-11543360 7 17203611475882015679
-11582403 64 18131343129190780158
-11725454 13 18131347553086086062
-12422481 6 17313933126580653173
-12633257 1 18042111211041078444
-12788726 201 17392778268006197386
-13140716 1 18041851609974234131
-13878862 14 17829319195418346949
-13965767 371 17967248668013420124
-14178342 30 18187656837679214795
-14461889 52 18041293110418509641
-14787075 74 18129659824265261233
-14848178 96 18410580552225518825
-17349148 13 17895196644795897567
-19752476 56 18059019367228633296
-20567600 254 18411688903027715824
-21033648 29 18339370763320113384
-212916 134 18337383941677083576
-21452121 103 18262232201385124946
-21475661 188 18201717388054224224
-22149856 69 18044122128320200689
-22182313 1 18117867527497697891
-23227448 37 17631443647640695389
-23559900 14 18337685147923514742
-23569917 315 18260266377664594258
-238 59 16988291957952185196
-2748010 2 17970376804296259411
-34797466 226 17489591147748289829
-350125 39 18116155467855011006
-427121 178 18408609149699412232
-4340502 62 18411139138913699395
-474 4 18334863800880899749
-495365 180 18338235959909090411
-5104073 3 18189346671677496225
-56616090 13 17774999111188714752
-58807428 26 18040147422827544898
-633830 44 18270405984101323429
-6442390 28 18410016558710803254
-67856867 119 18339633426598588643
-6913067 236 17895460493258409437
-7064713 232 18261392295019486484
-7364860 26 18192717730693437390
-7808743 9 18191317180945382380
-84936 182 18269280070961334938
-90316 7 17313936541190456004
-9981440 41 18336262435337584763
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.9
-9.08
-3.34
-1.68
-2.99
-2.58
--0.42
--8.39
-1.9
--0.61
-1.2
--1.41
--0.7
-0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.6
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1879463.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1879463.sdf
deleted file mode 100644
index f3cef59520dbff18dd78d120bde1cd6e03651610..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1879463.sdf
+++ /dev/null
@@ -1,334 +0,0 @@
-11977753
-  -OEChem-10052115173D
-
- 59 64  0     0  0  0  0  0  0999 V2000
-    4.5552   -2.4504    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9362   -0.7956    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1186   -0.1982    0.5459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9358    3.1705   -0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8243    3.0085   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8259   -2.8067   -0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0294    0.5989    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3820    0.9260    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0793    1.6142   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8267   -1.6311    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2400   -1.3021    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6115    2.8978   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5478   -4.1723   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3755   -3.2890   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6734    1.4833   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8073    2.1964   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9514   -1.3496   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5881   -2.7513    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1813    2.5528   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5470   -0.2086    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1454   -2.1753   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4913   -3.5771    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7335    3.9438   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3501    3.7815   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7031   -5.3940    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4781   -4.7783   -2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6141    2.3812   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1662    1.4676    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8417   -3.4159   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4772    3.1210   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5574    1.3189    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3600    2.1207   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1501    0.4023    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7419    1.9732    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5349    0.2750    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3315    1.0619    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2598    0.5484    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8493    2.4890   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1402   -0.5428   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2292   -2.9859    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8135    0.5122    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0397    0.0568   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8765   -1.2050    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7993   -1.9352   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3555   -4.4256    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1274    4.9305   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2670    4.6551   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5887   -5.9902    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8317   -5.0738    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8364   -6.0631    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3221   -5.4523   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5525   -5.3496   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5102   -4.0057   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5490    0.8736    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1387    3.8400   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5362   -0.2196    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3880    2.5777   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9892   -0.4350    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4130    0.9693    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 30  2  0  0  0  0
-  5 32  1  0  0  0  0
-  6 29  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 16  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 40  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11977753
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-5
-4
-16
-11
-20
-14
-18
-6
-10
-13
-3
-15
-2
-7
-9
-21
-19
-17
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.57
-10 0.12
-11 0.69
-12 0.31
-13 0.34
-14 -0.14
-15 -0.15
-16 0.16
-17 -0.15
-18 -0.15
-2 -0.29
-20 0.3
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-28 -0.15
-29 0.36
-3 -0.48
-30 0.16
-32 0.31
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.62
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.56
-7 0.12
-8 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-3 13 25 26 hydrophobe
-5 2 3 7 8 11 rings
-6 10 14 17 18 21 22 rings
-6 31 32 33 34 35 36 rings
-6 4 7 8 9 12 16 rings
-6 5 27 28 30 31 32 rings
-6 9 12 15 19 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00B6C41900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-155.2522
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.979
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 17253164523743203516
-10653451 467 17768519496647667314
-10675989 125 17113252802588967989
-10838868 158 17182514896877408554
-10864689 126 18122633751268056612
-1100329 8 18411134757925926396
-11227688 84 17404294101707776670
-11297010 23 18044358462917356645
-11513181 2 18059864995040220439
-12156800 1 17908457931473421781
-12202916 173 16533381893639254583
-12440605 4 17976835494843493528
-12788726 201 17402897111954956352
-13402501 40 18188495679093956921
-1361 2 18338795594785939321
-14028597 1 17320387479364373264
-140371 6 17615400794392832792
-14117953 113 18267868285441923629
-14866123 147 18410567401600102362
-15264996 74 18058722658192957455
-15297060 5 17917994970721072682
-15320467 1 18409728422382215247
-15351339 4 17327437629194079131
-15483637 11 18192995048199353683
-15927050 60 18266466601638541924
-16112460 7 18342741806194467611
-16728300 4 17390489815210530010
-17138139 8 17701227426548141429
-20028762 73 18200306602713086231
-20764821 26 18409161134717417333
-21133410 38 18059867147662652207
-21133410 90 17346316076486273985
-21197605 99 18336837484556425563
-21583282 1 17677631906705339196
-22113638 7 18409449171961141657
-22223350 30 18128527344384268752
-23536364 44 15020241280460354173
-23559900 14 17472411054661461693
-255183 313 17910923917560421082
-338550 245 18262805184371983540
-3388396 114 17261027148240014501
-394071 54 18124894365257005873
-4403749 210 18335688409080510352
-4461854 278 18341625776260147627
-45266715 3 14297347839819501950
-463206 1 18339364179346485065
-5309563 4 17977951181249247893
-653340 110 17909823580818733144
-86090 222 18128550262028871678
-9896288 288 17622722017331707144
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-710.09
-11.93
-7.36
-1.23
-0.73
-7
--0.04
--6.04
-4.65
-3.19
--2.66
-0.92
-0.63
--1.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1608.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL188386.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL188386.sdf
deleted file mode 100644
index 4c6c5a6f0c2254c09be56ed4e663a7bfa4e764ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL188386.sdf
+++ /dev/null
@@ -1,637 +0,0 @@
-5330388
-  -OEChem-10052115173D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-    1.9454   -2.9836   -1.5028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.9049   -1.1148   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1630    2.7761    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9963    4.6558    0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1598    0.0823    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8130   -2.2117    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6412    0.6867   -1.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2414    1.4999    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7164    1.4715   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8676    0.1349   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8040    3.0470    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3857    0.1812   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1475    2.0513    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5048    2.3527    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3142    4.3251    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4986    1.3373   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8740    3.6584    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0856   -0.8676   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7153    1.6363   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6194   -2.9540    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3044   -0.5706   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5518   -2.6388   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4979   -4.0088    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6316   -3.3746   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3145   -4.7445    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7501   -4.4274    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6239    2.2362   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5557    1.8431    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3458    0.7440    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4106    1.1372   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5822   -0.2091   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4735   -0.6143    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7964    3.5450    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8106    0.8745   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7091    0.4901    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1721    1.0375   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9909    5.1498    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9105    3.9752    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0079    2.6322   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5464   -1.7177    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6136   -2.6879    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0561   -1.3260   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6380   -1.8265   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3192   -4.2660    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2220   -5.5641    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6662   -5.0093    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 36  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330388
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-165
-362
-50
-367
-129
-295
-274
-258
-126
-70
-76
-302
-152
-204
-312
-55
-211
-291
-86
-30
-100
-158
-370
-56
-195
-376
-263
-44
-268
-172
-329
-102
-197
-57
-292
-9
-131
-184
-308
-339
-224
-90
-280
-219
-120
-251
-27
-3
-163
-176
-159
-24
-271
-248
-22
-36
-21
-58
-254
-162
-202
-242
-47
-336
-322
-53
-186
-333
-267
-33
-28
-59
-234
-147
-306
-210
-284
-366
-117
-278
-199
-74
-124
-146
-84
-334
-223
-37
-150
-354
-347
-121
-285
-180
-38
-26
-161
-311
-64
-75
-65
-226
-185
-319
-252
-301
-168
-359
-43
-177
-368
-321
-221
-371
-167
-303
-2
-290
-253
-105
-340
-34
-203
-192
-331
-139
-323
-262
-316
-298
-320
-239
-160
-305
-309
-41
-104
-266
-19
-236
-35
-324
-181
-88
-213
-10
-171
-93
-261
-296
-343
-332
-206
-127
-14
-245
-138
-330
-157
-52
-220
-79
-335
-286
-325
-39
-40
-68
-246
-94
-369
-346
-61
-5
-42
-342
-92
-99
-142
-337
-264
-183
-66
-273
-137
-62
-166
-247
-87
-8
-377
-67
-198
-151
-328
-18
-364
-365
-217
-91
-97
-244
-279
-374
-190
-101
-360
-218
-269
-256
-182
-293
-118
-214
-178
-77
-71
-341
-95
-289
-375
-255
-15
-378
-96
-355
-128
-11
-156
-310
-233
-238
-326
-154
-304
-212
-240
-72
-148
-140
-344
-136
-373
-230
-232
-189
-179
-81
-300
-297
-141
-237
-357
-235
-112
-243
-174
-200
-250
-277
-45
-110
-379
-260
-201
-80
-78
-16
-229
-288
-351
-188
-241
-175
-144
-361
-51
-358
-109
-153
-282
-348
-119
-149
-299
-345
-349
-85
-208
-83
-111
-356
-231
-275
-170
-209
-60
-145
-276
-338
-207
-350
-69
-372
-225
-352
-32
-134
-249
-107
-46
-318
-17
-82
-187
-89
-283
-155
-54
-287
-143
-227
-196
-317
-353
-205
-113
-25
-222
-193
-164
-133
-257
-63
-169
-49
-215
-20
-108
-73
-123
-315
-132
-216
-106
-4
-314
-265
-327
-270
-23
-307
-114
-13
-135
-173
-7
-228
-313
-48
-6
-294
-29
-194
-115
-259
-103
-130
-272
-281
-122
-363
-125
-191
-12
-116
-31
-98
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-11 0.1
-12 0.28
-13 -0.15
-15 0.16
-16 0.31
-17 0.16
-18 0.41
-19 0.16
-2 -0.68
-20 0.1
-21 0.16
-22 -0.15
-23 -0.15
-24 0.18
-25 -0.15
-26 -0.15
-3 -0.87
-33 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.62
-6 -0.6
-7 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 6 donor
-1 7 acceptor
-3 5 6 18 cation
-6 20 22 23 24 25 26 rings
-6 4 11 13 14 15 17 rings
-6 5 7 16 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.5385
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 296 17048796116293321142
-10693767 8 17266357538248194207
-11756154 5 18337388353151672490
-13122387 1 18123471574970649622
-13402501 40 18341895212237448406
-14251757 5 18264499549692571900
-144659 178 18337685148303641428
-14647877 51 18055078653937686038
-14725015 67 18412258458461139499
-14866123 147 18342182133444317265
-15320467 1 18410856530282205570
-15927050 60 17981607065975859021
-16719943 64 18409163299423327090
-17627616 140 18047190752813453714
-17859628 97 18409727378879209673
-19930381 70 18337948970616189443
-20531524 4 18197806382692555734
-20642791 35 17909556060517386069
-23559900 14 18339913934913050872
-3027735 51 18269837527625743392
-325973 47 18267306607015034582
-3298306 158 18337659872072496397
-3383291 50 18337665429407327707
-373842 8 18265606581993492010
-38570 142 16099436548631824071
-3882209 13 17118843751040200518
-437795 96 18053935440890630912
-474144 1 17750774594265608706
-5085150 59 18266721516563094826
-5265222 85 18334016102959679989
-7097593 13 15601748782434265399
-7808743 9 16611093142319140475
-9709674 26 17762611094541903445
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-506.16
-9.51
-8.05
-0.98
-17.28
-2.5
-0.05
--0.94
-2.36
--1.84
--2.59
--0.22
-0.77
-1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1068.428
-
-> <PUBCHEM_SHAPE_VOLUME>
-283
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL188502.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL188502.sdf
deleted file mode 100644
index 759cf05fb72f1bcb4a8f6f76ddaf0db8cccd6825..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL188502.sdf
+++ /dev/null
@@ -1,738 +0,0 @@
-5330390
-  -OEChem-10052115173D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    1.0191   -2.5027   -0.3888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.2014    2.5921    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8411    4.6502    0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3498    0.0482   -1.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2749    0.1678    0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0656   -2.0844    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7075    0.9498   -1.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2016    1.2102    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6773    1.2645    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7530   -0.1851   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2597   -0.2109   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1392    2.9440    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1471    2.0142    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4838    2.3961    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9112   -0.4985    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9981    0.0533   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5527    4.2419    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5352    1.4493   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7755    3.7142    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3015   -0.5133    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2546   -0.7180   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7279    1.8355   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9680   -0.2357   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9194   -2.8987    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4495   -0.3339   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6633   -2.3607   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0338   -4.2485    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5273   -3.1685   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8977   -5.0561    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6446   -4.5162    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5395    1.5270    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6176    1.9402   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2695    0.5469    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3503    0.9681   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4129   -0.5143   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3591   -0.9103    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8781    3.3163    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8852    0.9910   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3599   -0.7099    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5288    0.2860   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1711    5.0188    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7916    4.0914    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8463   -0.7345    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9579    2.8548   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0523   -0.2344   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9293   -2.5734    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2444   -1.0367   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5327   -1.3278   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0038   -4.6831    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9889   -6.1055    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2319   -5.1577    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330390
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-187
-234
-299
-427
-279
-173
-419
-38
-179
-87
-206
-368
-145
-23
-89
-122
-281
-335
-193
-350
-84
-214
-211
-43
-380
-329
-394
-138
-96
-66
-100
-278
-263
-75
-172
-177
-245
-395
-314
-231
-36
-102
-134
-262
-426
-366
-307
-393
-282
-387
-397
-196
-296
-109
-107
-212
-362
-372
-158
-125
-56
-33
-376
-12
-423
-248
-60
-223
-45
-135
-356
-236
-151
-250
-67
-388
-70
-47
-62
-383
-411
-392
-289
-385
-255
-3
-273
-168
-208
-224
-74
-346
-215
-81
-319
-54
-340
-16
-303
-72
-361
-27
-37
-55
-266
-140
-268
-209
-132
-320
-46
-244
-71
-91
-322
-369
-332
-144
-171
-210
-439
-52
-324
-290
-76
-260
-183
-197
-35
-441
-348
-160
-349
-203
-276
-130
-149
-337
-204
-359
-79
-18
-182
-50
-2
-97
-301
-103
-163
-185
-226
-347
-341
-286
-259
-24
-399
-49
-48
-354
-425
-217
-228
-294
-153
-272
-227
-298
-291
-240
-95
-14
-25
-377
-31
-328
-146
-398
-174
-32
-305
-352
-77
-152
-308
-309
-389
-44
-271
-17
-207
-353
-429
-418
-28
-34
-30
-382
-438
-200
-391
-237
-222
-7
-219
-422
-127
-157
-333
-220
-318
-264
-344
-188
-257
-181
-225
-434
-233
-156
-285
-199
-379
-154
-142
-374
-21
-128
-364
-170
-288
-261
-405
-325
-166
-117
-338
-390
-101
-180
-269
-258
-111
-20
-254
-334
-410
-5
-26
-292
-252
-216
-162
-297
-4
-378
-327
-416
-270
-400
-249
-330
-409
-414
-10
-189
-321
-165
-381
-371
-114
-253
-404
-367
-93
-51
-99
-430
-238
-106
-230
-246
-417
-370
-435
-82
-202
-239
-407
-304
-406
-342
-323
-116
-148
-421
-198
-360
-420
-312
-373
-19
-213
-131
-126
-345
-178
-428
-147
-274
-386
-13
-232
-283
-141
-155
-317
-355
-129
-242
-401
-235
-137
-402
-159
-63
-90
-251
-9
-113
-358
-256
-277
-433
-8
-190
-310
-275
-39
-280
-123
-169
-6
-192
-150
-83
-112
-61
-104
-384
-331
-351
-243
-110
-326
-115
-437
-315
-133
-415
-176
-306
-40
-316
-343
-403
-267
-85
-336
-136
-396
-184
-94
-357
-42
-175
-73
-201
-167
-218
-436
-295
-424
-313
-98
-247
-311
-365
-287
-161
-139
-143
-86
-440
-164
-15
-284
-22
-191
-57
-80
-105
-375
-58
-78
-118
-431
-221
-339
-11
-121
-205
-413
-302
-88
-300
-29
-229
-124
-65
-92
-68
-119
-69
-241
-194
-432
-412
-120
-108
-41
-59
-363
-408
-265
-53
-186
-293
-195
-64
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 0.14
-11 -0.14
-12 0.1
-13 -0.15
-15 -0.15
-16 0.16
-17 0.16
-18 0.31
-19 0.16
-2 -0.87
-20 -0.15
-21 0.41
-22 0.16
-23 0.16
-24 0.1
-25 0.16
-26 -0.15
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.62
-30 -0.15
-37 0.4
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-6 -0.6
-7 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 acceptor
-3 5 6 21 cation
-6 24 26 27 28 29 30 rings
-6 3 12 13 14 17 19 rings
-6 4 11 15 16 20 23 rings
-6 5 7 18 21 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.8985
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 162 18336276738496545222
-100830 39 18410293601940653862
-10290309 65 17690003327836374816
-10462674 296 17409361120215924878
-10483366 6 18410847751453286201
-10571361 74 18189888735099974922
-11135609 187 18048308952192594701
-11513181 2 18057882446373049326
-11756154 5 18338512044880913464
-12202916 173 18201994430834987527
-12645989 146 18055072322465191679
-12712778 12 18409451405555093638
-12758862 11 18273213128146006914
-12788726 201 18334576867512771258
-13402501 40 18343018895587608422
-13911987 19 18263066757239994887
-14251757 5 18408888472834425018
-14394314 77 18341613660015318649
-14461889 52 18131059421754072664
-14674994 50 17560514118278642246
-14725015 67 18339919437545917375
-15297060 5 18271244924110240515
-15320294 125 17969483954195239546
-15320467 1 18410855443212374626
-15328829 1 17677036972662603498
-15351339 4 18266731399050948843
-15361156 5 18130220562606132508
-15400415 2 17906455424922134424
-15439362 3 17327169949536785517
-15781502 237 18408885102193122002
-15890870 6 18335134268273331375
-15927050 60 17910112413686474645
-15968369 153 17987792046863116196
-16719943 64 18409445864799640811
-17627616 140 18191864518175769947
-19311894 1 18338516464371177947
-19611394 137 18273210916338511416
-19958102 18 18335981953014861574
-20771845 165 17392473291095531397
-21796203 349 18047507600945746849
-23559900 14 18340197613302813145
-3044373 233 16053542005901409924
-3383291 50 18411416237313980515
-3882209 13 17262678541559075502
-395649 100 18409453609822797742
-4394409 98 18260546676194071933
-4435113 14 17630629855102764270
-49967989 163 18337410304750868630
-5047190 69 18341322379986187896
-5085150 59 18340476786424323110
-5265222 85 18334294262717419269
-58902169 19 17530972389167545988
-9981440 41 18191875526218505027
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.37
-16.54
-6.9
-0.93
-37.18
-2.85
-0.1
-0.72
-3.12
--9.86
--2.09
-0.75
--0.06
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1269.708
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1890036.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1890036.sdf
deleted file mode 100644
index f4fa1ad1d09ed581ebb3a3313d85e3815a7c1682..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1890036.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-3453237
-  -OEChem-10052115143D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -5.7657   -0.2761   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7649   -0.9842    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0039    1.3588    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3900   -1.1214   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6941   -2.2698   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4047   -1.9497    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1181   -0.6710    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4121    0.0659   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3299   -0.0718    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9366   -1.6618   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3409   -3.4569   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5684   -0.0358    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0080    1.3383    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3106   -0.5857    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7958   -1.1035   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2107    2.0077   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2291    1.9975    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9429    0.1038    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6347    3.3367   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6532    3.3264    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6968   -2.1483   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8559    3.9960    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3870   -0.8292    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7187   -0.1646   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3586   -2.3443    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0153    1.1337   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4301    1.1612   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8382   -0.1518   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0422    1.5081   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0753    1.4901    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7926    3.8580   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8255    3.8398    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1861    5.0307    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0730   -1.6837    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8000   -2.6671    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8611   -2.7251   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3504   -2.7964    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3442    1.9802   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3748   -3.7692   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0328   -4.1999   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0723    2.0292   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8045   -0.6347   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 23  2  3  0  0  0
- 10 21  2  0  0  0  0
- 11 21  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 35  1  0  0  0  0
- 25 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 38  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3453237
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-6
-14
-16
-2
-11
-7
-3
-8
-19
-4
-17
-15
-12
-10
-5
-18
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 0.24
-10 -0.41
-11 -0.88
-12 -0.2
-13 0.05
-14 0.14
-15 0.21
-16 -0.15
-17 -0.15
-18 0.72
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.37
-22 -0.15
-23 0.47
-24 0.05
-25 0.06
-26 -0.15
-27 -0.15
-28 -0.01
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-38 0.15
-39 0.4
-4 0.65
-40 0.4
-41 0.15
-42 0.15
-5 -0.42
-6 -0.23
-7 -0.37
-8 -0.41
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 7 donor
-1 9 acceptor
-3 10 11 21 cation
-3 4 8 15 cation
-5 1 8 10 15 21 rings
-5 2 24 26 27 28 rings
-5 4 5 6 12 14 rings
-6 13 16 17 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0034B13500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.2742
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266459793914865422
-100830 39 18410292472274805076
-10411042 1 18194683903009154243
-10595046 47 18408040706926126010
-11101153 10 18336267954782210996
-11524674 6 16487257707235188958
-12107183 9 17831575371771499818
-12390115 104 18269283374102746304
-12788726 201 18334287673968087907
-13073987 5 18337389345236714514
-13383668 251 16986285409392549066
-13631057 29 18410852178841907979
-14068700 675 18335138755939071429
-14118638 360 18334856091968679762
-14347332 77 18410855499141979580
-14713325 29 18341897338151177817
-14790565 3 17547575872839238456
-15131766 46 15264781191375188441
-15338160 23 17988092101610095033
-16087824 20 18337390441092055325
-17844677 252 18411425012385528236
-18608769 82 18341328985208292362
-19427546 20 18408322164105996957
-21236236 1 18411699850698828253
-21267235 1 18336549434359746467
-21315763 129 18410292515472248556
-21315763 28 18409448082010100250
-21315764 268 18340483456941310312
-23559900 14 18268141127344575632
-249057 25 17895201013194466908
-283562 15 18408321064968928667
-335352 9 18411132563957267783
-34797466 226 17703517679546957436
-350125 39 18411982455341810065
-4073 2 17968381268860945026
-4409770 3 18336537241110500133
-445580 37 18408895027460901812
-497634 4 18334010567004596580
-5080951 261 16414609649931033998
-5104073 3 18261955125288544722
-550186 72 18410856551340693988
-5969126 39 18342449370513991461
-6327066 14 18045777888629828981
-7226269 152 18334855030858641155
-7237137 82 18409729547357860900
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.77
-17.68
-3.91
-0.81
-35.71
-2.03
-0.01
--3.66
--0.34
--6.91
-0.01
--0.56
-0.62
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1146.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL189338.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL189338.sdf
deleted file mode 100644
index 58316cd894738e01b6a6996350dc78b38c7db990..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL189338.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-9844320
-  -OEChem-10052115143D
-
- 51 55  0     1  0  0  0  0  0999 V2000
-   -4.1664    0.5337   -2.7326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1557    0.4618    0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0063    0.3861    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1609   -0.7921    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1140   -1.9764   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4052    0.3445    0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4153   -0.8186   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4258   -4.1043   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2936    1.6033   -0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.8877    1.2651   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8727   -0.7053    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2726   -0.3064    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7581    0.4078    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1032    2.3260   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0727    1.6065    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8105   -0.7757    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0111    0.3682    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6804    1.5787    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2551   -2.0057   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0405   -0.7946   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5705   -3.2540   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5653   -3.3358   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2959    0.2554   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7801    0.6515    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7220    0.9671   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6624    1.7253    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3574   -0.0724    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6044    2.0407   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0744    2.4198    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2067    2.2717    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3646    2.2025   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9475    0.7020   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9361   -1.4804    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3363   -1.1320    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2099    0.3314    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8257   -1.2067    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9360    0.6312    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5988    3.2482   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0962    2.6002   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2371    1.7019   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5820    2.5531    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1230    2.5061    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6209   -3.5125   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5446   -3.7842   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8825   -1.7121   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0378    2.0348    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5661   -1.1439    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2879    0.0748    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8943    0.2864    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9354    2.5927   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7612    3.2560    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9844320
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-43
-23
-30
-48
-38
-17
-25
-22
-36
-15
-11
-35
-49
-33
-9
-28
-45
-34
-20
-40
-24
-37
-10
-12
-41
-18
-32
-13
-44
-8
-26
-47
-27
-5
-42
-14
-21
-19
-46
-29
-31
-6
-16
-7
-39
-4
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.37
-11 0.37
-12 0.27
-13 0.41
-15 -0.15
-16 0.29
-17 0.18
-18 -0.15
-19 -0.24
-2 -0.84
-20 0.58
-21 0.04
-22 0.08
-23 0.1
-24 -0.14
-25 0.18
-26 -0.15
-27 0.14
-28 -0.15
-29 -0.15
-3 -0.9
-37 0.36
-4 -0.62
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-46 0.15
-5 0.33
-50 0.15
-51 0.15
-6 -0.63
-7 -0.55
-8 -0.57
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 cation
-1 3 donor
-1 7 donor
-3 2 4 13 cation
-3 5 8 21 cation
-3 6 7 20 cation
-5 5 8 19 21 22 rings
-6 2 3 9 10 11 12 rings
-6 23 24 25 26 28 29 rings
-6 4 13 15 16 17 18 rings
-6 5 6 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0096366000000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.2272
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.959
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186810179656096641
-10165383 225 18412268342040971057
-10369192 42 18409175419857953589
-105312 117 18410296934207626047
-10554248 39 18411129213481844190
-10906281 52 18272944825264176316
-11007060 377 18267300018007604259
-12236239 1 18113615720886354032
-12422481 6 17603865581044135870
-12788726 201 17917154914231473960
-13583140 156 17022891351126371203
-13631057 29 18130775812126342711
-13782708 43 12035714424065210568
-13911987 19 18410848854996403933
-13947920 75 16415476026459899697
-14790565 3 18411702067076260200
-15021287 119 17386001827525302180
-15183329 4 18411416224381488764
-15927050 60 18412826893236777286
-21033648 29 18340758329767343089
-21279426 13 18272662216353309534
-21756936 100 17418105308541815131
-21814621 53 16154259499835507200
-23528521 120 17969485028945023053
-23559900 14 18058446681402198392
-335352 9 18412259537210068054
-3411729 13 18263363599109043731
-350125 39 18339924943572970347
-397830 11 16660655084628718488
-4015057 19 16414910984488010784
-4058900 60 18336552607591083035
-4938544 92 13840251556213322727
-50009960 94 11094514818585267932
-504843 32 18408602595617203279
-5104073 3 18263637536992747626
-5385378 56 18269280062883246131
-59755656 520 17917439747967548347
-6328613 192 18411138078184001360
-7226269 152 17989492926230437952
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-563.81
-17.56
-3.31
-1.52
-17.12
-3.45
-0.16
--15.35
--0.54
--0.8
-0.84
--2.29
--0.45
--1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1232.777
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL189584.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL189584.sdf
deleted file mode 100644
index 4512269d19835e5f19f1e52ad1b68238ba5f8f0b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL189584.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-1401
-  -OEChem-10052115143D
-
- 79 81  0     0  0  0  0  0  0999 V2000
-   -0.5549    2.7403    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7473   -1.1515    2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6541   -1.0350   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0904    0.6015    0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6401   -2.3885    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7407    3.4922    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3470    1.2219    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6371   -1.2078    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3545   -0.0267    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6729   -3.6150    0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2745   -0.6058    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7909   -0.2418    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9159   -1.4988    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2314    1.1923   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4076    0.3069    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4239   -1.1777    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4325    4.9032    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0243    2.4872   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1749   -0.6712   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6414    5.2077    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7376    5.7073    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5956    5.2736   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2544   -2.4079    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4814   -1.1700   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7093   -0.0285    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7587    2.4963    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4118   -2.4011   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2996   -1.1962    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8140   -2.3821   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9285   -1.1441   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3302   -3.5797   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6021   -1.1018   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6492   -1.1608    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0437   -1.1352    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9965   -1.0762   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7172   -1.0929   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1702   -1.1236    2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0799   -1.0105   -2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4270   -1.2140    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5246   -1.2408   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5581    0.3718   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5263    0.3490    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1713   -2.0852   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1400   -2.1360    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6546    0.5133   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2404    1.4656   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9947    1.2151    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2825   -0.1274    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1688   -0.6019    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1972   -0.5552   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6609    3.1516   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0959    2.3191   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9151    3.0239   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6518   -1.6175   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4658   -0.2524   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1124   -0.9288    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4925    6.2880    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1756    4.8527    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6468    4.7527    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5440    6.7852    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3618    5.4536    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3278    5.4965   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6021    4.8160   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0979    4.9672   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4413    6.3580   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1094   -3.2869    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7147    3.2054    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3624    1.2183    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3680   -3.3185   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1502   -4.5530   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0496   -1.0877   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1338   -1.1930    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7965   -1.0731   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5253   -0.1944    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5578   -2.0158    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5643   -1.1419    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4861   -1.9258   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4533   -0.1043   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4338   -0.9785   -3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2 34  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 66  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 67  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 68  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 23  1  0  0  0  0
- 10 31  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 19 55  1  0  0  0  0
- 19 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 21 60  1  0  0  0  0
- 21 61  1  0  0  0  0
- 21 62  1  0  0  0  0
- 22 63  1  0  0  0  0
- 22 64  1  0  0  0  0
- 22 65  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 29  1  0  0  0  0
- 24 30  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 31  1  0  0  0  0
- 29 69  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 70  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 71  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 72  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 36 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 37 75  1  0  0  0  0
- 37 76  1  0  0  0  0
- 38 77  1  0  0  0  0
- 38 78  1  0  0  0  0
- 38 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1401
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-56
-44
-29
-18
-41
-36
-51
-40
-30
-50
-55
-39
-26
-45
-54
-17
-34
-53
-6
-31
-32
-15
-35
-14
-48
-42
-38
-47
-23
-37
-12
-49
-11
-33
-16
-43
-22
-9
-25
-27
-46
-21
-19
-24
-10
-28
-7
-13
-2
-4
-3
-20
-8
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.62
-11 0.27
-14 0.27
-15 0.27
-16 0.37
-17 0.3
-2 -0.36
-23 0.72
-25 0.43
-26 0.69
-28 0.62
-29 -0.15
-3 -0.36
-31 0.16
-32 -0.15
-33 -0.15
-34 0.08
-35 0.08
-36 -0.15
-37 0.28
-38 0.28
-4 -0.81
-5 -0.87
-6 -0.73
-66 0.4
-67 0.37
-68 0.37
-69 0.15
-7 -0.55
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-4 17 20 21 22 hydrophobe
-4 5 8 10 23 cation
-6 30 32 33 34 35 36 rings
-6 8 10 23 27 28 31 rings
-6 9 24 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-0000057900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.3049
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.057
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18050848823482921306
-10369192 42 17131836451974486598
-11621639 254 18343013428505678276
-12741549 16 17748835129396305397
-13165053 182 18042957688966008061
-13383668 90 13686292483699743597
-13947935 32 18334867069351447320
-14118638 360 18334571301372285818
-14150022 121 18335703810606127260
-14294032 229 18201996603988542910
-15276724 80 18272928297940338798
-15289351 153 18336819798857397346
-15347591 1 18194120708058104466
-20721686 146 16701192859486322233
-20766409 102 18408891728124918621
-22311459 1 18411980278437092538
-24771293 8 18273501173441965547
-2747138 104 18263098676693919771
-283562 15 18264765472598355043
-3418910 222 18260562125439368020
-437795 83 18339633447989022932
-5028188 123 16988842799992411775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.55
-31.43
-6.4
-1.47
-94.52
-14.48
--0.22
--3.02
--1.87
--6.9
-0.32
--4.24
--0.17
--1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1524.738
-
-> <PUBCHEM_SHAPE_VOLUME>
-414.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL189963.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL189963.sdf
deleted file mode 100644
index e49f6afd212d192e6e9ee74d8fea17c7546e91da..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL189963.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-5330286
-  -OEChem-10052115143D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-   -3.9882    2.3983   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7648    0.8986    1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3984    0.7200   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7898   -1.0513    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5739    0.0584    0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9182    1.6708   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4654   -3.3469    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8049   -2.7696    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9648   -0.6890    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2929    1.6345   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3084    2.5981    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3029    2.5605   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3458    3.6884    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5735    3.8289   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0936   -0.6690    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7015    1.1993   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1400   -1.5833    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8116    0.1860    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5520   -1.1383   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7454   -2.9189    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5923   -2.2336   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2021    0.6860    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6123    1.3910    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5107   -0.1597   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5493   -2.3718    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0513    1.7892    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9175    0.2928   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3824   -0.6756    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8750    0.9247   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0111   -2.0442    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3973   -2.0655    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1512   -0.0406    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1973   -2.7681    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3226    1.1265   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9728    2.1134    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2815    3.0466    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2988    2.8244   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7895    2.0903   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5081    4.6295    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6877    3.3731    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3767    3.9555   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1887    4.7097   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4634   -3.7329    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0335    1.4062    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1722    2.1275   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1635    0.3993   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5590   -1.2165   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5346   -2.8628    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4603   -2.8585   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6132   -1.8424   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0664    2.8260    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4396    1.1664    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3314   -0.3756    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5731    0.2235   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8686    1.9359    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9119   -3.7790    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2154    0.6599   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1343    1.9831   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7764    0.3096   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3331   -2.6169    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0539    1.0395   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2057   -3.8531    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 22  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 30  2  0  0  0  0
-  9 32  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 32  2  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330286
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-18
-10
-7
-29
-4
-11
-20
-9
-2
-13
-14
-12
-19
-23
-17
-3
-16
-5
-25
-21
-8
-22
-6
-24
-27
-28
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.3
-15 0.43
-16 0.62
-17 0.03
-18 0.03
-19 -0.17
-2 -0.57
-20 0.16
-21 0.14
-22 0.49
-23 0.37
-24 0.37
-25 0.72
-26 0.27
-27 0.27
-28 0.1
-29 0.06
-3 -0.48
-30 0.41
-31 -0.15
-32 0.16
-33 -0.15
-4 -0.62
-43 0.15
-5 -0.84
-55 0.36
-56 0.4
-6 -0.9
-60 0.15
-61 0.15
-62 0.15
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 8 donor
-4 4 7 8 25 cation
-5 10 11 12 13 14 rings
-6 3 15 16 17 18 19 rings
-6 4 7 15 17 20 25 rings
-6 5 6 23 24 26 27 rings
-6 9 28 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-0051556E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.2749
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.928
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113620079503070019
-10006869 2 18337660911033075598
-10290309 65 18261668160806117535
-10411042 1 17833834151066205419
-10454371 7 18271815635581365452
-10670039 82 18336557045257456118
-1100329 8 18410859884836000811
-11049842 53 17758957408797603593
-12838862 33 18336812152459687173
-13402501 40 18342737446955876920
-14117953 113 18407478864468048028
-14394314 77 18411423895277741769
-14765038 42 18129396924921918577
-14790565 3 17476361600547476161
-15001296 14 17970350532703957828
-15131766 46 14906173210976569938
-15274700 259 17751614621592705205
-15276724 80 18340768130834745741
-15320467 1 18410574002896420408
-15419008 145 18261660486753782984
-15927050 60 17837772592645818925
-15961568 22 18410014329997083054
-16992787 43 18338513046236606149
-17899979 19 18333452040952282309
-18336668 15 18113621230881223333
-18608769 82 18412544336032783162
-19611394 137 17970641906757496314
-20642791 178 18188504557439950781
-23559900 14 18270111435023130937
-24771293 8 18343306942745392745
-335352 9 18411415112686345429
-350125 39 18410855456350191706
-3918712 181 18337109077499781188
-4073 2 18114186349793928090
-4197921 191 18260551113780952428
-44249763 50 17702651307228616506
-46194498 28 17844816884810177550
-5776283 40 18267308815225057968
-59567204 34 18410575119318352852
-59755656 215 18412826885246943006
-9961470 85 18123745628582256128
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-632.52
-19.34
-4.33
-0.9
-22.72
-0.89
--0.07
-4.77
--1.48
--1.4
-0.18
--0.02
-0.52
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1371.714
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL190984.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL190984.sdf
deleted file mode 100644
index d285ab0756fb083f3baf52ce2b07c9a32b31d8cd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL190984.sdf
+++ /dev/null
@@ -1,564 +0,0 @@
-5330389
-  -OEChem-10052115173D
-
- 47 49  0     0  0  0  0  0  0999 V2000
-   -1.4420    3.1487   -0.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7217    1.4444    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0257   -1.7190   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6384   -4.4495   -1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9284   -0.6541    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2966    1.2797    0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0215   -2.2258    1.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5860    0.0893    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1363   -0.3711    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8295   -2.4139   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6185   -1.8432   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5665   -2.5648   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1091    1.8961    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2650    1.4955    1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8236   -1.9907    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7701   -3.7174   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5034   -3.8525   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1010   -0.1160    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8489   -2.7639    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4722    2.3279   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1291   -0.8879    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0844    2.2309    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0392    3.4694   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2677    3.2702   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2227    4.5087   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8369    4.4091   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9016    0.0726   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2359   -0.6150    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7775   -0.3813    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5045    0.3024   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8645   -2.1957   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6017   -0.8352    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2027    2.9324    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7906    1.2734    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4455    1.8823   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1753    1.4392    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7164    0.7129    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5246    2.4621    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6680   -4.2275   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3821   -4.4773   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7866   -3.8378    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2791    1.5409    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0765   -0.4682    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6189    1.3727    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1175    3.5606   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6658    5.3953   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2130    5.2268   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330389
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-233
-177
-180
-151
-97
-208
-49
-213
-297
-198
-92
-64
-28
-258
-199
-182
-158
-61
-95
-7
-225
-293
-304
-126
-161
-127
-18
-249
-257
-150
-165
-100
-147
-235
-55
-303
-205
-109
-68
-212
-24
-21
-13
-31
-128
-56
-155
-197
-294
-5
-243
-252
-27
-37
-15
-8
-89
-295
-36
-242
-78
-302
-187
-50
-134
-80
-184
-289
-176
-230
-122
-181
-274
-110
-117
-47
-33
-229
-83
-76
-2
-114
-112
-69
-251
-237
-247
-14
-59
-9
-234
-178
-201
-153
-152
-45
-164
-262
-125
-22
-175
-214
-10
-101
-63
-40
-108
-88
-238
-263
-185
-224
-159
-227
-271
-216
-139
-93
-266
-256
-70
-132
-131
-12
-189
-228
-135
-91
-296
-260
-186
-16
-275
-261
-246
-279
-11
-145
-311
-143
-211
-141
-67
-39
-74
-305
-104
-26
-81
-170
-272
-202
-146
-82
-193
-116
-281
-79
-231
-307
-94
-290
-160
-57
-276
-219
-285
-43
-129
-168
-215
-232
-166
-299
-298
-280
-309
-172
-120
-156
-259
-195
-192
-267
-102
-51
-240
-3
-283
-162
-54
-200
-167
-73
-203
-48
-286
-58
-72
-190
-291
-75
-111
-119
-65
-204
-90
-77
-239
-220
-277
-44
-84
-38
-287
-223
-98
-196
-264
-60
-35
-86
-265
-207
-157
-209
-34
-123
-206
-210
-278
-301
-174
-248
-17
-144
-62
-96
-71
-105
-217
-171
-30
-148
-194
-113
-29
-288
-308
-136
-221
-103
-268
-87
-300
-19
-106
-138
-52
-118
-250
-273
-32
-23
-306
-20
-244
-310
-53
-169
-133
-218
-154
-163
-292
-115
-188
-269
-173
-46
-179
-107
-137
-245
-284
-130
-66
-255
-222
-149
-254
-236
-4
-183
-253
-226
-191
-241
-270
-99
-124
-25
-282
-142
-85
-140
-121
-42
-41
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.1
-11 -0.15
-13 0.27
-14 0.27
-15 0.31
-16 0.16
-17 0.16
-18 0.41
-19 0.16
-2 -0.81
-20 0.1
-21 0.16
-22 -0.15
-23 -0.15
-24 0.18
-25 -0.15
-26 -0.15
-3 -0.87
-31 0.4
-32 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.62
-6 -0.6
-7 -0.62
-8 0.27
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 6 donor
-1 7 acceptor
-3 5 6 18 cation
-6 20 22 23 24 25 26 rings
-6 4 10 11 12 16 17 rings
-6 5 7 15 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.2975
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18125706023306760032
-10483366 6 18196398973623227078
-10675989 125 17330821930632132253
-10708813 3 18339365291668914801
-1100329 8 18337670940272055812
-11059048 146 17977396249662548037
-11273773 38 18409736170234439044
-11513181 2 18058738038349506606
-12978246 48 18195247939114080489
-14117953 113 18267864978195890373
-14790565 3 17902236938050745636
-14931854 50 17112971327648947564
-15950262 2 14714749460219127783
-16760501 71 18410582773646270531
-19930381 70 16033791950614392047
-20739085 24 18339083670462550858
-20764821 26 18336529539401039629
-21796203 349 17975734668797729344
-22113638 7 18411130333893210317
-245318 6 18189067545768672093
-3534868 343 17839438318266051254
-4573279 73 18200301261034643903
-5048184 11 18122631810286106409
-5309563 4 18120092775839162537
-5895379 119 17908979151973195152
-6371009 1 18269254894454071103
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.05
-8.87
-7.52
-1.1
-10.9
-1.29
--0.21
-4
--3.41
--3.02
-3.03
-0.23
--0.01
--2.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1072.662
-
-> <PUBCHEM_SHAPE_VOLUME>
-283.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL191336.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL191336.sdf
deleted file mode 100644
index 09bb3b8083f00d6471fd5ae96f440c8148c3bdc4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL191336.sdf
+++ /dev/null
@@ -1,447 +0,0 @@
-9863538
-  -OEChem-10052115173D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-   -0.1975   -3.0626   -2.3690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.0519   -3.9753    1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5701    0.4318   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2180    2.6644   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3646   -0.1524    0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4201    1.1248    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4871    3.4815    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4612    2.1489    0.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1402   -0.8242    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3061   -1.7998    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7257    1.5108   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9011   -3.1445    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5190    2.4549   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3780    1.3810    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8779    2.3475    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0078    3.6336   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3530    3.6869   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9196   -1.4401    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7173    1.1015    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8980   -1.5963   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4980   -2.5661    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4568   -2.8729   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0568   -3.8428    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7800    3.3057    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0362   -3.9961   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7260   -0.6651    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3638   -1.2771   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1064   -1.3619    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7561   -1.9617   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5401    0.5523   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4929   -3.0192    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1544   -3.6386    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9941    0.4664    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3792    4.4976   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7835    4.5823   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2972   -0.1247    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4574   -0.7437   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2933   -2.4608    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7658   -4.8236    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5077   -4.7173    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3292    4.1866    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7025   -4.9970   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 19  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9863538
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-172
-61
-107
-106
-117
-127
-26
-201
-65
-137
-180
-124
-152
-202
-94
-25
-44
-141
-46
-204
-34
-100
-39
-115
-33
-101
-188
-53
-78
-121
-203
-79
-158
-148
-147
-91
-85
-86
-97
-157
-105
-149
-49
-98
-35
-191
-156
-96
-132
-161
-184
-126
-80
-125
-171
-60
-93
-160
-181
-62
-187
-14
-81
-63
-41
-175
-183
-196
-89
-146
-20
-104
-119
-179
-206
-162
-182
-185
-138
-167
-165
-116
-3
-159
-27
-123
-143
-76
-208
-83
-52
-122
-130
-129
-77
-55
-110
-90
-2
-50
-15
-150
-67
-170
-59
-47
-194
-140
-120
-155
-82
-31
-197
-87
-168
-12
-135
-68
-178
-176
-70
-56
-11
-144
-29
-24
-42
-174
-102
-163
-113
-64
-198
-189
-4
-207
-142
-57
-114
-21
-145
-84
-186
-195
-112
-190
-75
-153
-28
-173
-103
-99
-37
-154
-164
-193
-48
-205
-74
-32
-72
-111
-200
-5
-51
-134
-19
-18
-36
-128
-69
-109
-6
-40
-177
-133
-139
-118
-73
-136
-199
-17
-151
-95
-16
-166
-13
-71
-169
-7
-22
-66
-192
-8
-10
-23
-58
-43
-45
-54
-88
-131
-9
-92
-38
-30
-108
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-11 0.41
-12 0.28
-14 -0.15
-15 0.62
-16 -0.15
-17 0.16
-18 0.1
-19 0.72
-2 -0.68
-20 -0.15
-21 -0.15
-22 0.18
-23 -0.15
-24 0.47
-25 -0.15
-3 -0.87
-30 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.4
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.6
-6 -0.62
-7 -0.62
-8 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 donor
-3 3 4 11 cation
-4 5 6 8 19 cation
-6 18 20 21 22 23 25 rings
-6 4 11 13 14 16 17 rings
-6 6 7 8 15 19 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0096817200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6685
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18269285723122842237
-11014199 57 18410004464368481642
-114674 6 16901302158232025841
-11524674 6 17197955429414103878
-12553582 1 17623572360077634093
-13402501 40 17336189260873185774
-14117953 113 17905888080678391405
-14647877 51 16540449515823767158
-15110567 62 17328023681676235427
-15403338 16 18050282875747777671
-15537594 2 17547591717157410709
-16110190 28 18266737975083949730
-16728300 4 16813196654810256506
-19319366 153 17615691077867374694
-19930381 70 17831579043288523411
-20291156 8 17550678050797552829
-20531524 4 17840046056095639446
-21315764 21 17830413470915909191
-229767 44 18050843313144953898
-238918 7 17552064105384782390
-352729 6 18271817800108057309
-3882209 13 17978751823067305122
-4283 87 17263567007246761215
-532947 4 17403458473197940989
-7097593 13 18409729569154255628
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.6
-8.09
-7.3
-1.3
-0.58
-3.71
--0.53
-5.25
-0.24
--3.92
-2.37
-0.11
-1.04
--3.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1019.281
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1916359.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1916359.sdf
deleted file mode 100644
index 60bf248bf1688472be24c4c9101ae950959793ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1916359.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-24896769
-  -OEChem-10052115173D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    3.1004   -1.1628    2.5140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9952    0.8705   -2.5748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0651    1.3646   -2.2449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0006   -0.7836    0.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4967   -2.5664   -0.9849 O   0  5  0  0  0  0  0  0  0  0  0  0
-    1.5355   -1.7917   -0.6555 N   0  3  0  0  0  0  0  0  0  0  0  0
-    1.0021    1.5590    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5885   -0.1325    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7293    0.3323    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7617   -0.5209   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6370    0.7236    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1504   -0.1164   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8285   -1.4158   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0344    0.3438    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3630    1.9893    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2401   -2.2309   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0372    2.3554    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8403   -0.3701    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7940    0.5261   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7666    0.5903   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6419   -0.2837    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1739    0.0184    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1276    0.9146   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1063    0.2093   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9817   -0.6648    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8176    0.6607    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7139   -0.4182    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8299   -1.8128   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1471    2.6804    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1334   -3.2300   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2385    3.3323    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0877   -0.4852    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7269   -0.1714    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6448    1.4162   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6919    0.3936   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4551   -1.1535    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8560    0.9633    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 35  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 36  1  0  0  0  0
- 26 37  1  0  0  0  0
-M  CHG  2   5  -1   6   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24896769
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.09
-13 -0.15
-15 -0.15
-16 -0.06
-17 0.16
-18 0.18
-19 0.18
-2 -0.18
-20 0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.19
-28 0.15
-29 0.15
-3 -0.18
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.19
-5 -0.75
-6 0.57
-7 -0.62
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 5 anion
-1 7 acceptor
-6 12 18 19 22 23 26 rings
-6 14 20 21 24 25 27 rings
-6 6 8 9 10 13 16 rings
-6 7 8 9 11 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-017BE50100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.5544
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.48
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114455765045296600
-10090160 65 18407760326353939350
-10595046 47 17022902358684699077
-10670039 82 18341065016993235492
-10906281 52 18339380594816719513
-1100329 8 18058165201222782161
-11370993 70 16732704952062348274
-11646440 116 17775010123669010659
-11796584 16 17385723595491714331
-11963148 33 18340199782340698199
-12107183 9 16375481140169634561
-12107698 1 16877659084511114636
-12166972 35 18260832583824782548
-12236239 1 18186519900159796824
-12467345 10 17095238124853409714
-12516196 113 17989489632433555353
-12553582 1 18059849563111461297
-12670546 56 16443339845408718141
-12730499 353 16128661864218651206
-12788726 201 18410855421568876745
-13140716 1 18057317499258918866
-13224815 77 17987795207199104873
-13533116 47 16588019082896804698
-13583140 156 17531250581834674128
-13862211 1 18273213105610834147
-13911987 19 18412261757080757189
-14787075 74 18336549399382491963
-14790565 3 18130518503796755920
-14840074 17 17561360686508244013
-14863182 85 18272377451326103246
-15537594 2 17704068491305453231
-15788980 27 16153712015879704409
-15849732 13 18040999553677708806
-1601671 61 18272088318253651310
-17349148 13 18410292476084020976
-1813 80 17775295962491470029
-19489759 90 16443062790201320397
-20028762 73 17559671918616719847
-20715895 44 17608075486656081893
-21033650 10 16734683944048588132
-21641784 216 18337408057634523692
-22149856 69 18199769011106469163
-22956985 138 18049722915118344290
-23536379 177 16732979821405880217
-23557571 272 17821728312994431029
-23559900 14 18046628910534424266
-23569914 152 16334703449720655709
-23569943 247 16986617276699324478
-24771293 8 17560228241082065072
-34797466 226 17603878805338227559
-404807 14 16159869074694643066
-4073 2 15068631516878524720
-4325135 7 18113619001866964871
-4340502 62 17458346355390639434
-5104073 3 18057328288433356475
-6669772 16 17972316484837093112
-7495541 125 18113621235060327401
-77296 10 16877939421352730425
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.15
-13.02
-1.99
-1.84
-7.28
-0.43
-0.16
--0.75
--0.24
--0.78
-0.19
--0.61
--0.12
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1186.821
-
-> <PUBCHEM_SHAPE_VOLUME>
-294
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1916891.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1916891.sdf
deleted file mode 100644
index 1878d37bd530e42f8b3c8cb1696157248f2a2106..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1916891.sdf
+++ /dev/null
@@ -1,425 +0,0 @@
-57394653
-  -OEChem-10052115173D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-   -1.2260   -3.2920    0.7339 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6305    0.8986    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8521    1.7499   -0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5768   -0.4115    0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9943   -1.1936    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4731    0.9295    0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2248    3.9088   -0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3366    0.5266   -0.9015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2697    0.4912    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2164    1.9013   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1683   -0.5764    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1059    0.7762    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1122    0.3023    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6147   -0.9821    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6383   -1.8542    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7445   -2.0559    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2997    2.9812   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4198    3.2453   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4172   -0.0162   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6843   -0.0402    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5335   -2.4846   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9453   -0.1996    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0839   -0.9475   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6183   -0.9953   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3930   -0.5518    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0671    0.9449    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7797    0.1328    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0179   -1.9028   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3069    0.4049    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2851   -1.9268   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7860    0.7054   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0156   -0.4682   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7640    1.1403   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2991   -2.7036    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7656    3.1597   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3608    3.7720   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8523    1.8537    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4295   -2.3080   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8120   -2.9589   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7711   -3.1416    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1173   -0.9399   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6104   -1.0276    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7009   -1.5793    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1201    1.9543    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3438    0.9318    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0473    0.7163    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2302    0.7369    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0162   -0.9122    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7611   -2.6238   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9952    1.4387    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0128   -2.6695   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0304    1.4942   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2957   -0.2149   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2008    1.0242   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9334   -0.5640   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4212   -0.1597   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4227   -1.4576   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 15  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 24  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57394653
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-74
-21
-60
-30
-98
-58
-99
-78
-77
-85
-51
-43
-114
-69
-122
-64
-86
-55
-113
-25
-35
-80
-50
-57
-49
-24
-59
-79
-82
-105
-94
-23
-66
-111
-27
-65
-115
-54
-56
-117
-81
-84
-37
-108
-116
-121
-97
-45
-41
-104
-76
-70
-12
-73
-34
-39
-109
-96
-103
-101
-62
-92
-15
-42
-118
-31
-13
-95
-107
-29
-44
-10
-33
-93
-112
-83
-63
-67
-102
-71
-119
-5
-89
-20
-17
-72
-100
-91
-88
-4
-68
-106
-22
-120
-3
-32
-48
-90
-75
-7
-14
-36
-8
-38
-46
-2
-52
-53
-9
-87
-18
-6
-40
-16
-110
-47
-19
-28
-26
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 -0.24
-11 0.18
-12 0.58
-13 -0.15
-14 0.12
-15 -0.15
-16 0.19
-17 0.04
-18 0.08
-19 0.1
-2 -0.57
-20 -0.14
-21 0.3
-22 0.62
-23 -0.15
-24 -0.15
-25 -0.14
-26 0.14
-27 0.41
-28 -0.15
-29 -0.29
-3 0.33
-30 -0.15
-31 0.27
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-4 -0.63
-41 0.15
-42 0.15
-43 0.15
-49 0.15
-5 -0.48
-50 0.15
-51 0.15
-6 -0.55
-7 -0.57
-8 -0.81
-9 -0.02
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 6 donor
-1 8 cation
-3 3 7 17 cation
-3 4 6 12 cation
-5 3 7 10 17 18 rings
-6 19 20 23 24 28 30 rings
-6 3 4 9 10 11 12 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-036BC5DD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.1408
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.8
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18047758383943377419
-10816530 90 18187651344854049292
-11211813 89 18260552229755031308
-11297010 23 18411128131424743047
-11409948 41 17988072289121319575
-12373685 5 16845568755354082509
-12741549 16 17632571631656411840
-12838862 33 18336813256545642889
-13617811 41 18186807950794630948
-13811026 1 18341896272677476428
-14117953 113 18408319982789962533
-14294032 229 17387697094241475212
-14675019 173 17458347463561189605
-14725015 67 18267590105444484030
-15131766 46 16373565009672671804
-15183329 4 18411992359984618514
-15198563 99 18189907417944326132
-15347591 1 18118970436733943249
-15420108 30 17766296283407869784
-15439362 3 17972888230941585220
-15461852 350 16630528453496025929
-15849732 13 18131070432884434367
-15927050 60 17690852159281081064
-16087824 20 18335420136648449981
-16120349 18 17989201573382840744
-17492 89 17978236281073569586
-18335252 114 18410007750139100197
-21521721 280 7925624492999212060
-21792934 111 18409440402487697896
-21792938 131 17896312520808956202
-21792961 116 17895471427986733614
-22311459 1 18408323272107144163
-23559900 14 18270680986198283346
-23569917 315 18342184405788263991
-23576562 1 18043255828414800183
-24893992 56 18186804712647999603
-249057 25 17489602176955411025
-249057 3 18410857681180421119
-3004659 81 18113627807230306342
-3103668 31 18115585933353748509
-3178227 256 18188507838309473867
-335352 9 18409169925998487852
-3633792 109 18343303643814624113
-4144715 1 17972044900721335091
-58902169 19 18201994470038553125
-59682541 35 10231750102808567477
-59755656 215 18334860485013302823
-6371380 46 18114181964652651259
-9663363 56 18335137588567621256
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-615.52
-25.1
-3.07
-1.15
-31.85
-1.69
-0.29
--4.06
-7.1
--2.4
-0.36
-0.29
--0.27
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1337.83
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1922224.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1922224.sdf
deleted file mode 100644
index 4c42388409bb4c45f8966301bdc1095ae984b549..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1922224.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-54764923
-  -OEChem-10052115173D
-
- 71 73  0     1  0  0  0  0  0999 V2000
-    2.5746    2.9967   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4656   -3.6612   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2939    1.3717   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0744    0.5776    0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.4141    0.6459    0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.2446    1.0186   -0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5104   -0.8786    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0946    2.8478    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0213   -0.8469    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4477    2.5255   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2273    3.3941   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5149    1.2531   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8434    0.9126    0.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.4274    0.1981    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3468    2.2492    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6296    0.3165   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7543   -0.2044    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8011   -0.4781   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4549   -0.9803   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3576   -2.0949    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5843    0.0002    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0976   -1.7084   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8244   -1.8878   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6640   -0.7516    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1771   -2.4604   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2859    1.3136    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9603   -1.9820    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4144   -0.5998    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6677   -3.0869    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0264    0.7681    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3262    0.9174    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1972    0.8636   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0125   -1.5308    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3255   -1.2641   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0955    2.9642    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9018    3.4739   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5377   -1.3749   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2414   -1.3715    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6755    2.6594    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3890    4.4113   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1605    3.5082   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7803    0.2373   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6299    1.5361   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3173    1.9205   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9101    0.9642   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1548   -0.8631    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6587    0.4934    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1517    2.3512    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4298    2.3450    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8950    3.0968    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9766    1.3318   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3499   -0.0585   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8410   -0.3694    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7015    3.9339   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3720   -0.8212   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3019   -2.2201    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9819   -3.0281   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4916   -2.0914   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8734   -1.8222   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2825   -0.3941    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1529    1.6711    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4578    1.2230    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0698    2.0993    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8036   -2.5586    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3446   -0.5890    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8987    0.2864   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4713   -0.5022    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6671   -3.1964    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2802   -4.0144   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7063   -2.9735   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2420   -4.0434   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 54  1  0  0  0  0
-  2 25  1  0  0  0  0
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-  3  5  1  0  0  0  0
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-  4  7  1  0  0  0  0
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- 14 16  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
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- 16 52  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 53  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 55  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 58  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 59  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 60  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 61  1  0  0  0  0
- 26 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 27 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 29 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-54764923
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-74
-72
-88
-87
-32
-75
-69
-33
-47
-55
-31
-71
-53
-86
-22
-37
-58
-64
-38
-52
-66
-44
-49
-12
-40
-35
-84
-42
-65
-43
-13
-78
-27
-23
-57
-46
-45
-63
-73
-89
-56
-34
-82
-3
-39
-20
-36
-61
-83
-30
-7
-62
-54
-80
-24
-81
-18
-6
-77
-68
-76
-60
-17
-15
-26
-25
-70
-4
-50
-59
-67
-29
-48
-41
-85
-19
-79
-9
-16
-14
-11
-21
-51
-10
-5
-28
-2
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.68
-10 0.28
-13 0.14
-16 0.14
-17 -0.29
-18 -0.14
-19 -0.29
-2 -0.53
-20 0.14
-21 -0.14
-22 -0.15
-24 -0.15
-25 0.08
-26 0.14
-27 -0.15
-53 0.15
-54 0.4
-55 0.15
-58 0.15
-60 0.15
-64 0.15
-71 0.45
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 15 hydrophobe
-1 2 donor
-3 23 28 29 hydrophobe
-5 3 4 5 7 9 rings
-6 18 21 22 24 25 27 rings
-6 3 4 6 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0343A57B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.3574
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.658
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11743843573582657039
-10411042 1 18409449180530458005
-11211813 74 9222965763757754803
-11828532 37 18041568043448651386
-12120059 9 18265309773112758479
-12166972 35 18343022207081682328
-13248334 5 18122064475076870941
-13533116 47 18341332313565457505
-13540713 5 18266762266860631373
-13685833 64 18410855473086916875
-13782708 43 18113058250794354577
-13811026 1 18411975836949778567
-13862211 1 18407761434497303513
-14216079 64 18410011039730835291
-14565420 104 11455901247364659853
-15183329 4 14779261990671567343
-15510800 12 18186811304906243747
-16994733 274 10952052239128631239
-1768 124 18272651255517843550
-17980427 23 12823284719772804993
-18335252 98 18341330067755997442
-18603816 31 17417518225557931527
-19301679 30 18343586213728777260
-20028762 73 18342178890580354831
-2026 5 18408601453440927499
-20691028 202 9799400131554748434
-21130935 74 18272090440347544346
-21197605 99 18343865507369108166
-21267235 1 18408606976704455907
-21424621 283 10231761089266416599
-21682296 61 18409453578908700451
-21792934 111 18273209825263752769
-22224240 67 12031792466093655981
-23522609 53 18047226048491364844
-23559900 14 18191021403911900193
-23569943 247 18049726213536995450
-3004659 81 17895484644260285292
-3103668 31 17968933086058980757
-3383291 50 18333732437871343587
-3504750 166 18131632266921695173
-4112364 45 13973675182755465904
-4340502 62 15052021173016003252
-474113 269 18341890806175892391
-5104073 3 17917714578165629096
-5718773 13 18410012152412026079
-5758199 1 10087644801926904499
-6081469 158 18113612427026448087
-9689198 14 9655580729724190999
-9831232 110 18198630943372790654
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.07
-23.31
-3.74
-1.05
-19.68
-0.19
-0.08
--27
--3.22
--0.59
-0.66
--1.03
-0.11
-0.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1209.331
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1922225.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1922225.sdf
deleted file mode 100644
index 55cbd8ad06866756642beae38b83348ac2bd8a9a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1922225.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-10047202
-  -OEChem-10052115173D
-
- 72 74  0     1  0  0  0  0  0999 V2000
-    2.7306   -2.8330   -1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6425    0.9785   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9118   -1.9530    0.4210 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3588   -1.0874    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9868   -0.8453    0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0445   -0.2113    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4709    0.0405    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6488   -1.9063    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8409   -2.6205   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4219   -1.3087    0.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0871   -3.0318    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4330   -3.4555   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6943   -2.7060   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8806   -1.0144    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4169   -0.1334    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8430   -2.2327   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9517    0.0132   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4612    0.7391   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1541    0.9101   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4679    1.8682   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8650    1.5962   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0663    2.0908    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3448    0.5277   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0947    3.0347    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9962    2.3234   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9315    1.9252   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1917    2.9055    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4700    1.3426   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7908    2.5121    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3935    2.5314    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3764   -0.4249   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9322   -0.2454   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2894   -0.7197    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5917    0.7321    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6780    1.0974    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9433   -0.2099    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6575   -2.6267    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8603   -1.8548   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6760   -3.2931   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5100   -1.8713    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2044   -2.5958    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2345   -3.7143    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9653   -3.6575    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3816   -4.3745   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5338   -3.7500   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7869   -1.6343    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8652   -0.5186    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4197   -0.5346    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1658    0.4847    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9362   -2.3128   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5076   -1.8742   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4953   -3.2556   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0101   -0.4643   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0587    0.6367   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4769    1.1812   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6982    0.1425   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0648    0.5229   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4110   -0.3988   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7743    3.8738    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0857    3.1800    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9653    3.4058   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9711    1.9672   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9449    2.1367    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1801    1.3625   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9140    1.6672   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7600    2.9920   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1500    3.8348    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9747    2.5963    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8907    3.5004    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5247    1.8180    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2629    3.1750    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3132    1.6574   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 28  1  0  0  0  0
-  2 72  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 57  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 58  1  0  0  0  0
- 24 59  1  0  0  0  0
- 24 60  1  0  0  0  0
- 25 61  1  0  0  0  0
- 25 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 26 64  1  0  0  0  0
- 26 65  1  0  0  0  0
- 26 66  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 67  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 29 70  1  0  0  0  0
- 30 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10047202
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-25
-13
-28
-4
-37
-21
-34
-26
-31
-9
-14
-33
-40
-3
-5
-16
-35
-30
-29
-17
-27
-19
-36
-24
-42
-15
-38
-39
-20
-7
-32
-12
-18
-11
-6
-1
-41
-22
-8
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-12 0.06
-13 0.45
-17 0.14
-18 0.14
-19 -0.14
-2 -0.53
-20 -0.28
-21 0.14
-22 -0.14
-23 -0.15
-24 -0.3
-27 -0.15
-28 0.08
-29 0.14
-30 -0.15
-58 0.15
-59 0.15
-60 0.15
-67 0.15
-71 0.15
-72 0.45
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 16 hydrophobe
-1 2 donor
-1 24 hydrophobe
-3 21 25 26 hydrophobe
-5 10 15 18 20 21 hydrophobe
-5 3 4 5 6 7 rings
-6 19 22 23 27 28 30 rings
-6 3 4 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00994EE200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.1848
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.761
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18114730539266240284
-10483366 6 18271808995166813448
-105312 117 18337109072138657726
-10673678 19 18341614785401367991
-10675989 125 18265897943351207427
-11297010 23 18202568359036307246
-11578080 2 18333448733706119031
-11621639 254 17910668001733115901
-12293681 160 17989492921882593523
-12422481 6 17675925399801555876
-12769317 202 18343581837030249168
-13150687 139 18343024367423494654
-13540713 4 18263946413355313483
-13673619 4 11167939160681692521
-13690498 29 17487327382193044543
-13911987 19 17988927769280835707
-13944108 23 18196373624030517136
-14117953 113 18201163149291362166
-14251764 30 9079119951097225252
-14747281 78 18200888262282292869
-14950920 106 12685103574898868373
-15082195 135 18059573533931716747
-15183329 4 18272089383427120881
-15198563 99 17766836504779878839
-15238133 3 17385734625057011052
-15510800 12 11743830391769116861
-15575132 122 18339646740611850320
-15803439 3 17275103959260831094
-15961568 22 18186801357793699493
-17899979 129 18270405967005817517
-17980427 26 18188757358545930947
-18335252 114 18341609274858061638
-19438510 23 18259704493236290009
-20715895 44 18411417306618016112
-21033648 29 17676498236907036891
-21859007 373 18340759425812269440
-22121540 332 18115582635171364452
-22393880 68 18130503140671642818
-23559900 14 18270966717731223050
-2838139 119 18338517551271781326
-4058900 60 18335709320927725810
-4112364 45 17749941160151362659
-4173938 306 17632004326511128128
-439807 62 12031785873071319925
-46194498 28 18126844894399471143
-6327066 14 18410574024159935652
-7970288 3 9222963560006956432
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-605.65
-18.93
-4.42
-1.51
-7.34
-1.04
--0.11
--24.62
--7.79
-0.24
--0.51
-0.7
-0.17
-1.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1257.802
-
-> <PUBCHEM_SHAPE_VOLUME>
-346.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1929238.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1929238.sdf
deleted file mode 100644
index b7747cee960ca65d517201dcc6d970263a1850f6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1929238.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-53384644
-  -OEChem-10052115173D
-
- 69 71  0     0  0  0  0  0  0999 V2000
-   -1.4897    4.2117    1.2088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3301    7.3384    0.5011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7512   -0.7443   -0.2887 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2107   -1.9356   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5926   -2.2480    2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0070    1.9453   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5054   -2.7048    0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3894   -1.9753   -0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0641   -1.3069   -0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5392    0.4149    0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9464    2.6669    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8061   -2.9121    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7816   -1.7919    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4810   -2.8126   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2079   -3.0763   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1905   -1.6348   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8164   -2.2693   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6886   -1.8606   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9622   -2.4264   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5916   -2.3441    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8629   -2.0427    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6423   -0.9913   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8794   -2.9982    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4704   -2.4663    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2087   -4.6101   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5035   -2.9737   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2077   -0.7770    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8295   -0.1640   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5519   -1.7022    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9386    1.7140    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9626    4.0521    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1025    4.8857    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0833    4.5792   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0472    6.2465    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1387    5.9400   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0733    6.7737   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1889   -3.8927    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6745   -2.9366    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2824   -0.8161    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5792   -1.7593    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5492   -2.8513   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9468   -3.7670   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9937   -0.6862   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8130   -1.5298   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0387   -2.9244    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0418   -2.8449   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3547   -0.4141   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3937   -0.3574    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7984   -4.0481    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3697   -2.5070    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6279   -1.4191   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3784   -3.0175   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3851   -5.1208   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1126   -4.7986    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1426   -5.0815   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6285   -1.9319   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6717   -3.3937   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4160   -3.5156   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6260    0.3644    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5142    0.0960   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7139    0.7212   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8957   -0.4102   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0564   -2.6084    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6207   -1.9417    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4146   -0.9111    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1085    2.3309    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9529    4.0163   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0106    6.3522   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1340    7.8317   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 20  2  0  0  0  0
-  6 30  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 66  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 26 58  1  0  0  0  0
- 28 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 28 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 29 64  1  0  0  0  0
- 29 65  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 67  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53384644
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-112
-21
-2
-56
-93
-41
-17
-61
-43
-66
-90
-5
-126
-108
-115
-71
-139
-107
-123
-103
-75
-55
-59
-58
-141
-121
-117
-57
-114
-47
-95
-78
-127
-81
-51
-134
-158
-146
-32
-128
-159
-130
-99
-137
-119
-29
-14
-73
-12
-64
-30
-133
-76
-63
-147
-48
-104
-37
-15
-6
-84
-46
-153
-132
-145
-144
-138
-28
-33
-116
-136
-23
-65
-106
-86
-156
-143
-26
-89
-85
-67
-20
-77
-10
-154
-53
-31
-60
-69
-24
-13
-39
-152
-118
-79
-70
-25
-148
-129
-40
-80
-101
-45
-98
-49
-87
-35
-157
-62
-94
-111
-113
-122
-150
-50
-19
-54
-16
-96
-18
-110
-97
-38
-34
-142
-11
-151
-83
-3
-7
-9
-125
-109
-124
-131
-72
-149
-88
-27
-44
-155
-36
-8
-4
-91
-140
-68
-135
-120
-74
-42
-52
-82
-22
-105
-92
-100
-102
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.49
-11 -0.55
-12 0.3
-13 0.3
-14 0.3
-15 0.18
-16 0.06
-17 0.3
-18 0.57
-19 -0.14
-2 -0.18
-20 0.72
-21 -0.09
-22 0.27
-23 -0.15
-27 0.1
-28 0.27
-29 0.27
-3 -0.08
-30 0.69
-31 0.12
-32 0.18
-33 -0.15
-34 0.18
-35 -0.15
-36 -0.15
-4 -0.57
-49 0.15
-5 -0.57
-59 0.37
-6 -0.57
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.66
-8 -0.66
-9 -0.81
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 9 cation
-4 15 24 25 26 hydrophobe
-5 3 19 21 23 27 rings
-6 31 32 33 34 35 36 rings
-7 7 8 12 13 14 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-032E95C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.2694
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.789
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 17904757787721475670
-10462674 296 18339925897040100625
-10675989 125 18193838365482182393
-11297750 10 18128523891842440418
-11386260 185 18339911693667272207
-11479125 193 17905612456359722401
-11991303 11 17546459877748986030
-13590594 115 18338242561242163306
-13944108 23 18262517125274088621
-14028597 1 17678165011173723962
-14068700 686 16823632060131246880
-15082195 135 17981586467813841631
-15198563 99 18267310820082488406
-15264996 163 18118405038607770853
-15320295 198 18187632567837157053
-15400415 2 17473825508390467557
-15629462 23 18046072561877575211
-16988056 13 18337388343849880036
-16992779 147 18123203552501501745
-18365409 1 17760941644959251924
-19301679 30 18194678164564244394
-19311894 1 18267019458064928487
-21987440 362 17613435962387130940
-23576562 1 18270120252549285735
-3103668 31 18122065299466855740
-376196 1 17613143487945797314
-4066623 53 18412543180849974344
-4173938 77 18341326773653511191
-4394409 98 17621034695868280720
-7288768 16 17176009563812118883
-9658208 31 17620465815308405818
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.94
-13.81
-12.01
-1.55
-9.61
-34.14
-0.06
--24.01
-3.32
-6.01
-0.32
-0.21
--1.41
--1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1441.246
-
-> <PUBCHEM_SHAPE_VOLUME>
-412.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933288.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933288.sdf
deleted file mode 100644
index 2164345fdb6f4a6f993b6d99fd5c37e65ea12d19..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933288.sdf
+++ /dev/null
@@ -1,376 +0,0 @@
-53246941
-  -OEChem-10052115173D
-
- 64 68  0     1  0  0  0  0  0999 V2000
-    6.9890   -0.2500   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4412   -3.4185    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5269   -0.1457   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1204    1.2483    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5053    0.1572   -0.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5941   -1.2715   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9245   -1.8245    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6852    4.0639    0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1986    1.2788   -0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8431    2.1150    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6033   -1.1750    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8070   -0.6589   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1754    1.6095    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3116   -2.3712   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4696    1.8632   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6799   -2.0322   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0421    0.1016   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2080   -1.1676    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6122   -3.5951   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5353   -2.3932    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2257   -3.5915    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7602    1.2620   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0801    2.0978    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9875   -1.0177   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9087   -2.4127    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8671    0.1052   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3332    3.2851   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1038   -1.1413    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8811    1.0138   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4246   -1.5205    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1898    0.6199   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4589   -0.6242    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4418    4.8238   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6445    4.9661    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1157    1.3650    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9581    3.1526    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1459    2.1586    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0215    0.7352    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6448    2.3844    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9764    1.2656   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0817    2.8848   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5363    1.8990   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4999   -2.7259   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9680    1.8025    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6982   -0.2242    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1415   -4.5371   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7046   -4.5458    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4442    1.8826   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0292    0.8539   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3824    1.4796    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8474    2.4388    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5768    2.8713   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0003    3.9021   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0568   -0.5323   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6805    1.9825   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6440   -2.4848    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0125    1.2961   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4864   -0.9020    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1285    5.5238   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9413    5.3923    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1956    4.1489   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1537    5.5400    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0820    5.6777    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4577    4.4166    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 24  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53246941
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-49
-5
-33
-25
-54
-58
-42
-55
-68
-17
-39
-40
-52
-70
-14
-38
-36
-66
-57
-27
-15
-4
-53
-2
-9
-23
-50
-34
-46
-6
-7
-8
-30
-16
-48
-37
-26
-22
-51
-56
-71
-12
-67
-29
-64
-13
-21
-41
-59
-11
-69
-10
-24
-3
-60
-62
-32
-47
-61
-65
-20
-19
-28
-43
-45
-31
-18
-35
-63
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-11 -0.15
-12 -0.24
-13 0.3
-16 -0.15
-17 0.71
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-21 -0.15
-22 0.26
-24 0.25
-25 0.54
-26 -0.15
-27 0.27
-28 0.23
-29 -0.15
-3 0.05
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.27
-34 0.27
-4 -0.73
-43 0.15
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-5 0.05
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.49
-7 -0.57
-8 -0.81
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 6 donor
-1 8 cation
-5 3 11 12 14 16 rings
-5 5 7 24 26 28 rings
-6 11 14 18 19 20 21 rings
-6 26 28 29 30 31 32 rings
-7 3 4 9 10 12 13 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-032C7BDD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.0689
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.068
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18338222765901575351
-10190206 1 18048632402042770156
-10290309 65 18114734924881984847
-10864689 126 18410853240062833509
-11646440 116 18410017666933750081
-12925494 130 18192987111564592645
-13402501 40 18410008862007966129
-13560911 43 18187643583578827808
-14117953 113 18408604777006298948
-14394314 77 18340774728701902993
-15274700 259 17606092054638885829
-15276724 80 18196935479426277517
-15320467 1 18410574002384568041
-15351339 4 18263352608757212313
-15419008 145 18264758875691865994
-15483637 11 18123188991766373809
-15890870 6 18334016120523871758
-15961568 22 18410859832510591983
-15968369 153 18129924699019357984
-18608769 82 18408322206955365102
-19611394 137 17970642989558753307
-21033648 29 18198330953071297274
-221357 26 18343303626608608198
-23559900 14 18408881854015326863
-24771750 20 17899988419739443333
-3004659 81 18040715895966691740
-350125 39 18408323276665849070
-4073 2 17894919550222606051
-4093350 32 17489873721545577342
-46194498 28 17987241023527935638
-469060 322 18338246985264635489
-50150288 127 17128733492875586513
-5265222 85 17109048257446069557
-5776283 40 18265342879718000604
-59755656 215 18409730655949851654
-6004065 56 18339634668302962487
-653340 110 18339921494471684232
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-658.08
-17.17
-5.58
-0.97
-10.73
-5.14
--0.01
--1.74
-0.76
--0.81
--1.14
--0.53
-0.52
-1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1434.626
-
-> <PUBCHEM_SHAPE_VOLUME>
-358.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933538.sdf
deleted file mode 100644
index 0ff209a0cbaa4b2d51f3f2f8f8091f6a7a48bf83..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933538.sdf
+++ /dev/null
@@ -1,420 +0,0 @@
-57396882
-  -OEChem-10052115173D
-
- 58 63  0     1  0  0  0  0  0999 V2000
-    6.5885    3.0093    0.8563 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2209   -3.4365   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5925    1.1773    0.4740 N   0  0  2  0  0  0  0  0  0  0  0  0
-    0.3281   -2.0814   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4057    4.4550    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5358   -0.1208   -1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7867   -0.9922    0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7210   -0.0437   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0755   -0.6558    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6857    0.7483    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2938   -0.7519    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9368   -2.4518    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5923    2.1852    0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.7002   -3.0458   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4387    2.5870   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4475    3.4064    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1022   -3.2088    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3894    3.7329   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2269    4.8932   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6069   -4.4037   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6852   -2.3434   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0179   -4.5727   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7781   -5.1657   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5900   -1.1863   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6088   -0.9571    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5062    0.8002   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1979    0.2966    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8215    2.0279   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2563    1.0538    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5832    2.2835    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8754    2.7612   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3994    0.0844   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7547   -0.4134   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1741   -0.6901    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7986   -1.3517    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7237    0.6898    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1286    1.4184    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1908   -0.2121   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2511   -0.1936    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6022    1.7705    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6652    1.7547   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4072    2.9025   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6481    3.1414    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4267    3.8090    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2004    4.0817   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4246    3.3696   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0642   -2.7591    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9739    5.6616   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2412    5.3582   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2802    5.2524    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3339   -4.8933   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9184   -5.1805   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7274   -6.2297   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8900   -0.0261   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9014   -1.6179    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2709    2.4007   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8163    0.6937    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1461    3.7190   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 56  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57396882
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-100
-102
-94
-66
-7
-114
-117
-57
-38
-49
-90
-96
-88
-53
-32
-112
-6
-15
-75
-46
-92
-105
-30
-21
-78
-116
-106
-85
-10
-43
-101
-73
-60
-83
-91
-48
-95
-68
-12
-113
-40
-99
-47
-14
-5
-63
-97
-109
-84
-20
-39
-111
-81
-37
-82
-107
-59
-44
-118
-58
-24
-110
-67
-71
-51
-18
-80
-108
-61
-56
-87
-69
-28
-52
-70
-72
-50
-76
-35
-16
-74
-104
-65
-86
-64
-23
-26
-115
-103
-93
-31
-42
-8
-79
-62
-36
-98
-17
-29
-41
-89
-22
-27
-77
-13
-25
-9
-54
-2
-19
-45
-33
-4
-55
-34
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.27
-11 0.3
-12 -0.14
-13 0.27
-14 0.12
-16 0.27
-17 -0.15
-19 0.27
-2 -0.57
-20 -0.15
-21 0.71
-22 -0.15
-23 -0.15
-24 -0.24
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.81
-30 0.19
-31 -0.15
-4 -0.48
-47 0.15
-5 -0.9
-50 0.36
-51 0.15
-52 0.15
-53 0.15
-54 0.27
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 0.03
-7 0.14
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-5 3 7 8 9 10 rings
-5 4 7 11 12 14 rings
-5 6 24 25 26 27 rings
-6 12 14 17 20 22 23 rings
-6 26 27 28 29 30 31 rings
-6 5 13 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-036BCE9200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.4322
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10256941 240 18265590200265460256
-10258939 38 18041582269065482353
-10439779 11 18337940269218949344
-10670039 82 18123205751593309412
-10673678 19 18123469380817998137
-10675989 125 17908138776680914832
-10838868 217 17973424530891453152
-10937287 8 18339360751877628165
-11386260 185 16825009748348518125
-11477941 20 17695345168009236308
-11582403 64 17533490145824804755
-12107183 9 18190726571692576290
-12788726 201 18190730024202911899
-13944108 23 17253444405138834316
-13965767 371 18041840597946378222
-14294032 229 18339654433293936065
-14394314 77 17617106140863992349
-14848178 96 18196368117745079265
-15400415 2 18267021665874460016
-15961568 22 17332525082655007056
-16087824 20 18339924944137868975
-16988056 13 17111843769848032269
-16992779 147 17622744015732789369
-19319366 153 17983567516841106781
-20238998 120 17979070810931587047
-20715895 44 18121773937655180424
-21033650 10 18118707610890217476
-21133410 90 17690826179397980903
-21304303 282 18125973080088904799
-21641784 216 17978524348618903326
-21792964 463 17459478929613220551
-21796203 349 17107660634990049067
-21860390 5 17622165663624925239
-22907989 373 18339631356445561279
-3418910 222 17399805286117850548
-376196 1 18117561713167459803
-469060 322 17907317780849974530
-550186 72 18050003599556659244
-6036956 94 17972323081601080765
-6523845 18 17981081589352898399
-653340 110 18267018552143742708
-6608658 132 17829908868399223756
-6677587 24 16669875409262007733
-7399639 24 18192453908780880499
-7808743 9 18340772653920449416
-9849439 229 18339925913534134737
-9981440 41 18337112263700253321
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-604.9
-11.77
-7.96
-1.3
-15.86
-1.83
--0.21
--16.5
--0.52
--10.8
-1.92
--0.64
--0.92
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1347.568
-
-> <PUBCHEM_SHAPE_VOLUME>
-326.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933550.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933550.sdf
deleted file mode 100644
index c895dbe87d58987cc352909fa5625a84b8fd0096..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933550.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-56835089
-  -OEChem-10052115173D
-
- 55 60  0     1  0  0  0  0  0999 V2000
-    5.8992   -2.9023    0.8850 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3733    3.6827    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3949   -1.8321   -0.4447 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2028    1.9617    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2889   -5.3397   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4142    0.5002    0.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0647    0.4579   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7379   -0.6807    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3506    0.0940   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6478   -1.4080   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5387    0.5341   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1367   -3.0299   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.5034    1.8463   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4082    2.6847    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8784   -3.4763    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7268   -4.2492   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0606   -4.9912    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8009    2.3382    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5901    4.0263    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0733    2.5038    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9927    3.6836    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8942    4.5218    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1971    1.5669    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1942    1.5755   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5400   -0.1872    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0513    0.4705   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1386   -1.3291    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2167   -0.0347   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2939   -1.8117    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8265   -1.1762   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3532   -0.7707    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8253   -0.5402    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5098    0.3296   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2262    0.6279   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6910   -1.5690   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0012   -1.9428   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2764    0.0119    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0721    0.1178   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2183   -2.8644   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5656   -2.9982    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8527   -3.2464    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1423   -4.2476   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6364   -4.3520   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9125   -5.3084    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1638   -5.4911    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6562    1.6982   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8475   -6.2275   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7642    4.7007    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9999    4.0859    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0587    5.5682    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8437    0.2570    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2985    2.2972   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7249   -1.8247    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6426    0.4509   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7259   -1.5702   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56835089
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-49
-19
-43
-35
-5
-62
-65
-61
-54
-28
-55
-8
-7
-40
-34
-45
-48
-60
-41
-56
-53
-6
-33
-20
-38
-13
-10
-29
-52
-47
-63
-17
-27
-11
-26
-50
-59
-16
-15
-64
-39
-46
-30
-51
-57
-18
-37
-25
-31
-24
-44
-23
-36
-42
-21
-22
-2
-14
-9
-58
-4
-32
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.27
-11 0.3
-12 0.27
-13 -0.14
-14 0.12
-16 0.27
-17 0.27
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.71
-21 -0.15
-22 -0.15
-23 -0.24
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.81
-30 -0.15
-4 -0.48
-46 0.15
-47 0.36
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-51 0.27
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 0.03
-7 0.14
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-5 3 7 8 9 10 rings
-5 4 7 11 13 14 rings
-5 5 12 15 16 17 rings
-5 6 23 24 25 26 rings
-6 13 14 18 19 21 22 rings
-6 25 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-03633C1100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.2108
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 18052249596706302807
-107951 10 18198065772556754087
-10928967 22 18124602143766257422
-10940486 97 18334584508090922156
-11014199 57 18337955722035993732
-11227688 84 17837483416618556820
-114674 6 17325763081305554523
-11763715 3 17974592465168091797
-11991303 11 18186518792200542839
-12236239 1 17971765376345792704
-12633046 712 17975973482417949351
-12788726 201 18408877447901504235
-13726171 33 17985578686970443604
-13785724 45 17980780538343124703
-14040221 310 18337686273943203588
-14251757 5 18411986827702776868
-14508693 111 18189313784986634986
-14659021 117 18337654361592694800
-14790565 3 17907299853793481064
-14866123 147 18340205198636199963
-15042514 8 18412268350472890401
-15131766 46 17024340550375951076
-15250474 111 18334854988141063606
-15320294 125 17899408689332711722
-15439362 3 16895955735455809853
-15927050 60 17982167813048095623
-16628084 112 18191576463915505287
-16719943 64 18196089932665272776
-17859628 70 17257937525098431043
-17909252 39 18194124247052549674
-20771845 38 18051695439051142097
-20775530 9 18116147959936127402
-21133410 171 17617040002637143706
-21133410 52 16473438204000549468
-21133665 82 17767971935603558206
-21315759 227 18190446354745325654
-21703447 108 18127679650915608128
-22849339 104 18268732540062001236
-23559900 14 18130499731380941016
-24893989 43 16041705101493383422
-3383291 50 18339637833424730595
-3737641 26 17977955905264867534
-4015057 19 16915348079869797696
-4073 2 18412259507525196098
-44062 13 18341897355426018582
-44426695 248 17765196867012972097
-44880168 125 17345777281440247990
-4616759 239 18058150775419360864
-463206 1 18337387120364566498
-508706 21 18272660004376652174
-5309563 4 17979640361384533639
-5385378 56 17477210427666307265
-5912855 24 18265910226725967724
-613672 6 17980456160426066443
-6376802 90 18044345392398081076
-7970288 3 18123191470099764070
-79837 15 18269280067141361569
-9981440 41 18050295760929013049
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.32
-11.21
-7.42
-1.24
-19.28
-4.86
-0.31
-6.54
-0.11
--12.14
--2.22
--0.21
-0.78
--0.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1309.923
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933551.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933551.sdf
deleted file mode 100644
index e787dc0192d3762bebfb4248549be1657f885804..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933551.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-57395116
-  -OEChem-10052115173D
-
- 61 66  0     1  0  0  0  0  0999 V2000
-    3.8909    2.0022    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4585    0.0289   -0.5534 N   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5967    1.6357    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5240   -2.0980   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7042   -1.1325    0.9573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7772    1.6153   -0.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0407    1.1494    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1730    1.4981   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3412    0.5082   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4527    0.7266   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7975   -0.4435   -0.2369 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2693    2.9774   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8491   -0.9277    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1003    2.9529    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1990   -1.5672   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2132   -1.5444    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5707   -2.6319    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.9801    4.1709   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7820    4.1180    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9286    1.2655    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3040    5.3452    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9685   -3.1847    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0681    5.3184    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2294   -0.1684    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0493   -0.7893   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1710   -2.3740    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0221   -2.1858   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9076   -3.6365    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6416   -3.3110   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5338   -4.7379    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3878   -4.5799   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8164    0.8533    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8043    1.9378    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3444    1.1545   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5106    2.4584   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1315   -0.3128   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2434    1.0329   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2989    0.1607    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7010    0.0149   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5204    0.3787   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6890   -0.1081    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0665   -1.6758    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2508   -1.2104   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4644   -2.3829   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2019   -1.9692    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9763   -0.7548    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8574   -3.4618    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0400    4.2015   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2145   -1.3526   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8404    4.1325    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8431    6.2877    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7337   -2.4036    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0230   -3.6165    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2233   -3.9748    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5822    6.2413    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0771   -0.9618    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6097   -0.2952   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2427   -3.7603    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3095   -3.2023   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3506   -5.7327    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8630   -5.4515   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 56  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57395116
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-114
-35
-127
-63
-130
-133
-71
-48
-31
-82
-46
-51
-80
-66
-128
-15
-104
-131
-116
-118
-21
-64
-27
-13
-68
-62
-11
-92
-125
-28
-111
-110
-42
-123
-73
-24
-129
-5
-115
-83
-56
-112
-103
-14
-61
-98
-47
-94
-17
-121
-12
-67
-74
-22
-95
-90
-113
-72
-23
-126
-99
-117
-100
-60
-18
-55
-96
-2
-76
-120
-65
-88
-119
-30
-85
-9
-40
-132
-81
-45
-79
-19
-59
-37
-50
-57
-107
-6
-10
-109
-58
-102
-122
-43
-44
-49
-16
-108
-20
-77
-86
-36
-84
-29
-52
-101
-38
-105
-124
-32
-54
-87
-69
-93
-75
-70
-25
-97
-106
-34
-39
-41
-78
-33
-53
-89
-91
-26
-8
-4
-7
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.3
-11 0.27
-12 -0.14
-14 0.12
-15 0.27
-17 0.27
-18 -0.15
-19 -0.15
-2 -0.81
-20 0.71
-21 -0.15
-23 -0.15
-24 -0.24
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.48
-30 -0.15
-31 -0.15
-4 -0.9
-48 0.15
-49 0.36
-5 0.03
-50 0.15
-51 0.15
-55 0.15
-56 0.27
-57 0.15
-58 0.15
-59 0.15
-6 0.14
-60 0.15
-61 0.15
-7 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-5 2 6 7 8 9 rings
-5 3 6 10 12 14 rings
-5 5 24 25 26 27 rings
-6 12 14 18 19 21 23 rings
-6 26 27 28 29 30 31 rings
-6 4 11 13 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-036BC7AC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.3949
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 13079438424615786099
-10928967 22 18342735178654813966
-11014199 57 18266177228163459634
-11049842 53 14854374003027468171
-11103572 95 17829065543957712243
-11227688 84 18412535505817133566
-114674 6 18189049965860770587
-11763715 3 18193019074135742116
-11991303 11 17681560230049956133
-12107183 9 18271261426250492937
-12633046 712 18408318870356744045
-12788726 201 17903629679847897849
-13533116 47 18194126446334189827
-1361 2 18194403513999696051
-13690498 29 18126299545148442366
-13692114 37 17333079236182453928
-13726171 33 17699869323898951620
-13785724 45 18342188739013749807
-13911852 28 18411420601069129927
-13911987 19 18045520839844072868
-13955234 65 18125158492375439353
-14863182 85 18265050426424878452
-14866123 147 17763743191944051561
-14910700 183 18051959601321150864
-15320294 125 16674716404235507226
-15400415 2 17474669933330648905
-16628084 112 17182489599920234005
-16719943 64 17043446441702984944
-17492 89 18266458716088875974
-17859628 70 18266459991298108145
-17909252 39 18411137992337344850
-19301676 85 18049996698303922215
-19319366 153 18192438678578708566
-20028762 73 17910105055837414278
-20505436 4 17197711698594095157
-20775530 9 18188213074472307738
-21133410 171 17324027682933550139
-21133410 38 17477500058870438859
-21133410 58 18196909215770478631
-21133410 62 16247392914849630278
-21315759 227 18116983408801296814
-22033318 11 17913243982010863105
-22440779 20 17387156203630085537
-22849339 104 17549558305552153878
-23466295 7 18051135791674570752
-23559900 14 17337290989431294034
-23569914 152 17906413729896110031
-23845131 108 17187842563558628153
-24893989 43 17483970637154230831
-3117164 225 18341060649085264065
-3383291 50 17545878231222721681
-345986 75 17917716816133305459
-3737641 26 18411141324835866062
-404807 14 18338242544848803859
-44880168 125 17059214726851859902
-4616759 239 17407370570446356786
-463206 1 18335143102404426291
-5309563 4 18411421695768968590
-5912855 24 18267315235557242596
-613672 6 18194655147300709214
-6376802 90 17753869650915958340
-6697151 62 18270098181455116925
-7970288 3 18411702049833470831
-86090 222 17604435231606157267
-9658208 31 17388502031827518997
-9831232 110 17970349429087428799
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-612.17
-12.09
-8.27
-1.3
-12.38
-5.59
-0.35
--22.24
--0.97
--4.72
--1.83
-0.85
--0.43
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1357.154
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933552.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933552.sdf
deleted file mode 100644
index 179fd80759cb595e51427e732cdb2fecaaffccb3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933552.sdf
+++ /dev/null
@@ -1,479 +0,0 @@
-57395117
-  -OEChem-10052115173D
-
- 61 66  0     1  0  0  0  0  0999 V2000
-    4.2015   -5.1296    0.8367 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3392    2.8227    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5660   -0.2350   -0.5592 N   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1439    2.0578    0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2044   -2.8700   -0.9013 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7396   -0.4838    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1948    1.6242   -0.4139 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3453    0.9233    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5817    1.4705   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5537    0.2878   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1785    0.9636   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7946   -0.9469   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9346    3.0468   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7405   -1.4644    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4206    3.2622    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0002   -2.1029   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9681   -2.3223    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1376   -3.4336    0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8472    4.0921    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8865    4.5233    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5221    1.9298    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3884    5.3611    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4102   -4.2341    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0303    5.5748    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0734    0.5763    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9797    0.1326   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4165   -1.6133    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2061   -1.2517   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3906   -2.9139    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0094   -2.2349   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1961   -3.8721    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9938   -3.5402   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0587    0.6497    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2374    1.5611    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7127    1.2952   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0910    2.3634   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2089   -0.4668   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5394    0.6494   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1401    0.3591    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5403    0.3257   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6545   -0.2656   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7210   -0.6451    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8343   -2.0637    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1279   -1.7385   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1312   -2.7737   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8682   -2.7604    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8603   -1.6826    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2861   -4.1237    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8982    3.9371   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0184   -2.2587   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9280    4.7225    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0871    6.1905    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3039   -3.6016    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3739   -4.6907    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5282   -5.0412   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3132    6.5691    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1020   -0.4452    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4327    0.7361   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7700   -3.1735    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6360   -1.9899   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6117   -4.3027   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 57  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 26  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
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- 30 32  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57395117
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-70
-14
-30
-147
-23
-135
-111
-116
-152
-90
-153
-68
-22
-136
-53
-108
-18
-73
-57
-91
-129
-125
-150
-21
-51
-154
-13
-82
-151
-103
-145
-139
-128
-134
-49
-66
-33
-45
-133
-89
-34
-143
-76
-78
-146
-137
-141
-119
-42
-94
-105
-11
-58
-148
-15
-85
-104
-149
-138
-44
-122
-118
-63
-17
-79
-126
-25
-41
-112
-109
-31
-71
-144
-123
-60
-124
-107
-9
-86
-54
-87
-84
-99
-59
-35
-47
-48
-156
-65
-155
-72
-142
-19
-127
-131
-121
-40
-56
-10
-64
-115
-96
-29
-117
-88
-92
-74
-95
-24
-100
-77
-20
-32
-98
-114
-140
-52
-2
-132
-38
-97
-28
-46
-80
-120
-113
-83
-50
-36
-5
-110
-106
-39
-37
-43
-102
-61
-130
-12
-69
-93
-27
-6
-8
-101
-4
-62
-16
-81
-75
-26
-67
-55
-7
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.27
-11 0.3
-12 0.27
-13 -0.14
-15 0.12
-16 0.27
-18 0.27
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.71
-22 -0.15
-24 -0.15
-25 -0.24
-26 -0.15
-27 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 0.19
-32 -0.15
-4 -0.48
-49 0.15
-5 -0.9
-50 0.36
-51 0.15
-52 0.15
-56 0.15
-57 0.27
-58 0.15
-59 0.15
-6 0.03
-60 0.15
-61 0.15
-7 0.14
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-5 3 7 8 9 10 rings
-5 4 7 11 13 15 rings
-5 6 25 26 27 28 rings
-6 13 15 19 20 22 24 rings
-6 27 28 29 30 31 32 rings
-6 5 12 14 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-036BC7AD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.3628
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18342455954335827486
-10940486 97 17903366909907708508
-11014199 57 18338517439555197784
-11049842 53 14999887799995685835
-11227688 84 18340761628634081132
-114674 6 18045496675518691315
-11763715 3 18264512665847857101
-11991303 11 17898012331156473813
-12107183 9 18271263668260110857
-12633046 712 18408881863344175877
-12788726 201 18120646934220914833
-13533116 47 17978235186468260603
-1361 2 18122347049538407299
-13726171 33 17843426002933479604
-13785724 45 18270414866262587399
-13911852 28 18411703222839031903
-13911987 19 17901123120108420628
-13955234 65 17909268332110665753
-14863182 85 18049440641366906820
-14866123 147 17907857306336138177
-14910700 183 17908407406037807840
-15250474 111 17974849463580447358
-15320294 125 17107343482125983610
-15400415 2 17114382001885145393
-15927050 60 16680907273112256392
-16628084 112 17543059083799364221
-16719943 64 17404017024940872584
-17859628 70 18122907800515363297
-17909252 39 18410575080991065554
-19301676 85 18266451006918251951
-19311894 1 17976257933263994970
-20028762 73 17550381178020129766
-20505436 4 16837428169516664589
-20775530 9 18260269616243157154
-21133410 171 17469267709932712963
-21133410 38 17189269721283781443
-21133410 58 18125694985753052055
-21133665 82 16831780549531292918
-21315759 227 18261943064762024566
-22033318 11 17912683278357005603
-23559900 14 17625806177707445160
-23569914 152 17979315787529652463
-23845131 108 16756059983770794761
-24893989 43 17195743598065494559
-3383291 50 17834109745698970449
-345986 75 17845663658854662019
-3737641 26 18411423942205227732
-404807 14 18410299082319573667
-44880168 125 17203335451214296446
-4616759 239 17696447613490313170
-463206 1 17761489189176263818
-49967989 163 17836937694523648078
-508706 21 17769374924866709526
-5309563 4 18411704317486025622
-5912855 24 18339091393173049196
-613672 6 18195499615153841538
-6376802 90 17898545628444959756
-6679774 75 17041792801800049327
-6697151 62 18271226323371674935
-7970288 3 18411139147119310999
-86090 222 17460597163373263603
-9831232 110 17899697049511834807
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-625.48
-12.16
-8.75
-1.3
-4.94
-5.5
-0.38
--23.85
--0.39
-0.14
--2.66
-0.74
--0.47
-1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1388.154
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933576.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933576.sdf
deleted file mode 100644
index 1ac8cadbfb06782585dbb1299449e0acace6c07a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933576.sdf
+++ /dev/null
@@ -1,471 +0,0 @@
-54759168
-  -OEChem-10052115173D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -5.5794    0.2226    0.9985 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3526   -1.6442    0.1662 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5420    0.2001   -0.9907 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4852   -0.7697   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4120    0.1711   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3480    2.8588   -0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7642    4.7783    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1101   -1.6242    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3162   -2.6699   -0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2029   -1.9139    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1941   -3.6975    1.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1725    1.1012    0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9483    2.5654   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6568    4.2804    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0676    3.3425    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5148    5.0029    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3880    1.9404   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8646    5.5168    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2389    0.6227    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5734    2.3425   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2753   -0.2928    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6097    1.4271   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4606    0.1093   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9790   -2.4520    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5260   -2.1557    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2655   -2.7344    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1619   -1.0467    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3768   -0.8887   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4466   -1.9059   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1791   -4.0311    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0259   -3.8375   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7398   -0.4790   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0887   -4.4633    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3766    0.1243   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9058    2.8362   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1926    1.4980   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5416    4.4071    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8670    4.7450   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9987    3.1723   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2139    2.9454    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6111    4.6601    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2842    6.0748    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7893    5.3778    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0473    5.2018    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6541    6.5921    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3318    0.3528    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7182    3.3556   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5228    1.7520   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9817   -2.1242    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7803   -0.4260    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2026   -2.1490   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0385   -4.6793    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2391   -4.7294   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9798   -3.8097   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6633   -3.8274   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2554   -5.4668    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3521    1.1235    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8569    1.8361    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 34  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 26  2  0  0  0  0
- 11 24  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
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- 17 19  2  0  0  0  0
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- 18 43  1  0  0  0  0
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- 18 45  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 34  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 33 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-54759168
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-143
-62
-19
-129
-61
-119
-158
-169
-32
-72
-174
-79
-47
-80
-89
-170
-27
-8
-147
-132
-128
-35
-137
-49
-92
-9
-87
-153
-112
-23
-46
-53
-141
-48
-22
-167
-165
-106
-109
-45
-29
-120
-149
-125
-7
-63
-82
-146
-152
-142
-105
-4
-139
-52
-74
-73
-58
-20
-15
-155
-44
-111
-164
-117
-75
-168
-154
-94
-69
-162
-36
-150
-25
-83
-103
-64
-161
-28
-33
-163
-140
-26
-172
-133
-135
-134
-98
-100
-118
-70
-56
-156
-85
-126
-93
-144
-116
-13
-97
-130
-122
-86
-66
-3
-38
-104
-40
-166
-90
-18
-148
-131
-160
-113
-127
-12
-88
-123
-157
-171
-138
-77
-124
-10
-96
-84
-67
-51
-65
-159
-39
-173
-81
-21
-24
-115
-145
-60
-14
-76
-68
-2
-31
-30
-59
-54
-57
-43
-16
-6
-71
-108
-41
-151
-110
-101
-107
-114
-17
-55
-78
-95
-34
-136
-102
-37
-50
-91
-121
-99
-5
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.34
-10 -0.62
-11 -0.62
-12 -0.8
-13 0.37
-14 0.37
-15 0.27
-16 0.27
-17 0.1
-18 0.27
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.1
-22 -0.15
-23 0.08
-24 0.72
-25 -0.2
-26 0.36
-27 -0.15
-28 -0.09
-29 -0.3
-3 -0.34
-30 -0.15
-31 0.26
-32 1.3
-33 0.16
-34 0.72
-4 -0.36
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-56 0.15
-57 0.37
-58 0.37
-6 -0.84
-7 -0.81
-8 -0.6
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 12 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-1 9 cation
-4 8 10 11 24 cation
-5 9 25 27 28 29 rings
-6 10 11 24 26 30 33 rings
-6 17 19 20 21 22 23 rings
-6 6 7 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-03438F0000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.3985
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.975
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 57 18117852220555677819
-10316853 100 18336263547786373994
-10498660 4 18191304866783326398
-10653451 467 18115881865886313475
-1100329 8 18337109093618665042
-11059048 146 17115232464964250100
-11513181 2 17623291980560378918
-11621639 179 17680978606233327541
-12788726 201 18336828568204208306
-13402501 40 18409445899559948562
-1361 2 18410571820667581304
-140371 6 18340497728711141344
-14394314 77 18339086982157519593
-14647877 51 18122064475144176000
-14725015 67 18337094697410710544
-15081414 286 18412831261164658762
-15320467 1 18410009957620460368
-15439362 3 18267017443942122401
-15927050 60 17979354488635306735
-19311894 1 16974781945012906494
-19611394 137 18188504586845910978
-19930381 70 18336260124602506545
-21133410 171 17252534099900852119
-21133410 221 17912338113242385696
-23559900 14 18339635750017594473
-24771750 20 17974019636616238925
-392239 28 18193281792937322002
-463206 1 18339078314622560708
-469060 322 18267309728965792169
-5265222 85 17037831802788492652
-5309563 4 18340202994774833501
-532947 4 18337670944577332289
-53794403 172 18192150614589785276
-6004065 56 18340199791093065231
-6669772 16 18195522829927213845
-9961470 85 18122901203161279993
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-631.28
-11.59
-7.91
-1.1
-6.54
-7.64
-0.15
--3.7
-2.7
--5.06
--2.23
--0.33
--0.64
-1.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1367.405
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1933582.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1933582.sdf
deleted file mode 100644
index 775712375344f91ed62d2d8c372d585f1428788a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1933582.sdf
+++ /dev/null
@@ -1,451 +0,0 @@
-25210579
-  -OEChem-10052115173D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-    5.9379   -0.0826   -0.9200 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5797   -1.9551    0.0062 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8292   -0.0812    1.1024 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2633   -0.8897   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7323   -0.9487    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8268    2.8637   -0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1715    4.8876   -0.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5889   -1.4718    1.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2901    0.1657    0.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3601   -1.7221   -0.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0281   -1.8816   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3555   -3.7643   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2193    4.2584   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5048    2.6647    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1134    5.0159   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5546    3.4727   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8078    1.8988    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8394   -0.9248    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5321   -0.2841    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2074    5.6592   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3716   -1.0855   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3120   -1.9932   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5639    0.6976    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4040   -1.7718   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6026    0.5754   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9914    2.2606    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7035   -0.6100   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5808   -0.3862   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7090   -1.5111    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0714   -2.6499   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9696    1.2991    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7643   -0.0243    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1913   -2.4932   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0385   -3.9652   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2151   -4.4749   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0209   -0.7482    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4207    4.7488    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1315    4.3126   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8057    1.6107    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4849    2.9737    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4036    6.0718   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0348    4.6383   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6865    3.0450   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5126    3.3741    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0405   -1.0574    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8461    0.2526    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1576    5.5924   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3708    5.3142   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9382    6.7208   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2979    0.9773    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0655    1.6119    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4931   -2.0690   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7010    0.3339   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1783    3.2778    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2283    0.5161    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0401   -0.6486    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2993   -1.4756    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1403   -2.4442    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8814    1.5937    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2082   -2.2723   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9280   -4.5729   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3413   -5.4998   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 36  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 32  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 60  1  0  0  0  0
- 11 30  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 33  2  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 54  1  0  0  0  0
- 28 32  2  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 34  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 59  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25210579
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-89
-134
-131
-53
-109
-148
-51
-103
-78
-115
-139
-140
-144
-121
-23
-34
-58
-104
-76
-97
-84
-145
-130
-99
-96
-56
-123
-64
-46
-136
-3
-126
-125
-35
-4
-42
-71
-119
-61
-111
-85
-14
-79
-138
-132
-110
-45
-55
-83
-16
-44
-48
-80
-101
-105
-114
-72
-112
-108
-70
-12
-69
-20
-47
-129
-122
-87
-38
-59
-124
-10
-135
-94
-118
-37
-41
-117
-73
-60
-65
-102
-7
-33
-62
-133
-120
-88
-28
-77
-9
-81
-98
-54
-22
-75
-128
-143
-141
-137
-24
-29
-19
-93
-146
-95
-116
-57
-32
-18
-50
-63
-17
-82
-36
-2
-127
-147
-90
-40
-43
-6
-68
-91
-100
-8
-52
-39
-13
-113
-86
-30
-25
-74
-26
-49
-142
-106
-11
-27
-21
-67
-15
-92
-66
-107
-5
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.34
-10 -0.6
-11 -0.62
-12 -0.62
-13 0.37
-14 0.37
-15 0.27
-16 0.27
-17 0.1
-18 -0.33
-19 0.18
-2 -0.34
-20 0.27
-21 -0.09
-22 -0.2
-23 0.3
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.72
-28 0.1
-29 0.26
-3 -0.34
-30 0.36
-31 -0.15
-32 0.08
-33 0.72
-34 -0.15
-35 0.16
-36 1.3
-4 -0.57
-5 -0.36
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-59 0.15
-6 -0.84
-60 0.4
-61 0.15
-62 0.15
-7 -0.81
-8 0.05
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 9 donor
-4 10 11 12 33 cation
-5 8 18 21 22 24 rings
-6 11 12 30 33 34 35 rings
-6 17 25 26 28 31 32 rings
-6 6 7 13 14 15 16 rings
-6 9 18 19 21 23 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0180AED300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.2708
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 18273212010700116044
-10940486 97 17912081961192047142
-11513181 2 17130442198316405767
-11763389 116 18269551646107266463
-12166972 35 18128535053681739963
-12788726 201 18187075114444543456
-12978246 48 17908428300958074699
-13402501 40 18410007724047341573
-13583140 156 18041559260309382043
-14028597 1 17531791486432908082
-14068700 675 18060138751643935136
-14117953 113 18413390925694770541
-15219462 58 17390818586430693739
-15276724 80 18412825798963310084
-15483637 11 18050283666084680013
-15927050 60 17835798599706566893
-15968369 26 17255951278806751204
-16087824 20 18410571773423148660
-16112460 7 18271529800754245040
-16993438 75 18191584151253116392
-20764821 26 18410287043161856541
-21133410 38 17842563942814798553
-21298829 104 18130795504060323369
-21796203 349 17975171813027750305
-22113638 7 18268146642298672869
-25223398 141 18262515897609676660
-340366 18 18267585895368296291
-46939830 39 17676492769355816781
-474 4 18343586256984886035
-513202 73 18264774260133247354
-5171179 24 17839750266103986470
-6328613 192 18198347450003601616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-672.44
-12.97
-7.08
-1.46
-3.87
-8.74
-0.56
--4.74
-3.27
--0.48
--4.15
--1.51
--0.24
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1468.834
-
-> <PUBCHEM_SHAPE_VOLUME>
-366.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1934327.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1934327.sdf
deleted file mode 100644
index b3dd6f6fba874ef9e9d9cbe24fe44219e9206970..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1934327.sdf
+++ /dev/null
@@ -1,508 +0,0 @@
-56835147
-  -OEChem-10052115173D
-
- 66 70  0     0  0  0  0  0  0999 V2000
-  -11.9037    1.5692    1.6811 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5709   -0.6071   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1764    0.2305   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0871    2.5402    1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1811   -3.2788    1.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1931   -1.1112   -0.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8489   -2.8519    0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0572    0.0710    0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3162    0.5522    0.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3054    1.0125   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7571    2.4400   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3588    0.7865    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1162    2.7513   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7310    1.1531    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9063    0.7412   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3769    2.8911    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2408   -0.8936   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8638   -1.9446    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2710   -0.1380   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5249   -2.2642    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5546   -1.4937   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9256   -0.4353   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2280   -1.8430   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8621   -3.5175    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1255   -0.8135   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1085   -0.6411   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4532   -0.6912    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7464   -0.2238    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4190   -0.3462   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7636   -0.3963    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1882    0.2805   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6377    0.8179    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6389    1.0676    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9398    0.8289   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9421    1.3284    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2430    1.0896   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2443    1.3392   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0032    0.3035   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0142    3.1623   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8223    2.5715   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1465   -0.2622    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5866    1.3881    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3608    3.7981   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8907    2.1312   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4868    0.4541    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6925    1.0273    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8905    0.9013   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2087    1.4439   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6205    3.9403    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1929    2.2677    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3411    2.7816    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6386   -2.5241    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5198    0.6692   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1927    0.1751   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3748   -0.9453   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5918   -4.3359    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8658   -0.7350   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7030   -0.8074    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1208   -0.2279   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0043   -0.3008    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2184    0.1442    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1762    0.5614    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4173    1.0621    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2225    0.6454   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4798    1.0985   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.2590    1.5423   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 53  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 54  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 58  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 60  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 37  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56835147
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-172
-161
-131
-38
-10
-59
-152
-64
-135
-15
-34
-5
-77
-168
-124
-79
-127
-71
-84
-138
-43
-97
-141
-68
-171
-37
-32
-111
-149
-154
-158
-35
-66
-85
-74
-44
-51
-98
-56
-53
-143
-62
-120
-134
-101
-93
-28
-96
-7
-170
-169
-46
-164
-41
-145
-159
-140
-146
-40
-103
-42
-175
-118
-91
-151
-69
-92
-65
-107
-133
-167
-144
-155
-25
-166
-52
-73
-76
-115
-109
-110
-99
-102
-142
-153
-9
-90
-129
-27
-105
-162
-86
-50
-26
-156
-117
-61
-36
-113
-136
-63
-78
-30
-100
-47
-95
-106
-83
-157
-80
-75
-88
-160
-165
-45
-29
-104
-17
-112
-6
-49
-81
-58
-147
-108
-3
-114
-16
-130
-55
-54
-57
-20
-122
-8
-72
-39
-70
-173
-31
-139
-21
-23
-163
-94
-60
-19
-176
-87
-18
-137
-48
-12
-128
-2
-132
-150
-89
-11
-67
-24
-125
-126
-121
-4
-22
-82
-14
-119
-13
-116
-148
-123
-174
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.19
-13 0.27
-14 0.27
-15 0.28
-16 0.27
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.31
-22 -0.15
-23 0.41
-24 0.47
-25 0.1
-26 -0.15
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.69
-32 0.12
-33 -0.15
-34 -0.15
-35 0.19
-36 -0.15
-37 -0.15
-4 -0.81
-5 -0.62
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.37
-62 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.62
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-1 8 donor
-1 9 donor
-3 5 7 24 cation
-3 6 7 23 cation
-6 17 18 19 20 21 22 rings
-6 25 26 27 28 29 30 rings
-6 32 33 34 35 36 37 rings
-6 4 10 11 12 13 14 rings
-6 5 7 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-03633C4B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.095
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.193
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17530965826631759334
-10029044 110 18273217517085936544
-10168742 298 13470692563712912700
-10533779 47 15936681593959865200
-10930396 42 16298383578567233293
-11408170 108 11242243044011702232
-11607047 141 18041836209308187842
-11607047 191 18113898295681297618
-11966995 16 13686304547962672236
-12089408 11 17988923328590795175
-12559415 43 18408878551993585508
-12838862 33 18260826012065526372
-13530399 1 18201446814411626913
-14040221 304 14189580780700263320
-14040221 8 14692579805758296691
-14117953 113 10592041362584862476
-14202775 3 10015570719758265957
-14344974 52 17989486355373216095
-14617042 71 18408889546444640356
-150020 25 14117511018744932287
-15065858 18 17603586288966151027
-15145344 44 17917996100588239488
-15247644 1 10809638026286873521
-15320294 125 11963395171491164488
-155225 1 18272089409492018084
-15840311 113 18408889517266066734
-16728433 110 18335137558318116775
-19302320 297 17530686550435958756
-19315958 150 18041285379145898243
-2026 5 8430052949313794616
-20501277 279 18259704492946503204
-20812841 46 18040432167165878714
-21102433 48 12973892537570923905
-21792965 96 11815635094202199043
-21895431 317 10809611619894156880
-232437 2 11241970382492213437
-23576562 1 14476381803754792664
-2851757 41 11170179953412856336
-306946 40 18408039623745372593
-4403749 210 18261682574405529907
-44389302 135 13551187788217309785
-4516262 110 18413670197221941646
-4874694 18 17676491632022958579
-5028188 123 17346593102367450047
-54039377 194 9583523117973591882
-57527293 21 14852181701285971438
-57828716 57 13191153759573013200
-6201320 215 12396566422714958423
-9663363 56 11815890138197719302
-9937071 3 9511457814506349956
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-712.54
-48.66
-3.04
-1.56
-44.76
-1.2
-0.1
--56.28
-9.37
--8.31
-1.15
--0.18
--0.36
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1548.07
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL193697.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL193697.sdf
deleted file mode 100644
index 00079df188aa3cb04d1dda5f4ab0649d7be11bdc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL193697.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-5327966
-  -OEChem-10052115173D
-
- 65 68  0     1  0  0  0  0  0999 V2000
-   -2.4157    1.6688   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3180   -0.6456    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9557    2.0097   -2.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9408    2.2311    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9629    0.4465   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4847   -6.4890   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5445    2.1657    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7453    1.0686    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5971    1.6957   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4505    2.3157    1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2632   -0.4994    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5594    0.8866    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8188    1.8036   -0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1662    3.2932   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0823    1.0626    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5982    3.5915   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6307    3.4377    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1523   -1.1483    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6044    1.7954   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9764   -2.5557    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1839    1.6347   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7408    1.1106   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2264    2.0085    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7004   -3.1171    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0871   -3.3159   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5612    1.8583    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0755    0.9605   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4858    1.3344   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5350   -4.4387   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9218   -4.6374   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6458   -5.1987   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8816    1.1780    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5628   -0.1493    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9331   -0.2619    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8020   -1.2913    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5424   -1.5165    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4115   -2.5458    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7817   -2.6586    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7547    0.9119   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1493    1.0637    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0451    1.4446   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4918    3.8475   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9576    3.6826    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5021    0.2562    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5452    0.9471   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6496    4.6272   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8723    2.9622   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6404    4.3546    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6281    3.3725   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7656    2.5568    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8440   -0.9422   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4217    0.8156   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4812    2.4298    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8222   -2.5393    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1001   -2.9281    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5356   -4.8641   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7912   -5.2273   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1660    2.5686    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4962    0.2438   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7357   -1.2357    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5383   -6.7119   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6086   -1.6212   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8199   -3.4348    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2560   -3.6355    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2931    1.8610    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4 26  1  0  0  0  0
-  4 58  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 59  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 32  2  0  0  0  0
-  8 39  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 39  2  0  0  0  0
- 10 15  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 51  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 53  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 54  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 55  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 57  1  0  0  0  0
- 32 33  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 36  2  0  0  0  0
- 34 39  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5327966
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-51
-49
-62
-34
-69
-25
-31
-24
-6
-60
-33
-64
-14
-43
-48
-40
-32
-7
-61
-13
-39
-20
-42
-44
-36
-46
-12
-15
-67
-45
-9
-29
-63
-26
-41
-30
-55
-50
-4
-52
-54
-37
-66
-5
-23
-2
-58
-38
-21
-53
-19
-16
-68
-22
-17
-8
-35
-3
-18
-59
-11
-27
-65
-47
-56
-10
-57
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.43
-10 -0.9
-11 -0.73
-12 0.3
-13 0.28
-15 0.27
-17 0.27
-18 0.54
-19 0.63
-2 -0.57
-20 0.09
-21 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.08
-28 0.09
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.08
-32 0.4
-33 0.09
-34 0.09
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.63
-4 -0.53
-5 -0.53
-50 0.36
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.45
-59 0.45
-6 -0.53
-60 0.15
-61 0.45
-62 0.15
-63 0.15
-64 0.15
-65 0.5
-7 -0.57
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 cation
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 8 9 39 anion
-6 20 24 25 29 30 31 rings
-6 21 22 23 26 27 28 rings
-6 33 34 35 36 37 38 rings
-7 10 12 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-00514C5E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.4306
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.262
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 296 18049158070661611715
-10864689 126 17978517438285926222
-10940486 97 18261962937254417981
-11135609 99 18336262320539401378
-11524674 6 18339358557529219637
-11796584 16 18412832374093970980
-12677640 9 18342175605447091227
-13008946 267 17621327832240388289
-14028597 1 17630049240086504825
-15230672 131 18336826382177098810
-15250474 111 18262240044333180246
-15274700 242 16733531750710604248
-15361156 5 17895484716821412164
-15400415 2 18194680371696899308
-15439362 3 17687460162601186901
-15799311 1 18336558170059170588
-15911013 46 18193268817862524843
-16110190 28 18260833682893025604
-19301679 30 18119819263969488115
-19315092 285 17484249917206993026
-19315958 150 18335144150576601208
-21133410 171 17330217074219886106
-21133410 52 15895584438419891204
-21987440 362 17682678415942282109
-229767 44 18335987493480721703
-23516275 137 17974027066788316178
-23559900 14 18410287017076099984
-397830 11 18127965520255883560
-4017518 198 18338797806509883655
-4073 2 18339636837103587848
-5265222 85 18335988588164749181
-6371380 46 18271237227782650993
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-739.82
-18.1
-6.82
-1.36
-15.99
-12.51
-0.35
--7.87
--3.28
--11.63
-1.22
-0.03
--0.74
--0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1613.14
-
-> <PUBCHEM_SHAPE_VOLUME>
-395.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1938680.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1938680.sdf
deleted file mode 100644
index 95d855092520773819664233185ed75e7c19240d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1938680.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-57401151
-  -OEChem-10052115173D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -7.5868   -3.6235    0.1364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6576    0.8280   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0582    3.0852   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5009   -0.5393   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2396   -1.3199    0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0645    0.7367   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3405   -0.0116    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9486   -1.8041   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8105   -0.0031    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4332   -1.7327   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1384   -0.2199   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1839   -1.2349    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7349    1.1141   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4227    0.4179   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8260   -0.9161    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3772    1.4331   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5237    2.0076   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0101    2.0220   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9875    1.1065   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8564   -0.0356    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9121    3.0596   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1963    2.4650   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2402    0.1402   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3171   -1.3209    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0846   -0.9692    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1615   -2.4304    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5452   -2.2545    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2055   -0.6335    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0573    1.0115    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3880   -2.0230   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7803   -2.6272    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4266    0.2895    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9764    0.7453   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5882   -1.0370   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7699   -2.7186   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2200   -1.2755   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4621   -2.2831    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4641    1.9177   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0927   -1.7168    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1453    2.4874   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5704   -0.0579    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6787    4.1140   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1469    2.9788   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6908    1.1283   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2448   -1.4991    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1609   -0.8175    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7277   -3.4263    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57401151
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-7
-6
-4
-3
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 0.27
-11 0.1
-12 -0.15
-13 -0.15
-14 0.12
-15 -0.15
-16 -0.15
-17 0.71
-18 0.05
-19 0.09
-2 -0.28
-20 0.05
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.18
-3 -0.57
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.84
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.9
-6 -0.55
-7 0.37
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-5 2 18 19 21 22 rings
-6 11 12 13 14 15 16 rings
-6 20 23 24 25 26 27 rings
-6 4 5 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-036BDF3F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.6729
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.749
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18059023783104919718
-10391435 84 18410844473723242017
-10411042 1 18337954601793353941
-10939801 23 18340201999117828746
-11135609 99 18411701023536143398
-11409948 8 18199459026347617200
-11463208 1 18128549167272264862
-11475781 23 10809338915408677394
-11524674 6 16774076272017999199
-117089 54 18045509870582293843
-11761917 87 15984276106668389822
-11963148 33 18336260138026465834
-12166972 35 17749111114207618668
-12643181 29 18409444774848177357
-12645989 146 18268713977699397679
-12760667 363 18341610435005737533
-13248334 5 17905891736466674021
-13631057 29 18409446977496539289
-13692114 37 18114174234535173018
-14068700 675 18260831514008875021
-14178184 131 18059571446963428319
-14420673 8 18409452527449120227
-14461889 52 18341041961819566474
-14556957 393 15575004913896935774
-14931854 50 17822283609485124115
-15064981 113 14346333715620434547
-15152005 304 18194134125457491223
-15183329 4 17240202127738357146
-15352361 1 18410012182872286605
-15419008 47 18060131042436154168
-15419008 91 18264747953052896932
-15461852 350 18337116683843930446
-15728490 51 18411416233356045030
-16992779 147 16198726142575701960
-17780758 139 17917715678384041057
-18335252 98 18273215297125589622
-18608769 82 18342173371573389238
-18681886 176 18408882928474926640
-19301676 85 17977660141988466279
-20028762 73 18410013234759979206
-20281389 69 10159700187702750460
-20982279 24 17533788367834766355
-21054139 6 18113337488209272306
-21130935 74 18270117908292908122
-21223535 225 14562804401150792887
-21267235 1 18410859858195966861
-21344244 246 18042692873977390828
-21623969 137 17417815011280194390
-21781051 124 17917160433791820814
-22002106 203 18127680733654003263
-22149856 69 18202294584450654728
-22864921 47 18189596312072506082
-23424782 7 18342739616183178618
-23522609 53 18121253988772583725
-23559900 14 18338228401674491521
-23569943 247 17762343514418022226
-25025965 108 18200577143236785639
-2747138 104 18343862208643801240
-3004659 81 18040712602111397121
-335352 9 18408880717104826533
-3383291 50 18334294309724715435
-3627633 1 18338517430618324885
-397830 11 18272640277892509184
-4073 2 18341334370912535176
-439807 62 18408042931455311177
-44426695 248 15553880138668406823
-4461854 278 18060144283609980583
-4516262 110 11743847924305698801
-5104073 3 18200869583031939720
-54039377 194 18335144219617707815
-54583773 228 18334864970035391732
-5718773 13 18410855512285175207
-59682541 35 18130499817042098376
-6138700 20 18408322216442241387
-636775 8 18270973362735934310
-6376802 90 17980765939327383765
-9896288 288 18058454197046411465
-9953998 17 18131352982246768233
-9980921 7 11815905536056415619
-999808 66 18273494563650359983
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.84
-25.15
-3.47
-0.72
-16.61
-0.21
-0.01
--22.16
-1.02
--6.35
--0.22
-0.72
--0.11
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1147.976
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL194498.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL194498.sdf
deleted file mode 100644
index bac40a7c7a2f727b281a7da857c57a3addc926c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL194498.sdf
+++ /dev/null
@@ -1,334 +0,0 @@
-10073832
-  -OEChem-10052115173D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -2.5774    3.5724    1.0221 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4365    1.7532   -1.0111 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4987    0.2389   -3.0205 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1330   -1.6572   -2.1576 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8459   -0.5607   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1025   -0.5844   -2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5493   -3.1100   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2012   -1.4968    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2397    1.1408    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4179   -2.4056    2.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4156   -0.8984    1.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2039    0.4517    1.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3756    0.5112    0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8704   -2.0296   -0.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8002    0.3527    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7777    1.6664   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7352   -0.3177    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9494   -0.4552    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5507   -1.5913    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1911    1.5957   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6272    2.7404    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6700   -0.0115    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3327   -0.1831    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8356   -2.0557    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5445    1.2939    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2262    0.2153   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1203   -0.0919   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2059    2.5274    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5345    0.3660   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5145    2.6780    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1788    1.5974   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9978   -0.3233   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2245   -0.7630   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6327   -4.1659   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7714    2.0718   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1079   -2.4548    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2544    1.3774   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9957    2.5542   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6197    0.8238   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3751    2.7909    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4353    3.7268    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6998    2.5513    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7476    2.0165    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5277   -2.7529    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7054   -0.7287   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0161    3.6364    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9977    0.0865   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2244   -2.2417   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1593   -3.8346    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1965   -4.9876   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6329   -4.5302   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 24  2  0  0  0  0
- 11 22  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  2  0  0  0  0
- 13 27  2  0  0  0  0
- 14 33  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 46  1  0  0  0  0
- 32 47  1  0  0  0  0
- 34 49  1  0  0  0  0
- 34 50  1  0  0  0  0
- 34 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10073832
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-26
-14
-40
-17
-56
-12
-49
-15
-46
-28
-31
-64
-16
-52
-25
-1
-20
-18
-10
-24
-59
-50
-53
-62
-68
-33
-30
-19
-57
-47
-44
-58
-43
-60
-21
-3
-51
-6
-27
-4
-32
-65
-55
-67
-66
-36
-45
-48
-63
-13
-23
-41
-38
-11
-34
-61
-35
-42
-8
-5
-29
-7
-9
-22
-39
-37
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 -0.65
-11 -0.66
-12 -0.34
-13 -0.34
-14 -0.39
-15 -0.18
-16 0.18
-17 -0.24
-19 -0.3
-2 -0.19
-22 0.58
-23 0.48
-24 0.6
-25 0.1
-26 -0.15
-27 0.3
-28 0.19
-29 0.09
-3 -0.34
-30 -0.15
-31 0.19
-32 0.86
-33 0.54
-34 0.28
-36 0.15
-4 -0.34
-43 0.4
-44 0.06
-45 0.15
-46 0.15
-48 0.37
-5 -0.28
-6 -0.57
-7 -0.32
-8 0.51
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 14 donor
-1 6 acceptor
-1 9 donor
-3 10 11 24 cation
-3 16 20 21 hydrophobe
-3 9 11 22 cation
-5 5 12 13 23 27 rings
-5 8 15 17 18 19 rings
-6 25 26 28 29 30 31 rings
-6 8 10 11 17 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0099B6E800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.4547
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 17023178302397998394
-11315621 246 18413385436937575821
-117089 54 17985262126416572031
-13383668 90 18129393605059872788
-13540713 4 18118695546179858208
-13782708 43 16702014288169936446
-13911987 19 17313105228584338941
-14767858 380 18187078451697415841
-14931854 50 18335133151207404773
-15064981 194 18408610254113493941
-15183329 4 18129664093457173294
-15461852 350 18413106187255149130
-20775438 99 17405968031068139263
-21033650 10 18127706941048175384
-21814621 53 17203322278528064760
-22393880 68 18337658785430173209
-23559900 14 18201703068965529841
-23569914 2 13048182289888441438
-24771293 8 18334571370160860204
-2838139 119 16225756411356602838
-34797466 226 17632568349784562232
-350125 39 17750255718691591824
-4258327 124 16154002329867825279
-44880568 143 18201723925527471512
-484989 97 17896326994499953563
-504843 32 16588317102130102027
-513202 73 14477245951085220467
-6058803 2 17829592973802139625
-6608658 132 18260545576413437749
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-618.13
-18.02
-3.46
-2.2
-9.62
-1.01
-0.59
-3.59
-15.02
--6.69
--0.42
-1.89
-1.16
--1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1351.321
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1945559.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1945559.sdf
deleted file mode 100644
index cd887161d32667076b207dd625d31150e5c38c45..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1945559.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-54613583
-  -OEChem-10052115173D
-
- 40 43  0     1  0  0  0  0  0999 V2000
-    4.5191   -1.8311   -0.1577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.8848    0.9676   -0.8656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0906   -2.9073    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3020   -1.0163    0.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9140    0.1805   -1.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3501   -1.4228    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3166    2.1801    2.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4138    0.3149   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1720    1.2143    0.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.7444    0.9948    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4490    0.1007   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0803    0.3984    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9861    0.3055   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7346   -0.5774   -2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0660   -0.9655    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1146   -1.7353    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4210    0.7789   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1954   -0.3829   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2529    1.7553    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0565    1.9978   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7212   -2.8131    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5763   -0.3839   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4368    2.0103   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1830    0.8364   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1156    2.0585   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7397    2.0393   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8442    1.0139    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5961   -0.5012   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3623    1.0724   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1614   -1.5127    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8694    0.9011    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1310   -0.6797    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7927   -1.6069   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7182   -0.6384   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7520   -0.2906   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4881    2.9214   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3561   -2.8929    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8778   -3.4819    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2330   -3.1469   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9134    2.9583   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-54613583
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-12 -0.18
-13 0.27
-14 0.27
-15 -0.24
-16 0.71
-18 -0.15
-19 0.36
-2 -0.18
-20 -0.15
-21 0.26
-22 0.18
-23 -0.15
-24 0.18
-3 -0.57
-30 0.37
-35 0.36
-36 0.15
-4 -0.73
-40 0.15
-5 -0.9
-6 0.05
-7 -0.56
-8 0.3
-9 0.38
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 7 acceptor
-5 6 12 15 17 18 rings
-6 17 18 20 22 23 24 rings
-6 4 8 9 12 15 16 rings
-6 5 8 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0341564F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.8287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 16831780038489012552
-10366900 7 17989491840167817960
-10967382 1 18335426738244740370
-11796584 16 15482673476514963933
-12236239 1 18201438043660379765
-12293681 160 18272930510054231505
-12403259 415 18117846714344254476
-12553582 1 17974019349560376162
-12592029 89 17676200239074691794
-12730499 353 17967811626952440863
-12788726 201 17703235018378571073
-12969540 114 17676471866097672039
-13009979 54 17841707405206323906
-13140716 1 18261955249536504418
-13583140 156 16660648487601189088
-14787075 74 18341055202908152195
-15196674 1 18334581260794653634
-15420108 30 16903283997834409280
-16945 1 18334848416070545299
-17349148 13 18340481175928190770
-18186145 218 18261101976741575429
-192875 21 18342172246233805672
-19862831 5 18342737433469620757
-200 152 18201719556785302965
-20510252 161 18051145979616429264
-20645477 56 17676766560561563964
-20645477 70 18114182995682133186
-20775438 99 16692410264861328991
-21033648 144 18262516013341445044
-21033648 29 17531515542567491909
-21033650 10 17344097146279382776
-23227448 37 17895758529212437911
-23402539 116 18131355223639499700
-23419403 2 17553485091050546393
-23559900 14 18339363084688909336
-25 1 18260824903805766679
-25147074 1 18200036110341862410
-266924 1 18201441307339737137
-2748010 2 18191312791203462442
-2838139 119 17240748619039451636
-335352 9 18334016060594945542
-350125 39 17971768906243725546
-3545911 37 18261680354481391420
-4409770 3 15533020483566797521
-474 4 18335707156475087740
-5104073 3 18260553346251298256
-59755656 520 18334580156967005103
-7471813 234 17989194933052164416
-9981440 41 17408218718427273216
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.85
-9.78
-2.54
-1.55
-3.04
-1.13
--0.19
--1.73
-4.76
-1.45
--1.02
--1.84
--0.55
--0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1023.27
-
-> <PUBCHEM_SHAPE_VOLUME>
-259
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1949789.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1949789.sdf
deleted file mode 100644
index 8851f17111b148b4c83cbc045d3dc3e3d15c76b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1949789.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-57325479
-  -OEChem-10052115173D
-
- 45 46  0     1  0  0  0  0  0999 V2000
-    7.3323    2.7079    0.3135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4899    3.6288   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2243   -3.3258    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6625    2.0073    1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6801   -1.0865    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5382    0.7208   -0.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6195    2.8784   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.6883    1.5555   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3482   -1.2750   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0401   -1.2413    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5075    2.6971    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6311   -0.5509   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1642   -0.5608    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0606   -2.6360    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3276   -2.6698   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1235   -3.3503    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2634   -0.4731    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3353   -0.5008   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5658    0.2893   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5513    1.4267    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7451   -0.1002   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7160    2.1746    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9098    0.6478   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1412   -4.7490    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8952    1.7851    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5207    3.4595   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6066    1.0150   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7068    1.7534   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6480    1.0728   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4528    3.6721    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6093    2.1367    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1594    0.5259    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2398   -3.2424   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1880   -4.4326    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2449    0.1611    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3198   -1.1516   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5864    3.7605   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5662    1.9128    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6524    1.7793    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7750   -0.9846   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6894    3.0613    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8216    0.3324   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5331   -5.1314    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8062   -5.1211   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1560   -5.1318    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57325479
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-32
-10
-91
-41
-65
-55
-70
-68
-56
-90
-49
-79
-57
-46
-30
-34
-23
-89
-47
-9
-15
-66
-58
-80
-7
-53
-18
-31
-77
-36
-12
-37
-45
-88
-8
-26
-50
-20
-21
-19
-78
-42
-14
-83
-82
-44
-1
-85
-33
-13
-59
-3
-16
-71
-63
-28
-69
-17
-43
-5
-64
-54
-22
-87
-51
-38
-48
-86
-27
-25
-52
-74
-61
-73
-60
-39
-2
-6
-81
-11
-76
-62
-40
-4
-24
-75
-72
-35
-29
-84
-67
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.03
-11 0.28
-12 0.54
-13 -0.15
-14 0.08
-15 -0.15
-16 -0.15
-17 -0.18
-18 -0.18
-19 0.03
-2 -0.68
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.28
-25 0.18
-29 0.37
-3 -0.36
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.68
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.73
-7 0.28
-8 0.3
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-6 19 20 21 22 23 25 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-036AB7A700000020
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.5153
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17472135554074963467
-10670039 82 18410568504815762765
-10675989 125 18341052896600345842
-10883706 163 18187920746298487228
-11135609 201 18411703192736967881
-12107183 9 18261656118477001242
-12390115 104 18411707577729823349
-12422481 6 17240758424533963398
-13540713 5 18267003008757624191
-14251764 75 18411705356894452592
-14347329 18 18412537726173359480
-14508225 48 17549247581838627783
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-14790565 3 18409728422302990034
-14848178 96 18340198579748789793
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-23559900 14 18199749155267418222
-23569914 152 17127073217843810348
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-38570 142 18058183730160265257
-5104073 3 18187082827889666266
-5283173 99 18341611581424479880
-6327066 14 18261380144704615229
-636775 72 18197494250477357680
-7288768 16 17967816012113894499
-7808743 9 18409725183765838689
-79837 15 18187933940247758947
-9981440 41 18333732433449450619
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.9
-15.54
-5.23
-0.97
-14.88
-3.13
--0.08
--19.63
--0.07
--3.56
--0.79
--0.63
--0.55
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1017.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1949855.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1949855.sdf
deleted file mode 100644
index 9cd7624f8c8cb5d86d930b8b1b951ec7587b1ee7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1949855.sdf
+++ /dev/null
@@ -1,162 +0,0 @@
-135412869
-  -OEChem-10052115173D
-
- 17 18  0     0  0  0  0  0  0999 V2000
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-    2.6676   -1.3973   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3218    0.8852    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1561    1.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4374   -0.6126   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3767    0.5316   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1213   -1.8940   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9075   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7658    0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5078   -2.0384    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3285   -0.9112    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4426    1.9433    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    1.9405    2.9247    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
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- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135412869
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.45
-13 0.15
-14 0.15
-15 0.15
-16 0.37
-17 0.06
-2 -0.57
-3 -0.49
-4 -0.63
-5 0.09
-6 0.18
-7 -0.15
-8 0.54
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 2 acceptor
-1 3 donor
-6 3 4 5 6 8 12 rings
-6 5 6 7 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08123C8500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.7287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.327
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18122626054760430213
-11206711 2 18266181818992973533
-12423570 1 17917715746428459671
-12524768 44 18193556907046504367
-12897270 3 17978228584148504127
-16945 1 18194682806889803111
-193761 8 18338799034368869605
-19973954 147 18338236084452352079
-20511035 2 18271800246185938732
-20588541 1 18123192298880005583
-21040471 1 18410855490193127749
-21501502 16 18338234971981943429
-2334 1 18410856594015378177
-23552423 10 18118404174886048046
-23559900 14 18270404872464773902
-241688 4 18409446968642847632
-2748010 2 18410856563950587757
-5084963 1 18202564007654089315
-528886 8 18267016159429545465
-66348 1 18410573972282380011
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-232.99
-3.65
-2.46
-0.6
-0.01
-0.06
-0
-0.52
-0
-0.38
-0
-0.05
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-501.205
-
-> <PUBCHEM_SHAPE_VOLUME>
-128.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL195029.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL195029.sdf
deleted file mode 100644
index 52f04039d1fd1a118420171934a8f3544acb3757..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL195029.sdf
+++ /dev/null
@@ -1,502 +0,0 @@
-5330437
-  -OEChem-10052115173D
-
- 64 68  0     0  0  0  0  0  0999 V2000
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-    1.8558    3.8044   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1527    2.7226    1.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2955   -0.7193   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5937    0.0046    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    4.5645   -1.7928    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    5.2361   -2.8866    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4625   -2.9505   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -7.2458    0.7619    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4778    1.8459   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -6.5550   -1.1669    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -5.2978    2.4758   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0458    1.8658    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7940    2.5432   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
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-  3 14  1  0  0  0  0
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-  4 16  1  0  0  0  0
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- 38 63  1  0  0  0  0
- 38 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330437
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-90
-148
-53
-48
-28
-173
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-58
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-84
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-155
-116
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-147
-2
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-67
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-50
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-93
-1
-45
-42
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-8
-117
-41
-170
-39
-57
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-22
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-49
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-7
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-33
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-15
-88
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-62
-83
-24
-135
-19
-110
-16
-34
-190
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-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
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-57 0.15
-6 -0.36
-61 0.15
-7 -0.81
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 8 donor
-1 9 acceptor
-6 17 18 19 21 24 26 rings
-6 17 18 20 22 23 25 rings
-6 3 7 11 12 14 15 rings
-6 30 31 32 35 36 37 rings
-6 9 20 23 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0051560500000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.1447
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.111
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 47 18261969513930185523
-10692045 39 17489593333812712599
-117089 54 18126009252583358366
-11828532 37 18334864896282910654
-12047536 79 18131070420058191393
-12539765 74 18054231196887769852
-13533116 47 17989199356641743040
-13782708 43 18186516605956732591
-14675020 138 12967137085756719893
-14955137 171 18259984886377601141
-15150950 15 18335433352315931710
-16112460 7 18341897411334329833
-19301679 30 18410286995701392792
-21130935 74 18340769330080024755
-21682296 61 18334858308303309465
-21781051 124 18336271154200641023
-2303208 19 18113334202817811885
-23559900 14 18341603815886400884
-4093350 32 17917989499428271416
-4144715 1 18259987093958960953
-4408954 64 14978847463866920198
-9831232 110 17822005407030282613
-9962374 69 18342727546465520006
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-742.36
-23.21
-4.66
-2.1
-38.33
-0.86
--0.44
--17.75
--2.2
--8.41
-0.26
--2.72
--1.49
-3.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1604.051
-
-> <PUBCHEM_SHAPE_VOLUME>
-409.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL195218.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL195218.sdf
deleted file mode 100644
index a59b1bb2a9fe1c2d55c6fd65e02607bfaea0618d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL195218.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-9893493
-  -OEChem-10052115173D
-
- 63 65  0     0  0  0  0  0  0999 V2000
-   10.1034   -0.4887    1.1072 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9289   -3.4825   -1.3092 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7422   -1.8511    0.9564 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1559    0.1794   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1514    2.0283   -0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8634   -0.6427    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2018   -1.6540    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3640    0.3416    2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7854    2.9231    1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1048    1.5790   -1.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9292    0.0992   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5735   -1.1082   -0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8816    2.5615   -1.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7320    1.0418   -1.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1272    1.9062    1.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4790   -0.3856   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4474   -1.7639   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5822    0.3561   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6376    0.4232   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2482    1.6313   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2760   -2.7644   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8775   -1.8584    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9929    0.0834   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4933   -0.0693    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8645    0.5824    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4173    0.8566   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0763    0.8850   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1406    2.2377   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8758   -1.2949   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6022    0.4489    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5194   -0.2769    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5374   -2.4977   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8247   -0.4616    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8426   -2.6825   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4862   -1.6643    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4930    0.6029    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2900    4.1790    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5631   -2.1609   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7970    2.5272   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1185   -3.7861   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9683   -2.7332   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3500   -2.5653   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2878   -1.1709    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7130   -2.8728    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9334   -1.6204    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0723   -0.8270    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0922   -1.9692   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2328   -0.3624    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4958   -1.0031   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8755    1.5008    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1502    0.8231   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6428    1.1249   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3610    1.7682    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8279    2.9945   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4296   -0.1485    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7547    0.6551   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5121    1.3773    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9825    0.6373    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3580   -3.6184   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4612    2.1876    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2141    4.2559    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5013    4.3213    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7980    4.9667    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1 25  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 27  2  0  0  0  0
-  8 36  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 28  2  0  0  0  0
- 14 23  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 60  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 36  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 59  1  0  0  0  0
- 37 61  1  0  0  0  0
- 37 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9893493
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-47
-14
-58
-30
-9
-39
-57
-49
-26
-53
-34
-43
-55
-22
-36
-61
-28
-50
-24
-21
-12
-11
-51
-31
-19
-35
-45
-32
-60
-42
-13
-56
-46
-33
-52
-15
-18
-54
-38
-3
-17
-16
-41
-7
-40
-59
-44
-2
-29
-5
-23
-4
-25
-48
-10
-27
-20
-37
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.09
-10 0.51
-11 -0.49
-12 -0.55
-13 -0.65
-14 -0.66
-15 -0.39
-16 -0.18
-17 0.18
-18 -0.24
-19 0.06
-2 -0.19
-20 -0.3
-23 0.58
-25 0.11
-26 0.28
-27 0.78
-28 0.6
-29 0.1
-3 -0.19
-30 0.11
-31 -0.15
-32 0.19
-33 0.09
-34 -0.15
-35 0.19
-36 0.54
-37 0.28
-39 0.15
-4 -0.43
-46 0.37
-47 0.4
-5 -0.57
-54 0.06
-58 0.15
-59 0.15
-6 -0.65
-60 0.37
-7 -0.65
-8 -0.57
-9 -0.32
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 donor
-1 12 donor
-1 15 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-3 12 14 23 cation
-3 13 14 28 cation
-3 17 21 22 hydrophobe
-5 10 16 18 19 20 rings
-6 10 13 14 18 23 28 rings
-6 29 31 32 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0096F67500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.4582
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.223
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11456790 92 18272088319013677608
-11973863 73 17822005372633725088
-12107183 9 18049736118537973507
-13553643 46 15195564616211299034
-14849402 71 18121790688138872333
-15419008 145 18409732850588995441
-1754911 235 9439407930641541338
-1818759 1 17385442116726178074
-20982279 24 16515972476039263730
-21133410 32 14261050097225320021
-21267235 1 17967528000434277740
-21792961 116 17385991889240167159
-21867018 265 11458431240778897080
-21927370 108 16732703826881676388
-23522609 53 17971221285092804213
-23569914 2 16913931913525670529
-3383291 50 17967807280799271098
-44802255 64 15339117923100289533
-54039377 194 17240483632384063302
-6009941 240 14908180889070374614
-6201320 215 17846502482657407985
-9953998 17 18272931635113772062
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-685.64
-32.21
-3.39
-1.88
-89.78
-0.96
-0.38
--1.26
-24.29
--8.22
--0.03
--1.55
-0.98
--3.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1439.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1957085.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1957085.sdf
deleted file mode 100644
index 998903fe93aa6ce798b1340bf2610416fc795361..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1957085.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-56643097
-  -OEChem-10052115173D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    1.7920    2.8416   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2219   -2.3285    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3532   -0.2186    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1280    1.2692    0.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3869    3.0901   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2496   -2.0662   -1.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3766    1.6968   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3676    0.6583   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0541    1.8519    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0944    0.4305    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8473   -0.4417    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7893    0.9011    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5354    0.9018    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1587   -0.5893   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2850   -1.3498    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4940   -0.1022    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1172   -1.5934   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8469    0.1016   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5481   -1.7963    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6797    3.6261   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5123   -0.7454   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2717   -2.5585   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9454   -3.5792   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7902    1.0874    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5796   -0.1742    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4416    2.1819    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7136    1.8680    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2569   -0.7947   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4018    0.0932    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8918   -2.5380   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1055    1.1538   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7742   -2.2539    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7792    4.6049   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3001   -0.3710   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0766   -3.6199   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7951   -4.2387   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8762   -3.4757   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0585   -4.0579    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 21  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56643097
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-3
-19
-36
-23
-9
-34
-21
-33
-25
-16
-5
-4
-30
-24
-2
-12
-8
-6
-22
-29
-7
-27
-17
-10
-26
-18
-14
-13
-11
-15
-32
-28
-31
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.28
-10 0.44
-11 -0.14
-12 0.72
-13 -0.15
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.33
-21 0.16
-22 0.16
-23 0.28
-26 0.37
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.73
-5 -0.57
-6 -0.62
-7 0.09
-8 0.05
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-5 1 5 7 9 20 rings
-6 6 11 18 19 21 22 rings
-6 8 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-03604E1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.0776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18200893785346576478
-10622 236 18129647729790980263
-11552529 35 18055918693268001720
-12107183 9 18341061705536449049
-12363563 72 18261125044953120832
-12422481 6 17489024847219504030
-12553582 1 18191331353746056792
-12623949 98 17917157113471111270
-13583140 156 15697144128687445121
-13885169 86 10231170672718420034
-13899415 180 18186794794666673277
-1454969 45 18337392747130498204
-14681488 357 17701839703832302846
-14848178 5 18342734135187990395
-15352361 1 18410856551108124111
-15420108 30 17620763782479752001
-15842332 3 18055946361547984577
-17349148 13 18201728387533423739
-17492 89 18265621064285370051
-17539 30 18044654196404501284
-17857418 61 18342739589680554794
-18222031 100 18409449185252270992
-19141452 34 18197507224887295409
-20028762 73 18130503046673960486
-20626108 58 18340763827398704705
-20645477 70 18115311223134352329
-21344244 181 17617929241403086205
-21503847 285 7997428125520901849
-22393880 68 17750218366168184867
-23559900 14 18340195397647294785
-23572383 38 18410285951855203531
-2838139 119 11242268371924346586
-312425 54 17845937312448338266
-314194 84 18337965561895506112
-339767 52 18342166800057233075
-4280585 95 18335975393998757826
-439807 62 18055344993692576815
-46194498 28 16445056329346852023
-463206 1 18259708878134869691
-5207 123 18408884023052919725
-59682541 52 18263632035197637671
-613672 6 18187086156905876706
-6442390 28 10447926191562391748
-76465 3 18411982425455938770
-7970288 3 18410291380741701950
-88748 71 18337680831650511883
-9709674 26 18189903200280399475
-9971528 1 18409164441425815432
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.78
-12.45
-3.91
-1.11
-5.2
-0.68
--0.11
--12.78
-1.13
--2.87
-1.33
-0.74
-0.12
--0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-959.4
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1957190.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1957190.sdf
deleted file mode 100644
index c86e702ba7c5c2907a4fad7139e3db9645b52d4e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1957190.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-24764502
-  -OEChem-10052115173D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    2.7167    2.7009   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5163    3.1458    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5064   -1.3422   -0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7606   -0.7662   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3902   -0.3284   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6359    0.6197   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2650    0.8809   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0394   -1.5244   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2135   -2.7560   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1575   -0.6192    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8115   -0.1594    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1554    0.7729   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8035    1.4763   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7132    1.9471   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0398    1.2399    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5346   -3.1855    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5619   -3.1608   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8543   -1.0570    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3095    1.7744    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1493   -0.5270    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3735    0.8680    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2706   -1.8319   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9945   -2.4216    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1552   -3.3124   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0267   -0.4997    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1296   -1.1009    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9137    1.3997    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4014    0.6925   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9023   -4.2135    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1617   -3.1681    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3638   -2.5480    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1019   -3.0849   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8905   -4.2040   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4249   -2.5444   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7480   -2.1305    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4842    2.8434    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0033   -1.2001    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3946    1.2408    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24764502
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-11 0.05
-12 0.06
-13 0.6
-14 0.57
-15 0.09
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-3 0.05
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.33
-5 -0.2
-6 -0.09
-7 -0.09
-8 0.18
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-3 9 16 17 hydrophobe
-5 3 4 5 6 7 rings
-5 5 7 11 14 15 rings
-6 11 15 18 19 20 21 rings
-6 4 6 8 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0179E05600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.3438
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-41.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17185595716143025607
-10616163 171 18339643335166943159
-10906281 52 18264226754818606801
-10967382 1 18410856581162137812
-1100329 8 18337103557848971330
-11132069 177 18412822456418294681
-11578080 2 16770415078322335898
-11680986 33 17906451382866447585
-12035759 4 18056448786832586583
-12403259 226 18337387128616838836
-12553582 1 17257375670419815870
-12592029 89 18335986354834405843
-12839892 36 18194384624638465802
-13140716 1 18410296878420504321
-13583140 156 16878765206030053472
-138480 1 17689998938242134951
-14178342 30 17907570333843350616
-14223421 5 18050288063972448061
-14787075 74 18342736372950061721
-14790565 3 18411710888775939097
-15042514 8 18409729603430091738
-15196674 1 18410575071783471273
-15230672 131 13147260816831355091
-15309172 13 18411990165002914993
-15536298 74 18342458123393732500
-16945 1 18122628249552119461
-18186145 218 18272380745370515060
-193761 8 17618223248756248885
-19591789 44 18411136961054245159
-20028762 73 18130223891084987399
-20510252 161 18343019956682238872
-20645477 70 18267861688767587935
-20739085 24 18191332445006048793
-20905425 154 17836084476882259646
-21197605 99 18194697075700485235
-21267235 1 18410865343185545991
-21421861 104 17828205389785020833
-21524375 3 18410573972314314362
-2334 1 18411138073466573109
-23402539 116 18343293790721875006
-23463225 33 18409166597436016348
-23558518 356 17610901575378942304
-23559900 14 18124590886524351690
-238 59 17757792738230621085
-2748010 2 18410299120303540909
-335352 9 18122344579778633629
-34934 24 18265329685060710024
-350125 39 18409731716812438108
-352729 6 18339651130237361678
-43471831 8 18263360287478222834
-5104073 3 18410293583969618289
-6138700 20 18123193403478632134
-69090 78 18411134766283765442
-7364860 26 18053101722612438503
-81228 2 17905026398490321659
-9709674 26 18340211877089104462
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-415.45
-6.91
-3.54
-0.78
-0.07
-1.25
--0.01
--2.18
-0.29
--0.06
--0.07
-0.03
-0.52
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-934.081
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1958401.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1958401.sdf
deleted file mode 100644
index de75656f576c7c04a22b208309815b98157c63a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1958401.sdf
+++ /dev/null
@@ -1,326 +0,0 @@
-136027062
-  -OEChem-10052115173D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    0.7603    4.0930    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1260    0.5947   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6571    2.3380    0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1662    0.1534   -0.2427 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6523   -2.1542   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4869   -0.7789   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8351   -0.8238   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5145   -1.6056    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0106   -0.4725   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6952   -1.2524    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0222   -1.3319    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8356    0.9882   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4265    0.6525    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5717    2.9060    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6917    1.9406    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5439   -0.3194   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6036   -0.1480   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5372   -1.4071    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6241   -1.0849   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6055   -2.2877    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7377   -1.2046   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9901   -1.8349   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8279   -0.1431   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5827   -1.4920    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5872   -2.6680    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9498   -0.6148   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9696    0.5869   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7164   -1.9351    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5624   -0.2415    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2251   -2.3750    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8369   -1.0102    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8695    1.2832   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4743    2.9410    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6869    2.3161    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6454    0.6833   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7299   -1.5742    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4727   -0.9975   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6483   -3.1517    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027062
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-47
-41
-63
-5
-49
-58
-15
-3
-31
-46
-59
-7
-56
-10
-27
-57
-6
-29
-45
-50
-33
-64
-18
-4
-43
-30
-54
-65
-20
-12
-51
-60
-61
-35
-23
-25
-36
-22
-62
-24
-28
-55
-26
-32
-16
-9
-48
-44
-17
-21
-38
-52
-13
-11
-42
-8
-19
-37
-2
-14
-53
-39
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-12 0.56
-13 0.14
-14 0.62
-15 -0.14
-16 0.03
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.82
-20 0.16
-3 -0.49
-32 0.4
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.62
-5 -0.62
-6 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-6 3 4 12 13 14 15 rings
-6 5 16 17 18 19 20 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BB600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.7588
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.565
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18123187901303460590
-11265709 11 18413388713686548212
-11543360 7 16370730335172645294
-12107183 9 18270694086782128475
-12363563 72 18412826863134063062
-12403259 118 11743542289373018159
-12516196 113 18412543219188363690
-12553582 1 18412822482330958454
-12707595 3 18409727386978663831
-12714826 92 18114455678412357397
-12760667 363 18337390431188538366
-12788726 201 18191580848348971354
-12841375 25 18411700989107728844
-13052359 8 17905885881697781669
-13103583 49 18198366046964340411
-13134695 92 18340483456181447573
-13140716 1 18270117903301933392
-13533116 47 18195250142923088995
-13544653 18 18409448085413420270
-13955234 65 18125722545950924097
-14252887 29 18272927250247510136
-14347329 18 16589967358194809941
-14739800 52 16127525058936255177
-14767858 380 18262817254226747748
-14866123 147 17834674894664863891
-15042514 8 18124319302577917800
-15188451 53 16486674953625207655
-17349148 13 17489589008822889135
-17834072 32 9222932786582033390
-1813 80 18130801048256486284
-18222031 100 18131346414592822143
-193927 3 18337116665931292838
-20291156 8 18410856542665713694
-20369508 70 18410287055708783959
-20645477 70 18267856354054261479
-20671657 53 18412263947608847737
-20693207 138 17968087668631790743
-20832881 197 18335699421454973355
-20871999 31 18114462258112259716
-21250096 35 18409727348318787310
-221357 26 18333444348950275847
-221490 88 18335142054357662907
-2215653 11 18187918496214957103
-22182313 1 18266998666070693948
-2255824 54 18198061584726471100
-22950370 63 18411708664019179446
-23175994 123 18410012135258407399
-235170 7 16443059491345184294
-23558518 356 17474665053356062359
-23559900 14 17895471544246172125
-2871803 45 18186520986375390714
-3004659 81 17894910685847404226
-3091708 16 9138894935254220520
-314173 41 18410859888408580542
-314173 85 18272089370626159854
-314194 84 18411701014656279030
-3421961 26 18340205292555807336
-458136 41 17831872612982569621
-46194498 28 17096092527214285727
-465052 167 18342463663912574991
-4921388 177 15574726802364946243
-5104073 3 18198898124877227170
-5486654 36 18335995181371773385
-6049 1 18041270088966787973
-7364860 26 18197495332048953932
-7970288 3 18413105039524052486
-8863177 126 18043823180821229539
-9709674 26 18191862542965249035
-9841814 1 18337096952009928680
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.8
-10.09
-3.23
-1.1
-4.13
-3.49
-0.05
--8.65
-0.99
--2.39
--1.03
-0.62
--0.37
-0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-823.438
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL195903.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL195903.sdf
deleted file mode 100644
index 929a2e50a8c543919037b59de8fac4b440614e8b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL195903.sdf
+++ /dev/null
@@ -1,616 +0,0 @@
-11432911
-  -OEChem-10052115173D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    6.9090    1.4510   -0.2879 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7150   -0.9653   -0.7603 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9208   -0.6447    1.2350 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8929    3.4282    1.4642 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1448    2.4533   -0.3534 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3599   -0.6833    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9131    1.7460   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9891    2.1189    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2662    0.2773   -1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0329   -2.3750   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1387   -2.1480    1.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9552    0.8929    0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7103   -3.0234    1.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3307   -1.2395    1.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6231   -1.3551   -1.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9793   -1.1083   -1.7453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1508   -1.4914   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9045   -0.2609    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0154    1.1268   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1929   -0.8549    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9339   -1.2348    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4339   -2.3908    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0757    1.9643    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2775    1.2132   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5205   -0.3830    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2990   -1.0947   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3668   -0.7186   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7017   -0.3265   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8868   -2.5216    1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2592    1.2836    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1431    0.4008   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7171    2.5664    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5506    1.7547    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4502    0.7902   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0241    2.9560    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8907    2.0678   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3511   -0.1385   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1875   -3.5332   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0813    1.6642   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8856   -3.3607    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0947    1.6378    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0020    3.0179    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9249    1.9045    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5598    0.5996   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1715    2.2482   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2852    0.8862   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3286    1.6661    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6264   -3.1834    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7830   -0.5754   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7550    2.8236    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6027    1.4514    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2600    1.1860   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3671    3.9506    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4791   -1.8930   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5768   -3.2645    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9048   -4.1992   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2340   -4.0618   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  2  0  0  0  0
-  1  8  2  0  0  0  0
-  1 28  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  9 37  2  0  0  0  0
- 10 17  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 25  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 29  2  0  0  0  0
- 14 25  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 26  2  0  0  0  0
- 16 27  2  0  0  0  0
- 17 37  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 27 28  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 34  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 50  1  0  0  0  0
- 33 51  1  0  0  0  0
- 33 52  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 37  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 53  1  0  0  0  0
- 38 55  1  0  0  0  0
- 38 56  1  0  0  0  0
- 38 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11432911
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-111
-327
-253
-235
-37
-277
-208
-73
-68
-216
-317
-308
-293
-92
-231
-265
-192
-271
-283
-89
-312
-12
-322
-213
-169
-184
-287
-320
-44
-256
-296
-316
-82
-261
-84
-289
-323
-223
-62
-81
-247
-150
-305
-211
-328
-60
-326
-18
-75
-32
-270
-255
-100
-55
-31
-152
-226
-278
-291
-105
-97
-101
-140
-330
-108
-200
-49
-61
-329
-132
-126
-285
-199
-119
-288
-228
-179
-83
-171
-124
-129
-88
-331
-103
-238
-157
-230
-201
-96
-279
-29
-99
-284
-194
-300
-295
-272
-264
-260
-311
-156
-309
-227
-254
-137
-294
-112
-313
-240
-275
-263
-139
-7
-193
-269
-106
-214
-167
-191
-86
-332
-35
-20
-245
-324
-236
-310
-110
-185
-286
-127
-233
-304
-8
-176
-117
-178
-72
-224
-306
-107
-175
-266
-36
-301
-22
-219
-229
-203
-174
-148
-165
-267
-220
-170
-16
-39
-149
-173
-24
-268
-54
-128
-25
-116
-190
-321
-217
-239
-262
-80
-315
-52
-210
-325
-122
-163
-188
-17
-56
-252
-225
-299
-113
-93
-259
-234
-172
-53
-33
-207
-91
-74
-9
-14
-153
-26
-180
-244
-237
-47
-164
-250
-257
-177
-181
-30
-189
-241
-290
-273
-90
-98
-57
-109
-302
-136
-282
-183
-297
-70
-15
-155
-69
-95
-276
-144
-46
-158
-50
-197
-161
-23
-333
-142
-77
-78
-120
-48
-115
-215
-168
-232
-151
-102
-141
-221
-242
-104
-166
-248
-10
-206
-335
-280
-27
-298
-40
-94
-130
-186
-159
-182
-85
-307
-134
-204
-63
-76
-292
-118
-334
-318
-303
-162
-246
-34
-19
-202
-314
-21
-6
-51
-41
-258
-43
-198
-58
-67
-3
-319
-160
-218
-222
-1
-274
-59
-249
-64
-28
-87
-281
-66
-114
-38
-205
-121
-251
-65
-13
-5
-79
-11
-209
-212
-4
-133
-154
-145
-135
-196
-147
-143
-42
-45
-146
-125
-71
-195
-131
-243
-187
-123
-138
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.09
-10 -0.32
-11 0.51
-12 -0.55
-13 -0.65
-14 -0.66
-15 -0.34
-16 -0.34
-17 -0.39
-18 -0.18
-19 0.18
-2 -0.34
-20 -0.24
-22 -0.3
-25 0.58
-26 0.48
-27 0.3
-28 0.97
-29 0.6
-3 -0.34
-30 0.1
-31 -0.15
-32 0.19
-33 0.11
-34 0.09
-35 -0.15
-36 0.19
-37 0.54
-38 0.28
-4 -0.19
-40 0.15
-47 0.4
-48 0.06
-49 0.15
-5 -0.19
-53 0.15
-54 0.37
-6 -0.28
-7 -0.65
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 12 donor
-1 17 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 12 14 25 cation
-3 13 14 29 cation
-3 19 23 24 hydrophobe
-5 11 18 20 21 22 rings
-5 6 15 16 26 27 rings
-6 11 13 14 20 25 29 rings
-6 30 31 32 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AE73CF00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.9763
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 296 17197115771988024455
-10554248 39 17458350706430452054
-10577160 103 18268709579245964289
-11007060 377 18335708251543847873
-11135609 187 18114741526209224113
-12440610 7 18338814372436517526
-13811026 1 18407761435241374890
-14394314 77 18263369088352249377
-15142383 8 14634865358395850718
-15183329 4 17749111084385083044
-15461852 350 18343025501711721894
-18608769 82 18261968413880435315
-18681886 176 17988630883760935401
-24771293 8 18335423456895612012
-2748736 6 18187650184933050788
-2838139 119 16732985310701080623
-437795 163 18411980303652443333
-44880568 143 18201728301513323708
-484989 97 18189057667607856219
-5265222 85 17131823296167607285
-6004065 56 18271242819924840084
-6009941 240 16443073802787358538
-6058803 2 17761482596701814123
-6086070 43 15430318100545104103
-6328613 192 18186527622395307600
-6371009 1 18113623360932327124
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-692.56
-23.65
-3.59
-1.56
-12.3
-0.19
-0.19
--5
-8.77
--5.25
--0.93
--0.51
-0.48
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1494.553
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL196363.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL196363.sdf
deleted file mode 100644
index 11760545c06e5b902c0bf65481e1045935bf6353..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL196363.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-6539985
-  -OEChem-10052115173D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    6.0199   -1.9634    0.8053 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6074    0.0902    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7278   -0.5184   -0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1805    0.3971    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0054   -0.2141   -0.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8239    2.2740   -0.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4833    2.1100   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7932   -0.8668    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3774   -0.7778   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7771    0.1660    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0361   -0.3140    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5082   -0.4310    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8869   -1.0390   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3316   -2.0689    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3576   -0.6056   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7075    1.5146   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1382   -0.3447    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5168   -0.9526   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2879    0.0559   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6615    0.2352   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7692   -0.1841    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3973   -0.0298   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4075    0.3990    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9790    1.6750    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7989    0.5821    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6718    0.6640    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8672    0.1470   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8804   -0.2236    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5555   -1.3094   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8238   -3.0104    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4715   -0.0700    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1444   -1.1580   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0128   -0.7224   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2890   -0.3023   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9857   -0.4600   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5885    0.4842    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8607    2.3061   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7786    0.7890    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4851    3.0887   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6153    1.5995   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7802    0.9338    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6275    0.4260   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2611   -0.8742   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6543    0.8281   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 27  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6539985
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-11
-15
-10
-17
-7
-16
-12
-9
-4
-18
-3
-13
-14
-6
-1
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-11 0.3
-12 -0.15
-13 -0.15
-14 -0.11
-15 0.12
-16 0.41
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.57
-20 -0.14
-21 0.69
-22 -0.15
-23 -0.15
-24 0.47
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.9
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-3 4 6 24 cation
-5 1 8 10 11 14 rings
-6 19 20 22 23 25 26 rings
-6 4 6 10 11 16 24 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0063CAD100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.7286
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.95
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16732704977731996084
-10162869 55 18337944684133411335
-10299344 5 18060418010913002923
-10554248 39 17702940306312446645
-10906281 52 17775300356363956427
-11315181 36 18344145900567161875
-11524674 6 16660370281785655243
-11646440 116 16732707142474810061
-11719270 70 17203327775717341350
-12166972 35 8286195050678980975
-12236239 1 18130785677138408166
-125118 31 18410013196068330757
-13167372 99 18341334396735294472
-13533116 47 18041561339078412034
-13617811 41 16343706543012463024
-14068700 675 13406798818110462599
-14170010 4 17822012008379146926
-14251757 52 17703785951240267128
-14251764 18 17989203742319881579
-14251764 46 15936410031161154411
-14294032 229 17418375757815600769
-14429380 56 18410567414157905005
-14849402 71 18340771545656246529
-14856354 85 17418091049397910093
-15131766 46 18192989555005417172
-15183329 4 17418096524853653305
-15301273 46 16588021299194796423
-15348495 7 17386016125518799081
-15419008 47 17095517392444349621
-15419008 91 16588295116714350309
-15475509 35 16081914968329058458
-15510794 2 17603304852433052491
-1577012 14 18131068246714412631
-15840311 113 18201437009027240832
-15849732 13 17385444310953741391
-16120349 18 18408598180126286557
-16989713 51 16342844586827566111
-17093844 174 17313104151750002553
-18335252 114 18273496788786745732
-20157964 124 18409167701859809450
-2026 5 10015047330469280004
-20771845 171 17846505820590555126
-21095086 128 10159691405497151485
-21150785 3 15051735300414553245
-21344244 78 18198326387642400938
-21792934 111 17313103043205706013
-22122407 14 18270413783620028280
-22224240 67 17822008718276456011
-22956985 138 13264329521768996696
-23081809 10 17988918972823972511
-23522609 53 17845393127492155641
-23576562 1 17130416003036716061
-255183 451 17843132403222018318
-3092352 35 18131630088529985158
-3383291 50 15791742923093275713
-397830 11 17605005869349882699
-4073 2 17895760711087836674
-4325135 7 18272369771924343709
-4340502 62 17967533476196287946
-445580 37 15913336775684219587
-45377200 153 11815314037313245557
-5758199 1 17561365067712495687
-59520757 100 15984529126494812564
-59755656 215 14549024264420999485
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.72
-26.29
-1.64
-1.31
-33.83
-0.41
--0.03
-6.76
--2.14
--4.5
-0.06
-1.76
--0.12
--1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1159.601
-
-> <PUBCHEM_SHAPE_VOLUME>
-287
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964290.sdf
deleted file mode 100644
index 9fb65f28643f74c55e1428ef4f6beff963eba57a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964290.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-24809769
-  -OEChem-10052115173D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -2.6933   -2.4750    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4733    0.3138    0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0782    1.1448    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0464   -4.0472   -0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4434    0.7345   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6206    2.9114    0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7280   -0.3456    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9766    0.3627    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6875    0.8453   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4737   -1.6891    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4906   -0.5884    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9299   -1.8427   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8909    1.5243   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4689    0.5588    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1713    0.6397   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8739   -0.1821   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3831    1.7206    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6720    1.2378    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4688   -2.7234    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6730    2.0516   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8889   -1.1007   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1663   -0.5799   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3682    1.5287    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5911    1.3132    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4724   -2.7676   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9282    0.1888    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3972    1.4903   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6173   -0.2617   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0831    0.5404   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3182    2.2484    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0552    1.3907    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1532    2.8975   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8425    1.2703   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6620    2.4064   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7295   -2.1657   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7243   -4.8011   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0718   -4.3118   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0288   -1.2245   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8455    3.5481    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5729    3.2481    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 16  2  0  0  0  0
-  3 23  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 36  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 23  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24809769
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-61
-20
-23
-63
-46
-45
-22
-4
-32
-48
-44
-39
-47
-53
-10
-56
-52
-19
-59
-9
-42
-55
-62
-12
-27
-51
-64
-16
-5
-36
-60
-54
-35
-40
-50
-6
-25
-13
-29
-37
-49
-21
-8
-26
-43
-58
-11
-41
-15
-33
-2
-28
-30
-57
-18
-38
-3
-24
-34
-14
-7
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.09
-11 -0.2
-12 -0.15
-13 -0.14
-14 -0.15
-15 0.14
-16 0.36
-17 -0.15
-18 -0.15
-19 0.72
-2 0.03
-20 0.14
-21 -0.15
-22 0.16
-23 0.72
-24 0.27
-25 0.15
-26 0.15
-3 -0.62
-30 0.15
-31 0.15
-35 0.15
-36 0.37
-37 0.37
-38 0.15
-39 0.4
-4 -0.8
-40 0.4
-5 -0.62
-6 -0.9
-7 -0.2
-8 0.05
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 6 donor
-4 3 5 6 23 cation
-5 2 7 10 11 12 rings
-6 3 5 16 21 22 23 rings
-6 8 9 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-017A912900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.5592
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18335701663132625912
-11405975 8 18410574003149121674
-11582403 64 17170085107488464919
-11725454 13 17531796932208741333
-11796584 16 12967118381326996149
-12236239 1 17560235804756479145
-12390115 104 18341348758910331098
-12403259 118 17313111847245188213
-12403259 415 18260836968353278204
-12633257 1 18409722942457411954
-12788726 201 18124579032114707490
-12969540 114 18261943060197986797
-13140716 1 18409733963132932394
-13583140 156 17240759571158485632
-13675066 3 17676494930050750624
-13994607 96 17918001598250904673
-14787075 74 18131350817730736043
-14790565 3 18269846319545533585
-14848178 96 18343015636314755024
-15324884 4 17390251238841703615
-15342168 16 18340495482316787857
-18186145 218 18412549795263016966
-193927 3 10015585025718802560
-204376 136 18338802217235230107
-20645477 56 18261112958962408358
-21033648 144 18341887528778741996
-21033648 29 18187917353247559276
-21033650 10 16700642042346532928
-21236236 1 18412826919401414199
-21756936 100 17703238334077239601
-22079108 93 18272095989492360945
-22224240 67 18337966610605914089
-22907989 373 18127402573758178559
-23227448 37 18410293652736443772
-23558518 356 18117281574010331290
-23559900 14 18201442450755949710
-283562 15 18269274736966361843
-2838139 119 17969767602114029413
-314173 85 8142077693443361907
-335352 9 18339645543260480414
-350125 39 18267873967625588385
-3729539 64 17833573209995535950
-4214541 1 18411984702158000674
-4340502 62 18269852938785513907
-469060 322 17023462066275675591
-474 4 18200877266411556642
-5104073 3 18337106869711693410
-53917941 68 18339629109897863247
-59755656 520 18341902861268416131
-633830 44 17843980151844029825
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-442.55
-10.77
-3.15
-1.31
-9.44
-2.59
-0.11
--8.36
-0.52
--0.37
-0.16
--2.19
--0.64
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.365
-
-> <PUBCHEM_SHAPE_VOLUME>
-238
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964307.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964307.sdf
deleted file mode 100644
index 55b9c45353d676c5cb50dfbc94c9e11cd63b75f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964307.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-11164136
-  -OEChem-10052115173D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -2.4436   -0.5990    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4673    2.4682    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2743    2.9764    0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6254   -1.0395   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1262    1.9599    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7617   -0.5978   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1206    0.7414   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3970   -1.0329   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4434    1.1313   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2442   -1.8765    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7569   -1.4988   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4575    1.9231    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9654   -1.5013    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5029   -0.9881   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6543   -2.3268    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6465   -1.9225    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1840   -1.4093   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4508    0.2493   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0779   -1.0804   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6077   -1.2173    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6923   -0.1112   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6164   -0.0810   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6676    0.8344   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7892    0.7479    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7794    1.7066    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8403    1.6633    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6722    0.8807   -2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5117   -2.5431   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6462   -1.5429    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8195   -0.6257   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0021   -2.8155   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7045   -3.1094    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3250   -2.2825    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5013   -1.3665   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4762    0.5760   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8312   -1.8002   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2649    3.0913    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6214   -1.6334   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6747    2.8247    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5018    1.1651    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5269   -0.7601   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1047    0.7767    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5927    2.4256    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9283    2.3433    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3352    1.5621   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8253   -0.1123   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6461    1.2229   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 28  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11164136
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-30
-38
-16
-42
-25
-10
-24
-36
-7
-18
-12
-26
-15
-37
-19
-27
-14
-40
-28
-8
-13
-20
-29
-35
-45
-23
-41
-17
-3
-34
-32
-11
-9
-22
-39
-31
-1
-5
-43
-21
-33
-44
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.14
-11 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 0.2
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.3
-20 0.57
-21 0.12
-22 -0.15
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.37
-39 0.4
-4 -0.55
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.88
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 5 donor
-3 3 5 12 cation
-5 2 3 7 9 12 rings
-6 21 22 23 24 25 26 rings
-6 6 7 9 11 18 19 rings
-6 8 10 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-00AA59E800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.8865
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.763
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15502665900896329599
-10006869 2 17968924297726885830
-10674148 151 15647061448222756282
-10763959 59 18336270119355719500
-11089746 13 18410293605523744054
-11386260 185 18202006521574542548
-12778500 126 17313372423622965888
-13103583 49 13406799947528066203
-13402501 40 18408604755800740709
-13560911 23 15140973855244132877
-13668630 136 12967119520162768391
-13690498 29 17630876304896216655
-13878862 14 18188473710214645758
-14556957 393 17131561582895101553
-14681490 219 18271805692627288489
-14950920 106 13768220419268785695
-15142383 8 18186519913324202012
-15183329 4 18343866597609442217
-15238133 3 16877953740684349623
-15510800 12 12247673920338752661
-15537594 2 12035730954824198706
-16110190 28 11530484437018103633
-18335252 114 18341047433059216630
-20157964 124 18272655636299888070
-20715895 44 18343587347958677234
-21033648 144 18187359914332881591
-21033648 29 17895196657506700314
-21279426 13 18411427232334818802
-21475661 188 18261674891072033224
-21774942 28 18059296452981038520
-2748736 6 18408598171795133025
-2838139 119 18341616992882773697
-335352 9 18341899580910083710
-3388396 114 16127252388742982056
-3472631 163 18411981364815664863
-3663271 9 12468642720501100437
-4144715 1 18264221364207947802
-4340502 62 11386372573689955286
-50009960 94 11958357089455764444
-5104073 3 17821445772560116755
-5718773 13 11455350371207885788
-58902169 19 17917704686897787341
-6328613 192 18261685864961550732
-7970288 3 9583226241813999961
-999808 66 11239993478255965069
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-529.85
-20.41
-2.64
-1.38
-20.16
-0.96
-0.11
-12.07
-6.96
--2.28
--0.6
-1.92
--0.14
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1176.761
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964382.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964382.sdf
deleted file mode 100644
index e2d79727c4bb4c851c7f16b0877d513191cff612..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964382.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-5181561
-  -OEChem-10052115173D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-    2.7874   -2.8555   -2.1627 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7610    2.8095   -2.2321 I   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6949    2.1846    0.2967 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6790   -2.1795    0.3219 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.6990   -0.3201   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6755    0.2878   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0053    0.0159    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2437   -0.0747    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2908    0.0932    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0857    1.2647    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0273   -1.2051    2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4199   -1.1440   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4023    1.1407   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2262    0.9098    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2127   -0.8925    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5787   -1.2290   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5578    1.2098   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3848    0.8248    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3682   -0.8234    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5611   -0.2446   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5407    0.2277   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7241    1.2591    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0364    2.2179    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0308    1.2641    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8814   -1.2144    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8736   -1.1580    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0531   -2.1724    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6525   -1.9097   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6289    1.8961   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1223    1.7540    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1171   -1.7257    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6522   -1.1220   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6263    1.0783   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5181561
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-12
-8
-5
-13
-14
-3
-6
-11
-16
-9
-2
-10
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 0.08
-18 0.11
-19 0.11
-2 -0.08
-20 0.08
-21 0.08
-28 0.15
-29 0.15
-3 -0.11
-30 0.15
-31 0.15
-32 0.45
-33 0.45
-4 -0.11
-5 -0.53
-6 -0.53
-7 0.29
-8 -0.14
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 hydrophobe
-1 3 hydrophobe
-1 4 hydrophobe
-1 5 donor
-1 6 donor
-3 7 10 11 hydrophobe
-6 8 12 14 16 18 20 rings
-6 9 13 15 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-004F107900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.7094
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.674
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17822280280695130397
-11582403 64 18121475081483471208
-11640471 11 16298376916851540577
-11725454 13 18192414467848521808
-11759241 127 18263924504605024956
-12173636 292 17750500807364461005
-12553582 1 15841832243888716710
-12670546 177 18410573998036359846
-12714826 92 15338843014663980329
-13583140 156 18115313418574531112
-13911987 19 17914904360164311672
-13965767 371 16083876401513396796
-14251757 17 18339079259467860612
-14251764 38 17967531315775439132
-14739800 52 16879636106178433020
-15375462 189 16415484847795412755
-15537594 2 16128665183716492638
-15961568 22 17823419490643106548
-17349148 13 15719391741421405474
-1813 80 15769783488983622896
-18186145 218 18335708212831126200
-200 152 17703800210368068210
-20361792 2 16200139980910280641
-20645477 70 18201167611134400710
-21033650 10 17605011220942540932
-21285901 2 18409731802732772871
-21524375 3 15863789482526639696
-21713013 43 18343022189985871119
-21731516 1 15769483236346115930
-21756936 100 15866354570408725132
-21864079 5 16516266040779485932
-22393880 68 18262520286728441678
-22907989 373 16373017340902054891
-23114952 82 18342176622647198756
-23402539 116 17749658701099535560
-235170 7 18411418422971766798
-23526113 38 18201425940331659387
-23557571 272 18187652431179659279
-23559900 14 18193826051499363922
-3472631 163 17603579738265338541
-46194498 28 18266457796712459397
-474 4 15213296374837085169
-7399639 24 18340200911847453268
-7970288 3 15626221320843618069
-9981440 41 16950274118180852921
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.19
-9.25
-2.88
-2.47
-0.22
-0.01
--0.23
-0.02
-4.15
-0.02
-1.84
--0.05
--0.02
-3.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-908.651
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964399.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964399.sdf
deleted file mode 100644
index a023c2975790e09bf27f4bb24622dfeed3252efb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964399.sdf
+++ /dev/null
@@ -1,500 +0,0 @@
-49830730
-  -OEChem-10052115173D
-
- 58 60  0     1  0  0  0  0  0999 V2000
-    5.9382    0.9982   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1391   -2.0331   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1627    2.2894    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8622    0.0906    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7712    0.8925    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9938   -2.4456   -0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8044   -1.5069   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3630   -0.6171   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0890   -2.7401    0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8149    3.1711   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0931    2.3088    0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.7979    2.9643    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1238    2.8223   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1909    4.6696   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8296    2.6073    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6635   -0.0354   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7528   -1.3835   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0957    0.1421   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1928   -1.3243   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5932   -2.5348    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1213   -3.6821    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5071   -1.6735   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2421   -3.7301    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7546   -0.4346   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2813    0.8493   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6073   -1.5378   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6607    1.0302   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5134   -0.0730   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9867   -1.3570   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2228    3.3617    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6631   -1.0887   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7796    2.5312   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1999    3.2644    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4533    1.9290    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0963    3.5773    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8130    2.9558   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7728    1.7858   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2534    3.4642   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5411    5.0238    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3256    5.2871   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9770    4.8659   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8034    0.6418    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7401    2.0138    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1375    3.6550    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2106    2.3839    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4057   -3.3649   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7649   -4.5000    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7054   -4.5917    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8515    0.2057   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5693    1.6681   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2446   -2.5488   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5887   -2.2579   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5579    3.2922    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6715    3.4426   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7952    4.2884    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5719   -1.5996   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4544   -1.7531    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7074   -0.7729    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 19  2  0  0  0  0
-  3 27  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 29  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830730
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-177
-1
-291
-31
-76
-525
-602
-103
-173
-225
-437
-340
-234
-157
-172
-114
-579
-221
-232
-497
-208
-524
-311
-219
-562
-113
-206
-287
-606
-72
-118
-2
-182
-318
-543
-516
-406
-223
-165
-368
-74
-248
-73
-638
-141
-128
-183
-99
-140
-80
-158
-471
-213
-84
-486
-78
-106
-139
-622
-289
-335
-211
-199
-415
-593
-4
-50
-53
-122
-143
-37
-285
-408
-536
-49
-86
-11
-55
-96
-56
-180
-370
-284
-167
-326
-155
-36
-501
-52
-312
-608
-204
-121
-178
-228
-625
-51
-71
-310
-427
-309
-95
-640
-9
-164
-250
-321
-19
-163
-273
-227
-261
-123
-324
-150
-12
-448
-231
-193
-316
-333
-66
-152
-506
-131
-596
-28
-489
-642
-46
-356
-194
-27
-373
-634
-148
-241
-306
-117
-26
-64
-338
-119
-105
-202
-67
-137
-65
-17
-317
-87
-22
-201
-58
-348
-14
-196
-38
-397
-98
-93
-303
-546
-133
-209
-23
-104
-97
-16
-70
-563
-480
-412
-29
-322
-24
-643
-390
-360
-391
-15
-490
-447
-61
-410
-613
-34
-144
-25
-508
-420
-299
-347
-168
-187
-240
-279
-6
-458
-77
-89
-379
-300
-229
-509
-94
-277
-571
-351
-222
-5
-110
-7
-302
-185
-85
-8
-258
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-11 0.37
-16 0.03
-17 0.03
-18 0.64
-19 0.64
-2 -0.57
-20 0.41
-21 -0.15
-22 0.72
-23 0.16
-24 0.1
-25 -0.15
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.36
-30 0.28
-31 0.28
-4 -0.36
-42 0.4
-46 0.4
-47 0.15
-48 0.15
-49 0.4
-5 -0.87
-50 0.15
-51 0.15
-52 0.15
-6 -0.6
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 8 donor
-4 10 12 13 14 hydrophobe
-4 16 17 18 19 rings
-4 7 8 9 22 cation
-6 24 25 26 27 28 29 rings
-6 7 9 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-33
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4A00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.359
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.976
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10316853 100 18335140929171280842
-10439779 11 18409440376042414098
-11273773 38 18189621716877745964
-11828042 279 17973422576733932647
-12107698 1 18201719561407155839
-12166972 35 18272371979469196137
-13402501 40 18408040702187865302
-13533116 47 18341331205849094957
-13560911 43 18335699455398454985
-1361 2 18335982055735529673
-14466204 15 18409444748224045632
-14790565 3 18335989692319491084
-14849402 71 18409174341404690389
-15001296 14 18262792012197877849
-15320467 1 18410292536224716749
-15351339 4 18340200808647023536
-15439362 3 18193838365149937668
-15475509 84 17397257235716335915
-17093844 170 18412820314052930256
-21133410 127 17897999385761937309
-21315763 129 18412825772555241727
-23559900 14 18339074999213840947
-3178227 256 18335713753576496899
-335352 9 18409171000764425966
-338550 245 18408606988978071381
-350125 39 18410012139748592477
-5104073 3 17897451588842570923
-53794403 172 18191025814089173060
-550186 83 17749373855133420480
-5776283 40 18192723452164999212
-9961470 85 18121496014859055429
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.58
-15.39
-5.47
-0.88
-16.57
-2.4
--0.1
-0.09
-1.47
--3.42
--0.96
--0.53
-0.28
-0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1255.539
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964413.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964413.sdf
deleted file mode 100644
index 59a0ec19c659d70b1276c9ab671e0c278375c57c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964413.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-25166868
-  -OEChem-10052115173D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -4.9813   -2.4963    0.2965 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6646   -2.9332   -1.3707 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8910   -2.9716    0.6613 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5324    3.7923    0.3158 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1377    2.4604   -0.2782 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3566    2.3805    1.7496 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1706   -1.3423   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2825   -1.8189    0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5243   -1.5764    1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3888    0.9262    0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3544    1.9947   -0.5793 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1017   -0.4367   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0714   -1.4557   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3569   -0.8331   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7843    0.9193   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1817   -0.9422    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5521   -0.5129    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2947    0.1264    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9775    1.4823    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3344   -0.7829   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7222    1.8788   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2938    1.0139   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7182   -2.2794   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9499    0.6100   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1840    0.2927    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4670   -1.2191    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8082   -0.8294    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9794    2.5079    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0784    2.0448   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3896   -2.4954   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8544   -1.3119   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8171    1.2504   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2761   -0.1701    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4446   -0.3488   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4574    2.9302   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2533    1.1805   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1555   -2.0938    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5206   -1.3769    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7713    2.8304   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2724    0.6801    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 29  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 24  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 29  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
- 29 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25166868
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-22
-48
-19
-42
-44
-32
-26
-34
-24
-37
-15
-39
-52
-38
-46
-8
-29
-31
-27
-49
-11
-14
-45
-50
-7
-40
-28
-33
-25
-4
-21
-20
-36
-41
-35
-17
-13
-47
-51
-10
-43
-9
-3
-6
-23
-30
-12
-1
-16
-2
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.34
-10 0.3
-11 -0.71
-12 -0.14
-13 0.4
-14 -0.14
-15 -0.15
-16 0.17
-17 0.05
-18 -0.15
-19 -0.14
-2 -0.34
-20 -0.3
-21 -0.15
-23 1.16
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 1.16
-29 0.14
-3 -0.34
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.27
-5 -0.34
-6 -0.34
-7 0.31
-8 -0.42
-9 -0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 10 donor
-1 11 acceptor
-5 10 11 22 25 29 rings
-5 7 8 9 16 20 rings
-6 12 14 15 18 19 21 rings
-6 17 22 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0180041400000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.5903
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.539
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334020467067821913
-10319688 45 17984414419899284567
-10411042 1 17908139129765025351
-105312 117 17274816956787453166
-10595046 47 18335697286840954890
-11101153 10 18193554695090965437
-11578080 2 17345772793515537783
-12107183 9 18119518835402073922
-12236239 1 18408600379840553894
-12390115 104 18342747307646822399
-12616971 3 17167869659877124830
-12895837 130 18409173220412879801
-13073987 5 18335698373625793570
-13167372 99 18408884032402529000
-14202776 33 18200590440095831350
-14341114 328 18333728005395650930
-14394314 77 18334861645140744340
-14849402 71 17969508289617212380
-14856354 85 18198626729345572759
-15188451 53 11097858510088853456
-15289351 153 18265605676314730536
-15338160 23 18410859875908540481
-1577012 14 18334010602039444316
-15778101 99 18412829066510119700
-16110190 28 18334859394139361988
-16126227 98 18342745074992108537
-17844677 252 18409171017638079838
-17980427 23 18114185258565572014
-19377110 9 18040441013716937146
-19958102 18 11599715151831912361
-21033648 29 17774705537848002010
-21065198 48 18333724728536414958
-21236236 1 18408602590947059455
-21302155 148 18411142406967483013
-21304303 282 12686740708858046439
-21756936 100 18341887515571709974
-21796203 349 17541968797957551811
-22122407 14 18335149738635073520
-23522609 53 17895774953943020044
-23569943 247 16662026064634886858
-2747138 104 18120938566521324947
-3663271 9 18187362143083070882
-4073 2 18259707813563150850
-4144715 1 18409739469170521690
-4258327 124 18409733954680271053
-5104073 3 18259976090162896226
-5718773 13 11170211872749937377
-5969126 39 18129933611746638199
-6327066 14 18339074870818814829
-636775 72 18123467444204719424
-6376802 137 17607541416373976147
-6700243 42 17625576687960085366
-7808743 9 18340484478573411953
-86090 222 14635998817334391656
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.26
-18.55
-3.39
-1.1
-19.28
-0.84
-0.09
-11.76
-1.93
--5.94
-0.23
--0.02
--0.1
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1183.1
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964441.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964441.sdf
deleted file mode 100644
index 9215e8b325a11f425d9a76cd5ae25d6f513ce7e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964441.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-11775063
-  -OEChem-10052115173D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -4.4712    1.4487    0.9055 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1560    0.7595   -1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9622   -2.6066   -0.9264 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4069   -0.1517    1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6300   -2.4173   -0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6714   -0.0696    0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5317    1.7354   -0.8300 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1805    0.3392    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1210   -0.6018    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7468    0.2134    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4284   -0.1154    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7782    1.4848    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9233   -1.8700   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1762   -0.3539    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0566    0.6601   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5156   -0.8652   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0200   -0.0294    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2104   -0.4756    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4431    0.5383   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2065   -2.1004   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9213    0.1535   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3924    0.2354    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8515   -0.3809   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3149   -0.0013   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0828   -0.2216    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9569    0.7428   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3679    0.5911   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1890    0.9632   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5756   -0.3994    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9850    0.0314   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3610    0.5280   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8962    2.2350   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3094    2.3491    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7936   -0.7076    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3794    1.1036   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6464   -0.9206    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9996    0.9064   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9858   -2.7527   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7522   -0.5754    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5427   -3.3349   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7985   -1.9439   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7137   -0.5049    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0398   -0.6850    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0936    1.0591   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3214    0.7663   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2317    1.4241   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4749   -0.3116    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8279   -1.4353    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4101    0.2449    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5923    0.7372    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0493   -0.2545   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3251    1.5304   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6206    1.5033   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9957    3.1431   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1495    2.4969    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 40  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 23 30  3  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11775063
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-13
-20
-7
-14
-6
-16
-4
-3
-19
-5
-8
-11
-9
-17
-15
-2
-10
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.07
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.12
-22 0.69
-23 -0.07
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.62
-30 -0.2
-31 0.47
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.9
-52 0.36
-6 -0.55
-7 -0.9
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-5 1 8 9 11 12 rings
-6 10 14 15 17 18 19 rings
-6 21 24 25 26 27 28 rings
-6 3 9 11 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B3AC5700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.5316
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 12823293507454772296
-10190206 1 17917152694350729241
-10299344 5 18408041827991717950
-106641 1 10015864284291571138
-10674148 151 18342453763790963507
-11315181 36 18411142462743710920
-11410812 94 13326582822783930995
-11828042 53 17984424032062811185
-12089408 11 18186519929517789958
-12144603 126 18113616768420621897
-12522641 33 18259705579821571370
-12643181 29 17632014238436128951
-12741549 16 15267345128501664827
-12758862 11 17704067434443097675
-12838862 33 17131829867816132302
-14040221 8 18202008715490954024
-14117953 113 18131349713734613661
-14251764 46 18410575088963320987
-15065858 18 17131832079750390350
-15183329 4 17894909659898483066
-15247644 1 14189576342643169820
-15392192 104 9799694797009268148
-15419008 91 17489293180440379520
-15510794 2 16845298224966618678
-16087824 20 18339640050250957777
-20105231 36 18339929311549689587
-20501277 279 14129058106834015301
-20609170 92 18270681944994322949
-21360443 120 18334575728814135787
-21360443 89 8142073262145433841
-21792961 116 16773802471736265825
-23399689 5 18261393314019135869
-23559900 14 17773586308115047449
-23576562 1 15720522142750055678
-249057 3 18272090530146088512
-3092352 35 17749107807984874043
-335352 9 18272927229410866549
-4017518 198 17203889665742080463
-4625314 4 17917426583307165408
-54039377 194 18263932201714511483
-57828716 8 12175616262235407573
-58083652 198 15697718211681882138
-58902169 19 18187085113740383790
-59521270 166 18411416181811429261
-6691757 9 17988653999818521035
-9663363 56 16630522934721331978
-9962374 69 13614230486719216960
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-631.62
-37.08
-1.74
-1.39
-22.74
-0.61
--0.13
--13.14
-12.25
--4.61
-0.58
-1.55
--0.11
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1365.008
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964444.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964444.sdf
deleted file mode 100644
index d8803d97c2a295e360650733c888c9c480b3736a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964444.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830685
-  -OEChem-10052115173D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    6.6998   -0.7461    0.0019 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1384   -1.8029    1.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1405   -1.8031   -1.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7222   -1.2207   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1002    0.2501   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3305   -2.4055    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0445    1.0956   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1952    0.0812   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5197   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2021   -0.6134   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5679   -1.0802    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8040    1.2400   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1223    1.6867    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8767   -0.6055    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1596    0.7625    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9543   -1.9785   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4204    3.1474    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0444   -2.8249   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2744   -0.0784   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4546    1.2121   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5374    0.2424   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9900    2.4901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1705    1.4749   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3748    2.6153    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3598   -1.0029    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0258    1.9966    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7071   -1.3093    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1964    1.0884    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9896   -2.4575   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2904    1.2449   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4430    3.3496   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7473    3.6814   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3025    3.5551    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9138   -3.9022   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5334    1.9747   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3646    3.3768    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2506    1.5718    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8331    3.5997    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830685
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-16
-6
-19
-9
-24
-10
-11
-25
-8
-4
-7
-5
-26
-12
-15
-18
-23
-2
-3
-17
-14
-21
-13
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.34
-10 0.12
-11 0.31
-12 -0.15
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.14
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 6 9 10 11 16 18 rings
-6 8 20 21 22 23 24 rings
-6 9 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.891
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18265332996032368724
-10835480 77 18271238421730922016
-11405975 8 18409447011650529760
-11796584 16 18342459236112255858
-12107183 9 18264201405309534200
-12166972 35 18408608088748395593
-13073987 5 18336827597209225048
-13167823 11 18337669827511561754
-13785724 45 18052540968052541254
-14341114 176 18336550503278751061
-14420673 8 18336267851323077026
-14904525 67 15430034361572127205
-14933364 13 18409451401059938644
-15042514 8 18192153918353669827
-15183329 4 18410011022318409321
-15196674 1 18410855507378089792
-15250474 111 18268134526144047398
-15419008 42 17986110704025197485
-17844677 252 18337961180701959184
-1813 80 16877938373554907564
-19611394 137 17969799639060573905
-19958102 18 18334849528926141199
-20281389 69 18408323285335197105
-21065198 57 18338797947705363360
-21236236 1 18340768230436463039
-21267235 1 18336271219072913131
-21279426 13 18340488880630131836
-21315763 129 18412545431222810063
-21315763 28 18410854373907955623
-21315764 268 18338230570121234221
-23522609 53 17823441343383733580
-23536379 177 18410292518796518712
-23559900 14 18343578538421480178
-23569943 247 16951952982289451570
-2838139 119 18412258411960694309
-3004659 81 18408887339437565656
-335352 9 18410573972282484381
-4073 2 18042126621351549322
-4197921 191 18335143132748492709
-4214541 1 18410574011179919141
-5104073 3 18411138073297619464
-5283173 99 18412263939151042001
-531348 171 18202280312685916543
-559249 180 18411416194095093547
-59755656 215 18340489954487903054
-59755656 520 18334852810697918959
-6327066 14 18190172396621487389
-633830 44 17749387126275656360
-90127 26 18260837028498606008
-9965369 4 18410291389599798057
-9995097 60 18341895181856153142
-9996256 80 18411981395033267127
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-466.87
-17.77
-3.1
-0.65
-7.76
-0.56
-0
-1.93
-0.01
--1.41
-0
-0.28
--0.1
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1024.724
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964644.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964644.sdf
deleted file mode 100644
index f31e543bbf169e4a108db67c48d8639161a69916..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964644.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-10286133
-  -OEChem-10052115173D
-
- 29 30  0     0  0  0  0  0  0999 V2000
-    3.0943   -0.9279   -0.8402 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6387    0.2269    1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2947    1.1168   -0.0784 O   0  5  0  0  0  0  0  0  0  0  0  0
-    5.9030   -0.5164   -1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5743   -1.4621    0.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6364   -0.9388    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1943    0.6446    1.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5073    0.2728   -0.5938 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -2.8947   -1.3833    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7754   -0.4314    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8210    0.9110    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5532   -0.8830   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5168   -0.6321    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6445    1.8014   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3766    0.0077   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8827   -0.3214    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4221    1.3499   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1794    0.2106   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5251    0.9547    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8185   -1.0965    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3190   -2.3938    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4106   -2.1360   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2242    1.2772    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5254   -1.9258   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6807    2.8462    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9819   -0.3437   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5871   -1.6806   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0632    2.0432   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9691    1.7449    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  8  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 24  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 29  1  0  0  0  0
-M  CHG  2   3  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10286133
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-11
-16
-6
-15
-19
-21
-4
-10
-13
-3
-17
-20
-12
-9
-5
-7
-8
-18
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.08
-10 -0.14
-11 -0.15
-12 -0.15
-13 0.69
-14 -0.15
-15 -0.15
-16 0.44
-17 -0.15
-18 0.12
-19 0.08
-2 -0.57
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.52
-4 -0.52
-5 -0.73
-6 -0.49
-7 -0.57
-8 0.96
-9 0.44
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 3 anion
-1 4 acceptor
-1 5 donor
-1 6 donor
-5 1 7 16 18 19 rings
-6 10 11 12 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-009CF43500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-34.9649
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.727
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 14201399378544313006
-10447042 23 16988847164211317414
-105312 117 18259705601401798591
-11046707 91 12391509793927539123
-11089746 13 17895188939513811700
-11370993 144 12324505503717259649
-117890 112 17821727239120276572
-12236239 1 16153426164484247842
-12555020 224 17275107236231251790
-12596602 18 13695589944670047989
-12616971 3 14548743949291304227
-12670543 26 18343305838421716118
-13288520 33 14261350267692885755
-13668630 136 15841552989536790165
-14123255 352 17749106690681018157
-1420 363 10879994666169556092
-14251752 14 18334293137509067170
-14251764 18 12901553446627156665
-14341114 176 12468631703625207646
-14573314 32 18412266125162509286
-15183329 4 18410856517143979154
-15188451 53 9078818690002812201
-15348495 7 11819285463609019956
-15716309 27 10952050060957375214
-15880784 105 9799399045154544903
-16079462 125 18342450483084873592
-167882 2 18265331712001502547
-17349148 13 14692575437338816462
-17780758 139 8214144071269717663
-17834072 8 18343300370606562345
-1813 80 12607403334204831827
-18222031 100 15051727573573378074
-18927931 339 11815900063518473761
-193927 3 12679178362434071345
-19489759 90 18410574002558290723
-200 152 16415484843663729082
-20281389 69 17385721400325380460
-20645477 56 18260833704911304579
-20645477 70 17704081663907301062
-21054139 6 14979955869933544892
-21150785 3 15626223555049744952
-21403212 168 9655308077317169151
-21637258 2 13470679344029616493
-221357 26 17917703605020033633
-22289505 5 18341895178136205132
-22393880 68 17988633121265154551
-23081809 10 16081087130177715250
-23198884 109 18408602556945816071
-23402539 116 18410572881392471860
-23402655 69 18201439146960358331
-23559900 14 17774716558311928002
-270888 7 17605264083380408485
-2767999 5 17603863403369291165
-2838139 119 18186796976378223325
-29717793 49 15985109608631419584
-300161 21 17894344493093025650
-312425 54 7997695345960301349
-351380 3 13470683763577273229
-3545911 37 18408325493016692859
-4028521 119 18409159992482989009
-441001 317 18333450950019415753
-49783359 22 10807935955218656549
-531348 171 17988645134351855383
-542803 24 16370445574904493082
-5924683 9 13046240389814580161
-7062679 6 17385443206624491549
-7471813 234 15339120156292775594
-7495541 125 10735873963683194538
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-357.33
-15.81
-1.45
-1.31
-9.23
-0.15
--0.12
-5.21
--6.78
--1.3
-0.07
--0.32
--0.04
-0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-744.174
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964687.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964687.sdf
deleted file mode 100644
index 724ece4411e90fd1e194219f2150824390ff41d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964687.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-49830368
-  -OEChem-10052115173D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-    6.3142    1.3254    0.4589 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5724   -0.9363    0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7260    1.2053   -0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1399   -1.1667    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5366   -2.9065   -0.3845 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2710   -2.5334   -0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0097    0.8578   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8176    3.1174   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8963    0.4794    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0870    3.0077    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9005    1.9288   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4365    0.6402    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6480    1.6264    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7444   -0.6789   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5130    2.1033   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5571   -0.4275    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0830   -0.3336    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3453    1.0228   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1753   -0.2363    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5119   -2.0296   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7746   -2.4281   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7560    0.2486    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2882    0.2585   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4347    1.0273   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4023   -1.1016    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6951    0.4360   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6626   -1.6928    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8090   -0.9241    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9209    1.2579   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7850   -3.1472    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3027    4.0523   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0810    3.1594   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8063    3.7720    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8452    3.1937    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1082    3.0900   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8893   -1.3839    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4251   -1.1109    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0298    2.1531   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5788   -3.1526   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2330   -3.5162   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6214   -1.9150   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0088    1.8522   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3468    2.0884   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5570   -1.7545    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7924   -1.3834    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7287    0.6574   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7279    2.0817   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2644    1.6757    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7955   -3.4057    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0977   -3.4324    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5557   -3.7404   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 39  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830368
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-7
-13
-6
-2
-9
-11
-4
-3
-14
-10
-5
-16
-15
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.18
-11 -0.14
-12 0.05
-13 -0.14
-15 -0.15
-16 -0.15
-17 0.3
-18 0.12
-19 -0.15
-2 -0.57
-20 0.41
-21 0.47
-22 0.69
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.14
-27 -0.14
-28 -0.15
-29 0.14
-3 -0.55
-30 0.14
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.14
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 21 cation
-5 1 9 13 14 17 rings
-6 11 12 15 16 18 19 rings
-6 23 24 25 26 27 28 rings
-6 4 5 14 17 20 21 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.49
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.109
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11599997752131791420
-10316853 100 18408325501707269842
-10411042 1 18195809571287878102
-10580692 12 18410292506682055273
-11315181 36 17988926691824254249
-11409948 8 18270949187029878002
-117089 54 17770512941377973798
-11719270 70 18131350808566119999
-11991303 11 13768213830646776777
-12166972 35 18412828005548462913
-12522641 24 17632569466528566640
-13383665 225 17894927230109324572
-13533116 47 18272368693850882624
-13685833 64 18410575076110132560
-13782708 43 18113335319145376971
-13811026 1 18408884049345229195
-13885169 127 18409446956623433517
-13989917 61 18412267259382795046
-14170010 4 18411698790416938648
-14400156 413 18270950340768209776
-14933364 13 18408322203219514889
-15183329 4 18334575724887446265
-15352257 5 18408605868434523607
-15361156 5 17968386740078866015
-15419008 47 17749383746158273853
-15419008 91 18188188979996363309
-15510794 2 18334577954635050475
-19841028 212 18336262337244563010
-20028762 73 18343303643604367758
-21049683 271 18410015434448074716
-21130935 74 18340770442107386859
-21197605 99 18341897441421011590
-21267235 1 18341615880855385828
-21315763 28 18412261753550654345
-21792934 111 18271796904686032752
-22224240 67 12031783660899425077
-23559900 14 18338792425416898009
-23569943 247 18046909282116205410
-249057 25 17988937660364204785
-255183 451 18199759042656102278
-3004659 81 18187363233456222049
-3103668 31 17823410497103135525
-335352 9 18409731759830143980
-3633792 109 18412262797127467921
-4073 2 18041282187842058299
-439807 62 18261956250221939366
-46194498 28 17895190030710292924
-465052 167 18272371958426421662
-58083652 198 16702297988741449937
-6441014 3 17332811544084240566
-6691757 9 15841548609493373767
-9831232 110 18408045095523100262
-99344 41 18413106156810998447
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.46
-26.14
-3.26
-0.69
-39.66
-0.77
-0.01
-9.23
-0.28
--3.51
--0.14
--0.04
-0.02
-1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1304.688
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964692.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964692.sdf
deleted file mode 100644
index 18ea185b765acbad795dd3065c956676aee95190..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964692.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-11676233
-  -OEChem-10052115173D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    8.2192   -1.2517   -1.6384 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3443   -0.4027    0.0100 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3976    0.9069   -1.4451 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8429    0.1639    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2670   -1.3157    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3672   -2.2943   -0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4804    2.2763    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9969   -2.2232   -0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0536    0.4204   -0.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3197    0.1805   -0.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3580   -0.2414   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5170    0.8757   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7249   -0.0618    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0932    0.7586   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2073   -1.6367   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1477    2.0998    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2904    1.1906    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2569    0.5885    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5351    0.8149   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3264    0.5328   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6641   -1.6595    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8771    0.4760    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1554    0.7022   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5785    0.0125    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0556    0.2456    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9629   -0.1926    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7222   -0.0265   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6403   -0.1098    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0422   -0.3171    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8810   -0.2757    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2049   -0.2364   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5752    3.0240    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3496    1.3606    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6703    0.5415    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1664    0.9461   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1922   -1.2818   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7698   -2.7458    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0523   -1.1993    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3045    0.3468    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7399    0.7480   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1174   -1.7243   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9132   -3.2298   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3797    0.4712   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6614    0.0705   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3425    0.2637   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7918   -0.0886    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9993   -0.4471    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9441   -0.3729    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11676233
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-16
-20
-8
-17
-14
-12
-19
-3
-15
-4
-11
-18
-10
-9
-7
-6
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 -0.55
-13 -0.15
-15 0.37
-16 0.16
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.12
-21 0.26
-22 -0.15
-23 -0.15
-24 0.12
-25 0.69
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.4
-42 0.4
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-5 0.31
-6 -0.71
-7 -0.62
-8 -0.88
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 6 8 15 cation
-5 5 6 11 13 15 rings
-6 14 18 19 20 22 23 rings
-6 24 26 27 28 29 30 rings
-6 7 11 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B22A4900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.2739
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.892
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17632570582629154408
-10299344 5 18113335301954698528
-10391435 84 15068629318018987456
-11315181 36 18259703398626589197
-11524674 6 17775562065917314191
-12082328 90 18341612585877225660
-12089408 11 18040716952992415304
-12144603 126 17530962450355136133
-13885169 127 18343022168479476729
-14068700 675 18260267451580121037
-14251764 18 17603867793184531216
-14251764 46 14490192708891737233
-14344974 204 17559104604586525903
-14344974 52 11458429064116499347
-14856354 85 18409166628244371823
-15183329 4 16950277412304223858
-15301273 46 17989487407756423252
-15328684 2 17969774186162205928
-15352257 5 18343584027875656702
-15419008 47 17703783696193280240
-15419008 91 18058430085037163520
-15461852 350 18409172112168613305
-15510794 2 17846499214207952415
-1577012 14 17676485016949967440
-15849732 13 17775001284800934028
-15980000 95 17458631098933253308
-1818759 1 18187088373283314739
-18608769 82 18273495684853394446
-19611394 137 17703508891352611347
-20105231 36 17489873739300492278
-21095086 128 18334012775240271958
-21150785 3 17458061577947898990
-21267235 1 16487259859714884312
-21360443 120 17603583015452544811
-21792961 116 17131554942848897600
-23389318 12 16877661283829521718
-23516275 137 18190757327146885691
-23522609 53 17677917667658802580
-328311 84 17346881144080091188
-397830 11 17773583000330697009
-4325135 7 18113617889064389646
-4339292 15 17988635342527975879
-437795 51 17775570815003034046
-445580 167 16588023515841065548
-45377200 153 18337397127433365506
-5219985 9 17603302648239578340
-57676310 188 18040996215729543338
-5969126 39 16515394154297747613
-6691757 9 18411703172074468859
-67123 10 18410294722979859292
-9937071 3 17274825702565285934
-9953998 17 17131833201512451095
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-580.39
-30.73
-1.64
-1.4
-32.39
-0.31
--0.17
-7.52
-1.14
--4.7
-0.14
-2.77
--0.02
--1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1288.991
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964718.sdf
deleted file mode 100644
index 8de6aac07fc5b3d4e30f514a95ac628a63927308..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964718.sdf
+++ /dev/null
@@ -1,180 +0,0 @@
-49830996
-  -OEChem-10052115173D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-   -3.5836    1.0148   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0117    0.5133    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3449   -0.8958   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1826   -1.5816   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2270    1.3081    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0847   -0.8800    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2322    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3959    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1951   -1.6731    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4768    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3516   -0.9926    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7365    1.1225   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2549    1.9467   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2551    1.9455    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1878    2.2177   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1545   -2.7551    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2937   -1.5320    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1731   -1.4829   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3079    0.8341   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3086    0.8351    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6510    2.2145   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  6  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830996
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.57
-10 0.57
-11 -0.15
-12 0.14
-15 0.15
-16 0.15
-17 0.15
-18 0.37
-2 -0.52
-3 -0.37
-4 -0.51
-5 0.43
-6 0.49
-7 -0.05
-8 -0.14
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 3 donor
-3 2 4 6 cation
-6 2 3 4 5 6 10 rings
-6 2 6 7 8 9 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.6872
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.403
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410008814732015100
-11132069 177 18411132563250431240
-11471102 20 18338793421084094677
-12897270 3 18411983567811783388
-12932764 1 17530961332872159918
-13380535 21 18410867559135658018
-13380535 76 18410571794934693850
-13897977 150 18411415128811224877
-14325111 11 18410855460133618432
-14897335 6 18411412912549824550
-15775835 57 18411704287431602576
-16945 1 18410855425884500454
-17844478 74 18040727935097242545
-193761 8 17617941327145059492
-20201158 50 18411980234795861838
-20645477 70 18268143167786370127
-20871998 184 18128542758800392943
-21040471 1 18410855507699973094
-21501502 16 18411131437589275894
-23235685 24 18410287021328102348
-23402655 69 18342444908291144061
-23463225 33 18334289851827287906
-23552423 10 18333733519912320814
-23559900 14 18272656788279538060
-2748010 2 18410863165394754806
-528886 8 18411132554401767496
-53812653 166 18343297098131782872
-63268167 104 18412548677980767553
-6333449 129 18341047518430840133
-7364860 26 18270399370036680358
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-226.14
-5.13
-1.74
-0.59
-0.19
-0.38
-0
--1.83
-0
--0.17
-0
--0.06
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-480.062
-
-> <PUBCHEM_SHAPE_VOLUME>
-124.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964777.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964777.sdf
deleted file mode 100644
index 09a2a46f2eb7e92e94ed35167ed1d09968168d66..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964777.sdf
+++ /dev/null
@@ -1,300 +0,0 @@
-18516271
-  -OEChem-10052115173D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -3.4687    0.8988   -0.7181 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5634   -1.3776   -2.4294 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0452    0.1267    1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2584   -1.5010   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1559    3.1482   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7785   -2.8439    0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1130    0.5976    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9051    1.5326   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1975    0.9713    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8264   -0.6297    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1055   -0.5984    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4153    2.8018   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6081    2.2480    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2350   -0.2452    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1001   -1.6213    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2917   -0.6290   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3955   -0.2417    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5089   -1.0092   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6125   -0.6222    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6691   -1.0059   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3916   -1.4842    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0007    3.5501   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6034    2.6045    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4001   -0.6529   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3575    0.0567    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5160   -0.6193    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6164   -1.3019   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8742   -3.0393    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4636   -3.5914    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516271
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-29
-8
-65
-59
-70
-57
-50
-24
-16
-61
-60
-67
-5
-64
-58
-66
-13
-19
-15
-54
-53
-6
-72
-7
-52
-71
-14
-23
-28
-63
-37
-20
-38
-69
-30
-35
-68
-25
-40
-33
-55
-31
-56
-32
-27
-26
-34
-62
-39
-12
-49
-43
-36
-41
-17
-21
-45
-11
-51
-47
-3
-22
-18
-42
-46
-4
-44
-48
-9
-10
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 0.08
-15 0.71
-16 -0.15
-17 -0.15
-18 0.19
-19 -0.15
-2 -0.19
-20 -0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.37
-3 -0.17
-4 -0.57
-5 -0.62
-6 -0.8
-8 0.04
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 1 7 8 10 11 rings
-6 14 16 17 18 19 20 rings
-6 5 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011A892F00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.6549
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.587
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11543360 7 15140960686125232531
-11578080 2 13108107563408422714
-12173636 292 17686893921610709468
-12236239 1 17240763917770780072
-12363563 72 18408888464028199699
-12553582 1 18261115183908767099
-12596599 1 18341621399192256729
-12841375 25 18408881875817295465
-12892183 10 16415765227660782915
-13544653 18 17775563134967953113
-14252887 29 17846779624333609850
-14386348 63 18130785633608460478
-14790565 3 17761488089543862189
-15342816 4 18334290985387632154
-16752209 62 18040990718075588075
-17349148 13 17095803214249164506
-17357779 13 18271228474538555173
-1813 80 18411707607752448309
-18186145 218 12179849364099184724
-19141452 34 17988639740205429127
-192875 21 16660363658597586628
-193927 3 18342183310159399819
-200 152 17167863032763640232
-20374829 77 18408879646819037075
-20388580 30 18334859471422120125
-20403669 9 18411979187167116279
-20645477 70 18120927567663765943
-20871999 31 18260548909455141479
-21079973 296 18341324518405114808
-21427221 339 12751245748807589100
-21728266 224 18042669638351284962
-221490 88 17971473150806802219
-22182313 1 18191843795227539977
-23402539 116 18188201023073169346
-23557571 272 18270956835095318712
-23559900 14 18196647390115171190
-2748010 2 18191284148283232977
-314173 41 18335702801346601179
-314173 85 18412266146922149995
-335352 9 18335129900718586477
-4463277 69 18130222761359868735
-474 4 14330545862902189634
-4921388 177 18197785388444045140
-5207 123 18341889736602448095
-5352402 22 17275108327332130270
-7364860 26 18123746727887863337
-84936 182 8357168534693500663
-9709674 26 18126280835996476854
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-386.47
-9.56
-2.74
-1.3
-1.59
-1.31
--0.4
--7.42
--1.15
--2.99
--0.28
-1.64
--0.36
-1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-844.613
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964804.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964804.sdf
deleted file mode 100644
index 634e7c5e2d2be1f68f8f631fc2858fd4452d5621..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964804.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-49830439
-  -OEChem-10052115173D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-   -6.1634   -1.6396   -0.0297 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7313    0.7114    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4593   -2.3304    1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5301   -2.3328   -1.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3258   -0.2176   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1684    3.1825   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8099   -1.5393    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0803    0.2208   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8741    1.0202   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1187    0.8272    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4764    0.0360    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8497    1.6006    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2976    0.7995    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4154   -1.3261   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0241   -1.1249   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3667    0.4481    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5085    1.2416    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1849   -1.8981   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9191    2.3795   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7118    0.5870    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6073   -2.0530   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3570    2.5910   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6520   -0.9513    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8301   -0.2326    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9798    1.5024    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0195    0.3562    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9442    2.0484   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7371    2.3823    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3595    1.8415    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1033   -1.6076   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4804   -0.6052    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5234    0.1665   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1249   -2.9458   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8380    2.9047   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8077    1.6304    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6303   -3.1063   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1761    3.2995   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1148   -0.2939   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4190   -0.4133    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3277   -1.7796    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8054    0.1579    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 17  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830439
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-49
-63
-55
-52
-33
-23
-60
-71
-91
-19
-94
-76
-83
-48
-11
-69
-89
-32
-74
-7
-3
-28
-73
-18
-67
-82
-5
-17
-54
-36
-31
-79
-86
-8
-75
-56
-27
-24
-41
-93
-6
-77
-9
-21
-42
-61
-29
-38
-4
-95
-87
-58
-44
-13
-50
-85
-57
-10
-25
-80
-30
-46
-22
-51
-72
-12
-53
-35
-45
-88
-78
-16
-96
-62
-34
-66
-15
-81
-64
-26
-47
-59
-90
-92
-1
-43
-70
-84
-68
-65
-40
-39
-37
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 1.33
-10 0.36
-12 0.28
-13 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 0.16
-2 -0.36
-20 -0.15
-21 0.16
-22 0.16
-23 0.11
-24 0.16
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.42
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.65
-41 0.15
-5 -0.91
-6 -0.62
-7 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-6 6 9 16 17 19 22 rings
-6 7 11 14 20 21 24 rings
-6 8 11 13 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.9279
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.718
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11887677282460473607
-10670039 82 12324230668908182463
-11211813 128 18343584032608233406
-11578080 2 16700306833429575546
-11724838 91 18334294276176534692
-11963148 33 18337384946943082598
-12516196 113 18411982455262558841
-12596602 18 17632581521831658458
-12623949 98 17916878902537631510
-13685833 64 18409450284610827057
-13782708 43 18271804558818621362
-13862211 1 18335422356819013697
-14211702 104 18341058444970546831
-14251732 16 18342737416685286544
-14461889 52 18412819214472555642
-1454969 45 18338240461604444652
-15183329 4 11891329846527972679
-15350500 55 12750971984057103227
-15510800 12 18113914774916866267
-15728490 51 18271803558043554430
-15927050 60 17695063697433513780
-17492 89 18121778327634112994
-17780758 139 17989209218799031129
-17857418 61 18341052995326577735
-20028762 73 18413671309560715174
-20281389 69 11023831660787323771
-20567600 70 18335984250606151699
-20621476 66 9799686013083021434
-21033650 10 16370995275427580637
-21130935 74 18199749155361915658
-21197605 99 18343584074993741918
-21267235 1 18342179930325696742
-21623969 137 17989209226481766718
-22149856 69 18201166468367054544
-22864921 47 18115852049896381394
-23424784 1240 18201165334227052823
-23522609 53 18122940635304049232
-23559900 14 18191022503508027913
-3004659 81 17894631469585134657
-3383291 50 18187650249658871763
-3627633 1 18337389331973030973
-4073 2 18408610240499903499
-4340502 62 15698000721803310748
-4461854 278 18059584632434100591
-465052 167 18272371954041854956
-5104073 3 18129941174376561144
-559249 180 18411702068125676041
-5718773 13 18262796260042073650
-59682541 35 18343292683580324416
-6431902 208 18411698794822753791
-999808 66 18113627811393853347
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.21
-20.23
-2.9
-0.81
-14.81
-0.6
-0.01
--15.72
--3.07
-1.93
-0.46
-0.49
--0.18
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.315
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964902.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964902.sdf
deleted file mode 100644
index c0ab67bd3beb0ca064def18bc18cd5c1f642faa0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964902.sdf
+++ /dev/null
@@ -1,488 +0,0 @@
-49830659
-  -OEChem-10052115173D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-    1.7017   -2.9285    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4688    3.5996    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7933    3.8060   -1.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3805   -1.7415    3.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9926   -3.3243    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4928   -0.6524   -0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7412   -1.0547   -0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0533    1.3308   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7560    0.0488    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3423    0.0752    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6447    0.9723   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9442    0.5386    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4627   -1.3557    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4845    1.1903    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2872    0.6836   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5537   -1.5856   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3814   -1.7942   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7872   -2.3090   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7738    2.6701   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5573   -2.7260   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7685    2.3698    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7295    1.5749   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6555    2.9897   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8484   -3.2406   -2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7804    1.0064    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3238   -3.4494   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8427    2.6006    1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6704    1.3320   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8395    1.2493    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8762    2.0415    2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7413    0.2115   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6337    0.5398   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6672   -0.0193   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8758   -2.1549    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1928   -2.4947    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6952    0.9500    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3064    2.0138   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5929    0.6556   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5837    1.5662    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9979    0.5181    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3794   -0.0956    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9532   -2.0707    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5092   -1.2934    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4456   -1.7659   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7112    2.2156    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3092    0.7331   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2530   -1.2178    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6934   -2.1560   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0295   -3.8028   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0517   -4.1761   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1034    3.2179    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8767    1.7353   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6395    0.8239    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9339    2.2217    3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5567   -0.2372    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5749    0.3565   -3.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4158   -0.6373   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0958   -2.4023    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8968   -1.0881    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2361   -1.9402    3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4 35  1  0  0  0  0
-  4 60  1  0  0  0  0
-  5 35  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 45  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 48  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 28  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 31  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830659
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-172
-94
-123
-164
-67
-201
-159
-28
-145
-26
-15
-163
-2
-41
-45
-169
-86
-136
-200
-3
-35
-85
-79
-40
-84
-93
-78
-199
-107
-17
-69
-186
-46
-122
-29
-39
-59
-22
-47
-176
-155
-52
-150
-118
-142
-152
-102
-149
-51
-77
-98
-189
-36
-137
-53
-147
-174
-7
-129
-100
-124
-184
-114
-193
-112
-179
-166
-9
-181
-197
-80
-75
-42
-191
-19
-72
-134
-25
-34
-190
-177
-44
-188
-82
-115
-121
-70
-101
-168
-128
-74
-187
-182
-63
-185
-195
-143
-11
-160
-135
-125
-130
-198
-49
-126
-167
-81
-91
-139
-48
-109
-117
-196
-32
-138
-119
-73
-140
-106
-99
-141
-68
-38
-161
-6
-96
-27
-133
-162
-103
-157
-194
-171
-165
-56
-178
-105
-60
-170
-30
-65
-62
-180
-92
-127
-33
-83
-87
-95
-54
-58
-110
-43
-16
-113
-89
-154
-151
-153
-4
-173
-192
-37
-76
-24
-5
-175
-156
-13
-97
-55
-90
-131
-23
-148
-21
-116
-64
-50
-146
-8
-111
-108
-66
-144
-20
-158
-18
-202
-88
-14
-183
-132
-120
-31
-10
-12
-61
-71
-104
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.63
-2 -0.57
-20 0.08
-21 0.09
-23 0.48
-24 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.34
-35 0.66
-4 -0.65
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 0.59
-60 0.5
-7 -0.71
-8 -0.49
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 8 donor
-3 4 5 35 anion
-4 9 11 12 13 hydrophobe
-5 6 7 10 14 15 rings
-6 16 17 18 20 24 26 rings
-6 21 22 25 27 29 30 rings
-6 22 25 28 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.8118
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.066
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10816530 23 16843311548472061184
-12156800 1 17127908846421904490
-12422481 6 18267575824128871521
-13140716 1 18121215643303837489
-13402501 40 18130520677381906532
-13512321 179 15978951051231931241
-14840074 17 18412266138268983009
-15274700 259 17897145938096662933
-15297060 5 17560532775564094427
-15403338 16 17749944449859349995
-19315092 285 16371277819038511666
-19319366 153 18113906008925102502
-1979834 28 18272088262846279739
-20465049 17 18338532909948426342
-20905425 154 18194126213888952492
-23559900 14 17702396236724917900
-3298306 158 18409168822867269165
-484985 159 14788516322677480266
-513532 50 17632574959728355986
-57091435 65 18336817620438221874
-5776283 40 18124616399305765564
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-675.99
-11.8
-4.7
-2.42
-17.98
-1.1
-0.63
--1.36
-3.89
--2.3
--0.64
--2.78
-1.06
--1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1477.367
-
-> <PUBCHEM_SHAPE_VOLUME>
-365
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964937.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964937.sdf
deleted file mode 100644
index f05d5548454362a8f9e74c8354a626192c1407b5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964937.sdf
+++ /dev/null
@@ -1,451 +0,0 @@
-49830283
-  -OEChem-10052115173D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -2.0477   -1.9817    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3825    1.5694   -2.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5376   -0.2135    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6212   -0.0124   -0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5993    1.8952    0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1881    0.1459   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7923   -0.9124    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3552   -0.9153    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2340    0.4740    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1636    1.1656   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3188    1.4033   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6868    0.7649    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7557   -0.8214   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7537   -0.1364    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9154   -0.4746   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2373    2.0071    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9320    0.5994    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9691   -0.2282   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2786    0.1581   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8660   -1.5043   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8901    0.9022    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0193   -1.1316   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1443   -2.0265   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2363   -1.1765   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8613    1.1291    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9906   -0.9049    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9116    0.2256    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8569   -1.5687   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4343   -1.3226    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0243   -1.9462    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2871   -0.4006    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6679    1.8328    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5151    1.3983   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6292    2.4026   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8349   -1.5583   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4162    0.9715   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7935    2.9646    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2581    2.6517    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2385   -0.2191   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5051   -0.0472   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0066   -2.1571   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0934    1.6326    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0934   -2.0151   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2825   -3.0767   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2403   -1.5668   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8018    2.0108    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8087   -1.6080    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6125    1.9369   -3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6683    0.4026    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 19  1  0  0  0  0
-  2 48  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 37  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830283
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-65
-12
-112
-128
-70
-113
-11
-116
-10
-43
-68
-51
-79
-52
-36
-119
-136
-42
-39
-92
-77
-154
-35
-45
-155
-90
-126
-83
-108
-61
-48
-24
-72
-60
-156
-101
-95
-91
-19
-141
-134
-21
-84
-22
-8
-20
-129
-159
-33
-16
-57
-74
-152
-98
-153
-23
-81
-17
-49
-121
-110
-46
-56
-150
-106
-114
-13
-125
-87
-139
-146
-54
-86
-76
-124
-137
-99
-29
-14
-158
-7
-50
-130
-133
-44
-59
-123
-58
-37
-115
-32
-71
-111
-132
-140
-135
-27
-109
-2
-73
-105
-143
-5
-94
-66
-89
-131
-93
-151
-18
-55
-38
-53
-41
-82
-103
-40
-6
-67
-144
-15
-63
-25
-148
-138
-157
-97
-28
-117
-120
-26
-78
-34
-122
-149
-4
-69
-31
-127
-3
-145
-64
-75
-30
-100
-118
-104
-142
-85
-9
-62
-107
-102
-47
-80
-88
-147
-96
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.44
-11 -0.29
-12 -0.05
-13 0.69
-15 0.44
-16 -0.3
-17 0.11
-18 -0.14
-19 0.28
-2 -0.68
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.15
-3 -0.66
-34 0.15
-36 0.37
-37 0.15
-38 0.27
-4 -0.73
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 0.03
-6 -0.57
-7 0.14
-8 0.3
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 5 12 14 16 17 rings
-6 18 21 22 25 26 27 rings
-6 3 7 8 9 10 11 rings
-6 6 14 17 20 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.9408
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16878220973755358072
-10299344 5 18060421321757872654
-10591671 39 16370729222797071470
-10613725 11 17847062185646818106
-11135926 11 18201712921282962054
-11475781 23 14476697247243096473
-11497681 19 18267297807044634159
-11646440 116 18040437702429332700
-11724838 91 11891336469931980634
-12166972 35 18334862735523925224
-12236239 1 18131635590730588193
-12616971 3 17704349983003226749
-12730499 353 18040151804089942642
-13533116 47 18202282507503401128
-13631057 29 13912330109960953009
-13685833 64 18409732854830643266
-14251752 14 17060340712588709115
-14251764 18 17988926677694283125
-14849402 71 18269279139154931209
-14856354 85 15792022194477651211
-14933364 13 18412266138005148265
-15081414 286 18335979861181866860
-15119646 104 17489870414885015774
-15183329 4 18272363161795536990
-15352257 5 18260834803758703411
-15419008 47 17748825224168467269
-1577012 14 17346876784530355188
-17093844 174 14189568646509569623
-17844677 252 17240198845961466933
-18608769 82 17531253893191416043
-20105231 36 17676497141664178755
-21150785 3 14923950058934186694
-21267235 1 18411142411863375648
-21315763 178 16486967380425501542
-21756936 100 17917713501025239787
-220451 1 17560798857493450316
-2303208 19 17967249784477855911
-23081809 10 17418085555164385164
-23198884 109 18272933847465177827
-23522609 53 17702402799503518481
-23536379 177 17989489627616088618
-23559900 14 18339355383822960920
-23569943 247 18191302676487844882
-2747138 104 17240773912624116081
-29717793 49 17560807637092314420
-3009799 131 12463573958943702723
-328311 84 18333735718993670338
-34797466 226 17458071486563915566
-3545911 37 18113616802522066306
-4073 2 18264491857248363554
-4098825 35 18273498978824369339
-444769 64 18272368633520587927
-5104073 3 16951110773873692721
-59755656 520 18413388757011183395
-7226269 152 15482674572290994395
-9996256 80 18409448111457848915
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.98
-22.23
-1.8
-1.49
-3.09
-0.08
--0.96
--2.1
-2.48
-1.93
-0.09
--3.71
-0.19
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1140.593
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1964948.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1964948.sdf
deleted file mode 100644
index 03269e10a6aaed5dd5b81795c81f0b2cf1389a27..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1964948.sdf
+++ /dev/null
@@ -1,495 +0,0 @@
-49830653
-  -OEChem-10052115173D
-
- 77 80  0     0  0  0  0  0  0999 V2000
-    1.2230   -4.8001   -0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3051    3.2776   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2514    0.1915    0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5384    0.4501    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0065    1.1751    0.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6422   -3.8666    0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0401   -2.2821   -2.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2305    1.7225    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7384    2.3467   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4959    1.6919   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0557    1.5000   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6859    2.7369   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0205    3.6651   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1919    2.2219   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4042    1.2204    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9017   -1.0462    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6345   -4.7135   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6472   -3.9070   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0121   -1.8791    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6633   -3.1163    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0292   -3.0370   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4427   -1.4507    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7353   -3.9851    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2044   -3.5208    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0942   -2.6881    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0580    2.1751    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1715   -2.8921    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5165   -1.8356   -4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4952   -1.1344   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4518    2.4001    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6602    1.8113    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8641    2.5447    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4307    3.6935   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7002    0.5107    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8241    3.8454    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6145    4.4147   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0725    1.9559    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9098   -0.0587    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0936    0.6625    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9906    0.5728   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2258    1.2254    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9346    2.0539   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8592    3.4278   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5331    1.8481   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6124    3.2248   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1128    3.4560    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2044    4.3856   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9454    4.1490   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8787    3.1962   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1476   -5.2925    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1285   -5.4308   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2377   -3.2951   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3548   -4.6108   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5923   -1.5766   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6567    0.3157    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2585   -2.3694   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5105   -3.7210   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1344   -0.8126    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9392   -4.4825    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5146   -3.0027    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5209   -2.0217    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4307   -2.5563    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0068   -3.3326    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2504    0.7829    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2853   -1.2913   -4.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6434   -1.1825   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2306   -2.6935   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9965   -1.4494   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2389   -0.5577   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6733   -0.4585   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5533    4.2228   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8164   -0.1040    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7372    4.4275   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5995    5.4219   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0100    2.5011    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9273   -1.0657    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0349    0.2186    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 64  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 49  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 54  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 58  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 27 61  1  0  0  0  0
- 27 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 29 70  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  2  0  0  0  0
- 33 36  1  0  0  0  0
- 33 71  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 72  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 73  1  0  0  0  0
- 36 74  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 75  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 76  1  0  0  0  0
- 39 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830653
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-146
-25
-137
-22
-37
-2
-76
-35
-101
-149
-116
-30
-103
-72
-147
-131
-112
-53
-136
-132
-160
-153
-27
-64
-12
-67
-121
-59
-84
-93
-148
-140
-71
-123
-26
-102
-127
-166
-75
-65
-9
-164
-125
-51
-118
-105
-55
-109
-17
-52
-98
-97
-115
-44
-88
-29
-114
-99
-78
-100
-129
-151
-54
-122
-82
-145
-156
-43
-19
-95
-66
-106
-33
-38
-159
-34
-167
-126
-48
-58
-135
-154
-68
-110
-163
-155
-133
-60
-73
-157
-89
-6
-28
-74
-96
-18
-69
-113
-144
-165
-85
-61
-24
-120
-104
-4
-86
-20
-117
-39
-162
-142
-16
-36
-92
-139
-141
-87
-119
-8
-77
-107
-3
-13
-80
-42
-62
-150
-70
-50
-11
-108
-152
-81
-91
-143
-56
-57
-7
-10
-124
-128
-134
-31
-15
-79
-49
-45
-138
-23
-168
-14
-94
-46
-90
-161
-32
-21
-41
-63
-83
-5
-158
-40
-111
-130
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 0.3
-19 -0.15
-2 -0.57
-20 0.09
-21 0.27
-22 -0.15
-23 0.54
-24 -0.15
-25 -0.15
-26 0.69
-27 0.3
-28 0.27
-29 0.27
-3 0.59
-30 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.71
-49 0.15
-5 -0.49
-54 0.15
-55 0.37
-58 0.15
-59 0.15
-6 -0.66
-60 0.15
-64 0.37
-7 -0.81
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 7 cation
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 19 20 22 24 25 rings
-6 30 31 32 33 35 36 rings
-6 31 32 34 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AFD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.9434
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18339644425967759271
-10190206 1 18119526790013522908
-11136131 41 18114460072533550266
-11204353 107 18336549420752457225
-11434127 23 17458633315167642137
-12788726 201 18270665593215219151
-13165054 235 17313673749216319813
-140371 6 16969702776269566361
-14068700 686 18261683579696785073
-14114206 34 18054205885863694815
-14790565 3 18334867155620032432
-15264996 163 18121776403536016599
-15274700 242 18261381295713366728
-15351339 4 17756396594539450714
-15400415 2 18409454656624797232
-15406563 185 17561071553963235029
-15927050 60 18409733963259331314
-19311894 1 17835804475491210326
-21133410 62 18114732841843783023
-21772528 278 18115605844947628304
-23536364 44 17976250554599455182
-23559900 14 17831863447627614961
-50677037 204 18120934177334072396
-5776283 40 18195273069353202478
-6608658 132 18127402565712264543
-9658208 31 18339088211272481952
-9982175 49 18117257208771533570
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.98
-13.97
-7.77
-2.53
-6.88
-4.42
-2.29
--16.7
--0.41
--1.49
-1.04
--1.36
-2.77
--5.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1624.777
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965033.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965033.sdf
deleted file mode 100644
index c52969bf0994c42e08e4aae7191f22c87cb1cd60..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965033.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-49830426
-  -OEChem-10052115173D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-   -4.7119    3.3125   -0.0234 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2919   -2.4036   -0.0246 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4392   -2.8529   -1.0702 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4804   -2.8349    1.0981 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4624   -0.5597    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9272   -1.1774    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3122    1.4816    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6218    1.4707    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6606   -0.2681    1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9610   -0.6382    1.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7040    0.3098    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1187   -0.1042    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0266    1.0908    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8003   -0.3064   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6962   -0.6546    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3729    1.6647    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3576   -0.2642    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0343    2.0552    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9740    1.0550    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6157   -0.7175   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2834   -0.3051    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0840   -0.6714   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9972    2.0027   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0897   -0.1500   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4709    0.6670    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6388    0.2303   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3296    1.5904   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9472   -2.1718   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7436   -0.8506    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9443   -1.7130    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1502    2.4245    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6379   -1.0701    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7908    3.1146    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5432   -1.0922    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4743    2.4855    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4782    2.4774    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6830   -0.8570   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2455   -0.8430   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7507   -0.3574   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7189    0.8728   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6828   -0.0697   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1257    2.3287   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3479   -0.7494    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 29  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 29  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 22  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 26  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 29  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830426
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-34
-13
-33
-12
-20
-36
-2
-32
-14
-19
-11
-28
-35
-29
-10
-18
-27
-7
-31
-9
-21
-26
-23
-8
-15
-24
-30
-3
-16
-6
-25
-17
-22
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.37
-11 0.09
-12 0.35
-13 0.12
-14 -0.12
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.34
-20 -0.14
-21 -0.15
-22 -0.14
-23 0.19
-24 0.14
-25 0.69
-26 -0.15
-27 -0.15
-28 1.16
-29 0.62
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.37
-37 0.15
-4 -0.34
-41 0.15
-42 0.15
-43 0.37
-5 -0.57
-6 -0.57
-7 -0.55
-8 -0.55
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 10 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-6 11 13 15 16 17 18 rings
-6 19 20 21 23 26 27 rings
-6 9 10 12 14 22 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-44
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.6311
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.721
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18264490770563452592
-10299344 5 17967253079023772440
-11135926 11 18335134259725770047
-11315181 36 18409168805677213993
-11524674 6 16988563524676910191
-11646440 116 17203611493178020544
-11719270 70 18272650113409730406
-11761917 87 15912504415512576878
-11963148 33 18337102389745337518
-11991303 11 15357707425898329586
-12166972 35 18334579074340367004
-13685833 64 18273215296672019464
-13782708 43 18342457083832097531
-14068700 675 18260551108479443516
-14251757 52 10303518517136870298
-14251764 18 18113338613875669548
-14344974 204 17986950941663890031
-15183329 4 18333733502653246113
-15352257 5 18342741788645846630
-15419008 47 17632569419052454736
-15419008 91 18200293469041387280
-15510794 2 17775284936988012158
-1577012 14 17894636941864125964
-18681886 176 18411414037947619376
-18927931 339 18410296939362189231
-21130935 74 18341046325163545162
-21267235 1 18411140250946388009
-21315759 40 17967253074860771452
-21623969 137 17203897348583555862
-2303208 19 17775011180030557084
-23081809 10 17749112179665384508
-23522609 53 17824286850545722092
-23559900 14 18266731558640563057
-249057 3 18409166598449243125
-25025965 108 18201142356891211983
-3004659 81 18334577941096371484
-3383291 50 18272932760401361967
-397830 11 17773864462691628600
-4073 2 18187088390024911939
-4340502 62 15626219105664047828
-504579 68 18113893875647753415
-5104073 3 18271524286322322409
-58083652 198 15410884163398616011
-58902169 19 17458070373597829886
-59682541 35 17917985084708053400
-6441014 3 17684939390170920755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-536.05
-25.89
-2.48
-1.07
-11.26
-0.34
-0.41
-11.73
--0.13
--6.37
--0.05
-2.11
-0.29
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1168.339
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965131.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965131.sdf
deleted file mode 100644
index e92d0c4dd13b16b5776969c5841dafa8029529d4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965131.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-49830595
-  -OEChem-10052115173D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -0.7739   -2.5692   -0.1248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5911   -4.1126    0.0697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1761    2.1012   -0.1063 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1492    1.2127    1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5772    3.0472   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2319    0.2495   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3095    4.3475   -0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2227   -0.3022   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1066    0.5966   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4326    0.3969   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4838    1.9183   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2651   -1.7170   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6683   -0.2744    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2611    0.5622    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4890   -2.3860    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6036    0.0182    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6769   -1.6701    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6758    3.0950   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5258   -0.2360    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9414   -0.2375   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1234   -1.0012   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7856   -0.7457    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2013   -0.7472   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4708   -1.5463   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3948   -0.5876   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6030    0.2780    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6343   -2.1822    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2806   -0.0491    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2565   -0.0313   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4945   -0.9425    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4541   -0.9395   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4479   -2.6404   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7951   -1.2168   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2255   -1.2001    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3184    4.4408   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7692    5.2044   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 18  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 17  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 27  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 32  1  0  0  0  0
- 24 33  1  0  0  0  0
- 24 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830595
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-6
-4
-3
-5
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.04
-11 -0.05
-12 0.18
-13 -0.15
-14 0.54
-15 0.18
-16 0.09
-17 -0.15
-18 0.71
-19 -0.15
-2 -0.18
-20 -0.15
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.14
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.08
-30 0.15
-31 0.15
-35 0.37
-36 0.37
-4 -0.57
-5 -0.57
-6 -0.49
-7 -0.8
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-5 3 8 9 10 11 rings
-6 16 19 20 21 22 23 rings
-6 8 10 12 13 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-19
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.303
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.584
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196911320403803218
-10369192 42 17556839628562080656
-10411042 1 18266179611913150047
-10595046 47 18261398815596999790
-1100329 8 18409450328077542665
-11056379 131 18337956662702448948
-11069576 57 17188955252335953503
-11796584 16 18052538765071785686
-12236239 1 17603869962353934246
-12553582 1 18335692862718412275
-12788726 201 18187925032437438826
-13140716 1 18340485668506342817
-13402501 40 18130792230968793542
-138480 1 15672381726976545661
-14251757 5 18334017176700632998
-14386348 63 17846217739753669342
-14790565 3 17620198633281710241
-14910302 57 18196658402226923294
-14955137 171 18262815076462134971
-15042514 8 18410014321264742667
-15230672 131 17833275216938614302
-15250474 111 18115860811851230618
-15927050 60 17765993897074008277
-17492 89 17979074117824634055
-17804303 29 18341612641996467931
-1813 80 18339363066680579221
-19141452 34 17989204888923623727
-20600515 1 18272385173714302293
-21033648 29 17274525556051741490
-21033650 10 18046653130635033318
-21065201 7 18269266877497106146
-21267235 1 18336551594643698963
-21307412 95 18413102871176991399
-22950370 63 18337678610508412610
-2297311 6 18411143506753001646
-23366157 5 17755018936660978645
-23402539 116 18411415077202844532
-23557571 272 18200314312733263668
-23559900 14 18340480187895892913
-3004659 81 18113617906645231070
-335352 9 18409728465996358013
-4409770 3 18189889825821129925
-5104073 3 18271807977011177138
-5265222 85 18271814549408677990
-59755656 215 18338794511985117799
-59755656 520 17840879472977053752
-602551 16 18411415082025364778
-7970288 3 18337390555648118615
-9709674 26 17975975689630394123
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-479.8
-11.28
-4.17
-1
-13.28
-1.49
-0.16
--8.52
--0.81
--5.29
--0.39
-1.18
-0.01
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1025.067
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965169.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965169.sdf
deleted file mode 100644
index b3ed965ff8c4a9adc85cc76421a134252b923ee9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965169.sdf
+++ /dev/null
@@ -1,225 +0,0 @@
-49830903
-  -OEChem-10052115173D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -5.9295    0.9933    0.1860 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4591   -1.0870   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8096   -1.6650   -0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1431    1.1492    0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2640    0.0600    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7071    0.0619    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6213    1.1001    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7949   -0.7969   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9246    0.5616    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4027    1.2027   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4066   -1.0765    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4968    0.0663    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7974    1.2049   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8014   -1.0744    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9883    0.0687    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0106   -1.0598   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1714    0.2908    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0779   -2.0044   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3654    2.1320    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8835    2.1013   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8961   -1.9771    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3281    2.0996   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3354   -1.9657    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3640    0.4119    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3850   -0.9334   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3818    0.7268   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8605   -1.7235   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830903
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.11
-10 -0.15
-11 -0.15
-12 -0.14
-13 -0.15
-14 -0.15
-15 0.14
-16 0.16
-17 0.42
-18 0.27
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-27 0.15
-3 -0.57
-4 -0.57
-5 -0.2
-6 0.05
-7 -0.15
-8 0.11
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-3 2 3 8 cation
-5 2 5 7 8 9 rings
-6 3 4 8 9 16 17 rings
-6 6 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BF700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.7435
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.653
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18187086143978587712
-10366900 7 13470690360420459326
-10616163 171 18340487871413628614
-11089746 13 17917423237612037785
-11315181 36 17846502551798377128
-11401426 45 18272650151678937093
-12107183 9 17688869735462601336
-12236239 1 18408040723599385014
-12390115 104 17843699772364308601
-13167823 11 18408884048823022194
-13288520 33 18342740723435460558
-13533116 47 17203048461330576742
-13760787 19 18410292518801916651
-14251764 18 18412546518471989075
-15048467 5 18409449180472156317
-15196674 1 18411136982365401948
-15242433 33 18409730655475117290
-17834072 33 18409449219564374204
-18186145 218 17385997403429210466
-18522853 276 18342175570512151416
-19050596 39 18408321103238141954
-19489759 90 16200434650453558635
-200 152 18413386557486280682
-20279233 1 16128660759974011284
-20645477 56 18409728439852286861
-20645477 70 18262798463223074714
-20681677 155 18409165527989250979
-21267235 1 18409738377963536994
-23402539 116 18202277018023701861
-23402655 69 18409166614874121156
-23557571 272 17632020749748896360
-23559900 14 18272926163410132120
-26918003 58 17749112196549634048
-29717793 49 18131636673262884932
-300161 21 18411693287993860377
-3004659 81 18337393743330769774
-335352 9 18411419509656696740
-3545911 37 18411139121348805628
-42 15 18333450941160436222
-4214541 1 18410573993947250509
-42788 4 18410575093258314249
-4463277 17 18410293614050147728
-474 4 17604997099269822404
-5104073 3 18336826489028555128
-542803 24 17312823783846303660
-59755656 215 18272095946463891630
-59755656 520 17022621983472909003
-67856867 119 18265049309701791260
-77779 3 18409167727064987302
-8272917 22 18337111163888275918
-9709674 26 18411143545308195006
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-340.85
-12.64
-1.45
-0.67
-0.45
-0.14
-0.01
--1.82
-0.37
-0.43
--0.06
--0.03
--0.01
--0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-743.742
-
-> <PUBCHEM_SHAPE_VOLUME>
-192.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965170.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965170.sdf
deleted file mode 100644
index 76607fc962e4f551f22a374db1d7bb77586cf38b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965170.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-49830345
-  -OEChem-10052115183D
-
- 64 68  0     1  0  0  0  0  0999 V2000
-   -3.5013    0.1023    1.7240 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4221   -3.0353   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8929   -3.5960    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1222   -0.9371   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5383   -1.7546   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8757   -0.0261   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8762    0.7802    0.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8985    1.8706   -2.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5686    1.8835   -1.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4267    1.1168    0.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6817    0.6878    0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1028    1.0414   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4226    0.7780    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4934    1.0565   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1831    0.6747    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8508    0.7928   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0694   -0.7595   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2756   -1.9868    0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.6864   -0.0541   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2549    0.7875    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8757    1.5958   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8078    0.1565    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1556    1.6015   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6367    1.2777    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7201   -2.4773    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0374   -0.2676    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8630    1.9522    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0359    1.0065    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4279   -0.1582    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2536    2.0617    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3881    0.1702    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9162    0.0666    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1135    0.7398    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9360   -1.2188   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3307    0.1280    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1532   -1.8307   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3505   -1.1574   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4854   -3.0694   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9900   -1.0472   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9035   -0.0545   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0096   -1.7888    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5409   -0.6622   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3584   -0.1966    2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9178    1.8548   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3647    1.9759    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4161   -1.6921    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9715   -2.8022   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5777   -1.1813   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2675    2.7845    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9622   -1.0174   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7140    2.9753    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2527    1.7129   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4601    2.2819   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5031   -2.7389   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7957    1.9950    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8216   -3.8739    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7503    1.6239    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1121    1.7418    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0536   -1.8039   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2602    0.6574    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0975   -2.8299   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5184   -3.3902   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9838   -3.0776   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0410   -3.7829   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 52  1  0  0  0  0
-  9 53  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 57  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 59  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 61  1  0  0  0  0
- 38 62  1  0  0  0  0
- 38 63  1  0  0  0  0
- 38 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830345
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-31
-35
-32
-18
-11
-25
-14
-27
-21
-15
-10
-13
-29
-2
-34
-33
-17
-26
-6
-22
-5
-23
-9
-20
-7
-12
-28
-8
-24
-30
-3
-4
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.08
-10 -0.55
-11 -0.55
-13 0.04
-14 0.05
-15 -0.05
-16 -0.05
-17 0.26
-18 0.28
-19 -0.3
-2 -0.68
-20 0.05
-21 0.41
-22 -0.11
-23 0.16
-24 0.14
-25 0.28
-26 -0.15
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.69
-32 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.08
-38 0.28
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.36
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-54 0.4
-55 0.37
-56 0.4
-57 0.37
-58 0.15
-59 0.15
-6 0.31
-60 0.15
-61 0.15
-7 -0.71
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 9 donor
-3 8 9 21 cation
-5 1 12 13 15 22 rings
-5 6 7 16 19 24 rings
-6 20 26 27 28 29 30 rings
-6 32 33 34 35 36 37 rings
-6 8 12 13 14 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859C900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.321
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 10087633798548045264
-10076449 9 18259703380481667809
-10299344 5 16486968480759983456
-10429389 143 10665223748791657941
-10533779 47 14764359223544470180
-10674148 151 11312055448359269343
-11135926 11 15984811602505578612
-11408170 108 16630252407932991294
-11456790 92 12679178353855245171
-11463208 3 18341896329335867519
-12082328 90 18272086046601469892
-12089408 11 15267050472386645184
-12522641 33 14345797124699038952
-12559415 141 17989214750496161942
-12559415 90 8358261428008742922
-12758862 11 17821733857982197048
-13553643 46 11455883651195293962
-14118638 360 17168420446995204400
-14202775 3 18272655636685308790
-14279260 333 17632578232482989827
-14395042 24 13110969746705182299
-15065858 18 18342452626273599632
-15247644 1 18412545418164867719
-15461852 350 18040150712497874989
-15510794 2 18341896299027763018
-1818759 1 17775283855336637838
-20105231 36 18343864419971579655
-21026386 10 18263934388201687675
-21362267 20 17774715467433661231
-21362267 313 9511195027718418380
-21792961 116 18187367580812510408
-21792965 68 17845659141689504649
-21895431 317 17986111800709375486
-232437 2 18130787846122974048
-24771293 8 14490754499304118692
-306946 40 8502659199068134155
-335352 9 16443062811576014625
-4017518 198 18187083953920619411
-4149490 64 17774718778973693016
-4516262 110 12901543534122700200
-45377200 153 18336261340595950627
-4760202 170 12973891433585052262
-5028188 123 18187081737827841637
-54039377 194 17989484121584436229
-57676310 188 18187079530093845987
-636775 8 18187364355466085431
-6691757 9 16226059855175942153
-9937071 3 17203892942754387366
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-732.51
-44.72
-2.65
-1.53
-49.24
-2.41
-0.41
-45.56
-4.94
--3.03
-0.22
--1.63
--0.69
-3.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1598.006
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965351.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965351.sdf
deleted file mode 100644
index 7a83a0fa86f8b0e163f436f3518e695a880273fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965351.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-49830988
-  -OEChem-10052115183D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-   -0.3458    5.6042    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1274   -0.4800   -0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0283    2.8933   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6205    1.2124   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9004   -1.0734   -0.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4038   -1.6234   -0.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6686   -1.2474   -0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5582   -2.3427   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5927    3.2750    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8699    3.9259   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2706    4.6331    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1135    5.2488   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3359    1.5521   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7071    0.6486   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3621   -0.6635   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8284   -0.0977   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1063    0.5489   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4801   -0.0406   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9054   -1.0579   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6152   -0.6391    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9499   -2.0313   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5089   -2.2300   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8077   -0.5667    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4435   -0.7546    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8206   -3.1202   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9932   -1.6009    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6784   -1.6556    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1848   -2.9324    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9427   -3.2493    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6546   -2.9333    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3356    0.7979    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1911    3.3309    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3353    2.5432    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1518    3.6453   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7861    4.0405   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1335    4.5791    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6328    4.9745    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7753    6.0459   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7409    5.1981   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7253    0.9735   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1202    1.0343    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8764    1.2985   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4574   -0.5378   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2274    0.7587   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1494   -2.5867   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8731    0.4031    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1851   -3.2675   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7781    0.1044    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4505   -4.1207   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5502   -1.3129    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7430   -1.5231    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8626   -3.7802    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6539   -4.2740    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9385   -3.6999    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3862    0.8892    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7791    1.5599    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2547    1.0134    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 22  2  3  0  0  0
-  8 19  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 26  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830988
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-29
-46
-68
-67
-47
-49
-52
-83
-64
-38
-89
-87
-63
-41
-22
-58
-76
-53
-40
-74
-69
-88
-26
-70
-35
-92
-57
-50
-18
-37
-81
-43
-48
-95
-94
-66
-60
-12
-72
-82
-23
-59
-44
-21
-79
-86
-62
-80
-54
-42
-71
-11
-28
-73
-20
-9
-55
-90
-65
-77
-19
-51
-34
-36
-33
-5
-85
-25
-56
-30
-78
-93
-39
-16
-84
-31
-75
-24
-27
-45
-8
-32
-91
-17
-13
-15
-6
-14
-10
-3
-2
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.37
-11 0.28
-12 0.28
-13 0.41
-14 -0.15
-15 0.41
-16 0.7
-17 0.28
-18 0.14
-19 0.17
-2 -0.36
-20 -0.15
-21 0.09
-22 0.3
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.84
-30 -0.15
-31 0.14
-4 -0.62
-40 0.15
-45 0.4
-46 0.15
-47 0.06
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.46
-7 -0.49
-8 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 3 4 13 cation
-3 4 5 16 cation
-6 1 3 9 10 11 12 rings
-6 21 23 24 25 27 28 rings
-6 4 5 13 14 15 16 rings
-6 8 19 20 26 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6369
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.886
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411985771198643276
-11136131 41 17907856554638364121
-11331351 85 18271800233485640009
-11456790 92 18337123323963636411
-12107183 9 18342181106994307223
-12516196 113 18411419531221697430
-13004483 165 18341894108536296452
-13540713 5 18188787033381444644
-13590594 115 18411149047641199897
-13782708 43 17894910788916310295
-14028597 1 18041559131280424050
-14394314 77 18339919415660007446
-14849402 71 18194691595036846005
-15021287 119 18130504245338322031
-15131766 46 15050579765813793274
-15347590 135 18336249229304328834
-16990366 60 18336543914967769947
-16992752 21 18411147913906516302
-16993427 108 18335408067663793514
-19301679 30 18339925909819669678
-23559900 14 18196934581809702891
-24771293 8 17844798377726941862
-27425 322 12247390233822986740
-3103668 31 18263649472665431549
-3504750 166 18192990418335618706
-3886686 26 17547288900879382146
-5219985 9 18408603681963425606
-6086070 43 18337371826328852095
-6697151 62 18268977851809874167
-9962374 69 18199464553939722623
-9981440 41 17473550144920098080
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.34
-21.71
-6.53
-1.18
-8.28
-11.86
--0.3
--29.42
--6.46
-0.68
--1.39
--1.82
-0.08
--2.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1272.766
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965387.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965387.sdf
deleted file mode 100644
index 3291a5d5734562ff049ac11d6b46122dc6a364bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965387.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-49830674
-  -OEChem-10052115183D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   11.2782    0.1392    0.1487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8808    1.1874    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4358   -1.1809   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2081    1.7780   -1.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9456   -2.0011   -0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2036    1.9774   -2.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8370    1.8598   -2.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9496    1.0391    0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1501    0.3670    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4098    1.4355   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7990    1.4496   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6768    1.1274    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5165    1.1696    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8804   -0.0780    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8185   -0.7716   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5101    0.3095    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2340    1.1047    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3770    0.8433    1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1111    1.7682   -1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7726    0.8646    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4392   -0.0771    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4873    2.2647    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6693   -2.0577   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3069   -3.2331    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5548    1.0610    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8335   -0.0989    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8817    2.2428    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2088   -3.3451   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2448   -4.0888   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8112   -0.0473    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3160   -0.4057    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5752    0.1800    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2056   -1.7538   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7241   -0.5825   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3545   -2.5164   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6138   -1.9308   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3774   -0.7322    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4977    0.8219    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8110   -1.1141   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4220   -0.1104   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9256   -0.6006    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6374    0.8375    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8380    0.6066    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2529    0.6620    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1580    1.8806   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1093   -0.9893    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0219    3.1945    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1984   -1.1905   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2827   -3.3985    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2793   -1.0514   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4310    3.1542    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6509    2.1012   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0050    1.7023   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2342   -3.7080   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2205   -5.1340    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4046    1.9224    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3118    1.3407    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6601    1.2316    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2697   -2.2801   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2700   -3.5663   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5003   -2.5373   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 52  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830674
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-60
-37
-25
-77
-97
-107
-84
-131
-125
-74
-68
-64
-105
-115
-118
-138
-127
-124
-48
-79
-93
-99
-136
-132
-65
-69
-133
-29
-130
-53
-126
-95
-33
-144
-112
-148
-1
-129
-88
-73
-38
-70
-89
-111
-50
-141
-75
-86
-52
-62
-59
-66
-45
-140
-76
-39
-36
-146
-35
-23
-109
-117
-134
-128
-61
-12
-71
-122
-26
-49
-82
-110
-56
-27
-147
-96
-67
-101
-54
-119
-123
-31
-113
-143
-17
-30
-104
-72
-87
-100
-80
-63
-47
-114
-142
-145
-90
-108
-92
-85
-81
-7
-102
-55
-19
-103
-15
-137
-57
-116
-24
-14
-43
-42
-98
-139
-120
-46
-20
-3
-11
-83
-21
-78
-32
-91
-5
-4
-121
-44
-16
-94
-22
-28
-135
-10
-34
-13
-9
-58
-51
-41
-8
-40
-106
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.18
-11 -0.15
-13 0.08
-15 0.26
-16 0.28
-18 -0.15
-19 0.37
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.3
-24 -0.3
-25 0.12
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.69
-31 0.12
-32 -0.15
-33 -0.15
-34 0.18
-35 -0.15
-36 -0.15
-4 0.3
-43 0.15
-44 0.15
-45 0.27
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-54 0.15
-55 0.15
-56 0.37
-57 0.37
-58 0.15
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-7 -0.88
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 19 cation
-5 4 6 10 11 19 rings
-5 5 23 24 28 29 rings
-6 10 11 12 13 18 20 rings
-6 17 21 22 25 26 27 rings
-6 31 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-124
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6787
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.113
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18333734602613539568
-10299344 5 16845286108953858944
-11061554 47 11458426869283197190
-11135609 99 18201720699568246567
-11477941 20 16805600352791981253
-11621639 254 14056988396646296143
-12082328 90 18131069303730177752
-12104220 1 17917714578698216665
-13383668 251 18339912831707440296
-13782708 43 18334006220334208113
-13974486 27 17267242215195586687
-14118638 360 16443340928294553632
-14178184 131 17846492690306390631
-15461852 350 18113898256498532038
-17324776 126 16911696834399879743
-18603816 31 18409735075787931659
-18608769 82 18413388730929967854
-18643901 69 18260830401828070759
-19246450 95 16702027457241330945
-2026 5 18188772739414207426
-21362267 20 18343301470636499710
-21867018 265 18040995163235124214
-22899556 56 17203067248746482427
-23729398 52 18128532868335567680
-4339292 15 18113333133001657954
-437795 83 12540687107499373343
-44280117 145 18334013895361599437
-45377200 153 18411138056672508546
-4625314 4 18409166627743718365
-504579 68 15719395040499555792
-54039377 194 18343300396350181102
-54583773 228 18338802329716698300
-58260988 114 18343025527882315859
-6201320 82 11530753748241938702
-6691757 9 14476954589046691877
-9962374 69 18408042936225324808
-999808 66 18130783473292587119
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-701.11
-33.89
-3.38
-1.52
-75.87
-3.5
-0.75
-26
--1.82
--6.19
-0.66
--2.71
--1.16
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1534.053
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965423.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965423.sdf
deleted file mode 100644
index b40ce359506ea2a3bf7d7163571b4f0532d736a7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965423.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-24952854
-  -OEChem-10052115183D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -5.4338    1.4243   -1.0107 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6575   -5.1829    1.0783 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0096    1.2722   -0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9690    1.4168   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1967    2.6620    1.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6873   -0.6963   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1631    2.0932   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3822    0.4597   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9899   -1.0244   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7415    1.4004    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8846    2.2727    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5986    1.2046    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5189    0.8452   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8915    0.6617    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8427    2.0442    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6494   -1.6811   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3787   -1.7846   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4866    2.0777    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7514    2.6231    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3587   -0.6409   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9977    0.5609   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5820   -1.8111    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2566    2.7525   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5328    2.9404   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0131   -1.9822    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3946   -2.7794   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2566   -3.1212    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6381   -3.9184   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0692   -4.0893    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4506    0.5360   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8690    0.8993   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9126   -1.1501   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4151    0.2143   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7401   -1.5907   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3078   -1.2267    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4014   -2.7471   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4604   -1.7509   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0801   -2.8362   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8834   -1.3538   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3600    2.3455    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8284    3.2990    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5155    3.5185   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7916    2.6641    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6135    1.5918   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9940    3.9005   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1532   -1.2446    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8290   -2.6609   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1855   -3.2553    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4909   -4.6719   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 43  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 20  2  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24952854
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-10
-15
-7
-8
-14
-3
-13
-9
-12
-4
-5
-2
-6
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.16
-10 -0.15
-11 0.23
-12 0.05
-13 -0.15
-14 -0.2
-15 0.27
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.17
-21 0.24
-22 0.05
-23 -0.18
-24 -0.05
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 0.05
-33 0.15
-4 0.33
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-6 -0.57
-7 -0.88
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 7 donor
-3 4 6 21 cation
-3 9 16 17 hydrophobe
-4 3 5 7 15 cation
-5 1 4 21 23 24 rings
-5 3 5 10 11 15 rings
-5 4 6 14 20 21 rings
-6 10 11 12 13 18 19 rings
-6 22 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017CC01600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.9019
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.032
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18268710502633024696
-107951 10 18410290358659986623
-1100329 8 18339071584641455426
-11370993 70 18408319994994395380
-11582403 64 16335758250838821057
-12035759 4 17910961236277385281
-12156800 1 14350558898319671710
-12788726 201 17463424063306885267
-13140716 1 18339936912992261737
-13402501 40 18055077828596712702
-13617811 41 18114744962357258173
-140371 6 18201444739219898616
-14114211 68 17828519914414021143
-14251757 17 18344149193730879037
-14931854 50 18196104235170327918
-14955137 171 17115798713980277105
-15463212 79 17968925530372405145
-19591789 44 18410853274675714467
-21133410 230 17536640362281279779
-22393880 68 18339917100957257805
-23366157 5 17826220806046987113
-23559900 14 18272932730710818732
-3298306 158 18264487295866137087
-508706 21 18124038090116419478
-5265222 85 18334585663436767292
-5309563 4 16968580175156121730
-57527295 17 17774995787264030557
-6669772 16 18412256229368078590
-81228 2 17761771072206119995
-9709674 26 18270684302060839084
-9925002 15 16827282433896157178
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-568.48
-8.47
-5.57
-1.74
-2.97
-6.14
--0.24
--6.94
--4.68
--1.35
-2.26
--1.27
-0.48
-1.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.788
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965495.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965495.sdf
deleted file mode 100644
index 3aad90bef1190a7fb58a454a25653026500337e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965495.sdf
+++ /dev/null
@@ -1,216 +0,0 @@
-49830938
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -2.5578    2.1877    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4258    1.1543   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0029   -1.2340   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2117   -3.6212   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2547    0.4558    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1425   -0.3723    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2389    1.8233    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6320    0.0775   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2210    0.0904    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5444   -1.7123    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1747    2.8438   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9148   -2.0690    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8810    0.3147   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8818    0.3147    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2019    0.7632   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2025    0.7631    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8626    0.9873   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4260   -2.7671   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9399    3.1252   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4507    2.7661   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5968    3.8555   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4521    2.7666    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1965   -3.1220   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3804    0.1454   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3818    0.1453    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7157    0.9381   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7170    0.9380    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8909    1.3367   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 18  3  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830938
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 0.3
-10 0.07
-11 0.18
-12 0.16
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.48
-19 0.27
-2 -0.71
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.57
-4 -0.56
-7 -0.33
-8 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 donor
-1 3 acceptor
-1 4 acceptor
-3 2 3 8 cation
-5 1 2 5 7 8 rings
-6 3 5 6 8 10 12 rings
-6 9 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.4605
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18338516326889532293
-11132069 177 18410009948714131529
-11578080 2 12205859260948065900
-11640471 11 17387145367089715372
-11680986 33 18192714436564005491
-11725454 13 16770941577283506666
-12173636 292 18410570729788189988
-12236239 1 17676482895557843752
-12553582 1 17689724485747936966
-13027679 85 16970824789446575556
-13140716 1 18122067499160050267
-13538477 17 18114457980662494776
-14614273 12 18261103050536361541
-14790565 3 18265915712037722561
-15309172 13 18410865381571265617
-15375462 175 18338240474019847962
-16752209 62 18337104691208705847
-16945 1 18338516451659991623
-18186145 218 17988374710267760304
-193761 8 18194682562314323399
-19868273 325 18336828718090402037
-20028762 73 17624709238228048743
-20510252 161 18270686483777715912
-20739085 24 17833579815839554353
-20905425 154 18198628735121088822
-21501502 16 18268426833080408787
-22802520 49 18058747822369083852
-23184049 29 17617373326283893222
-2334 1 18338517431039103183
-23366157 5 17970351420991956922
-23402539 116 18270671099431500622
-23419403 2 16685931465698038802
-23557571 272 18055926630710767364
-23559900 14 18272094890413438124
-23598294 1 18263638623155138976
-2748010 2 18265621970517655479
-350125 39 17762064241941427649
-43471831 8 18408318882561273618
-589210 1 18123467181097845027
-7364860 26 18125156026752896834
-77492 1 17676201424802214892
-81228 2 17910109453778566770
-90525 40 18334013925579227382
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-350.51
-5.29
-3.21
-0.94
-1.71
-1.85
-0
--1.81
-0
--1.17
-0
-0.88
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-785.255
-
-> <PUBCHEM_SHAPE_VOLUME>
-181.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965507.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965507.sdf
deleted file mode 100644
index 7e9533587ea5d2a5c1846558c433c53771caa424..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965507.sdf
+++ /dev/null
@@ -1,378 +0,0 @@
-16122934
-  -OEChem-10052115183D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    7.1030    1.2618   -1.6504 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4709    1.7526    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7905   -0.6017   -1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5950    0.5393   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8777    0.6121    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1623    0.2907    0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0591   -0.9797   -0.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6931   -2.2139    1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5183   -1.5128    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9673    0.8854   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8297   -0.2099    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2049    0.5568   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0299   -0.1133   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6451    1.1152    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5093    0.5928    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5339    1.7552   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6924   -1.3143    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3355   -0.0801   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7499    1.2114    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0325   -0.0619   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6180    1.2296    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4548   -0.1093    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8273   -0.1434    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5531    0.2501    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9344    0.0321   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5950   -0.8510   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9853   -0.8907   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8691   -1.2444   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8027   -1.9936    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0213    0.2353    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8553    0.0338   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1058    2.6588   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6981   -0.5924   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3694    1.7267    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6562   -0.5770   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9771    1.7435    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1486    1.1093    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4287    0.8344    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1275    0.8324    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7853   -1.1650   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9728   -1.2017   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9936   -1.8261   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5913   -2.7302    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8226   -0.5039    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3996    1.2106    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7741    0.2886    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7387   -0.8750    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4629   -2.3256    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 25  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 29  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 17  1  0  0  0  0
-  9 47  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 38  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 43  1  0  0  0  0
- 30 44  1  0  0  0  0
- 30 45  1  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16122934
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-25
-34
-41
-26
-63
-50
-61
-67
-40
-57
-32
-55
-10
-60
-9
-59
-69
-13
-42
-16
-66
-20
-45
-62
-29
-58
-35
-54
-11
-31
-27
-38
-18
-64
-72
-39
-53
-7
-68
-56
-8
-43
-17
-70
-48
-30
-51
-12
-19
-24
-65
-3
-71
-52
-6
-28
-14
-47
-22
-15
-37
-49
-21
-46
-33
-4
-23
-5
-36
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.09
-12 0.12
-13 0.3
-14 0.72
-15 0.12
-16 -0.11
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 -0.15
-25 0.69
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.47
-3 -0.57
-30 0.14
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.37
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-47 0.4
-48 0.4
-5 -0.55
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 9 cation
-1 9 donor
-3 7 8 29 cation
-5 1 10 11 13 16 rings
-6 12 15 18 19 20 21 rings
-6 22 23 24 26 27 28 rings
-6 7 8 11 13 17 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00F6043600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.5959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15410888583141463378
-10299344 5 18411982464305816687
-10533779 47 14333141805576141175
-11135926 11 17203603766964450301
-11315181 36 14273449285666837437
-11386260 185 17095527331177929724
-11607047 74 18060137700822586560
-11719270 70 17060341833406394847
-12082328 90 17821728322022039997
-12089408 11 18273216417874722693
-12592606 108 18272086114993606743
-12758862 56 17203607121138858787
-12838862 33 16128651917543866013
-13692114 37 16845567647548322542
-14118638 360 14490460963975045661
-14251764 18 18413671318498010263
-14251764 46 18040718082078359532
-14344974 52 14779558910978350638
-150020 25 16660648444540584027
-15065858 18 13398633836673302709
-15131766 46 17555723657570216385
-15183329 4 18186516600954916043
-15198563 99 16733257950518841549
-15301273 46 17022900151424787719
-15328684 2 18129665175746865155
-15419008 47 16443056227771154173
-15461852 350 14201403794435312361
-15510794 2 16805327712088062408
-15849732 13 16370725950448898807
-1754908 1 13901907838898249671
-1818759 1 18411704279279823267
-19301679 30 17774165570559954318
-20105231 36 16588025715085997651
-2026 5 18190173491258061410
-20771845 140 17632007556353467070
-21150785 3 13479134588193986859
-21360442 33 16661194846887211530
-21360442 67 16950566593027686218
-21781051 124 17775007933273067590
-21792934 111 14908181941163191321
-22224240 67 13039188108869146421
-22956985 138 17556311566585676958
-23522609 53 18125752095574567928
-23576562 1 14996860934536631615
-24893992 56 17561080346252088723
-249057 3 16950568817646132095
-2835820 82 18262516962614295298
-3383291 50 16486972925434100175
-34797466 226 16805604793809250684
-3633792 109 17530964661482558720
-397638 26 15697996362474808895
-439807 62 18409449180988835298
-44389302 135 17845931832677470270
-4516262 110 17970641899138369588
-45377200 153 17531253924274383875
-5219985 9 18272370875916107433
-5283156 175 18412546504722196617
-5470011 282 17895198839202471564
-59520647 119 17822016462371997427
-60111433 81 10882562030839528926
-6081469 158 18040996237018996580
-6126387 218 13110968613914574387
-636783 117 16009855127918013130
-67123 10 9871746884977691561
-68570916 9 12534762998936051825
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.61
-33.93
-1.62
-1.4
-43.51
-0.41
--0.08
-10.8
--2.22
--3.96
-0.23
-0.16
--0.01
--2.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1263.971
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965570.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965570.sdf
deleted file mode 100644
index a0d008a79642ea8cce057d5bbdd163a9f77d2c1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965570.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-18451197
-  -OEChem-10052115183D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -4.4763    1.9534    0.1393 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9494   -0.3352    2.0024 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1026    0.2668    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1338    0.3310   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1287   -2.4981   -0.2147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7939   -2.2965    0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3295    0.1800    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5991    0.0208    0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2100   -0.3000    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2341    0.7302    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4956    0.2369   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6102   -0.5832   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8082    0.5888    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0628   -1.6921   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7854    1.9888    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9336   -0.0516   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3505   -1.9395   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0288    0.6277   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2659    0.4139    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9502    0.3171    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4079    0.4919   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1131    0.2780    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4726    0.8698   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9647   -0.3883    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7947    1.0302   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3386    0.1917   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8625   -0.0259   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0203   -0.2056    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9487    0.1075   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2645   -0.2517    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1929    0.0614   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3508   -0.1182   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2834    2.9359    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1506   -2.6561   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3793    0.7621   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9046    0.3800    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9868    0.5323   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5220    0.1416    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9695    1.3561   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0530   -1.0425    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7431   -3.3036    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9454   -1.7787    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6494    0.0555    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6061    1.6182   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6189   -0.0837    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1019    0.2496   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1658   -0.3916    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2616    0.1653   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3195   -0.1541   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 44  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 48  1  0  0  0  0
- 32 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451197
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-17
-18
-33
-34
-40
-12
-24
-38
-22
-29
-32
-3
-21
-23
-8
-27
-36
-16
-9
-31
-15
-30
-13
-7
-37
-35
-10
-5
-11
-19
-26
-14
-39
-25
-20
-2
-6
-28
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 -0.05
-11 0.04
-12 0.05
-13 0.05
-14 0.41
-15 -0.11
-16 -0.05
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.12
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.01
-25 -0.01
-26 0.69
-27 0.12
-28 0.19
-29 -0.15
-3 -0.28
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.4
-42 0.4
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 6 14 cation
-5 1 9 10 11 15 rings
-5 3 16 23 24 25 rings
-6 13 18 19 20 21 22 rings
-6 27 28 29 30 31 32 rings
-6 5 9 11 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198AFD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.2167
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18202283598330558065
-10299344 5 17967531277056578226
-10369192 42 14562522977887944179
-106641 1 12175619577469390492
-10674148 151 18409444808253212050
-11315181 36 18333455352308432489
-12089408 11 17676486150678720088
-12236239 1 17676481753560688913
-12643181 29 18059855091088059271
-12741549 16 16128657444892639393
-12758862 11 18130503123507514171
-13885169 127 17203333282181516481
-14040221 8 18342183245397942664
-14118638 360 18339644430140945930
-14251764 46 18410855455833207501
-14294032 229 18189333477317357997
-150020 25 18060419123462559024
-15183329 4 18113902667720088450
-15247644 1 17418373606364060343
-15419008 47 17632290164721399184
-15419008 91 17988345015513502576
-15510794 2 17418092147939158534
-16087824 20 18336542717463691613
-16728433 281 18044930170071983901
-18603816 31 15051721015738806877
-19841028 212 17846224294043166422
-20105231 36 18334862740609833067
-20609170 92 18264203618003578085
-21150785 3 17748827414479753680
-21360443 120 17967812726137528355
-21792934 111 16272204189714666840
-21792961 116 17704075062199383176
-22224240 67 14189575243378889348
-232437 2 17240203235654939251
-23559900 14 18128809919305233921
-249057 3 18410293635614746076
-3092352 35 17095240332398476779
-335352 9 18410568497269865559
-4017518 198 17917991681673163639
-4325135 7 18186519899690213956
-4625314 4 18201154450890369172
-504579 68 18113622291880543908
-5283156 175 18186799167391370594
-54039377 194 18114470058696373211
-58902169 19 17749112231590017262
-59521270 166 18336263453793206309
-6126387 218 15339124524643760555
-636775 8 18187650250196479979
-6691757 9 18411147931060096275
-67123 10 16008751312062845025
-9663363 56 16988841675200915224
-9962374 69 15482377717226242032
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-623.46
-32.54
-1.54
-1.42
-36.23
-0.58
--0.03
-1.5
-9.78
--3.34
--0.03
-2.54
--0.16
-0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1389.056
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965589.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965589.sdf
deleted file mode 100644
index ffe7df615cd4b2afbb015d06b3d3be0803cdb10a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965589.sdf
+++ /dev/null
@@ -1,406 +0,0 @@
-16050452
-  -OEChem-10052115183D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -0.2192    1.5511   -2.0823 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5623    5.8381   -0.1169 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5269   -2.3974   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4948   -0.7764    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1516   -0.6662    0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3534   -0.4472    2.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8864   -1.7068    0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9964   -0.0640   -0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6904   -3.6308   -0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0140   -1.0791   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9209    0.0627   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4736   -0.2292   -2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5666   -0.9701   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2730   -0.6224    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0083   -0.5153    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1928   -0.5631    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8960    0.4349   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9573   -1.3524   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0507   -0.3291    2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1678   -0.3033    3.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5509    1.8253   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8703   -2.3785   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6986   -3.0305    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5908   -3.9330    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7123    2.3443   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0540    2.6680    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0405   -1.9888   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3787    3.6988   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7205    4.0223    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8828    4.5378   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9528   -0.1499   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5263    0.9548   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7805    0.4644   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2067   -0.6375   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0807   -0.1313   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0328   -1.8820   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1314   -2.9848   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3361   -0.7600    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9808   -0.2093    3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2262   -0.1615    4.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8500   -3.2968    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4755   -4.9814    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7082    2.2827    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6816   -1.5241   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6392   -2.8679   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6691   -1.2742   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2737    4.1001   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1125    4.6759    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16050452
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-85
-126
-15
-37
-110
-34
-108
-23
-17
-119
-45
-43
-28
-75
-111
-51
-125
-46
-42
-19
-10
-82
-87
-9
-25
-80
-86
-20
-27
-22
-48
-12
-84
-44
-73
-122
-41
-103
-109
-76
-77
-101
-66
-89
-95
-62
-65
-112
-104
-94
-107
-98
-123
-35
-16
-13
-40
-121
-90
-57
-33
-78
-106
-83
-105
-69
-14
-92
-56
-99
-36
-60
-114
-100
-47
-67
-81
-59
-52
-113
-64
-32
-61
-70
-58
-71
-4
-117
-38
-124
-120
-50
-21
-49
-91
-96
-39
-74
-26
-7
-63
-118
-53
-55
-29
-116
-31
-97
-88
-30
-2
-54
-93
-24
-68
-8
-115
-79
-6
-3
-11
-72
-5
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 0.05
-11 -0.2
-12 -0.2
-13 0.46
-14 0.72
-15 0.36
-16 -0.2
-17 0.17
-18 0.1
-19 -0.15
-2 -0.19
-20 0.16
-21 0.05
-22 0.47
-23 -0.18
-24 0.02
-25 0.19
-26 -0.15
-27 0.06
-28 -0.15
-29 -0.15
-3 -0.55
-30 0.19
-31 0.1
-32 0.1
-33 0.1
-34 0.1
-37 0.4
-38 0.4
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-47 0.15
-48 0.15
-5 -0.62
-6 -0.62
-7 0.33
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 9 acceptor
-3 7 8 18 cation
-4 4 5 6 14 cation
-5 7 8 16 17 18 rings
-6 21 25 26 28 29 30 rings
-6 5 6 14 15 19 20 rings
-6 7 9 18 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00F4E91400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.084
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.94
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17769102241661699281
-11049842 53 17834098755041534762
-11445158 3 16687720409618765786
-11477941 20 18339939207285909796
-11488393 25 17183073977175741170
-11607047 141 17762644054654508627
-11607047 403 17405180347283622201
-12788726 201 18261385616218545747
-131258 43 17771355449970981909
-13757389 114 18270132205928027349
-13761468 95 17318744452694676788
-14022347 108 18265592425401262115
-14713325 29 18118143397457321378
-14910302 57 18272645706657233378
-14950920 106 9582661002912263078
-14955137 171 18336278928718505987
-151778 21 17328868695048418488
-15324884 4 17914587666144374955
-15463212 79 18190747427504898778
-15475509 8 18343014506975336567
-15664445 248 18121482803185894186
-15842332 3 17752192908299099770
-16991981 162 18196673812696610024
-20600515 1 18123157304024418475
-20642791 239 17603861256328573021
-20693207 138 17846208947881807186
-21033650 10 18190191101066183834
-21120745 212 18340781402284093037
-21756936 100 17388561327871167552
-22907989 373 18191851358416567783
-23557571 272 18268690848914581608
-23559900 14 18123460846469820863
-24893989 43 16326448643084540877
-312425 83 18122363298100801438
-350125 39 17331933060236147313
-3610482 184 17825984479909021486
-4280585 95 18265604558646741610
-531348 171 18192730947125472118
-621550 5 17917993922785527506
-6786 2 17622740712727974569
-7399639 24 18058434573831076336
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-567.08
-9.32
-5.92
-2.4
-14.78
-8.23
-1.62
--9.71
--7.39
--6.38
--1.14
-1.65
--0.41
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1260.344
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965631.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965631.sdf
deleted file mode 100644
index 2142015811691059331ec4fe1cf93922f5d316dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965631.sdf
+++ /dev/null
@@ -1,401 +0,0 @@
-49830468
-  -OEChem-10052115183D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    5.7463    0.6494    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4779   -0.6917   -0.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6027   -3.0132    0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4255    0.4131    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2207   -1.8206    0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5854    3.2658   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8118   -2.4356    0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8950   -1.7731   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9701   -1.5840    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2506   -2.9408    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3539   -2.1492   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6447   -1.1714   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2243   -0.9535    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7162   -1.7498   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2703   -3.9317    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0442   -3.5053   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4272    0.2370   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1198   -0.6317   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0174    1.1759   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4006    2.6297    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6347    1.1330    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0241    0.7308    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5562    2.4892   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5986    4.6974    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6497    3.0611   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5699    1.5991    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1019    3.3575    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1088    2.9124    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4212   -0.1117   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5131   -4.9843    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8220   -4.2631   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2212   -0.3444   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9240    0.7967   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1649   -3.8452    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5941    0.1647   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5781    0.9561    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2220    2.9691    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4996    2.8584   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3971   -0.2880    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7709    2.8482   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5043    5.1690   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7272    5.2172   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6137    4.8573    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5633    3.5088   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6911    1.9956   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7917    3.5036   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3547    1.2529    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7426    4.3801    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5337    3.5886    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830468
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-87
-70
-88
-79
-67
-34
-93
-51
-84
-20
-29
-16
-42
-107
-119
-95
-10
-73
-52
-57
-68
-108
-105
-111
-80
-71
-40
-94
-74
-49
-85
-114
-96
-37
-55
-23
-81
-45
-50
-35
-48
-62
-15
-92
-33
-75
-98
-86
-77
-61
-5
-110
-65
-76
-113
-118
-115
-38
-104
-109
-63
-106
-17
-26
-78
-58
-21
-90
-69
-103
-47
-100
-22
-2
-116
-53
-117
-18
-36
-44
-83
-4
-54
-41
-9
-60
-27
-99
-31
-28
-24
-64
-82
-19
-91
-101
-66
-14
-56
-72
-3
-39
-30
-89
-46
-12
-6
-25
-97
-32
-59
-112
-13
-11
-43
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 0.31
-20 0.33
-21 0.57
-22 -0.15
-23 -0.15
-24 0.27
-25 0.27
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-34 0.27
-35 0.15
-36 0.37
-39 0.15
-4 -0.49
-40 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-6 -0.81
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 3 donor
-1 4 donor
-1 6 cation
-5 2 7 8 14 18 rings
-5 3 5 9 10 13 rings
-6 19 22 23 26 27 28 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.7992
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18409737291189878340
-10429389 16 11815614130529455187
-11070050 100 17022902294297191930
-11135609 201 18339927129494669827
-11408170 253 17470179514700207564
-11479125 193 18410860966567016817
-1200032 147 18187088382110489784
-12107183 9 18116972538834825906
-12390115 104 18337677532550918326
-12422481 6 17240470421323085556
-12788726 201 17202766978022388585
-13398642 44 18187659023733419789
-13885169 86 18411703166851476217
-13944108 23 18267591217471112076
-14026016 13 18342465871868845177
-14251764 75 18411703200815536641
-14347329 18 18340197600485840384
-14429114 114 18340198695444349209
-14664723 55 18043538420284241124
-14790565 3 18410854403867212188
-14849402 71 18264489486262982986
-15081414 286 18051688837265135447
-15142526 21 18261110742944569387
-16728433 281 17974018542334067108
-16760501 71 18410294666886678617
-16993089 31 12895064181247052269
-1768 23 17559971922203184105
-18393751 57 18261117344915574747
-19302320 297 18124036719932175041
-19438510 23 18187643665193756240
-20058555 10 18409727374590010909
-20691028 202 18271240505201439425
-21307412 95 9582148711143114586
-23569914 152 17772498741319174092
-245318 6 18187939399135062820
-2748736 6 18339630235248126312
-437795 171 18262227833541808661
-437795 96 17753603547590725277
-5047190 36 17823426070269331628
-5104073 3 18186796959446683595
-5223283 242 17699312983214611742
-5364581 5 18335990792463855529
-53794403 172 18339647745934858446
-550186 72 18050001400786611423
-57724786 102 18340202999075062631
-5951187 136 18200605713342115454
-6034566 193 18337400447067733321
-6058803 2 18269533019135758503
-636775 72 17836641195698705168
-7970288 3 7890730950479277028
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-535.49
-17.78
-6.14
-1.09
-6.2
-2.29
-0.22
-23.92
--2.15
--7.08
--0.42
-0.74
-0.6
--2.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1167.078
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965660.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965660.sdf
deleted file mode 100644
index 67554f70eeff06654ba2aa513bda54e3f5da7fac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965660.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-24809803
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -1.9717    0.2862   -2.6064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9328    2.4017    0.3467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5588   -2.5806    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5078    0.3193    0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0864    1.2327    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8503   -4.1103    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4716    0.8909    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5649    3.0548    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6710   -0.3796    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3655   -1.7226    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5611   -0.5574    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9496    0.2959    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0468   -1.8351    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9318   -0.1076    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6203    0.6409   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5108    0.6021    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3234   -2.7920    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9835   -1.0008    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8521    1.2921   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7425    1.2532    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4132    1.5981    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2437   -0.4390    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3643    1.6572    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5883    1.3275    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6252   -2.7488    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0029    0.3407    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8640   -2.0763    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3774    1.5623   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1677    1.4854    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1322   -1.0612    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1358   -4.3466    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5008   -4.8891    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7644    3.6717    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5064    3.4218    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 26  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 22 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24809803
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-76
-62
-55
-77
-15
-7
-58
-78
-27
-75
-44
-28
-4
-65
-67
-9
-72
-74
-29
-35
-73
-56
-3
-61
-42
-2
-32
-16
-33
-8
-47
-31
-38
-36
-34
-10
-51
-26
-57
-63
-25
-71
-6
-22
-45
-5
-70
-39
-30
-49
-21
-53
-18
-12
-17
-64
-54
-40
-37
-59
-11
-52
-41
-60
-43
-24
-48
-68
-69
-66
-23
-50
-46
-20
-19
-14
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.09
-11 -0.2
-12 0.05
-13 -0.15
-14 0.36
-15 0.18
-16 -0.15
-17 0.72
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.18
-22 0.16
-23 0.72
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.37
-32 0.37
-33 0.4
-34 0.4
-4 0.03
-5 -0.62
-6 -0.8
-7 -0.62
-8 -0.9
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 8 donor
-4 5 7 8 23 cation
-5 4 9 10 11 13 rings
-6 12 15 16 19 20 21 rings
-6 5 7 14 18 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-017A914B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.8661
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10493431 412 18409451367164190093
-11405975 8 18408881867649373850
-11582403 64 15940579323577563967
-11796584 16 13326558640994551357
-12107183 9 18336256831185777178
-12173636 292 18412546526291829447
-12236239 1 17774153497079928357
-12390115 104 18339658813775377843
-12516196 113 9294992562331115129
-12633257 1 18336537258068757928
-12788726 201 18125421253884852679
-12969540 114 18261096449097768213
-13140716 1 18407759248870938850
-13583140 156 16516231986078701724
-13994607 96 17988933300966623777
-14142880 1 18261670484604360311
-14787075 74 18201718466691745955
-14790565 3 18340493253150133881
-15342168 16 18410014316848852565
-17834072 32 18410012139168265720
-17980427 23 17313682511597728509
-1813 80 7853281098841957627
-19784866 140 11023822847456546605
-204376 136 18410013195951890139
-20645477 56 18259703393687790614
-21033648 144 18339067290106682900
-21033648 29 18041826347108467764
-21033650 10 16915407453861233176
-21049683 118 18265872770542566099
-21236236 1 18411981395070430755
-21756936 100 18272929423057908601
-22079108 93 18413109459540154697
-22122407 14 18270131102042785897
-22224240 67 18261679186703954793
-23227448 37 18411420652081113004
-23419403 2 13263247778125550391
-23558518 356 18044096984753863802
-23559900 14 18343866607191367834
-23845131 108 18261395503898347995
-335352 9 18339364068230950718
-350125 39 18266745873022066993
-4214541 1 18338517542824278010
-4340502 62 18339370660942192955
-469060 322 16733258062404410679
-474 4 18271244911177806755
-5104073 3 18261948657130944648
-59755656 520 18409728435024667159
-621550 34 17897729756635927773
-633830 44 18200594687749642055
-8272917 22 17981327790422498953
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.29
-11.48
-3.25
-1.23
-5.2
-2.51
-0.72
--10.47
--1.06
--0.15
--0.35
--1.58
--0.28
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-969.461
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965702.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965702.sdf
deleted file mode 100644
index 07bef0b73354360aa4919400060cdd0c15974b4a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965702.sdf
+++ /dev/null
@@ -1,611 +0,0 @@
-49830300
-  -OEChem-10052115183D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-    0.3813    5.2074    0.2585 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8885   -1.6973    1.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8739    1.0627   -1.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3037    0.8049   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7380    2.9757   -0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3503   -0.2167    1.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7386   -2.2603    0.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6821   -0.8658    0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.0213   -0.3747   -1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2801   -1.1187   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7662   -1.1711   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1395   -0.6582   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5389   -0.4078   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8304   -1.4675    2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2002   -1.4324    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7195    1.6393   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4142    1.4010    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5152    0.5283    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4045    3.5052    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5232    2.7597    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8916   -0.6991   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4306    0.7995    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0388   -1.1373    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3930   -1.5031   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0796   -2.6783   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2139   -2.9952   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7544    0.1981    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0928   -0.7536   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4982   -0.8260    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1503   -2.1942   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7942   -2.2470   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7632   -0.8856   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -4.6850    0.6650   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2888   -0.7117   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6614    1.6774   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8832   -1.9278    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6726   -0.4035    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0777   -1.9561    3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3750   -0.3652    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0153   -1.8369    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
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-    3.5207    1.6128    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1366   -0.2796    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5064   -1.2308   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7339   -3.3317   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7617   -3.9076   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
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-  4 16  2  0  0  0  0
-  4 17  1  0  0  0  0
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-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
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-  9 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
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- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 38  1  0  0  0  0
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- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830300
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-202
-115
-342
-183
-196
-311
-130
-42
-277
-132
-203
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-129
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-60
-114
-174
-335
-280
-291
-223
-47
-278
-145
-214
-25
-118
-185
-322
-271
-240
-318
-146
-228
-56
-20
-51
-79
-282
-18
-327
-3
-309
-224
-73
-172
-346
-310
-77
-165
-177
-160
-24
-69
-50
-83
-5
-284
-230
-138
-70
-43
-55
-135
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.27
-15 0.27
-16 0.72
-17 0.36
-18 -0.05
-19 0.49
-2 -0.81
-20 -0.15
-22 -0.3
-23 0.11
-24 -0.15
-25 -0.15
-26 0.16
-3 -0.87
-37 0.4
-4 -0.62
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.27
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 3 4 5 16 cation
-5 6 18 21 22 23 rings
-6 4 5 16 17 19 20 rings
-6 7 21 23 24 25 26 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.9556
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.934
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17027978988712563044
-10764073 3 16979592376950162585
-10928967 22 18129668487162278046
-11595378 159 15339117952964320451
-11991303 11 17757845428679119573
-12363563 72 18409445869157710438
-12422481 6 17914923975427061441
-12553582 1 18341335573582324252
-12596602 18 16486681584442671587
-12623949 98 17537744444123374347
-12788726 201 17976527322054586673
-13544653 18 18410848850437257244
-14363568 33 18194129731530880348
-14790565 3 17763733687440531412
-14844126 61 17910374114069102942
-14957384 54 11527650939792771646
-15081414 286 18338520845284922232
-15361156 5 18340770313089699492
-15842332 3 17558270097093562245
-15927050 60 17186428587817184512
-1813 80 18272662241679598901
-19315092 285 16268788075347648871
-20600515 1 17895462657611170780
-20645477 70 18192976322115517725
-20693207 138 17531240708036975045
-20739085 24 18131364015500669942
-21796203 349 18266752440211900160
-22440779 20 17549028443969050506
-23175994 123 18335135402054662751
-23559900 14 17313934359658182437
-3380486 145 18270943713743162180
-3459 39 9188890248786559067
-3737641 26 17987810605385199518
-38695281 34 17833825354561330388
-5309563 4 18412261722763612895
-59025328 239 17771306951411539053
-613672 6 18336815433967604290
-81228 2 18193831548883695716
-9709674 26 17983841299652527932
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.05
-10.26
-4.56
-2.06
-3.96
-6.72
--0.66
--10.25
--2.45
--3.76
-0.27
-2.85
--1.32
-2.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1092.576
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965836.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965836.sdf
deleted file mode 100644
index a43841006b0afdf51e6bfda6548887096f9f29a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965836.sdf
+++ /dev/null
@@ -1,472 +0,0 @@
-49830431
-  -OEChem-10052115183D
-
- 53 56  0     1  0  0  0  0  0999 V2000
-    0.1880    2.3814    0.2847 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5345    2.2328    2.4372 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2903    4.0814    1.6136 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3071   -1.6268   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5991    2.2075    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8138   -2.5956   -1.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7048    1.3207   -1.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1803    0.0951   -0.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1618   -3.6000    1.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6967   -1.6465   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.2013   -0.2929   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5454   -2.2364   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1707    0.8101   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9214    0.2143   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5118   -1.4955    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0906   -0.6249   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1972   -2.0350    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6019   -0.1449   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3504    1.0013    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3510    1.4497   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0391    1.6387   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1840   -2.0830    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6391   -2.3673    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0626   -1.5461   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9704   -1.9707   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3985    2.0209    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0874    2.6584   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0327   -3.0535    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2669    2.8495   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6620    2.7196   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2419   -3.0991    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2942    2.7366    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3676   -1.5120   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0669    0.0415   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5837   -0.4156    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7462   -2.1013    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4781   -3.3091   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5268   -3.4755   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5787   -2.2386   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7726    0.5419   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4497    0.3640    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6721    1.4995   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5077   -3.4145    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1110   -0.7676   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8089   -2.6482    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3720    2.0315   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9909    3.3085   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8533   -3.4734    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5656    3.6781   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9469    2.5935   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3637    3.5098   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1128    3.0643   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1569   -3.5872    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 28  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 31  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830431
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-157
-133
-402
-82
-486
-78
-329
-50
-241
-484
-288
-298
-11
-105
-561
-13
-80
-310
-418
-275
-236
-139
-28
-240
-62
-429
-251
-244
-223
-167
-22
-2
-522
-500
-97
-282
-502
-315
-351
-188
-492
-6
-77
-419
-43
-178
-63
-18
-555
-262
-21
-4
-93
-374
-463
-165
-173
-85
-273
-294
-138
-95
-119
-216
-71
-106
-341
-516
-47
-268
-54
-523
-109
-307
-295
-408
-557
-414
-87
-72
-59
-69
-452
-436
-61
-185
-158
-130
-57
-258
-160
-149
-31
-326
-432
-128
-144
-264
-194
-229
-220
-246
-383
-32
-66
-132
-34
-155
-359
-239
-17
-195
-375
-45
-407
-265
-462
-211
-112
-357
-24
-94
-234
-284
-110
-197
-406
-493
-506
-267
-317
-206
-25
-68
-250
-129
-117
-46
-566
-76
-593
-222
-527
-91
-124
-219
-81
-99
-371
-562
-55
-3
-199
-224
-40
-497
-182
-570
-86
-48
-7
-249
-231
-314
-79
-174
-272
-33
-147
-26
-514
-41
-292
-73
-120
-60
-23
-208
-237
-49
-159
-52
-202
-8
-381
-154
-84
-16
-35
-20
-135
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 0.27
-11 0.14
-12 0.28
-13 -0.14
-16 0.29
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.33
-21 -0.15
-22 0.08
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 0.16
-29 -0.15
-3 -0.34
-30 0.18
-31 0.16
-32 1.3
-38 0.36
-39 0.36
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-53 0.15
-6 -0.99
-7 0.3
-8 -0.71
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 7 8 14 16 20 rings
-6 13 19 21 26 27 29 rings
-6 14 15 16 18 23 25 rings
-6 9 17 22 24 28 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.6746
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.955
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18262783138868900687
-10670039 82 18408039619866968038
-12788726 201 18411419514384525058
-13402501 40 18270116958334820133
-13583140 156 17532667723394685618
-14117953 113 16824169720762503877
-14251757 5 18337956787013829338
-14279260 333 18270116800307754446
-14394314 77 18341902882976024161
-14400156 266 18338527336188899206
-14787075 74 18410855469055927583
-14931854 50 18410571794945146631
-14932702 115 17977403937849485644
-15297060 5 17702104664353272131
-15351339 4 18335411387736349226
-15420108 30 17043450840018664922
-15968369 26 18053352630291735600
-17138139 8 18199730531671349500
-17909252 39 17846498115239896754
-19319366 153 18334570210050075059
-20642791 35 18271793662829372403
-20775438 99 17192880465781831487
-21049683 271 18262798614148356071
-221357 26 18341327889775484031
-238918 7 17265793488249699816
-3493558 16 18115597074751309750
-4112364 45 13410692030376705647
-463206 1 18341054004001009464
-469060 322 17896907459261208403
-50150288 127 17054479276226056968
-6371009 1 18260819402385203142
-6669772 16 17984689284736424192
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-605.06
-12.24
-5
-1.53
-6.2
-0.43
-0.6
--0.49
--6.44
--1.71
-1.51
--0.6
-1.04
--1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1327.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965845.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965845.sdf
deleted file mode 100644
index 220eb55000432ca396cb83ab136896a0bab9db76..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965845.sdf
+++ /dev/null
@@ -1,427 +0,0 @@
-49830824
-  -OEChem-10052115183D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-   -1.1902   -2.9892    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0523    2.5602   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0228   -1.0075    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2571   -0.9981   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5895    2.2520    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3643    1.0307   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4287   -1.2797    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1146   -1.7015    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5528    0.2207    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0436    0.4620    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4481    0.9894    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9092    0.8069    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1582   -1.7550    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0626    0.2331   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5051   -1.6039   -0.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2637    2.0487    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0922    1.1589   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6876   -0.7281   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4598   -1.9554   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3635   -0.9741   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8274    0.5272   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6373   -1.1760    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6668   -1.1593   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5972   -0.1499   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9169    1.3349   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7266   -0.3683    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8666    0.8871    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1889    3.3344   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4667   -1.6869   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2499   -1.7177    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1126   -1.4507    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9992   -2.7875    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4942    0.8455   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4519    0.8276    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5278    2.0721    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6031   -2.5510    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2145    0.0128   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7027    2.8108    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1167    3.0801    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2773   -1.0740   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6537   -2.6680   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4020   -2.4096   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6275   -1.7520   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0925    0.8907   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5427   -2.1511    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9474   -2.0742   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6180   -0.2774   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4654   -0.7178    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7361    1.4624    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1247    2.8442   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1654    3.5879    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1374    4.2774   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 38  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 43  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 45  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830824
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-71
-96
-23
-44
-51
-25
-59
-20
-100
-72
-113
-4
-49
-65
-26
-104
-52
-67
-105
-33
-45
-17
-32
-106
-10
-124
-61
-53
-66
-74
-69
-60
-27
-57
-112
-50
-15
-130
-8
-107
-111
-81
-18
-7
-120
-16
-115
-63
-46
-55
-70
-42
-62
-48
-122
-93
-6
-31
-89
-97
-39
-127
-125
-14
-78
-73
-54
-28
-77
-109
-90
-91
-79
-64
-22
-76
-98
-118
-95
-41
-88
-29
-83
-34
-117
-9
-116
-119
-85
-3
-84
-58
-12
-43
-128
-19
-99
-5
-35
-24
-80
-101
-103
-108
-86
-40
-94
-13
-38
-129
-102
-126
-75
-114
-121
-110
-36
-37
-92
-68
-2
-56
-21
-87
-123
-47
-30
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.44
-11 -0.29
-12 -0.05
-13 0.69
-15 0.44
-16 -0.3
-17 0.11
-18 -0.14
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.08
-26 -0.15
-27 -0.15
-28 0.28
-3 -0.66
-35 0.15
-37 0.37
-38 0.15
-39 0.27
-4 -0.73
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.03
-6 -0.57
-7 0.14
-8 0.3
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 5 12 14 16 17 rings
-6 18 21 22 25 26 27 rings
-6 3 7 8 9 10 11 rings
-6 6 14 17 20 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.7169
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10066227 112 18342455928760305373
-10369192 42 18333733520492868871
-106641 1 8502370015062743390
-10674148 151 18334295371303342696
-10835480 77 18059289998003908288
-10864689 126 18270953545198434097
-11408170 132 18336554885185039628
-11724838 91 11314309473403662178
-11796584 16 16486980647769434942
-13690498 29 17559101297920286087
-13782708 43 13542459873790177307
-14068700 675 12895072920640336107
-14251732 16 10953735612562408566
-14251752 14 18272088288157199370
-14647877 103 17531245003337120189
-14849402 71 13407088028122865350
-14856354 85 16805610304358046235
-14933364 13 18409451396827963123
-15064981 113 16701452356746620181
-15119646 104 15984835800361327822
-15183329 4 17775288257003149274
-15188451 53 12031795747332904750
-15350500 55 17604982634342293869
-15461852 350 18343576362007139727
-15475509 8 18260271845800442228
-15510800 12 11599423846471646877
-18222031 100 12607132845907789170
-19377110 9 14345791639086784403
-20511986 3 17203319070609584902
-21033648 29 18190175870916785010
-21279426 13 18343301474460656344
-21365058 27 16298107596368729603
-21424621 283 18186802486826266082
-21585482 111 18189614931114702973
-21756936 100 18335415807759155131
-22864921 10 18043245743558152941
-23198884 109 16988846099054263779
-23389318 12 11743831500366122442
-23559900 14 17346310565763794442
-23576562 1 18270104847429509429
-24771293 8 18194107750321250216
-29717793 49 17418102035681575078
-3004659 81 18343302591922338546
-38570 142 18408041793025597771
-4073 2 18265335191383415746
-4098825 35 18202284731674624383
-4280585 95 11455890261339326811
-4938544 92 16515675612648502805
-5104073 3 17749100055415671035
-5385378 56 17676200252487634170
-5718773 13 9871450038323915869
-5758199 1 17240485801490150227
-59682541 35 8214137427034568486
-59755656 215 18410294696835483062
-59755656 520 18113615724675731603
-6328613 192 18412262809643019985
-6703917 75 17603882129601340515
-9689198 14 18335144176440798183
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.56
-24.05
-2.75
-1.22
-1.15
-0.9
--0.25
-12.07
--5.61
--3.3
--0.31
--0.28
--0.31
-1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1181.543
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965910.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965910.sdf
deleted file mode 100644
index 926bd45bca158d4e02a54d8374bb49226f87dc13..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965910.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-10073297
-  -OEChem-10052115183D
-
- 68 73  0     0  0  0  0  0  0999 V2000
-    4.5321   -0.6220   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7604   -1.9410    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9711    1.1786    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3192    3.2281    1.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3377    4.6414    1.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7145    4.0318    0.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4045   -1.4585   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3111    0.5985    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4408   -0.1415   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6944   -1.2838    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0367    0.4320   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2862   -0.7164    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7914   -3.2191    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4729   -2.1861   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2161   -3.7014    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6626   -3.0254   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5605    2.3828    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9405    0.5855   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2329    2.5668    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1517    1.4243   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4043    1.0930   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3736    3.7494    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6225    4.3297    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3714    0.3876   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6566    1.4771   -2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5892    0.0668   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8744    1.1564   -2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8407    0.4511   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7541   -0.9174   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6436   -1.7022   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5303   -1.0340    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5737   -3.0909   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3576   -1.7636    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4008   -3.8206    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2928   -3.1568    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8344   -2.1901   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8870    1.3236    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0618    0.5970   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8738   -0.2764   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5907   -2.2375    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2709   -0.6137    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1042    1.3999   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4664   -0.2318   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6630   -1.4610    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8297   -0.5503    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0831   -3.9431    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6014   -3.1207    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8236   -1.2687   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8646   -2.7549   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2634   -4.7925    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8704   -3.3930    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5363   -2.3926   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9429   -3.7576   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0651   -0.3800   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1648    5.0651    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1861    0.0837    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9148    2.0285   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2738    3.3894   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1178    4.9009    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0697    1.4571   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7631    0.2397   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5693   -1.5210   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2732    0.0067   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5876    0.0510    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8811   -3.6185   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0516   -1.2469    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3500   -4.9054    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9366   -3.7250    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 58  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 54  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 57  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 64  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 65  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 66  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 67  1  0  0  0  0
- 35 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10073297
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-2
-72
-48
-23
-15
-58
-44
-43
-25
-77
-18
-62
-12
-39
-52
-70
-20
-74
-17
-40
-30
-14
-34
-16
-42
-73
-67
-33
-66
-51
-31
-9
-55
-54
-75
-63
-28
-46
-71
-47
-64
-38
-68
-32
-76
-29
-22
-69
-60
-7
-3
-49
-45
-35
-50
-19
-65
-21
-26
-57
-53
-6
-36
-59
-27
-24
-41
-13
-5
-8
-56
-37
-10
-11
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-13 0.27
-14 0.27
-17 0.11
-18 -0.3
-2 -0.81
-20 -0.05
-21 0.05
-22 0.41
-23 0.47
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 -0.15
-29 0.42
-3 0.05
-30 -0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.57
-5 -0.62
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.4
-6 -0.9
-60 0.15
-61 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 0.27
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 6 cation
-1 6 donor
-3 3 4 17 cation
-3 4 5 23 cation
-5 2 13 14 15 16 rings
-5 3 17 18 19 20 rings
-6 21 24 25 26 27 28 rings
-6 30 31 32 33 34 35 rings
-6 4 5 17 19 22 23 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0099B4D100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.4229
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.179
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18334855013932844058
-10254770 206 18271803557875749919
-10319926 262 17914338966759062292
-10369192 42 9367344843108183867
-10920273 25 10737281295485648335
-11088757 655 18412542098602592336
-11103572 95 18127130771053625655
-11146346 77 17899705849346703851
-11227150 75 18333730209062118028
-11297750 10 18338791312672786693
-11475781 23 12108084301259805582
-11963148 33 17767119074856288983
-12013929 112 17022888061820629775
-12013929 94 18411982439444095290
-12061779 8 11959431394062670238
-12218070 45 16199569411726919591
-12758862 65 17846503676953883714
-13782708 43 18263930011591887839
-14068700 675 18261110755771013244
-14344974 204 18268150847573900646
-14359421 15 17749100089538961787
-14664723 55 8358263678303165494
-15188451 53 18334856083330902230
-15320295 40 18187076244037389638
-15324884 4 16484744047793036068
-15519825 34 18337382744114606650
-15950262 2 12031520873362505463
-16990366 60 18339924926023901163
-16993427 108 18412259545209639499
-19301679 30 18200603505444595318
-19304671 126 14924228299647654279
-19841028 212 18259704514748666426
-2026 5 18113614560555309259
-20691028 202 8934707873544599222
-21130935 74 18196368118926909746
-21344244 78 16701475566607372249
-21585483 132 17894905209790924610
-21779490 27 18341320158687145350
-21987483 16 18340202003317721170
-23559900 14 17899701443362637469
-23569914 152 12036275098208016760
-23569943 247 18336833087254512227
-25242607 90 18131067177700780455
-255183 313 17060329717546538526
-32027 91 18194688288117905931
-3504750 166 17828483562475303060
-3986486 107 14056714634697683430
-406291 66 18334013878483007746
-4408954 87 17917983993455370134
-44426701 291 17749968742326219979
-4760202 70 18114475513826845294
-50009960 94 18343017809277341645
-5080951 261 18057592166813575805
-5718773 13 18407759239679825175
-6376802 137 18411986827971660200
-6636798 310 18410571761154963890
-6691757 9 17981329988724114345
-9555976 147 18056484937904632648
-96874 4 18187645778339160410
-9689198 14 11023822907654673646
-9896288 288 18056763122107712394
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-689.51
-25.82
-5.92
-1.95
-4.48
-2.75
--0.91
--48.12
-5.3
--1.88
-3.63
-1.93
-0.96
--3.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1515.171
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1965988.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1965988.sdf
deleted file mode 100644
index a71547f6f286f318180c0f365ca709d52e8d7cd8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1965988.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-18451149
-  -OEChem-10052115183D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-   -4.7971    1.7853    0.4685 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8314    0.4991   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3754   -2.5803   -0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0430    0.0628    1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0421   -2.3766   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3126   -0.0046    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8269    1.8045   -1.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5330    0.5909    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4925   -0.4220    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1038    0.4556    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7878    0.1016    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1055    1.8241    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3221   -1.7872   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5514    0.1328    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2741    0.6472   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8896   -0.7056   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6606    0.1937    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8308    0.0018    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1081    0.5165   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6072   -2.0354   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5729    0.0504   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0458    0.2157    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2134   -0.1835   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9789   -0.1466    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7368   -0.2010    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6511    0.3557   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0571    0.1591   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8932    0.4100   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2238   -0.4159    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3302    0.2580   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6939    0.7940   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6188    2.7544    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1842   -0.0211    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6902    0.8979   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2477   -0.2505    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6809    0.6800   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3995   -2.7373   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3706   -0.1738    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2015   -1.8665    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9745   -3.3642   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3376   -0.2329    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6772   -0.4378    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7985    0.5625   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0189    0.2063   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9555    0.6483   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0103   -0.8268    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0425   -1.1494    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5909    0.5097    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9551    1.2323    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4044   -0.0157   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2394    2.6074   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7850    2.1527   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 23 30  3  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 49  1  0  0  0  0
- 31 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451149
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-9
-14
-26
-10
-5
-18
-17
-23
-1
-4
-12
-7
-11
-16
-20
-15
-6
-19
-25
-8
-3
-27
-22
-24
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.07
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.12
-22 0.69
-23 -0.07
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.62
-30 -0.2
-31 0.47
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.4
-4 -0.55
-40 0.4
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.9
-51 0.36
-52 0.36
-6 -0.55
-7 -0.99
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 cation
-1 7 donor
-3 3 5 13 cation
-5 1 8 9 11 12 rings
-6 10 14 15 17 18 19 rings
-6 21 24 25 26 27 28 rings
-6 3 9 11 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198ACD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.3245
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18260267456507337134
-10369192 42 14490464301159710947
-106641 1 11672061947777091728
-10674148 151 18411696603961892515
-11315181 36 18335988639830639145
-11828042 53 18052816949566270017
-12082328 90 18060140899602310364
-12089408 11 17967814972125218614
-12144603 126 17894347761578897041
-12236239 1 17967809471173945747
-12643181 29 17988924504937288479
-12758862 11 18060133280234940843
-12838862 33 17561077003923676462
-13885169 127 17489594441386702448
-14040221 8 18343589524954039928
-14068700 675 18408045117921615700
-14251764 46 18410573985156732393
-14294032 229 18263924346430518297
-14856354 85 18410860987883252735
-15065858 18 17489867146272283398
-15183329 4 17603302679116257938
-15247644 1 15339120147497463772
-15392192 104 10952052256424889100
-15419008 47 17346596366284730176
-15419008 91 17846201251780896504
-15510794 2 17346602950780232806
-16087824 20 18337388241958172781
-16728433 281 18119241767363151973
-20105231 36 18335988653428074835
-20609170 92 18338794487021948781
-21150785 3 18114181943330606794
-21360443 120 18113898243324344003
-21360443 89 8718531819773433645
-21792934 111 16056874737277314426
-21792961 116 17346884416228258889
-23559900 14 18057877129962652553
-23576562 1 15069193435823873918
-249057 3 18412263960319864732
-3092352 35 17385442133726907339
-335352 9 18412820292888816693
-3383291 50 16773800320575342446
-4017518 198 17704069604193243479
-4325135 7 18187365433033222550
-4625314 4 18201716305505849713
-5265222 85 18129382760277985854
-54039377 194 18188216524048627491
-58083652 198 16200151040646461906
-58902169 19 17894915183020769414
-59521270 166 18336261259260031861
-6126387 218 15051740772461345075
-6691757 9 18271535239058086955
-9663363 56 16845569812416963082
-9962374 69 15195272145674983416
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.04
-34.29
-1.61
-1.37
-31.2
-0.76
-0.03
--2.5
-11.47
--4.19
-0.12
-1.99
--0.25
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1326.88
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966040.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966040.sdf
deleted file mode 100644
index f3e96ebe285340deacd655434153171b04f36028..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966040.sdf
+++ /dev/null
@@ -1,485 +0,0 @@
-11537943
-  -OEChem-10052115183D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    7.5454   -0.8386   -0.9317 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9641   -2.1336   -1.6572 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0541   -0.0613   -2.3103 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4366   -1.8541    1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2007    1.2486    0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5250   -1.8892    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8313    2.0502   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5298    2.7587   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4307   -0.1197    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7058   -0.2863   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3071   -1.3755    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4050    0.8476    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6686   -0.0175    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1616   -0.0418    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2931   -1.0982    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1741    1.5346    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0764    0.5300    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4334    0.3620   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9591   -0.4282   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3461   -0.4506   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7311    0.3226    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9256   -0.0862    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7011   -0.1291   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1181    0.3003    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1800   -1.2264   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2097   -0.8639   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8549    2.9456   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3807   -0.8176   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2230   -0.2696    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4982   -1.3331    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6127   -2.6421    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7827   -0.4555    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8495    1.9968    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0347    1.2159   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5092   -0.7105   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1122    0.6276    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0038   -0.0970    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3011    0.3373   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5693    0.5845    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1664   -1.6227   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1691    3.9198   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 18  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11537943
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-208
-69
-185
-63
-33
-201
-83
-141
-198
-49
-119
-65
-113
-114
-23
-203
-85
-202
-82
-4
-101
-150
-170
-132
-184
-139
-115
-67
-10
-86
-39
-195
-187
-66
-25
-125
-87
-8
-209
-171
-205
-183
-135
-204
-71
-13
-145
-18
-42
-118
-206
-140
-176
-50
-24
-70
-131
-200
-123
-7
-62
-182
-180
-76
-178
-197
-159
-80
-60
-26
-100
-173
-43
-14
-207
-130
-75
-144
-199
-134
-54
-68
-15
-52
-189
-179
-56
-95
-165
-9
-120
-146
-193
-22
-210
-104
-51
-155
-109
-11
-57
-12
-38
-72
-192
-108
-48
-36
-133
-186
-129
-37
-64
-196
-122
-99
-162
-1
-191
-142
-27
-55
-41
-31
-147
-211
-59
-89
-47
-29
-154
-194
-58
-161
-96
-30
-175
-53
-103
-169
-44
-149
-190
-181
-35
-148
-88
-166
-177
-138
-156
-2
-163
-21
-117
-97
-6
-40
-124
-164
-158
-78
-61
-94
-167
-168
-126
-127
-112
-79
-152
-106
-172
-111
-81
-16
-143
-20
-136
-19
-188
-174
-92
-46
-5
-98
-91
-28
-110
-74
-107
-160
-105
-116
-84
-121
-73
-90
-153
-157
-93
-34
-102
-137
-32
-17
-45
-151
-77
-128
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.34
-11 0.11
-12 0.36
-13 0.51
-14 -0.14
-15 -0.3
-16 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.14
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 1.16
-27 0.47
-3 -0.34
-30 0.15
-31 0.27
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-5 -0.87
-6 -0.57
-7 -0.62
-8 -0.62
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-3 5 8 16 cation
-3 7 8 27 cation
-5 4 9 10 11 15 rings
-6 14 19 20 21 22 24 rings
-6 6 10 11 18 23 25 rings
-6 7 8 12 16 17 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00B00E1700000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.5145
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.995
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 15554447422597119502
-10670039 82 18187931630124363854
-10692045 39 10951787239504374628
-10835480 77 13912327888924354988
-12236239 1 16660359272987597690
-12516196 113 18410848889245235977
-12616971 3 14620788289350326376
-12760667 363 18412545423160668913
-12788726 201 17968925406430108313
-12895836 83 13190335786490965537
-13533116 47 16630524055554964930
-13617811 41 18333450941392551734
-13668630 136 18272083937983342279
-13673619 4 17846501418117181296
-13782708 43 17988924427532652214
-14117953 113 18411976980118240703
-14123256 34 18410577314278749819
-14251764 18 14476956809596939914
-14251764 30 17704072880672313072
-14556957 393 17313394391542207756
-14930077 153 15719386201704859461
-14931854 50 17822002100016630875
-15183329 4 16877938334994964991
-15276724 80 14996550764482542271
-15301273 46 17917711292810805729
-15352257 5 17560802134701567262
-15510800 12 18340492270129981119
-16994733 274 13912595061870954341
-17844677 252 17489590039515027864
-18222031 100 18410009953103973144
-2026 5 18057329388647448646
-21267235 1 18333733550931562395
-21307412 95 18408885166242792399
-21424621 283 11458693985629556823
-21623969 137 17203331079248207518
-2297311 6 18410576171400912561
-2303208 19 17989488489987948588
-23198884 109 14634862038396569689
-23559900 14 18042114526893026617
-249057 25 17168140084531165232
-2838139 119 12396289370393343170
-3004659 81 17822006540506172109
-314173 85 18411134745041206841
-335352 9 18186791484396569725
-3383291 50 18337387245161809251
-34797466 226 18341327877391794040
-3663271 9 15267058181077410274
-437815 12 18343299284439084545
-504579 68 16950567645405215250
-513202 73 16845578569380870529
-5265222 85 17095809918588007979
-58083652 198 15625925518204316552
-58902169 19 16008746914085353894
-59755656 215 18408317774475600395
-86090 222 17917722292317640126
-9689198 14 12829478209380639263
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.92
-21.53
-2.09
-1.69
-7.28
-1.27
--0.12
--12.04
--7.57
--2.2
--0.24
-2.85
--0.46
-1.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1136.084
-
-> <PUBCHEM_SHAPE_VOLUME>
-271
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966069.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966069.sdf
deleted file mode 100644
index ddae382926f74466367021054a4ea0d4848da815..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966069.sdf
+++ /dev/null
@@ -1,398 +0,0 @@
-44186884
-  -OEChem-10062121523D
-
- 36 40  0     0  0  0  0  0  0999 V2000
-   -3.3363   -0.7974   -0.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1421   -0.9790   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6979   -2.0453    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1704   -1.7585   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5389   -1.8882    0.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3109    0.7227    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1274   -1.1697    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4848    1.6143   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1224   -1.1592   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8535   -1.2202   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4530   -0.5935    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7299    0.4408   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3726    0.7337   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3109   -0.5296   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0646    0.1580    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0406    0.3564   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8813    0.1779    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1709   -1.1560    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4976   -0.7906    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2081    1.7197   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5772    1.2393    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3035    1.6181   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9116    2.7698    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0743    2.5363    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1093   -0.4058   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3677   -2.1281   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5609    0.2034   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5262    0.8210   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7301   -1.8950    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0572   -1.2260    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3067    1.9002   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4801    1.0676    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1683    2.2651   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0882    0.5433    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5461    3.7877    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5974    3.3742    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  5  2  0  0  0  0
-  3 10  1  0  0  0  0
-  4  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 16  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44186884
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-132
-63
-87
-78
-134
-126
-29
-130
-82
-113
-68
-75
-122
-26
-18
-91
-62
-107
-19
-41
-25
-103
-111
-133
-102
-53
-32
-30
-137
-92
-106
-47
-56
-36
-69
-10
-95
-49
-89
-123
-83
-129
-112
-54
-135
-67
-20
-6
-72
-24
-44
-21
-70
-77
-76
-23
-110
-65
-9
-94
-22
-17
-79
-52
-46
-116
-55
-114
-144
-115
-84
-71
-37
-141
-85
-131
-7
-43
-117
-31
-136
-121
-60
-35
-90
-125
-73
-108
-80
-16
-27
-93
-143
-12
-86
-61
-109
-97
-48
-139
-15
-74
-96
-118
-13
-39
-64
-57
-11
-2
-45
-124
-101
-33
-142
-140
-88
-119
-99
-40
-50
-5
-1
-120
-14
-3
-105
-104
-138
-66
-81
-8
-38
-34
-58
-100
-59
-127
-51
-42
-28
-98
-128
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.31
-10 0.05
-11 -0.02
-12 -0.15
-14 -0.3
-15 -0.15
-16 -0.15
-17 0.23
-18 -0.15
-19 -0.15
-2 0.59
-20 -0.15
-21 -0.15
-22 0.14
-23 -0.15
-24 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.23
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-4 -0.42
-5 -0.42
-6 0.3
-7 -0.23
-8 -0.71
-9 0.44
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 6 donor
-1 8 acceptor
-5 1 4 7 12 17 rings
-5 2 3 5 10 14 rings
-5 6 8 13 15 22 rings
-6 11 13 15 16 18 19 rings
-6 12 17 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A23D0400000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.2143
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.719
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334584521086262201
-10165383 225 16988853791589097831
-105312 117 17060334124008559823
-10730089 173 18272654549741532276
-12107183 9 17902501589186254010
-12236239 1 18410009949199103450
-12390115 104 18130516257928928649
-12596602 18 17748825215709660817
-12633257 1 16154006697886261221
-12969540 114 15841546370865547279
-13167372 99 18410572882136224928
-13785724 45 17761205523861847122
-14341114 328 18334858294838178505
-14790565 3 18409168822614158628
-14848160 23 12612753531720470764
-14848178 5 10953459626311452048
-14849402 71 17969508285274902196
-15163728 17 17917159294797162239
-15183329 4 15267348400965848398
-15188451 53 12179845026066054321
-15238133 3 18271516551391546984
-15475509 8 18263098660526101796
-15510800 12 12252190632301142737
-15685185 35 17389965670746220372
-1601671 61 18202561774566500836
-19377110 9 18113623395465430323
-200 152 11600012076191017646
-20028762 73 9151181939694350972
-20281389 69 18130785663836547666
-20739085 24 17676773059290337526
-21033648 29 17418082235223081418
-21065198 48 18334008376418339819
-21302155 148 18340208488338951657
-21623969 137 15357695293148311352
-21756936 100 18342171193555497998
-22061861 79 14548739512653319196
-22956985 138 17179416985171097915
-23559900 14 17772472287529225750
-2838139 119 17845925256327412112
-312425 54 15936694757555150881
-3663271 9 18114179743859082282
-38570 142 17460061632807051468
-397830 11 12108074448282756964
-4098825 35 18272095985524564862
-46194498 28 15409175599670045913
-5104073 3 18114463370604040667
-5718773 13 12541279809166007777
-57724786 102 17841436930178382307
-633830 44 18338513041176897422
-636775 72 18198337567342857096
-7062679 6 18413109467687107468
-7808743 9 18343018883056095223
-960060 61 12391506499418610706
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-454.06
-16.42
-2.41
-1.21
-7.44
-0.83
-0.01
-9.33
-3.09
--2.4
-0.08
-0.4
--0.14
--1.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1029.412
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966087.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966087.sdf
deleted file mode 100644
index 7529545615a35f8f79d0423930f8bc5e0d8f1185..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966087.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-49830747
-  -OEChem-10062121523D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-    3.2041   -0.6710    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5406   -0.0889    0.6089 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1916    2.2906   -0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7331   -0.9290    0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4039   -0.3005   -0.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
-    5.2475   -1.5455   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2505    0.5921    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2555   -1.5142    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1035    0.1126    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8204   -0.4214    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2340    1.4623   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2772    0.3992   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0401    1.7360   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6291   -0.1272   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7529    0.6124    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1268    0.0801    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4038   -1.1656   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1515    0.8217    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7114   -1.6210   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4257    0.2774    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1999    0.1568   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7740   -1.4620   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6647   -2.4718   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4128    1.5791    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7966    0.7266    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8187   -1.9069    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1565   -2.0876    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9770    0.1167    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6894   -1.4777    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1857    1.9754   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8329    2.4447   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6946   -1.2076   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6902    1.6874    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6564   -1.7855   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9766    1.7970    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9811   -2.5841   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2598    0.8157    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 19  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 15  2  3  0  0  0
- 14 32  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830747
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-21
-30
-7
-20
-32
-18
-11
-25
-4
-15
-17
-31
-10
-23
-3
-12
-24
-26
-5
-16
-9
-14
-28
-29
-22
-6
-2
-8
-13
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 -0.15
-11 0.16
-12 0.03
-13 0.16
-14 -0.18
-15 -0.18
-16 0.03
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.9
-20 0.16
-28 0.36
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.62
-5 0.28
-7 0.27
-8 0.27
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-5 2 5 6 7 8 rings
-6 3 9 10 11 12 13 rings
-6 4 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.4067
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14333403463056730506
-106641 1 18131626820708004610
-11315181 36 18131070450908231377
-11524674 6 16630525141976281391
-12091667 2 17676488333265911401
-12166972 35 18342459269981722201
-12236239 1 18272653458846018081
-12516196 113 18412544310273522328
-12596602 18 17847061086166936626
-13288520 33 18408603665463966789
-13403585 85 17275105007628353033
-13533116 47 18341613750351718736
-13668630 136 17967814964068352387
-13685833 64 18407761438739614219
-13862211 1 18261109651974993690
-13968360 50 14634862034012140568
-1420 363 17821450153141343026
-14251752 14 17603861166113290773
-14251764 18 18342176691229479892
-14849402 71 18200594842496033464
-15348495 7 17060047203029589851
-15461852 350 16558742417830336133
-15716309 27 18272368676660216831
-17093844 174 18411979149087105545
-17492 89 17973718074821568738
-1813 80 18188219723139425668
-18222031 100 18260828198420378400
-19141452 34 18201716275752250414
-20028762 73 18343020003811269782
-20612939 158 17967820491237614429
-21130935 74 18272089391890428746
-21150785 3 15791738507592626822
-21267235 1 18408328773865090268
-21709351 56 18334289877745012557
-22224240 67 17346590881474069438
-23035841 295 18408323276607898227
-23081809 10 18333740112687139836
-23402539 116 18413105052798291893
-23522609 53 18118153353054993509
-23536379 177 18202003217958337779
-23559900 14 18189614011637390121
-2767999 5 11024105438718539755
-293599 30 9439402432376448884
-3004659 81 18040158414086380230
-34797466 226 16916794019855044564
-351380 3 18335136488296597947
-397830 11 16056018290201574162
-406291 66 17460582638305812058
-4073 2 18189899888623432458
-4214541 1 18411983560034446389
-4325135 7 18261115193015484452
-4340502 62 16056882420915823326
-4463277 17 18409167701474772020
-465052 167 18412548712720554478
-5104073 3 18129952303222192601
-559249 180 18412544306680038543
-59682541 35 18339916109141364544
-59682541 52 12829480395408132688
-67856867 119 18200312255349204177
-9971528 1 18261109729147664365
-999808 66 17894925057277449883
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-18.82
-1.69
-0.77
-3.14
-0.25
--0.01
--8.15
--3.04
--0.44
-0.28
--0.07
-0
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-839.06
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966175.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966175.sdf
deleted file mode 100644
index 1fdda9c6a7153fdb80cf2258a2c4825ac1e20116..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966175.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-49830716
-  -OEChem-10052115183D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-   -4.5882   -0.1721    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5721    0.8669   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0083    0.2571   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8399    2.3304   -0.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1545   -1.6342   -0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5242   -3.0336    0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6442   -3.4441   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2301    1.3942    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6836    2.8114    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1680    2.7878    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1824    0.8299   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0480    2.1965   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2050    1.3465   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1605    3.3454    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4221   -0.2332   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2346    0.5537   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8291   -1.0129    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1038    1.8451   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9164   -1.8626    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8511   -1.5684   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2973   -0.4351   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7558   -1.6492    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2160   -2.9134    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8556   -2.6060   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3111    0.7772    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5745    3.5074   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2847    2.1929    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5090    3.8039    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8785   -0.1786   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1341    1.4376   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0871    2.1575    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0211    2.8248   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2097    3.4670    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2047    4.3265    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1196    2.6713    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8423    2.4548   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9773   -1.7947   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5554   -1.5293   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2656   -0.1646   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2343   -1.2910    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0992   -3.8574    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7309   -3.7427    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 24  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 36  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830716
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-30
-61
-17
-55
-62
-58
-60
-12
-35
-19
-59
-44
-26
-57
-52
-47
-3
-64
-41
-13
-54
-38
-40
-10
-65
-18
-25
-16
-36
-56
-34
-63
-15
-32
-48
-50
-42
-39
-8
-28
-11
-53
-51
-49
-37
-43
-4
-29
-21
-20
-6
-22
-24
-2
-46
-9
-33
-14
-5
-31
-23
-27
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-11 0.3
-12 0.3
-13 0.01
-15 0.57
-16 -0.24
-17 -0.08
-18 0.08
-19 -0.03
-2 -0.66
-20 0.26
-21 0.47
-22 -0.15
-23 -0.3
-24 0.36
-3 0.38
-36 0.15
-39 0.06
-4 -0.57
-40 0.15
-41 0.27
-42 0.15
-5 -0.58
-6 0.03
-7 -0.56
-8 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 3 4 13 cation
-5 3 4 13 16 18 rings
-5 6 17 19 22 23 rings
-6 2 8 9 10 11 12 rings
-6 3 5 16 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1706
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.961
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18340488876541029311
-108634 29 18118414075266168038
-114674 6 17763735890715666467
-11578080 2 17834364875732110672
-12403259 327 13325751694149075879
-12553582 1 18341884191530669159
-12596599 1 18125732183962719286
-12788726 201 17914331282451127121
-13009979 54 17980759342494389802
-13032168 30 18410297969558390856
-13631057 29 18412545439876113188
-13692114 37 15822960600546776139
-14081887 123 18125980712208210642
-14117953 113 17111275326620532703
-14178342 30 18265318531009861912
-14787075 74 18125158488006813868
-14931854 50 18263083382293974758
-15537594 2 18267320874906993247
-17349148 13 18040991826604275472
-17909252 39 18201731673510855702
-20291156 8 18411416202748006951
-20775438 99 17334472291598791135
-21133410 38 16253370994267202299
-21634736 98 18336267860081407550
-23379529 103 18201451246216463654
-23559900 14 18340758303960686901
-23598288 3 18273211967898357349
-238 59 18044655544949852891
-238918 7 16615038829514337761
-2748010 2 16608303230278632984
-2871803 45 18190454046942270607
-3737641 26 18264222464019924603
-392239 28 18271514373621887504
-46194498 28 16953364992102151783
-463206 1 18337676411939065355
-57527585 21 15864937359813233679
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-458.15
-7.98
-4.53
-1.2
-3.06
-0.6
-0.28
-5.26
--2.21
-2.11
-1.52
--0.38
--0.36
--1.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1001.799
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966204.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966204.sdf
deleted file mode 100644
index afc3de72acc7d37cbc32155a21ff1701f93556cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966204.sdf
+++ /dev/null
@@ -1,429 +0,0 @@
-49830472
-  -OEChem-10052115183D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -5.0612    5.2623    0.3520 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3646   -0.9709   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9807   -0.4896    0.9567 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5369   -4.1300   -0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3775   -3.0822   -0.4252 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0313   -0.7407   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6465   -2.3093   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5869   -1.4543    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2101   -2.4140   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2212   -3.7969   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1858   -2.5167    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0129   -1.7529    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5667   -2.0399   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4478   -1.8613    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0638   -4.5770   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1459   -3.9045   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7413    0.5968    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6389   -0.6992    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1129    1.6531    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3616   -0.2805   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1682    1.4320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4004    2.8512    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5469    1.1867   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5110    2.4088   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7430    3.8280   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7985    3.6068   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7461    1.6903    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5218    2.0601   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9202    3.0669    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6958    3.4368   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8950    3.9402    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0257   -0.6717    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0971   -5.6548   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0588   -4.4957    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6446    0.1737    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1557    1.0308    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9785   -0.0319    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9274   -5.0538   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2967   -0.0625    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7356    0.5058   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5747    3.0355    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3335    2.2371   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1879    4.7607   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0654    4.3675   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5555    1.0272    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5860    1.7151   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8531    3.4595    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9010    4.1180   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830472
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-108
-84
-43
-91
-52
-99
-65
-64
-55
-54
-49
-79
-53
-89
-48
-67
-82
-45
-71
-63
-124
-8
-122
-15
-86
-107
-85
-34
-62
-88
-40
-113
-81
-87
-61
-132
-58
-22
-75
-116
-120
-100
-33
-66
-72
-47
-14
-27
-110
-101
-80
-130
-51
-36
-42
-6
-77
-74
-104
-28
-41
-92
-69
-12
-106
-96
-59
-24
-83
-30
-126
-25
-103
-18
-102
-105
-111
-73
-133
-68
-29
-97
-98
-16
-44
-78
-127
-118
-70
-123
-2
-109
-17
-129
-115
-3
-46
-60
-93
-57
-7
-121
-94
-131
-76
-112
-19
-37
-117
-13
-38
-35
-90
-39
-4
-56
-128
-31
-95
-125
-11
-119
-26
-23
-32
-5
-9
-10
-114
-20
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.31
-30 -0.15
-31 0.19
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-38 0.27
-39 0.37
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.71
-6 -0.49
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 6 donor
-5 3 7 8 14 18 rings
-5 4 5 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.7496
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18261401104182507980
-10883706 163 18260822692272539317
-10917259 128 18050556637855047616
-10917259 69 18409733972514391468
-11059845 2 18123435424948553122
-11273773 38 18410855421700959272
-11410812 94 18120392093307962380
-11761917 142 18124868208801210800
-11828042 163 18269283361987874236
-11828042 53 18265906933605482020
-11973864 155 18056501481327892601
-12107183 9 18263346041889548946
-12173638 115 17907338431897026289
-13627167 48 18270983279103179192
-13885169 86 18339646646576484489
-13944108 23 17980765935190151824
-14251764 75 18410859845427135729
-14347329 18 18339918329090765362
-14790565 3 18410854352031874192
-14849402 71 18122061996590214186
-14932702 115 18131630114589770912
-15274700 147 17396723332970518980
-15320467 1 18339076107115677281
-15400415 2 18339920407613155049
-155225 5 18194963169834487736
-16708801 149 18340188713982317993
-16990350 14 18410570652758223586
-18393751 57 18334299760723691179
-19053607 189 18339069389644265761
-19302320 297 18192713341104330112
-20691028 202 18340201904117066313
-21859007 373 17912917577413280472
-22033318 11 18041827447210621512
-23516275 100 17117183548153664545
-23569914 152 10348284561899172894
-245318 6 18186814590102498972
-24893989 43 11855545746770948909
-3146121 3 18412824665382438353
-3146122 72 17538263061931399333
-437795 96 17898841345390974637
-50080093 196 17823129202287761744
-5047190 36 18187093848924116532
-5047190 48 18408600340352749524
-5219985 13 18342173354050804183
-53794403 172 18267306430420261023
-550186 7 18129384967506321046
-550186 72 18050565441651254239
-57591035 28 17548714989103847614
-5951187 136 18127982914229438590
-59584819 99 16613649515872300297
-6036956 94 18408878543439937749
-6058803 2 18264465413082825498
-6176135 31 18266169535403052281
-6608658 132 17911226535996342430
-6673363 416 17327753193948165172
-6700243 42 14259908747888524857
-7808743 9 18411131476233659722
-9849439 229 18408889512221876527
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-594.94
-17.31
-7.88
-0.95
-6.73
-0.7
-0.05
-24.49
--1.02
--5.13
--1.01
-1.23
-0.41
--2.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1330.576
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966279.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966279.sdf
deleted file mode 100644
index 02249bd66c2b6955ad70ec276efdef1215de08ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966279.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-49830819
-  -OEChem-10052115183D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-   -6.0088   -0.2266    1.2735 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0875   -0.8229    2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3074    0.2477    1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1444    3.3107   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3787   -0.8729   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2536   -1.3300   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0650    0.9637   -0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9384   -0.3540   -1.9105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2597   -0.5997   -2.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9466   -5.5807   -0.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1000   -1.8600   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3966   -3.2664   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2064    1.1036    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2992   -0.2584    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4662   -0.1771   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8146    1.1281    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0234    0.1196   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1740    2.1910   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6878   -4.2508   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6603   -0.4947    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9579    2.1420   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2980    0.6826   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9255    3.2296   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5801    1.4417   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1039   -0.9210   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6907    2.2176   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3173    3.2050   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2175    1.7233   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7412   -0.6396   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7827   -0.1333    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1828   -0.6695   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5160   -0.5833    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6360   -0.2223    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9998   -0.4430    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8927   -1.2009   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2106   -1.8905   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5371   -3.6173   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2552   -3.2294   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1377   -1.2789   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2494    0.3283    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5588   -3.9309    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8318   -4.3019    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0431    2.1403   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4468    4.0642   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2892    2.2594   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4384   -1.9548   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9026    4.0120   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9540    2.7708   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0361   -1.4607   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6508    0.1348   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7262    0.0398    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5800   -0.7652    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2350   -0.1190    3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5568   -0.7215   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6595   -0.5118    3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1855   -6.2144    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7610   -5.5500   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 13  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 31  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 31  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 56  1  0  0  0  0
- 10 57  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 30  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  2  0  0  0  0
- 21 27  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 28  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 51  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 53  1  0  0  0  0
- 34 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830819
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-77
-18
-42
-45
-63
-33
-84
-64
-85
-15
-38
-41
-13
-75
-11
-91
-10
-35
-54
-71
-89
-49
-48
-62
-19
-73
-23
-69
-57
-17
-51
-29
-72
-70
-43
-5
-40
-34
-80
-86
-28
-79
-55
-16
-31
-46
-32
-88
-61
-53
-44
-67
-30
-21
-52
-8
-3
-4
-14
-50
-92
-47
-76
-82
-9
-36
-2
-68
-74
-66
-6
-37
-7
-65
-12
-78
-26
-87
-83
-39
-24
-27
-58
-22
-90
-59
-56
-25
-81
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 1.45
-10 -0.99
-11 0.36
-13 -0.01
-14 0.09
-15 0.28
-16 -0.15
-17 0.09
-18 0.09
-19 0.27
-2 -0.65
-20 0.09
-21 -0.15
-22 0.12
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.65
-30 -0.15
-31 0.54
-32 -0.15
-33 -0.15
-34 -0.15
-39 0.42
-4 -0.57
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.37
-55 0.15
-56 0.36
-57 0.36
-6 -0.91
-7 -0.55
-8 -0.51
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 13 16 18 21 23 27 rings
-6 14 20 30 32 33 34 rings
-6 17 22 24 25 28 29 rings
-6 8 9 14 15 20 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.092
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18411976954048003104
-10299344 5 17095249081674139072
-11136131 41 17686618352472791993
-11607047 403 17336172141138682385
-11646440 116 17917990543211313600
-11719270 70 18115588124197518490
-11963148 33 18334574603685632682
-12082328 90 15213307396303889565
-12106331 60 18186809071137835267
-12236239 1 17313671439241162828
-13533116 47 16081656565901291232
-13782708 43 18341893034351334888
-14344974 204 18200025282614356175
-15183329 4 16153429441307197608
-15320294 125 18261117379138312951
-15419008 47 18059571339773972624
-1577012 14 17313109601288619260
-16989713 51 18409448103120992519
-18608769 82 18341898476565366348
-19303781 99 18041844042826985387
-19611394 137 18130785659373262848
-19841028 212 18120089740004230963
-22864921 47 18041268899097459834
-23081809 10 17313109614104995004
-23522609 53 17025465221816846644
-23569914 152 12688414152385068240
-2747138 104 18131349675048539112
-397830 11 18059846316211235392
-45377200 153 18410865335123756022
-4616759 239 17988917821925621417
-484985 159 18335410302053927647
-4918590 53 16773788204034152349
-49967989 163 17968393328454171170
-5080951 261 18114729453235815253
-5937810 71 9943517570362363698
-9953998 17 17989489615532949169
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.17
-25.85
-4.14
-1.96
-17.65
-4.38
--1.25
-12.52
--5.36
--15.02
-1.72
-3.59
-0.55
--0.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1410.763
-
-> <PUBCHEM_SHAPE_VOLUME>
-359.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966343.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966343.sdf
deleted file mode 100644
index fc813de94c8db72a000d97e903a97e1089d1062f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966343.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-25165277
-  -OEChem-10052115183D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -1.3779   -1.8554   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7467   -1.7020   -0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7397   -0.3839    0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0266    0.9066    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6040    2.7540   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0220    0.6398    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2634    0.1173   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9137   -0.4083   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2641    1.7838    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4348    1.1027    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6703   -0.6599   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7643   -0.6581   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6979    0.2972   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7787    0.5102   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4077   -0.6876    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3832    0.5334   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3273   -1.8490    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7160   -1.8883    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8311    1.4474   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1107   -0.1825    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1975    0.9277   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8716   -0.6645   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0615    2.5991    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3118    1.4433    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8474    2.1944    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4079    1.9362   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0032    0.2860   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9802    1.4317    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5355    1.3460   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8858    1.4657   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7862   -2.7831    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2285   -2.8106    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5043   -1.0112    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6777    3.1289   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3604    3.4288   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 34  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165277
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-17
-25
-20
-27
-26
-18
-9
-19
-10
-2
-15
-12
-7
-13
-4
-1
-16
-5
-14
-6
-11
-8
-22
-23
-21
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.02
-11 0.05
-12 0.09
-13 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.37
-2 -0.41
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.4
-35 0.4
-4 -0.71
-5 -0.88
-7 0.18
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 5 donor
-3 4 5 19 cation
-3 6 9 10 hydrophobe
-5 1 2 8 12 13 rings
-5 3 4 14 15 19 rings
-6 11 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-017FFDDD00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-27.639
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.687
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18335423452141052281
-10411042 1 17760644764056909850
-10688039 33 17531245011172953612
-11089746 13 17917985088011555360
-11405975 8 18335136514150915050
-12107183 9 17692534412434997595
-12236239 1 18201997712132017479
-12390115 104 18191884520112351820
-12596602 18 18113902654687442313
-12633257 1 18187916283794817290
-12644460 14 18041273279832154938
-12788726 201 17560527201023352289
-12916748 109 18201727223934747113
-13167372 99 18269556044612921121
-13583140 156 15430580836347601703
-13675066 3 17458062647215355967
-13785724 45 17547572578736725819
-14251764 75 17899710234475929996
-14445660 50 18409166632006751391
-15048467 5 18413387635523156433
-15188451 53 16009326408911559595
-15196674 1 18336543918972515110
-15342168 16 18261397792408573773
-15475509 35 16009584660272432202
-17834072 33 18341608239881985815
-17959699 21 18343865523873165953
-18186145 218 18335134306764298750
-19784866 9 18410290307136177290
-20157964 124 18338516336128209479
-20645477 56 17967807245811369335
-21033648 29 17458890588098299845
-21267235 1 18335703772257292178
-212847 35 18272647935154137208
-21652331 79 18408885105696310885
-22956985 138 13191438493158225081
-23402539 116 17918266558830247557
-23402655 69 18342736355902184990
-23559900 14 18343865494378412326
-25147074 1 18340750599211403183
-335352 9 18409729548143844534
-3472631 163 18272091617089306493
-34797466 226 15123217875857340105
-351380 3 8142083161206092825
-3545911 37 18408604755573484575
-4047638 21 18408886222224121590
-4214541 1 18410571812251622239
-4340502 62 17530688688960140227
-465052 167 7997963600653017849
-474 4 18334296487087666552
-5104073 3 18188484782735241778
-5283173 99 11095616546167475643
-542803 24 18060416911179725215
-543358 83 18412263917776172298
-54446538 1 18341612586283543689
-633830 44 18339922718510619902
-8272917 22 18341895147681446966
-960060 61 11887952176750805840
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-365.22
-12.62
-2.12
-0.79
-9.78
-0.33
--0.06
-6.28
--1.34
--1.35
--0.11
-0.51
-0.12
--1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-797.539
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966425.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966425.sdf
deleted file mode 100644
index 3e051d84fdd7f7b7977f1b6c0348608aa94ce876..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966425.sdf
+++ /dev/null
@@ -1,420 +0,0 @@
-49830538
-  -OEChem-10052115183D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-    4.3869   -0.8823    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2754    4.4613    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3324   -0.9300   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0058    4.4085   -0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4934   -3.1597   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0371   -0.4590   -1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3712   -0.4646    0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7309    2.1394   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0530    2.4270    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2856    0.8315   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9878    3.3952   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5250    0.1256    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9705    1.4481    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1948   -0.1803    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2340    3.8804    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0773    0.5007   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4205   -2.0168    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7657   -0.6711    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8986   -1.8595   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0549    0.4292    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4151    0.2538   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7077   -0.1363   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3700    0.1106    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7303   -0.0647   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6786   -3.0106   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8413   -3.8509    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2112   -0.6029   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3005   -1.0053   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7087   -0.7201    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6447   -1.3097   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5016   -0.7330    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4215   -1.3186    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8638   -1.0361    1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1693    3.5782    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6476    3.4468   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9776    1.7308    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8808   -1.2229    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8390    5.4024   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2752   -2.6593    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8883   -2.5113   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2466   -0.1902    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8935   -0.0417   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9553   -1.2192   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4357   -1.3282    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8078    0.6196    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3347    0.3061   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0921    0.0677    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9789   -0.2546   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4497   -2.3930   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1135   -3.9899   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4129   -2.5560   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2731   -4.8339    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5681   -3.2889    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9585   -4.0408    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1531   -0.6153   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0662   -1.5265   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0800   -0.5158    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4817   -1.5498    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4982   -1.0521    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 27  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 27  2  0  0  0  0
-  7 29  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830538
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-34
-82
-59
-85
-69
-89
-12
-84
-73
-106
-65
-91
-13
-15
-110
-14
-2
-105
-54
-3
-60
-76
-64
-47
-112
-45
-17
-22
-27
-20
-71
-81
-38
-5
-67
-96
-79
-44
-104
-97
-37
-77
-18
-111
-52
-109
-55
-93
-43
-42
-6
-78
-11
-57
-8
-87
-51
-63
-90
-48
-99
-103
-16
-70
-10
-9
-33
-36
-75
-100
-92
-4
-30
-98
-53
-95
-19
-80
-40
-41
-50
-62
-7
-74
-86
-68
-26
-49
-29
-28
-108
-24
-88
-113
-25
-72
-61
-58
-39
-107
-66
-21
-23
-32
-46
-83
-35
-56
-101
-94
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-11 0.44
-12 0.08
-13 -0.15
-14 -0.15
-15 0.54
-18 0.28
-19 0.27
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.1
-23 -0.15
-24 -0.15
-25 0.27
-26 0.27
-27 0.56
-28 0.14
-29 0.23
-3 -0.28
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-36 0.15
-37 0.15
-38 0.37
-4 -0.73
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.81
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.58
-7 -0.57
-8 -0.14
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 cation
-1 6 donor
-3 6 7 27 cation
-5 3 7 27 28 29 rings
-5 4 8 9 11 15 rings
-6 16 20 21 22 23 24 rings
-6 28 29 30 31 32 33 rings
-6 8 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.3771
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.028
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17676210151928009458
-10411042 1 18338795616551237912
-11411753 29 18113892758439915757
-11476731 38 18411423917654112942
-11607047 191 11312047739673415564
-11672396 167 18342729767818836743
-11761917 87 18335427863394712923
-12013929 2 18187642484884610959
-12047536 79 13038640487754010230
-13533116 47 18336261348774161569
-13673619 4 18040429984225077764
-13692115 27 18261946346344210288
-13782708 43 17531510041056743945
-14400156 188 18334011692487014474
-14675020 138 15267349530215323740
-14965480 1 17386020489628735875
-15131766 46 17836920471625819221
-15183329 4 17059506278591680641
-15419008 145 17275108289183554859
-1577012 14 17845374522126124645
-1754911 235 12901551230034473322
-17852330 31 18129938026102664883
-1818759 1 18409732837667261002
-19301679 30 18271245994190248798
-20105231 36 18259703393572610107
-20771845 65 18202561775041690496
-21049683 271 18114181922109147244
-21057603 43 18060418037379314840
-21130935 74 18267865180571205371
-21267235 1 18410853240136588934
-21365058 113 17821447967320131524
-21781055 127 16558208075735740044
-21927370 108 18340207380474428464
-23081809 10 17845370119768562173
-23522609 53 17843697792700895777
-23729398 52 18336550521340270500
-25242607 90 18200863008022928634
-255183 451 18410291402912351228
-3178227 256 18410291428165144698
-397830 11 17679585808167121433
-4403749 210 9943221771701395460
-45377200 153 15719969029035945609
-54039377 194 18410576154727471710
-54076057 127 18263083378267999752
-57527295 17 17460027384316144912
-6058803 2 17413290718062652765
-9962374 69 18342166804083331166
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-641.59
-31.25
-4.36
-1.44
-13.04
-4.31
-0.22
--41.18
--6.54
--14.68
--0.49
-2.17
--0.49
-0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1413.203
-
-> <PUBCHEM_SHAPE_VOLUME>
-349.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966501.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966501.sdf
deleted file mode 100644
index 45a77379ccb5ffea956f4d5fbcf202c07953ca5b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966501.sdf
+++ /dev/null
@@ -1,510 +0,0 @@
-49830722
-  -OEChem-10052120433D
-
- 47 49  0     0  0  0  0  0  0999 V2000
-   -8.0363    0.2977   -0.0039 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9174    0.6987    1.8168 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5630    1.8962    0.0437 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5500   -1.8358   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6340   -1.4006    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4519    0.1689   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8763    0.7897   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5887   -0.4300   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0932   -0.6648   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2936    1.0109   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9987    1.3027    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6176   -1.2546    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5587    1.0161    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8446    1.7587   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9280   -0.0110    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5000    1.4743   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5833   -0.2952    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4987    2.8629   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1308    0.4475   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0258   -0.8912    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4461   -1.0813   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4212   -0.1751    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7996   -2.1658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7496   -0.3530    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1031   -1.4375   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1280   -2.3439   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7925    0.6156    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8114   -0.4708   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8753   -1.0678    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5934   -1.2967   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7986    1.7852   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4868    1.2046    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2703    0.9187    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1373    2.3878    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4702   -0.5981    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0667    2.0464   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2006   -2.3592    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1590   -1.1028    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8630    3.6438   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3245    2.4854   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7945    3.3455   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4815   -1.8286    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0090   -0.6598    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1474    0.6713    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0513   -2.8793   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1319   -1.5942   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4031   -3.1880   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830722
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-108
-130
-103
-171
-55
-202
-70
-8
-168
-166
-20
-42
-138
-106
-123
-120
-160
-146
-191
-88
-34
-226
-197
-152
-48
-51
-218
-172
-228
-19
-173
-223
-214
-74
-198
-119
-80
-97
-137
-31
-94
-73
-116
-194
-98
-17
-199
-217
-77
-230
-121
-185
-136
-40
-110
-99
-33
-72
-179
-164
-76
-124
-131
-159
-90
-186
-27
-221
-117
-129
-45
-63
-68
-29
-149
-225
-190
-219
-178
-13
-140
-139
-38
-26
-150
-114
-203
-11
-227
-91
-101
-196
-58
-37
-115
-182
-46
-183
-187
-10
-143
-148
-128
-53
-193
-176
-81
-220
-144
-32
-43
-161
-158
-22
-211
-154
-167
-39
-102
-79
-69
-25
-162
-132
-61
-177
-127
-156
-170
-89
-50
-208
-157
-133
-145
-113
-75
-112
-188
-118
-215
-125
-57
-93
-209
-207
-184
-200
-3
-210
-78
-109
-62
-24
-23
-7
-54
-2
-189
-87
-180
-205
-86
-142
-195
-153
-36
-204
-105
-147
-222
-65
-141
-122
-35
-6
-224
-212
-213
-56
-169
-49
-216
-9
-155
-59
-111
-151
-126
-82
-14
-135
-201
-181
-92
-30
-71
-5
-85
-12
-134
-84
-66
-192
-96
-18
-47
-107
-83
-28
-52
-174
-165
-163
-95
-44
-67
-4
-41
-206
-100
-15
-64
-60
-16
-21
-104
-175
-229
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 0.21
-11 0.41
-12 0.67
-13 -0.14
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.14
-19 0.08
-2 -0.34
-20 0.42
-21 -0.14
-22 -0.15
-23 -0.15
-24 -0.14
-25 -0.15
-26 -0.15
-27 1.16
-3 -0.34
-35 0.15
-36 0.15
-37 0.5
-38 0.15
-4 -0.65
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.57
-6 -0.36
-7 -0.69
-8 0.05
-9 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-3 4 5 12 anion
-4 7 8 9 10 rings
-6 13 14 15 16 17 19 rings
-6 21 22 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.9994
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14692567737295956634
-100830 39 18341895143687452273
-10299344 5 18408886239425083234
-10674148 151 18187363221225350856
-11273773 118 16950555529339254261
-11315181 36 17131557236466948507
-11331351 85 18407761438766839685
-11719270 70 17203332217272356846
-11796584 16 17775009028447510550
-11973863 73 17750505196662918712
-11991303 11 15502663740717898986
-12236239 1 18341332296580435653
-12592606 108 18408040736453054223
-13885169 127 18202001010266052249
-13914758 101 18131074822525653265
-14216079 64 18408885110349909318
-14251752 14 18130790070731443145
-14347424 109 18131066065741815224
-14856354 85 15574720209932901523
-15021287 119 18186527613874126909
-15183329 4 18187075165826115591
-15475509 8 18187086152679447988
-1577012 14 18339647857314202269
-18335252 98 12107786289577700225
-18643901 69 18261396607741385662
-20105231 36 17240489104399317371
-21130935 74 18269834371156940690
-21267235 1 18040156223294635757
-21315763 28 18341048618644029455
-21781051 124 15791735209179148096
-21792961 116 15864061058062636384
-22224240 67 12031788059293874948
-23035841 295 18408319994994323682
-23081809 10 18340208617050431077
-23522609 53 18192458404763203189
-23559900 14 18263639748099207128
-23569917 315 18337113483899272151
-23569943 247 18189044322743866218
-24180151 214 11818988557174297580
-24771293 8 18118113900281854140
-28498 318 18411419488635423654
-3004659 81 18411978091580768690
-3103668 31 17968933076614653372
-34797466 226 13695589936591387562
-4073 2 18263083378183707706
-4258327 124 11743542354498920506
-4339292 15 15840975790132095023
-444769 64 18408326588333632179
-5080951 261 14835834149824537479
-5219985 9 18333730209336723444
-5381727 24 18272090505610687107
-559249 180 18273214227246541343
-59755656 215 18202570553152444255
-59755656 520 17603304886566132683
-6126387 218 18201716245998384498
-9689198 14 13695868125749532318
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-511.24
-25.16
-2.25
-1.11
-4.21
-0.24
-0.11
--8.73
-2.1
-0.59
--0.8
--0.2
-0.03
--2.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1094.523
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966514.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966514.sdf
deleted file mode 100644
index 851e49ba006ee3b20808fd7f0036a61208c057d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966514.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-18451199
-  -OEChem-10052115183D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -4.4882   -0.5087    1.8917 S   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4097    2.8038    0.7260 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1175    0.0210    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1677    0.8166    0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1439    0.7332   -2.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8241    0.2911   -2.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2671   -1.2656   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5514   -0.9382   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2305   -0.0585   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2607   -0.5188    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5078   -0.0047    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6154    0.4171   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8440   -0.7111    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0846    0.3234   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8082   -0.7956    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9301    0.4796    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3577    0.7702   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0413    0.3363    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3589   -1.9433    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8967   -1.0809    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4115    0.1514    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0113   -2.1282   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4240    1.2229    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9987   -0.2353   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7592    0.9093    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3189   -0.3386    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8413   -0.3606   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9922    0.9637    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9620   -1.1156   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2639    1.5328    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2337   -0.5463   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3847    0.7778   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3091   -1.1542    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1526    1.1142   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3219    1.3032    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0357   -2.7696   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0301    1.0101    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3753   -3.0936   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8831    1.9080    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1273   -0.9351   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9809    0.0016   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7738    0.5769   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5440   -2.1899   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5497    1.2176    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5239   -1.9067   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1765    1.6127    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8584   -2.1484   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1065   -1.1340   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3747    1.2212    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 44  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 48  1  0  0  0  0
- 32 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451199
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-32
-7
-33
-25
-5
-29
-31
-26
-10
-6
-14
-28
-21
-30
-22
-34
-12
-11
-9
-27
-23
-19
-2
-17
-24
-18
-4
-13
-16
-15
-20
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 -0.05
-11 0.04
-12 0.05
-13 0.05
-14 0.41
-15 -0.11
-16 -0.05
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.12
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.01
-25 -0.01
-26 0.69
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.28
-30 0.19
-31 -0.15
-32 -0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.4
-42 0.4
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 6 14 cation
-5 1 9 10 11 15 rings
-5 3 16 23 24 25 rings
-6 13 18 19 20 21 22 rings
-6 27 28 29 30 31 32 rings
-6 5 9 11 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198AFF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.1124
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17458343035275378826
-10076449 9 17748829609672603493
-10165383 225 18335139778832410091
-10299344 5 16774077363013349726
-10369192 42 18408600336606148967
-10625338 86 17748821916969464628
-106641 1 16225769614138798431
-10674148 151 15482664676190738462
-11315181 36 15985104124116535859
-12082328 90 18131632274978977295
-12089408 11 17346878944355358534
-12236239 1 17274819130758458883
-12664476 115 17894347787153944516
-12838862 33 16660635268361667095
-13560911 43 15791733001207443740
-14251764 18 13984662551492497506
-14251764 46 18343866610568359490
-15183329 4 16272209700268450566
-15419008 47 17967527978849522780
-15461852 350 17561082531609681703
-15510794 2 18041003929965222546
-16728433 281 15839882707448122721
-18643901 69 13110965327320230307
-21033648 29 18115580578214292744
-21150785 3 17203610376043541370
-21360443 120 16845577487281357311
-21792961 116 18040716922874896898
-24771293 8 17603867759484202333
-249057 3 17095529516862250766
-3092352 35 17918270948166031287
-395649 100 18337669823982187103
-44280117 145 18265618877999634899
-504579 68 16559032701283472992
-54039377 194 16415473900836171367
-58902169 19 17275097367309041428
-59521270 166 15410620242443944809
-59682541 35 17603588530020915409
-6081469 158 14189578525023975776
-6691757 9 14908187477930274295
-67123 10 18344146994834315051
-9953998 17 18040157331675766771
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-623.46
-32.7
-1.55
-1.52
-38.33
-0.21
-0.29
-8.19
-10.19
--1.08
--0.28
-0.48
-0.25
-3.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1388.561
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966524.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966524.sdf
deleted file mode 100644
index 67eb55212ca556c832b5e0f906ff3db8e005fe40..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966524.sdf
+++ /dev/null
@@ -1,485 +0,0 @@
-22607792
-  -OEChem-10052115183D
-
- 49 53  0     1  0  0  0  0  0999 V2000
-   -2.3829   -0.6040    0.2391 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3818    1.9136   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4781   -2.1413    1.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2258    1.8423   -2.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2956    3.2257    1.8521 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2194   -1.5166   -0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1479   -0.2539   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6995    1.1256   -0.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6390   -1.0961   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4233   -1.8357   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6522    2.0076   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3467   -2.4822    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2651   -1.3038    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3776   -2.0179   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2725   -3.3050    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2967   -2.8382   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2469   -3.4708    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2823    2.1254   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0270    1.7331    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0718    1.4977   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2937    1.0984    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5553    0.7122   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5122    1.6767   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0686   -0.5923   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3416    2.9724    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8644    2.5977    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9221    0.8848   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9095   -1.6955   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6894   -0.2599   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3721   -0.1072   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9528   -0.8096   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5424    0.9858   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5905    1.6643    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9755    3.0564   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1999   -0.9368    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6957   -2.4633    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3980   -1.5336   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6601    2.7147   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9632    1.2902   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2326   -3.7977    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5114   -2.9844   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6023   -4.1035    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0013    0.8393   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6653    2.7484   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2378    3.5207    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6809    2.8233    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3622    1.8702   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5660   -2.7189   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7490   -0.1861   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607792
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-69
-23
-179
-97
-29
-113
-187
-57
-15
-157
-134
-155
-72
-44
-175
-74
-142
-67
-151
-56
-26
-169
-198
-89
-55
-25
-79
-191
-195
-168
-149
-192
-88
-43
-38
-96
-70
-129
-61
-78
-178
-103
-7
-66
-196
-172
-160
-161
-81
-64
-60
-104
-37
-39
-71
-144
-84
-73
-12
-166
-188
-75
-183
-106
-98
-115
-40
-109
-102
-121
-30
-193
-28
-107
-94
-112
-164
-85
-31
-33
-180
-122
-117
-24
-93
-111
-185
-11
-170
-136
-158
-16
-135
-83
-124
-8
-181
-46
-143
-21
-52
-80
-13
-140
-32
-130
-154
-54
-87
-120
-173
-145
-128
-14
-63
-132
-41
-9
-18
-48
-186
-108
-163
-19
-53
-51
-17
-90
-194
-92
-27
-146
-77
-189
-82
-5
-197
-139
-42
-6
-95
-22
-20
-123
-174
-177
-10
-126
-138
-150
-59
-167
-184
-3
-162
-34
-76
-125
-101
-86
-110
-47
-119
-114
-118
-36
-182
-190
-50
-133
-153
-105
-156
-171
-152
-131
-137
-99
-4
-49
-65
-2
-91
-176
-127
-58
-116
-148
-45
-159
-147
-165
-141
-62
-68
-100
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.08
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 0.05
-2 -0.36
-20 -0.15
-21 -0.01
-23 -0.15
-24 0.04
-25 0.16
-26 0.16
-27 -0.15
-28 0.16
-29 0.16
-3 0.03
-35 0.15
-36 0.27
-37 0.15
-38 0.36
-39 0.36
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 1 21 22 23 24 rings
-5 3 9 10 12 13 rings
-6 10 12 14 15 16 17 rings
-6 5 18 19 20 25 26 rings
-6 6 22 24 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0158F7B000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.6479
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.054
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 14520033011898906438
-10764073 3 10766146680298311718
-1100329 8 18339916112613827138
-11014199 57 17690842255287073482
-11135609 187 18334579074535415829
-12166972 35 17896037642036678798
-12788726 201 18201167576347466152
-1361 2 18042131014808447804
-14068700 675 18118961391712724874
-14117953 113 17617371788479737095
-14178342 30 17837768925044370176
-14787075 74 18410860970708671215
-14931854 50 18339374032138294516
-15001296 14 17914034655035258591
-15183329 4 18342176636249947597
-15250474 111 18338515227673641529
-15927050 60 17839451525220672956
-15968369 153 17842267357768632583
-16114785 44 15617467280554022072
-17134984 74 18334574693889650943
-17138139 8 18199186363752130516
-17492 54 18336277820331859596
-19026451 147 18337666412975749050
-19319366 153 18334289885850286630
-20028762 73 18269554953823519110
-20715895 44 17468184553750662941
-21133410 52 18116983400581381570
-21421861 104 18124053246692166249
-21703447 108 17988634242347208241
-22393880 68 18338242557105406252
-23559900 14 17769941177454600903
-3004659 81 18335984190128456372
-3298306 158 18339077224080636339
-338550 245 18265327485778978871
-3680242 22 18264489494800014435
-404807 78 17606413304516751651
-4573279 79 15433372350478794890
-463206 1 18270676588716410599
-484989 97 18263939880662193506
-513532 50 17775282815817382546
-5171179 24 16980402068860209816
-5265222 85 17616813675050822952
-5776283 40 17834123317843722020
-59755656 215 18335698386573680709
-6669772 16 18055622073751600856
-9896288 288 17556296168995284584
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.86
-12.53
-4.38
-1.41
-15.91
-0.72
-0.14
-0.92
--4.65
--2.88
-1.48
--1.55
--0.25
--1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1269.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966628.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966628.sdf
deleted file mode 100644
index 80f54f9eb074f683d02d59152a21003d6d5f48a3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966628.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-44415997
-  -OEChem-10052115183D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -2.1446   -1.8463   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0410    2.9212    0.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0753   -1.2443   -0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5724   -3.5518   -0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1998    0.3536    0.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9162    2.5766    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5824   -0.4681   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5596    1.5416    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6380   -0.0019    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9474   -0.3412   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1884    1.4192    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4996    1.0793   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8237   -2.2307   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3552   -1.6550    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3287   -0.6188    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3251    0.7302   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7440   -2.9779    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7273   -3.8917   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5049    1.3084    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4944   -0.8218    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4545    1.5422   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8317    2.8648   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0398    3.3123   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8848    0.1703   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2745    0.9079    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6436   -0.0334    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2696   -0.6819    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6616   -1.0420   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8682   -0.6207   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2633    1.6941    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4765    2.1174    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8655    1.7579   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4997    1.1124   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8332   -2.5850   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1276    3.2104    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9759    2.9772    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7702   -3.3140    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9360   -4.9545   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8956   -1.6849    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0944    0.4956    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5175    1.1671   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1931    3.5307   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3497    4.3406   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 35  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44415997
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-47
-63
-59
-26
-88
-9
-18
-38
-14
-92
-90
-56
-75
-22
-74
-42
-10
-4
-78
-73
-48
-28
-87
-57
-61
-79
-17
-37
-71
-76
-51
-53
-19
-91
-65
-16
-29
-81
-13
-50
-12
-69
-89
-82
-64
-33
-23
-77
-41
-2
-67
-43
-45
-93
-58
-86
-21
-66
-46
-30
-94
-72
-20
-44
-7
-39
-70
-62
-84
-68
-15
-80
-83
-34
-55
-49
-40
-11
-85
-25
-24
-8
-36
-60
-35
-54
-52
-6
-5
-27
-3
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.87
-13 0.72
-14 0.36
-15 -0.05
-17 -0.15
-18 0.16
-19 0.11
-2 -0.99
-20 -0.3
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.62
-34 0.4
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-7 0.37
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 1 3 4 13 cation
-5 5 15 16 19 20 rings
-6 3 4 13 14 17 18 rings
-6 6 16 19 21 22 23 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02A5BBFD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.8142
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 13552899866198954364
-10411042 1 17545880434562679703
-10483366 6 18194144949127362702
-10708813 3 18190459556963383180
-10937287 8 18339081600283266613
-11370993 70 18411412951336626329
-11640471 11 18060143094229982155
-11725454 13 16952222397467499207
-12107183 9 18263909069273103144
-12173636 292 18052532463499941030
-12403259 327 17095250180868847139
-12403260 363 18338220678447483079
-12633257 1 17821719516315469632
-12788726 201 17909260630802105855
-12978246 48 18264770037668432457
-13140716 1 18334858350509365962
-13583140 156 17603578647259444115
-13590594 115 17618508683513887394
-138480 1 17978230456807259031
-13965767 371 18265310873061769176
-14251764 38 18407762538794431251
-14251764 75 18339094781913217689
-14767858 380 18127390454268045423
-14790565 3 18334863857190735404
-15003188 8 18337940199792142584
-15420108 30 18199166443942588514
-15475509 8 18270130011558097694
-1601671 61 18334860489872460886
-17810953 82 18339367336311088369
-20157964 124 18337950074876809677
-20567600 299 18267578022873051857
-20715895 44 18194114128162841137
-20739085 24 18264206907532093362
-21033648 144 18041551529388581581
-21298829 104 18269267959682002985
-21860390 5 18127975196041416775
-21864079 5 18338803419504066127
-22749437 52 18412262869566820705
-23558518 356 18410008866604659539
-245318 6 18042419069759289613
-328310 1195 17898268543098398973
-397830 11 18117019719235715265
-474 4 18410571752206573547
-5048184 11 18337959020328394437
-513202 73 17395263864871413746
-6328613 192 18336549434581260076
-6523845 18 17980801316871981177
-7064713 232 18340474651741265784
-9980921 221 16963823649585416836
-9981440 41 18338793524174178179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-9.16
-4.65
-1.06
-7.6
-1.71
-0.07
--8.1
-1.42
--2.11
--0.84
-0.4
--0.41
--1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.132
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966703.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966703.sdf
deleted file mode 100644
index c91bc3908834823df3f7818f54e9021d1f979d7f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966703.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-3453573
-  -OEChem-10052115183D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-    2.1999    1.8570    1.9200 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1579    1.9754    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9782   -2.2962   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1067   -3.5424   -0.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3380   -3.1884   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7512    0.2776   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1352   -1.1357   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2485    1.0706    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9774   -0.1173    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6410   -1.1488   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5406   -0.1318    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7400    1.0586    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1293   -1.4389    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2847    0.1610   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3888    1.0079   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3582   -2.4804   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2644    0.9302   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4061   -1.9458    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0632    1.8742    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1259    0.9554   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6670   -1.3936    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7261    2.8477   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7888    1.9288   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5889    2.8751   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3757   -1.6454   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5934   -1.7321    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6540    0.6569    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5766    2.1148    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7529   -0.0173    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7576    1.1496   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6775   -0.4096   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6032   -0.3466    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8391    2.0067   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3087    1.1329   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7570    0.4544   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5647   -3.0135   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0911   -3.8525   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5052    0.2335   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1434   -0.7527    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4889   -0.7966    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3734   -2.1870    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3488    3.5843    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6810    1.9510   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1048    3.6332   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3453573
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-1
-5
-6
-2
-8
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.19
-10 -0.04
-11 0.46
-12 0.49
-13 -0.18
-16 0.37
-17 -0.14
-18 -0.33
-19 0.19
-2 -0.57
-20 -0.15
-21 0.18
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.58
-36 0.4
-37 0.27
-38 0.15
-4 -0.71
-42 0.15
-43 0.15
-44 0.15
-5 0.3
-7 0.14
-8 0.06
-9 -0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 5 donor
-3 3 4 16 cation
-3 6 14 15 hydrophobe
-5 4 5 13 16 18 rings
-6 17 19 20 22 23 24 rings
-6 3 9 10 11 13 16 rings
-6 6 7 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-34
-
-> <PUBCHEM_CONFORMER_ID>
-0034B28500000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.841
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.791
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11640471 11 17390785935667107676
-12035759 4 18340506490217390278
-121448 382 17984153822362232640
-12422481 6 17971158566280920512
-12633257 1 13624639687590303669
-12788726 201 17392754766145938874
-13132413 78 17983018851521137328
-13134695 92 17968653800886965838
-13140716 1 18341324591187996283
-133893 2 18043837340610550481
-13583140 156 17603582985534979291
-13681431 1 18118137878561066902
-13965767 371 17897989459806970556
-14181834 199 18335704909980111310
-14955137 171 17766034647027159834
-15463212 79 17467075584631411108
-1601671 61 18336543820578663918
-16945 1 18271241603963733914
-17134986 127 18190752014319045812
-17357779 13 17975398127680695759
-17492 54 18042427789006669206
-17980427 23 17986947453679900489
-1813 80 18045789991968442194
-18769570 83 16953654944584441020
-18785283 64 18261402147769019159
-19591789 44 17403179695465908707
-20510252 161 17474402742660368424
-20600515 1 18122916326025972070
-21304253 335 17842838824436006177
-21524375 3 17971476444645869112
-22149856 69 18340772637622003051
-2334 1 18197494249569456987
-23419403 2 17836328637415016192
-23557571 272 15267340678799299203
-23559900 14 18411692180224763619
-350125 39 18336835306639007195
-394222 165 18042678588604083592
-46194498 28 18187917336525840669
-474 4 18260266386369299755
-5845 1 11123689955203759140
-6443956 14 18194962937531363016
-6992083 37 17550402738782154377
-7364860 26 18412825767801215026
-81228 2 17252599980171245842
-9981440 41 18121494919235778544
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.82
-6.6
-3.77
-1.52
-7
-1.53
--0.13
--1.69
--0.33
--4.15
--0.88
--0.41
--1.13
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1032.174
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966722.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966722.sdf
deleted file mode 100644
index 9aa8f24966ea537c78f8395b67e4dd1d16c5690d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966722.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-14983992
-  -OEChem-10052115183D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -7.3967    1.7599   -0.6879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8501   -3.8190   -0.2453 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2824   -0.4789    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9079   -2.2138   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2065   -1.5153    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6001   -2.5699    0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4613   -1.2130    0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2726   -0.1976    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5948    1.1491    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7159   -0.1915    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4654   -1.4100    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4663    1.1675   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7360   -0.3998    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1432    2.2842    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9284    0.0225   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1502    2.3935   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0484   -0.3938    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5266    3.5100    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2407    0.0283   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3800    3.5646   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3006   -0.1798   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9835   -2.4573    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6449   -0.4997    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5328   -1.0321   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8867    0.7130    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6986   -0.3299   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0524    1.4151    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9583    0.8938   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0422    0.3041   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5829   -0.5675    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0303    2.2548    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1131    0.1808   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5061   -0.0603    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0741   -0.9548    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0362    2.4383   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8744   -0.5552    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9386    4.4217    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4371    0.1938   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0988    4.5192   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3224   -0.1754   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1325   -3.4378    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8247   -0.6731    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3702   -1.9319   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1875    1.1285    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3889   -0.7398   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2416    2.3676    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14983992
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-30
-29
-26
-6
-98
-58
-74
-62
-59
-66
-82
-61
-86
-9
-37
-49
-77
-46
-69
-79
-99
-84
-104
-70
-24
-57
-51
-23
-17
-90
-47
-45
-85
-92
-14
-22
-101
-5
-1
-19
-27
-20
-102
-95
-35
-73
-18
-94
-87
-50
-64
-12
-42
-100
-91
-16
-44
-8
-43
-72
-103
-13
-21
-15
-34
-68
-11
-60
-96
-32
-81
-54
-71
-28
-78
-83
-76
-63
-7
-41
-75
-56
-48
-52
-39
-67
-25
-3
-36
-38
-2
-53
-88
-40
-33
-55
-97
-80
-10
-31
-65
-89
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.18
-10 -0.14
-11 0.57
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.38
-20 -0.15
-21 -0.15
-22 0.5
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.18
-29 0.15
-3 -0.68
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.43
-6 -0.43
-7 -0.55
-8 0.63
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-6 10 13 15 17 19 21 rings
-6 23 24 25 26 27 28 rings
-6 9 12 14 16 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00E4A33800000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.2943
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-52.336
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18409730698387880201
-11273773 38 18334018310920607397
-11479125 193 15649334266540915820
-11513181 2 17840026574170788502
-11646440 116 18271818921078373121
-12011746 2 18411984641453426165
-12107698 1 18195528314585106919
-12166972 35 18202001079470813065
-12633257 1 18335695057520319511
-12788726 201 18260831454400961856
-12838862 33 18336809919493502425
-13402501 40 18335699416959818741
-14068700 675 18131067117328619769
-14117953 113 18412258403444703909
-14931854 50 18270117908039732933
-15064981 194 18341904026306781709
-15081414 286 18269006314230810803
-15183329 4 18411141320266488163
-15238133 3 18187079572710403410
-1601671 61 18411421708970095722
-16087824 20 18336826381971649621
-17492 89 17979071909836761107
-18608769 82 18188220900730766555
-18681886 176 18201710795347412011
-19319366 153 17604143748970505378
-21033648 29 17560791173723728714
-21285901 2 18129673997789116494
-21298829 104 18269556044982420081
-21421861 104 17896028855045437826
-22393880 68 18337670935713266443
-23559900 14 18272083963357520529
-23576562 1 18189903195842988397
-335352 9 18410291419321671381
-437815 12 17989213633545505964
-58260988 393 14345791600584755231
-59755656 215 18341892957347768069
-6009941 240 17240209837104336002
-6328613 192 18334862765931262940
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.26
-15.41
-3.72
-1.2
-9.64
-0.2
-0.08
-1.83
-3.82
-2.3
--0.08
--0.99
-0.05
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1183.38
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966808.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966808.sdf
deleted file mode 100644
index a5eb0e2e808a7b926909597d75c2a46f67440d3b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966808.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-135515045
-  -OEChem-10052115183D
-
- 36 40  0     0  0  0  0  0  0999 V2000
-    3.9384    1.3789   -0.0041 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3669    3.9494   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3641    1.6814   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6799    2.7845   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7023   -0.4990    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7060    1.5696   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6572   -1.6152    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4827   -0.7738   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1365   -2.2311    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3420   -3.1107   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6183   -2.6577    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8002   -0.3310    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0050   -1.2192   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5991    0.3338   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2634    1.5326   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2181    0.4328   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2907    2.9199   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8548    0.2403    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1450   -0.3893    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2449   -1.7763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2997    0.3853    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5128   -2.3351    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5205   -0.2702    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7891   -2.4949    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3151   -2.4382   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5104   -3.0680   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1209   -4.1548   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4462   -3.3334    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4580   -2.7236    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4372   -1.2120   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7725   -0.8557    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2822    3.6012   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3764   -2.4266    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2838    1.4703    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6453   -3.4120    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4510    0.2881    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 22  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135515045
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-12 -0.14
-13 0.18
-15 0.1
-16 0.19
-17 0.64
-18 0.46
-19 0.05
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-3 0.56
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.49
-5 -0.57
-6 -0.71
-7 -0.62
-8 -0.18
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 4 donor
-1 7 acceptor
-3 5 6 18 cation
-5 1 8 12 14 15 rings
-5 3 5 6 16 18 rings
-6 3 4 14 15 16 17 rings
-6 7 19 20 21 22 23 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813CBA500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.7116
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.955
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338517443760715118
-10622 236 17700672211736751927
-10906281 52 18188787161534364616
-10967382 1 18338799030611959500
-1100329 8 17979915244298490764
-11045515 52 18114463366277723517
-11963148 33 18335975484805676354
-12107183 9 18269848519322468249
-12553582 1 18340474621607890366
-12788726 201 18189897509105691826
-13004483 165 18340197501527310739
-13140716 1 18270399361014131856
-13533116 47 18268711778891757195
-13544653 18 18334301954470238427
-138480 1 18410856602779873284
-13955234 65 18053667163984638561
-14117953 113 18200313213068915543
-14767858 380 18262253196155933310
-14790565 3 17760934339273057188
-14863182 85 18337113479407833566
-14866123 147 17907861704482681417
-15042514 8 18123470479722555016
-15196674 1 18410574006874519283
-15250474 111 18056470875818098423
-15352361 1 18410573959429516395
-15475509 84 17845943930982788449
-15927050 60 17765153165788980948
-16087824 20 18193840328488224509
-17492 89 18194681463293754270
-19141452 34 18196659484194853577
-20028762 73 18272646853023897758
-20645477 70 18334291015177960091
-21033650 10 16588583085280984141
-21065198 57 18338517573063037899
-21250096 35 18411418406003127499
-21267235 1 18411426089652264238
-21279426 13 18262792970228500133
-21478907 32 18337953376772918537
-221490 88 18263369251259449451
-22950370 63 18410578379108872675
-23559900 14 18338791334130941497
-239999 70 18202009854315916934
-2871803 45 18261109656080147826
-3004659 81 18114180817917637630
-314173 41 18411143558013235759
-314194 84 18340487880308998451
-335352 9 18410573943104040533
-33824 294 18338796822924883962
-3421961 26 18412260670453855536
-3882209 13 17108713516427391035
-4073 2 18114748264675581019
-4214541 1 18410573977278967269
-46194498 28 17531525507281554181
-463206 1 18336828692326412146
-465052 167 18343306971971718958
-5104073 3 18343582919235355657
-5283173 99 18042677313257636101
-5309563 4 18411981347282491150
-59755656 215 18408608093554247542
-6443956 14 18408324401556754044
-7164475 11 18335143034075047492
-7970288 3 18337668607741609842
-8863177 126 17896898736273055043
-9709674 26 18190745426245681339
-9981440 41 17257648349287947201
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.4
-11.25
-3.8
-0.61
-8.87
-1.45
-0
--8.75
--0.21
--2.13
-0.05
--0.09
--0.06
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1003.231
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966816.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966816.sdf
deleted file mode 100644
index a08a4d17637e79bb3885b93669ba66bf204876d1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966816.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-49830693
-  -OEChem-10052120433D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -6.9110    0.8261   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7061    1.0140   -0.0021 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0773    1.9636   -1.0851 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0793    1.9642    1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7100    1.0864    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0096   -0.5034    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4118    1.9281    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1871   -1.2030    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2649   -0.0466    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4492   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1669    0.2842    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5589    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6398   -1.6733   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0121    1.6630    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8325    0.0278   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9249   -2.2083   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0224   -1.3564   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1570    2.4336    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3399   -0.0833    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6019   -1.2247    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6149   -0.1173    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2219   -2.4638    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3292   -1.3045    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6120   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3517    1.1804   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8205   -2.3846   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1334   -1.5086    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0818    2.2059    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0692   -3.2844   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0287   -1.7647   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0996    3.5173    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7361   -2.1144    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6574   -3.3905    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4134   -1.3287   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1353   -3.4471   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830693
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-16
-6
-17
-15
-14
-8
-7
-9
-10
-4
-23
-12
-5
-18
-2
-24
-3
-11
-13
-21
-20
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 0.19
-16 -0.15
-17 -0.15
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 15 16 17 rings
-6 7 10 11 12 14 18 rings
-6 9 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.1667
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18410012126167455666
-10835480 77 18409722933535616373
-10968037 39 18410011048916492055
-11524674 6 16415477160568909783
-12107183 9 17617094707291578058
-12236239 1 18260830388906375447
-12516196 113 18273213110211893073
-12616971 3 17917417706105585110
-13073987 5 18410856533869992457
-13167823 11 18410290268297348650
-13533116 47 18410855430527926346
-14251732 16 18411418436057290635
-14341114 176 18410578366313531191
-14461889 52 18337105769815398370
-14528608 73 18410859863076405774
-14904525 67 15913609466804165899
-14933364 13 18412827979915009704
-15196674 1 18410573955118387042
-15927050 60 17479734262007296708
-15961568 22 18187087265208321356
-16110190 28 18342461435240850591
-17834072 33 18410575067646928430
-17844677 252 18339649931994006250
-17857418 61 18410293614345416943
-1813 80 17022907821919835268
-18335252 98 18409172138307935779
-20511986 3 18186790371108814575
-21236236 1 18340769252554309395
-21267235 1 18339086994794040303
-21315763 129 18336544907242001164
-23522609 53 18058475186657368353
-23559900 14 18339916113157107297
-239999 70 18271811164626607174
-245318 6 17098920535962920524
-3004659 81 18336265648495224362
-3246875 12 18268706302586909008
-329604 57 18201720639280657200
-335352 9 18411416195186831133
-34797466 226 17846505833058517164
-350125 39 18412825806878173601
-3545911 37 18410293605697505524
-4073 2 18114187457842340146
-4214541 1 18338798905846898339
-4325135 7 18409449197925988052
-497634 4 18410857612350356749
-5104073 3 18411137991746059826
-513532 50 18342189847705831918
-5312625 73 18342174501033379954
-67856867 119 18189340228662601549
-7495541 125 17917986179091491402
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.6
-18.22
-2.65
-0.65
-3.38
-0.11
-0
--0.54
-0.01
-0.83
-0
-0.3
--0.11
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1014.218
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966836.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966836.sdf
deleted file mode 100644
index 56d38e81c8b71b69a1549ec0e772701d7d9355b2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966836.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-11719226
-  -OEChem-10052115183D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -8.0069    0.7723   -1.7799 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6796   -0.3454    2.2338 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6354    1.1948    1.0430 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8181   -0.8934    0.4640 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6089    0.0584   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5132    1.3113    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6204    2.2394    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6061   -1.0101   -0.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2521    2.1230    0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7832   -0.5882    0.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0558   -0.2961    0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5977    0.2381    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7768   -0.8781   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9572    0.0954   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3540   -0.8029    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4567    1.5813    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3943   -2.0560   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8188   -1.0948    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5008   -0.4391   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5941   -0.6598    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7717   -2.0620   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4418   -1.0235    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1237   -0.3676   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9102    1.6642    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3249   -0.0242   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7066    0.1384    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8016   -0.2424   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4556   -0.1312    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4098    0.3448   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8093    0.5113   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6608    0.6145   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9329    0.0277    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8208   -2.9610   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4649   -1.3795    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8979   -0.2078   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2657   -2.9728   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0429   -1.2535    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5360   -0.0788   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0097    2.4821   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2496    1.9801    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4935    0.8039   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3732    1.6198    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1725    3.0937    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0933   -0.8151    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3661   -0.4221    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0615   -0.5614    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5726    0.4472   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7426    0.9050   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 14  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 32  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11719226
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-15
-12
-19
-4
-18
-14
-10
-3
-20
-16
-7
-17
-9
-11
-6
-2
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 -0.55
-11 -0.55
-14 0.11
-16 0.37
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.12
-21 0.16
-22 -0.15
-23 -0.15
-24 0.26
-25 0.12
-26 -0.14
-27 0.69
-28 -0.15
-29 -0.15
-3 -0.34
-30 0.19
-31 -0.15
-32 1.16
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.34
-42 0.4
-43 0.4
-44 0.37
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-5 -0.57
-6 0.31
-7 -0.71
-8 -0.57
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 11 donor
-1 5 acceptor
-1 9 donor
-3 6 8 14 cation
-3 7 9 16 cation
-5 6 7 12 14 16 rings
-6 15 18 19 20 22 23 rings
-6 25 26 28 29 30 31 rings
-6 8 12 13 14 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-00B2D23A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.8139
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.91
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17530679926604246896
-10050765 1 14978238514180333423
-10299344 5 17203608181510360591
-106641 1 15502373457216547452
-11136131 41 15647602373056267339
-11181472 205 17274554117563076153
-11315181 36 18335136476545709421
-11719270 70 15719389516971445986
-12082328 90 18131070429438935687
-12089408 11 17060336318631501935
-12741549 16 11095883728031634154
-13560911 43 14851609873296650005
-13617811 41 14620801505175420120
-14040222 383 15791741823249383649
-14068700 675 15913607276592202137
-14118638 360 16878218672180012043
-14251764 18 16917347026658125239
-14461889 52 16732704943482989155
-14856354 85 16917061192600924045
-14933364 13 18411136935104872460
-150020 25 18187081737357862413
-15183329 4 14979960280490618699
-15276724 80 18060698372918833664
-15419008 47 18040710364128332613
-15461852 350 15051724297547461949
-15510794 2 17967813833911717706
-1577012 14 17489864946905993806
-15840311 113 18413112775429123724
-18335252 114 18273207608675505748
-18608769 82 17313101964567254639
-20157964 124 18342738516750867174
-20554085 129 17022899052150426826
-20771845 140 15285346350563425360
-21033648 29 18115300224371778600
-21130935 74 16733537213713793243
-21521721 280 18413388743772645834
-221357 26 18413103940855650608
-22149856 69 16660925452851377501
-22224240 67 16588023519703633226
-22956985 138 14926164355726544890
-23522609 53 16916806105133056097
-23576562 1 16342562032732978992
-24771293 8 17532088470657908500
-249057 3 18272087206638077702
-255183 451 17272867412036816526
-2747138 104 17821452348328911605
-3004659 81 15123503731452805322
-3092352 35 17632295683279393095
-335352 9 15267339614048290601
-34797466 226 18413108342959622462
-397830 11 18116160037267781867
-4073 2 18336548313014768010
-4093350 32 18343019978478737718
-5109719 28 17530974608864368724
-5758199 1 17821447950139787563
-58902169 19 17561075943219780780
-59682541 35 17022903475286570721
-67123 10 18343303682770276099
-9663363 56 16950565494533655995
-9689198 14 18407759218631866855
-9953998 17 17967819349883595787
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-593.69
-31.53
-1.64
-1.45
-27.73
-0.31
-0.06
-7.77
--0.81
--4.42
--0.13
-2.75
--0.02
-2.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1321.474
-
-> <PUBCHEM_SHAPE_VOLUME>
-318
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1966842.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1966842.sdf
deleted file mode 100644
index 799a03db982f8c8772fc10d6679dfe9a4387257f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1966842.sdf
+++ /dev/null
@@ -1,633 +0,0 @@
-49830401
-  -OEChem-10052115183D
-
- 74 79  0     0  0  0  0  0  0999 V2000
-    5.4641    0.2639   -2.9358 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6529    2.6009    2.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5974   -0.7258    0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1570    0.2937   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6896   -1.6064   -1.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1584    2.1383   -2.8349 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6983    0.8852    1.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0925    2.1428    2.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4170   -3.0145    0.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8195    1.1593    3.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2839   -0.3657    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0088   -1.5373   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1286   -2.5725   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3580   -0.4867   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8191    0.1372    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8447    1.4837   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7843   -2.2891    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0410    3.1557   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4641    3.3578   -2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6164   -3.8637    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7524    2.5576    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0722   -3.2972    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2173    2.7458    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5956    1.6330   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4877   -0.1398    2.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2600    1.3579    2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1109    2.7794    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3995    3.3778   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7600   -4.8716    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4157   -4.5884    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9345    3.1895    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9367    0.4030    3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8620    1.2033   -3.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0961    2.4577   -3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0869   -1.7881    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5555   -1.9202    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4921   -1.5772   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9382   -0.2656   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9132   -2.5714   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1556    1.3017    3.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8055    0.0520   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7805   -2.2539   -2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2264   -0.9421   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7565    2.1770    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4530   -1.2784   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2169    3.7490   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2862    4.1545   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6619   -4.1015   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8442    2.6332   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2246    2.4849   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3867   -0.7423    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2653    2.3516    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0535    3.6953   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1400   -5.8768    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2400   -5.3838    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9939    3.3634    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9666   -3.8095    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3920    0.2395    4.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5328    0.8993   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3933    0.2828   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4680    1.6226   -4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6045    2.9552   -4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5810    1.5474   -4.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8981    3.1082   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7415   -1.2617    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7891   -2.9277    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6162    0.5189    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5707   -3.5964   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3688    1.2624    4.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4185    0.5280    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0867    1.1239    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1513    1.0736   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1080   -3.0277   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9010   -0.6947   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 27  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 35  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 44  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 29  2  0  0  0  0
- 20 48  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 32  2  0  0  0  0
- 25 51  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 39  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 67  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 72  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 73  1  0  0  0  0
- 43 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830401
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-151
-15
-142
-233
-265
-252
-71
-41
-104
-24
-270
-221
-106
-297
-180
-244
-183
-113
-276
-159
-34
-100
-225
-280
-227
-236
-8
-217
-215
-274
-85
-103
-20
-114
-172
-238
-169
-66
-168
-204
-288
-212
-53
-48
-206
-259
-6
-69
-99
-231
-21
-82
-186
-177
-81
-224
-167
-249
-158
-211
-131
-133
-257
-16
-144
-261
-272
-9
-290
-51
-164
-179
-109
-295
-189
-220
-26
-25
-47
-161
-239
-137
-166
-148
-229
-110
-203
-208
-138
-120
-250
-14
-40
-119
-200
-279
-298
-222
-73
-234
-112
-44
-155
-284
-18
-115
-88
-74
-194
-191
-258
-58
-291
-65
-123
-285
-157
-228
-247
-54
-105
-145
-118
-83
-271
-245
-43
-242
-278
-190
-125
-27
-197
-116
-237
-146
-19
-273
-187
-17
-277
-46
-192
-139
-170
-185
-96
-52
-80
-60
-263
-11
-232
-10
-5
-12
-253
-89
-13
-289
-135
-62
-143
-266
-152
-64
-92
-98
-176
-293
-296
-3
-57
-299
-140
-199
-283
-33
-154
-163
-301
-216
-300
-246
-97
-287
-56
-213
-205
-149
-268
-195
-28
-49
-121
-165
-126
-184
-42
-269
-281
-256
-264
-22
-214
-282
-153
-2
-175
-39
-90
-260
-160
-171
-124
-173
-162
-30
-95
-201
-35
-181
-267
-219
-196
-141
-178
-68
-255
-286
-107
-210
-50
-94
-182
-38
-198
-91
-240
-61
-136
-29
-86
-193
-31
-241
-59
-101
-23
-117
-202
-230
-262
-111
-150
-122
-77
-174
-67
-275
-72
-156
-188
-251
-87
-218
-7
-130
-4
-223
-32
-207
-292
-75
-128
-93
-132
-243
-209
-79
-129
-78
-108
-294
-70
-36
-55
-134
-248
-254
-63
-127
-37
-76
-102
-84
-235
-226
-147
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.16
-10 -0.62
-11 -0.2
-12 0.17
-13 0.05
-14 0.24
-15 0.36
-16 -0.18
-17 -0.15
-18 -0.14
-19 0.41
-2 -0.36
-20 -0.15
-21 0.1
-22 0.12
-23 -0.15
-24 -0.05
-25 -0.15
-26 0.72
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.16
-33 0.27
-34 0.27
-35 0.57
-36 0.2
-37 -0.14
-38 -0.15
-39 -0.15
-4 0.33
-40 0.28
-41 -0.15
-42 -0.15
-43 -0.15
-44 0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-58 0.15
-6 -0.81
-67 0.15
-68 0.15
-7 -0.62
-72 0.15
-73 0.15
-74 0.15
-8 -0.6
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 6 cation
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 4 5 14 cation
-4 7 8 10 26 cation
-5 1 4 14 16 24 rings
-5 4 5 11 12 14 rings
-6 13 17 20 22 29 30 rings
-6 18 21 23 27 28 31 rings
-6 37 38 39 41 42 43 rings
-6 7 10 15 25 26 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-147
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.302
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18273498957581466186
-10190206 1 18263949755408536548
-11093857 51 18336265742757794982
-11445158 3 16969729693024640017
-11513181 2 18129960965586348495
-14400156 266 18195253218452671238
-15264996 19 17986972760123561593
-15324884 4 17411905368431308594
-16067690 210 16298933278762720719
-161222 619 17626916988286778336
-17809404 112 15575009346250306419
-20587220 17 16485830593251206969
-20764821 26 18125432021277453123
-24941158 1 15194698174440219330
-469060 322 18261106327438373581
-50150288 127 17630342839222680257
-54131252 126 17535714470927890037
-6371009 1 18335417937957614270
-86090 222 18128518544101780483
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-842.16
-11.24
-5.75
-3.99
-6.16
-3.33
-0.77
-2.89
--7.61
-1.27
--0.33
--1.6
--3.45
--2.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1839.953
-
-> <PUBCHEM_SHAPE_VOLUME>
-461.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967094.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967094.sdf
deleted file mode 100644
index e3b4d4a346e8153f2eb237b995b5b9f56a28e18f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967094.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-49830760
-  -OEChem-10052115183D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    6.8926    2.0102   -2.1804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5456   -3.0960   -0.4471 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1181   -2.6011    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9733   -1.6362   -1.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1066   -2.6943   -1.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8453   -0.4432    1.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1564   -0.9229   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4204   -0.5278   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0382   -2.2126   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9196   -0.5592    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0163   -1.6065    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1484    0.6933   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1894   -0.2815    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3689   -1.6074    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1144    0.2909    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4709    1.9117   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5296    0.6557    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1747    3.0926    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2335    1.8365    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8182   -0.5596    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2700    1.6728    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5560    3.0550    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6776   -0.0282   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1293    2.2041   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8331    1.3537   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7203    0.3992    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9085   -1.7388   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5635   -1.2497    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1359    0.3766    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2299    0.3557    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3971    1.9730   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0842   -0.2791    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7099   -1.6380    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7257    2.3457    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6479    4.0418    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3088    1.8074    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1041    3.9744    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2202   -0.7029   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2403    3.2829   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830760
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-14
-20
-4
-21
-24
-13
-7
-10
-3
-8
-17
-23
-15
-9
-11
-5
-18
-16
-12
-22
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 -0.15
-11 -0.05
-12 0.05
-13 0.44
-14 0.71
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.11
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.18
-26 0.15
-27 0.27
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-5 -0.73
-6 -0.73
-7 -0.01
-8 -0.2
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 2 7 9 10 11 rings
-5 4 5 7 8 9 rings
-6 12 16 17 18 19 22 rings
-6 15 20 21 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.636
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.864
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10615611 76 17895199942961561612
-10670039 82 18410568513711399252
-11273773 42 18041005097963919708
-12107183 9 18193544593903145346
-12390115 104 18202284693615660435
-12422481 6 17313381163143006613
-12596602 18 17385722466020582969
-13383665 225 18341341046030335007
-13757389 114 18269840981117215847
-13885169 86 18187092770886850388
-13944108 23 17479741511796009025
-14114211 68 18201444610675769307
-14251751 18 10303807670596702041
-14251764 75 18270686346877144681
-14257110 125 18410572851807631689
-14347329 18 18413102866353847202
-1454969 45 18412536610309556317
-14790565 3 18340768122640553929
-14840074 17 17967253087397968965
-14848178 5 10231753383689022632
-14849402 71 17972878064284458626
-15001296 14 18262230135501542280
-15064981 194 17825962686395992430
-15163728 17 18413110537097287999
-15183329 4 17561091289116375296
-15188451 53 9871753464340074848
-15198563 99 17984129633819033927
-15575132 122 18187922833794614813
-15685185 35 17315374758778072396
-15721738 15 17703519809566003910
-16120349 67 18339656572098017528
-16991971 28 17840854498697594815
-1768 23 17895486894417551324
-19611394 137 18115039605756257739
-20567600 70 8862641517566872928
-21315763 87 14490476357190829481
-21315764 119 18202009798439072710
-21774942 28 18337955705864161076
-22061861 79 16128657470282451740
-23559900 14 17916862405510659646
-23572383 38 10737551818026040361
-245318 6 17968673699328628085
-24771750 20 18130514011456351343
-249057 25 18116689937690856370
-255183 451 17266643411445528159
-3298306 158 17561080311133105006
-3472631 163 18412263921670135431
-3552219 110 18042402603593174231
-3610482 184 18335709376872648238
-38570 142 18113627763763804978
-4058900 60 18339085869871493867
-4258327 124 18333446535410402629
-439807 62 11023524927525326253
-444735 79 8357963430756977790
-445580 204 18335139834693475364
-508180 173 18341902939353606672
-5104073 3 11530774652385280127
-54583773 228 18335133199607281277
-56616090 163 18202281373194659023
-57724786 102 18187641350095886170
-5911458 16 18186811283289060196
-59682541 52 16271927056301246732
-6034566 193 18411428297565855849
-6201320 77 13253080624717079181
-7288768 16 17894351077373083323
-7808743 9 18412537704761397307
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.4
-17.44
-3.76
-1.35
-9.29
-0.02
-0.04
--16.76
-4.85
--3.34
-0.64
-2.28
--0.06
--2.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1084.615
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967116.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967116.sdf
deleted file mode 100644
index 5080e0f17166babf684ea97f3ffbb02a5581d26c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967116.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-49830358
-  -OEChem-10052115183D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    4.2639   -1.8216    0.6265 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3389    0.2675    1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8833    2.2648   -1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6907    0.1292    0.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5455    1.9411   -1.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6982   -0.9463    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5680   -0.6437   -0.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8326   -0.3131   -0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9789    0.1824   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2707   -0.2368   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0089   -0.8260   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3813    0.5859   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5793   -0.7799   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8213    1.4582   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7110    0.1740    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5703   -1.9544    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1113    1.8218   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2408   -0.2846    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0169   -1.2298   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5236    0.8342    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1854   -0.6897   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4862   -0.9137   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6231   -0.2396    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3654   -1.1848   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8558    0.4379    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5622   -0.1811    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0869    0.0305    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4924    0.1610   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2562   -0.1759   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1536    0.5737    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5593    0.7044    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3900    0.9107    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7427   -0.0562   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0742   -2.8580    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9086    2.5292   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1831    0.0710    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6422   -1.6174   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3754    1.7232    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2254   -1.6845   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1883    0.1573    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7900   -1.5382   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6992    1.4135   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4872    2.8674   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9027   -0.9888   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6689    1.3399    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6991    0.6007    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0526   -0.4069    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8655   -0.7036   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2052   -0.5977   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2963    0.7641    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5161    0.9734    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4433    1.3344    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5987   -0.2332   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6529   -0.9335   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9544    0.8205   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 14  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 42  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 29  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 33  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830358
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-21
-11
-10
-49
-31
-46
-42
-25
-6
-27
-22
-5
-20
-7
-50
-26
-8
-23
-9
-38
-44
-39
-43
-14
-34
-48
-30
-37
-18
-24
-32
-41
-19
-12
-40
-45
-36
-28
-16
-4
-33
-17
-35
-15
-29
-3
-13
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 0.04
-11 -0.05
-12 0.05
-13 0.05
-14 0.41
-15 -0.05
-16 -0.11
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.3
-21 0.12
-22 0.14
-23 -0.15
-24 -0.15
-25 0.26
-26 0.69
-27 0.12
-28 -0.14
-29 -0.15
-3 -0.62
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.37
-48 0.37
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.15
-6 -0.71
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-3 3 5 14 cation
-5 1 9 10 11 16 rings
-5 4 6 15 20 22 rings
-6 13 18 19 21 23 24 rings
-6 27 28 29 30 31 32 rings
-6 3 9 10 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.1611
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18408318913443319543
-10533779 47 17749396923022492123
-11135609 127 16343413016805978048
-11409948 35 15864337005479715474
-11443803 9 17704070698829531039
-11456790 92 17967814950640384985
-12013929 2 14995996636882024061
-12089408 11 17632578228129987435
-12236239 1 18201717392918442470
-12539745 222 15864062140325934365
-12664476 115 18186515506134375317
-12741549 16 16877938339438191492
-14150022 121 17023179384676854469
-14251764 46 17060338522007733806
-14294032 229 17632574912837397181
-14344974 52 16056588898471535243
-15131766 46 16736665547855045236
-15183329 4 17703798020631183513
-15247644 1 13190343465924672737
-15301273 46 15863788405080522925
-15419008 47 16732698355636439589
-15510794 2 16515404058809024595
-15840311 113 18131351925943314888
-16728433 281 13613423368519091291
-1818759 1 11891334249159783409
-19841028 212 11963655712576605001
-20105231 36 14273731846526625072
-20812841 46 18334289869281528960
-21057603 238 16300898007717263598
-21057603 43 17988923307496455166
-21095086 128 13334731324283160216
-21150785 3 14548739504316403599
-21267235 1 13334735734592269486
-21362267 20 14418139534576268361
-21362267 313 17345480284034795922
-21403212 168 18409166610315747646
-21591340 7 18130785672658746815
-21792934 111 18333726940861570108
-22956985 138 12686742894569145304
-24771293 8 17846225424041090249
-24893992 56 17603870030846681515
-249057 3 18260269667972577863
-3092352 35 18273494577073981727
-3178227 256 17894630366722791690
-395649 100 17846773049625254359
-397830 11 17314528096406426521
-4874694 18 18186519904756191971
-5028188 123 14476958988147879937
-54039377 194 12107789610157060675
-6081469 158 16877662353033753076
-67123 10 17132113541979316491
-9663363 56 18040152917208677596
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.22
-36.25
-1.55
-1.41
-44.22
-0.04
--0.04
-8.84
--10.37
--1.69
-0.25
--0.05
-0.38
--2.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1429.323
-
-> <PUBCHEM_SHAPE_VOLUME>
-351
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967211.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967211.sdf
deleted file mode 100644
index 855894ae5adb6230377ca78638be98df174a16e4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967211.sdf
+++ /dev/null
@@ -1,216 +0,0 @@
-49830872
-  -OEChem-10052115183D
-
- 23 25  0     0  0  0  0  0  0999 V2000
-    5.3200   -0.2549   -0.0668 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2965   -0.6158   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9600   -0.8651   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2262    0.4872    0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4298    1.0079   -0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2176    0.1899    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9142    0.6037    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2611    0.0395    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7478    1.5676    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0772    1.7220    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2872   -1.5469   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8658   -1.1483    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4634   -0.8440   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0802    1.0783   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2516   -1.2591    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9818   -0.1621   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0940    2.4074    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5202    2.6944    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0735   -2.5923   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2772   -1.9963    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4695   -1.2296   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6924    2.0266   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7445   -2.1747    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  7  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830872
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.19
-10 -0.11
-11 -0.3
-12 -0.15
-13 0.08
-14 0.16
-15 -0.15
-16 0.5
-17 0.15
-18 0.15
-19 0.15
-2 0.51
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-3 -0.65
-4 -0.57
-5 -0.62
-6 0.35
-7 0.14
-8 0.09
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 5 acceptor
-3 2 4 7 cation
-5 2 4 7 11 13 rings
-6 2 3 6 7 9 10 rings
-6 5 8 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BD800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.0668
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.582
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18412826910373967671
-11046707 91 18202561813178930631
-11806522 49 18335420175397464498
-12107183 9 17688870830721427322
-12236239 1 18333732407779275396
-13167823 11 18408885126843943786
-13288520 33 18342740702023882158
-13760787 5 18408605894346375557
-14144814 61 18410292480268218600
-14576447 43 18335699459914824726
-15196674 1 18411138064713140677
-15242433 33 18408886230803441703
-15442244 35 18120935010419966962
-15536298 74 18341893038920861800
-17802600 8 18410289211930364776
-17804303 29 18202563999338370377
-17834072 33 18408608080495337332
-17862501 102 18334851697916144018
-18186145 218 17313379054350726835
-18522853 276 18412543206509112248
-19050596 39 18410012134762457264
-19422 9 18410577266527609851
-200 152 18409727365503580435
-20279233 1 16200153192192532493
-20510252 161 18059577927862667169
-20645477 70 18261388910395541410
-21267235 1 18410302414390709898
-221490 88 18190186873800187730
-2255824 54 17967536779094274746
-22646028 1 18334573534005816466
-22646028 28 18410009931402140202
-2297311 6 18060149725612118380
-23402539 116 18342168973162589263
-23402655 69 18261109630130918156
-23463225 33 18410573963798031503
-23557571 272 17988931028749718872
-23559900 14 18341324574182011800
-26918003 58 18040154032708132875
-2871803 45 18333726914173465790
-3312278 4 18409168826851032315
-4214541 1 18410855421484284989
-474 4 17605000389193698164
-5104073 3 18411418414413585088
-57096353 35 18335987561772580212
-67856867 119 18263359351819086228
-7364860 26 18270397329737460240
-77779 3 18410013229936874094
-8809292 202 18262240027121844299
-9709674 26 18410863143962473518
-9981440 41 17325211122696293592
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-302.07
-9.13
-1.6
-0.65
-2.71
-0.17
-0.01
--1.91
--0.47
--0.59
-0.07
-0.06
-0.01
--0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-674.453
-
-> <PUBCHEM_SHAPE_VOLUME>
-161.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967252.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967252.sdf
deleted file mode 100644
index 56adb1abf70a2a8b07055c647f985e85217b27a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967252.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-49830586
-  -OEChem-10062121523D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    3.9667   -0.2350   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6166    1.0578    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0699    0.7585   -0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8098   -0.3119   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2718    1.0475    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9188   -1.1039   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4035    0.3259    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4933   -0.7533   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3528    2.1057    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0040    1.6891    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8256    0.0382    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1183   -2.5537   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3191   -1.1746    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7345    0.9629   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6870   -1.4218    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5125   -0.4317   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2153   -1.7885   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6403    3.1418    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7330    2.4811    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9544   -0.4544   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6514   -3.1008    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6701   -2.9002   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1802   -2.8201   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6794   -1.9423    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4406    1.9202   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0952   -2.3570    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5871   -0.5746   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2  5  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830586
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 0.3
-10 -0.15
-12 0.18
-13 -0.15
-14 0.16
-15 -0.15
-16 0.16
-17 0.15
-18 0.15
-19 0.15
-2 -0.71
-20 0.27
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.62
-5 0.29
-6 -0.33
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-5 1 2 4 5 6 rings
-6 3 11 13 14 15 16 rings
-6 4 5 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.0451
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.578
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18335978757359031541
-10922523 26 18334292084899156037
-10967382 1 18411701006287591498
-11471102 20 18412260661958879332
-11543360 7 16588320404954397486
-11615757 297 17917717941219557707
-116883 192 18054794979251430132
-12032990 46 18411141315976834639
-12616999 72 18260838128579737964
-13134695 92 17988914570197891264
-13140716 1 17982441896059211224
-13296908 3 18410012126262323219
-13571099 22 18412263917364637633
-14115302 16 17967544458094893127
-14144814 61 18341897385242830833
-14252887 29 17847068766027208998
-14866123 147 17332811543592538667
-15196674 1 18410011026650293283
-15219456 202 18409447020419890177
-15375358 24 18335980947491386498
-15442244 35 18268996388413911233
-15536298 74 18413388739266298578
-16945 1 18342736364381440544
-17834074 16 18335702766923468195
-18186145 218 17894345549517752247
-200 152 17988920102853675087
-20201158 50 18409731767876863371
-20279233 1 18335142007134297131
-20281475 54 18410863126681857856
-20645477 70 18342174444856433559
-20871998 22 18270686363945814846
-21267235 1 18411709767904986702
-21501925 9 18412820270622799906
-221490 88 18335990877371554187
-22485316 2 18412824698586544751
-23402539 116 16515675650369485836
-23402655 69 18412821378782657469
-23463225 33 18413390916835855678
-23557571 272 17676200260481222845
-23559900 14 18337104571366235938
-2748010 2 18268703927322229580
-335352 9 18122626054966269389
-33824 294 18411417336809569466
-34934 24 18341604941088535490
-4214541 1 18409166593620980029
-5104073 3 18410292501943626417
-69090 78 18411978100761832559
-7364860 26 18268148836869212248
-77779 3 18408887343278891261
-8809292 202 18260552251040158739
-9709674 26 18335143136990725611
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-314.33
-8.03
-2.09
-0.67
-3.63
-0.28
-0
-2.19
--0.39
--1.39
-0.03
-0.17
-0.02
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-702.556
-
-> <PUBCHEM_SHAPE_VOLUME>
-167.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967302.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967302.sdf
deleted file mode 100644
index 8d0a04d4135a763d21739b73ce93a6cf5b2b3bd6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967302.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-22607499
-  -OEChem-10052115183D
-
- 52 56  0     1  0  0  0  0  0999 V2000
-    2.4314    1.8064   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8668   -1.3592   -1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7913   -2.0870    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1070    1.5648   -2.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8092   -0.6029    0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6785    3.3421    1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1024   -0.4326   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7173    0.9504   -1.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7187   -1.1926   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5045   -1.9022   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7739    1.9057   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5756   -2.4538    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4891   -1.3247    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8635    0.1904   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5951    0.0046    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6438   -0.3298   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1147    1.1786    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3482   -2.1288   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6146    0.7791   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5441   -3.2238    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8093    1.7993    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9280   -0.8416   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1256    0.3893    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8639    0.9851    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4362    2.0958   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3084   -2.8971   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1920    1.4835   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4070   -3.4352    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5180    2.7265    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6270    3.0097    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2340   -0.3283   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8299   -1.0464   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6349    0.8414   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8196    1.6345    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1166    2.9443   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4716   -0.9502    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1203   -2.3443    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8890    0.4678   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1278   -1.1604   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2524   -1.7172   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5811    2.4498   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7827    0.9680   -3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0807    0.9327   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6197   -3.6427    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5080   -0.8370    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7025    0.2330    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4816    1.2617    2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5866   -3.0735   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0475    0.7501   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4131   -4.0280    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2457    3.0553    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5571    3.5507    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 41  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 29  2  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 29  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607499
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-13
-12
-40
-74
-36
-86
-7
-32
-29
-68
-15
-56
-54
-49
-83
-21
-65
-53
-55
-43
-78
-59
-72
-41
-28
-62
-22
-42
-31
-58
-88
-14
-90
-46
-11
-27
-30
-26
-4
-37
-24
-10
-20
-71
-80
-48
-50
-17
-35
-60
-47
-64
-70
-9
-38
-73
-33
-6
-81
-45
-63
-18
-39
-82
-84
-69
-3
-44
-66
-89
-34
-5
-57
-8
-79
-52
-77
-51
-19
-61
-2
-25
-23
-76
-87
-85
-91
-75
-67
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.14
-15 0.12
-16 0.2
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 0.57
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.16
-3 0.03
-30 0.16
-36 0.15
-37 0.27
-4 -0.99
-40 0.15
-41 0.36
-42 0.36
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.55
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 3 9 10 12 13 rings
-5 5 14 15 16 22 rings
-6 10 12 18 20 26 28 rings
-6 14 15 17 19 23 24 rings
-6 6 21 25 27 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0158F68B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.6776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.155
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 11387799812977166518
-10940486 97 17116647540719410350
-1100329 8 18411412951458283586
-11069576 57 18262519182895518350
-11513181 2 17914069598377729350
-12156800 1 17836907255799271010
-12166972 35 17969213443832191786
-12553582 1 18200880569415695009
-12788726 201 18200609007440080264
-14787075 74 18411145722634515950
-14931854 50 18411430518037684940
-15001296 14 17987505091370706727
-15183329 4 18343300324385809061
-17134984 74 18263076772819249503
-17138139 8 18271809093897638140
-17492 54 18335148613215848638
-19026451 147 18340194224388428587
-19319366 153 18334287682653396174
-20028762 73 18272088245588075542
-20775530 9 17683527234560543938
-208703 8 18060418014981280095
-21421861 104 18051157816019374177
-21703447 108 17845640573532943153
-235170 7 17313108548636412813
-392239 28 18200293439355450290
-397830 11 10519420905563374517
-404807 78 17533789470654358563
-4098825 35 18113612345332535021
-4409770 3 16253043335005270289
-4573279 79 15650671036889321130
-46194498 28 16662075705333960885
-463206 1 18341611555512218907
-484989 97 18189630495411187946
-513532 50 17632291337215093888
-6287921 2 17770511828263511958
-6669772 16 18124583438929988368
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.72
-12.34
-4.13
-2.01
-14.07
-0.59
--0.21
-3.08
--6.45
--3.71
-1.84
--0.03
--0.17
--2.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1307.321
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967336.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967336.sdf
deleted file mode 100644
index e41a6361975c89fcdbc1205fdabd7840989b1387..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967336.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24859158
-  -OEChem-10062121523D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -5.7680   -0.6877    0.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5234    3.4669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7860   -1.7251   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2385    0.0326   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3942   -2.0389    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4952    0.5034   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4649   -0.8459   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0120    1.4935    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2114    0.0608   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9934   -0.6325   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4041   -0.6925    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2588    1.4651   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9799   -2.0198   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6137   -0.0033    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4825    2.1284    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6613    1.3930    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1975   -2.6697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5378   -0.5236   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9048    0.3800   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6647    1.5291   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8123   -0.8815    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5721    0.2675    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3714    2.0890   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1102   -2.6550   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2182    1.0453   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6204    1.9022    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2510   -3.7537    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1412    1.4568   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2272    2.5209   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2630   -1.8662    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6546    0.2380    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24859158
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-26
-24
-19
-10
-12
-9
-23
-27
-17
-16
-2
-8
-11
-6
-18
-25
-7
-20
-13
-21
-4
-3
-22
-14
-5
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-10 0.12
-11 0.31
-12 -0.15
-13 -0.15
-14 0.19
-15 0.19
-16 -0.15
-17 0.16
-18 0.69
-19 0.43
-2 -0.19
-20 0.16
-21 0.16
-22 0.16
-23 0.15
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-4 -0.55
-5 -0.62
-6 -0.55
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 8 acceptor
-6 5 9 10 11 13 17 rings
-6 7 8 19 20 21 22 rings
-6 9 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B521600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.06
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18335983168574956326
-11315181 36 18040999574482664380
-11578080 2 13756701844956397681
-12107183 9 17903066742958850234
-12236239 1 17894629257845801834
-12390115 104 18200044936653130097
-12403259 415 17988635316003719904
-12596602 18 17240765128809237064
-12916748 109 18409735062338201962
-13073987 5 18335136501719524834
-13167823 11 18335699468800269010
-13785724 45 17689994541029502802
-14251764 75 17838906936691357921
-14341114 176 18409172129733552340
-14508225 48 17982999340207781951
-14933364 13 18411704296707306916
-15042514 8 18264492965561162515
-15183329 4 18411139117665807146
-15196674 1 18410855456350341064
-17844677 252 18410581721052501296
-1813 80 16515689910030356070
-19489759 90 18342737420589733626
-20281389 69 18408039619988306672
-20645477 56 18411139129848991463
-20645477 70 16916799435724084886
-21033648 29 17846203502079255144
-21065198 57 18411418453706528274
-21236236 1 18413107264674664277
-21267235 1 18336552706823801299
-21279426 13 18198064681904144526
-21315763 129 18412262848492800492
-21315764 268 18409724084629264004
-23402539 116 18412821417099649175
-23557571 272 18272376360230186908
-23559900 14 18270392910057577960
-245318 6 16737783790036087764
-3004659 81 18409168788934863226
-34797466 226 17846508062457858100
-350125 39 18411700989429761697
-3545911 37 18411983563675097590
-4073 2 18041565845105578770
-4214541 1 18410573994237322852
-441001 317 18411699885074312960
-445580 37 18337966653318632164
-5104073 3 18188494562180544010
-5283173 99 18413107238942147824
-54446538 1 18408322194445015980
-559249 180 18338231570974948290
-59755656 215 18341056225189762918
-59755656 520 17167859785621211123
-6327066 14 18117833297125404829
-77779 3 18410293640479237006
-9965369 4 18336261250337709762
-9981440 41 18334020471421149627
-9996256 80 18341894103798418559
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.43
-15.11
-2.61
-0.58
-19.1
-0.56
-0
-4.27
-0.01
--2.96
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-900.787
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967513.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967513.sdf
deleted file mode 100644
index e7818bd5a2ff3ff8cec3e025a7706fca9dfdb2f2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967513.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-49830681
-  -OEChem-10052115183D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -5.4777    3.3425    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.7044   -0.7303    0.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1470   -1.7926    1.0853 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1490   -1.7933   -1.0835 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7286   -1.2269   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0993    0.2372   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3194   -2.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0424    1.0905   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1968    0.0841   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5174   -0.1581   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1979   -0.6303   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5619   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8069    1.2169   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9448   -1.9944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8725   -0.6366    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1270    1.6587   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1608    0.7305   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0318   -2.8450   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2766   -0.0863   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4521    1.2124   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5385    0.2502   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9828    2.4922   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1669    1.4851   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3671    2.6225   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3653   -0.9921    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0291    1.9741   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2927    1.2312   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9784   -2.4698   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7002   -1.3435    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1992    1.0518    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8970   -3.9218   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5280    1.9677   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3541    3.3766   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2466    1.5860   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8217    3.6086   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830681
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-15
-5
-20
-26
-12
-10
-17
-9
-8
-4
-7
-6
-16
-25
-11
-19
-3
-23
-2
-18
-14
-22
-13
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 15 16 17 rings
-6 7 10 11 12 14 18 rings
-6 9 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.146
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18265332996032375212
-10835480 77 18343014540771027280
-11405975 8 18409447015945477568
-11796584 16 18342740715383953298
-12107183 9 18192143806971370720
-12166972 35 18408608088748389097
-13073987 5 18337109072196504704
-13167372 99 18411700967422214208
-13167823 11 18337669827532673754
-13785724 45 18052540968052547766
-14341114 176 18336550507568398125
-14420673 8 18336267851338920794
-14904525 67 15430034361556315941
-14933364 13 18409451401054650900
-15042514 8 18191872443371677931
-15183329 4 18410856546754887705
-15196674 1 18410574032401372640
-15250474 111 18268134526133504414
-15419008 42 17986392179007176397
-17844677 252 18410018770439664552
-1813 80 16877656898567621428
-19611394 137 17969799634770920337
-20281389 69 18408604760322457273
-21065198 57 18338797947710631616
-21236236 1 18340768234731469295
-21267235 1 18336271219051840107
-21279426 13 18340770351306645917
-21315763 129 18412545431265066533
-21315764 268 18338230570121234213
-23522609 53 17823441343378445836
-23536379 177 18410292518791230968
-23559900 14 18343297072029429362
-23569943 247 17024010580617085034
-2838139 119 18412258416250334869
-3004659 81 18408605868755822290
-335352 9 18410573972293014397
-4073 2 18042126625641241858
-4197921 191 18335143132748512181
-4214541 1 18410574011179880165
-5104073 3 18411138077592560776
-5283173 99 18412263939161591505
-531348 171 18202279208884563751
-559249 180 18411134719118395883
-59755656 215 18339925909270309518
-59755656 520 18334852806408193943
-6299153 45 18266179439808146321
-6327066 14 18190172392326546069
-633830 44 17749387130560041696
-9965369 4 18410291393889458121
-9995097 60 18413952780194323126
-9996256 80 18411981399333548151
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-468.74
-17.83
-3.2
-0.65
-8.11
-0.82
-0
-2.3
-0.01
--1.9
-0
-0.27
--0.09
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.633
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967531.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967531.sdf
deleted file mode 100644
index d66e7fddb8e5cbf7c6b2f7f56fa9aba45c5ad458..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967531.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-49830349
-  -OEChem-10052115183D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    5.6662   -1.9557    0.9007 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9714    0.1180    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0494   -0.5239   -0.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8397    0.3950    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5004    2.2624   -0.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1661    2.0974   -0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3309   -0.2125   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4541   -0.8656    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0441   -0.7787   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4422    0.1634    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6940   -0.3137    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1494   -0.4149    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5742   -1.0577   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9825   -2.0619    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6849   -0.6095   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3821    1.5057   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2151   -0.3303    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2098   -0.9732   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1088   -0.1742   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6478    1.6669    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6238    0.0677   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7326   -0.0230   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7899    0.4347    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0076    0.2531   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0647    0.7107    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1736    0.6201    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5007   -0.1931    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2584   -1.3414   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4697   -2.9997    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8418   -0.0423    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1423   -1.1929   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3150   -0.7419   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5312    2.2957    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2971    1.5889   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1749    3.0717   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2924   -0.4726   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6172   -0.3078   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9837    0.5272    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8710    0.1825   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1956    0.9964    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1662    0.8351    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830349
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-14
-4
-6
-7
-2
-8
-12
-13
-3
-11
-10
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-11 0.3
-12 -0.15
-13 -0.15
-14 -0.11
-15 0.12
-16 0.41
-17 -0.15
-18 -0.15
-19 0.69
-2 -0.57
-20 0.47
-21 0.12
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.4
-35 0.4
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 20 cation
-5 1 8 10 11 14 rings
-6 21 22 23 24 25 26 rings
-6 4 5 10 11 16 20 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.4638
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17530965799922912979
-10162869 55 18335692893009945983
-10299344 5 18131067130645433555
-10411042 1 17974562504479340682
-10554248 39 17702938111752950493
-106641 1 14634870877523791116
-10906281 52 17774736311341574135
-11315181 36 18272368682041744035
-11524674 6 16515409569331265195
-11646440 116 16660368069381482021
-11719270 70 17131832032205583511
-12236239 1 18202560696535029902
-125118 31 18410294671171642005
-12516196 113 16153428333416508271
-12730499 353 17748822995628670258
-13167372 99 18341332197453550032
-13533116 47 18041560239376828266
-14068700 675 13334740120323961879
-14170010 4 17894349977818847710
-14251757 52 17703785951050382576
-14251764 18 18060134341287021363
-14294032 229 17417809509453903197
-14341114 176 18186519895411096932
-14849402 71 18340488971363067377
-14933364 13 18259702294255290373
-15183329 4 17346883355872444873
-15301273 46 16443059487218346063
-15348495 7 17386296496852425441
-15419008 47 17095235913230680941
-15419008 91 16443333300416429005
-15475509 35 16081633488957147226
-1577012 14 18202560700428934415
-15840311 113 18342176696142067532
-15849732 13 13542459874027755721
-16120349 18 18408598180458628397
-16989713 51 16414902185218496631
-18335252 114 18202281411981344148
-20157964 124 18408603652294520602
-20281389 69 18408321069121204661
-21033648 29 17532090669328047816
-21150785 3 14117800223823940213
-21344244 78 18198043817396217322
-21521721 280 18334013895393280403
-22122407 14 18270693059330825281
-22224240 67 18260827103014203635
-22956985 138 13192273022810592184
-23081809 10 18060412517576192967
-23522609 53 17916604101913861265
-23576562 1 17058919155818615909
-255183 451 17843412778623804166
-3383291 50 15647345152044719737
-397830 11 17604723290719531763
-4073 2 17895197761013076578
-4325135 7 18272932717677775637
-4340502 62 17894911832519224602
-445580 37 15913054201301356699
-45377200 153 11743536814529881165
-465052 167 12107789605434572002
-5758199 1 17632859711876104079
-59682541 35 16153429480109635012
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.14
-24.12
-1.68
-1.27
-33
-0.42
-0.06
-7.02
--4.67
--4.28
-0.03
-1.24
--0.19
--1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.145
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967538.sdf
deleted file mode 100644
index 7a24c46afb0da2f513d044d57a58b4d45e361441..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967538.sdf
+++ /dev/null
@@ -1,199 +0,0 @@
-135993697
-  -OEChem-10052115183D
-
- 23 25  0     0  0  0  0  0  0999 V2000
-   -0.0917    1.9731    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2465    1.8735   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5146    0.8781   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0185   -0.3895   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2773   -1.8033    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2648   -0.4405   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7849   -0.3997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1648    0.8834    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5840   -0.5831    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9237   -1.1773   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2091    0.6547    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0644   -2.6408   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6394    0.8070   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4088    2.0092    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5671   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5835   -3.0733   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1151   -2.9493   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5959   -3.0720    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0225    1.9603    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0364    1.9503   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8356    2.9387   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2804   -0.4672   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2390   -2.5175   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135993697
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.08
-10 0.11
-11 -0.05
-12 0.18
-13 0.71
-14 0.26
-15 0.45
-2 -0.57
-22 0.37
-23 0.06
-3 0.31
-4 -0.71
-5 -0.57
-6 -0.49
-8 -0.11
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 4 acceptor
-1 6 donor
-5 1 7 8 9 11 rings
-5 3 4 7 8 10 rings
-6 5 6 9 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B196100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.7019
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.762
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16681473985830880203
-10608611 8 18410571790449893941
-10967382 1 18410575093295224517
-10980938 120 18410013247269808632
-11132069 177 18337383950277807808
-12382932 28 18411979161090974376
-13140716 1 18337674105240882251
-13380535 21 18410022030319595332
-13380535 76 18335979878171221202
-13897977 150 18410852135897516173
-14144814 61 18410293618508398577
-14325111 11 18410856551261085409
-14614273 12 18188196706230227493
-14648413 74 18410295765960586466
-15219456 202 18411420613431460964
-15442244 35 18195526995623185634
-15536298 74 18342739620087710340
-16945 1 18410855473029024356
-17990270 104 18339642248350741950
-18186145 218 18198063582023478717
-193761 8 18338797801966391780
-19591789 44 14803767257359792869
-20510252 161 18199191874021383689
-20645477 70 18341891870716150895
-21267235 1 18410583885093701674
-21501502 16 18411416206774007211
-2334 1 18410855473145153355
-23366157 5 18040999519043877778
-23402655 69 18342164575786166725
-23463225 33 18338234860318263351
-23552423 10 18335141985701710566
-23559900 14 18270396084676628362
-2748010 2 18410858745883826823
-3312278 4 18413111675247550144
-335352 9 18122626046054406046
-5104073 3 18410012147599854729
-528886 8 18339075020614778952
-53812653 166 18199465635426780152
-63268167 104 18412266107972162153
-7364860 26 18341613677284163134
-74978 22 18339928091082059975
-8809292 202 18334299738457355762
-9709674 26 18411703175077758247
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-286.75
-5.29
-2.6
-0.59
-0.53
-0.5
-0
--0.96
-0
--0.75
-0
--0.02
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-633.817
-
-> <PUBCHEM_SHAPE_VOLUME>
-157.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967544.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967544.sdf
deleted file mode 100644
index c729205fac67bddf3510f2f16e152a360b5eb5e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967544.sdf
+++ /dev/null
@@ -1,429 +0,0 @@
-10391182
-  -OEChem-10052115183D
-
- 63 67  0     1  0  0  0  0  0999 V2000
-    3.7555    0.6658   -0.2297 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7384    0.8465   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0429    1.2089    1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3807   -1.0238   -0.0941 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.1173    3.4597   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8985   -3.3714   -2.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6737   -2.0882    3.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8500   -1.6386   -1.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2469    1.3799   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2620    1.8528    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0742    2.4150   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -1.8406   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3170   -1.3644    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9103    2.8883    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0630    1.4602   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4303    1.7805    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0938    2.4878   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7966   -2.5660   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8951    2.0131   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0009   -1.2963    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7265    2.8083    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4416    2.2555    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0028   -1.6293    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6162   -1.7571    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3918   -1.5735    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3882   -2.0155    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2007    4.8819   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2698    2.6224   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7732   -1.8051   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1254   -1.7536   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3593   -1.2884    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0990   -1.4647    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7069   -1.2337    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5367   -1.9812   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4328   -1.4222   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8905   -1.9127   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3334   -1.2118   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6456   -2.5759   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8088    1.0968   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2371    1.3062    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9900    2.9089   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9044   -3.2121   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6234   -1.8482   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7518    2.0736   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7656   -0.9915   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4907    3.1694    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5731    2.1763    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6392   -1.8231    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3197   -2.3188    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6144    5.1552   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8195    5.4502    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2330    5.2061   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7119    2.2925    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9945    1.7337   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0436    3.1508   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0408   -2.0589   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1545   -4.0680   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7753   -3.8906   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1056   -1.0735    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4469   -1.0030    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8234   -2.2066   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2322   -1.2047    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2481   -2.0826   -3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 57  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 35  2  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 24  2  0  0  0  0
- 14 21  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 34  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10391182
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-111
-123
-66
-91
-68
-46
-15
-82
-48
-95
-112
-110
-44
-33
-121
-20
-2
-36
-124
-122
-76
-78
-116
-65
-80
-118
-72
-92
-71
-25
-129
-35
-7
-114
-54
-100
-18
-57
-56
-58
-42
-133
-73
-47
-107
-105
-40
-8
-70
-125
-127
-99
-75
-103
-119
-43
-134
-126
-3
-113
-104
-85
-96
-74
-101
-84
-128
-63
-87
-17
-28
-117
-106
-30
-90
-10
-61
-45
-88
-67
-4
-39
-37
-31
-21
-16
-34
-59
-102
-5
-69
-120
-83
-29
-26
-132
-86
-89
-130
-81
-50
-19
-62
-53
-52
-12
-27
-115
-41
-23
-109
-79
-131
-55
-94
-24
-98
-22
-32
-51
-13
-6
-49
-38
-9
-64
-108
-97
-14
-11
-77
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 1.45
-12 0.36
-13 0.2
-14 0.1
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.27
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-24 0.16
-26 0.16
-27 0.37
-28 0.37
-29 -0.15
-3 -0.65
-31 -0.15
-33 -0.15
-34 -0.15
-35 0.16
-36 0.16
-39 0.15
-4 -0.69
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.84
-56 0.15
-57 0.36
-58 0.36
-59 0.15
-6 -0.99
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.62
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-6 10 11 14 16 21 22 rings
-6 25 29 30 31 32 33 rings
-6 7 13 20 23 24 26 rings
-6 8 30 32 34 35 36 rings
-6 9 10 11 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009E8E8E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-143.1402
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.97
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 16813517072724398481
-10675989 125 18114740568099733957
-11513181 2 18341331076509576326
-11578080 2 17560506314639414354
-12156800 1 18124016941185711715
-12422481 6 17908183964352823569
-12788726 201 18409442583539306033
-140371 6 17971498405515241324
-15210252 30 17677322943626528005
-15297060 5 17698166141030876457
-17909252 39 18273502286276092078
-238 59 17042902750214406218
-244849 19 16914509088431653426
-35225 105 17835233450587017039
-354706 35 16818245028875149421
-463206 1 18192145126022338579
-469060 322 16371309756304495871
-5080951 261 17977940195261722446
-513532 50 18125700521448073267
-57527573 199 17760072317492635680
-70251023 43 18413671314008442207
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-708.07
-9.29
-5.01
-2.88
-4.15
-4.38
--0.1
--8.11
-5.72
-0.97
-0.51
--0.82
--1.16
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1554.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-384.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967560.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967560.sdf
deleted file mode 100644
index b88f3c03488776ae79ee0e8b45bf694764032f51..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967560.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-24765714
-  -OEChem-10052120433D
-
- 76 80  0     0  0  0  0  0  0999 V2000
-    7.2224    2.4816   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3077    1.7955    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5886   -2.3724    0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1004   -0.3017   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2468    0.5038   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9160    2.4081   -0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5422   -0.2197   -1.8964 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7552   -0.3928    0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9256    0.1750    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3794    1.5635    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4516   -0.4945    0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1846   -1.7332   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6587   -2.1993    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2652   -2.4451   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3262   -3.6710    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0719   -3.8291   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8561    0.3269   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3479    0.4298    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1472   -0.8521    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7524    1.5032   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7553    1.6835   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5084   -0.1188    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1924    1.8350   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0928   -1.2943   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7116    0.9823   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4877    2.2477   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1755   -0.7739   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5344   -0.6742   -3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7795    3.8031   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5826    0.2644    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9854    0.8834    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5875    0.5252    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9056   -0.1614    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2443   -0.7641    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5896    1.4712    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9034   -1.1074    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2487    1.1279    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5009   -2.6064   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1814   -2.1544   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7878   -1.6993    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4355   -2.0973    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7368   -2.5191   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2879   -1.9956   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1665   -4.3053    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4558   -3.9755    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0677   -4.2161   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7884   -4.5406   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5787    0.7975    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1947   -0.6799    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7757   -1.6623    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1021    2.3820   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7725    1.8408   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3578   -0.8205    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1778    0.6578    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0790   -1.6247   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7506   -2.1650   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6733    0.7821   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0865    1.7762   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6031   -0.4822   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3027    3.2974   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0602   -1.3319   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5113   -0.0101   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5286   -1.4513   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5301   -0.9526   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1934   -1.5405   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9177    0.1092   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4321    4.3976   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0723    3.8738   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7353    4.2155   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6472   -1.4903    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9934   -1.5344    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8360    2.4794    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5071    1.8826    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4678   -2.4235   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7318   -1.9723   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2259   -3.6531   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 31  2  0  0  0  0
-  3 36  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 17  2  0  0  0  0
-  8 30  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 59  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 30  2  0  0  0  0
- 11 30  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 70  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 25 58  1  0  0  0  0
- 26 60  1  0  0  0  0
- 27 61  1  0  0  0  0
- 27 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 29 67  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 37  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 71  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 72  1  0  0  0  0
- 37 73  1  0  0  0  0
- 38 74  1  0  0  0  0
- 38 75  1  0  0  0  0
- 38 76  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24765714
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-40
-63
-24
-73
-71
-12
-39
-11
-80
-69
-84
-15
-56
-21
-55
-23
-26
-43
-79
-90
-81
-76
-49
-68
-57
-42
-28
-62
-78
-67
-87
-4
-66
-33
-17
-14
-82
-60
-58
-31
-32
-64
-93
-89
-37
-61
-29
-10
-51
-52
-46
-30
-34
-13
-3
-54
-18
-72
-94
-36
-65
-44
-25
-59
-47
-85
-41
-38
-86
-77
-5
-83
-92
-19
-74
-22
-27
-7
-88
-70
-53
-50
-91
-8
-35
-6
-48
-20
-16
-95
-45
-75
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 -0.62
-11 -0.6
-12 0.37
-17 0.41
-18 0.3
-2 -0.57
-21 0.12
-22 0.3
-23 0.69
-24 0.27
-25 0.27
-26 0.16
-28 0.27
-29 0.3
-3 -0.36
-30 0.72
-31 0.54
-32 0.09
-33 0.1
-34 -0.15
-35 -0.15
-36 0.08
-37 -0.15
-38 0.28
-4 -0.49
-5 -0.34
-59 0.37
-6 -0.48
-60 0.15
-7 -0.81
-70 0.4
-71 0.15
-72 0.15
-73 0.15
-8 -0.62
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 7 cation
-1 9 donor
-4 8 10 11 30 cation
-5 12 13 14 15 16 rings
-6 32 33 34 35 36 37 rings
-6 4 5 6 17 21 23 rings
-6 7 18 19 20 24 25 rings
-6 8 10 17 21 26 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0179E51200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-135.4946
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18411978079265624240
-10554248 39 18408887313319732501
-10951579 204 16515964731949420117
-11693224 71 18268982262683628968
-11828532 37 15410891886150895942
-11973864 48 17969233386309561155
-12717326 120 15984244361926723239
-12838862 33 18408035222300258146
-13008946 170 18270677688292206216
-13811026 1 18259710007831873121
-14068700 675 17346598591320551329
-14117953 113 18411428293962160406
-14118638 360 18342747281977479848
-15064986 266 18335701621527949993
-15183329 4 18413392020869258745
-15461852 350 17131836464796058857
-1577012 14 18201729418695152217
-20511986 3 18272369802453286616
-21033648 29 16515687745287457307
-23081809 10 18059864930873731761
-23522609 53 17844557481512321217
-23576562 1 17970063551626217821
-249057 25 18130231463116916553
-255183 451 18054240826298983726
-335352 9 18337121116292306348
-3633792 109 18335704910201898017
-4073 2 18115039613755627826
-4516262 110 18335139847435998140
-504579 68 18272934942148802509
-5470011 282 18410006646865001903
-99344 41 18412831252801538771
-9962374 69 18271524179159415082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-724.57
-28.47
-3.58
-1.76
-36.47
-1.02
--0.77
--1.84
--13
--7.62
--0.58
-4.45
-0.02
--2.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1545.665
-
-> <PUBCHEM_SHAPE_VOLUME>
-397.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967564.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967564.sdf
deleted file mode 100644
index 3c9c06f4b1447fc1e55e53066c1b9b989af850d7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967564.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-49830927
-  -OEChem-10052115183D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    3.9138    1.3127    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0745   -0.1589    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1857    2.4370   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4312    1.5462   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0921    2.0155   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3620    0.2513    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0959    1.4218   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9786    0.6831    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4715   -0.8878    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0684   -0.9541    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1012    0.3820   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3302   -1.0621   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8266   -0.7564   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4462    0.1789    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2434   -2.0610    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4917    0.4151   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6800   -2.0168   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6333   -1.9932    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2579   -0.7533   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5460   -1.9064    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0734   -1.6437   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0769   -1.6701    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8458   -1.1504    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0810   -0.1647    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0781   -0.1390   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3639    3.4335   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7657   -3.0386    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0100    1.3728   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4799   -2.6381    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7428   -1.7556   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4767   -2.6118   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2246   -2.9037    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3422   -0.6899   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4 11  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830927
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-21
-8
-28
-23
-6
-24
-11
-10
-27
-4
-12
-25
-14
-13
-16
-9
-20
-17
-22
-18
-3
-2
-15
-26
-19
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-10 -0.15
-11 0.31
-12 0.06
-14 0.57
-15 -0.15
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.49
-20 0.15
-23 0.37
-26 0.27
-27 0.15
-28 0.15
-3 0.3
-32 0.15
-33 0.15
-4 -0.57
-5 -0.71
-7 0.11
-8 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 17 hydrophobe
-1 2 donor
-1 3 donor
-3 3 4 7 cation
-5 3 5 6 7 8 rings
-6 4 6 7 9 10 11 rings
-6 9 11 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-31
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.9236
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.738
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-106641 1 8934717847528890143
-10968037 39 18335141999008482246
-11315181 36 18272091591097709584
-11458722 379 18333168366667245579
-11524674 6 16774076263322939870
-12032990 46 18411138064776483185
-12236239 1 17967255278194675718
-12555020 224 18337943580733355455
-12596602 18 13398626139237542054
-12760667 363 18341891878957880039
-12916754 54 18411139126134669256
-13288520 33 18410856551239804615
-13690532 89 18410293635751694569
-13740256 8 18410576210176697018
-13862211 1 18413106177874274487
-14251752 14 17676759877539716791
-14790565 3 17187853013082274809
-15042514 8 18339925904912421624
-15196674 1 18410575123323072320
-15352361 1 18411138034980704990
-15536298 74 18269554021493342577
-17492 89 18050848020571904831
-17804303 29 18341333374738578753
-17857418 61 18335981995954276890
-1813 80 17531237404912167332
-19141452 34 18131069372254696807
-19784866 240 18408610261689818540
-200 152 18201718461536864040
-20281475 54 18410579517143623172
-20374829 77 18410292501943696906
-21267235 1 18409173207390697970
-221490 88 18046351009370748643
-22950370 63 18410015463520380068
-2297311 6 18271533001058268020
-23198884 109 15213020423003668335
-23402539 116 18412259519323408063
-23522609 53 18122096202358703284
-23559900 14 18411130376896020720
-3004659 81 18186237334166466750
-335352 9 18410291398675159453
-351380 3 18334855009299434578
-4214541 1 18410573955155498688
-465052 167 18342463693792489230
-5104073 3 18272092729032038920
-559249 180 18336543824499058767
-5718773 13 18270675506496143239
-59682541 35 18200861951951006818
-59682541 52 13479401722923938466
-59755656 215 18337391539680660046
-6138700 20 18408885109622266363
-76465 3 18271521026394340119
-9709674 26 18191025809783350819
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-365.22
-13.42
-2.26
-0.59
-16.4
-0.2
-0
--9.27
--0.06
--0.16
-0
--0.02
--0.03
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-800.346
-
-> <PUBCHEM_SHAPE_VOLUME>
-198.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967612.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967612.sdf
deleted file mode 100644
index 35f3adc9ce0c11ab07fb19e5f0b64071f364fdd0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967612.sdf
+++ /dev/null
@@ -1,180 +0,0 @@
-64790
-  -OEChem-10062121523D
-
- 17 18  0     0  0  0  0  0  0999 V2000
-    4.1367    0.1309   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0053   -0.7310   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4338   -1.2627    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4327   -1.2660   -1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7265    2.8842    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1247    0.9780   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2638   -0.6485    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1978    0.6682   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8789    1.6771   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5839   -1.7366    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5557    0.9341   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9549   -1.4751    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4367   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0293    1.4615    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2109   -2.7540    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9239    1.9553   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6495   -2.3121    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-64790
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.18
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.18
-14 0.42
-15 0.15
-16 0.15
-17 0.15
-2 1.45
-3 -0.65
-4 -0.65
-5 -0.57
-6 -0.79
-7 -0.01
-8 0.09
-9 0.72
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 2 6 7 8 9 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0000FD1600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-21.6535
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.529
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1 1 17038663565800724517
-108231 29 18117847813502272850
-11132069 177 18130502011543513426
-11206711 2 18410011026956365732
-12032990 46 18337680822770309786
-12423570 1 16382538282996577565
-12932764 1 17989484113363617410
-13024252 1 18040154002627400877
-13380535 21 18124329215715442544
-13380535 76 18121775036986953116
-14325111 11 18410855422148650372
-14614273 12 18115582634839112764
-15775835 57 18273217465139783162
-16945 1 18338516344027177478
-17844478 74 18337123314323960530
-193761 8 18050567339799549414
-20201158 50 18261107495574473859
-20510252 161 18342459244765332008
-20525323 117 18409727318438346754
-20871998 184 18271249330720285893
-21040471 1 17906171746230626432
-21061003 4 18266186195701849985
-21501502 16 18266172825648135290
-21524375 3 17617375078578023381
-22802520 49 18055090769475685134
-2334 1 18266459991182479304
-23402539 116 18341602755166460014
-23402655 69 18268695127166543981
-23552423 10 18261676961151382822
-23559900 14 17767689357221640246
-241688 4 18341604970947455097
-2748010 2 18338790242597526316
-3312278 4 18261112971620606210
-5084963 1 17988921218975641722
-528886 8 18410851062118743043
-81228 2 18336544906809978385
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-250.66
-4.6
-2.19
-0.79
-3.42
-1.07
-0
--0.71
-0
--0.87
-0
--0.44
--0.25
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-524.61
-
-> <PUBCHEM_SHAPE_VOLUME>
-143.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967720.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967720.sdf
deleted file mode 100644
index bcd11c19947b3ca1e319230678d22e11b2478d63..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967720.sdf
+++ /dev/null
@@ -1,395 +0,0 @@
-49830372
-  -OEChem-10062121523D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-    2.9289    0.2946   -1.9066 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9894    0.2524    0.1120 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6522   -3.1834    0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5726   -1.3080    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3951   -0.0257   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3256    0.9433   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4676    1.3608    2.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0274   -2.6197   -1.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1223    1.3610    2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9721    0.8841   -0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2011    0.3450   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7011   -0.8134    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3510    0.7183    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1855   -0.6108    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8563   -0.3680   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2387   -0.2004    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0067    0.8738    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9053    0.7024   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5978    0.8576    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4643   -2.3189   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6414    0.6335   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0746    1.3941   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4148    1.1918    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7114    1.2020    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7976    0.6974   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2278    0.3224   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5302   -0.4449   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4565    1.9018   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5804    0.8215   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9216   -0.3829   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8479    1.9638   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8878   -0.1509   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4038   -0.3575    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6277    0.3068   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3657   -1.7135    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8137   -0.3848    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5518   -2.4049    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7757   -1.7406    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3366    0.4525    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1331   -1.1316    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4626   -0.9976    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7414   -1.0003   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5776   -0.4222   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1468    0.6690   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1466   -0.9488    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7493    2.1998   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4995    1.3587    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7461    0.1078   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8448   -3.5795   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8547   -1.9071   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0306   -1.3908   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9003    2.8018   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0459    1.6011    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7188    1.2552    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4156   -1.3093   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3482    2.9091   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3796    1.7957   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3116    1.3292   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6718    1.3630   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4604   -2.2978    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5239   -3.4608    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6993   -2.2788    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 23  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 49  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 53  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 57  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 58  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 19  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 38  2  0  0  0  0
- 37 38  1  0  0  0  0
- 37 61  1  0  0  0  0
- 38 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830372
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-48
-59
-55
-29
-13
-37
-35
-47
-19
-38
-41
-50
-18
-27
-39
-4
-54
-43
-49
-17
-53
-15
-61
-26
-51
-52
-6
-8
-45
-24
-57
-34
-10
-60
-28
-46
-22
-32
-33
-20
-23
-9
-56
-40
-44
-21
-58
-30
-7
-25
-36
-3
-2
-11
-14
-42
-16
-12
-31
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.08
-10 -0.55
-11 -0.55
-12 0.32
-13 -0.05
-16 -0.3
-17 0.05
-18 0.04
-2 -0.19
-20 0.57
-21 -0.05
-22 0.14
-23 0.41
-24 0.16
-25 0.05
-26 -0.11
-27 -0.15
-28 -0.15
-29 0.12
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.69
-33 0.12
-34 -0.15
-35 -0.15
-36 0.19
-37 -0.15
-38 -0.15
-4 -0.57
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 0.31
-50 0.37
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.37
-58 0.37
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-62 0.15
-7 -0.62
-8 -0.8
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 12 14 15 hydrophobe
-3 7 9 23 cation
-5 1 18 19 21 26 rings
-5 5 6 13 16 22 rings
-6 25 27 28 29 30 31 rings
-6 33 34 35 36 37 38 rings
-6 7 17 18 19 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.8733
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.161
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 15626220235404074157
-10533779 47 17775573026246578663
-11409948 35 18339641140349763750
-11456790 92 17203611497430783555
-11534866 41 18202849842318680718
-11607047 74 17897172531822165724
-12013929 2 18408601458251982529
-12089408 11 18259707813494306285
-12522641 33 11097849683588916289
-12539745 222 18343586205751266569
-12559415 141 18261685826228678691
-12664476 115 16200432464637140625
-12741549 16 17988924474640890097
-13947947 74 14056715755900061941
-14117953 113 14996285829139590199
-14118638 360 14129325274963621733
-14202775 3 18187370956694332435
-14251764 46 10879995757328788573
-14344974 52 9079107861560456221
-15065858 18 18335135428251948709
-15247644 1 18411138038923095419
-15289351 153 17131835344653490689
-15419008 145 16702311131278215121
-15510794 2 18410014330155598311
-15840311 113 17677053550656682476
-16067689 302 18339361869055474390
-16728433 110 18343579677311195152
-16991971 28 17240488013224351125
-1818759 1 17894631466002479843
-20105231 36 18259700095000218803
-2026 5 18338794499670291694
-21057603 238 17983303625771438116
-21095086 128 18259702298212745064
-21362267 20 18337391647540782227
-21792934 111 15626221325750553376
-21792938 703 17531257170905421971
-21895431 317 17676478399144310922
-232437 2 18186239541768997063
-23378982 100 17775007830167791289
-23576562 1 13118587167820747902
-24771293 8 8502386559156006999
-24893992 56 17632576089436727743
-249057 3 14490475322588597845
-3178227 256 17203607103927327860
-335352 9 15357698595466614804
-439807 62 18413108368766284322
-44426699 60 18408610284003373694
-45377200 153 18041000700081309643
-5381727 24 16343981438979906815
-54039377 194 17749389287277163733
-5937810 71 11026058164072629663
-6081469 158 18272090504634851633
-9663363 56 17132116853947890368
-9937071 3 18344144782921214154
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-731.99
-42.13
-2.1
-1.56
-62.53
-1.45
-0.47
-28.66
-2.87
--1.64
--0.03
--2.73
--0.47
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1606.695
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967878.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967878.sdf
deleted file mode 100644
index 7248bd0aaf62033ff1a683f3727524807feeeebd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967878.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-49830398
-  -OEChem-10052115183D
-
- 63 67  0     1  0  0  0  0  0999 V2000
-    5.6054    1.8853    0.1180 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2054   -4.1268    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6699   -0.0617    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0507   -2.2775    2.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9869    1.5831    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3749    0.2657   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9252   -1.0162   -0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6032    3.9116    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3488    3.2627    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2022   -1.4352   -1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.0333   -3.4182   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7266   -1.1537   -0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3937   -2.5078    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.6704   -2.8600   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3595   -1.7497   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8542   -2.9406   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8260   -3.0668    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3001    1.2735    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3094    2.2138    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7137    2.9014    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8975    3.5306    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9679   -0.0790   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3214    0.4123    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9209   -1.2681   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2619   -0.7931    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1873    1.0044   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0444    0.4817    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8368    2.5053    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8615   -2.1358   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1550    2.2775   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8691    1.2322    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9797    3.0280   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0512   -0.8790    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4805   -0.7208   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0569   -4.4982   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8791   -0.9505    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4817   -2.4280    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8940   -2.9377   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2927   -3.3084   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7449   -1.1081   -3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7137   -3.4365   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6299   -0.2599   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7075   -2.5493    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5675   -1.4054    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5085    0.7867   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1825   -0.3442   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8990    1.3361    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7884    0.4950    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4135   -1.4317   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3437   -2.1740   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6951   -1.6837    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0101   -0.6009    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6190    4.3399    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2128    4.2630   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3829   -2.2791   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3620   -3.0749    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6323   -1.9317    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0374    2.7035   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0096    0.8210    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9677    4.0190   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0389   -1.2173    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4696   -1.6187    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6376   -0.8757    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 43  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
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- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 21 53  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  1  0  0  0  0
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- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830398
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-113
-61
-131
-92
-6
-134
-75
-16
-30
-68
-111
-145
-101
-54
-31
-146
-133
-141
-28
-41
-87
-114
-91
-143
-42
-144
-65
-3
-104
-59
-84
-46
-76
-57
-78
-74
-9
-50
-115
-95
-86
-136
-10
-124
-112
-33
-96
-11
-38
-22
-71
-19
-14
-127
-142
-12
-110
-99
-106
-29
-39
-89
-121
-48
-43
-20
-122
-67
-53
-137
-80
-107
-58
-64
-129
-66
-55
-56
-138
-18
-82
-108
-44
-83
-15
-81
-52
-97
-7
-103
-24
-102
-17
-63
-79
-135
-100
-13
-105
-94
-119
-90
-45
-26
-21
-8
-93
-32
-60
-73
-47
-88
-70
-36
-37
-49
-27
-2
-126
-98
-5
-118
-117
-109
-4
-85
-72
-139
-51
-69
-116
-128
-125
-123
-40
-35
-34
-140
-77
-23
-120
-62
-25
-130
-132
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 0.14
-11 0.14
-12 0.37
-13 0.06
-15 -0.29
-16 -0.29
-17 0.57
-18 0.41
-19 0.19
-2 -0.57
-20 0.72
-21 0.16
-22 0.37
-23 0.37
-24 0.27
-25 0.27
-26 0.1
-27 -0.14
-28 0.1
-29 0.27
-3 -0.87
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-4 -0.8
-40 0.15
-41 0.15
-42 0.4
-43 0.37
-44 0.37
-5 -0.62
-53 0.15
-54 0.4
-58 0.15
-59 0.15
-6 -0.84
-60 0.15
-7 -0.81
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 cation
-1 7 cation
-1 9 donor
-4 5 8 9 20 cation
-6 26 27 28 30 31 32 rings
-6 5 8 18 19 20 21 rings
-6 6 7 22 23 24 25 rings
-7 10 11 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859FE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-136.8984
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.825
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18340208497519937849
-10928967 22 18192725440349378275
-11421498 54 17703800210537465048
-114674 6 18335711545973622184
-11578080 2 16953656036418926604
-11963148 33 18265605666769844775
-11991303 11 17900550287656576532
-12107183 9 17841732729045852705
-12422481 6 17774449266118945351
-12553582 1 17619360809963673304
-12655387 17 18194126210443817813
-12788726 201 17255698395707235944
-13150687 139 18045804514076466580
-1361 2 18269838764871249317
-14910700 183 18125987502842591480
-15003188 105 18261673679923183666
-15297060 5 16486979556304488062
-15347590 135 17846207921379947184
-15484559 13 18193847161395830756
-17492 89 18270683056536147525
-19026451 147 18338517443855810346
-19301679 30 18410578397175316257
-20028762 73 18130223886847516068
-20775438 99 18339073912730462279
-20775530 9 18191315883237297293
-21133410 32 16522501406298422434
-21197605 99 18268712894718194775
-21285901 2 18040989679015899053
-21703447 108 18409161095693874889
-22956985 138 18117263767534501130
-23559900 14 18125717894453869412
-23569914 152 17689397557901979997
-25222932 49 18335698300242188182
-345986 75 17917711288716702097
-394071 54 18339938094546027265
-463206 1 18199465644058672453
-4756261 7 18119217655626898386
-50009960 94 17897139386984126611
-5309563 4 18340491075548525372
-57359948 33 17240474793779017477
-59755656 215 18261110819789587617
-613672 6 17910097024105750092
-6669772 16 18189330328984419827
-6823239 73 18056201267951304142
-86090 222 18262247727750058984
-9709674 26 18410299072890498253
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-631.11
-14.95
-5.48
-1.67
-29.12
-0.83
--0.19
--7.11
-0.88
--7.52
--0.17
--1.23
--1.99
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1375.963
-
-> <PUBCHEM_SHAPE_VOLUME>
-345.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967887.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967887.sdf
deleted file mode 100644
index 4158e0b25ade9e1f963e1f62fc0bd354709501cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967887.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830436
-  -OEChem-10062121523D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -3.5408   -0.8464    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9976   -1.2581    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0748    0.0444    0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1972    2.4306   -0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1750   -1.4635    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9425   -0.6063   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0593    0.7198    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8054    0.4853    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5640   -0.5701   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7374   -1.7038   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3702    0.9322   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8721    1.8331    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2732    1.7634    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2731   -0.0963    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4690   -3.0998   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6374    0.1372    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8787    2.1661   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9224   -0.5176    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0445    1.4065   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7559   -1.7565    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9791   -1.4226   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4238    2.8009    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8692    2.6158    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8585   -1.7901    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9550   -1.0835    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0164   -3.1439   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3844   -3.7003   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7795   -3.5677    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2515    3.0168   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2051    0.2721    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1157   -0.1948   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0795    1.6990   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4718   -2.5651   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5476   -2.1194    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3751   -1.1595   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7125   -2.3169    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 17  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830436
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-19
-26
-12
-8
-17
-13
-10
-15
-22
-33
-16
-7
-29
-24
-21
-4
-28
-30
-25
-3
-1
-9
-20
-6
-34
-27
-18
-14
-32
-5
-11
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 -0.33
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.08
-17 0.16
-18 0.28
-19 0.16
-2 0.3
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-29 0.15
-3 -0.71
-32 0.15
-35 0.36
-36 0.36
-4 -0.62
-5 -0.99
-8 0.29
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-5 2 3 6 8 10 rings
-6 4 11 14 16 17 19 rings
-6 6 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.4033
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.803
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-108634 29 18114473317996724698
-11963148 33 18336259154204817466
-12107183 9 17769390326734899321
-12403259 226 18337668612083471668
-12596602 18 16486972955113852859
-12623949 98 18202014208790724511
-12916754 54 18411140208018080457
-13402501 40 18408606980673057771
-13533116 47 18202004365031143011
-13544653 18 18409174320140571025
-13551218 46 18343303669737967127
-13685833 64 18335424603899448851
-13955234 65 18200589340594947800
-14617045 38 18341057392835382702
-14866123 147 16615050293304205442
-15196674 1 18410573950955476948
-15352361 1 18408605881282281387
-17492 89 18267584607168608462
-1768 124 18130228259251233119
-17859628 70 18272937102987337902
-1813 80 17603586343988330173
-19141452 34 18271806886849313871
-193927 3 17968107434123936809
-200 152 17917699176455168093
-20028762 73 18201717375053622287
-20261772 1 18131629010498137238
-20281475 54 18338806606691890940
-20403669 9 18408889533654703131
-20645477 70 18409165523794354210
-21197605 99 18126570248026167727
-21267235 1 18342181051180461006
-21279426 13 18334851672568333493
-221490 88 18339923710753280444
-23402539 116 18334289864780859093
-23522609 53 18122097305643143332
-23557571 272 17967808340875386773
-23559900 14 18337664222611038404
-239999 70 18114460158173932464
-2871803 45 18186798084711530379
-3004659 81 17894348908171621711
-3014063 24 18200870781961051607
-314194 84 18270680999732206639
-33382 64 18343304764463718555
-33824 294 18412542115951480922
-3421961 26 18340206405258473945
-4214541 1 18338796706491729665
-465052 167 18343869934714875735
-5104073 3 18271518694010788624
-5718773 13 18262513689759278690
-59755656 215 18113612375054648171
-9709674 26 18336268959624826754
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.8
-13.03
-2.68
-0.71
-15.63
-0.53
--0.02
-9.22
-1.59
--0.79
--0.39
--0.05
--0.05
-1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-843.195
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967992.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967992.sdf
deleted file mode 100644
index b4f46d1c5fc23f113dba46bacf324c7f392a05f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967992.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-49830498
-  -OEChem-10052115183D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    1.4381   -0.5171    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4392    2.2955    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7344   -4.1189   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1076   -0.9936   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7605    0.8733    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2602   -0.5128   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9378   -0.0702    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2511    1.0697    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1697   -2.3598   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3448    0.4446   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5374   -1.8790   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4921   -2.8023   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9574    1.1099    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9277    1.2117   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5653    0.1056    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1702    1.7080   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3404    1.2921    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3107    1.3939   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0170    1.4339    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5715    1.0582    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2388    2.5889   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8821   -3.3314   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3520    1.3374    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3347    1.4127   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1856   -1.2018    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7279    0.9912    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5502   -2.2685   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7251   -3.8636   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4421    0.9986    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3892    1.1801   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7596   -0.8501    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2575    2.0279   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8904    1.3229    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8377    1.5040   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0938    1.5753    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5400    0.8463    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1569    3.5839   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  5  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 20  2  0  0  0  0
-  2 21  1  0  0  0  0
-  3 22  3  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 22  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830498
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-7
-17
-14
-5
-16
-15
-19
-8
-20
-10
-2
-9
-4
-6
-12
-3
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.87
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.62
-20 0.16
-21 0.16
-22 0.48
-25 0.4
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.56
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 0.1
-5 0.51
-7 -0.15
-8 -0.14
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 cation
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-6 2 10 15 16 20 21 rings
-6 4 6 7 9 11 12 rings
-6 8 13 14 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.9191
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18341618118386043977
-10411042 1 17545884188511854347
-105312 117 18412261756990878300
-11552529 35 16517665903997022546
-12107183 9 18262506015047482834
-12236239 1 17821727277859897904
-12293681 160 17847064363326970241
-12390115 104 18343030990706091937
-12422481 6 17749941159987884020
-12516196 113 8935000365106622916
-12596602 18 16588306115704238105
-12788726 201 17538858279282296698
-13540713 4 18263097535044904555
-13540713 5 18270380717136574151
-14341114 328 17240203244018572721
-14466204 15 18410570708271265912
-14713325 29 18262805206253229483
-15042514 8 17832989725297121650
-15230672 131 18408325480886645710
-167882 2 18338798892767402278
-17913733 40 18341910575414776387
-18785283 64 18189896413921159886
-20554085 129 18059555989090280002
-20645477 56 18341053003267730921
-21033648 29 18200303450629279248
-21279426 13 18272662233965474470
-212916 134 18341882035356697776
-21756936 100 18341606057447554438
-23366157 5 18115304466935108818
-23559900 14 18055065467723520139
-249999 5 18338235938466292386
-25147074 1 18338497704012291183
-283562 15 18195519522882010423
-3298306 158 18272371983938113262
-3411729 13 18261392191781827651
-4280585 95 10159701261397264118
-469060 322 18192733330583914795
-495365 180 17489866042924637158
-5104073 3 18189907405533346241
-5265222 85 18193850455972823988
-5385378 56 18340213985638056467
-56616090 163 18413396427305458646
-57124632 79 18265608797346783786
-59755656 215 18341336587616625196
-6327066 14 18335133185715031413
-7226269 152 18131631210080744104
-77188 2 17402331469015303782
-7808743 9 18409166644743973217
-79837 15 18189898788890732850
-9862522 239 18188474835495966885
-9981440 41 18408042931165700683
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.81
-13.33
-3.78
-0.94
-5.75
-4.26
--0.05
--13.56
--1.04
--1.26
-0.41
-1.03
--0.39
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-957.588
-
-> <PUBCHEM_SHAPE_VOLUME>
-233
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1967998.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1967998.sdf
deleted file mode 100644
index ac01c120dbf8a316f8f9e1249f317429226bfb21..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1967998.sdf
+++ /dev/null
@@ -1,396 +0,0 @@
-49830510
-  -OEChem-10052115183D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    6.9191    0.4589   -0.0107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1923    0.1714   -0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5287    1.1584   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7323    3.0738    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2239   -0.9196   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9655    1.0817   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1112   -4.5703   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0708    3.2222    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8720   -3.9465    0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9488    1.6082   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1932   -0.6013    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5580    1.9968   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7766   -0.2861   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5436   -0.1781    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2137    1.6366   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8277   -1.6540   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1968    0.9079   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9201    2.8423    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1139    1.3846   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6095    3.3192    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4075    2.5903    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9838    2.4278    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9904   -2.6265    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2171   -1.8980   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2561   -3.8318   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9846   -1.6347    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1809    0.4959   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4575   -3.1173   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4777   -4.1143   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3334   -2.7643    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3698    1.1960    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2523    2.5707    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0459    1.8897    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6915    2.1877   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2676   -0.3953    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3246   -1.6789    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4029    3.0605   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5057    1.8756   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6471   -0.6603   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0695   -0.8177    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2694    0.3954   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7105    0.0743    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9033   -1.8375   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3325   -2.2921    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5357   -1.9779   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3934   -0.0221   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6957    3.4177    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8631    0.8129   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3929    4.2583    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8108    4.0732    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7811   -0.7198    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1329   -1.2723   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4188   -3.3102   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6622   -5.0618   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9263   -2.0506    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0641   -5.5061   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1242    3.2173    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 50  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 32  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 47  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 32  2  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830510
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-62
-74
-67
-5
-83
-15
-64
-84
-70
-35
-73
-92
-14
-24
-43
-6
-68
-85
-31
-58
-72
-54
-69
-77
-52
-20
-56
-18
-23
-41
-13
-38
-75
-65
-32
-79
-47
-93
-91
-39
-25
-22
-87
-46
-7
-95
-53
-36
-55
-27
-17
-66
-34
-26
-50
-33
-10
-89
-80
-2
-16
-57
-82
-29
-94
-76
-37
-11
-59
-81
-19
-28
-78
-42
-71
-49
-86
-63
-9
-3
-90
-44
-12
-60
-88
-48
-30
-61
-4
-45
-8
-21
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 0.27
-11 0.27
-12 0.37
-13 0.37
-14 0.27
-15 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.81
-20 -0.15
-21 0.1
-22 0.72
-24 0.1
-25 -0.15
-26 -0.15
-27 0.41
-28 -0.15
-29 -0.15
-3 -0.84
-30 0.14
-31 0.18
-32 0.16
-4 -0.6
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.6
-50 0.4
-51 0.15
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.27
-57 0.15
-6 -0.62
-7 0.3
-8 -0.62
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 cation
-1 3 cation
-1 4 donor
-1 5 donor
-1 7 donor
-1 9 acceptor
-4 4 6 8 22 cation
-5 7 9 23 25 30 rings
-6 15 17 18 19 20 21 rings
-6 2 3 10 11 12 13 rings
-6 23 24 25 26 28 29 rings
-6 6 8 22 27 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.5223
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.992
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 57 18117013254803474139
-10050765 1 18266740174186741989
-10316853 100 18408605885408274746
-10580692 12 18410012119096955145
-10835480 77 18263355907381941845
-10864689 126 18337679602783359302
-1100329 8 18267020738081265956
-11014199 57 17620193131480831826
-11513181 2 18272654592491369742
-11719270 70 18410287025691868888
-13402501 40 18334859424161382810
-1361 2 18410012147847780385
-13692114 37 18269826666249135002
-138480 1 17762056537212580112
-14028597 1 17845672408130604537
-14394314 77 18341337713167757657
-14784336 7 17988075716721122329
-14790565 3 18410294743663892069
-15320467 1 18410856559650378091
-15347590 135 17988352762811630608
-15400415 2 18338516455744800389
-15483637 11 17977947113514779107
-15890870 6 18408042935702942326
-15927050 60 18268991054492109519
-16067689 134 17404026920915716685
-17492 89 18196935465828965892
-19930381 70 18265896848187183712
-20028762 73 18343865515757634196
-20721686 56 18335707130805712451
-20764821 26 18193560201634450310
-21133410 38 18129398020386161249
-21133410 62 18188471533172856607
-21133410 90 17489023894279544464
-21197605 99 18410576231593991951
-23516275 137 17202229428131061543
-23559900 14 18121771730237025881
-338550 245 18261958573329709485
-3882209 13 16963754985552039267
-437795 51 18408887343136707327
-437795 96 18117571828116882787
-5265222 85 18046919447797379269
-5309563 4 18123470471100796726
-59755656 215 18410015437703350580
-653340 110 17548127192379600200
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-620.57
-16.2
-5.99
-0.77
-21.63
-4.98
-0.01
--3.06
--1.09
--4.5
-0.21
-0.06
-0.16
-0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1345.138
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968070.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968070.sdf
deleted file mode 100644
index df33dcf2285ff8066dda93a2379d65a9ce973c9b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968070.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-15986273
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    5.5627    0.8930   -0.0059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0862   -2.8961   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8821    2.5340    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2444    0.7530    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0563   -2.2645   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8053    1.7993    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1668    1.8683    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9052    2.5519   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3249   -0.1255    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2382   -1.5122   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6154    0.4585    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1332    0.6126    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8351   -0.5799   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4248   -2.2801   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2820   -1.9557   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7808   -0.3062    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6843   -1.6858    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2392   -0.5002   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8146    1.9072    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8604    0.7285   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4946    1.7370    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2144   -3.2707   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3755   -3.3682   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7613    0.1622    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5791   -2.3001    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8598   -1.3930   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8427    2.0494   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0367    3.5565   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 20  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15986273
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.12
-11 0.09
-12 0.41
-13 0.09
-14 -0.15
-15 0.54
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.54
-2 -0.57
-20 0.49
-21 0.4
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-4 -0.6
-5 -0.55
-6 -0.31
-7 -0.31
-8 -0.8
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-1 8 donor
-3 4 6 12 cation
-6 6 7 12 13 18 20 rings
-6 9 10 11 14 16 17 rings
-7 4 5 9 10 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-00F3EE6100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.5599
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.76
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17546165659030080406
-10608611 8 18409728430792749879
-10616163 171 18411139168530402207
-10646746 165 18412826902194833472
-10670039 82 18261689163654722500
-10967382 1 18410855421526236147
-11578080 2 17096912586621270558
-12390115 104 18271544025622573656
-12403259 226 18125718139145296288
-12403259 415 18272646900521069944
-12403260 363 18338229487699167972
-13140716 1 17977954801690634739
-138480 1 17762338020241999650
-14178342 30 18410845539054609712
-14223421 5 18409450275984125015
-14251751 93 18343300396603154838
-14466204 15 18410002244244312544
-15042514 8 18049726514015692466
-15196674 1 18410856543019310442
-15442244 35 18267021648324292946
-15536298 74 18343023268228702254
-16945 1 18410856589947660459
-17492 89 18410291385173994787
-18186145 218 18198065776514240717
-19591789 44 18410856581610771134
-200 152 18201431532484626007
-20510252 161 18270684301950101881
-21267235 1 18338243789666301370
-21279426 13 18340774720258986062
-21501502 16 18338514140762007499
-21524375 3 18341051925410527982
-2334 1 18338797814835755235
-23366157 5 18041564624918375138
-23402539 116 18269267031620199623
-23558518 356 18261119547595610931
-23559900 14 18269829981584547104
-23566358 2 18342461395953103615
-238 59 17033841181211291845
-2748010 2 18267308638202529007
-2871803 45 18338793519863217191
-350125 39 18410577322473259825
-4214541 1 18410856572899634088
-5104073 3 18410291381141732986
-58051976 378 18413107285769822790
-59755656 215 18410857654972598887
-7364860 26 18341615876117936990
-7832392 63 18268149751491232115
-9709674 26 18411986861904526142
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.82
-8.39
-3.06
-0.69
-6.83
-0.12
-0.02
--2.59
-0.01
--1.66
-0.05
--0.29
--0.27
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-824.995
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968127.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968127.sdf
deleted file mode 100644
index 680fedfb2fbfcbff69dedbcbbaf194fe620cf5e9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968127.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-11338778
-  -OEChem-10052115183D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-    2.4084    3.8517   -0.6289 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6888    0.6198    0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9920   -0.3833   -0.8380 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8629   -1.9047   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8467   -0.4601    0.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3447   -1.1089   -0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2101   -3.2234   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5508    1.7357    0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7401   -1.0005    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8223   -1.3752    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3544   -0.7453    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6417   -2.1525    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1549    0.2739    2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4441    0.8912   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7417   -0.2009   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5352   -2.0845   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5375   -0.2683   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6290   -1.3166   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3746    1.1037    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3910    0.7416    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0645   -2.4367   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1427    1.8117   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0913   -3.3661   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8127   -1.4269    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9241   -0.7722    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8226    2.3355   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2596    1.9791    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3762    3.0241   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9393    2.6678    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2573    3.1904   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7872   -1.5300    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5981   -2.3469   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6813   -0.6192    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1950    0.2008    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8647   -1.9618    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5904   -2.2820    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4081   -3.1068    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7962    1.2069    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6601    0.2686    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2220    0.3079    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4956   -2.6540   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2127    0.7853    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6638    1.6034   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9744    1.4056   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2066   -1.1201   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0760    0.0998   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1261    0.6602   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0811   -2.5961   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3360   -4.2739   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6650   -2.4767    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9231   -1.1087    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4980    2.2146   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4912    1.5769    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6246    3.4304   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6257    2.7964    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 16  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 48  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11338778
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-11
-32
-22
-61
-31
-52
-25
-13
-21
-67
-42
-40
-20
-50
-34
-59
-33
-38
-47
-19
-29
-14
-26
-60
-65
-41
-43
-63
-2
-64
-39
-45
-24
-16
-3
-9
-36
-44
-49
-57
-5
-51
-54
-55
-48
-30
-35
-27
-56
-10
-62
-18
-8
-12
-15
-6
-23
-66
-37
-4
-53
-28
-46
-7
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 0.27
-11 0.37
-14 0.27
-15 0.27
-16 0.72
-17 -0.2
-18 0.36
-19 0.17
-2 -0.14
-20 0.25
-21 -0.15
-22 0.05
-23 0.16
-24 -0.18
-25 -0.07
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.81
-30 0.19
-4 -0.87
-41 0.4
-48 0.15
-49 0.15
-5 0.33
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.62
-7 -0.62
-8 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 cation
-1 4 donor
-1 6 acceptor
-3 5 8 20 cation
-3 9 12 13 hydrophobe
-4 4 6 7 16 cation
-5 2 5 20 24 25 rings
-5 5 8 17 19 20 rings
-6 22 26 27 28 29 30 rings
-6 6 7 16 18 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AD041A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-144.5261
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.123
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18266188240665692798
-10675989 125 16683712123232005343
-10906281 52 18265630796981416953
-1100329 8 18341618182377789719
-11112241 14 16772361067795392592
-11513181 2 17701539752174712510
-11595378 159 18189043231848097626
-11963148 33 17614564074867165419
-12422481 6 18265052427668395153
-12553582 1 18409156714990308676
-13140716 1 18268991067440087275
-13402501 40 18131074792767045054
-13726171 33 18337679590352638232
-14020679 6 18040723614365795171
-14117953 113 18123464982027104284
-14341114 328 18113903723591356531
-14787075 74 17822014194138030491
-14790565 3 18343030977368074457
-14840074 17 18408612456423595900
-14955137 171 18342466945304050875
-15001296 14 18265615574752461836
-15297060 5 17845946224895789106
-15403338 16 17604139312306101123
-15575132 122 18261117326891713108
-15685185 35 17171545469822017156
-15927050 60 17908992354227805380
-1601671 61 18340774762390825083
-17492 54 18043557043056318100
-1813 80 17895183424491473825
-19319366 153 17894629279790637378
-19591789 44 18269845379463692207
-20642791 178 18337689571951072629
-20642791 35 18338804532470723932
-20691752 17 17824524486785070488
-20715895 44 17248350397658143341
-21033648 29 17774993558096532579
-23558518 356 17687468279165521598
-23559900 14 17917163787428178940
-338550 245 18194123138328715685
-350125 39 18411706487283358009
-3680242 22 18337681836129033458
-463206 1 18192152822598809132
-469060 322 18265625285931942608
-5265222 85 17327754297275874780
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.36
-10.95
-4.17
-1.56
-2.17
-1.41
--0.25
--2.49
--3.63
--0.8
-1.52
--1.42
--0.32
--1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1255.653
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968130.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968130.sdf
deleted file mode 100644
index 1be315f994787467294d99a742e0af2d89d7da61..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968130.sdf
+++ /dev/null
@@ -1,151 +0,0 @@
-49831040
-  -OEChem-10052115183D
-
- 15 16  0     0  0  0  0  0  0999 V2000
-   -0.4844    2.8043   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.2392    0.1702    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0216   -1.8913   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0880   -1.0067   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4071   -0.6999    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2768    1.3898    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0663   -1.1636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6018    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7813    1.1072    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4377   -1.5745   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0506    0.6456    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6776   -2.6495   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8923    1.3316    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2914    1.4158    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8134    2.2928    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  8  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831040
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.14
-10 0.47
-11 0.02
-12 0.06
-13 0.15
-14 0.4
-15 0.4
-2 0.33
-3 -0.34
-4 -0.34
-5 -0.62
-6 -0.88
-7 0.1
-8 0.27
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 5 acceptor
-1 6 donor
-4 2 4 6 8 cation
-5 2 3 4 7 8 rings
-6 2 5 7 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-24.7031
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.486
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12423570 1 17196592403798047902
-12524768 44 18341900688051686335
-12897270 3 18410856559660901740
-16945 1 18266459797845374631
-18185500 45 18339080492308200903
-193761 8 18194682566471952260
-19973954 147 18266741285722655540
-21040471 1 17690279309358833926
-23552423 10 18334016072925855262
-23559900 14 17263004650696341550
-241688 4 18410575071904836401
-2748010 2 18411419548269048175
-5084963 1 17914325784486169579
-66348 1 18339642364061450017
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-203.34
-2.82
-2.54
-0.58
-0.33
-1.21
-0
--0.17
-0
--0.3
-0
--0.03
-0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-435.103
-
-> <PUBCHEM_SHAPE_VOLUME>
-114.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968151.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968151.sdf
deleted file mode 100644
index da71f9fd4eb83455ebcf52258328a3a89acce6e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968151.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-136027069
-  -OEChem-10052115183D
-
- 26 29  0     0  0  0  0  0  0999 V2000
-   -4.7773    0.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4729   -3.1682    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7778   -1.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0634   -1.4310   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2118    0.9646    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5341   -1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2706    0.5093   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9488    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2320    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2336   -0.0603   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7821   -1.9865   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0826   -0.0928    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7245    2.1960    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5037    0.1115    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1095    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0234    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3657   -0.9795    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4015    1.5450   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7285   -0.7292    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8873   -2.0233   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1247    3.0970    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7660    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3958    2.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0184   -2.0075    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8574    2.5296   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4434   -1.5456    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 12  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 18  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027069
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 0.1
-11 0.64
-12 0.46
-13 -0.15
-14 0.05
-15 -0.11
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 -0.57
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 0.56
-4 -0.49
-5 -0.57
-6 -0.71
-7 -0.62
-8 0.19
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 7 acceptor
-3 5 6 12 cation
-5 1 9 10 13 15 rings
-5 3 5 6 8 12 rings
-6 3 4 8 9 10 11 rings
-6 7 14 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BBD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.8847
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18335137596239969781
-10319926 262 18341033208559861106
-10411042 1 17689999359254840747
-10608611 8 18341328980871055432
-10616163 171 18339644546279740118
-11405975 8 18408318900373515634
-12107183 9 17831292796903015488
-12173636 292 18410570678311626173
-12236239 1 17821446854617015568
-12390115 104 18200329710164880017
-12403814 3 17676202464147507629
-12500047 106 18412541020275579128
-13140716 1 18049733102911489659
-13167823 11 18334010601570011034
-13544592 145 18270412572713310326
-13675066 3 18041006132639223608
-138480 1 17473825026567951939
-14508225 48 18053086600718184167
-14790565 3 18268718216631736737
-15042514 8 18264495160268267379
-15196674 1 18410855468765601636
-15375358 24 18272934908005556302
-15442244 35 18408884027690836712
-1813 80 16732706026115350020
-18186145 218 18187640289296499052
-200 152 17275382105732506709
-20510252 161 18343024393541392865
-20602899 9 15698277828487058175
-20645477 56 18410014333801712333
-20645477 70 16916515753039108630
-21033648 29 18338221696460519809
-21065198 57 18411699920045786144
-21236236 1 18341613746341353891
-21267235 1 18409457985207756706
-22224240 67 18339372886083549001
-23227448 37 18411981398726880621
-23402539 116 18342168973553044413
-23402655 69 18409450302207473084
-23557571 272 18271817868700595892
-23558518 356 17971474258792287296
-23559900 14 18272652291058278598
-245318 6 16376927411037280724
-3004659 81 18263087631161309486
-335352 9 18338516318721760190
-350125 39 18411141359660120497
-3545911 37 18412829088349108808
-4073 2 18114466768978031146
-4214541 1 18410573985441835328
-474 4 17386293224209035540
-474229 33 18410576185024110699
-495365 180 17346302813832978490
-5104073 3 18409165528437358584
-559249 180 18337104571619794426
-573450 72 18334282185242236018
-69090 78 18411135827071966359
-77779 3 18410294726884325860
-9709674 26 18342463651138338846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-364.09
-10.26
-2.42
-0.59
-6.35
-0.94
-0
--3.85
-0
--1.7
-0
--0.03
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-820.499
-
-> <PUBCHEM_SHAPE_VOLUME>
-194.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968245.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968245.sdf
deleted file mode 100644
index d11764361a8b6021a3eb887014aa84596cd2f1eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968245.sdf
+++ /dev/null
@@ -1,510 +0,0 @@
-49830600
-  -OEChem-10052115183D
-
- 50 53  0     1  0  0  0  0  0999 V2000
-    2.8508   -3.9272    1.1774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.3255   -1.3255   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7287    2.0281    1.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9915   -0.6790   -3.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2730   -3.8810    1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7459    1.1579   -0.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6524    1.1275   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7062   -0.4112   -2.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4102    1.5580   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1835    2.0396    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4106    2.3272    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3941   -1.1141   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3410    1.5625    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8977    2.2590   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4121    2.8254    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1108    2.7569    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1447    3.0351    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2261   -1.9949    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0460   -1.4748   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3308   -3.1903    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1587   -2.1565    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9473   -3.3446    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4996   -1.6396    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8066   -0.3519   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1664    0.1693   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2702   -0.5331    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3509    1.3655   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5273   -0.0010   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6491    1.8127   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8914    1.5637   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6058    1.5634   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5206   -0.8272   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5405   -0.5279   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3492   -2.1001   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3833    1.2759    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1783    2.1364    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6788    2.0467   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8782   -0.2471   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1103   -1.6812   -3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6100    3.0419    3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1044    2.9285   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6536    3.4208    2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1471   -0.5442   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7720   -3.9260    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2850   -2.3861    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0261    0.3977   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1964   -1.4600    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5160    1.9426   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4206   -0.5074    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8468    2.7399   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 43  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  3  0  0  0
- 23 45  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830600
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-168
-73
-77
-37
-146
-166
-111
-129
-70
-65
-155
-95
-121
-104
-161
-81
-93
-42
-200
-25
-213
-227
-115
-211
-61
-185
-75
-136
-218
-204
-4
-125
-202
-87
-114
-27
-69
-113
-123
-163
-98
-164
-194
-122
-40
-80
-54
-76
-148
-181
-96
-222
-137
-83
-119
-221
-14
-139
-103
-220
-101
-47
-174
-225
-142
-210
-105
-183
-82
-102
-147
-110
-141
-149
-8
-2
-173
-171
-46
-124
-90
-106
-28
-170
-187
-153
-112
-205
-195
-23
-66
-182
-197
-118
-36
-56
-12
-162
-215
-17
-85
-68
-97
-71
-109
-131
-208
-217
-49
-190
-201
-74
-33
-189
-91
-59
-11
-43
-140
-31
-108
-144
-130
-55
-44
-207
-193
-100
-26
-165
-196
-29
-39
-214
-84
-78
-10
-57
-51
-38
-7
-99
-13
-53
-30
-32
-135
-62
-6
-138
-50
-18
-117
-199
-127
-94
-198
-177
-16
-150
-212
-92
-203
-133
-63
-5
-34
-41
-223
-157
-152
-19
-60
-180
-67
-151
-191
-132
-175
-52
-3
-156
-22
-209
-224
-45
-188
-72
-128
-179
-48
-167
-176
-159
-9
-134
-126
-145
-216
-21
-184
-219
-20
-143
-206
-35
-192
-15
-86
-160
-64
-58
-186
-226
-154
-107
-24
-169
-116
-158
-172
-79
-178
-89
-120
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-11 -0.15
-12 0.28
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.36
-20 0.49
-21 0.03
-22 0.16
-23 -0.18
-24 -0.18
-25 0.03
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 0.03
-35 0.15
-36 0.27
-37 0.15
-38 0.36
-39 0.36
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 9 10 11 13 rings
-6 10 11 14 15 16 17 rings
-6 5 18 19 20 21 22 rings
-6 6 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.7591
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.913
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18411420609184876192
-108634 29 18342749541467698884
-11331351 85 17762881191708038459
-11966995 178 18271807905310580849
-1200032 147 16661230129563116806
-12156800 1 15288991024754362974
-12166972 35 17825948126425398483
-12769317 202 18408879612406629143
-12778500 126 14635413967295507789
-13402501 40 18412541050293403565
-13617811 41 18113898269800984341
-13726171 33 17755323475238100612
-13878862 14 17897421940693668455
-14068700 675 17976250240977554850
-14114211 68 17970093104510321511
-14347329 18 17968672621243662181
-14681490 219 18060702780193596001
-14931854 50 18267884816676074924
-15210252 30 18041290949196216428
-15351339 4 18338516318157160504
-17093844 170 18410571820836736736
-17909252 39 17488757670341525668
-18608769 82 18191877936317916099
-20775438 99 17988064686680948527
-21475661 188 18269832184754628516
-22122407 14 18126011469350518081
-22393880 68 18413110584811335863
-23559900 14 17823132312207892395
-24893992 56 18335422387722775779
-3298306 158 18410569630645404937
-376196 1 17628058307400039296
-508706 21 18191589863986718959
-513532 50 17774992501312758104
-5265222 85 18117843424183443812
-5385378 56 18409727344830773153
-57124632 79 18261660511537363547
-57527573 199 18269824488764480608
-59755656 215 18409721898954757101
-7808743 9 17898018072920593188
-9777508 108 18119247505074936139
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-572.88
-11.55
-4.97
-2.08
-22.3
-3.15
--1.03
--5.02
--4.98
--3.37
-3.29
--3.13
--0.46
-1.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1240.989
-
-> <PUBCHEM_SHAPE_VOLUME>
-314
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968380.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968380.sdf
deleted file mode 100644
index d57f669f9ebce00b620dcdf682fa4c53dd2be0ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968380.sdf
+++ /dev/null
@@ -1,501 +0,0 @@
-11577250
-  -OEChem-10052115183D
-
- 77 81  0     1  0  0  0  0  0999 V2000
-   -7.6269   -0.2899    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7523   -2.4786    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9122    3.0797    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1100   -0.8035    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9404    1.3007   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2925    0.7404   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5701    0.0780   -0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1966   -0.6648    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6813    3.0998   -0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5008    2.2520   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1659   -1.8779    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8625   -3.2188    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3803   -1.7312    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8115   -4.0941    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8570   -3.1365    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4477   -1.1030   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.6305    0.4995   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4357   -1.3384   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4381   -0.0019   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5403    1.5530   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4231   -1.4278    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8038   -1.7528   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9288   -1.7740   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5045   -0.6732    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5096   -0.5537   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0657    0.5104    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0016    2.8324   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8637    2.4263    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8938    2.0218   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1498    1.2089   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9243   -1.2469    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6067    1.3882   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7875   -0.3439    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7956    1.8177    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8859    0.9516    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5082    0.0928   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5986   -0.7733   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1646    3.4309    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4843   -1.9402   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7025   -3.1622    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2158   -3.6669   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0326   -1.4132    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5486   -1.0250    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2674   -4.8085    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2598   -4.6725    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8079   -3.3387    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8443   -3.2535    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8730   -1.9787    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1188   -0.4365   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7137   -2.1206   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2006   -2.3620    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5225   -0.9290   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7310   -2.0663   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2052   -2.5966   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7091   -2.5422   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1228   -2.2052   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1070   -0.3141    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3246   -1.3644    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9202   -0.8917   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7088    0.1625   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3016    1.2905    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8858    0.9476    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6205    3.7205   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7845    3.0450   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6261    3.0135    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8993    2.0847    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2896    0.3358    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4118    1.9936   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9746    1.6497   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5721    0.8782   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2688    3.2384   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8072    1.2396    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3773   -0.2696   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5062   -1.7741   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3781    2.8307    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9781    3.4008    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0814    4.4705    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 31  2  0  0  0  0
-  3 34  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 67  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 29  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 26 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 30 68  1  0  0  0  0
- 30 69  1  0  0  0  0
- 30 70  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 37  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 72  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 38 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 38 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11577250
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-100
-87
-132
-62
-81
-72
-91
-29
-137
-50
-76
-93
-97
-171
-95
-110
-117
-44
-57
-122
-84
-12
-143
-9
-56
-79
-154
-161
-140
-4
-144
-21
-99
-121
-155
-92
-77
-64
-148
-37
-115
-10
-173
-74
-43
-131
-7
-126
-27
-20
-63
-60
-160
-39
-28
-42
-125
-38
-127
-85
-162
-106
-108
-69
-41
-80
-135
-34
-16
-149
-67
-147
-118
-133
-168
-102
-114
-89
-120
-61
-104
-145
-17
-65
-169
-153
-130
-98
-35
-33
-150
-88
-167
-31
-5
-103
-47
-55
-124
-163
-49
-22
-24
-151
-157
-54
-83
-48
-172
-109
-94
-146
-166
-51
-14
-156
-23
-86
-36
-152
-2
-71
-26
-13
-15
-113
-111
-46
-40
-112
-141
-70
-75
-68
-165
-159
-123
-30
-78
-142
-3
-52
-105
-32
-25
-11
-138
-158
-53
-96
-6
-139
-18
-66
-136
-107
-128
-101
-8
-82
-134
-119
-58
-19
-59
-45
-116
-90
-170
-129
-164
-73
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.6
-11 0.37
-16 0.43
-17 0.41
-19 0.57
-2 -0.57
-20 0.12
-21 0.3
-25 0.27
-26 0.27
-27 0.16
-28 0.3
-29 0.72
-3 -0.36
-30 0.27
-31 0.54
-32 0.1
-33 0.09
-34 0.08
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.28
-4 -0.84
-5 -0.48
-6 -0.62
-63 0.15
-67 0.37
-7 -0.81
-71 0.4
-72 0.15
-73 0.15
-74 0.15
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 22 hydrophobe
-1 3 acceptor
-1 7 cation
-1 8 donor
-4 6 9 10 29 cation
-5 11 12 13 14 15 rings
-6 32 33 34 35 36 37 rings
-6 4 5 16 17 19 20 rings
-6 6 9 17 20 27 29 rings
-6 7 21 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00B0A7A200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.1052
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.002
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18191852463289416773
-10940486 97 18114188561479617028
-11007060 377 18335990770081813760
-11756154 5 17895486911855766883
-12107698 1 18272080600508416503
-12645989 146 18201432644881324871
-12857493 111 18413388756784772064
-13811026 1 18411414046447590739
-13947920 75 18114176428070574226
-14040222 383 18334575758677895147
-14394314 77 18263645070218236745
-14931854 50 18260540091861552295
-150020 25 18343592828911752446
-15064986 266 18409734002072143209
-15219648 12 14836408008277472124
-15351339 4 18189606160200199635
-15361156 5 18413389838936494029
-15392192 29 18339655494166565321
-15406563 185 18341602729175533162
-21049683 271 18410858755213187972
-21133410 171 17401146551952908411
-21895439 516 18198923426915365758
-23559900 14 18263359351227995873
-24771750 20 18198343052227155380
-249057 3 18040721363417699212
-335352 9 18410290294842326933
-3383291 50 18333732438293336627
-395649 100 18187088386542730170
-4073 2 18335700602296952760
-44802255 64 16370714938448618547
-49967989 163 18261409870537845230
-5265222 85 18260271819418552432
-5776283 40 18408044022028825930
-58902169 19 17313396608773817726
-6371380 46 18408599262553062267
-70634741 139 18408327678875581888
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.55
-25.07
-4.06
-1.48
-36.98
-0.15
-0.43
-2.45
-10.22
--4.11
--1.62
-0.34
-0.63
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1558.821
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968394.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968394.sdf
deleted file mode 100644
index 499bde8d9c82b3f66529d59f500f465a00ee9cd7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968394.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-49830505
-  -OEChem-10052115183D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -3.0010    2.4926    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3199    0.5911    0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6056   -0.9048   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0496    0.3467    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0920   -0.8154   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1403   -0.5511   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6876    0.5561    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7896   -2.0037   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1448    1.3089    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5770   -0.3945    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4054   -1.8195   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1680    0.8183   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3706   -1.4573    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5526    0.9687   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7552   -1.3071    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3462   -0.0940    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1855    2.2650   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5650   -1.4079    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5029   -1.0545   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3170    1.5461    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2045   -2.9818   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2435    1.0093    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2191   -2.6900   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5835    1.6561   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9540   -2.4093    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3729   -2.1320    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4261    0.0095    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3295    2.3094   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5612    3.1103   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1591    2.3916   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 21  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830505
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 0.14
-2 -0.73
-20 0.15
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.14
-4 0.09
-5 0.44
-7 -0.15
-8 -0.15
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 2 donor
-5 2 3 4 5 9 rings
-6 10 12 13 14 15 16 rings
-6 3 4 6 7 8 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.2003
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18341891917849767648
-10616163 171 18341050812845563726
-12107183 9 17832702375009794082
-12173636 292 18342731935969289927
-12236239 1 18334853922667128554
-12251169 10 18408601440027608478
-12390115 104 17987539043103369665
-13167823 11 18409446981607188850
-13583140 156 17459190694653455865
-14144814 61 18410009931549839810
-14415576 193 18411421709122953246
-14739800 52 18128239272886638536
-14897335 6 18410009961793945894
-15042514 8 18268993253615929423
-15196674 1 18409729573116770597
-15239154 128 18410013243054131412
-15342168 16 17314800800485094524
-15442244 35 18337388228249656010
-15536298 74 18411699894202200798
-15669948 3 18201151165061117911
-17492 89 18410293605471548706
-17834072 32 18266459798241474781
-1813 80 17314512518471080894
-18186145 218 17967527969900306686
-19050596 39 18335135414739253970
-19422 9 18408039606691889666
-20510252 161 18201725041843460715
-20715895 44 17977378331423446997
-21267235 1 18410018732117463146
-21501502 16 18410006663306632782
-21524375 3 18341891853462317831
-21652331 79 18409450314491209021
-2255824 54 18113616781727906770
-22854114 111 18259984886002560742
-23366157 5 18120099385651705271
-23402539 116 18271796931009256703
-23402655 69 18410576210551152636
-23463225 33 18409445852020155990
-23559900 14 18059014965383260854
-245318 6 16666004389561937988
-2838139 119 17315610939039806861
-335352 9 18194964041701974862
-3545911 37 18408324414747597934
-4214541 1 18410572859959768328
-474 4 17677616530827549716
-5104073 3 18408040723314542842
-633830 44 18412264999701996270
-69090 78 18411695487133452799
-7097593 13 18044362838787079466
-7364860 26 18341050718820324870
-77779 3 18409449189183260802
-9709674 26 18412831278376787254
-9981440 41 17541940236371649312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-339
-8.98
-2.22
-0.71
-1.56
-0.55
--0.01
-2.7
-0.02
-0.04
--0.04
-0.15
-0
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-756.11
-
-> <PUBCHEM_SHAPE_VOLUME>
-184
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968406.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968406.sdf
deleted file mode 100644
index fe87b0cfd5a9cfcea24b0c8761c5a57037067645..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968406.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-49830381
-  -OEChem-10052115183D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-    6.3521    1.4718    0.3509 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4246   -1.1899    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6882    0.9818   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2801   -0.9851    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7448   -2.8015   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4560   -2.5354   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9529    0.5319    0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7565    3.0934   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0522    3.0522    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9675    0.5138    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9002    1.8675   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5005    0.6077    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6716    1.6960    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8628   -0.6071   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5041    1.9781   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6765   -0.4956    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1885   -0.1997    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2989    0.8627   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2858   -0.3678    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6838   -1.9707   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9651   -2.2651   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6687   -0.0180    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2001   -0.1232    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6148   -0.0564    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3855    0.5902   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8821    0.7061   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2441   -1.4832    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6588   -1.4164    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4735   -2.1298    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3561    0.6916   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2067    4.0074   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9890    3.1332   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7273    3.8439    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8306    3.2411    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0493    2.9427   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0619   -1.4309    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2685   -1.2658    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0402    1.9121   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7994   -2.9534   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4563   -3.5221   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7668   -1.9531   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0028    1.5223   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3517    1.6503   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7477    1.7444    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6684    0.2923    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3735   -2.1045    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6101   -1.9322    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5091   -3.1889    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5434   -0.3309   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2862    1.2600   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6102    1.1403   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 39  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830381
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-16
-7
-14
-27
-20
-4
-22
-13
-30
-18
-9
-15
-21
-12
-5
-19
-23
-3
-29
-28
-8
-2
-26
-24
-10
-11
-25
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 -0.05
-11 -0.14
-12 0.05
-13 -0.14
-15 -0.15
-16 -0.15
-17 0.3
-18 0.12
-19 -0.15
-2 -0.57
-20 0.41
-21 0.47
-22 0.69
-23 0.12
-24 -0.14
-25 -0.15
-26 0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.55
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.14
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 30 hydrophobe
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 21 cation
-5 1 10 13 14 17 rings
-6 11 12 15 16 18 19 rings
-6 23 24 25 27 28 29 rings
-6 4 5 14 17 20 21 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.4707
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.183
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11455884763184692631
-10316853 100 18408608080564461082
-10411042 1 18267586802766763030
-10533779 47 18336842931086894187
-10580692 12 18410293614736079937
-11315181 36 18272374200948060873
-11409948 8 18270950286578474474
-117089 54 17912939283909677374
-11719270 70 18131634486840032399
-11991303 11 13768214934353145081
-12522641 24 17561075926287467944
-13008946 170 18127122202710460400
-13383665 225 17822025215341260476
-13533116 47 18272089426492558976
-13617811 41 16081370739178048870
-13685833 64 18410294705066559130
-13811026 1 18409163290612021773
-13885169 127 18409166589753475505
-14117953 113 18272940397475330214
-14170010 4 18411699898513148352
-14216079 64 18409729530415127894
-14251764 18 17846782905804454049
-14400156 413 18270389602765098449
-14933364 13 18335420188541082641
-15152005 77 17558831681200873014
-15183329 4 18333449829270276755
-15352257 5 18408324393331257907
-15419008 47 17749102279887477357
-15419008 91 18042387158405624125
-15461852 350 16774074090865585117
-15510794 2 18334297587717866635
-16120349 18 18272645766238051953
-19841028 212 18335419016094762850
-20028762 73 18343586218182402918
-20771845 140 16271923784090081646
-21130935 74 18341054124702718379
-21267235 1 18341335514017147774
-21315763 28 18412545427513606481
-21792934 111 18342729711324339584
-22224240 67 12319735860630285037
-23559900 14 18337951298145878209
-23569943 247 18118686504984056786
-249057 25 17917162649509973457
-255183 451 18128546964422767102
-28498 318 18408602548466625173
-3004659 81 18187364341515456577
-3103668 31 17823129035011274781
-335352 9 18410014334281526644
-3633792 109 18411700959580963401
-4073 2 17968944235376595891
-439807 62 18187646865097527722
-46194498 28 17894629288443830332
-465052 167 18272092686857663070
-58083652 198 17203608225029837793
-6441014 3 17332249697979638198
-6691757 9 15913329130996465055
-9831232 110 18334862718396511543
-99344 41 18342457041442249855
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.46
-27.61
-2.91
-0.77
-49.23
-0.03
-0.11
--7.24
-2.65
--5.25
-0.22
-0.71
-0.01
-1.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1301.487
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968459.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968459.sdf
deleted file mode 100644
index d37077a568bd65831dec507111e6efc5c1d85fd2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968459.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-49830321
-  -OEChem-10052120433D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -3.2689   -0.9965    0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3568    2.1809   -0.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6929   -2.0238   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5896    1.7216    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6224   -2.6634   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2471    0.4259    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7244    0.3685    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3589    0.2384   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7807    1.8590    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7156    0.1407    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3064   -0.7348   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3098    1.3680   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9378   -1.3547   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1672    1.5048   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0069   -0.3369   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3012    1.8850    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5232   -0.8510    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8572   -0.5378    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3203    0.7289    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3083   -2.9228   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5852   -0.1338    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6785   -0.0810   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3029    0.8417    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4106    0.9438   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4238    2.4305   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3968    2.3549    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9437   -1.7521    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3039    1.9979   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2658    0.7095   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5092    3.1325   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7134    1.4262   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6914    1.3446    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6618    2.9170    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1360   -1.8326    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5203   -1.2703    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3578    0.9902    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0263   -3.9659   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 16  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 15  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830321
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-37
-6
-40
-9
-13
-32
-36
-42
-49
-2
-30
-46
-23
-29
-39
-3
-25
-20
-44
-12
-8
-38
-11
-50
-31
-16
-48
-18
-21
-41
-43
-47
-22
-33
-5
-34
-10
-28
-4
-52
-19
-26
-7
-14
-17
-27
-35
-53
-24
-15
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.87
-11 0.36
-12 0.11
-13 0.41
-14 -0.3
-15 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 0.03
-20 0.47
-27 0.4
-28 0.15
-29 0.15
-3 -0.62
-30 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-5 -0.62
-7 0.37
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 16 hydrophobe
-1 2 cation
-1 2 donor
-1 4 acceptor
-3 1 5 13 cation
-3 3 5 20 cation
-5 2 8 10 12 14 rings
-6 3 5 11 13 15 20 rings
-6 4 10 12 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F859B100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.6897
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 17823140206726846232
-11578080 2 17986096638319071856
-11646440 116 17846789516054782257
-12107183 9 18336257947339307730
-12403259 118 18189057645800008393
-12403260 363 18266454502704619479
-13464513 79 11025805296875382465
-13740256 8 8934994876612905985
-13785724 45 17905324027156498874
-14251764 30 13623524628259498280
-14466204 15 18412262805348533625
-15238133 3 17968106321289687308
-15442244 35 18263357156974233814
-15475509 35 16298945316923555738
-17810953 82 18410296878404608309
-18222031 100 11674882251321975587
-19784866 9 18411418388949768291
-20157964 124 18339644422342288741
-20621476 66 18412266159337936476
-20715895 44 18412546475142884873
-21033648 29 18201426030241110784
-21298829 104 18199472074379933153
-21403212 168 18261383408874257667
-21421861 104 17895177880442471578
-21452121 103 18337392617864474987
-21774942 28 16844454817295585057
-23402539 116 18201994456415003469
-23559900 14 17916880113997489508
-2767999 5 18130786742279897737
-2838139 119 18411693271658477853
-33382 64 14562800011815593704
-335352 9 18411139113239094806
-445580 126 18270681966379598945
-474 4 18411141290977307227
-5104073 3 18115578396133491016
-5385378 56 18339928087230354019
-59682541 52 16343151212088380109
-59755656 215 18271252603564610390
-6328613 192 18336834199197016460
-7970288 3 8358259224780925249
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-386.69
-13.88
-2.68
-0.78
-18.68
-1.19
-0.02
--10.63
-4.04
-0.92
--0.4
--0.38
--0.09
--0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-837.835
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968515.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968515.sdf
deleted file mode 100644
index ef60cb7dba96f871a12685ebc5cc344d8aae5221..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968515.sdf
+++ /dev/null
@@ -1,203 +0,0 @@
-3071991
-  -OEChem-10052115183D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-   -1.2710   -2.0048    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7480    1.7250    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5184    0.1600   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2600   -1.4735   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1564   -0.4706    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8703    0.3753   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0133   -1.1227   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4234    1.2951   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0045   -2.2361   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7332   -0.7228    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8656    0.8712    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4607    1.6445   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1200   -0.5589    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8484    1.8093   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6771    0.7090    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2000    1.9535    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3441    1.8617   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1347   -2.4093   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3974   -3.1596    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8557    2.5358   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7682   -1.4174    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1199   -0.7812    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2791    2.8018   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7536    0.8397    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3071991
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.36
-10 0.08
-11 0.57
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-3 -0.52
-4 -0.51
-5 -0.37
-6 0.1
-7 0.44
-8 0.43
-9 0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 5 donor
-3 3 4 7 cation
-6 1 3 6 7 9 10 rings
-6 3 4 5 7 8 11 rings
-6 6 10 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-002EDFF700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.4835
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.584
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410009892832090429
-10967382 1 18410575067572984477
-11132069 177 18410569600079740201
-11471102 20 18339638928425138989
-12251169 10 18334847295564168090
-12382932 28 18410577330931007449
-13140716 1 18265337209521802441
-13380535 21 18410865377392290590
-13380535 76 18411134736160965575
-13897977 150 18338233748253971677
-14144814 61 18409167705521683121
-14325111 11 18410855443043491501
-14897335 6 18411695504233895404
-15196674 1 18410293605555015729
-15219456 202 18410014308190060145
-15309172 13 18411990147838818107
-15442244 35 18122624959644009666
-15536298 74 18342739594138591030
-15775835 57 18343304790043520401
-16945 1 18265057001380991783
-18186145 218 18200038339045065621
-193761 8 17474108082339689917
-20510252 161 18343024414895085481
-20528008 55 18410570691201828405
-20871998 184 18198068164869745079
-21501502 16 18411695487069973847
-21524375 3 18412821378344807275
-2334 1 18410293601181011645
-23402539 116 18268983362252901775
-23463225 33 18334856078402964528
-23559900 14 18273496754890769622
-25 1 18267022756520463029
-2748010 2 18337677425155409463
-5104073 3 18409731746491685537
-528886 8 18411414007777041123
-53812653 166 18343017821930414368
-6333449 129 18410853308587027301
-69090 78 18412539920906493103
-7364860 26 18197780994476269030
-9709674 26 18411986874852640622
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-282.01
-5.77
-2.26
-0.61
-0.91
-0.44
-0.01
--2.35
--0.37
-0.16
-0.07
--0.06
-0.01
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-622.251
-
-> <PUBCHEM_SHAPE_VOLUME>
-149.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968590.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968590.sdf
deleted file mode 100644
index 08f39d32c01cec2b39802a4d73393e279fbac687..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968590.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830813
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.4705    2.0915    0.2441 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5830   -0.0425    0.4191 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5973    1.4758    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3529   -2.3784    0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1278    0.0512   -1.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0060   -2.2676    0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4173   -0.3825   -1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7212    0.7799    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3141   -0.2136    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1426    0.5837    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5793    0.3739    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2322    2.0613    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8767    0.4195   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7434   -0.4039    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2387   -1.6130    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2738    0.2270   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7770    0.5588    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8894    0.2058    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1583    0.3700    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5529   -1.7717    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0565    0.2000    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3579   -0.0992   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5309   -0.3107   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1389   -0.3618   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4427    0.3594   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7723    0.0871   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7866    2.9901    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3866    0.4368   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2071    0.6852    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6469    0.3513    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3896   -2.4648    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1644    1.1834    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0043   -3.2778    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8868   -1.7826    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0168   -1.2674   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2650    0.4918   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2277   -0.3232   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0813   -1.3380   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1893   -1.2967   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9577    1.0012   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4545   -0.7005   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9249    0.2767   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4 15  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 24  2  3  0  0  0
- 21 32  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830813
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 -0.15
-14 0.03
-15 0.41
-16 0.23
-17 -0.15
-18 0.04
-19 -0.15
-2 -0.08
-20 0.16
-21 -0.18
-22 0.2
-23 0.18
-24 -0.14
-25 0.62
-26 0.3
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-38 0.15
-39 0.37
-4 -0.62
-5 -0.57
-6 -0.9
-7 -0.73
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-3 4 6 15 cation
-5 1 8 9 11 12 rings
-5 2 5 16 18 22 rings
-6 10 13 16 17 18 19 rings
-6 4 9 11 14 15 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.7089
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.808
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17240484732433507922
-10299344 5 17060624391142105468
-10429389 143 16515688857853019948
-10835480 77 16805321072010528525
-11135926 11 18408610240326278275
-11315181 36 16773799199598998745
-11607047 74 16484131894846732745
-11991303 11 18041008392299410858
-12011746 2 18408604764363807888
-12236239 1 17775564243692105345
-12838862 33 18261945332889865544
-13288520 33 16487254370535676785
-13540713 4 18049442835962664080
-13673619 4 14405180681703454923
-13862211 1 18411978027573133602
-13911987 19 18260829284846592327
-13947920 75 17775564247296229463
-14123256 10 18410576180291228588
-14767858 380 18411420609495326516
-14856354 85 16487257685802186045
-15048467 5 14201396084162076052
-15131766 46 16010742648755422238
-15183329 4 18131635565335694470
-15461852 350 16660369207574325643
-15849732 13 17603590746651405990
-16728433 281 17754432597239512773
-17492 54 18408318878213247163
-18681886 176 17418084438725758025
-200 152 18343015572174484489
-2026 5 17415295936538682822
-21150785 3 17846779620212429910
-21267235 1 17489867168153093757
-21792961 116 17749391430207459344
-2297311 6 15698281110216371403
-23035841 295 17132396111655593116
-23198884 109 17275108327532414914
-23522609 53 17416152592760102912
-23536379 177 16200157565049507952
-23559900 14 18200306765895593249
-23569943 247 17486788385119576734
-23576562 1 17969223515334803277
-283562 15 18339367336226660320
-3004659 81 17917136274415877789
-3009799 131 17821727234451204660
-3103668 31 18046911751385374203
-335352 9 18410298034536749172
-34797466 226 15554161571439163880
-4325135 7 18131072619429028316
-4339292 15 14836111144739095925
-4340502 62 16298386851295383458
-484989 97 18266740380197453387
-5207 217 18259985980960881890
-54039377 194 17775001349916365159
-5486654 2 18408887334757742986
-563151 97 18264209110918933785
-57527295 17 18188195513284477409
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-516.97
-20.68
-1.7
-1.43
-18.52
-0.22
-0.3
-0.5
-11.95
-1.05
--0.42
--2.37
-0.11
--0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1119.581
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968606.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968606.sdf
deleted file mode 100644
index a2ce7150baf9fba5f702617548a4bdab74477d8e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968606.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-49830425
-  -OEChem-10052115183D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -8.6707   -1.3093    0.0590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    8.2084    0.5540   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1778    1.2289   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2899   -0.9393   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8552    0.0635   -1.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1914    0.2696   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5803   -0.6421   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8408   -0.2745   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2960   -0.0390   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9961    0.0689    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0871   -0.7175   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9605    0.8075   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3441   -1.5779   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5837    0.5860   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9673   -1.7994   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3153    0.2723    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2703   -0.0062    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9933    0.3763   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3385    0.0127   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8705   -0.0619   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0022   -0.8770    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0103    1.3261   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2738   -0.3041    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2818    1.8987    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4137    1.0837    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3380    1.8269   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0211   -2.4282   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0304    1.4750   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5943   -2.8204   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9318    0.3767    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5752   -1.9154   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7753   -0.9758    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9511    0.1122    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5186    0.7859    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5901    0.3376   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5601   -1.6588   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8921   -1.9593    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1858    2.0242   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3921    2.9793    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3981    1.5441    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830425
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-27
-16
-7
-32
-11
-29
-8
-20
-21
-30
-18
-14
-5
-31
-22
-10
-15
-6
-17
-9
-13
-19
-25
-4
-28
-3
-26
-23
-2
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 -0.12
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.14
-17 0.14
-18 0.62
-19 0.69
-2 -0.57
-20 0.12
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.37
-35 0.37
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-5 -0.51
-6 -0.37
-7 -0.55
-8 0.09
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-6 20 21 22 23 24 25 rings
-6 5 6 9 10 16 18 rings
-6 8 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-44
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1512
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.721
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334293175593944003
-10050765 1 18050569543064829988
-10162869 55 16515684493522726711
-10299344 5 17676487250512075353
-10319688 140 16629414540600691622
-11315181 36 17603588543807780505
-11646440 116 17917996091833884265
-11719270 70 18409445860552575146
-11724838 91 17967252004981378734
-12236239 1 17822007610580523058
-12516196 113 18131350804635038841
-12730499 353 17632578232214120814
-13073987 5 18340487756250630795
-13533116 47 17845653647265451558
-14118638 360 18342174424315045987
-14123256 10 18342178869036290319
-14170010 4 16200430282804147664
-14251757 52 18334577984272975788
-14251764 18 17822009813534774915
-14251764 46 18334577949100366990
-14294032 229 18335695031697691093
-14461889 52 18410013247687209523
-14933364 13 17275105024702499353
-15183329 4 18113337509816048809
-15328684 2 17896307039882112161
-15419008 47 17704067382925115521
-1577012 14 18260828155871443801
-15840311 113 17894353315710466484
-15849732 13 17561082518566602613
-16120349 18 16008750251179530182
-18335252 114 15697991942758340888
-18335252 98 18343869913904859175
-18681886 176 18343578573234944617
-20157964 124 15769773568326080296
-20281389 69 17748825215541121901
-21033648 29 17631152243306115386
-21130935 74 18338515232069193291
-21150785 3 16702021971956002039
-21267235 1 18340773724010831925
-221357 26 16415760813009246920
-22224240 67 17967813859797338722
-22956985 138 17828192204590038618
-249057 3 15626219144007432300
-3004659 81 18335140907728612509
-335352 9 18409731797915111604
-34797466 226 16702021989157080464
-3545911 37 18131069333647210303
-397830 11 17345461781637340659
-4073 2 18114189622891109107
-4325135 7 18334295375092070231
-4340502 62 15719393932656560514
-5758199 1 18334576836783114635
-59682541 35 18336264630307991473
-59755656 215 18131351886528824118
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.7
-25.97
-1.41
-1.08
-16.27
-0.05
-0.46
--3.06
-0.1
-2.11
--0.04
--2.35
--0.05
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1041.582
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968705.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968705.sdf
deleted file mode 100644
index 42c056ac44d2a776b814ab2aa4184f63fceb000a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968705.sdf
+++ /dev/null
@@ -1,491 +0,0 @@
-25012088
-  -OEChem-10052115183D
-
- 73 78  0     0  0  0  0  0  0999 V2000
-   -4.9868   -0.6121   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0459    0.2499   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5646   -0.3719   -0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2438   -1.4690    0.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4936    2.5515   -0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7591    0.6539    0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0787   -4.8533    0.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4544    2.5164    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8134   -4.3494   -0.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6473   -1.3541   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6599    0.3607    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8070   -0.5554    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1581    0.5736    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2607   -0.9912   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2456    0.0307   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8714    0.1649   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6944   -0.3970   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5535    0.4049   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9090    1.5208   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5790    1.7754   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3460   -0.0944    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7703    2.3116   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6164    1.9487    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8308   -2.3719    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7744    2.7861    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8552   -2.1954   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9222   -3.1092   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9307   -4.1549    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8644   -3.4309    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0531    2.2450    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1748    3.0563    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9196   -4.3489    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6176    4.1385    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0180    4.4088    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7393    4.9499    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1066   -3.2886   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3251    1.0267   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8109    1.1914   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7822   -0.3943   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2982   -0.5236   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8876   -1.7548   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4045   -2.1910    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2815   -0.2280    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1292    1.3173    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4488   -1.1786    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4277   -0.1360   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4603    1.5415    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4584    0.5532    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9023   -1.4980    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3238   -1.7758   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1843    0.8414   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5554    0.4436   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6902   -1.4605   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7943    2.0006   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8234    3.3690   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0379   -1.8049    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8369   -1.3841   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0631   -3.5572    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1284    1.1971   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9476   -5.1719    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6351    4.5885    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8832    5.0529    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6175    6.0025    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4835   -2.6878   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4188   -5.6821    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2189    3.1749    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7323    1.3334    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7130    1.7186   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3652   -0.7062   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3855   -1.0885    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7226    0.1301   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5841   -1.5540   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7427   -0.2557    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 38  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 21  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 65  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 36  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 54  1  0  0  0  0
- 20 22  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 33  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 36  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 67  1  0  0  0  0
- 37 68  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 69  1  0  0  0  0
- 39 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 40 72  1  0  0  0  0
- 40 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25012088
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-87
-62
-152
-96
-17
-46
-117
-105
-30
-40
-122
-44
-94
-72
-57
-78
-153
-49
-124
-147
-120
-54
-22
-97
-34
-127
-71
-106
-50
-134
-31
-108
-55
-128
-137
-100
-83
-77
-68
-123
-20
-6
-69
-24
-113
-64
-89
-41
-86
-139
-149
-26
-32
-110
-102
-132
-99
-145
-29
-135
-115
-5
-48
-65
-92
-138
-23
-111
-125
-93
-43
-116
-154
-151
-143
-75
-140
-131
-119
-47
-63
-53
-39
-129
-58
-76
-142
-88
-95
-112
-59
-45
-136
-12
-37
-70
-28
-7
-91
-61
-35
-85
-130
-9
-3
-118
-133
-60
-73
-51
-13
-42
-18
-98
-144
-36
-14
-114
-11
-33
-25
-107
-38
-148
-90
-66
-67
-15
-80
-4
-84
-101
-56
-1
-19
-150
-21
-141
-10
-27
-82
-79
-52
-146
-103
-16
-81
-104
-109
-121
-74
-126
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.36
-10 0.27
-11 0.27
-14 0.27
-15 0.28
-16 0.08
-17 -0.15
-19 -0.15
-2 -0.57
-20 0.31
-21 0.41
-22 -0.15
-23 0.62
-24 0.1
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 0.12
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.14
-37 0.06
-38 0.57
-4 -0.6
-5 -0.62
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.27
-66 0.37
-7 0.3
-8 -0.55
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 40 hydrophobe
-1 7 donor
-1 8 donor
-1 9 acceptor
-3 4 6 21 cation
-3 5 6 23 cation
-5 3 10 11 12 13 rings
-5 7 9 27 28 36 rings
-6 16 17 18 19 20 22 rings
-6 24 26 27 28 29 32 rings
-6 25 30 31 33 34 35 rings
-6 5 6 18 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-017DA77800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.3501
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.462
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338230454732117093
-10190108 129 18334573573130534093
-10411042 1 18195808462279532606
-10580692 12 18412544289816940253
-10653451 467 18260833734395573538
-11135926 11 18337376254344909567
-11411753 3 17968647243574828853
-11578080 2 17315895694638276133
-12202916 173 18272367573855773350
-12522641 24 18131066073962510777
-13165054 160 18342449392131707464
-13540713 4 17969765429551713269
-14725015 67 18411976971533859664
-14784336 7 17610050171175265722
-15264996 151 18189327975600349546
-15328684 2 17346609539460811475
-15328829 1 17632865235119332785
-15351339 4 18263359197510876674
-15538507 32 18410012113473211375
-15890870 6 18334860520449194870
-15927050 60 18268422628598018487
-16067689 302 18341333301766762054
-16664035 1 18413105087538650552
-19315958 150 18335703884748855147
-20156587 191 18261947450446237413
-20505436 4 17916020360292421565
-21344244 246 18410009893459759974
-21781055 127 16271659906195969899
-21792965 39 18341619269548412631
-22311459 1 18410289241747281044
-22899556 105 18125172537499220822
-3178227 256 18410289250426964505
-3298306 158 18410007750423748444
-44344687 77 18341615880238279247
-4516262 110 18267009735129746381
-5265222 85 18262523727598905596
-5385378 56 18339074990998706097
-6700243 42 17268360414562962950
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-776.58
-27.32
-6.63
-1.07
-67.82
-2.05
-0.09
-3.92
-0.19
--14.75
-1.88
-0.62
-0.36
-1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1703.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-420.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968791.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968791.sdf
deleted file mode 100644
index 1a4912a5466bcdfa1c5b366691c4bd7b2bd15c82..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968791.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-49830757
-  -OEChem-10052115183D
-
- 68 73  0     0  0  0  0  0  0999 V2000
-   -4.6175   -0.0262    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9754    1.5003    0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6385   -2.3295    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8071    2.2217   -1.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0556    3.0745   -2.9531 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2340    3.1725   -2.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4714   -0.6610    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2478    1.0734    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1297   -0.2487    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1298    0.3063    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5729   -2.1264    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5231   -3.6107   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9624   -2.3528    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7569    1.4417    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8185    2.0231   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8937   -3.7751   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8402   -2.9513   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1948    1.9344    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4701    2.3056   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6218    0.9161    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5873    2.0142    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1060    2.8507   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3299    2.7505   -2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4364    0.9417    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0903    3.1649    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7884    1.0196    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4423    3.2430    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2914    2.1704    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0374   -1.1718   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1090   -2.1944   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3910   -3.1508    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8230   -2.1888   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3872   -4.1016    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8191   -3.1395   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1013   -4.0957   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3317   -0.3211    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7681    1.8746    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1708   -0.1766    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3176   -0.9244    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6026   -0.1804   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9820    0.8631   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6221   -2.4321    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6990   -2.7566    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7270   -3.6039   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3382   -4.4361    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3099   -1.3547    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9880   -2.9979    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8947   -3.3836   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1938   -4.8269   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6412   -3.5663   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3045   -2.1626   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2949    1.2970    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4304    1.2496    3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5351   -0.1734    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0667    2.9418   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9911    0.0713    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4422    4.0101    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4573    3.5661   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9681    3.0184   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8341    4.1390    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3436    2.2371    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5926   -0.9085   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2667   -1.6163    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8434   -3.1644    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6146   -1.4476   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6073   -4.8459    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3757   -3.1349   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8772   -4.8357   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 58  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
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- 16 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 57  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 64  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 65  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 66  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 67  1  0  0  0  0
- 35 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830757
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-25
-32
-80
-94
-90
-140
-113
-127
-31
-103
-49
-126
-143
-89
-119
-136
-29
-139
-78
-83
-47
-123
-54
-20
-18
-133
-34
-142
-92
-121
-51
-109
-43
-86
-108
-70
-141
-8
-61
-114
-132
-111
-93
-77
-115
-98
-62
-38
-84
-81
-26
-53
-76
-134
-87
-37
-73
-74
-82
-67
-24
-112
-85
-44
-36
-79
-91
-95
-48
-16
-124
-125
-120
-131
-65
-35
-107
-128
-137
-117
-101
-41
-22
-100
-104
-88
-33
-75
-21
-135
-71
-27
-144
-63
-28
-60
-68
-105
-118
-59
-23
-64
-45
-96
-9
-66
-57
-52
-11
-42
-15
-122
-56
-116
-55
-12
-39
-130
-69
-4
-2
-138
-72
-110
-19
-30
-40
-10
-50
-99
-17
-3
-97
-6
-46
-129
-5
-13
-58
-106
-7
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-11 0.27
-12 0.27
-13 0.27
-14 -0.33
-15 0.11
-18 -0.05
-2 0.22
-20 0.18
-21 0.05
-22 0.41
-23 0.47
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 -0.15
-29 0.42
-3 -0.81
-30 -0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.57
-5 -0.62
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.4
-6 -0.9
-60 0.15
-61 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 cation
-1 6 cation
-1 6 donor
-3 2 4 15 cation
-3 4 5 23 cation
-4 7 8 9 10 rings
-5 2 14 15 18 19 rings
-5 3 12 13 16 17 rings
-6 21 24 25 26 27 28 rings
-6 30 31 32 33 34 35 rings
-6 4 5 15 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.0053
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.178
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18337393747256075760
-10622 236 18335983142588874795
-10677394 325 17823154457402046086
-11069576 57 18120090847488199469
-11387372 6 18057885727679992423
-11399510 152 17560221609541232138
-11497681 19 18411136948844466084
-117089 54 18342741827269403827
-11763715 3 18269290087079381465
-12633046 712 18129931287742335632
-13009979 54 18409174302913684297
-131258 38 17767110270041827487
-131258 43 18338805614765598116
-13383661 66 18410001135399392874
-13383668 262 17988097685536552452
-13782708 43 18272930484563904826
-13911987 19 15720255889105586256
-14143925 63 18343023302473163158
-14415361 349 18264765472223867191
-14856354 85 17915182304540605600
-15705408 1 17603596235445972980
-15803439 3 16668273789865973132
-15911013 46 18269832025762003163
-16989378 47 18260842522046861094
-17492 89 18342737442149258969
-19303781 99 18260839193357666107
-19304152 47 12031786963924870227
-19319366 153 17690563408951310493
-20587220 46 17980483678435130531
-20775438 99 17968666037855635786
-208703 8 18341323466017509555
-21796203 349 15841544198424551034
-2838139 119 10954044580010039602
-4017518 198 17760929541994820349
-44880168 125 18120933893549330338
-46194498 28 17170094083869861175
-474113 269 17988628741131872751
-57527358 35 18273214192618252592
-6058803 2 18266484112062491153
-6691757 9 17986960640068939209
-7970288 3 18126560352848298515
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-689.51
-19.32
-6.56
-2.38
-3.17
-4.13
-1.09
-37.39
-2.16
--3.58
-2.4
-0.57
--2.28
--2.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1518.463
-
-> <PUBCHEM_SHAPE_VOLUME>
-371.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968850.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968850.sdf
deleted file mode 100644
index d4dc0325e574bb18e7a21e2a9f8028027f14e683..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968850.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-49830947
-  -OEChem-10052115183D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-   -5.2226   -0.0033    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9071   -2.8017   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4346    1.3152   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0087   -1.6533   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8118    1.8145   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1470    1.5401   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7009    0.7355   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9644   -0.6288    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2444   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8638    0.8340   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3642   -1.6897   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8039    1.6244    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3056   -1.0746    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6238   -0.7712    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1236    1.1760    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3759   -0.1836    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5330    0.2629    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4495    2.3318   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4138   -2.5878   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6316    2.7003    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5306   -2.1404    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0010   -1.7910    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9430    1.8879    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3962   -0.5540    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 17  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830947
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-10 0.41
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.49
-18 0.4
-19 0.37
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.6
-4 -0.55
-5 -0.31
-6 -0.31
-7 0.1
-8 0.12
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-3 3 5 10 cation
-6 5 6 9 10 14 17 rings
-6 7 8 12 13 15 16 rings
-7 3 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.0842
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.609
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16465301186463413155
-10608611 8 18340767152030679440
-10616163 171 18267589185682562102
-10967382 1 18410856551308324326
-11132069 177 18413102883660296888
-11471102 20 18411134736313777540
-11578080 2 16771252876033553546
-12236239 1 17847062173542416835
-12251169 10 18408600383797826608
-12592029 89 18335139752297754643
-13140716 1 18265890448759759410
-13221675 6 18410292518970565842
-13380535 76 18412545413953594774
-13583140 156 16805590495488530089
-13862211 1 18410849975919473271
-14115302 16 18334866060065404748
-15196674 1 18410575076078445063
-15309172 13 18410864243600058979
-15442244 35 18337950096066608002
-15536298 74 18342739594164977774
-15775835 57 18412829096427126120
-16945 1 18338516468713078372
-17802600 8 18410289198797387144
-18186145 218 18341898433273061612
-200 152 18131064935811734765
-20510252 161 18272371936350770153
-20645477 70 18340486677369963742
-21267235 1 18410864239226210478
-21501502 16 18266455584994088806
-21524375 3 18411981351471833367
-2334 1 18410573951002845760
-23402539 116 18342730849506133367
-23402655 69 18343298150034773453
-23463225 33 18335420140942858540
-23558518 356 17612305655800864608
-23559900 14 18271805787448520832
-2748010 2 18337394824865612212
-2871803 45 18335697213588633933
-335352 9 18410856542871572358
-34934 24 18338792429231342882
-366044 4 18409448098451471779
-43471831 8 18263361399959187491
-474 4 17241334723678731268
-474229 33 18410575102412991591
-5104073 3 18410293571126862449
-537710 114 18411985771014227992
-54173680 148 18192996151795270483
-6333272 397 18409167705505800354
-69090 78 18413105078183006159
-7364860 26 18196936561040760886
-9709674 26 18341618148171324550
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-325.93
-8.47
-2.1
-0.59
-2.32
-0.66
-0
--1.77
-0
--0.04
-0
--0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-712.228
-
-> <PUBCHEM_SHAPE_VOLUME>
-175.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968868.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968868.sdf
deleted file mode 100644
index 442676b683ce759192dc9acf0de4cbfe6b121453..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968868.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-49830682
-  -OEChem-10052120433D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -6.2649   -2.3261    0.0018 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8535   -0.5350    1.0851 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8533   -0.5363   -1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1864    1.3730   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3439   -0.0725   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8506    2.6260   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4768   -0.9474   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6413    0.0371   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3673    2.0412    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0698    0.3463   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1054    1.3040   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7459    0.8061   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7212   -0.5177    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3722   -1.0261    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4204    0.8465   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6962   -1.4554    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4802    2.1679   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1436   -0.9666    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5590    3.0284   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7229    0.2371   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8852   -1.0835   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4028   -2.3687   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7857   -2.5131   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9812   -0.1427    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5972   -1.3838    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7454    1.0613    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6127   -1.8009    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2352    1.5694   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9054   -2.5213    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4909    2.6338   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1392   -1.0644   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4142    4.1040   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9534   -1.8193   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7652   -3.2467   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2304   -3.5037   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6774   -1.4874    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 26  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 30  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830682
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-9
-11
-17
-18
-20
-19
-16
-4
-21
-6
-23
-12
-22
-7
-15
-26
-3
-10
-8
-14
-2
-24
-13
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-11 0.31
-12 0.12
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 1.16
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 -0.15
-23 -0.15
-24 0.38
-25 -0.15
-26 0.48
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-6 10 11 13 14 15 16 rings
-6 6 10 11 12 17 19 rings
-6 8 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.3856
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18131072636345335098
-10391435 84 18261106430596658163
-10411042 1 18410575128673262849
-10595046 47 18409168771417228080
-10835480 77 18336820910309785332
-10939801 23 18341612672425417886
-10968037 39 18408603682248365919
-11315181 36 18343023307315606465
-11524674 6 16415757531332791511
-12107183 9 17400076371351589538
-12166972 35 17749113304793784013
-12236239 1 18114182999607679500
-12516196 113 18413108368090908272
-12760667 363 18411982451727019307
-13073987 5 18411418367770350128
-13288520 33 18410573977410823157
-13533116 47 18410013260540014228
-13685833 64 18409169913324874771
-13862211 1 18413107273681603263
-14251732 16 18411418414904155528
-14251764 18 18060420226836565803
-14347332 77 18335980870086919052
-14461889 52 18409163342784489810
-14840074 17 17989480827439486063
-15196674 1 18338798914779691808
-15716309 27 18273495663056693799
-15728490 51 18340767152146763230
-15927050 60 17623848333518145812
-16087824 20 18265051342049874277
-17492 89 18124314909649521166
-17844677 252 18339930303813163184
-18006028 8 18342736325942895829
-18335252 98 18410858776449575946
-21049683 271 18341333404767251872
-21130935 74 18343585105680203018
-21236236 1 18341050714435335977
-21267235 1 18408609162811219531
-21315763 28 18410011001798647170
-21792934 111 18413385437339048073
-22149856 69 18130515141321860936
-2297311 6 18341898458889780581
-23522609 53 18125472819104011632
-23559900 14 18410566323257447049
-239999 70 18200315404272460350
-3004659 81 18040713679625864503
-335352 9 18410569597013634541
-3383291 50 18114468941767993891
-34797466 226 17846505842292146924
-350125 39 18342457045246372896
-4073 2 18114186380122046970
-4214541 1 18266740190991512580
-4325135 7 18410013256571815460
-497634 4 18337392626138308084
-5104073 3 18200025136974773640
-59682541 35 18271516581688478818
-6138700 20 18409166602601597051
-999808 66 18041292032229289555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.47
-20.6
-2.79
-0.65
-9.77
-0.81
-0
--7.64
-0.02
-0.67
-0
--0.41
--0.05
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1062.721
-
-> <PUBCHEM_SHAPE_VOLUME>
-258
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968926.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968926.sdf
deleted file mode 100644
index a716e2c90e23212e87de3612520327ec2074dd83..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968926.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-884767
-  -OEChem-10052115183D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-    1.5706    1.6648   -0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1650    2.1024    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8368    0.3672   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9412    2.6522    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5221   -1.7471    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4565   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9848   -0.1060   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0944    0.7442   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2591   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1921    1.5595   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1446   -0.4619    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1448   -0.4619   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1185   -1.4869   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5325    0.4588    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5210   -0.6883    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5211   -0.6883   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2092   -0.8015    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2701   -2.2574   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6209   -0.3988    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5344   -0.5836   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5342   -0.5833    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6208   -0.3746    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6212   -0.3745   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9689    2.7188    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1469   -1.9705   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7164    1.5271    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0569   -0.7760    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0573   -0.7762   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2809   -0.9775    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2135   -3.3410   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6342   -0.0108    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 10  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 18  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-884767
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-21
-48
-22
-6
-35
-23
-36
-45
-10
-19
-47
-5
-46
-43
-38
-30
-41
-4
-54
-33
-52
-42
-29
-20
-18
-40
-15
-3
-51
-44
-53
-14
-2
-9
-28
-34
-32
-39
-27
-11
-25
-8
-26
-24
-31
-50
-49
-37
-13
-12
-16
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.28
-10 0.57
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 0.3
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-4 -0.71
-5 -0.62
-6 -0.14
-7 0.37
-8 0.13
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 donor
-1 5 acceptor
-3 2 3 8 cation
-3 3 4 10 cation
-5 2 3 4 8 10 rings
-6 5 9 13 14 18 19 rings
-6 6 11 12 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-000D801F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.6655
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.309
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100836 57 10015582822189199744
-10354089 29 14045738227819093354
-10803635 8 17894621540069236983
-11046707 91 18409448076691863569
-11056379 131 18266183837833824380
-11128504 68 16950566601205656492
-11524674 6 16917347030584204975
-11552529 35 14332253421354989380
-12236239 1 17749390339101104150
-12516196 113 18202001044726108312
-12555020 224 18337943593797559935
-12760667 363 18341891901033745973
-12788726 201 18261388884846985601
-13288520 33 18410857659605169533
-13402501 40 18202286896348782086
-13685833 64 18409451427304346859
-13740256 8 18410856589873482649
-13862211 1 18410290337370058383
-14123256 34 18339933691709137323
-1420 363 18131351903903865494
-14251751 18 18410570699686248504
-14251752 14 17530956952432714869
-14341114 176 16343704335578302504
-14386348 63 18060422395779265238
-14576447 43 18113900451363866018
-15183329 4 14129332966869941536
-15352361 1 18411419522483400519
-15537594 2 18259989245152066027
-15880784 105 16773790437348892863
-17138139 8 17677325147060938898
-17492 89 17979071923264994927
-17857418 61 18333448742290135594
-1813 80 17749379425362962685
-18222031 100 18260550013662923244
-19141452 34 17704068529712453327
-193927 3 18340777012832245467
-200 152 16877662336143956020
-20028762 73 18201154455149037422
-20374829 77 18408884044686037641
-20403669 9 18412546526207641183
-21033648 29 16773218596928915080
-21054139 6 18113056018023634978
-21267235 1 18408891767554395539
-21623969 137 16988847151305615678
-22061861 79 14418130686948242978
-2297311 6 18272097067328854268
-23016692 55 18410016537262197740
-23198884 109 15140959539616721693
-23402539 116 18334290955064274734
-23522609 53 18118435936122710333
-23557571 272 18130233644585859948
-23559900 14 18338791333915085873
-239999 70 18272371988691775814
-25147074 1 18263382367852798693
-2767999 5 9943808863354380579
-2838139 119 8070031030070945410
-3004659 81 18187366553692613348
-312425 54 17703238312259894923
-314173 85 18273217490925619097
-335352 9 18409728461817662573
-351380 3 18333167275719055066
-4325135 7 18408605894710638948
-465052 167 18342183309679189718
-5104073 3 18271251641998403633
-559249 180 18408882928537924555
-5718773 13 18128249190008511055
-59682541 35 18271515508015415096
-59682541 52 13768190680588129082
-8863177 126 17825400827976337251
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.94
-15.72
-2.1
-0.92
-5.41
-0.69
-0
--9.24
-0
--2.39
-0
-1.55
--0.18
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-803.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1968930.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1968930.sdf
deleted file mode 100644
index e9470f90fe7852fda7e35e8171b59663656e9be1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1968930.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-49830303
-  -OEChem-10052115183D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    0.5673   -4.9858   -0.6419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5251   -0.5609    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1487    1.7291   -1.9824 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2029   -0.6387    0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3030   -0.3937    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5199   -2.6190   -0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5720    1.9265    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9790    1.4277    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5391    0.8585    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7692    1.1612   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7570    0.7886    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8859    2.9446    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3651   -1.3056    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1548   -0.7019    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9064   -1.3940    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4897    0.6464   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8354    0.8059    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2899   -1.3172    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8836   -2.7488   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8072    1.7659   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3701   -3.3135   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5227    2.9530   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8646    2.9718   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0372    1.0500    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9633    1.3837   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7795    1.5798   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8998    0.0852   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2239    0.9208    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7464    1.2475    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9119   -0.2851    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4273    3.1417    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8789    3.4079    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2769    3.4571    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3955   -1.0714    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1281    2.7451   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7259    1.5156   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4833   -2.3228    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2495   -0.5692    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7777   -3.3482   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7584    1.7241   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0395    3.8444   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4378    3.8890   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 40  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830303
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-130
-137
-46
-37
-45
-98
-128
-104
-108
-118
-112
-82
-22
-24
-42
-117
-48
-116
-53
-66
-77
-90
-27
-136
-35
-76
-69
-120
-109
-111
-135
-94
-19
-55
-127
-47
-67
-105
-89
-58
-107
-134
-84
-12
-95
-32
-20
-60
-59
-78
-131
-103
-74
-113
-85
-23
-119
-68
-92
-65
-17
-72
-115
-83
-49
-124
-126
-125
-102
-79
-138
-6
-132
-39
-100
-73
-70
-114
-121
-40
-10
-62
-36
-97
-7
-110
-99
-8
-29
-34
-123
-26
-80
-13
-30
-57
-5
-25
-81
-9
-86
-106
-33
-64
-88
-3
-44
-38
-52
-11
-133
-56
-96
-54
-51
-4
-63
-50
-129
-43
-75
-31
-61
-14
-18
-2
-15
-91
-87
-21
-16
-41
-101
-122
-93
-71
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.27
-13 0.72
-14 -0.05
-15 0.36
-17 0.11
-18 -0.3
-19 -0.15
-2 -0.87
-20 -0.15
-21 0.49
-22 -0.15
-23 0.16
-3 -0.99
-34 0.4
-35 0.36
-36 0.36
-37 0.15
-38 0.27
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 0.03
-6 -0.62
-7 -0.57
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 8 11 12 hydrophobe
-4 2 4 6 13 cation
-5 5 14 16 17 18 rings
-6 4 6 13 15 19 21 rings
-6 7 16 17 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.9825
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.008
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18200883962650674145
-10411042 1 17186436288292470178
-10608611 8 18120655730451106251
-10670039 82 18261684752554549748
-10871710 139 18268985569829188239
-10906281 52 18187942694181554131
-1100329 8 16828405035295152960
-11552529 35 16735243857855647306
-11833330 49 17619620719403604338
-12107183 9 18337652171781671570
-12173636 292 18339356482654171766
-12363563 72 8574433157544270608
-12403259 226 17469605110036131183
-12596602 18 16515686701109679904
-12788726 201 17755866673069177986
-12925494 130 18123748660919033073
-12978246 48 18334576892702630964
-13140716 1 18191579757543238107
-13590594 115 17044306263774291161
-138480 1 17764023562876634282
-14251757 5 18194981848874124620
-14466204 15 18121772829964990426
-14468879 13 18260836968775200521
-14508225 48 17334763670558576494
-14950920 106 17168412865955713528
-15403338 16 16806144619257901857
-18785283 64 18192150386866938698
-20101258 96 17399241240414584130
-21033648 29 18271516585424874496
-21860390 5 17695056704540356646
-23227448 37 18126283288222407620
-23366157 5 18043814177936657011
-23559900 14 18052249601290933203
-3298306 158 18342738490237173996
-350125 39 18337114462712900342
-5104073 3 18190748540296808073
-621550 34 18338811039493981003
-6287921 2 18191034408460871541
-7064713 232 18334293162846939244
-7399639 24 18410581682440338291
-7808743 9 18122343742893403136
-9709674 26 18050005498586234327
-9862522 239 18337092536598743208
-9925002 15 17689721187180983167
-9981440 41 18410284809610005659
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.31
-9.71
-5.11
-1.07
-4.55
-5.19
-0.13
--10.12
--1.11
--0.36
-1.32
-1.21
--0.44
-0.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-953.144
-
-> <PUBCHEM_SHAPE_VOLUME>
-249
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969042.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969042.sdf
deleted file mode 100644
index 647de64225c65022d6f526ca263299aea6e3382b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969042.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-135566832
-  -OEChem-10052115183D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -2.1305    5.1231    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6675   -1.7946   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6322   -0.8391    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2677   -2.3299   -0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1214    0.1230    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0374   -2.0097   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2836   -0.1470   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1007   -1.2502   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0213   -0.6749   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7576    1.2077    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5369   -1.3896   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5651    1.6315    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4118    2.0997   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2835   -0.8197   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1788   -2.0950    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5433   -0.1252    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0268    2.9470    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8736    3.4152   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6715   -0.9549   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5669   -2.2302    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6812    3.8389    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3133   -1.6602   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4382    0.9440    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0227   -1.4345   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8121    0.7042    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3968   -1.6744   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2915   -0.6051    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5172   -3.3107   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9625    1.1290    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8392    0.9564    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2119    1.7871   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8018   -0.2718   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6142   -2.5433    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6534    3.2654    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6019    4.1051   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2415   -0.5076   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0613   -2.7804    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0788    1.9693    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3789   -2.3035   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5043    1.5412    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7583   -2.6988   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6742    5.2423    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0210   -1.3396   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7845   -1.7992   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 42  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 44  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 31  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135566832
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-9
-10
-2
-4
-3
-6
-5
-11
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.53
-10 0.05
-11 0.05
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 0.08
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 0.27
-29 0.4
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.45
-43 0.45
-44 0.45
-5 -0.58
-6 -0.71
-7 -0.05
-8 -0.2
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 donor
-3 5 6 9 cation
-5 4 6 7 8 9 rings
-6 10 12 13 17 18 21 rings
-6 11 14 15 19 20 22 rings
-6 16 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081495F000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.1125
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.75
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18195246607822450574
-10411042 1 18338518655062578083
-10670039 82 18336563655249158628
-10930396 42 18123439900119410872
-11045515 52 18260544571575381989
-11101153 10 18336553815273919780
-11578080 2 15552513304656171425
-11646440 116 18335990860655954315
-12166972 35 17749390416146785062
-12516196 113 18337951302578144563
-12760667 363 18342175583006805962
-12788726 201 18334848398869844010
-13004483 165 18411694426165429548
-13073987 5 18338510851771945050
-13911987 19 18190192354194769311
-14028597 1 17822007558877555091
-140371 6 18262250992015192710
-14118638 360 18408040698705475962
-14347332 77 18340200804884961422
-14508225 48 18410566310251251965
-14840074 17 17988645250083864086
-14955137 171 18194404613737923499
-15131766 46 15623943253526902272
-15198563 99 18409727327171519069
-15775530 1 17698744518137852359
-15849732 13 17845936338102814895
-16087824 20 18339080368941754481
-16090146 7 17095540478305125554
-17980427 23 17774741843454299497
-1813 80 18200610192818873087
-18336668 15 18187088364957059285
-19301676 85 16758612443711318854
-19427546 62 17546166307823076881
-20238998 120 18413387661821020161
-21049683 271 18115590503793919765
-21236236 1 18341895156044066824
-21267235 1 18408608088515955742
-21641784 216 18336562567815733388
-21792934 111 18340477954222690513
-21792961 116 18187356619776636223
-221357 26 18342457050311271978
-23175994 123 18335984276692537863
-23402539 116 18343016726671802807
-23558518 356 18117289059658293250
-23559900 14 18264202702500342658
-23845131 108 17760370985671792321
-266924 87 18339074874538898887
-283562 15 18336544928311058763
-3004659 81 17822286933615386894
-3178227 256 18263657324118862523
-350125 39 18413389817846551856
-3886686 26 17470415480007602474
-3918712 181 17831585645877682220
-469060 322 18334021570484124329
-5104073 3 18339916010404745474
-5171179 24 17773857848679947825
-5969126 39 18341888589118101805
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.1
-14.1
-4.4
-0.94
-18.33
-6.89
-0
--10.47
--0.13
--5.27
-0.35
--0.88
-0.2
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1167.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969049.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969049.sdf
deleted file mode 100644
index 0d4a2bdf739cbef481dc7a0aa61fe7a1f2fdd5ca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969049.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-49830485
-  -OEChem-10052115183D
-
- 48 50  0     1  0  0  0  0  0999 V2000
-    6.4608   -1.2743    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7367    2.8564    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5402    1.1958   -0.2916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3129   -1.3686   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9219    1.6196   -0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8641    0.4436   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1533    2.6875   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8133    1.2857    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2630   -0.6167   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3789    0.2047    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5239    1.8498    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9802   -0.0760    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7384    0.1219    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8587   -0.3181   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9292    2.1070    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2119    1.5664    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7222   -0.3324    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6072   -0.9616    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4030   -2.0805   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7277   -1.4015   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6018   -1.7234   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3798   -0.3716   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3585   -0.8108    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6624   -0.8947   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6421   -1.3143    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3228   -2.3938    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1040    2.0979    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2984    0.4333   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9081    2.3245   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5247    3.5658   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1980    3.0173   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1263   -0.7409   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7502    0.7094    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1829   -0.0863   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8201    3.1712    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0701    2.2222    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9227   -2.5793    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9482   -2.2523   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4285   -2.5701   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7222   -1.9945   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2493   -2.5773   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9166   -0.0084   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8783   -0.7977    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2183   -0.9478   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1818   -1.6998    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7551   -3.3238    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0133   -2.2262    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9320   -2.4979    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 17  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830485
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-75
-76
-40
-71
-89
-95
-25
-39
-66
-55
-59
-19
-94
-52
-13
-12
-44
-11
-69
-81
-90
-96
-17
-27
-10
-93
-67
-65
-73
-70
-47
-32
-58
-46
-48
-88
-60
-77
-98
-43
-82
-16
-56
-97
-50
-20
-80
-53
-92
-91
-54
-42
-51
-38
-57
-41
-26
-33
-23
-5
-68
-14
-83
-24
-4
-37
-62
-74
-28
-84
-61
-7
-22
-87
-45
-79
-15
-30
-86
-49
-21
-64
-34
-72
-2
-3
-31
-9
-78
-29
-6
-1
-85
-35
-18
-63
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-18 0.08
-19 0.14
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-26 0.28
-28 0.37
-3 -0.73
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 0.44
-6 -0.14
-8 0.09
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 4 17 22 23 24 25 rings
-6 6 13 14 18 20 21 rings
-6 8 9 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5500000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.5131
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12391511997097971415
-10753850 27 18335137579392117720
-12166972 35 17967537882368269900
-12516196 113 17847062185836702576
-12760667 363 18343305868623546257
-12838863 1 18337662036800226170
-13533116 47 18271811262751042836
-13551218 46 18131077030344565159
-13685833 64 18412827992710201960
-13782708 43 18260832656981579523
-13862211 1 18342458162391134655
-14040221 8 16589407732619804687
-14118638 360 18336274517392187964
-14347332 77 18413393124903213733
-14528608 73 12252183008659851217
-15183329 4 18271251611722440607
-15188451 53 18341888567975665376
-15326921 28 16699795354459084905
-15510800 12 18340217314671006742
-17857418 61 18273497896523908501
-18335252 98 17679032736105698409
-1979834 28 17275113808163866806
-20028762 73 18343019965615454574
-2026 5 18187641388898811467
-20403669 9 18343871008746570614
-21033648 29 12894810112218747337
-21267235 1 18412554205614194246
-21315763 87 17060619992847986462
-21315764 119 16515683329671063483
-21682296 61 18341338864134057423
-21781051 124 17822304534507775011
-21792934 111 18131348597090635281
-22061861 79 18113617915234866917
-2303208 19 17604439612630384977
-23081809 10 18202013161409339281
-23522609 53 17911836671225829633
-23559900 14 18115306812450975985
-23569943 247 18411982447543562963
-3004659 81 18410584998012308876
-312425 54 16630813201058643591
-3383291 50 18412826889078719755
-3472631 163 11097861795664800280
-34797466 226 17023752371947824557
-3504750 166 17346323653198979853
-397830 11 13110959872975599605
-406291 66 18115862998227130282
-4149490 64 17604713408258571520
-439807 62 18187086148083761523
-46194498 28 17749389316762290804
-463206 1 18130786819024982287
-5104073 3 18201727257609489617
-559249 180 18335136436582897705
-5718773 13 18261669269376801802
-59682541 52 14490473050566865914
-6138700 20 18409165498499375627
-6438161 24 18333724732345949362
-8988823 20 17203326753899817560
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-20.2
-2.66
-1.36
-1.66
-1.08
-0.2
--16.37
--1.66
--2.34
--0.27
--1.06
--0.31
--1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1110.512
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969102.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969102.sdf
deleted file mode 100644
index 4421929616f5d60fdf40465e5d6bd7c54e229084..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969102.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-18451073
-  -OEChem-10052115183D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-   -4.5643    1.9401    0.1294 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0572    0.3233   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2015   -2.5151   -0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8688   -2.3015    0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2430    0.2037    1.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1303    0.3068    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8627    1.0594   -1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5149    0.0455    0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2909   -0.3097    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3192    0.7267    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5776    0.2214    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6887   -0.6054   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8936    0.5923    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1390   -1.7029    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8745    1.9841    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0131   -0.0797   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4244   -1.9620   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0516    0.6166   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3568    0.4387    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8641    0.3341    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3272    0.4876   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0219    0.3097    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0561   -0.3950    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5679    0.8192   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2567    0.2032    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7815   -0.0072   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1834   -0.2209    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9352   -0.1701    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8760    0.1049   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2780   -0.1087   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1243    0.0542   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4173   -0.3931    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3760    2.9350    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2217   -2.6836   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4553    0.7342   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9995    0.4165    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9103    0.5156   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4264    0.1901    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1356   -1.0386    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0888    1.3091   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8146   -3.3098    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0227   -1.7790    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5586    0.0951    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0715    0.3194    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5278   -0.0428    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8629   -0.2554    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0321    0.2332   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2449   -0.1445   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1994    0.1421   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7940    0.5829    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2188   -1.0034    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2033   -0.9018    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 14  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 41  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451073
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-4
-10
-6
-21
-23
-9
-5
-14
-15
-20
-12
-8
-22
-7
-3
-16
-19
-17
-13
-2
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 -0.05
-11 0.04
-12 0.05
-13 0.05
-14 0.41
-15 -0.11
-16 -0.05
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.15
-22 -0.15
-23 -0.3
-24 0.14
-25 0.69
-26 0.12
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.62
-30 -0.15
-31 -0.15
-32 0.14
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.9
-40 0.15
-41 0.4
-42 0.4
-43 0.37
-44 0.27
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.55
-6 0.3
-7 -0.71
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 donor
-3 3 4 14 cation
-5 1 9 10 11 15 rings
-5 6 7 16 23 24 rings
-6 13 18 19 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 3 9 11 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198A8100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7842
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.012
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18060701684865763065
-10299344 5 18113336414731166130
-10369192 42 14418126319061792667
-106641 1 12679459794366150560
-10674148 151 18411133653771074962
-11315181 36 18333736827295679681
-12082328 90 18130790010618257964
-12089408 11 17822010930273874710
-12236239 1 17676200278610345561
-12522641 33 17022620858349850202
-12643181 29 18131349739346246319
-12741549 16 16343984706849146217
-12758862 11 18201434817612186777
-13885169 127 17346605144786127129
-14040221 8 18341338820309568220
-14118638 360 18338235955714077442
-14150022 121 12463303474688758587
-14251764 46 18410854360616540513
-14294032 229 18189050902839562613
-15065858 18 17632856430352064126
-15183329 4 18187367636530767434
-15247644 1 17346599677177111710
-15419008 91 17987782065618116512
-15510794 2 17632580427685772286
-16728433 281 18044648699395502325
-18603816 31 15913318127031380669
-20105231 36 18261679255223335683
-20609170 92 18263355894549079781
-21150785 3 17749108889498629920
-21360443 120 17967248676667211083
-21362267 313 11815354675617754158
-21792934 111 16415473857733414112
-21792961 116 17775568606766993848
-232437 2 16950282909888671211
-23559900 14 18200586042687785777
-23576562 1 14563385093308554022
-249057 3 18409730685661324748
-3092352 35 17022901263383844707
-335352 9 18410005547332294463
-4017518 198 17917990582103526551
-4325135 7 18113617880917352310
-4625314 4 18271523199399962712
-504579 68 18113339717334176628
-5283156 175 18187363221262208642
-54039377 194 18114188587983046411
-58083652 198 16486975141505246010
-58902169 19 17676210217038328350
-59521270 166 18335135354868343853
-6081469 158 18411138022480944764
-6126387 218 15482677862203976363
-6691757 9 18411429406036852411
-67123 10 15936411143478543425
-9663363 56 17060616694645035744
-9962374 69 15625927760604557776
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.64
-34.14
-1.54
-1.35
-45.15
-0.58
-0.07
-2.3
-8.4
--3.44
--0.04
-2
--0.18
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1389.926
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969126.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969126.sdf
deleted file mode 100644
index 1308cb34b75fd534f5fab7d5bbdf2d3323f11e9c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969126.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-49830800
-  -OEChem-10052115183D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-   -2.2589    2.0571   -1.9941 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4008    5.3137    0.8877 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3253   -2.4383   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5355   -0.4460   -0.4186 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2188   -2.0344   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4649   -0.1927   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5626   -0.9140    0.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0534   -1.6300    1.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3660   -1.0276    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3321   -0.8459    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7824    0.3737   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0226   -1.2165    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0130   -0.6249   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1585    0.1084    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6884   -1.6045    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3506   -1.9859    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4316   -1.4917   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6860   -2.1921    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4895    1.6789   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5705   -0.3867   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7066    1.4504    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2981   -3.3959   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5714   -3.6372   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7736    2.3912   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1986    1.8148    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3323    3.6962   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7571    3.1198    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8240    4.0604    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8105    0.6373   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7710   -0.0308   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4288   -2.4361    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9313   -2.7895    2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5954    2.3258   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9191    2.2283   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4907    1.4958   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0584   -1.3156   -2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6776    0.2198   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5750   -0.6511   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4756   -4.0706   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0989   -4.5482   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1452    1.1007    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3843    4.4286   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3630    3.4043    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830800
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-14
-11
-9
-8
-13
-19
-4
-10
-12
-7
-3
-2
-20
-22
-5
-6
-16
-15
-21
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.15
-11 0.26
-12 0.05
-13 -0.15
-14 0.17
-15 0.23
-16 -0.15
-17 0.25
-18 -0.15
-2 -0.19
-21 0.05
-22 -0.18
-23 -0.07
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-3 -0.14
-30 0.15
-31 0.15
-32 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 0.33
-6 -0.57
-7 -0.42
-8 -0.23
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 11 19 20 hydrophobe
-3 5 6 17 cation
-5 3 5 17 22 23 rings
-5 4 7 8 10 15 rings
-5 5 6 9 14 17 rings
-6 10 12 13 15 16 18 rings
-6 21 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.4001
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-36.005
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10871710 139 18114480988549417212
-11578080 2 17536551366379100367
-11582403 64 15507141789716641901
-11640471 11 17898858945997108616
-12156800 1 15581120470870178708
-12173636 292 17909545060858409201
-12553582 1 18412261778956812123
-12788726 201 18336551534018135243
-13009979 54 18188754055852880474
-133893 2 17835812167924772259
-13402501 40 17836643398752982480
-13965767 371 16606294886285575672
-14347332 77 18340496573439259870
-14790565 3 18196657289999782897
-14910302 57 17845947233939070198
-14955137 171 18052852348833455547
-15420108 30 17470997095999336634
-15475509 8 18059590087564097279
-15961568 22 18197773513487511824
-17818456 19 18049145688724597858
-17974551 9 13631127471882054889
-1813 80 17987239017878239575
-19311894 1 18123490288813149892
-19319366 153 17967806129336761091
-20567600 347 16611092686936335031
-20600515 1 18130785702718340555
-20642791 105 17902484031744673097
-20642791 239 18262802981591733249
-20642791 35 18267864076648136897
-20775438 99 17114322494865879863
-21033650 10 18193019070684799830
-2132832 1 17970041445060286458
-22907989 373 18339636733538537117
-235170 7 17775017790734409654
-23557571 272 18131344198700946626
-23559900 14 18200591385310915398
-238918 7 15305590158498852464
-24893989 43 16546570824026935629
-350125 39 17549546206782599211
-352729 6 17905590130792669243
-3610482 184 17684700581503355764
-4017518 198 16688514781311799236
-469060 322 17170429387081342457
-532947 4 17618785103382369849
-5895379 119 18266744576527531894
-7164475 11 18410009914755404270
-9981440 41 17475212623500907481
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.91
-7.81
-5.52
-1.81
-7.41
-6.09
--0.16
--4.86
--4.13
--5.05
-1.17
-1.64
-0.09
--1.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1203.951
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969151.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969151.sdf
deleted file mode 100644
index db83f170cba0505c732579cf7c17b6b11d0c5263..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969151.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-49830280
-  -OEChem-10052115183D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    0.8492   -5.1639    0.1306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7775    0.6763   -0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6141   -0.9776    0.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6073   -0.7284    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3799   -2.9104    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7497    0.2326   -1.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9883    2.4103   -0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5021    1.0699   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8157    0.4566    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3532    0.4169    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3370    0.6901   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0121    0.7734    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9868    1.0340   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8842    0.9857    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9675    1.3455   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4103   -1.5642    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7672   -1.3342   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8631   -0.4605   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8102   -3.4493    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9290   -2.7037   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1585    0.8389    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8590   -0.8072   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3403    1.2425   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5604    1.7345    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1898    2.9592    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3683    3.2330    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4801    2.1609   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9389    0.9208    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1196    0.7607    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4515   -0.6733    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3677   -0.3823   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3789    1.2276   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0080    1.8474    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9181    0.2480    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9058    2.1273   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1838    0.7063   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3925   -1.6021    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9274    0.2940    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8535    2.0179    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8458    0.8488   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8416    2.4322   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2975    0.9517   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9759    1.1532   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8665   -3.1854   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0250   -1.6899   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5800    0.2533   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6410    1.4947    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7668    3.6835    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8726    4.1830    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830280
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-120
-102
-114
-40
-24
-6
-35
-80
-93
-53
-136
-143
-111
-78
-77
-138
-90
-126
-49
-75
-63
-91
-110
-137
-119
-142
-42
-58
-123
-34
-105
-87
-109
-101
-55
-89
-113
-45
-47
-122
-118
-106
-104
-30
-26
-74
-76
-128
-85
-115
-86
-71
-144
-129
-100
-130
-56
-117
-72
-82
-79
-23
-43
-96
-135
-54
-112
-44
-133
-83
-146
-29
-92
-46
-84
-132
-1
-125
-108
-99
-121
-139
-97
-33
-8
-145
-127
-131
-134
-124
-60
-94
-73
-103
-81
-3
-116
-50
-36
-141
-52
-107
-17
-11
-95
-65
-5
-70
-37
-10
-68
-69
-57
-51
-140
-64
-41
-18
-32
-61
-14
-12
-31
-21
-62
-98
-67
-88
-27
-66
-19
-48
-59
-22
-4
-15
-25
-16
-7
-20
-38
-13
-9
-39
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.27
-15 0.27
-16 0.72
-17 0.36
-18 -0.05
-19 0.49
-2 -0.81
-20 -0.15
-22 -0.3
-23 0.11
-24 -0.15
-25 -0.15
-26 0.16
-3 -0.87
-37 0.4
-4 -0.62
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.27
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 3 4 5 16 cation
-5 6 18 21 22 23 rings
-6 4 5 16 17 19 20 rings
-6 7 21 23 24 25 26 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.1604
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.934
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18261121768351906420
-10411042 1 17617943534711796842
-10498660 4 18408889567813767192
-10693767 8 17843972442536899534
-11135609 149 17627511532541485582
-11211813 74 18263072233872891533
-12403259 415 18336276733246243507
-12730499 353 18408610244905724787
-12769317 202 18411981343092499288
-12788726 201 17203049561511565793
-12969540 114 18335413586991654621
-13034934 17 18187938317240725187
-13540713 4 17913222137801984484
-1361 2 18409443722122708773
-13773456 73 18187629311259896609
-13955234 65 18264768766506130915
-14528608 73 18413106152420754413
-14681490 219 18131350795819017801
-14848178 96 18412829118129212376
-14931854 50 18202014204917879668
-15003188 100 18411702109946747117
-19319366 153 18271798012982721727
-20567600 254 18333726927195426924
-21033648 29 18337672048136403992
-21049683 118 18191004876292164010
-21968339 14 18265882579968196646
-22122407 14 17983600519607291137
-221357 26 18200882781519427652
-23522609 53 17774450378822118985
-23536364 44 17691709800516166918
-23559900 14 16878514397447079051
-238 59 18342738472994092042
-23845131 108 18335421300516210619
-24771293 8 17985264063652433330
-335352 9 18412553107204996582
-341906 21 16588308267688243701
-376196 1 18261110772750890443
-43658 37 18410008840527991219
-4371632 12 16340877654086580696
-437795 51 18343025536493252209
-469060 322 17314500629505701383
-474 4 18342737424937591592
-495365 180 18410004429722997090
-53794403 172 18119250803172294453
-56633871 153 10737280260298121177
-6327066 14 18262800795348092780
-633830 44 18059028210460579600
-6371009 1 18341326713260419776
-6442390 28 18336833090557240806
-7808743 9 17973454483977662004
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.05
-13.16
-4.52
-1.38
-17.01
-5.85
--0.18
--12.07
--4.39
--5.91
-0.91
-1.16
--0.57
-1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1092.5
-
-> <PUBCHEM_SHAPE_VOLUME>
-280
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969156.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969156.sdf
deleted file mode 100644
index eeb7490aeeaa4004522ea4979cd2bd47ac2c373c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969156.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-49830907
-  -OEChem-10052115183D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-    1.1219   -0.0738    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2936   -2.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4614    1.8470    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1567    2.1399    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0025   -0.8619    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1984   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3733   -0.4018    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2600    1.3256    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6645   -2.1966    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4770   -0.3480   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0350   -0.1804    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0338   -0.1792   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5427    0.9922   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3575    0.2634    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3561    0.2646   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0180    0.4859   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1901   -3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3701   -0.9617   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5334   -0.3488    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5312   -0.3466   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5128    1.4789   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8727    0.4360    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8704    0.4383   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2826    3.1472    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8027    1.8305    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0476    0.8316   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  9  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 13  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830907
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.29
-10 -0.11
-11 -0.15
-12 -0.15
-13 0.02
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.4
-25 0.4
-26 0.15
-3 -0.62
-4 -0.85
-5 0.13
-6 -0.2
-7 0.05
-8 0.51
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 donor
-4 1 3 4 8 cation
-5 1 2 5 6 9 rings
-6 1 3 6 8 10 13 rings
-6 7 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BFB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.5653
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.475
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18410294700776951002
-104564 63 18196942071589225108
-10608611 8 18187360996094713509
-10967382 1 18410573972567262086
-10980938 120 18411136922241167054
-11031198 65 18334861614520954799
-11471102 20 18409727344197575116
-11543360 7 15625942109652463152
-11640471 11 17560256729647033881
-12236239 1 17703790301962814659
-124424 183 17749098972424418322
-12654215 9 18334006164678812180
-13140716 1 18337950220546689954
-13581323 91 15068341215780618555
-14251717 144 18412539903468154655
-15219456 202 18113057121254846531
-15309172 13 18409450305837873491
-15653759 3 17095525106036358809
-15775835 57 18130790074773404077
-15848702 151 17559684949272708278
-16945 1 18410855434717268518
-17844478 74 17894353263279126445
-1813 80 17555468227680935566
-18186145 218 18342181080791473526
-18219364 16 18334861653323223475
-19049666 15 17605831417861883431
-200 152 18272365417302265703
-20201158 50 18260547792695131299
-20279233 1 17748828497207229131
-20645477 70 18338226056020662671
-21524375 3 18265611159673819990
-21639500 275 18339913892025577133
-22854114 111 18409731759260398989
-2334 1 18050286165691933166
-23402655 69 18342732988553022365
-23493267 7 17313382305715056888
-23557571 272 17313108549253207647
-23559900 14 16588585292931285530
-25 1 18408884044512022822
-2748010 2 18194691590609749790
-350125 39 17905053903592721456
-474 4 18341611563664491968
-528886 8 18412260661995737810
-63268167 104 18342736325425892169
-77492 1 17703788098507565191
-81228 2 16897352119511907610
-8272917 22 18270688537373424399
-84936 182 17916859252550679024
-9981440 41 16909722136778846544
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-309.35
-6.47
-1.89
-0.98
-1.9
-0.11
-0
--1.38
-0
--1.58
-0
-1.04
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-692.946
-
-> <PUBCHEM_SHAPE_VOLUME>
-161.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969190.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969190.sdf
deleted file mode 100644
index bd0a6f384c58cc16c9149f99282e66e3173f7aab..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969190.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-49830423
-  -OEChem-10052115183D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -7.1481    0.3512   -2.9192 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0074   -0.2870    1.3896 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2446   -1.7383   -0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7240    0.7960   -0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8756    0.3218   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2480   -2.7045   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9488    0.0962    1.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9020   -2.6024   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2417    0.0152    0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5826    0.4952    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3455   -0.6496   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1647    0.3928    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7035   -0.5133   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2363    1.7352    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3844    0.7002   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1266   -2.0352   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6114    1.8332   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2651    0.4827   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6931    0.2039    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5774    0.1951    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1059    0.3839   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3220    0.1051    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0137    0.1612    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5411    0.0212    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2979    2.1006   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6558   -0.1388    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7076    0.1868   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9885    0.1924   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9369   -0.1331    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1032    0.0323   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6760    2.6447    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0303    2.8342    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6175    0.6293   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3808    0.1310    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7359    0.4631   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0315   -0.0424    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2155   -0.0408    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7722   -3.6051   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0543   -2.0916    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2029   -0.1107    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8828    2.7511   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2041    2.5410    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3678    1.9938   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5406   -0.2689    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8974    0.3162   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1005    0.0366   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 16  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830423
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-19
-16
-10
-5
-7
-4
-12
-6
-9
-3
-1
-17
-20
-18
-15
-14
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-13 0.14
-14 -0.15
-15 0.08
-16 0.37
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.12
-21 -0.15
-22 -0.15
-23 0.69
-24 0.12
-25 0.28
-26 -0.15
-27 -0.15
-28 0.19
-29 0.19
-3 -0.02
-30 -0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.36
-40 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-6 -0.41
-7 -0.55
-8 -0.88
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 8 16 cation
-5 3 6 11 13 16 rings
-6 10 11 13 14 15 17 rings
-6 12 18 19 20 21 22 rings
-6 24 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.1183
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.894
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 17704073993205940625
-10319688 140 18116991092039497266
-10595046 47 18272376321744410088
-11719270 70 14996278115341715825
-11963148 33 15985099695715065493
-12082328 90 18411702072378458305
-12144603 126 17632587037271409977
-12236239 1 17560810901330867000
-12838862 33 18341042013501695864
-13533116 47 18130787828716634994
-14068700 675 16343986923062729337
-14118638 360 18412264999992243904
-14251764 18 17561081406164433959
-14294032 229 14635700892232322247
-14512766 119 16734375007810656101
-150020 25 17967817128188440007
-15119646 104 17632580414073279455
-15183329 4 18272646840486154599
-15198563 99 18115305562595063917
-15328684 2 16915954975886238243
-15419008 47 17894343393824894597
-15510794 2 17967818258002216259
-1577012 14 17703793604755859177
-15849732 13 18040155132515218295
-19841028 212 15625677020202678836
-20157964 124 18410295818001191408
-20554085 129 16515682260688385656
-21150785 3 18413388743582566257
-21267235 1 15052017887645492433
-23081809 10 17847064376602313673
-23516275 137 17702689682123999879
-23522609 53 17273720782703350577
-23559900 14 18340204201739648617
-249057 3 18341051916825822724
-255183 451 17558001546006632254
-3004659 81 16343983636832368505
-34797466 226 18186523219452254104
-3633792 109 18410577249363649641
-4073 2 18260837041505236586
-4098825 35 18340488855377494129
-45377200 153 18336265765098340627
-5219985 9 17346599668824358713
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565.31
-27.88
-1.7
-1.49
-32.4
-0.97
--0.19
--3.49
--6.89
--5.39
--0.29
-3.13
--0.14
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1255.921
-
-> <PUBCHEM_SHAPE_VOLUME>
-303
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969264.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969264.sdf
deleted file mode 100644
index 61e8a9ed3061d6f0254813fa5b346c3aa2922d32..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969264.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-49830994
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -3.6339    1.6459   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6081   -0.1811    0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8342   -1.6028    0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2895    0.8062   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4581   -2.0391   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9615    0.3260    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3713    0.6682   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0267    1.5844    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9047   -0.7440    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4732    0.1538   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8071    0.6376    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5226   -1.2255    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6420   -0.4848    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2023    0.0230   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2211   -0.1358   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5175    0.5203   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2865   -1.3893   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0524    0.6220   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1390   -1.5192   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8890   -2.1329   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3926    1.9194    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0368   -0.3837    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7863    2.0331    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5937    0.8983    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4469   -1.0592    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4400    0.9097   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1947   -0.1781   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8434    1.5336   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0569    1.9507    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6693    1.3784    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4245    2.4085    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9431   -0.3947    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6282   -1.0164    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8657   -1.6599    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1653   -2.5574    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1139    1.7097   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0146   -2.1585   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8424   -3.2206   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7758    2.8130    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6672   -1.2661    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2429    3.0193    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6741    1.0102    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  2  0  0  0  0
- 13 22  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830994
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-2
-4
-1
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.26
-12 0.11
-13 -0.15
-14 0.31
-15 0.09
-16 0.54
-17 0.31
-18 -0.15
-19 -0.15
-2 -0.73
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.37
-3 0.03
-35 0.27
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-3 3 5 12 cation
-4 6 7 8 9 hydrophobe
-5 3 10 11 12 13 rings
-6 11 13 21 22 23 24 rings
-6 14 15 17 18 19 20 rings
-6 4 5 10 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.2497
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.008
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040715904651240504
-10411042 1 17762900970913274550
-106641 1 17676491687065696553
-10906281 52 18202016433472402615
-11089746 13 17704068512252885601
-11578080 2 17201058534652662714
-11646440 116 18272375286404207609
-11724838 91 18334012839005340095
-11796584 16 13038897837524905828
-12236239 1 17846498110580562165
-12403259 415 18188206503145588293
-12596602 18 17312816070101293401
-12730499 353 18410015420892882754
-12788726 201 17274830103555797777
-12838862 33 18339905096476361048
-13167372 99 18271810073055612744
-13533116 47 17632297826853117118
-13668630 136 12324242754223336872
-13785724 45 17620476809628812802
-14251732 16 18408324410711165083
-14251752 14 11527959924039930731
-14251764 18 18410009957161303506
-14464042 87 17918280835460341040
-14790565 3 18342462512892799577
-14849402 71 18200317740086044057
-14856354 85 16630522969281654093
-14933364 13 18410577283776265129
-15183329 4 18343014493240887677
-15196674 1 18338795719324264014
-15475509 35 16299218022405067106
-16760501 71 18335424628888745061
-18608769 82 18339924934909137491
-19489759 90 15864070954163125949
-19611394 137 17969798547558592971
-20281389 69 18333729117576221068
-21033648 29 18261374646962242797
-21130935 74 18408888404184092275
-21150785 3 16200147724894473253
-21236236 1 18341048631540189055
-21267235 1 18410579444825264558
-21521721 280 18342460365160738283
-220451 1 16128656336785573975
-22079108 93 17385442146010188410
-22224240 67 18260268555982152403
-22956985 138 13480789267579814688
-23081809 10 17632291242736460303
-23198884 109 16415765228019322619
-23559900 14 18201148966211857808
-2838139 119 18060415828779765041
-29717793 49 17418381281533362196
-335352 9 18411700985651434518
-3472631 163 18272373122215067300
-34797466 226 17846224371156735956
-350125 39 18410855464523849581
-3545911 37 18410575093696157716
-397830 11 16516826920696066937
-4073 2 18041565848910039634
-4325135 7 18272929441097640679
-4340502 62 17095242505831146610
-5104073 3 18042968679665186433
-542803 24 17489586757948555277
-5758199 1 18342179960100434515
-59682541 35 18261964033282734203
-59755656 520 17749103417779503634
-9996256 80 18341611546948963287
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-468.12
-18.4
-1.99
-0.78
-8.78
-0.2
-0
--7.54
-2.16
--0.98
-0.04
-1.03
--0.15
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1051.647
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969301.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969301.sdf
deleted file mode 100644
index 99f3c264928d18f934166fdbf24a36520ead64e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969301.sdf
+++ /dev/null
@@ -1,403 +0,0 @@
-49830806
-  -OEChem-10052115183D
-
- 65 68  0     0  0  0  0  0  0999 V2000
-   -4.5156    1.2749    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3821    2.7172   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4485   -0.9746    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0629   -1.3171    0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2451    0.6684   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6271    0.4540    0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4176   -0.8911   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5337    0.3486    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7072    0.7355   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2100    1.3575    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1779    0.9343   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6806    1.5522    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8532    1.9386   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0728    0.2619    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0155   -1.1397    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1978   -2.1312   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2978   -1.4810    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1719   -0.0460    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7854   -0.2277    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4962   -2.3853    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0268   -2.3436    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1189   -2.5840    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3378   -0.0173    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7246   -2.8866   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7092   -4.0004    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3766   -4.5717   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0837    1.7564   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5534    1.9677   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4232    0.8967   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0630    3.2374    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8023    1.0953   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4422    3.4360    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3118    2.3650    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6936   -0.0007   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0295   -0.6074    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1648    1.6698   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2684   -0.0079   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1284    1.0254    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7125    2.3348    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2616    1.2797   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7004   -0.0283   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2316    0.6251    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1177    2.3274    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4256    2.9349   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9202    2.0044   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5924   -2.6904    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5510   -2.7786   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0265   -1.8517   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5286    0.9202   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1476   -3.2320    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5114   -3.1503    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7473   -1.9197    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7239   -3.5532    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9721   -3.2731   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2552   -2.0853   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1861   -4.8058    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4786   -3.6127    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3291   -0.2242    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6351   -4.9965   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9355   -3.7977   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0769   -5.3656   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0570   -0.0955   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4032    4.0842    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8390    4.4243    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3843    2.5358    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 34  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 49  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  2  0  0  0  0
- 29 62  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 63  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 64  1  0  0  0  0
- 33 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830806
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-69
-54
-61
-98
-7
-81
-80
-99
-88
-103
-95
-15
-72
-91
-66
-6
-51
-92
-52
-50
-100
-60
-36
-39
-101
-78
-49
-40
-59
-55
-16
-70
-42
-82
-93
-68
-29
-62
-24
-34
-3
-47
-58
-64
-37
-83
-56
-19
-27
-65
-20
-73
-48
-35
-75
-53
-22
-67
-44
-84
-43
-102
-33
-38
-25
-94
-13
-76
-97
-87
-11
-89
-26
-14
-32
-85
-77
-8
-21
-74
-12
-2
-41
-96
-46
-90
-79
-23
-30
-31
-86
-63
-10
-71
-5
-45
-17
-4
-28
-9
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-14 0.57
-15 0.12
-16 0.3
-17 -0.15
-18 -0.15
-19 0.23
-2 -0.57
-20 -0.15
-21 0.26
-22 -0.15
-23 0.25
-27 0.54
-28 0.09
-29 -0.15
-3 -0.48
-30 -0.15
-31 0.07
-32 -0.15
-33 -0.15
-34 0.48
-4 0.05
-49 0.15
-5 -0.57
-50 0.15
-53 0.15
-58 0.37
-6 -0.49
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.56
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 26 hydrophobe
-1 6 donor
-1 7 acceptor
-5 4 5 17 19 23 rings
-6 15 17 18 19 20 22 rings
-6 28 29 30 31 32 33 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.7746
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.779
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603583024595755985
-10050765 1 18267023843021121065
-10411042 1 17906454325779752186
-10669705 176 18410853304824972575
-10816530 90 18335698317690972706
-10835480 77 18410011039788792491
-11135926 11 18412262839960979013
-11297010 23 18342172267566185534
-12098696 120 18334295366444359921
-12539765 74 18268720562020932412
-13540713 4 18261127291422224259
-14117953 113 18259703406494286293
-14394314 77 18412550886750369313
-15064981 113 17059486319857472973
-15183329 4 18411418423198964184
-15276724 80 18339357462291869717
-15289351 153 18411696565312838224
-15347591 1 18410009936599980227
-15350500 55 17458894965313611133
-15439362 3 18410573976731016739
-1577012 14 18260539056932111659
-18335252 114 18342453759797137200
-20554085 129 18058999696958627336
-21033648 144 18260823792511887815
-21033648 29 17095241381388328655
-21585482 111 18188487953287198181
-21987483 16 11600008730928576444
-255183 451 17842283571576351702
-335352 9 18409451397392563132
-3411729 13 18334856130338601106
-3633792 109 18341615875990849387
-4073 2 18261396680497860523
-4169191 19 18410291398669975329
-4516262 110 18411412925567160637
-504579 68 17917424333255628445
-54039377 194 9871751308652017209
-59755656 215 18410298004150094732
-6086070 43 17775000249613147819
-99344 41 18341048623208314426
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-663.06
-27.3
-4.55
-1
-22.42
-3.25
--0.23
--20.78
--5.81
--8.68
--0.39
-1.43
-0.12
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1417.264
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969372.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969372.sdf
deleted file mode 100644
index 96c0ffe2e09ace60851e61ee98846e824506b7f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969372.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-49830605
-  -OEChem-10052120433D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -4.3115   -4.3774    0.6535 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6674   -1.6912    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5732    2.2655   -0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5283    1.7837    0.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4381    0.0320   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6228   -0.8211   -0.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8215    4.9697    0.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1034   -1.5327   -2.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7398    0.9189   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9510    0.6460    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6715    2.7321    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2076    0.0555   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5590   -0.6480    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4238    3.1459   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7601    4.1331    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1459   -0.6767   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8969   -1.6846    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8132   -0.8712   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3240   -0.7715   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2700    4.4458   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0042   -0.0687    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8526   -1.4610   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4888   -2.9443    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4053   -2.1309   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4694   -0.3132    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7430   -3.1675    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0259   -1.9680    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2854    2.7715   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6417    4.5086    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1355   -0.6468   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9223   -1.5308    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3425   -0.0748   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0309    5.1661   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8484    1.0029    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3932   -0.3765    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2876   -1.4310   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6691   -2.0711   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9744   -3.7513    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3815   -2.3054   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0969   -0.0248    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7587    0.2885    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1191   -3.0361    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3391   -1.4060    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6715   -1.7249    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830605
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-48
-5
-36
-11
-6
-44
-45
-25
-33
-49
-1
-12
-26
-27
-55
-64
-28
-47
-31
-13
-59
-3
-8
-20
-61
-23
-30
-16
-34
-65
-52
-17
-53
-51
-24
-60
-4
-18
-37
-19
-42
-21
-38
-62
-41
-15
-63
-35
-50
-22
-7
-46
-56
-10
-54
-29
-39
-58
-57
-43
-14
-9
-32
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.17
-11 0.1
-12 0.36
-13 0.05
-14 -0.18
-15 0.47
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.72
-2 -0.56
-20 0.02
-21 0.37
-22 0.16
-23 -0.15
-24 -0.15
-25 0.28
-26 0.19
-27 0.28
-28 0.15
-29 0.06
-3 0.33
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.62
-6 -0.87
-7 -0.62
-8 -0.62
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-3 3 4 11 cation
-4 5 6 8 19 cation
-5 3 4 9 10 11 rings
-6 13 17 18 23 24 26 rings
-6 3 7 11 14 15 20 rings
-6 5 8 12 16 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ACD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.2284
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.866
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18266732489698576057
-10319926 262 18125440813983186958
-10906281 52 18271262551120766109
-1100329 8 18410304605631464553
-11552529 35 18189043232043153322
-11963148 33 16971110151491262247
-12160290 23 17899163553857728965
-12553582 1 18124348049300178959
-12592029 89 17333101213857265521
-12788726 201 18262540120454332440
-12930653 34 18268144250139597662
-13083527 12 18126011700423676487
-13140716 1 18341902912919124857
-140371 6 18342187635218120125
-14081887 123 18340496547294337574
-14178342 30 18264497178538574846
-14844126 61 18261957345100717705
-14950920 106 18189036631010443098
-15475509 35 17101746310736853187
-19591789 44 16758613036853602453
-20600515 1 18270696311111268833
-20642791 13 18129665176058587397
-21033648 29 17274834544552396722
-21304303 282 17975115562304953749
-21421861 104 17693976220377350475
-21650355 55 18409451362452673345
-22182313 1 17559963126120366886
-22956985 138 17830449840672473682
-23366157 5 17757003559523163757
-23419403 2 17973143304611065021
-23559900 14 18192138511666967691
-3187 122 18341606023330941632
-376196 1 17051888539168148140
-3886686 26 17689714165216084842
-484985 159 17679278799161793706
-56638632 33 18043247057748676648
-613672 6 18341900722702296511
-7288768 16 17484808108552941464
-81228 2 18055102907295752489
-9981440 41 17628900254265792830
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-512.62
-9.89
-5.87
-1.69
-19.07
-6.65
--1.06
--12.53
-6.42
--5.93
-1.78
-1.39
--1.13
--0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1128.545
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969483.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969483.sdf
deleted file mode 100644
index a0c6c6b289d4613160350faace11264b3927a7cb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969483.sdf
+++ /dev/null
@@ -1,586 +0,0 @@
-49830410
-  -OEChem-10052115183D
-
- 80 86  0     0  0  0  0  0  0999 V2000
-    4.4532   -1.6464   -4.0677 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1713   -3.8704   -1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9029    0.5574   -2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6717   -2.4745    0.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1638   -1.0156   -1.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8687    0.3236   -2.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6866   -0.8429    3.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5852    4.7185    0.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6786    2.5475   -0.9990 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6393   -0.5176    1.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9865   -0.4095    3.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8080   -2.2759   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4119   -3.7435    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5915   -2.5675   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1103   -3.9562   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3374   -1.8834    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0008   -1.6599    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5470   -0.1986   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7514    0.6209   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3424   -1.5170    2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8983    1.6606   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3337   -1.0699    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7245   -0.6603   -2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3055    2.6201   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7512   -0.2612    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2372    3.6826   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5251    1.6093   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0095   -0.9272    3.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6714   -0.7036    4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4411    2.7229   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6105    3.7340    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0681   -2.0503   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8262   -0.5771    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9987   -0.0698    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3380   -2.5096   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8497    5.8924   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1783    4.6132    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3795    1.5558   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0570   -0.1562    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8678    1.8646   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7184    0.7962   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2007   -0.2618   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0235    0.8649    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9881   -1.2513   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8107   -0.1246    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2929   -1.1827    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4261   -1.2520   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446   -2.9637   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6999   -4.5583    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1633   -3.7715    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9251   -2.5293   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3926   -1.8403   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9080   -3.2238   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5640   -4.9518   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7774   -2.0050    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3909   -1.6724    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1726    0.7659   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7924   -0.6390    4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5096    2.7874   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4252   -0.2415    5.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0455    4.5577    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8649   -0.7412    4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4796   -2.4161   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2203    3.3167   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8840    0.1413    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0163   -3.3192   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3233    6.6889    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5157    5.6444   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0802    6.3003   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9674    5.3571    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4168    4.7654    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6293    3.6261    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9942   -0.0186    3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0937    2.8310   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1453    1.9850   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9673   -0.3286   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6503    1.6825    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3620   -2.0762   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0459   -0.0726    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9040   -1.9543    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
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- 37 72  1  0  0  0  0
- 38 40  1  0  0  0  0
- 39 73  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 74  1  0  0  0  0
- 40 75  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 76  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 77  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 78  1  0  0  0  0
- 45 46  1  0  0  0  0
- 45 79  1  0  0  0  0
- 46 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830410
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-156
-54
-238
-188
-198
-200
-222
-98
-73
-145
-216
-25
-29
-183
-77
-186
-47
-114
-106
-221
-135
-95
-118
-104
-229
-231
-230
-201
-169
-133
-132
-236
-37
-180
-141
-232
-119
-34
-194
-203
-21
-224
-154
-57
-182
-190
-170
-122
-142
-131
-83
-81
-60
-151
-46
-215
-210
-72
-86
-149
-94
-153
-103
-75
-59
-125
-79
-177
-107
-61
-208
-32
-39
-65
-158
-97
-202
-172
-4
-179
-160
-45
-209
-109
-218
-128
-68
-7
-101
-192
-71
-184
-161
-130
-176
-206
-13
-144
-171
-117
-140
-214
-174
-24
-207
-159
-111
-30
-205
-92
-137
-213
-19
-138
-113
-227
-26
-228
-143
-129
-17
-219
-87
-2
-11
-58
-220
-233
-23
-146
-127
-124
-64
-16
-100
-234
-115
-178
-225
-175
-226
-166
-147
-56
-187
-235
-136
-167
-204
-44
-85
-102
-212
-35
-41
-148
-173
-84
-50
-199
-80
-181
-18
-116
-62
-76
-70
-55
-69
-195
-157
-66
-5
-27
-139
-105
-20
-165
-82
-31
-217
-120
-22
-126
-99
-121
-51
-223
-191
-10
-211
-150
-48
-108
-96
-164
-14
-43
-185
-78
-52
-67
-15
-3
-196
-152
-9
-90
-63
-40
-38
-134
-53
-197
-8
-33
-163
-36
-49
-12
-89
-6
-237
-123
-88
-189
-112
-155
-74
-28
-93
-110
-162
-168
-42
-91
-193
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-64
-1 -0.16
-10 -0.62
-11 -0.62
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.1
-17 -0.15
-18 -0.2
-19 0.17
-2 -0.56
-20 -0.15
-21 0.05
-22 0.1
-23 0.24
-24 0.12
-25 0.36
-26 0.1
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.18
-33 0.72
-34 -0.15
-35 -0.05
-36 0.37
-37 0.37
-38 0.57
-39 0.16
-4 -0.84
-40 0.2
-41 -0.14
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-5 0.33
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.4
-63 0.15
-64 0.37
-65 0.15
-66 0.15
-7 -0.6
-73 0.15
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.84
-80 0.15
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 donor
-1 8 cation
-1 9 donor
-3 5 6 23 cation
-4 7 10 11 33 cation
-5 1 5 23 32 35 rings
-5 5 6 18 19 23 rings
-6 10 11 25 33 34 39 rings
-6 16 17 20 22 28 29 rings
-6 2 4 12 13 14 15 rings
-6 21 24 26 27 30 31 rings
-6 41 42 43 44 45 46 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-178.5284
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.454
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17097180936937131233
-11578080 2 17631445838021249314
-12355185 1 18186521025209054859
-12758862 65 18197756955681483353
-12788726 201 18187649067935696112
-13636023 51 17846779641866575782
-14932702 115 17385735728352364121
-15001296 14 18119799473271299935
-15264996 19 17315386724371659801
-15968369 153 18041279988644638411
-17138139 8 18040998410198633932
-17809404 112 17631731702623620918
-20764821 26 17241599688231099737
-21792938 131 17905045855182991215
-50150288 127 17533249446734540174
-563151 74 16199570490138548190
-9896288 288 17834083396090583280
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-898.92
-11.67
-5.64
-4.56
-3.52
-6.91
--3.05
--6.67
-5.5
-2.88
-1.3
--4
--2.77
-1.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1969.98
-
-> <PUBCHEM_SHAPE_VOLUME>
-489.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969502.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969502.sdf
deleted file mode 100644
index 781bf201546c3ba63d82f5bc6c82b382528d546c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969502.sdf
+++ /dev/null
@@ -1,318 +0,0 @@
-135543617
-  -OEChem-10052115183D
-
- 42 46  0     1  0  0  0  0  0999 V2000
-    1.0847    2.9536    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4364   -3.2054   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7176    0.6296    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8456    2.4344    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5836   -2.5332   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7232   -1.8169   -0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5941    0.7407   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.9559    1.5492    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8344    2.2269   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6824   -0.1996   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4813    1.7964    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3740   -1.4590    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0145    0.1751   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6716    0.5154    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3977   -2.3438    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0382   -0.7095   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4554    1.6680    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2560   -0.7491    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7298   -1.9690    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8396    1.4976    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4471    0.2417    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6548   -0.9071    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8370    0.4493   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0588    1.8100   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2323   -2.2591   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8633   -0.5360   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9646    0.4383   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3453    1.4597    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3820    2.8560   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7651    2.6282   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2269   -0.2515    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3395   -1.7613    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2874    1.1388   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1576   -3.3245    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0755   -0.4202   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0756    2.6764    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6082   -1.6243    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5269   -2.6583    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7081    3.4350    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9716    2.3890   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8974   -0.1530   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8011   -3.5260   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 33  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135543617
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-14
-39
-41
-36
-32
-23
-25
-24
-15
-22
-34
-33
-11
-29
-13
-26
-31
-30
-5
-3
-8
-35
-18
-10
-20
-12
-28
-7
-42
-6
-9
-27
-40
-4
-38
-16
-21
-2
-17
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.57
-10 -0.03
-11 0.63
-12 -0.15
-13 -0.15
-14 0.12
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 0.09
-23 -0.09
-24 -0.3
-25 0.54
-26 0.48
-27 0.1
-28 0.1
-29 0.1
-3 -0.55
-30 0.1
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 0.03
-40 0.15
-41 0.06
-42 0.37
-5 -0.37
-6 -0.51
-7 -0.07
-8 -0.1
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 20 21 23 24 rings
-6 10 12 13 15 16 19 rings
-6 14 17 18 20 21 22 rings
-7 5 6 21 22 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08143B4100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6316
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.964
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18336551620118194708
-10622 236 17341796074305934503
-10693767 8 17625241389313518527
-10939801 23 18270677680160037876
-11524674 6 17275101726152071855
-11578080 2 13326029707403394291
-117089 54 17899989527656870083
-11796584 16 18343026567058478148
-12107183 9 18267028266943067705
-12166972 35 18260271866769324820
-12236239 1 18260832570844707324
-12516196 113 18201998816250069928
-12760667 363 18271806847819853831
-13073987 5 18341895229106522920
-14251751 18 18413107269033019618
-14347332 77 18341047510347463759
-14420673 8 18410577249379733410
-14790565 3 17404873548931553985
-14866123 147 18270968943083153065
-14910302 57 18335690676321862061
-15021287 119 17603595105426526620
-15183329 4 18408040693386920962
-15250474 111 18408882966860782198
-15419008 42 17912362031028578956
-15510800 12 17702676441372088870
-15728490 51 18412823591487139878
-17492 89 18193839473092529827
-17844677 252 18411144670367950472
-17857418 61 18411419514289234774
-19958102 18 18261945341010198327
-21267235 1 18336550512454027411
-23522609 53 18123223239973151377
-23559900 14 18341043129101429649
-3004659 81 18333168371658239520
-335352 9 18411416199086347877
-3383291 50 18412542128568007259
-338550 245 18335703870925385254
-4073 2 18115592685711191504
-4214541 1 18411139138550053173
-439807 62 18335987544672150187
-44062 13 18412826905951847622
-46194498 28 17313104198478003772
-465052 167 18273498957982133060
-5085150 59 18273207578157495982
-5104073 3 18131073761442235472
-559249 180 18411417285053463135
-6138700 20 18409730616852099178
-6437827 68 18411700988886475102
-6823239 73 18271793632437353226
-86090 222 16270831990702932764
-999808 66 18041011643572966443
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-17.84
-3.23
-0.69
-13.89
-0.68
-0.02
-8.15
-1.02
--1.11
--0.15
-0.35
--0.05
--0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1132.104
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969506.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969506.sdf
deleted file mode 100644
index db3b8accc02058dd08d69efe579baced25bc7233..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969506.sdf
+++ /dev/null
@@ -1,410 +0,0 @@
-49830885
-  -OEChem-10052115183D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-    1.0178   -4.4814    0.3849 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8170    0.7008    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6379    3.2628    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5339    0.6095    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0401    2.7304   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0161   -4.2320   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3440   -4.2352    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6415    2.9598    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6119    1.1861    0.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6375    0.0323   -1.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4801   -0.0370    0.8074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4527   -6.0861    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1625    1.0552   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7142    2.1986    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1126    1.0185   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3920    1.8348    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4378    0.9611    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2827    2.5746    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9625   -1.3572   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9192    1.3291    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0355    2.4522    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4690    1.1687   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5325    2.3274    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0616   -0.1047    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2478    1.2791   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0350    3.0865   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3192    3.4381   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7231   -2.1358   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8823    1.6371   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1740   -0.1613    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8259   -2.4981   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4703   -2.4955    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4234   -3.5802   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6761   -3.2203   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3206   -3.2179    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7425    3.9472    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4180   -1.7828   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7099   -1.4758   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6503    0.6499    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7701    0.1616   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6177    2.4834    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2213    2.2610    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0943    3.2416    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1148    0.0929    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9663   -0.2983    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7665   -1.0299   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2946    1.3073   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8035    2.2168   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7482    0.4693   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7703    3.7719   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6106    4.4054   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8138   -1.0658    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0128   -2.2244   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1597   -2.2174    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0060   -3.4967   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1459   -3.4911    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3318   -6.6353    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7917   -6.6350   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1 12  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 22  2  0  0  0  0
-  5 29  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 30  2  0  0  0  0
- 12 57  1  0  0  0  0
- 12 58  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 32  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830885
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-62
-17
-35
-50
-98
-40
-94
-73
-53
-83
-105
-80
-39
-67
-76
-32
-96
-69
-95
-13
-68
-85
-11
-26
-41
-70
-77
-22
-44
-64
-14
-63
-92
-100
-90
-21
-79
-74
-60
-27
-101
-38
-43
-102
-42
-56
-29
-51
-104
-52
-58
-66
-81
-46
-84
-86
-93
-47
-103
-2
-15
-54
-88
-87
-65
-97
-45
-72
-36
-24
-18
-78
-12
-55
-33
-91
-61
-7
-25
-8
-57
-49
-71
-6
-75
-82
-19
-16
-30
-31
-28
-5
-59
-23
-89
-34
-3
-99
-20
-48
-37
-10
-9
-106
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 1.45
-10 -0.87
-11 -0.71
-12 -0.98
-13 0.28
-14 0.03
-15 0.03
-16 -0.15
-18 0.1
-19 0.51
-2 -0.43
-20 -0.15
-21 0.64
-22 0.64
-26 -0.15
-27 -0.15
-28 -0.14
-29 0.73
-3 -0.57
-30 0.14
-31 -0.15
-32 -0.15
-33 -0.01
-34 -0.15
-35 -0.15
-36 0.4
-39 0.15
-4 -0.57
-40 0.4
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.42
-58 0.42
-6 -0.65
-7 -0.65
-8 -0.6
-9 0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 cation
-1 10 donor
-1 11 acceptor
-1 12 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-4 13 23 24 25 hydrophobe
-4 14 15 21 22 rings
-5 9 11 16 17 30 rings
-6 16 17 18 20 26 27 rings
-6 28 31 32 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.0337
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.305
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10940486 97 18117842328934992324
-11014199 57 17401485343340893386
-11135926 11 18336820880028502429
-11136131 41 18190172404082553723
-11513181 2 18131347479729440207
-11756154 5 17901662988353224539
-12058002 1 17486529020413076136
-12156800 1 17534946066686768287
-12422481 6 17476596968538510251
-1361 2 18337395920704764880
-14251757 5 18120375625437126926
-14279260 333 18040706014080049754
-14289585 56 17385991867675861548
-14659021 117 17909531097877233234
-14725015 67 18197776820580206687
-14790565 3 18410009935982087072
-14866123 147 18339924939061465367
-15274700 242 18115569540069247282
-15297060 5 18343023293903346656
-15439362 3 18192993708634034457
-15927050 60 18341612590620910559
-16112460 7 18270404884505293312
-16628084 112 18115582622661222298
-16719943 64 18410291453824120086
-17627616 140 18336542694875213319
-19311894 1 18121777494083429586
-19958102 18 18335692858829419460
-21133410 221 15600545216307477826
-21133665 82 18413109477258555670
-21360443 120 18335986389214989415
-21796203 349 17116954347027832131
-22440779 20 16159082241514018506
-23516275 137 18119550746802744880
-23559900 14 18200584929822270840
-3383291 50 18194957668134498787
-4073 2 18268708484641863520
-5080951 261 17972850783422047728
-5085150 59 18343291571015573786
-5265222 85 18338803419536442245
-57676310 188 18337112268406865062
-6669772 16 18338802204007495374
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-664.01
-13.77
-7.07
-1.19
-14.38
-10.27
-0.16
--12.81
-0.88
--2.08
--0.82
-0.03
-0.6
--1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1438.167
-
-> <PUBCHEM_SHAPE_VOLUME>
-366.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969523.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969523.sdf
deleted file mode 100644
index 8b470925b0b849581c9b8485f6dcc7bebc7a5481..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969523.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-49830729
-  -OEChem-10052115183D
-
- 53 55  0     1  0  0  0  0  0999 V2000
-    5.3064    0.8882   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3974   -2.1475   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1376    0.8957    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2393   -2.4474   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0853   -1.4296   -0.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0485   -0.4616   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8514   -2.5959    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2644    3.2081   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5105    2.2993    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5612    2.8883   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2406    3.0348    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6943    4.6920   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2573    2.5672    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9958   -0.0632   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0362   -1.4133   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4335    0.0630   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4775   -1.4055   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8365   -2.4864    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3233   -3.6177    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2312   -1.5494   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0410   -3.6169    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4326   -0.2292   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9128    1.0724   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2847    1.3023   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3244   -1.3010   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1766    0.2305   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6965   -1.0712   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7977    2.6942    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2047    2.4991   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2549    2.9989   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1727    1.8653   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2851    3.5620   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6534    3.3169    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1416    2.0126    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6304    3.6808    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0570    5.0305    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8520    5.3411   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4871    4.8619   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1614    0.6797    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1459    1.9409    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6029    3.6029    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6308    2.3637    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6178   -3.3805   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9369   -4.4592    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5351   -4.4625    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5082    0.3440   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2173    1.9083   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9997   -2.3243   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2477    0.3964   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3919   -1.9044   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8282    2.9677    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1601    3.4100   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8058    2.7940   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 17  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 28 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830729
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-113
-2
-43
-53
-59
-11
-31
-41
-39
-17
-20
-54
-40
-66
-28
-101
-72
-93
-12
-82
-23
-30
-65
-107
-47
-22
-84
-26
-61
-48
-102
-81
-79
-89
-33
-112
-70
-71
-9
-56
-80
-64
-90
-60
-100
-109
-95
-85
-49
-98
-6
-108
-68
-52
-27
-114
-115
-37
-44
-74
-16
-32
-45
-67
-35
-55
-75
-3
-111
-29
-46
-87
-97
-91
-62
-94
-50
-25
-19
-106
-57
-42
-88
-7
-36
-5
-69
-116
-96
-110
-92
-76
-78
-86
-13
-58
-103
-73
-15
-10
-104
-24
-63
-99
-77
-34
-38
-51
-18
-8
-105
-83
-14
-4
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-14 0.03
-15 0.03
-16 0.64
-17 0.64
-18 0.41
-19 -0.15
-2 -0.57
-20 0.72
-21 0.16
-22 0.1
-23 -0.15
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-3 -0.87
-39 0.4
-4 -0.6
-43 0.4
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.6
-7 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 6 donor
-4 14 15 16 17 rings
-4 5 6 7 20 cation
-4 8 10 11 12 hydrophobe
-6 22 23 24 25 26 27 rings
-6 5 7 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-33
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.1704
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18339349868588736666
-1100329 8 18410294734973087563
-11513181 2 18056202616143982454
-12769317 202 18263351508965788535
-12788726 201 18193280694249062090
-12925494 130 18338232649544795009
-13402501 40 18408322168210663996
-14028597 1 17750786650566161522
-14251764 38 18195243545246439959
-14466204 15 18337102384879612465
-14681490 219 18124036732796373926
-14790565 3 18335989692092631285
-15210252 30 18260275152978176708
-15238133 3 18335707143816812278
-15320467 1 18194119612625074965
-15351339 4 18341043026328046713
-15420108 30 17770478040710154106
-15475509 84 17397256136663559587
-16087824 20 18338802187054953556
-17093844 170 18412820313810324136
-20554085 129 16515955992424181849
-20642791 178 18114479910924147589
-21133410 127 17825941809146465181
-21585483 110 18119802518192545181
-21860390 5 18272658938939607830
-23558518 356 17683519911356467050
-23559900 14 18339920527955907683
-24893992 56 18336828603196884491
-3014063 31 18339922602251161660
-338550 245 18336548304345458917
-350125 39 18263934404868774995
-3680242 22 18262513680762616722
-437795 70 17842301188972381222
-474 4 18410571795288186795
-5104073 3 17896889751433456859
-53794403 172 18118968228804703517
-550186 83 17677315165514913136
-5776283 40 18191599751091482276
-6138700 20 18339082575404685022
-6443956 14 18410857629113643837
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-539.58
-12.59
-5.52
-0.91
-12.26
-2.21
--0.12
-1.72
-1.53
--2.54
--0.98
--0.39
-0.33
-0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1151.913
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969537.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969537.sdf
deleted file mode 100644
index a9d52dd93a2357d0733505ed59e04e668a5f56e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969537.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-1568886
-  -OEChem-10052115183D
-
- 28 32  0     0  0  0  0  0  0999 V2000
-   -1.7530   -2.0483   -0.0347 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0379   -4.1238    0.0114 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8427    2.4269    0.0268 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8874   -1.3360   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4846    0.9683   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0247    2.6616   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0789   -0.8423    0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2389    3.1828   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9140   -2.1990    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2434    0.4652   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8398    0.3703   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2596    1.5444   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8333   -0.7703   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5732    0.7681    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3132   -0.7325   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4417   -0.9620   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1771    1.3815   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8654   -0.3770    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5508   -2.5440    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2040    2.1660    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0651    2.3261    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3229    1.9931   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7762    0.8590    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4404    1.1710   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6941   -0.9710   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7759   -1.3923    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3811    4.1849   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7175   -2.8143    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 20  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1568886
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.08
-10 -0.18
-11 -0.09
-12 0.18
-13 -0.14
-15 0.18
-16 0.1
-17 0.6
-18 0.57
-19 0.5
-2 -0.38
-20 0.5
-27 0.37
-28 0.37
-3 -0.38
-4 -0.18
-5 -0.18
-6 -0.51
-7 -0.51
-8 -0.37
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 8 donor
-1 9 donor
-4 4 5 7 18 cation
-5 1 10 11 13 16 rings
-5 10 12 13 14 15 rings
-5 4 7 9 18 19 rings
-5 5 6 8 17 20 rings
-6 4 5 11 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0017F07600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.6549
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.22
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17263547203908155352
-10411042 1 17834395614443522859
-10608611 8 18408038524771535701
-10616163 171 18193840581315411483
-10693767 8 18131070441733319734
-10967382 1 18410573985156732406
-10980938 120 18409730685634866417
-1100329 8 18410289246664734122
-11471102 20 18410289220593918701
-11680986 33 18335991960035485755
-116883 192 17548417003518612647
-12553582 1 18194678168325662678
-12592029 89 18337676445834502312
-12788726 201 17397835578928018098
-13140716 1 18410289229094273642
-13380535 76 18191584357479566233
-138480 1 18266458707097754754
-14178342 30 18198042880148957603
-14790565 3 18337679732012653684
-15042514 8 17472136657843797442
-15196674 1 18410856577373663617
-15442244 35 18340489941909092433
-15475509 35 16950567636588220609
-15475509 8 17340438958865258501
-15536298 74 18343021107453704052
-16945 1 18338794498841200551
-19591789 44 18266180724103334268
-20510252 161 17549252636766507002
-20645477 70 18335130999723811727
-20739085 24 18262817201706509816
-21267235 1 18339652143955404927
-21501502 16 18340201998769506831
-21524375 3 18044368568025012384
-221490 88 18336272305525747659
-2255824 54 18410294717793458799
-23184049 29 17616811029118430898
-2334 1 18266458883201904942
-23366157 5 18113618988850141970
-23419403 2 17606652796140027854
-23463225 33 18339643326471565543
-23558518 356 17252862162355556680
-23559900 14 18267576918949912130
-23598291 2 18059563707363009463
-2748010 2 18337397157244025766
-3091708 16 9361792304586668762
-335352 9 18338798892619125021
-34934 24 18194673783237789495
-350125 39 18049728717491365353
-352729 6 17617659199238315926
-5104073 3 18409452492619617897
-54173680 148 17257652214436330658
-6138700 20 18411143537493097020
-7364860 26 18411700993159856135
-7832392 63 18340764849843858159
-81228 2 17691689987066969946
-8272917 22 18412269445404266109
-84936 182 18129942389805248785
-9709674 26 18409451427262525475
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-393.25
-6.59
-4.26
-0.61
-4.11
-2.55
-0
--2.8
-0.18
--3.48
-0.01
-0.05
-0.02
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-869.37
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969561.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969561.sdf
deleted file mode 100644
index 171439be494df6e1fe383d6510e4f0d87c211d79..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969561.sdf
+++ /dev/null
@@ -1,418 +0,0 @@
-49830461
-  -OEChem-10052115183D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -0.8035   -0.0673   -1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3204    2.1187   -1.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6164    0.1772    1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2803   -0.3339    2.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0196   -0.6054    2.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6550   -0.9926   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5138   -1.8185   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0348    3.0905    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5441    0.2478    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4854   -0.2550    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5610    0.7417   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9780    0.5709    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8522   -0.4021    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1110    4.1680    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3490    3.6979   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3470    2.6486   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1498   -1.2120   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7395   -0.4310    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4919   -1.3417   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8630    0.2637    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4788   -0.6677    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2036    0.1445    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3235   -0.0377   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8597   -1.7507    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1966   -2.0286   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0277   -0.9642   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5638   -2.6772   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1480   -2.2839   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0398    2.5987    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9457    1.5505    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4908    0.7140    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9882    4.7974    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1135    3.7301    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0658    4.8330   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1088    2.9182   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6234    4.2995    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4007    4.3588   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6244    3.0731   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5626    1.8538   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1323    3.4011   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3722   -1.7420   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6219    0.8936    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9900    0.6616    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2365    0.9868   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4197   -2.0736    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8029   -2.6737   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5880   -0.6845   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4820   -0.6582   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6592   -3.7044    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6965   -3.0052   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  5  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830461
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-29
-131
-145
-128
-75
-43
-101
-58
-79
-85
-134
-137
-14
-91
-73
-90
-93
-117
-62
-114
-57
-86
-118
-77
-28
-129
-37
-65
-38
-89
-76
-121
-49
-104
-146
-139
-18
-21
-95
-142
-82
-36
-16
-119
-126
-54
-45
-138
-70
-103
-81
-135
-110
-87
-108
-100
-120
-72
-40
-44
-136
-140
-1
-133
-122
-69
-144
-78
-96
-88
-94
-64
-132
-20
-35
-98
-111
-105
-92
-30
-99
-63
-47
-55
-127
-7
-116
-19
-83
-11
-67
-41
-143
-68
-102
-53
-148
-141
-39
-24
-13
-15
-71
-9
-123
-23
-60
-147
-17
-97
-61
-34
-125
-48
-84
-66
-115
-109
-50
-52
-31
-59
-42
-2
-130
-80
-27
-22
-113
-74
-107
-106
-12
-10
-112
-3
-46
-25
-32
-26
-56
-51
-124
-6
-4
-5
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.17
-11 0.71
-12 0.4
-13 0.05
-16 0.3
-17 -0.15
-18 -0.14
-2 -0.66
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.14
-26 -0.15
-27 -0.15
-28 -0.15
-3 0.31
-4 -0.42
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.27
-48 0.15
-49 0.15
-5 -0.23
-50 0.15
-6 0.3
-7 -0.71
-8 0.3
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 6 donor
-1 7 acceptor
-3 8 14 15 hydrophobe
-5 3 4 5 9 10 rings
-5 6 7 19 21 25 rings
-6 13 17 19 20 21 22 rings
-6 18 23 24 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3D00000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.6476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 9222966828967530396
-10764073 3 16485588515450332877
-11135609 12 18126282189318077971
-11445158 3 16845280666687372320
-11477941 20 18117303401366056740
-11763715 3 17344935055353620560
-12422481 6 12679196972179348444
-12623949 98 17417822763432757726
-12633257 1 14836121121889998031
-12788726 201 17969499303780276441
-13009979 54 17988372545936643865
-13103583 49 15410621423528893507
-13149001 5 17604999302250208019
-133893 2 17899158245167829425
-13544653 18 17775004609079059003
-13782708 43 18200879466327116182
-14910302 57 18198902513885773802
-14955137 171 18190202173096117361
-15848702 151 18340200890298763969
-15849732 13 18267318551773090665
-17357779 13 18260552207964054016
-1813 80 18342170098401907159
-18222031 100 18411131463401141322
-20642791 239 16515980236544344804
-20715895 44 14346338061995754751
-20775438 99 17903626733216340430
-21344244 246 18049446138639676404
-22620623 9 18267304227139260201
-23557571 272 18338503158662461576
-23559900 14 18270668887940217395
-2838139 119 13190333582471772078
-4280585 95 18335972142745308106
-46194498 28 18119797256783429511
-465052 167 15554159393653367519
-5104073 3 16272211843167832690
-6786 2 17118898249600690337
-6913067 236 18340476803799436410
-7399639 24 18200014210762724960
-999808 66 15122963777276611406
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.47
-10.8
-3.65
-2.1
-1.19
-4.61
-0.25
--11.21
--3.95
--0.64
--1.46
--0.01
--0.14
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1182.161
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969588.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969588.sdf
deleted file mode 100644
index 0b1a12cd57988c7bd5c1703340b82456b9eb041e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969588.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-49830275
-  -OEChem-10052115183D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    0.0836   -4.5984   -1.0473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.6746   -0.1005    1.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0868   -0.2736    0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4666    1.8505    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9556   -2.3043   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7363   -0.4492    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3512    0.6921   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4841   -1.0780    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5576    0.8824    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5736   -0.9159    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2970   -0.3627    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8855   -1.0159   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0287    1.5989   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3681   -0.8311   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4527   -2.4057   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4453    0.2022   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9354    2.6214   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2184   -2.9674   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1042    2.6941   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0628    0.3555    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8270    1.0071   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0624    1.3139    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8264    1.9656   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4441    2.1189    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4903   -1.7517    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4539   -0.2073    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2951    0.6749    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1068    1.5146   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4035   -1.2121   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5724   -1.6888    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3636   -2.9886   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0355    0.5620    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7307    3.3460   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8224    3.4851   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7729   -0.2644    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3522    0.8986   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5430    1.4337    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1234    2.5928   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2221    2.8654    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 15  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 27  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830275
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-54
-64
-34
-24
-11
-59
-38
-48
-13
-9
-60
-3
-20
-40
-44
-57
-32
-49
-18
-39
-50
-21
-62
-7
-31
-4
-45
-41
-14
-33
-61
-36
-37
-42
-53
-2
-22
-63
-43
-56
-6
-51
-15
-52
-29
-17
-55
-23
-27
-46
-8
-35
-30
-58
-10
-16
-19
-26
-25
-5
-12
-47
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 -0.3
-11 -0.15
-12 0.41
-13 -0.15
-14 0.51
-15 -0.15
-16 -0.14
-17 -0.15
-18 0.49
-19 0.16
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.15
-26 0.27
-27 0.15
-28 0.15
-3 -0.87
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.62
-6 -0.05
-8 0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-3 3 5 12 cation
-5 2 6 7 9 10 rings
-6 16 20 21 22 23 24 rings
-6 4 7 9 13 17 19 rings
-6 5 8 11 12 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.658
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113625586479214689
-10411042 1 17548136623738197462
-10763959 59 18262237712186978942
-12107183 9 18335405864936336498
-12293681 160 17703796928591055067
-12390115 104 18200324328354417675
-12403259 118 18261104235583377258
-12422481 6 17749102275449818597
-12633257 1 15069183527713584444
-12788726 201 17907289206448644110
-13583140 156 16879045508581139983
-13631057 29 18058714932449125823
-13782708 43 13046759341991386448
-13785724 45 17974841771172980922
-13911852 28 8790893973171314041
-14251764 75 18189908693248867100
-14294032 229 18128544949824804271
-14790565 3 18339644541762966829
-15183329 4 13542471934390809729
-15188451 53 14345801586932571545
-15238133 3 18271518793317256064
-15342168 16 18411136935474332807
-15348495 7 17458349636982998009
-17810953 82 18407760326622925868
-17980427 23 17967817201762092839
-1813 80 11674881061126054331
-18222031 100 11314029080215345627
-19246450 95 17463654681702425888
-19427546 62 18410857616888248231
-1979834 28 18261403200173365109
-20369508 70 8934706791096302155
-20715895 44 18336821996656598245
-22061861 79 12247677158760041097
-22149856 69 18270700679810226539
-22950370 63 9151179774349591935
-23559900 14 18266466403758965671
-245318 6 17823717427939182509
-2748736 6 18341323448906088849
-312425 54 15936408918986613289
-34797466 226 15051437345933171281
-351380 3 8070025579989672497
-397830 11 17749121002013260993
-474 4 18411983529421133731
-5104073 3 17822007652797038673
-57724786 102 18334010592858659550
-59682541 52 16343432708682273988
-6034566 193 18339088193527304671
-6058803 2 17973991041531135394
-636775 72 17689436414382688724
-7808743 9 18339079418413344090
-7970288 3 8646497305597492265
-960060 61 12391510888563892473
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-475.85
-15.46
-3.96
-1.28
-16.32
-3.81
-0.13
--17.03
-2.45
--2.14
--2
--0.11
--0.24
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1050.257
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969664.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969664.sdf
deleted file mode 100644
index 504be36fe6f3201014e55171f656a00ce7286f8f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969664.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-135564570
-  -OEChem-10052115183D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -6.3629   -1.7809   -0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2108    3.6545   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3661   -0.0651    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9005    2.0454   -0.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2805    1.7266   -0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5840   -4.6309    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4358   -0.3506   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7055   -0.1578    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7812    1.2527    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0608   -1.7244   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2997   -1.5366    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2788    1.2250    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8631    1.2220    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7828    0.1365   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4390    1.2087    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5048    0.7005    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0537    0.6802   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6243    1.7212   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1192    0.6884    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5802    2.3823   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6556   -1.2610    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2084   -0.1067   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8019   -2.0606    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0577   -1.4902   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6817   -3.4792    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4383   -0.3528   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0401    0.4097   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3626    0.6147    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6524   -0.0070    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0186    1.5958    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2040    2.0175   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4378   -2.5258   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1694   -1.9126   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3203   -1.5870    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7186   -2.3310    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9699    0.2997    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1727    2.1432   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4884    0.2834    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6552    2.7016   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6768   -1.7089    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1864    0.3366   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9457   -2.1170   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0059    4.1979   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 25  3  0  0  0  0
-  7 10  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135564570
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-25
-20
-19
-23
-21
-22
-4
-24
-16
-29
-9
-27
-8
-6
-13
-11
-26
-18
-28
-3
-5
-12
-17
-2
-10
-7
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.56
-10 0.28
-11 0.28
-12 -0.14
-13 -0.05
-15 0.36
-16 -0.15
-17 -0.15
-18 0.16
-19 -0.15
-2 -0.51
-20 -0.09
-21 -0.15
-22 -0.15
-23 0.07
-24 -0.15
-25 0.48
-3 -0.81
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 0.03
-40 0.15
-41 0.15
-42 0.15
-43 0.45
-5 -0.62
-6 -0.56
-7 0.27
-8 0.27
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 4 13 14 17 20 rings
-6 1 3 7 8 10 11 rings
-6 14 17 21 22 23 24 rings
-6 5 12 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08148D1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.5667
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.956
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18341899631885896657
-10622 236 18269545044822205483
-11089746 13 11746938710976879722
-11796584 16 17917716773189114565
-11963148 33 18263638460432912378
-12107183 9 18053956052254438625
-12236239 1 18130794485937185657
-12596602 18 17490151902767422032
-12633257 1 16486972951419733029
-12839892 36 17418377974102524511
-13150687 139 17970091005431798788
-13167823 11 18343304773301650537
-13533116 47 18341898536294403977
-1361 2 18409450323302495066
-13955234 65 18270397325242117760
-14347332 77 18410291381178980217
-14576447 43 18412263917934297892
-15250474 111 18201433710012245007
-15348495 7 11671780494481115253
-15361156 5 17897465911877929692
-15475509 35 17988354962113888675
-15537594 2 18130224964641408887
-15799311 1 18338535122035899211
-17492 89 18267021661425368666
-17857418 61 18272369776372044787
-200 152 18341898484591428609
-20028762 73 18272932709019932262
-20567600 247 18342453764107565115
-20645477 70 18260269667893391872
-21285901 2 17603584127785270396
-22224240 67 18270955852318032560
-22393880 68 17822842105425174733
-22950370 63 18272653489285484993
-23522609 53 18052855582374747137
-23559900 14 18189339137551140576
-23569914 152 17542186131997126695
-23845131 108 17692526033023199656
-25222932 49 18413106135272859142
-2838139 119 11314026885756368519
-314194 84 18410862057197961234
-33382 64 18413392046739250379
-3411729 13 15696579177511613520
-3472631 163 7997973483836645379
-34797466 226 16515692195079258861
-351380 3 18060420244227392807
-439807 62 18341612659830900023
-44062 13 18120089481688430277
-46194498 28 17604147128914231228
-463206 1 18339926012344580875
-465052 167 18272939327347490996
-5104073 3 17988924435800911977
-5718773 13 18189048708184783394
-7495541 125 17560803290116504001
-7970288 3 17906170642683468674
-9709674 26 18260838072228360920
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-14.77
-3.8
-1.05
-16.64
-2.75
-0.03
-10.5
--1.39
--5.1
--0.18
-1.25
-0.03
--1.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1063.71
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969735.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969735.sdf
deleted file mode 100644
index 83612c38f2289f1fc9cb33cc3d1fc44f9613dffc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969735.sdf
+++ /dev/null
@@ -1,452 +0,0 @@
-49830614
-  -OEChem-10052115183D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -5.8404   -0.9714    1.8489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1696   -4.8389   -0.7467 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2220   -0.6891    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7958    1.7944   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8333    0.9161    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5829    1.0885   -0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9540   -1.2302    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5103    2.4061   -2.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3787    1.4533    1.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5061    1.3233    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0384    1.1557    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5007    0.6921    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6503    0.6278    2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8525    2.8137    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5763    1.7615   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6490    0.3566   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5906    1.0767   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7473   -0.9657    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5792   -0.0771    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7384   -1.9633   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7884    1.6982   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3477    2.1959   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3083    2.3541   -2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8875    0.2470    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3086   -2.2746   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1857   -2.6232    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5810    2.4189    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6737   -3.2459   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7966   -3.5946    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2263   -3.9060   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3679    1.5891    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7930    0.0883    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5275    0.7794    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4598    1.1870   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6787    0.6969    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9957    1.0899    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3873   -0.4342    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1457    3.3070    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8559    2.9358    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8368    3.3539    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5396    2.3004   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8808   -1.0285   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7325    1.6767   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7524    2.9757   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2496    2.8701   -3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7317   -1.7792   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5077   -2.3913    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0155    3.4113    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0075   -3.4899   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2277   -4.1082    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 15  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830614
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-39
-86
-45
-27
-129
-119
-98
-66
-94
-55
-7
-116
-41
-155
-169
-96
-148
-147
-133
-56
-3
-4
-152
-164
-146
-126
-114
-173
-115
-128
-26
-144
-150
-123
-110
-134
-17
-118
-49
-103
-143
-50
-81
-60
-91
-28
-79
-117
-99
-76
-8
-174
-14
-83
-159
-139
-51
-175
-156
-69
-161
-131
-68
-72
-132
-58
-73
-141
-151
-87
-166
-80
-23
-85
-121
-78
-111
-171
-112
-37
-158
-172
-168
-145
-33
-127
-162
-22
-135
-165
-2
-106
-104
-59
-154
-19
-48
-125
-167
-74
-105
-84
-52
-113
-120
-108
-130
-20
-101
-24
-92
-64
-93
-163
-107
-102
-88
-89
-32
-137
-153
-6
-63
-46
-140
-13
-15
-44
-136
-67
-25
-35
-16
-109
-176
-5
-149
-54
-47
-30
-170
-57
-157
-43
-71
-40
-142
-38
-42
-160
-18
-138
-95
-82
-70
-34
-97
-12
-29
-100
-122
-21
-61
-53
-124
-36
-62
-31
-9
-90
-77
-10
-11
-65
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.21
-11 0.37
-12 0.28
-15 0.72
-16 -0.2
-17 0.36
-18 0.17
-19 0.1
-2 -0.19
-20 0.05
-21 -0.15
-22 -0.18
-23 0.16
-24 0.74
-25 -0.15
-26 -0.15
-27 0.02
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.19
-4 -0.87
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.33
-50 0.15
-6 -0.62
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 9 acceptor
-3 10 13 14 hydrophobe
-3 5 7 19 cation
-4 4 6 8 15 cation
-5 5 7 16 18 19 rings
-6 20 25 26 28 29 30 rings
-6 5 9 19 22 24 27 rings
-6 6 8 15 17 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.0767
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 144 18200584921690752256
-11552529 35 17691948772428158176
-11582403 64 17131827672829367997
-11607047 141 16841955645226026707
-12422481 6 18261384503790192424
-12553582 1 17604412124898043752
-12633257 1 18199464548784580760
-12741549 16 17051878647758284715
-12788726 201 17472149843219407247
-12839892 36 18264498441580615819
-13004483 165 17050471749357443142
-13140716 1 17835546065147580393
-13402501 40 18337957771363394926
-13583140 156 16628545050715757032
-14020679 6 17630879598233747360
-14739800 52 17559689343383137097
-14840074 17 18040709312171879076
-150020 26 17830703514959036722
-15064986 96 18267011774194382570
-15420108 30 18342166740006870903
-15484559 13 16017968393796268540
-15775530 1 17539391146809750741
-16110190 28 18187359991573759872
-16994733 274 15985117318635618203
-17913733 40 18201449060346342715
-1813 80 16877942741632021564
-1979834 28 18336274482862722067
-20554085 129 18202010932068235049
-21033648 29 18130215060410174304
-22182313 1 17752482062788163909
-23419403 2 17903912258499478133
-23559900 14 18117014186889945439
-23728640 28 18123184877424788850
-3411729 13 18340208466884577977
-3493558 16 17626669293211526465
-5171179 24 17761478202307055533
-5265222 85 18339374075446923076
-5385378 56 18270691857129911033
-7064713 232 18338794623701473728
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-576.23
-10.91
-4.83
-2.22
-0.59
-6.01
-0.43
--6.9
--9.8
-2.21
-1.7
-1.13
--1.02
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1253.943
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969755.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969755.sdf
deleted file mode 100644
index baeb0e9fc487b8d49af389ed4fdea4c57cc479bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969755.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-49830502
-  -OEChem-10052120433D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    0.1408   -0.0526    1.5172 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0655   -3.4527    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5359   -0.7425   -2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8100   -1.3827    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1283    0.7767    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2215   -1.6934   -0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.0363   -0.8207    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4440   -3.1774    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2334    0.5911    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0813   -0.9278   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3498   -0.6287   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3433    0.9052   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3052    1.5808    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0392   -0.0707   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7544   -0.2002    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2899   -0.7782   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5249    2.2091   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4867    2.8847    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0991    0.0789    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6345   -0.4993   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5965    3.1988   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4339    0.2181    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4264   -0.4630   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7872    1.1781    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7466   -0.1497   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1361    1.4180    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5625   -1.5142   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0294   -1.2631    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5672   -0.7910    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4974   -3.4477    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8376   -3.8032   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3558   -1.5280    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0722    0.1425   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4379    1.3506    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9922   -1.1094   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3712    0.3828    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3263   -0.6030   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3887    2.4536   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7640    3.6553    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2215   -4.4005    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7378    4.2140   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2217   -1.2423   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0653    1.7655    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5587   -0.6571   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4644    2.1619    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830502
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-79
-49
-53
-83
-46
-35
-87
-80
-76
-57
-68
-82
-1
-33
-15
-24
-77
-8
-27
-50
-73
-81
-5
-72
-2
-17
-67
-11
-45
-84
-63
-86
-22
-4
-75
-74
-62
-25
-9
-60
-64
-30
-70
-18
-40
-48
-37
-42
-10
-39
-59
-58
-14
-28
-61
-7
-52
-71
-66
-56
-36
-13
-47
-29
-21
-19
-78
-16
-55
-23
-65
-88
-12
-43
-44
-31
-51
-54
-20
-69
-32
-85
-26
-34
-41
-6
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.54
-11 0.09
-12 -0.15
-13 -0.15
-15 0.19
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-3 -0.57
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 0.3
-7 0.14
-8 0.28
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 11 14 15 16 19 20 rings
-6 5 22 23 24 25 26 rings
-6 9 12 13 17 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6600000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.817
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.599
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17967538995814299774
-10411042 1 17977101263637050706
-10554248 39 17916012474595218765
-10595046 47 18341893009219671857
-10670039 82 16343718602921927808
-10816530 23 18262801881669058986
-10906281 52 17632030680298424843
-11578080 2 18188505673366686922
-11828532 37 15410602744161579486
-12236239 1 17988922271105427182
-12596602 18 18408324372352001779
-12633257 1 17896300546096359482
-12730499 353 18187649119817994066
-12788726 201 17489315152553607553
-13533116 47 18188210896802491579
-13583140 156 18338524135182482731
-13785724 45 17767691555284897206
-13878862 14 18265309764681197133
-13955234 65 18187077313769024890
-14251740 57 12613295548557803432
-14251764 75 18119532282955532236
-14528608 73 18059856202962167273
-14863182 85 14129051496557529208
-15131766 46 18267293404048963317
-15142526 21 18193552496584473168
-15183329 4 17775289378575559513
-15475509 8 14476697316252398595
-15961568 22 18343309162827494069
-17844677 252 18263925445392662357
-20567600 234 17894914078670835453
-21033648 29 17241027877665499916
-21049683 271 17896042041048677718
-21315764 119 16773810194525541652
-21344244 78 18197479754772044106
-21641784 216 16343433821289891697
-22122407 14 18342186586824068217
-23081809 10 17917704678967338863
-23522609 53 17916885568559048297
-23559900 14 17603884281342785254
-23845131 108 18188207731986841610
-25147074 1 18058996372074132943
-255183 451 17984709918239375422
-3004659 81 17846218808847150062
-3178227 256 18113612375428889506
-3472631 163 17987804136774237036
-38570 142 18340217392201405932
-394071 54 17821451282744596588
-397830 11 18114475551853705811
-4058900 60 17917444107317208071
-4073 2 18260834842887993987
-4340502 62 18260269655140592587
-44555599 121 18198910215173943553
-474 4 18410571829631743560
-633830 44 18270115855139992964
-8272917 22 18410011040221081802
-8988823 20 18261108539198805330
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-506.09
-16.4
-2.93
-1.43
-19.22
-0.34
--0.25
--8.47
-1.58
--6.45
-0.66
-0.08
-0.42
--2.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1096.435
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969843.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969843.sdf
deleted file mode 100644
index 97e4d109207c46283f0a9f69b0e97db4baf83561..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969843.sdf
+++ /dev/null
@@ -1,396 +0,0 @@
-25164884
-  -OEChem-10052115183D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -5.5823   -2.0069    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6125    1.2192   -0.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3811    2.1361    0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0935    2.0585    0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7089   -0.6674    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6262   -1.9650   -0.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9113    0.2866   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3383   -1.0942    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3148    0.1347   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9888    1.0483   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3241   -1.8940    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1900   -0.7344    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4827    0.5307   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4711    1.0802    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8456    0.6971    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2027   -0.6241   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5605   -0.9806   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8136    1.6428    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5039   -0.0190    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1692    1.3032    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3177   -2.1518   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9988    0.8539    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3949   -1.0141    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1391   -1.6424   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2359   -0.3386   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7805    1.1163   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3505    2.0628   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8486    0.5272   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9403   -2.9065    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4708   -1.4357    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3808   -0.2488    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1583   -0.9062   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4680   -0.2471   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4662   -1.3794   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5338    2.6700    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9227    2.0364    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9684   -3.1337   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6244   -0.2818    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  4  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164884
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-33
-36
-115
-65
-108
-6
-114
-48
-118
-26
-82
-122
-104
-69
-105
-13
-59
-121
-25
-94
-8
-60
-75
-35
-21
-123
-88
-101
-57
-50
-116
-61
-119
-10
-95
-90
-78
-89
-80
-117
-68
-67
-11
-14
-109
-77
-28
-111
-24
-45
-71
-96
-74
-18
-103
-100
-83
-64
-20
-22
-112
-46
-12
-17
-62
-9
-102
-30
-92
-4
-19
-44
-47
-40
-98
-81
-106
-99
-86
-79
-52
-41
-42
-107
-56
-84
-66
-53
-27
-87
-3
-63
-15
-70
-29
-54
-31
-2
-23
-76
-73
-43
-39
-85
-110
-7
-49
-91
-72
-97
-38
-58
-51
-32
-16
-120
-5
-113
-34
-55
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.56
-10 0.26
-11 0.28
-12 0.28
-13 -0.3
-14 0.17
-15 0.05
-16 -0.15
-18 -0.15
-19 -0.15
-2 0.31
-20 -0.15
-21 0.14
-3 -0.42
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 -0.23
-5 0.3
-6 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 5 donor
-1 6 acceptor
-5 2 3 4 13 14 rings
-5 5 6 17 19 21 rings
-6 1 7 8 9 11 12 rings
-6 15 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FFC5400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-35.9385
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10835480 77 18337380617468127949
-11128504 68 15647058174254624438
-11796584 16 18113609097682864923
-12516196 113 18273213123160020553
-12596602 18 15984814986791743639
-12633257 1 15913323623972197137
-12760667 363 18342457024214245215
-13103583 49 17774737436696683827
-13402501 40 18408887347553467691
-13533116 47 18201719582602566792
-13544653 18 18411983580818199557
-13551218 46 18341896311902368751
-13685833 64 18335986445703724523
-13955234 65 18129091385565552520
-14216079 64 18335421301243963739
-14251751 18 18260269654860803463
-14341114 176 18412827996952623116
-14350574 20 18408885118607294308
-14386348 63 18408885157161721031
-14617045 38 17967533450537137083
-146900 427 17417245567452532416
-14848160 23 18408601470160834423
-15196674 1 18410292523086029127
-15238133 3 13470687074902210458
-15352361 1 18410294718046529939
-15537594 2 18060136591570342692
-15880784 105 18271809068444631163
-17492 89 18127692626401997982
-17844677 252 18410016528572692437
-17870717 6 17676203577045034439
-17959699 21 9079111159536189830
-1813 80 17386001806034563525
-18222031 100 17385723591048910508
-193927 3 18272940379878086108
-19784866 240 18335708234554044653
-200 152 18273209777021969552
-20028762 73 18273211980704910766
-20261772 1 17917988391010230878
-20374829 77 18186799188713219643
-20403669 9 18412550898727195095
-20621476 21 17895486920419457387
-20645477 70 18410571778049951014
-21033650 10 16805881771512552045
-21150785 3 17458070365651336774
-21267235 1 18201722813309393398
-21279426 13 18336262354202197143
-21623969 137 18202283602177203998
-21682296 61 18200880577900472743
-221490 88 18411418402066914816
-2215653 11 18336817655072013551
-22393880 68 17968086474166606414
-22950370 63 18412547634667977529
-23402539 116 14996280288589716853
-23559900 14 18334850636875040525
-239999 70 18333729139620386674
-25122255 55 18408611348475170203
-26918003 58 18411978044426039341
-2838139 119 9367349202067660819
-2871803 45 18187362121054339722
-3004659 81 18113335318865516248
-3089732 80 18408608062719914651
-314194 84 18130781291470228053
-329604 57 18410296908558991708
-33382 64 18411703179335211354
-3421961 26 18342455997184857472
-4073 2 18261112980289642809
-4214541 1 18409165476877053981
-4325135 7 18113903801359424436
-465052 167 18273498970487298318
-5104073 3 18130219351282683680
-5283173 99 18260822653702398301
-5718773 13 18190737541028890194
-59682541 35 18201143418142532562
-59755656 215 18041274392439888539
-59755656 520 18119525428404057629
-636775 8 18269848541040508558
-7495541 125 18410012139643058388
-7970288 3 17614837419296672266
-8863177 126 18410856606921859811
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-14.98
-2.27
-0.86
-5.29
-0.34
--0.02
-9.04
-0.43
--0.58
-0.33
-0.49
--0.04
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-879.129
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969879.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969879.sdf
deleted file mode 100644
index 147a0560f97445a9ec31917849d44f74abf5ab11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969879.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-22282869
-  -OEChem-10052115183D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -3.4055   -2.1345   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8345   -2.1426   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0458    0.1411   -0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6354    0.6561   -0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4059   -0.8611    1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0950   -0.6917   -0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7144   -1.6279    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7074    0.6370    0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.1316    2.0545    0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6141    2.0614    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6560    0.0826   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5062    1.4802   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2683    2.5740    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6633   -0.0967    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8191   -1.0185   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9030    1.4957   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9519   -0.0695   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2461   -0.8676    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9064   -0.8498    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6034    0.5742   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4335   -1.5696    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9223    0.1727   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7924   -0.0183    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0325    2.7682   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7415    1.4725    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9364    3.0843    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3744   -0.9476   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6194    0.6456   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4659    2.1058   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5421    1.4748    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3072    1.8982    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7784    2.6805    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6152    3.5593    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6172    2.2898   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2003    0.8899   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0116    2.0294   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2722   -0.5304    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7874   -0.1800   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2451    1.2609   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9647   -1.1425   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1942   -2.1715    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7522    0.4250   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7550   -2.0574    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 18  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22282869
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-47
-119
-71
-101
-14
-50
-67
-133
-73
-76
-127
-40
-41
-102
-28
-89
-131
-42
-69
-77
-134
-75
-78
-92
-136
-24
-137
-46
-38
-84
-124
-105
-23
-29
-19
-79
-4
-107
-112
-44
-48
-110
-120
-57
-25
-104
-32
-109
-99
-59
-26
-51
-93
-95
-91
-90
-103
-7
-94
-49
-27
-125
-135
-9
-68
-83
-52
-34
-58
-56
-80
-22
-86
-39
-87
-72
-3
-106
-8
-60
-88
-30
-108
-53
-128
-130
-113
-15
-11
-132
-96
-45
-13
-21
-129
-36
-85
-100
-81
-1
-55
-98
-97
-16
-37
-63
-115
-20
-6
-35
-10
-62
-122
-12
-117
-43
-74
-64
-5
-65
-66
-111
-54
-126
-33
-18
-70
-31
-17
-82
-61
-114
-121
-116
-118
-123
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-11 0.3
-12 0.3
-14 0.41
-15 0.57
-16 0.37
-18 0.34
-19 0.11
-2 -0.68
-20 -0.15
-21 0.47
-22 -0.3
-3 -0.66
-39 0.15
-4 -0.84
-40 0.27
-41 0.15
-42 0.15
-43 0.4
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 6 cation
-1 6 donor
-3 4 5 14 cation
-3 5 7 21 cation
-5 6 17 19 20 22 rings
-6 3 8 9 10 11 12 rings
-6 5 7 14 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0154027500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3217
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 16987710204046600453
-11045515 52 17894348865275405117
-11370993 144 14979960267806040727
-11552529 35 13037745592135987741
-11578080 2 18118091780530412556
-11725454 13 14707765255164763092
-11796584 16 18409167719092439543
-12236239 1 18334581213407439332
-12553582 1 18201146741740616751
-12596602 18 18411139134634855148
-12616971 3 17822857455284772016
-12633257 1 17916881235058092235
-12714826 92 18412535497338280101
-12788726 201 18412267216358522299
-12824470 246 18334006177616390041
-13009979 54 18193265296427160186
-13103583 49 18126029233176959939
-13167823 11 18261111846275871167
-13583140 156 16987702499328731230
-13631057 29 18116722995911611074
-13760787 19 18261957345158959989
-13911987 19 16661512708446675158
-14251757 5 18337394954010855047
-14576447 43 18113898277572590926
-14787075 74 18124308569824020736
-15527383 91 14333414449593506290
-15537594 2 18334015029803034635
-15806764 133 16487253236321718608
-16752209 62 18270951371991499991
-17134984 74 17386281129507524115
-17138139 8 18116144661390993859
-17349148 13 17458622285933718920
-18222031 100 17703217508002399533
-200 152 17967818227673570541
-20281475 54 18261386690076180314
-20645477 70 16660360342872382130
-21033648 29 16128366031018427667
-21054139 6 18186801383563334010
-22950370 63 18343306989436106047
-2297311 6 17988936560372002501
-23557571 272 17489038067039020237
-23559900 14 17701827579276145748
-238078 22 18412548729715534209
-314173 85 17775280573717924905
-3411729 13 17629754836525152849
-351380 3 18410292540683143159
-465052 167 18128261275919530567
-474 4 18115314500785658708
-5104073 3 18060697273564975024
-602551 16 17989485221243763750
-6913067 236 16950555615006588612
-77492 1 18263086530805539312
-7970288 3 18201153351606219087
-8863177 126 18048040963492165483
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-10.88
-2.31
-1.52
-2.97
-0.42
--0.27
--6.48
-2.17
-2.38
--0.83
--1.34
-0.21
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-887.861
-
-> <PUBCHEM_SHAPE_VOLUME>
-228
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1969942.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1969942.sdf
deleted file mode 100644
index 22b8c19adae856c4df8f61e80030db2bba32e677..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1969942.sdf
+++ /dev/null
@@ -1,300 +0,0 @@
-49830424
-  -OEChem-10052120433D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -8.8557   -0.8475    0.2694 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5763    1.1305   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6295    1.9220    0.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7864   -1.0365    0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9251    1.6290    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0611   -0.6359    0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8080   -0.4245   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3700   -0.5818   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7713    0.8935    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5821   -0.1552   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3801    0.7972    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5987   -1.4939   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9926   -1.3763   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8158   -1.8355    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5387    0.5202   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4007   -0.8849    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4305   -1.9870    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1533    0.3687   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8923    0.3645   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7912   -0.0536   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3240   -0.0058    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4901   -0.7520    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4033    1.3607   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7355   -0.1316    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6488    1.9809   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8149    1.2347   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8073    1.6428    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1721   -2.4404   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5973   -2.2120   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4220   -2.7158    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9242    1.5084   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0118   -2.9681    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4214    1.2672   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3954    2.8490    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8242   -0.1276   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1149   -1.9794    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0864   -1.6331    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4427   -1.8174    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5490    2.0061   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7123    3.0449   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7848    1.7174   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830424
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-23
-11
-22
-24
-27
-17
-4
-25
-8
-20
-12
-15
-6
-26
-2
-10
-19
-7
-14
-16
-5
-3
-13
-18
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.15
-19 0.14
-2 -0.57
-20 0.69
-21 0.12
-22 -0.15
-23 -0.15
-24 0.19
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.37
-37 0.37
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-5 -0.71
-6 -0.55
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 3 5 9 10 19 rings
-6 21 22 23 24 25 26 rings
-6 7 9 10 11 12 13 rings
-6 8 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.5715
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.812
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186237342154904496
-10162869 55 16877943880204478023
-102385 1 15361395290992674953
-10299344 5 17489869336779470415
-10411042 1 17835804098320513574
-11315181 36 18273216379652637801
-11638347 137 16732977605793378786
-11719270 70 18272930484100246166
-11991303 11 16773787134603101605
-125118 31 18259989271069802972
-12838862 33 18335123302715350797
-13533116 47 13973694875913688950
-14170010 4 18334860528237165652
-14251764 18 17748544840313097171
-14251764 46 18334576849636218378
-14849402 71 18341896333108608777
-14856354 85 15841546389011092309
-14933364 13 18412545396905334501
-15183329 4 16128655245241238667
-15461852 350 17632286892488471573
-15510794 2 18408327687813968522
-1577012 14 18272362083674772103
-15840311 113 18040438819854040212
-15849732 13 18411983563469298413
-16120349 18 18340766030701564164
-16989713 51 17487891427437200511
-17093844 174 17894914023658939937
-1754911 235 18343297055677923861
-18335252 98 18342179968817307139
-18608769 82 18408884049308085013
-19611394 137 17896896528901710971
-20157964 124 18273498953671653126
-20281389 69 18186800253443213380
-21033648 29 18268136721414836512
-21130935 74 18115025204362226987
-21150785 3 17203327814450504911
-21792934 111 18341039737005083208
-22224240 67 17894067407256516787
-232437 2 18410857659267884182
-23569943 247 10302723569850551444
-23576562 1 15625360472111980793
-246663 6 11743839174918752861
-249057 3 16128369406767815264
-34797466 226 17775008972960686038
-395649 100 18335698412634518207
-4073 2 18187088385609320362
-4325135 7 18272933829715440381
-4340502 62 16153425039514300130
-444735 82 18335142033585330220
-5385378 56 17530960242357130178
-5758199 1 18186520994907179875
-59682541 35 18113903779852789857
-6201320 215 14346617338819421727
-636775 72 18337108948746000101
-6691757 9 15792023277247195169
-67123 10 18341894108810615767
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502
-27.86
-1.82
-0.66
-19.05
-0.1
-0.02
-9.37
--0.05
--0.71
--0.06
--0.19
--0.01
-1.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1120.6
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970006.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970006.sdf
deleted file mode 100644
index 879a372c77f0323dd4639973534b80d1a340b752..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970006.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-49830535
-  -OEChem-10052115183D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-   -2.7402    2.1961   -0.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8507    3.2401   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0481    2.0900    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2077    0.6701   -0.9057 N   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4952   -0.6899    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8394   -0.5192   -1.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1889    0.5119    1.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4844    0.6616    0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8175    1.7014    2.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8224   -1.0240    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6147   -0.4985   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5186   -0.3790    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8247   -0.2453    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2365   -2.1650    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8210   -1.1141   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7739   -0.5764   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0161    0.5402   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0610   -0.0927   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4430   -2.7806    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2354   -2.2552    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2822    2.3992   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7942   -1.3181   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0789   -1.2654   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4785    0.9129    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2100   -0.7322    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6462    0.7050    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2641   -1.2541   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6301   -2.5884    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4529   -0.7242   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5198    1.4302   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9689    0.3968   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3650   -0.3145   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7653   -3.6694    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1744   -2.7350   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7110    3.3547   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1004    2.4234   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9650    1.5946   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9662   -1.8364   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8225   -0.3151   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5186   -1.6921   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1067    1.9242    3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7664    2.0325    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 21  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830535
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-30
-40
-36
-119
-66
-107
-51
-29
-15
-89
-120
-52
-118
-54
-113
-90
-93
-25
-95
-116
-18
-43
-78
-111
-96
-12
-24
-58
-68
-117
-44
-86
-112
-84
-101
-85
-16
-76
-8
-42
-71
-62
-121
-65
-14
-55
-97
-88
-109
-49
-20
-13
-38
-63
-91
-11
-81
-34
-72
-87
-77
-108
-98
-75
-60
-73
-110
-35
-48
-69
-50
-100
-21
-17
-92
-80
-103
-57
-22
-74
-10
-41
-115
-61
-53
-67
-102
-28
-39
-64
-45
-104
-46
-82
-56
-47
-6
-70
-33
-122
-94
-59
-23
-32
-105
-4
-99
-37
-19
-31
-106
-26
-9
-5
-27
-2
-114
-83
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 1.33
-10 -0.14
-11 0.2
-12 0.51
-13 0.41
-14 -0.15
-15 -0.15
-17 0.36
-18 0.11
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.11
-22 -0.15
-23 -0.3
-24 0.72
-27 0.4
-28 0.15
-29 0.15
-3 -0.65
-33 0.15
-34 0.15
-38 0.15
-39 0.27
-4 -0.69
-40 0.15
-41 0.4
-42 0.4
-5 -0.87
-6 0.03
-7 -0.62
-8 -0.57
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 9 donor
-4 7 8 9 24 cation
-5 6 16 18 22 23 rings
-6 10 11 14 15 19 20 rings
-6 7 8 13 16 18 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.166
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.881
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18261107431160592101
-11049842 53 17896314710688278186
-11370993 144 17703243853163202603
-11796584 16 18262807242658746422
-12173636 292 18117267061352488685
-12236239 1 16226039037437607962
-12596599 1 18261117361024786380
-12788726 201 17676493890758739139
-13583140 156 17917715660549985854
-14468879 13 18130493155205041229
-14910302 57 18411985771046246894
-15806764 133 18272380779841205264
-15842332 3 16732698350713529066
-15961568 22 18045501074056566132
-16752209 62 17967532401969030787
-17349148 13 16877931772153503346
-1813 80 18120947350183183987
-192875 21 15864334891860107966
-20600515 1 17534613013210215219
-20645477 70 17418095399593365934
-20693207 138 18058747895410388878
-21033648 29 18201147832683149120
-21033650 10 18041576753868543800
-21065201 7 18335140890759486842
-21756936 100 16082240449002606430
-21864079 5 17531261542739101628
-22182313 1 18201998850171802592
-235170 7 18272933855701625822
-23557571 272 18410009970114842169
-23559900 14 18337107865753916590
-312423 11 16515685541710979618
-3268164 11 18260263075113343783
-341906 21 18114173151400877880
-46194498 28 18199200640714195212
-469060 322 17677063407975365521
-474 4 13912609419957583062
-4921388 177 18337119985834978423
-5281201 14 18201726167188325356
-57527585 21 18197763595685586093
-5895379 119 18114471093535539508
-6049 1 18272660055794361634
-621550 34 18059009630616816498
-6287921 2 17986390199101533732
-6913067 236 17914597587117804690
-7399639 24 18130217289292140618
-7615 1 16588298406342858426
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.13
-10.32
-2.88
-2.18
-6.64
-0.96
--0.17
--0.33
--1.44
--5.09
-0.31
-2.37
-0.21
-2.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-970.531
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970074.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970074.sdf
deleted file mode 100644
index 939f853eabac30aa77e5e25b408789459e10f626..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970074.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-49830380
-  -OEChem-10052115183D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    8.1260   -0.8791   -1.5317 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0666    0.2888    0.0429 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9708    1.2841   -1.5499 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5559   -0.2451    1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5312    2.3388    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6115    1.5467    0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7567   -0.3227   -0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0279   -0.1553   -0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6905    0.3520   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8098   -0.7188   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1225    0.2944    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3475    1.6727   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3872   -0.6176   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4963   -1.9448    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7815   -0.9448    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8408   -0.5896   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5524   -0.5470    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9123   -2.0547    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0793    2.4052   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6249   -0.4209   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4597   -0.4913   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1712   -0.4488    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2910   -0.0584    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7642   -0.2410    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6958    0.1195    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4512    0.0216   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3754   -0.0402    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7803    0.1374    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6201    0.0575    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9368    0.2014   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9286   -2.8751   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8505   -1.0501    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6792    3.3402    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4775   -0.6428   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9634   -0.5669    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3425   -3.0533    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5997    2.1614   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2443    3.4889   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3882    2.1923    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0476   -0.4702   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5941   -0.3984    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0796   -0.3081   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3894    0.0078   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0480   -0.1623   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5262   -0.0979    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7398    0.2124    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6871    0.0714    3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830380
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-26
-16
-31
-30
-18
-11
-34
-8
-15
-28
-17
-10
-14
-6
-32
-29
-12
-24
-33
-20
-4
-19
-22
-3
-21
-35
-5
-23
-2
-37
-9
-7
-36
-27
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.34
-11 0.29
-12 -0.33
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 0.12
-24 0.69
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 1.16
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-5 0.3
-6 -0.71
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-5 5 6 9 11 12 rings
-6 13 16 17 20 21 22 rings
-6 23 25 26 27 28 29 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-41
-
-> <PUBCHEM_CONFORMER_ID>
-02F859EC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.8435
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.853
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18202558488621146355
-10299344 5 17821726139445287522
-106641 1 16660370277395501273
-11315181 36 17749389283098422539
-12082328 90 18409729555942533799
-12089408 11 17967249797500037858
-12104220 1 17022904554209409981
-13835254 42 16009296610418092654
-13885169 127 18411139130023240223
-14251764 18 17530963592135649554
-14251764 46 16008746918459026739
-14849402 71 17676775365445741292
-14856354 85 18334857260231679719
-14933364 13 18343018895545384288
-15183329 4 17240479217262963874
-15301273 46 18202565077475258534
-15328684 2 17895742994337471000
-15419008 47 17846493729588191216
-15461852 350 18409453608936794963
-1577012 14 17894345562154630585
-15849732 13 17989487437225154124
-15980000 95 17313107453494132748
-16989713 51 17845365725901702119
-21521721 280 16660363693094585656
-21792961 116 17560805398538906714
-22224240 67 16370725941721554642
-23522609 53 17386588889246022445
-23559900 14 14907599255803876915
-249057 3 16272206414581493870
-2838139 119 14836403644569450411
-3092352 35 18113899373417343466
-335352 9 15554729997586461952
-34797466 226 17458345235253572190
-4073 2 18114187423504006243
-4339292 15 17774152535635528615
-445580 37 18342179942456757400
-45270241 37 18272377495356840676
-5758199 1 17603303752130114450
-58083652 198 16153428376635200757
-59682541 35 15430042066759532249
-6081469 158 17418379069725665056
-6691757 9 18260271859313410147
-9962374 69 15141248796636680039
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.77
-29.36
-1.59
-1.43
-32.91
-0.65
-0.15
-3.12
--0.43
--4.54
--0.1
-2.8
--0.09
-0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1264.726
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970083.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970083.sdf
deleted file mode 100644
index f77a778c839f9a9cc4be8b4a97fcb826132b1cf0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970083.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-11156716
-  -OEChem-10052115183D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-   -5.1545    0.0381   -1.8967 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0449    3.0996    0.1877 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1746   -2.8199    0.0663 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2384   -3.1414    0.9891 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4007   -3.0169   -1.1758 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5398   -0.5069   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7660   -0.0264    2.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4678    0.4740    2.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5503    1.6167   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8460    1.4235   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1393   -1.0611   -0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8836    0.2364    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9331    0.4750   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1557   -0.0192   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5260    0.7679   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2452   -0.2807    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7243    0.2244    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4892    0.3971   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5695   -0.5461    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1010    2.0897   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6027   -0.2732   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9752   -0.2678    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1893    1.3333   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2597    2.3731   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7580    0.0102   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4641    0.5004   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9634   -1.8508   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1594    0.9025    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6409    0.7141   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7240    0.1930   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2458   -2.0530   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6400   -0.9849    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3462   -0.4690   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2300    1.7727    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7288   -0.1221    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5238    1.2568    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8598   -2.4592   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0042    0.5319   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8133    2.9110   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9245   -1.3094   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7582   -0.4595    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5815    3.4088   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4131   -0.8491   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1972    1.5317    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2972   -2.6950    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6375    0.6709    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4074    0.4535    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7870    2.6037   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7782    2.4372   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4559    0.9737   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5991   -3.0512   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5529   -1.1951   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7439   -0.5046    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3713    1.9290    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7 17  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 49  1  0  0  0  0
- 11 30  2  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 22  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 26  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 34  2  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  1  0  0  0  0
- 33 52  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 53  1  0  0  0  0
- 36 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11156716
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-12
-8
-10
-9
-1
-16
-7
-11
-14
-5
-3
-13
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.55
-11 -0.62
-13 -0.05
-14 0.04
-15 0.05
-17 0.41
-18 -0.11
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.16
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.12
-29 0.69
-3 -0.34
-30 0.16
-31 0.16
-32 -0.14
-33 -0.15
-34 0.19
-35 -0.15
-36 -0.15
-37 1.16
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-48 0.37
-49 0.37
-5 -0.34
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.57
-7 -0.62
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 11 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 7 8 17 cation
-5 1 12 13 14 18 rings
-6 11 19 26 27 30 31 rings
-6 15 20 21 23 24 25 rings
-6 28 32 33 34 35 36 rings
-6 7 12 14 16 17 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00AA3CEC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.3957
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13973969800548743125
-10076449 9 16732978739760067125
-10168742 298 16370730309340006163
-10299344 5 17775284980565516780
-10369192 42 10880001238018542017
-10674148 151 17022900168974610265
-11408170 108 18409173195218277523
-12013929 2 18409163299908734349
-12082328 90 18409163295112782725
-12089408 11 18060422421886685497
-12539745 222 18131072593728491697
-12539765 74 10881395426788397104
-12643181 29 16733264647169043809
-12758862 11 16878226463140637929
-13553644 42 17750504079840176210
-13560911 43 16845576426070754104
-13811026 1 18113057133886553853
-14040221 310 14476956741964874633
-14040221 8 14490465370405750935
-14117953 113 16298384686790277119
-14118638 360 15792000147972787321
-14202775 3 18261115231918960747
-150020 25 17676487237769617802
-15065858 18 18408317809568048669
-15131766 46 17764585817653165461
-15198563 99 17023178289091214829
-15328684 2 17203337650522212922
-15392192 104 17346321509999906046
-15419008 91 17313369176496529788
-15510794 2 18040432188149805700
-17686467 74 12823292412950190495
-18603816 31 18271521018406240807
-19301679 30 18059581226882951004
-19841028 212 18409444782758208282
-20105231 36 18342745066829617430
-2026 5 18187362082685204730
-21102433 48 17917425467808380439
-212700 22 18333730242821139211
-21362267 20 18341329007312026287
-21362267 313 17775013327677839241
-21792961 116 17603861196199466021
-232437 2 18411418427709812983
-23522609 53 17774459286173204472
-23559900 14 16371577054580892109
-249057 3 15213301954163126653
-3092352 35 17275389824579990020
-3711267 37 8430325670888855439
-4017518 198 17458060496154822371
-437795 160 14764335073017198405
-4625314 4 18260829341087160829
-474113 269 18410573981194301845
-504579 68 13840273589026434862
-59521270 166 15140947458253643415
-59682541 35 13686300192875973821
-6126387 218 18412547596677955561
-6201320 215 18129385909202047897
-6691757 9 16200154335651080359
-9962374 69 18338229470851770876
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.42
-37.29
-2.42
-1.46
-15.75
-1.17
--0.61
-18.96
-0.72
-6.92
-0.22
--3.02
-0.06
-0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1568.515
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970104.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970104.sdf
deleted file mode 100644
index f5a5af6b4a86196a8500ee89004b5aab7c0fd208..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970104.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-136027064
-  -OEChem-10052115183D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -0.2977    1.2315    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3480   -0.8951    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8526    2.0254   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5096    2.0617    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1954    0.1593   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7391   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9066   -0.4251    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5351    1.6859   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9062   -0.4267   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8015    0.8665    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4560    0.4973    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3387   -1.5097    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0263   -0.8268    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9819   -1.8569    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7517    0.3555    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1666    0.7717    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2828   -0.0922    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3797    0.7621   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4924   -1.4814    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6999    0.3066   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8088   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8925   -1.0787   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4477   -0.0423    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8501   -1.5186    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9693   -0.1566    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6199    1.8484   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1370    2.1862   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1379    2.1875    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8500   -1.5203   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4469   -0.0454   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9688   -0.1580   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0582    1.9176    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0678   -2.3159   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6806   -2.8996    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2348    2.2411    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3543    2.9047   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6666   -2.1856    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5401    0.9919   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9884   -3.0313    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9044   -1.4761   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027064
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.03
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.23
-14 -0.15
-15 0.19
-16 0.29
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-3 0.3
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-5 0.14
-6 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 3 donor
-1 4 acceptor
-3 1 2 15 cation
-4 5 7 8 9 hydrophobe
-5 1 2 11 13 15 rings
-5 3 4 16 17 18 rings
-6 17 18 19 20 21 22 rings
-6 6 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.9515
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.869
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18270397312425274013
-10763959 59 17894906322076242789
-11089746 13 18201997746206984193
-11315181 36 17632579365800195593
-11405975 8 18340487862722681330
-12107183 9 17764594213758944696
-12166972 35 18412266155180457177
-12236239 1 17917991676412006141
-12403259 415 18113891650353884917
-12516196 113 17847057787885046232
-12788726 201 17632026264265177032
-12838862 33 18339061754136054210
-13167372 99 18272939276003387089
-13167823 11 18411979191140174318
-13533116 47 17989488490119992906
-13675066 3 18040720307192931947
-13862211 1 18342173375915595527
-14251764 18 18202004348099212763
-14341114 176 18410298012275928912
-15099037 51 18411417302106855271
-15183329 4 18411416202595097559
-15196674 1 18410575127613011715
-15788980 27 18335139804142946415
-17349148 13 17989209239551024693
-17844677 252 18335990817643094421
-17857418 61 18413668002524827242
-1813 80 16877943845285220324
-19141452 34 18411418440194216951
-19489759 90 15554450687004405747
-200 152 17988922275342281203
-20645477 70 18412826859324509406
-21033648 29 18040980857057964965
-21065198 57 18338517567950419144
-21130935 74 18059856164387018118
-21236236 1 18340486660844514353
-21267235 1 18339649949870454542
-21279426 13 18265614286531038821
-21859007 373 17970322880939608708
-220451 1 18131074856769359831
-221357 26 18408880720265669964
-2215653 11 18410853252684049870
-22224240 67 17203319015049394446
-23081809 10 17988644120786980853
-23402539 116 18131064927237709053
-23522609 53 18195277518153778509
-23536379 177 18341613702753104865
-23559900 14 18339919419849200632
-29717793 49 17989211438964579796
-300161 21 18341607144380254738
-3004659 81 18334295349633398478
-3014965 18 18261386707166787914
-335352 9 18410855447248574071
-350125 39 18410294670638684140
-3545911 37 18410575102296687200
-38695281 34 18272087163272102111
-4015057 19 18340198717594016257
-4073 2 18041284378270357850
-4214541 1 18410573976640839201
-46194498 28 17603588534817127940
-465052 167 18413394224435713278
-5104073 3 18339924925649069643
-542803 24 17275107231941110568
-59755656 215 18260265213901646382
-59755656 520 18187361043951692483
-633830 44 17531524394526230154
-7226269 152 17917714561497345921
-7495541 125 17274815908857545995
-77779 3 18409730702888354746
-9709674 26 18262804111094402674
-9995097 60 18410572872760261286
-9996256 80 18340770429418033715
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.83
-15.88
-1.9
-0.75
-2.2
-0.07
-0
--0.93
-0.01
--1.07
-0
-0.9
--0.08
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-970.135
-
-> <PUBCHEM_SHAPE_VOLUME>
-231
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970142.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970142.sdf
deleted file mode 100644
index 4c31bcc330e9372658b8caa70be015741113bbb0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970142.sdf
+++ /dev/null
@@ -1,422 +0,0 @@
-49830353
-  -OEChem-10052115183D
-
- 65 69  0     1  0  0  0  0  0999 V2000
-   -2.9149    1.1778    1.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8792    1.2701    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8446   -0.2364    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3749   -0.5670    0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0813   -0.5378    1.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3065   -2.6173   -1.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0112   -2.0846   -1.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0263    1.9938   -0.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9027    0.8418   -0.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1993    0.6678   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5296   -0.5755   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8318   -0.3091    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8843   -1.1897   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2222   -0.9342    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6268    0.4654    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8058   -0.3484   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.2963   -0.8010   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7907    0.5624   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3013   -1.7566   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2464    1.4687    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5469   -2.3224   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7650   -0.7628    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7302   -1.4420    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3048    1.0436    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6977    0.0201    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2544    1.1980   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5320    0.7492   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0683    0.1135    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6250    1.2914   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3867    3.3876   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9747    0.3605   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5035    0.3666   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0744   -0.2274    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6140    0.7548   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6784   -0.3188    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8994    0.4578   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9639   -0.6158    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4492   -0.5442    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7677   -0.4344   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3853   -0.8493   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8067    2.3648    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2948   -3.0670   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2619   -0.7952    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3808   -2.4332    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7500   -1.3048   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7750   -1.4310    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3513   -0.4796    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5607    1.6248   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7045   -0.3312    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9723    1.7889   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0990   -2.9478   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7965   -1.5068   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5131    1.7184   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1633    1.3187   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1565    3.5264    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4898    3.9482   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7527    3.7371   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1538    1.1688   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4914    1.2897   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8720   -0.6526    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7568    0.7672   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0889   -1.1485    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.1384   -0.6935    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4579   -1.4672    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.8258    0.2734    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 31  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 58  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 26  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 37  1  0  0  0  0
- 33 38  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 62  1  0  0  0  0
- 38 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 38 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830353
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-72
-64
-87
-93
-21
-78
-74
-76
-23
-66
-83
-30
-49
-68
-89
-65
-29
-42
-16
-46
-82
-44
-18
-55
-34
-11
-26
-75
-58
-94
-31
-80
-56
-81
-85
-77
-19
-52
-37
-12
-50
-8
-47
-14
-57
-53
-10
-90
-36
-15
-20
-84
-51
-62
-86
-5
-39
-27
-45
-73
-32
-79
-33
-60
-25
-22
-43
-71
-92
-54
-70
-67
-88
-95
-41
-13
-48
-6
-61
-35
-63
-17
-91
-3
-59
-7
-9
-4
-24
-28
-40
-69
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.08
-10 -0.55
-12 0.04
-13 0.05
-14 -0.05
-15 -0.05
-16 0.32
-17 -0.3
-18 0.05
-19 0.41
-2 -0.57
-20 -0.11
-21 0.16
-22 0.14
-24 0.57
-25 -0.15
-26 -0.15
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.3
-31 0.69
-32 0.12
-33 -0.14
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.14
-4 0.31
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.4
-52 0.4
-53 0.37
-54 0.37
-58 0.37
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-7 -0.9
-8 -0.73
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 19 cation
-5 1 11 12 15 20 rings
-5 4 5 14 17 22 rings
-6 18 25 26 27 28 29 rings
-6 32 33 34 35 36 37 rings
-6 6 11 12 13 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.5216
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.087
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 12175620685834690568
-10299344 5 18408885158084861158
-10674148 151 18408884057254422507
-11408170 108 18260829255953420698
-12082328 90 16732975419639369470
-12089408 11 18335985367418805662
-12144603 126 18186518804805966866
-12664476 115 16774076276755954536
-12741549 16 18131068239011734800
-12838862 33 17846778498698575118
-13947934 56 18337108961150080924
-14040221 8 18343872121550152624
-14251764 46 18186802491448079298
-14344974 52 9007049172364039374
-15061470 23 18259983782523630564
-15065858 18 16773798112945918502
-15274700 256 18272650147221161104
-15289351 153 17274823553968041697
-15320294 125 18410290342134687478
-15347591 1 18050288364804866053
-15392192 104 10519990353470725884
-16728433 110 17968096461506512076
-17686467 74 8142086438150329487
-20105231 36 16298105406035498394
-20609170 92 18270402673209357949
-21792934 111 16774076294210266664
-21792961 116 17676199178365410581
-21792965 68 17458337500365606685
-232437 2 17530682122060554746
-24771293 8 17203059512713705985
-3092352 35 17967535705985772251
-395649 100 14405176292922333069
-4017518 198 16773800311616162863
-44389302 135 18341888581932388034
-4874694 18 16917071070408734494
-54039377 194 17458343061498791814
-59521270 166 18409446969191564837
-6201320 215 18187922825452899181
-6673363 416 8142090870250915999
-6691757 9 17560810965476509351
-9663363 56 17561365080908510721
-9953998 17 17060058172950751870
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-739.27
-45.15
-2.02
-1.34
-61.97
-0.41
-0.06
-6.84
-10.58
--5.91
--0.73
-0.41
--0.14
--1.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1610.824
-
-> <PUBCHEM_SHAPE_VOLUME>
-405.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970189.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970189.sdf
deleted file mode 100644
index 0c9acdc8c120c330cc9017755dc42ec2e46a7ff8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970189.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-2813676
-  -OEChem-10052115183D
-
- 31 33  0     1  0  0  0  0  0999 V2000
-    2.5496    0.0564   -2.2973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6964   -0.3420    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9003    2.8687   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7567    1.9770    0.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7073   -2.6592    0.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3068   -3.7725   -0.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0915   -0.2395   -0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.9101    0.9478   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1665   -0.0498    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8210   -1.5288   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7848    2.3012   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1375    0.8243    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0255   -1.5312    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4051    0.0925   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0816   -0.0163    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2547    3.1104   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5579    0.2684    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2344    0.1594    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1980   -2.7685   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4724    0.3017    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0388   -0.2520   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1438    3.8507    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1384   -0.1303    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1402    3.1897   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5548    2.6571   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0975    4.1247   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5302    0.3809   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1686    0.1840    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3700    0.4382    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3334   -3.5801    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5975   -2.5580    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 19  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 20 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2813676
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-10 -0.07
-11 -0.33
-12 0.35
-13 0.18
-14 0.18
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 0.49
-2 -0.14
-20 -0.15
-22 0.27
-23 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.4
-31 0.4
-4 -0.71
-5 -0.9
-6 -0.56
-7 0.46
-8 -0.18
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 3 4 8 11 12 rings
-6 2 7 8 10 12 13 rings
-6 9 14 15 17 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-002AEEEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.06
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.638
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17910704001737786920
-11112241 14 16698317666492419946
-12553582 1 17978512258365352382
-12716301 132 18343014493488892186
-13140716 1 18266188412385035705
-13538477 17 18113330908076690528
-13583140 156 17626057093785688656
-14817 1 9405726972767282638
-15375462 175 18339094751494226150
-15852999 172 17902481849553159741
-16945 1 18409177601331996397
-19049666 15 17774451477394275106
-20600515 1 18124860511411739229
-21421861 104 16608568212297065067
-21524375 3 17980737377757266089
-22112679 90 18113903783752403932
-22149856 69 17615422359931457409
-2334 1 17978524353351395301
-23419403 2 16190802017966364879
-23526113 38 17631461064154911638
-23557571 272 18270410519951076908
-23598288 3 18114728417526054850
-23598294 1 18335703875193660292
-2748010 2 18341342106096108863
-34934 24 17618512424683064117
-350125 39 17834685889802318209
-427121 178 18055927497987959689
-5845 1 12782315602092618250
-7097593 13 17825086148501381426
-7364860 26 17550941494963198855
-77492 1 17603589642501841164
-81228 2 18125699408835369566
-90316 7 18114451284571675160
-90525 40 18334290929484335946
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-387.67
-4.58
-3.49
-1.68
-1.87
-0.63
--0.03
--0.1
--1.49
--2.73
-1.32
-1.7
-0.01
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-850.297
-
-> <PUBCHEM_SHAPE_VOLUME>
-211
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970203.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970203.sdf
deleted file mode 100644
index c901c59c09a1f1aba8593b7caee13e2903abb383..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970203.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-49830378
-  -OEChem-10052115183D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -7.3493   -1.5053    1.1682 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2202    0.9155    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3937    0.6869    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8693   -1.1845    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9487   -0.8470   -0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6995   -1.3720   -0.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4984    0.4179   -0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1127    2.1336   -1.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7524    2.1838   -1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0930   -0.3857    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0760    0.4170    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1799   -0.1781   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4127    1.7515    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5879   -0.1282   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4610   -1.2326   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3743   -0.7881   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1992    1.0916    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3505   -0.0965    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6695   -0.1584    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6071    1.1416    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3126   -1.3259   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6472   -1.4577    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9935    1.5757   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6800   -0.1566    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8552   -2.3552   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7068   -0.2033    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5315   -2.4018   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4339    3.1092    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8650   -0.7803   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6586   -0.3943   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2834    1.5271   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3604   -1.7790   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3125    1.6215    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5542    1.6544    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3567   -2.0100   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1407   -2.2185    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0767    0.7448    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4522   -3.2003   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0166   -1.7680   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2415    0.6680    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9902   -3.2828   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0673   -2.2223   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1316    3.8612    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7530    3.1563    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4320    3.3702    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2722   -1.3644    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7120   -1.4469   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6090   -0.0360   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1671    1.9945   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7409    3.0202   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8835    1.8064   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 30  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 31  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 31  2  0  0  0  0
-  9 23  1  0  0  0  0
-  9 50  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 18  1  0  0  0  0
- 11 23  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 24  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 36  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830378
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-23
-15
-11
-3
-21
-5
-7
-20
-8
-18
-9
-24
-10
-19
-4
-2
-17
-13
-22
-25
-6
-14
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.09
-12 0.12
-13 -0.14
-14 -0.14
-15 0.12
-16 -0.15
-17 -0.15
-18 0.3
-19 0.72
-2 -0.57
-20 -0.15
-21 0.12
-22 -0.11
-23 0.41
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 0.14
-3 -0.57
-30 0.69
-31 0.47
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.15
-41 0.15
-42 0.37
-49 0.15
-5 -0.55
-50 0.4
-51 0.4
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 9 cation
-1 9 donor
-3 7 8 31 cation
-5 1 10 11 18 22 rings
-6 12 13 14 16 17 20 rings
-6 15 21 24 25 26 27 rings
-6 7 8 11 18 23 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F859EA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.1535
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334575745940659595
-10299344 5 13901907795600143727
-10625338 131 18339634552070203912
-10669705 176 18343866614889830534
-10835480 77 18336264540720254861
-11135926 11 17561370565175877759
-11315181 36 18272654537663369107
-12013929 2 18261112933899986282
-12089408 11 16370445570889172250
-12838862 33 18130495388930822514
-14251764 46 18131636677136066563
-14344974 52 18412258459574177373
-14856354 85 13686294691397563497
-150020 25 18410572872945299792
-15183329 4 16487252162205094534
-15289351 153 18271243825358352090
-15301273 46 18186239520231090894
-15840311 113 18337113458360713292
-15849732 13 18409169926293874110
-16758388 162 18336818716308951874
-1754911 235 18131631179482742013
-17899979 19 18411702097278493489
-1818759 1 8502375550948416816
-18335252 114 17846778516796387496
-21150785 3 15698000730055550174
-21792934 111 18201994435958265976
-21792961 116 18201723916562236970
-23576562 1 18129088095382953917
-249057 3 14979951493135094210
-335352 9 18131637790423737038
-437795 83 18059293154863334761
-4403749 210 18337109064235123131
-44280117 145 18341332297519731679
-4625314 4 18342459261892609238
-5219985 9 14634868669415106006
-54039377 194 9511456732227221499
-6081469 158 18342177748714698164
-636775 72 18335419012137515725
-9689198 14 18334294284159795058
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-600.19
-34.63
-2.39
-1.06
-26.9
-0.79
-0.07
-14.09
--1.94
-0.2
--0.15
--1.09
-0.21
-4.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1304.055
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970217.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970217.sdf
deleted file mode 100644
index 684d1e068df80fcdc8542ae4cf7223160869741b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970217.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-49830483
-  -OEChem-10052120433D
-
- 48 50  0     1  0  0  0  0  0999 V2000
-    6.6274    1.2729    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8280   -2.7528    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6122   -1.1094   -0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1972    1.5549    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9841   -1.5624   -0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.9416   -0.4032   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1656   -2.6351   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7284   -1.1788    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6097   -1.7417    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8548   -0.0955    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9102    0.3579   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2957   -0.0988    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6270    0.4612    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8417   -1.9933    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8988    0.1755    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7366    0.9733    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1252   -1.4533    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1825    0.7155    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7919    1.4267   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3220    0.4896   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7051    1.7345   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2156    0.9789    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7493   -0.0477   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5926    1.0424   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4910    1.5098    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4999    2.3787    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1917   -2.0434    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3620   -0.3482   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8944   -2.2693   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2042   -2.9816   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5287   -3.5025   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8868   -0.6823    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2038    0.1369   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7306   -3.0518    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0597    0.8512    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9825   -2.1022    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2980    1.7746   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7660    2.0194   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3607    2.5776   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7068    0.9759    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4473    0.0640   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5308   -1.1163   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8345    0.4890   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1883    1.0955   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9942    1.9263    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1604    2.1999    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9434    3.3174    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1396    2.4737    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830483
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-96
-57
-15
-39
-80
-90
-47
-58
-63
-81
-45
-88
-7
-99
-65
-56
-18
-91
-53
-33
-67
-94
-92
-93
-24
-34
-85
-78
-100
-87
-5
-26
-50
-89
-82
-37
-61
-55
-59
-41
-17
-16
-95
-43
-70
-54
-36
-60
-73
-25
-75
-101
-79
-74
-14
-72
-10
-69
-4
-66
-48
-27
-22
-32
-52
-71
-83
-12
-13
-40
-76
-28
-21
-31
-9
-11
-30
-38
-42
-23
-44
-68
-84
-77
-46
-86
-19
-97
-62
-98
-35
-29
-49
-64
-6
-2
-8
-20
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-10 -0.15
-11 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.14
-24 0.16
-25 0.16
-26 0.28
-28 0.37
-3 -0.73
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-44 0.15
-45 0.15
-5 0.44
-6 -0.14
-8 0.09
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 4 13 20 22 24 25 rings
-6 6 10 11 16 19 21 rings
-6 8 12 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.1215
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16950572094500587061
-10319926 262 14851603241756549447
-10692045 39 16153702099058616378
-117089 54 9798598588006088940
-12236239 1 18130224844920134403
-12422481 6 16298383552481289071
-13668630 136 10375861975243945613
-13673619 4 9367351435920243970
-13685833 64 8718827587535459914
-13690498 29 16199571624315506551
-13955234 65 17897165719323526043
-14123256 34 9079123267223219976
-14211702 104 9366470718537988433
-14461889 52 17968388917664754707
-14528608 73 17561082501212406382
-14681490 219 17632576045733292177
-15183329 4 18408046216715552341
-15238133 3 18115311206756232284
-15348495 7 15936419977941681545
-15840311 113 18194133915351382917
-16994733 274 18060417993506638401
-18222031 100 11815892327718325914
-20567600 75 13182734810994656665
-20715895 44 18186520999191389732
-21033648 29 18187935014474502330
-21150785 3 16845569825185988877
-21298829 104 18342178873200083944
-21365058 113 12607396719781805027
-21585481 151 13479126870507613176
-21774942 28 17846504686719318584
-21792934 111 17531805745455518853
-21859007 373 17024011671612650094
-23081809 10 17774721953360751771
-23522609 53 16844747330564619163
-23559900 14 18263379035701858822
-24771750 20 18048610509987891253
-25269216 80 17274810403442774159
-2748736 6 18335982042734706492
-2767999 5 18407757044977559892
-2838139 119 18412258419922601900
-3004659 81 16987721182136516774
-312425 54 14490476425899723920
-3472631 163 18408328804040917262
-34797466 226 15985097531283421907
-3504750 166 11674878910148610387
-3680242 22 17968097508370171816
-4340502 62 16226054357833567867
-439807 62 12823306688477509844
-445580 126 18259698986750878744
-465052 167 8646772192684279248
-474113 269 11819278897611482713
-5104073 3 17023752376216008856
-5372103 7 16199289054386081304
-543368 44 18272369768077697849
-59682541 52 17203060595192982470
-6898599 12 18200597024344278767
-86090 222 13190612786175590800
-8863177 126 10591748905186755100
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-20.91
-2.47
-1.58
-1.46
-0.98
-0.57
--17.72
--0.93
-2.45
--0.42
--0.01
--0.26
-0.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1110.673
-
-> <PUBCHEM_SHAPE_VOLUME>
-281
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970290.sdf
deleted file mode 100644
index a78b689197ae11c1fe0310734174d3e7d7e4f1ce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970290.sdf
+++ /dev/null
@@ -1,441 +0,0 @@
-46945066
-  -OEChem-10052115183D
-
- 77 80  0     0  0  0  0  0  0999 V2000
-   -0.5923   -4.9402    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6664    3.2346   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5085   -0.6319    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7850   -0.8090   -0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6469   -3.3239   -0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7033    1.0272    0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9766   -2.8916   -0.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2229    2.2730    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4614    0.5836   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1101    0.3733   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2130    1.7477   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4259    0.9522   -2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4412   -0.6437   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0496    1.2982   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0206    0.6131   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8185   -1.6825    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4134   -2.9731   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2100   -3.2593   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6597   -2.1887    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7356   -3.5300   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0107   -2.2849   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9706   -3.2389    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2882   -2.2267    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2381   -3.7669    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4404   -3.7833    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5994   -3.2773    2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1120    2.2779    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0403   -2.2548    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2587   -2.6694   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1634    3.3096    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5410    3.0553    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4446    4.1438    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6837    4.6183    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0415    1.7446    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9441    5.4545    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5724    5.6887    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8223    3.8894    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4134    1.5103    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3019    2.5807    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2173    1.9007   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3118    1.5322    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6667    2.6930   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8545    1.8720   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9481    0.1543   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4337    1.1087   -3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0369   -1.5059   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5903   -0.9466   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4238   -0.4096   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0437    2.3173   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3911   -1.9226    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2979   -3.5757    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1264    0.3348    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1686   -4.3225   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2323   -2.6825   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3366   -1.7783   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4487   -4.3165    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6396   -3.9179   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2146   -2.1907   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1220   -1.2866   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1873   -1.8417    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6941   -1.9214   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9158   -4.5987    2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9641   -3.6997    3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7981   -2.4808    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1809   -1.8541    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4714   -1.4665    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3726   -2.0038   -3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1718   -2.5695   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1969   -3.6929   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5748    1.3512    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3698    4.8499    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4012    0.8678    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6205    6.3063    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1996    6.7074    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5352    4.7107    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7875    0.4934    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3697    2.3973    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 70  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 49  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 53  1  0  0  0  0
- 18 54  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 55  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 21 29  1  0  0  0  0
- 21 58  1  0  0  0  0
- 21 59  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 60  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 29 67  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  2  0  0  0  0
- 33 36  1  0  0  0  0
- 33 71  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 72  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 73  1  0  0  0  0
- 36 74  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 75  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 76  1  0  0  0  0
- 39 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46945066
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-114
-115
-4
-65
-41
-99
-56
-95
-25
-107
-105
-2
-112
-72
-30
-24
-37
-42
-57
-36
-44
-75
-27
-74
-109
-83
-29
-116
-106
-58
-50
-6
-48
-84
-63
-18
-53
-62
-61
-46
-104
-110
-12
-28
-93
-47
-64
-94
-51
-10
-71
-60
-23
-13
-17
-45
-7
-5
-90
-100
-49
-34
-11
-78
-79
-73
-77
-3
-101
-14
-96
-15
-108
-76
-80
-20
-69
-40
-39
-35
-97
-22
-113
-85
-43
-92
-31
-19
-103
-87
-8
-89
-26
-98
-16
-67
-59
-86
-111
-66
-68
-82
-9
-88
-33
-52
-21
-55
-102
-32
-38
-70
-91
-81
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 0.27
-18 0.3
-19 -0.15
-2 -0.57
-20 0.27
-21 0.27
-22 0.09
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 0.69
-3 0.59
-30 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.71
-49 0.15
-5 -0.81
-52 0.37
-55 0.15
-6 -0.49
-60 0.15
-61 0.37
-62 0.15
-63 0.15
-7 -0.73
-70 0.37
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 19 22 23 25 26 rings
-6 30 31 32 33 35 36 rings
-6 31 32 34 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02CC532A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-124.5231
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.972
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18335422404770477654
-10462674 296 17842268452769035591
-10675989 125 17835225028926581449
-11135926 11 18045504119056458132
-11204353 107 18410012130489518121
-11374522 363 17326326628571244693
-12788726 201 18410848893197655902
-13165053 182 16956500837850982532
-15250474 111 18120929504040239761
-15274700 256 18339923836151779468
-15320467 1 17546444939778519593
-15351339 4 18261658372338078571
-15400415 2 17907862794914816344
-15781502 409 18196949768122744990
-15927050 60 18196658397377879422
-18365409 1 18336281110398589532
-19311894 1 18267872868130421214
-21133410 62 17967808384416176115
-4066623 53 18198621236593492740
-437795 70 18200328730722263878
-6036956 94 18120651337074570445
-6176135 31 17547848560834757193
-6608658 132 18270951445228257015
-9980921 221 18191047740772536302
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.98
-16.41
-9.17
-1.81
-12.26
-4.52
--0.42
--1.23
--9.22
--13.56
-2.29
-0.93
--2.12
--5.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1624.589
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970314.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970314.sdf
deleted file mode 100644
index dbc9a708c848058e435d7bb4034a011396dc9f22..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970314.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-49830959
-  -OEChem-10052115183D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -2.3334   -2.8362    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5661   -0.0437   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0029   -1.6292   -0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2409   -3.0864   -0.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5876    0.2882    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5930    1.3376   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2258    0.0820   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4224   -1.0452    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0299    0.3898    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1914    1.4319   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0291   -0.9517    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4013    2.4726   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8163   -0.6631   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6344    1.5410    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2073   -0.5648   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0195   -2.3712    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7825    2.3463   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0254    1.6392    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8119    0.5865    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3101    1.0766   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2583    2.4151   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5409   -1.8657    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9592    3.4621   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3779   -1.5612   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0644    2.3730    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4224    3.2132   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4967    2.5323    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8947    0.6746    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3831    0.9163   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0113   -1.5574   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5662   -2.4643   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9961   -2.7160   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6589   -4.0106   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830959
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-7
-2
-3
-8
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.1
-16 0.54
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.62
-20 0.16
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.9
-30 0.4
-31 0.4
-32 0.37
-33 0.37
-4 -0.8
-7 0.31
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-6 2 6 7 12 17 20 rings
-6 5 6 7 8 10 11 rings
-6 9 13 14 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7282
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18267000891680918464
-10411042 1 17904482157879360403
-10608611 8 18341326777647992544
-10616163 171 18410856602911657726
-11405975 8 18410008836860511936
-11552529 35 17559116690360043363
-12173636 292 18336540500316048733
-12236239 1 17167863058829102696
-12390115 104 18198919028109263345
-12403259 415 18335980853108270141
-12500047 106 18410007711099240044
-12969540 114 18116131317370288453
-13140716 1 18120380010656862465
-13544592 145 18340773628899137428
-13583140 156 17845929757885570504
-138480 1 17257931499043329199
-14115302 16 18335149656961739964
-14178342 30 18187353372649004658
-14790565 3 18267873774442744113
-15042514 8 18335146444616294251
-15099037 51 18341613646971264532
-15196674 1 18411980247775969124
-15375358 24 18272368659522370420
-17492 89 18264210377982024930
-17804303 29 18410859841221903964
-18186145 218 18338509725472583580
-19141452 34 18128825320762694211
-19591789 44 18192147083994396307
-200 152 17203603761841534180
-20510252 161 18342174432404217281
-20602899 9 16415471658362180591
-20645477 56 18409166610305256424
-20645477 70 17561368344835411382
-20681677 76 18129092493387221264
-21033648 29 18264475222334201737
-21065198 57 18412543219647254136
-21065201 7 18335135406370722738
-21267235 1 18410301289103737269
-21279426 13 18052539863860058220
-21478907 32 18195805400284446287
-21521239 73 17988061323968793325
-21524375 3 18263363582055281005
-21859007 373 17608626363841568796
-221490 88 18340493369698812698
-22224240 67 18338807724216981289
-22943178 12 18343017830957990880
-23227448 37 18410852196000944724
-23402539 116 18341323440579502301
-23419403 2 17057794385624673379
-23557571 272 18340211902752984436
-23558518 356 17897167046736769656
-23559900 14 18342736300431554872
-3004659 81 18117849803111770182
-335352 9 18339642209927651582
-3545911 37 18341895203885150272
-3759504 43 17822010887540538027
-4214541 1 18411418406187782800
-495365 180 17560784534146815800
-5104073 3 18411696621590187432
-532947 4 17982736263990259023
-54173680 148 18263647427933177387
-559249 180 18263640659223390202
-59124914 9 17982172214804927697
-633830 44 18127964209768573133
-69090 78 18412821369876055653
-7364860 26 17690838961383955519
-7399639 24 17553750051788573544
-81228 2 18189889997503367633
-8809292 202 18410858763132105322
-9709674 26 18341894116915071916
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-9.29
-2.99
-0.8
-7.68
-1.54
--0.07
--1.63
-0.79
--2.88
--0.07
-0.05
-0.28
-1.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-875.318
-
-> <PUBCHEM_SHAPE_VOLUME>
-207.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970317.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970317.sdf
deleted file mode 100644
index 16caa294903fe5350a65b5b38d26e2d8425f4ee2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970317.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-49830359
-  -OEChem-10052115183D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-    4.2604   -1.8245    0.6180 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6171   -0.0307   -0.8218 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3436    0.2581    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8793    2.2711   -1.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6862    0.1262    0.9846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5418    1.9471   -1.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6947   -0.9451    0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5710   -0.6423   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8359   -0.3143   -0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9753    0.1843   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2671   -0.2362   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0055   -0.8262   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3775    0.5881   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5760   -0.7797   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8175    1.4629   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7070    0.1750    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5670   -1.9572    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1073    1.8268   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2450   -0.2901    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0145   -1.2235   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5188    0.8309    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4830   -0.9101   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1885   -0.6887   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6272   -0.2447    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3677   -1.1782   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8507    0.4312    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5660   -0.1848    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0907    0.0260    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2582   -0.1741   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1603    0.5625    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4954    0.1622   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3976    0.8990    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5652    0.6989    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0711   -2.8628    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9045    2.5356   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1782    0.0609    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6404   -1.6067   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3700    1.7167    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2230   -1.6772   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1931    0.1477    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7916   -1.5269   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4834    2.8755   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6956    1.4185   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9050   -0.9828   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0474   -0.4171    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6943    0.5980    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6630    1.3300    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8681   -0.6991   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2184   -0.5913   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3041    0.7476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4534    1.3169    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5286    0.9605    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 15  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 42  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 50  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 33  1  0  0  0  0
- 32 51  1  0  0  0  0
- 33 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830359
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-10
-20
-15
-24
-48
-21
-31
-26
-36
-18
-38
-42
-37
-7
-30
-5
-43
-12
-6
-22
-47
-11
-19
-8
-45
-41
-46
-17
-25
-29
-16
-40
-4
-3
-23
-34
-32
-39
-33
-13
-9
-28
-14
-27
-2
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-11 0.04
-12 -0.05
-13 0.05
-14 0.05
-15 0.41
-16 -0.05
-17 -0.11
-18 0.16
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.3
-22 0.14
-23 0.12
-24 -0.15
-25 -0.15
-26 0.26
-27 0.69
-28 0.12
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.19
-32 -0.15
-33 -0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.37
-48 0.37
-49 0.15
-5 0.31
-50 0.15
-51 0.15
-52 0.15
-6 -0.9
-7 -0.71
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 4 6 15 cation
-5 1 10 11 12 17 rings
-5 5 7 16 21 22 rings
-6 14 19 20 23 24 25 rings
-6 28 29 30 31 32 33 rings
-6 4 10 11 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.587
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18335978744890724935
-10533779 47 17749678397999215771
-10904742 90 17988924470160942247
-11135609 127 16271918372737269720
-11409948 35 15864335905957538194
-11443803 9 17704352169469069855
-11456790 92 18040154019702489889
-11607047 141 17489304128644598098
-12013929 2 14923937943327174157
-12089408 11 17561083588203304515
-12236239 1 18201717392918442470
-12539745 222 16081079342874533173
-12664476 115 18186796981095268189
-12741549 16 16877938339454028732
-14150022 121 17095518453686224797
-14251764 46 17131833166129163702
-14294032 229 17560798789486513221
-14344974 52 16056588898487352987
-15131766 46 16809003517368625044
-15183329 4 17704079495592063457
-15247644 1 14273738452012598001
-15301273 46 15863788404969753151
-15419008 145 18259982635108395293
-15419008 47 16732979830592057725
-15510794 2 16660364775674335611
-155225 1 17489588953098889121
-15840311 113 18131633400930555560
-16728433 281 13541365774486451099
-1818759 1 12035449437214520817
-19841028 212 11530747198406178432
-20105231 36 14129053712702683360
-20812841 46 18334572443769854408
-21057603 43 17916865713458527246
-21095086 128 13334731324283160216
-21150785 3 14405187266151777515
-21267235 1 13334735734602825486
-21360443 126 13110956553071751604
-21362267 20 14418139534560431113
-21362267 313 17345761759048442842
-21403212 168 18409448089619061118
-21591340 7 18202843270975817783
-21792934 111 18333726940882669108
-22956985 138 12758800484296268696
-24893992 56 17603870035194383371
-249057 3 18260269667946204111
-3092352 35 18273213102113095311
-3178227 256 17894630366722785194
-395649 100 17775278405519622783
-397830 11 17386585690449642193
-45377200 153 12973895826935948761
-4874694 18 18186519904761466723
-5028188 123 14549016582169996673
-54039377 194 12179847204216068123
-6081469 158 16877943832337079548
-67123 10 17132113541931843739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-639.94
-35.28
-1.56
-1.41
-42.87
-0.06
--0.05
-8.95
--11.5
--1.75
-0.28
--0.11
-0.36
--1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1418.11
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970340.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970340.sdf
deleted file mode 100644
index b70d6816a487fe77c5ff210a615220dfe8896343..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970340.sdf
+++ /dev/null
@@ -1,227 +0,0 @@
-49831015
-  -OEChem-10052115183D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    3.4345   -1.0170   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9456   -0.2319   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6123   -2.1317   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2515   -2.4003    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3772    0.7762    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3436   -0.2377    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0203    0.4511    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6750    0.1115   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8082    2.1082    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3729   -1.6452    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1379    1.4215   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1636    2.4223   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8167    0.2636   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5755    0.3248    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1683   -0.0501   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9270    0.0113    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7234   -0.1765    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0871    2.9218    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1896    1.6550   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4664    3.4650   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3939    0.3596   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9687    0.4672    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3592   -0.0871    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7749   -0.4205    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6862   -2.0276    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3012   -3.4144    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8517   -0.4419   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831015
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.02
-10 0.37
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 0.15
-19 0.15
-2 -0.53
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-27 0.45
-3 -0.41
-4 -0.88
-8 0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 4 donor
-3 3 4 10 cation
-5 1 3 6 8 10 rings
-6 5 6 8 9 11 12 rings
-6 7 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.5907
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.546
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410298051067810672
-11471102 20 18409449193367510324
-11582403 64 16815398259663022973
-11725454 13 17100827037089665813
-12236239 1 17775291568712961433
-12553582 1 18122353380298965810
-12596599 1 17989215827856991887
-13140716 1 18266461104180058288
-13296908 3 17821734939769921513
-13538477 17 17346601867899990801
-13862211 1 18410571748397123734
-14251717 144 18411416228238209758
-15219456 202 18040719190375048809
-15309172 13 18264497341388525457
-15375462 189 17917715725164113145
-16752209 62 16774070770528694421
-16945 1 18410299137694621000
-1813 80 17914074009635897478
-18186145 218 18341338876153854660
-18219364 16 18261396697170619033
-19049666 15 17822287925478525665
-19422 9 17775289360962556367
-200 152 18272365365330004917
-20201158 50 18187086117892331411
-20279233 1 17821445785433896577
-20361792 2 18269276772378984999
-204376 136 18121503711514354816
-20645477 70 18408879629496717311
-21639500 275 18339079396944003265
-21730867 7 18261679250163132376
-22112679 90 17346604066802070065
-2255824 54 18342183297184677668
-22802520 49 18040712511738145365
-232386 152 16702013184595338997
-2334 1 17762061334432827272
-23388829 49 18201159849484782448
-23402539 116 18269276751574496726
-23419403 2 14929791673902326930
-23557571 272 17095528430773601605
-23559900 14 16732978692198623010
-23598291 2 18060146409686466725
-23728640 28 15812836653497030803
-25 1 18336549416514823172
-2748010 2 18049737505263497720
-350125 39 17544770378953163744
-474 4 17628907121782044824
-581208 293 18412542136998906536
-6049 1 17676216775041886493
-633830 44 18056504930165258596
-7615 1 17918276441671646257
-77492 1 17775291568649677409
-81228 2 17472415448613446376
-8272917 22 18341061731068446809
-9981440 41 15978048798646464792
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-328.15
-6.26
-2.13
-1.17
-2.88
-0.33
-0.01
-0.12
--0.9
--2.45
--0.01
-1.61
--0.05
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-175.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970352.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970352.sdf
deleted file mode 100644
index b1ff3399125ef5e5e9c84c43a456fb587a3ba761..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970352.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-3335325
-  -OEChem-10052115183D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    6.7563   -1.6614    0.0005 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9629    3.4222   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9125   -1.3647   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8239   -3.3831   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5669   -0.7925    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1242    0.4021    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4838    0.0769    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3028   -1.8488   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5807   -1.3429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3328    1.7447    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6402    2.7737    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4337    1.1161    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9528   -0.9876    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0027    2.4484    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1488   -3.2608   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7060    2.0602   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7746   -2.1417   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2036    4.1076    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6271   -1.0824    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6268   -1.0823   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1105    3.3941   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1599    4.4135   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0084   -1.2765    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0081   -1.2765   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6988   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1691   -2.0519    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2886   -1.0329    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5016    0.9238    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2314   -3.4031    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2393   -3.7781    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2350   -3.7754   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5056    1.3399   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8927    4.9472   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0999   -1.0076    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0995   -1.0075   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1684    3.6411   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4809    5.4514   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5271   -1.3490    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5267   -1.3488   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6330    4.2210    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2396   -2.6805   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2390   -2.6808    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2654   -1.5245    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2184   -0.3843    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2189   -0.3839   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3335325
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.08
-12 -0.15
-13 -0.02
-14 0.08
-15 0.18
-16 -0.15
-17 0.81
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.08
-26 0.28
-28 0.15
-3 -0.43
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.45
-5 0.33
-6 -0.15
-8 -0.33
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 5 cation
-5 5 6 7 8 9 rings
-6 10 11 16 18 21 22 rings
-6 13 19 20 23 24 25 rings
-6 6 7 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0032E49D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.4915
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.709
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18124574420553890530
-10411042 1 18410575110454442915
-10967382 1 17906453586242854853
-1100329 8 18338801117760902297
-11578080 2 17387665367264532476
-12166972 35 17822012008447978966
-12236239 1 17749108851440575242
-12553582 1 18409730660145007779
-12741549 16 17417807314899449042
-12788726 201 18262249849764972946
-13009979 54 17752463392665925514
-13140716 1 18412542076685203017
-138480 1 15024149218966277280
-13911987 19 17901656073255736429
-14117953 113 18343019974331639143
-15042514 8 18266175028776512562
-15420108 30 17554035928964148886
-15475509 8 17985576414668324391
-15927050 60 17691128553406218302
-16087824 20 18266177224507536397
-16112460 7 18341629130908999201
-17492 89 17979354493284695503
-19591789 44 18410862036134951373
-20028762 73 18201719566098522151
-20101258 96 18409739456216385698
-20642791 105 18042678416763186908
-20642791 35 18195252332870827404
-20739085 24 18192174761481037849
-20905425 154 18269002058150686684
-21033648 29 17560501933403799474
-21133665 82 17401774511543950852
-21304303 172 18271530801528837753
-21421861 104 18189887802363896001
-21796203 349 17975456556658838953
-22149856 69 16970000164617976585
-22182313 1 18265594615565323461
-2334 1 18338515351837283393
-23352939 185 18271818959622165784
-23366157 5 17899975224902966487
-23419403 2 17971445602606783318
-23557571 272 18271808974124213886
-23559900 14 18267580384909528659
-24771293 8 18129370660895963066
-335352 9 18410291407212424471
-3380486 145 18121519967770106089
-350125 39 18410294730968608409
-469060 322 18339936912981901059
-484989 97 18334851719823776677
-5104073 3 18192439782723660667
-59755656 215 18193842776112674660
-7808743 9 18194120708205167352
-8863177 126 17752218438028468643
-9981440 41 17399515624368666696
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.99
-10.58
-5.4
-0.84
-4.71
-6.03
-0
--10.36
-0
--2.81
-0
-0.81
--0.23
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1194.169
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970369.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970369.sdf
deleted file mode 100644
index e0b518857e19434cfee39d7bd3605e8e3d574069..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970369.sdf
+++ /dev/null
@@ -1,506 +0,0 @@
-49830477
-  -OEChem-10052115183D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-    4.0961    0.7783    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7381   -2.2488    1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2018   -1.9952   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0894   -0.7309   -0.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1319    1.8140    1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1104   -2.4519   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3239    1.4539    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1124    0.4019   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2252    0.5140   -0.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.6795    1.5442   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5484   -0.8513   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1494    1.5740   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5762    0.1745   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0805    1.0308    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3091   -1.4895    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8484   -1.3734    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0643   -0.2190    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2163   -0.6641    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5114   -0.0484    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6476   -0.8281   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9067   -0.2055   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9887    1.1566    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6224    1.3178    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8688    1.9519    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2467   -0.6058   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2971    0.3750   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0562    2.5486   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0451    1.2900   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8531   -1.3214   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8567   -1.5228    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7691    2.0042   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8131    2.2263   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4889    0.2136   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8989   -0.2332   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1427    2.2233    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9277    2.0187    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3904    0.7840    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5924   -1.8921   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7432    1.9283    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9573    3.0128    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6269   -1.5912   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7625    2.3547    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830477
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-191
-68
-54
-81
-151
-171
-165
-86
-47
-132
-93
-53
-97
-146
-179
-109
-230
-79
-194
-16
-83
-214
-217
-172
-105
-70
-29
-94
-190
-57
-50
-174
-186
-118
-157
-229
-42
-119
-219
-107
-17
-67
-5
-77
-170
-183
-56
-228
-182
-9
-37
-30
-75
-134
-127
-33
-122
-25
-26
-152
-103
-224
-164
-80
-130
-31
-158
-227
-24
-44
-38
-62
-177
-22
-120
-13
-58
-124
-169
-113
-100
-236
-136
-141
-209
-216
-192
-187
-35
-96
-11
-92
-235
-69
-121
-147
-95
-212
-108
-8
-28
-23
-195
-48
-15
-46
-137
-180
-176
-220
-84
-128
-154
-12
-125
-27
-131
-145
-102
-72
-51
-71
-155
-140
-166
-181
-59
-99
-149
-213
-21
-117
-210
-215
-205
-4
-139
-52
-19
-207
-193
-115
-221
-201
-167
-110
-231
-6
-189
-76
-206
-232
-112
-87
-202
-144
-20
-43
-2
-184
-168
-66
-45
-153
-104
-188
-163
-225
-49
-200
-126
-148
-185
-234
-106
-64
-41
-89
-218
-211
-91
-135
-10
-161
-116
-65
-173
-39
-156
-90
-7
-78
-40
-159
-36
-204
-199
-160
-101
-123
-61
-111
-74
-223
-142
-233
-34
-222
-114
-60
-55
-226
-162
-175
-133
-63
-73
-18
-3
-178
-85
-14
-88
-82
-143
-32
-203
-198
-98
-208
-138
-150
-129
-197
-196
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-11 0.3
-13 0.3
-14 0.57
-15 0.72
-16 0.2
-17 -0.15
-18 0.09
-19 0.05
-2 -0.57
-20 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.14
-3 -0.02
-35 0.37
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.66
-40 0.15
-41 0.15
-42 0.27
-5 -0.8
-6 -0.41
-7 0.3
-8 -0.71
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-5 3 6 16 17 18 rings
-5 7 8 21 22 25 rings
-6 19 20 21 22 23 24 rings
-6 4 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.0878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.841
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18408606942355416431
-10670039 82 18338529538552320292
-10688039 33 15864066559641540788
-11646440 116 18272662267460465481
-11796584 16 8502367832655010333
-12107183 9 17541940884631428001
-12166972 35 18336830801645438816
-12236239 1 18410294688245646111
-12403259 118 18042128806936235451
-12633257 1 16515686671498153946
-13402501 40 18131064965671245760
-13533116 47 15719665481336265152
-13617811 41 18408879655694555233
-13685833 64 9583516525451837749
-14211702 104 9294701209473637673
-14347332 77 11743849036285471291
-14420673 8 8646773309265571289
-14461889 52 18113625620464790395
-14528608 73 18413109450739203991
-14739800 52 18342725322167995504
-14767858 380 18340762724404759463
-15183329 4 18261116279167846301
-15348495 7 14057013757884566573
-15510800 12 12685906192865787760
-173720 79 18260542338023491914
-19377110 9 18187368757301292147
-20511986 3 18261944168673893799
-21033648 29 18058719343131865352
-21150785 3 16702016500658290309
-21298829 104 18336271171480737109
-21315764 268 18410568466546373876
-21475661 188 17987223616652868400
-221357 26 17346600755271534832
-22149856 69 18268731475764849163
-22950370 63 10303813163939033799
-23016692 55 10015868690859581440
-23559900 14 18338808840407473934
-245318 6 17533241853169461237
-2916195 48 18272930539717828568
-3004659 81 18341898429178866230
-335352 9 18261682502387429366
-3472631 163 18200592613713181724
-34797466 226 16988566813957206845
-3680242 22 18187364307535734256
-4325135 7 18410013222043226607
-46194498 28 15052009061482255936
-465052 167 9079116661305042848
-474 4 18040723566756832362
-5104073 3 18262805056187324251
-513532 50 18201167564095366294
-5372103 7 16055737937197603872
-53794403 172 18196932390744054968
-653340 110 18191021201490047732
-67856867 119 18265048033774705715
-8509985 295 18040152933576566508
-8863177 126 11815028189600488533
-960060 61 13758356674237732282
-9981440 41 18334019393363291947
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.98
-16.81
-2.14
-1.18
-11.81
-0.4
--0.04
--7.81
-0.67
--0.81
-0.19
--2.13
--0.42
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1042.232
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970522.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970522.sdf
deleted file mode 100644
index 29d55a81dd239dc4444a7c1ec67c8ec45426ba56..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970522.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-135435475
-  -OEChem-10052115183D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    0.1364   -0.4474    0.5843 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2437   -1.4413   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3075   -0.5269    1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1416    2.5352   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1396    0.7739   -0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7259   -1.1143    0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6766    0.9488   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1841    0.9532   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4046    1.4685   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3629   -0.0081   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2105    1.4073    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5829   -0.5068   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0774    1.5389   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8528   -0.3080    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1168   -0.0481    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4306    0.9090    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0685   -0.8330    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8202   -0.0010    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6472   -1.3859   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1506    0.2780    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9777   -1.1071   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7295   -0.2751   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9472   -2.8099   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4906    2.3605   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9543   -0.3703   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6877    2.1534    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8351    1.2750    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0841    1.0321   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3784    0.4344    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0698   -2.0356   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7359    0.9259    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4283   -1.5377   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7654   -0.0579   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5180   -0.0968    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8907   -3.0192   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1937   -3.0596    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5557   -3.4304   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  3  0  0  0
-  8 13  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 15  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135435475
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.24
-10 -0.15
-11 -0.15
-12 0.08
-13 0.62
-14 0.65
-15 0.08
-16 -0.15
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.28
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.45
-4 -0.57
-5 -0.49
-6 -0.63
-7 0.03
-8 0.12
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 1 5 8 13 14 rings
-6 17 18 19 20 21 22 rings
-6 7 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081294D300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.149
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15482670203834266609
-10447042 23 17022896827320586706
-10803635 8 14851606583277854217
-11045977 3 17561073718157156841
-11089746 13 8358253735606258326
-11315181 36 18130785672811675481
-11315621 136 18042968877096869255
-12236239 1 18343022194122705892
-12516196 113 18260550009135918640
-12596602 18 17775283867799631442
-12616971 3 18335428997587578581
-12730499 353 18201152171280788194
-13009979 54 18342184405544767809
-13685833 64 17748834020535165553
-13782708 43 18267582404493911886
-13862211 1 17894630336220125448
-1420 363 18335140877958708106
-14251732 16 18131346453664018634
-14251764 30 18200876176181070302
-14341114 176 17489870419026859192
-14767858 380 17604160272263093510
-14849402 71 17987230209375420776
-14933364 13 17275385404668213160
-15348495 7 17418088840740390306
-15461852 350 16558743504425491325
-15537594 2 18261391122409174595
-15716309 27 18410294692144825098
-15880784 105 18202565102728123947
-17780758 139 18060138748076519459
-17844677 252 17346881143821849736
-17857418 61 18333447651120516007
-1813 80 18261404299231357796
-18222031 100 18259979366917058836
-19784866 170 14333410034251269905
-200 152 17967249780631489409
-20028762 73 18411979199825587366
-20281389 69 13614514156218513706
-21150785 3 15936699232783965694
-21267235 1 18187654591163054776
-21315759 148 17632298969198211078
-23081809 10 17458907033786265648
-23402539 116 17894630309960035849
-23522609 53 18193586439759297996
-23559900 14 15502376763777110053
-24771293 8 18335137635791922508
-249057 3 18333446535468652269
-2767999 5 10664098939363546170
-2838139 119 8214142958119151567
-312425 54 17988926634708083578
-314194 84 18113336397113453874
-351380 3 18260269629164690139
-3737641 26 18197219140098301686
-38695281 34 8646771097183724008
-4340502 62 17060340708810667862
-4938544 92 18271528581474396633
-5104073 3 17702672197727602577
-633830 44 9871453332056955792
-9862886 166 16009041595722074841
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.61
-17.31
-1.94
-1.36
-7.53
-0.54
--0.05
-7.19
--2.87
--1.94
-0.78
--0.27
--0.32
--0.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-966.829
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970709.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970709.sdf
deleted file mode 100644
index 88edfcb0507d42a1e8cb17023fb27164da9246a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970709.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-24768216
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -6.4409    2.4423    1.3332 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1548   -0.1824   -1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8007   -1.4107    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3684   -1.8271   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7945    0.8636    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7711    1.7917   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7776    0.6755   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6283    0.1587    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0862   -0.8770    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4795    0.1532   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5783   -1.6786   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2561   -0.8679    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5169   -0.6776   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9609   -1.3775    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5427    1.6741   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2242   -1.0521   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4730   -1.0925    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4323    0.6672   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3447   -0.1625    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3040    1.5972   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2602    1.1823    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8577    0.5872   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3223   -1.3871   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0536   -2.6642   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9370   -1.2552    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6443   -2.1782    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5769   -2.1555    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3599   -2.5117    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2541    2.3209   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6433    0.7604    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5475   -2.1371    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6951    1.0045   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0837   -0.5022    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2254    2.6413   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24768216
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-24
-11
-26
-20
-31
-1
-23
-6
-27
-18
-32
-3
-21
-22
-36
-34
-29
-10
-7
-30
-25
-33
-14
-35
-8
-17
-28
-12
-19
-9
-13
-5
-16
-4
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.11
-10 -0.15
-11 0.44
-12 -0.15
-13 -0.14
-14 -0.15
-15 0.14
-16 0.69
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.11
-22 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-29 0.15
-3 -0.55
-30 0.27
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.73
-5 0.3
-6 -0.71
-8 -0.15
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 5 6 7 8 15 rings
-6 13 17 18 19 20 21 rings
-6 7 8 9 10 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0179EED800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.4542
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.81
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334585616529750065
-10354089 29 18040152933549828798
-105312 117 17203606003956706415
-10670039 82 17417543423033661352
-10912923 1 18334845151895945954
-11796584 16 17346601907172349838
-12107183 9 17901372403608265915
-12166972 35 10663807582094297451
-12236239 1 18410571803793523978
-12390115 104 17988933258359796539
-12555020 224 12679467507790019036
-12596602 18 17967814942529764617
-12616971 3 18334002887629522618
-12892183 10 17313384470668646351
-13167372 99 18411136927010959680
-13398642 44 16663195068337691732
-13668630 136 8430320147127779248
-13785724 45 17904757779085023138
-14251764 75 16881060003584727796
-14341114 176 17822293457148203703
-14341114 328 18334011692317565947
-14347332 77 8718824280737650755
-14848160 23 12107785233031231717
-14848178 5 11241965984213522257
-14849402 71 17896322600949558236
-15183329 4 13254801213514707813
-15188451 53 12468637252954952241
-15238133 3 18201993327054824306
-15519825 34 16951148278097704497
-1601671 61 18130785676911457332
-17349148 13 8574434269935395462
-18785283 64 15575573490552757766
-19377110 9 17895201047121752899
-20281389 69 18202280316289475315
-20374829 77 11097857393819317151
-21033648 29 16702012114900861466
-21065198 48 18333725832147909155
-21302155 148 18340209588056385785
-21637258 2 12396592849294346881
-22061861 79 13398632753202171760
-22393880 68 14476951294553009711
-23198884 109 13830133876200414001
-23559900 14 17917152680658939630
-25122255 55 11458691782106034456
-270888 7 18130229238556062705
-2748736 6 18128252290895731785
-2838139 119 17489295344575842489
-29717793 49 10231765504403204066
-312425 54 16588030070109158081
-3663271 9 18186240636795825571
-38570 142 17532960361766813596
-5104073 3 17823124778782105778
-542803 24 18412823611933490566
-5718773 13 11819574666108083305
-57724786 102 18198062474243630607
-633830 44 18410852131560935927
-636775 72 18054222409221041464
-7062679 6 18343023293818885073
-76465 3 8142082061520255415
-7808743 9 18272369772177310783
-7970288 3 10953748815471907025
-960060 61 13110963149887888082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-412.32
-16.81
-2.16
-1.33
-2.81
-0.54
--0.15
-11.15
--4.57
-1.51
--0.04
--0.1
--0.03
--2.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-883.991
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970735.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970735.sdf
deleted file mode 100644
index 2a7d4cce6b3d001fc4e8dbf2e3b8534f3344e7fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970735.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-49830860
-  -OEChem-10052115183D
-
- 31 31  0     0  0  0  0  0  0999 V2000
-    1.3880    1.3690    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1921    1.0512    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5360    0.0966    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5103   -1.2046    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7274   -3.4512   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1989   -0.8120    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5034    2.4809    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3234    3.7616   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8156    0.1233    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6139   -1.0093    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9843   -2.2491   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1124   -1.1264   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4046   -2.3174   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4415    4.9973    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4308   -0.1521    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0416   -0.9004    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8519   -0.6573   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1201    2.4617    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1406    2.4514   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0011    3.7777    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9662    3.7739   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9134   -3.2771   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2173    5.0203   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1806    5.0242    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0566    5.9024   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8957   -2.1469   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2434   -4.3396   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7379   -3.4364   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0264   -1.2844    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0339   -1.2401   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5457    0.1876    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 16  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830860
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-19
-21
-25
-27
-7
-17
-20
-22
-24
-23
-12
-18
-4
-16
-28
-26
-10
-29
-14
-6
-8
-15
-5
-11
-3
-9
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.36
-10 0.07
-11 0.1
-12 0.43
-13 -0.15
-15 0.57
-16 0.48
-17 0.06
-2 -0.57
-22 0.15
-26 0.37
-27 0.4
-28 0.4
-3 -0.62
-4 -0.55
-5 -0.9
-6 -0.56
-7 0.28
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 14 hydrophobe
-1 2 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 3 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BCC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.642
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410573976635681382
-116883 192 17692531113589104903
-12173636 292 16897925566318122564
-12954195 1 17766575560168199158
-13132413 78 18341895143201499373
-13140716 1 18192434297348627731
-13380536 55 17620469546790752678
-138480 1 18410856564315065185
-14648413 74 18192995048056877090
-15490181 7 17616831262898746790
-15490181 8 17691390228704714674
-16945 1 18410856581284061219
-17134986 127 18049725418851370373
-18785283 64 18191877927295289593
-193761 8 17834394897114970914
-20671657 1 18266745868722045725
-21197605 99 17115523840284762161
-21524375 3 17407969146140296476
-2255824 54 18340206405210715231
-23402539 116 18272079470953727494
-23558518 356 17396131808582742042
-266924 87 18122628249953280342
-2748010 2 17975419323439727319
-3071541 12 18194965372936107924
-350125 39 17976830009721856379
-5939293 188 18410853304218116020
-68521 5 18266744584785085652
-7364860 26 18339080518030746237
-81228 2 17973174924123445736
-84936 182 17984704678014952425
-9981440 41 17330263382361164153
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-318.19
-5.89
-5.22
-0.58
-6.61
-5.73
-0
-0.23
-0
--5.18
-0.01
-0
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-651.03
-
-> <PUBCHEM_SHAPE_VOLUME>
-181.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970806.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970806.sdf
deleted file mode 100644
index 6dd70b245459a7de45fd83aa8694437800c8f14a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970806.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-135654401
-  -OEChem-10052120433D
-
- 36 40  0     0  0  0  0  0  0999 V2000
-    3.9327    1.3945   -0.0043 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3874    3.9400   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3714    1.6721   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6661    2.7870   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6971   -0.5102    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7127    1.5525   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5488   -0.2042    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4894   -0.7667   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1516   -2.2259    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3622   -3.0986   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6359   -2.6381    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8044   -0.3163    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0143   -1.1975   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5994    0.3358   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2568    1.5385   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2180    0.4269   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2762    2.9144   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8538    0.2225    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1403   -0.4146    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2541   -1.8004    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3077    0.3318    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5139   -2.3890    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6197   -1.5542    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8058   -2.4916    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3314   -2.4378   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5303   -3.0550   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1472   -4.1439   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4677   -3.3091    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4761   -2.7049    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4463   -1.1879   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7797   -0.8296    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2637    3.6071   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3797   -2.4460    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3059    1.4178    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6269   -3.4671    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6245   -1.9636    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135654401
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-12 -0.14
-13 0.18
-15 0.1
-16 0.19
-17 0.64
-18 0.46
-19 0.05
-2 -0.57
-20 -0.15
-21 0.16
-22 -0.15
-23 0.16
-3 0.56
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.49
-5 -0.57
-6 -0.71
-7 -0.62
-8 -0.18
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 4 donor
-1 7 acceptor
-3 5 6 18 cation
-5 1 8 12 14 15 rings
-5 3 5 6 16 18 rings
-6 3 4 14 15 16 17 rings
-6 7 19 20 21 22 23 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0815EC0100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.4245
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.955
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410575042093610338
-10622 236 17700672216042275215
-10906281 52 18188787165829325416
-10967382 1 18338799034901678028
-1100329 8 17907857654550242388
-11045515 52 18114463370588515069
-11963148 33 18335975484826762394
-12107183 9 18269848523617403057
-12553582 1 18340474621607877366
-12788726 201 18189614930174745018
-13004483 165 18340197501527323739
-13140716 1 18270118989838722024
-13533116 47 18268711783181469259
-13544653 18 18334301958775794203
-138480 1 18410856607059009828
-13955234 65 18053667163989900321
-14117953 113 18200313213068928535
-14767858 380 18262253196155933310
-14790565 3 17760934343557455500
-14863182 85 18337113483702774870
-14866123 147 17907861704487936689
-15042514 8 18195528078029082984
-15196674 1 18410574006885107755
-15250474 111 18056752355116163135
-15352361 1 18410573959429522891
-15475509 84 17845943935298848249
-15927050 60 17765434640765665604
-16087824 20 18193840332788447077
-17492 89 18194681467583433822
-19141452 34 18196378004854597361
-20028762 73 18272646853008086494
-20645477 70 18262233421150588155
-21033650 10 16588581985769336877
-21065198 57 18338517577363305931
-21250096 35 18411418410313925543
-21267235 1 18411707564813597734
-21279426 13 18262794069734833653
-21478907 32 18337953381073154081
-221490 88 18263368151763652427
-22950370 63 18410296904132168523
-23559900 14 18338791338436432313
-239999 70 18202009858605596502
-2871803 45 18261109656074873066
-3004659 81 18113899347267542782
-314173 41 18411144657530157775
-314194 84 18340488984115619507
-335352 9 18410573947404256597
-33824 294 18338796827225139002
-3421961 26 18412260670443293040
-3882209 13 17180771114755011523
-4073 2 18115029743984182251
-4214541 1 18410575076780006561
-46194498 28 17531525507276266437
-463206 1 18336548316871885258
-465052 167 18343588451232847406
-5104073 3 18343582923525041705
-5283173 99 18042677313268185605
-5309563 4 18411981347303583670
-59755656 215 18408889568525676950
-6443956 14 18408324405851721332
-7164475 11 18335143038364733532
-7970288 3 18337668612031302370
-8863177 126 17896898736273061539
-9709674 26 18190745426250969091
-9981440 41 17257647249802680193
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.4
-11.28
-3.81
-0.61
-9.17
-1.44
-0
--8.86
--0.21
--2.18
-0.05
--0.09
--0.07
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1002.953
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970873.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970873.sdf
deleted file mode 100644
index de7d856356a55b6db8ac43a5ede3b721bb39b3aa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970873.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-49830568
-  -OEChem-10052115183D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -0.9219   -2.7798    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4613    1.3407    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9960   -1.6415   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8526    0.8646    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2544   -0.4716    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7190    0.7384    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9631   -0.6289   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6438   -0.7592   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3765   -1.6688    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6135    0.2428   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8608    1.8658    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2198    1.5655   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8359    1.6111    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2983   -1.0934   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1491    1.1444   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3818   -0.2184   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0612   -0.1116   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5132    2.3566    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9986   -1.7892   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5767    2.9182    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3918   -2.5801   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9472    2.3718   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6798    2.6895    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5085   -2.1623   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9785    1.8446   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3965   -0.6036   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3740   -0.4028   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2597   -0.9413    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6832    0.7298    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4 11  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 14  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830568
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.14
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.14
-18 0.4
-19 0.15
-2 -0.6
-20 0.15
-21 0.37
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.55
-4 0.1
-5 0.09
-6 0.1
-7 0.12
-8 -0.15
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-6 4 5 8 10 11 12 rings
-6 6 7 13 14 15 16 rings
-7 2 3 4 5 6 7 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.2403
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.533
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16393243583867101711
-10608611 8 18340484564615286568
-10616163 171 18267589181355907326
-10967382 1 18410856555392314528
-11132069 177 18413384349804427856
-11471102 20 18410853257079009868
-11578080 2 16771252876054639562
-12251169 10 18408318904494532612
-12592029 89 18335422326775524075
-13140716 1 18194115454827109792
-13221675 6 18410292514596431786
-13380535 76 18412545413953575270
-13583140 156 16805873069971665281
-138480 1 17618221711005567239
-13862211 1 18410849984530506871
-14115302 16 18334866060049599980
-14787075 74 18342736351638762043
-15042514 8 18265055906597465203
-15196674 1 18410855421484025125
-15309172 13 18410864239336746681
-15442244 35 18337951178340318338
-15536298 74 18342739589859434966
-15775835 57 18412829087831955752
-16945 1 18338517572366770592
-17802600 8 18410570673763561296
-18186145 218 18341898428957040780
-19591789 44 18338235964172539054
-200 152 18202558471821111285
-20510252 161 18272090461426813505
-20645477 70 18340486673080258230
-21267235 1 18410864243468371790
-21524375 3 18411699872184318175
-21652331 79 18409448089645337221
-2334 1 18410573955166028704
-23402539 116 18342448261963990543
-23402655 69 18343016666478736157
-23463225 33 18335420136553004180
-23559900 14 18272087241002986608
-2748010 2 18337395928645853005
-2871803 45 18335978692891979893
-335352 9 18410573959809084598
-3545911 37 18412265060485490256
-43471831 8 18263361400011896027
-474 4 17241616194344669852
-474229 33 18410855477841157711
-4990 188 17989212520848003972
-5104073 3 18410293566837195889
-537710 114 18411704300321954604
-54173680 148 18192996147568842483
-6333272 397 18409167705532135130
-69090 78 18412823603190445263
-7364860 26 18124878949712161502
-9709674 26 18341618139554951246
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.02
-8.34
-2.16
-0.6
-0.55
-0.6
-0
--1.51
--0.02
-0.09
-0
-0
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.535
-
-> <PUBCHEM_SHAPE_VOLUME>
-176.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970879.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970879.sdf
deleted file mode 100644
index cdbac8b44dc983bb91e95b04a98d7aff12c878be..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970879.sdf
+++ /dev/null
@@ -1,398 +0,0 @@
-9549184
-  -OEChem-10052115183D
-
- 85 91  0     0  0  0  0  0  0999 V2000
-  -10.7392   -4.4909    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3605    0.3990    2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2316   -0.4597   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3816   -0.9365   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5268    2.0914   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5505   -2.8072   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4955    1.2278    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9432    4.4757   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8665    5.7551   -0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2839    4.7221    0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7345   -0.2233    0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9924   -1.0943   -1.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9771   -0.5319   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9021    1.5764   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6373    0.2502   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7020    0.3043    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1915    0.7472   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2567    0.8018    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7102   -1.7411    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6792   -1.6869   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1862   -2.1371    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1543   -2.0884   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1424    3.3992   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7591    3.3911    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4218    2.0254    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3235   -3.9669   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1190    4.6261    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8983    1.4489    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6510   -4.5988   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2129    5.6118   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5063    1.1961    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5681    1.1438   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7838    0.6379    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8458    0.5859   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4536    0.3329    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5547   -0.5895   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8460   -1.1937   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1260   -0.8787    3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0198   -1.7685   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5019   -2.3130    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1294   -1.9424    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1077   -0.3827   -2.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3543   -1.9360   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3558   -3.0618    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1825   -2.6829   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6930   -3.2379    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3322   -1.4224   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5501    2.4627   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3141    1.1058   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7118   -0.3656   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8347   -0.2688    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3827    1.1643    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9985    1.3495   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5124   -0.1138   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5821   -0.0555    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1095    1.4426    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0860   -2.6432    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5732   -1.1868    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5329   -1.0860   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0488   -2.5826   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8248   -1.2494    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4005   -2.7800    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3355   -2.6808   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7923   -1.1981   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2412   -5.5058   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2435   -3.9116   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7320   -4.8799   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7808    6.5354   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9915    1.4323    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1068    1.3359   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8668    3.8988    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7087    5.6397    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2869    0.3833   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1113   -0.3652    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6812   -0.9299    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4770   -1.6809    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0607   -1.0098    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4337   -2.2094    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1555   -0.1925   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5991    0.5809   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6526   -0.9953   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7499   -1.5146   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9874   -3.5001    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2243   -2.8332   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3562   -3.8149    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2 33  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 36  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  2  0  0  0  0
-  8 30  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 71  1  0  0  0  0
- 10 72  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 74  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 21 61  1  0  0  0  0
- 21 62  1  0  0  0  0
- 22 63  1  0  0  0  0
- 22 64  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 29  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 65  1  0  0  0  0
- 29 66  1  0  0  0  0
- 29 67  1  0  0  0  0
- 30 68  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 69  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 70  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 73  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 41  2  0  0  0  0
- 38 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 38 77  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 43  2  0  0  0  0
- 40 41  1  0  0  0  0
- 40 44  2  0  0  0  0
- 41 78  1  0  0  0  0
- 42 79  1  0  0  0  0
- 42 80  1  0  0  0  0
- 42 81  1  0  0  0  0
- 43 45  1  0  0  0  0
- 43 82  1  0  0  0  0
- 44 46  1  0  0  0  0
- 44 83  1  0  0  0  0
- 45 46  2  0  0  0  0
- 45 84  1  0  0  0  0
- 46 85  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9549184
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-9
-6
-13
-10
-12
-14
-5
-18
-8
-16
-7
-21
-15
-1
-17
-3
-19
-11
-22
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.57
-10 -0.9
-11 -0.55
-12 0.05
-13 0.27
-14 0.26
-19 0.27
-2 -0.36
-20 0.27
-21 0.3
-22 0.3
-23 0.11
-25 0.23
-26 0.57
-27 0.41
-28 0.05
-29 0.06
-3 -0.57
-30 0.47
-31 -0.15
-32 -0.15
-33 0.08
-34 -0.15
-35 0.12
-36 0.71
-37 -0.24
-38 0.28
-39 -0.15
-4 -0.81
-41 -0.15
-42 0.26
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-5 0.31
-6 -0.66
-68 0.15
-69 0.15
-7 -0.71
-70 0.15
-71 0.4
-72 0.4
-73 0.15
-74 0.37
-78 0.15
-8 -0.57
-82 0.15
-83 0.15
-84 0.15
-85 0.15
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 cation
-1 10 donor
-1 11 donor
-1 12 cation
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 acceptor
-3 5 8 23 cation
-3 8 9 30 cation
-5 12 37 39 40 41 rings
-5 5 7 23 24 25 rings
-6 13 14 15 16 17 18 rings
-6 28 31 32 33 34 35 rings
-6 39 40 43 44 45 46 rings
-6 4 6 19 20 21 22 rings
-6 8 9 23 24 27 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0091B58000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.5214
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-91.724
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18334296470262057010
-10162869 55 17603874374198230446
-10411042 1 18411138052425084869
-10533779 47 15698013920043009526
-10952577 141 16155098393681388693
-11135926 11 16154568450208803272
-11181472 205 9439400234471570926
-11411753 29 18201429260442425296
-11578821 258 9654990270558811466
-11607047 74 18192151727393218236
-11672396 167 18341893048613427767
-12013929 94 18410294680389259174
-12522641 68 11674883294826079713
-12539745 222 17988925518180338249
-13692115 27 18410570700272629481
-13974486 7 18340199791236393111
-14359421 15 18259702320516621099
-14965480 1 17560257812481058030
-15264996 74 16806726158062558868
-15274700 34 18343866620170800020
-16991971 28 18408323319884346137
-17686467 74 18411696553346119560
-17852330 31 15194989600697937502
-19303781 99 18341602733406937045
-20721686 146 8502368941294494178
-20737093 207 17968647204878373602
-21987483 16 18340483465462439584
-22002106 203 18341891917855341259
-23523766 6 18262238932290994693
-23523787 8 15574709231817483833
-23569943 247 18338523054006154763
-23576562 1 14635738413409361030
-25242607 90 18201154438437847559
-255183 451 18338801225546820829
-2835820 83 18410575115535744527
-2851757 41 18335985359267617363
-3918712 181 8502382122523134887
-4330586 98 18040726882956680432
-4339292 15 18271800190414862484
-437795 160 18265325128939322368
-44280117 145 18339644413568524116
-4516262 110 8502392014080269353
-46848820 9 17485916751793645943
-54039377 194 18408605859469861183
-6204607 403 11598848789544170546
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-884.22
-42.34
-6.9
-1.81
-5.9
-7.09
-0.48
--83.99
--5.87
--12.83
--0.02
-1.84
--0.89
--1.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1941.836
-
-> <PUBCHEM_SHAPE_VOLUME>
-473.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970903.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970903.sdf
deleted file mode 100644
index 8ac7e527f43a01eac3b6046ad34946e0abc97fb1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970903.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-20744821
-  -OEChem-10062121523D
-
- 53 57  0     1  0  0  0  0  0999 V2000
-    2.3097    1.8493   -0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6861   -2.0191    1.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0375    1.7268   -2.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7608   -0.9771   -1.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8480   -0.8353    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4457    3.3102    1.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0591   -0.3287   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6256    1.0826   -1.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6608   -1.1021   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4625   -1.8520   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6284    1.9974   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5034   -2.4170    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3923   -1.2242    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3435   -2.1050   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4770   -3.2256    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9203    0.0314   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2438    1.0540    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3093   -2.9120   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2795    2.1013   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3772   -3.4626    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9666    1.7197    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7118   -0.2072    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6804    0.6536   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6207   -0.4732   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0602    1.4446   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9902    0.8408    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2502    0.2040    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4202    3.0167    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7254    2.6523    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3600   -0.5436   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8263   -0.9078   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2180   -0.2400   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5269    0.9966   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6626    1.7223    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9353    3.0483   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3523   -0.8222    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9886   -2.2773    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2716   -1.6842   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4821    2.6211   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7429    1.1548   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5286   -3.6544    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5571   -3.1088   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4380   -4.0856    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1519    0.8232   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0415    0.7094   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5877    1.1375    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7951    0.0447    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5280   -1.4349   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3277    3.5903    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4758    2.9586    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4359   -1.0965   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1711   -1.0463   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2535    0.4618   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 39  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 36  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 42  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 43  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20744821
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-51
-53
-22
-89
-28
-10
-100
-17
-97
-45
-66
-31
-79
-37
-7
-15
-87
-57
-61
-23
-90
-99
-63
-50
-68
-82
-86
-83
-39
-24
-40
-13
-9
-11
-21
-81
-42
-88
-55
-25
-19
-59
-93
-58
-70
-16
-30
-35
-65
-71
-62
-85
-52
-67
-27
-74
-64
-94
-18
-5
-14
-47
-33
-8
-72
-76
-60
-92
-29
-2
-101
-26
-98
-48
-73
-69
-102
-54
-20
-49
-78
-95
-4
-34
-56
-75
-91
-80
-36
-6
-103
-32
-41
-3
-96
-46
-84
-77
-38
-44
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-18 -0.15
-19 0.08
-2 0.03
-20 -0.15
-22 0.29
-23 -0.15
-24 -0.33
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.99
-30 0.18
-36 0.15
-37 0.27
-38 0.15
-39 0.36
-4 0.3
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.27
-49 0.15
-5 -0.71
-50 0.15
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 2 9 10 12 13 rings
-5 4 5 16 22 24 rings
-6 10 12 14 15 18 20 rings
-6 16 17 22 23 26 27 rings
-6 6 19 21 25 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-013C8A7500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.4082
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.196
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319688 67 18268978960623976568
-1100329 8 18339355366047181066
-11069576 57 18262519187311739942
-11513181 2 17984999093717693638
-12156800 1 17765127846682413146
-12166972 35 17968653801003581938
-12553582 1 18201440242403949953
-12788726 201 18201451237409834952
-13947920 75 17917714638806516838
-14251757 17 17240763943677720857
-14787075 74 18411146835062687542
-14840074 17 18340496616440985207
-14931854 50 18339935878242948796
-15001296 14 17844796182993353207
-15537594 2 18200890508138914001
-17138139 8 18200030792982478548
-17492 54 18335430092503311806
-19026451 147 18340194228767830923
-19319366 153 18334571369696396342
-20511986 3 18202281364826413689
-20764821 26 18335990877630296907
-20775530 9 17757270384218845706
-208703 8 18060419131783663751
-21421861 104 18123777273505264849
-235170 7 17313106358329607925
-392239 28 18129078079729963306
-4098825 35 18040710330590883589
-4409770 3 16037711688019068561
-46194498 28 17023475273257835245
-463206 1 18342453789993205611
-484989 97 18189631599312702602
-6287921 2 17771074791080749190
-6669772 16 18124303072144517384
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-586.61
-11.38
-4.05
-2.22
-8.47
-0.46
--0.83
-1.85
--4.74
--3.74
-1.82
-0.95
--0.08
--2.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1309.042
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970913.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970913.sdf
deleted file mode 100644
index 8d5f6f4ef1c2cc901baec2018475568164f81811..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970913.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-49830928
-  -OEChem-10052115183D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-   -1.6084   -3.3913    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9449   -0.5412   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1673   -1.6450   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1175   -1.2094   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4070   -0.6800    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1222    0.9509   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3141    0.5657   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0652   -0.5953   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0169    0.1209   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9968    1.7854   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3995    1.7507   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0533    0.4956    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4454   -3.0147   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3879    1.8286    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4899    0.5977   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1470    2.9398    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7514   -3.9190   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8806    1.5061    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4441    0.4897    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5380    2.9003    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1872    1.6731    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7481    2.7569    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3139   -5.3657    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4545    2.7266   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9049    1.9449   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1376    2.4085    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1414    2.4439   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6493    3.9073   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3384   -3.7439   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3720   -3.7103    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1284    0.9161   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1252    0.8817    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9811   -0.4576    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1108    3.8225    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2725    1.6311    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5549    3.3847   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8079    2.4838    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5514    3.3497    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2726   -5.5804    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1865   -6.0267    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3013   -5.6197   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  8  2  0  0  0  0
-  5 12  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 19  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830928
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-18
-9
-40
-20
-28
-37
-39
-22
-19
-15
-6
-17
-38
-35
-36
-10
-33
-8
-26
-41
-27
-32
-14
-23
-12
-34
-30
-29
-11
-3
-5
-24
-7
-4
-25
-21
-16
-2
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 -0.15
-12 0.31
-13 0.52
-14 0.06
-15 0.57
-16 -0.15
-17 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-24 0.15
-25 0.37
-28 0.15
-3 0.56
-33 0.15
-34 0.15
-35 0.15
-4 -0.71
-5 -0.57
-6 -0.49
-8 0.11
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 22 hydrophobe
-1 23 hydrophobe
-1 6 donor
-5 3 4 7 8 9 rings
-6 11 12 16 19 20 21 rings
-6 5 7 8 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.0785
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.737
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18126267866044797104
-10411042 1 17473826602857924806
-10493431 412 18409730672623532941
-11056379 131 18121791792514250662
-12173636 292 18410571816361843604
-12293681 160 17917714591203583488
-12390115 104 18270977781360943864
-12788726 201 18048023370852284666
-13140716 1 18263927635514851155
-138480 1 17617941327008253735
-13955234 65 18049167670272000451
-14508225 48 17622434369627285607
-14790565 3 18410858728857451544
-14844126 61 18119528997025456594
-15042514 8 18048884283739599539
-15196674 1 18410856525312193420
-15230672 131 18409170996796239766
-15664445 248 17409378273360457991
-15927050 60 18412262839829928966
-16087824 20 18267021855585828471
-17539 30 17982446306695588862
-18785283 64 18120088377681699922
-19427546 20 18048322434062697252
-19591789 44 18411419496940735915
-20101258 96 17688881147528426994
-20554085 129 18129359562822062680
-21033648 29 18342450474178980400
-221490 88 17976550412352709939
-22950370 63 9295280664453211832
-23366157 5 17899705552765689795
-23557571 272 18055925531119531252
-23558518 356 17828482810466051904
-23559900 14 17761486998547270259
-283562 15 18340767143636053571
-3091708 16 9193814411247719531
-4073 2 18263927808542625120
-4409770 3 18191864746088630823
-5104073 3 18261397689298028825
-59755656 520 18408599280070444148
-6058803 2 17841142261273537601
-6138700 20 18051418362417250462
-6327066 14 18407754837370229461
-633830 44 18200028430703324348
-6669772 16 18343308028902919750
-6700243 42 17333414519063272892
-7364860 26 17979072682962068183
-77188 2 17113538675622914662
-7808743 9 18337668719790041616
-9981440 41 18408045104344760265
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.67
-11.29
-5.56
-0.59
-13.71
-9.42
-0
--16.24
--0.07
-0.4
--0.05
--0.01
--0.03
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-956.314
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1970950.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1970950.sdf
deleted file mode 100644
index a58f596588815e16ef0d2dc8334b172ffb2b8915..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1970950.sdf
+++ /dev/null
@@ -1,436 +0,0 @@
-49830523
-  -OEChem-10052115183D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    6.5222    0.3420    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9614    0.7765    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2220   -0.6032    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0056   -1.2011   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7068   -1.0055   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3361   -1.0801   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7798   -3.1683   -0.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1360    0.1948   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5846    0.5977   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0524    0.3412   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5139   -1.7302   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3913    0.2798    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7547   -1.8485   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0170    0.9889    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1219    1.2887   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4140    1.0235   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7351    0.6529    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4659    1.6618   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3433    2.3191    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6242   -3.0791   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2725    1.3439   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7402    2.3539   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7049    3.0016   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4323   -3.7545   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7014    0.3042    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5916    0.7875   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6956    0.4397    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8240   -1.7831   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4153   -1.5275    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9777   -0.2588    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5059    1.5411   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6682    0.5388   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8846    2.1994   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0802    2.8568    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5762   -3.5889   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3181    1.6401   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2448    2.8848   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9567    4.0382   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4184   -4.8176   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4211    0.6754    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4149    0.3111    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 30  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830523
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-82
-77
-53
-140
-163
-118
-93
-155
-169
-61
-150
-52
-86
-103
-78
-98
-135
-22
-161
-171
-13
-148
-38
-10
-47
-15
-123
-34
-145
-75
-119
-157
-55
-92
-33
-66
-146
-9
-60
-16
-65
-170
-72
-164
-57
-76
-158
-128
-31
-137
-25
-125
-56
-46
-107
-149
-50
-143
-130
-8
-133
-175
-129
-101
-29
-127
-152
-91
-153
-14
-18
-110
-100
-95
-49
-90
-27
-132
-106
-23
-147
-167
-126
-58
-88
-73
-44
-30
-6
-19
-94
-162
-120
-105
-172
-102
-173
-139
-24
-32
-124
-7
-41
-83
-74
-97
-174
-114
-116
-68
-71
-20
-64
-80
-67
-36
-43
-176
-37
-26
-62
-111
-51
-70
-168
-159
-117
-35
-122
-138
-108
-144
-59
-40
-48
-96
-151
-112
-113
-85
-165
-69
-87
-142
-84
-11
-79
-104
-134
-89
-121
-4
-63
-99
-156
-45
-141
-154
-21
-5
-3
-166
-109
-160
-131
-177
-12
-81
-115
-54
-136
-2
-39
-42
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.53
-10 0.1
-11 0.41
-12 -0.15
-13 0.72
-14 0.09
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.63
-28 0.4
-29 0.4
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.45
-41 0.5
-5 -0.6
-6 -0.62
-7 -0.62
-8 0.51
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 25 anion
-4 4 6 7 13 cation
-6 10 14 16 19 22 23 rings
-6 6 7 11 13 20 24 rings
-6 9 12 15 17 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-63
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.3013
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.803
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187368744105153464
-10074138 170 18190455150564710907
-10165383 225 18272379676387746017
-10319926 262 17604716542840963658
-105312 117 18272083911859753494
-12107183 9 18262783074887886602
-12363563 72 8214137473609152355
-12390115 104 18202013152286693667
-12422481 6 18041828512172105870
-12596602 18 16515404092488540576
-12633257 1 18340208604155207132
-12892183 10 17531246115063554419
-12925494 130 17904769873612552093
-12978246 48 18335422369915529476
-13583140 156 16878207697931857382
-14294032 229 18341615953611614151
-14950920 106 16950560017147652440
-15021287 119 17458892809113161236
-15183329 4 14261360124031205688
-15880784 105 14129061438863460788
-17913733 40 18343024341601053507
-18222031 100 11458427946760052344
-18393751 57 18334583451607958523
-19246450 95 17754703106709852984
-21033648 29 18338803320815023956
-21302155 148 18334577936490161668
-23198884 109 15841556262650210585
-23559900 14 17462867371748880335
-3459 39 18271790333770587658
-392239 28 17313965107344944041
-469060 322 18336832008810947127
-50009960 94 16955664071227360811
-5104073 3 18043534915247496617
-5252454 2 18272649039150792139
-5385378 56 18271251521465349898
-59755656 520 17917999377378357126
-7226269 152 17988637511127861448
-7399639 24 18263374599110943707
-7808743 9 18410575127939793166
-9862522 239 18336255795259778095
-9981440 41 18336541638508560955
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.96
-14.94
-3.63
-1.59
-16.34
-2.81
--0.62
--11.61
--6.9
--2.88
-1.84
--0.45
--0.43
-0.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.867
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971017.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971017.sdf
deleted file mode 100644
index 0435e6b73ad73c483251c32be2c0b880a454f0d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971017.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-49830789
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -3.3020    0.7621    0.1803 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0677   -1.5319    1.8384 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6442   -1.8803    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2990    3.4380    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7753   -3.1908   -0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7262    0.6765   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5815    1.1951   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7854    1.5775    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7165    0.3185   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2004   -0.6766   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5687   -0.7683    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7225    2.5707    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5585    2.9528    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3563   -0.1919    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1732   -0.0212   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4528   -1.0421    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2698   -0.8712   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3900   -1.9351   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9095   -1.3818   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5475   -1.5337   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7025    3.0387   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3548    3.6786    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0132    0.0621    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6855    0.3672   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6254   -1.1359   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7632   -2.0437   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7714   -3.3121   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3356   -4.0365   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 25  1  0  0  0  0
- 19 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830789
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-6
-10
-16
-18
-7
-12
-19
-13
-8
-5
-20
-14
-11
-9
-15
-3
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 0.71
-19 -0.15
-2 -0.19
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-4 -0.62
-5 -0.8
-8 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 1 6 8 10 11 rings
-6 4 6 7 8 12 13 rings
-6 9 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.5086
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18053359052253793722
-10616163 171 18267027163315690534
-11265709 11 18409728490811411843
-114674 6 17178568161282176403
-11578080 2 17604688020454190660
-11582403 64 16257228622269876536
-12236239 1 17677626254628005596
-12363563 72 18411984688819626095
-12553582 1 18410866476972931855
-12788726 201 18335151868363345642
-12824470 246 17968089802903605834
-13052359 8 18119804716957123045
-13083527 12 18194382610499218288
-13140716 1 18413672422252241289
-13538477 17 18189058586239928412
-13878862 14 9651977574471043403
-14178342 30 18193267503987576330
-14787075 74 18117563040592097796
-14790565 3 18051995627196281105
-14863182 85 16821654644260165919
-15042514 8 18266465308694571473
-15342816 4 18336269028228194166
-15442244 35 18269282416720535385
-15885798 251 18412268363215010235
-16752209 62 18190454957396300065
-16945 1 18267591199637270837
-18186145 218 12468641599308868710
-19049666 15 17270321968828057772
-19591789 44 17476659580861159913
-20291156 8 18409171042864220303
-20600515 1 18269264686510605272
-20645477 70 17980198905392540855
-20871998 22 18341615979012249809
-21197605 99 13869274771968552474
-21452121 199 18339076111315231236
-21634736 98 18261121802310659228
-21650355 55 18339350868915618408
-21731516 1 18336276716092780473
-22112679 90 17823988827296720492
-23184049 29 18410853278295662728
-23366157 5 18044943608549340037
-23402539 116 18199173002510260349
-23419403 2 17901629912820614564
-23557571 272 18058450911554458012
-23559900 14 18055356838921325558
-23728640 28 18120369852621065379
-257057 1 18338228370854995545
-2748010 2 18341324595736053893
-3084891 72 18195522598172968397
-3091708 16 8919634707388757337
-314173 41 18265904733721272015
-5104073 3 18198634426944539851
-58807428 26 17692537710843637513
-5902787 121 18411138056149501940
-602551 16 18269556027443334946
-603831 33 18041858245998613588
-7364860 26 17982738772409155125
-77492 1 17605571946219115980
-81228 2 18200038317723456897
-9709674 26 18056483837860014510
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-371.76
-7.4
-3.35
-1.1
-1.22
-1.23
--0.01
--6.29
-0.54
--3.05
-0.16
-1.56
--0.35
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-817.625
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971021.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971021.sdf
deleted file mode 100644
index b141a43a3ed619438e30e5795d6784034d892e68..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971021.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-11189864
-  -OEChem-10052115183D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    3.6578   -2.1017   -1.0834 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1710   -3.5742   -0.5133 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4663   -2.6996    0.9986 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4404    1.8957   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9427    1.1807    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2580    1.5430   -2.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9081   -0.8563   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2064   -0.6733   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3499    0.7645   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5527    0.2734    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9973    1.0632   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6945    1.0536   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1566   -0.0350    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2808    1.5530   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7509   -1.3062    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1333    0.0790    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2926    0.8711    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2015    0.9611    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4910    0.3752    2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3973   -1.5796   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5542   -0.5828    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1520    0.6875    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7420   -2.4000   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5301   -0.1749   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0174    0.0089    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0538    1.6323    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8847   -0.5220   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5797   -1.0133   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7488    1.1410    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1218    0.8007   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3077    3.0464    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0265   -1.4113   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6978    0.1756   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2563    1.8615   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3813    1.8418   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5424   -0.3063    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3381    1.1000    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4972    1.9573    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9181    0.2150    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0744   -2.5670   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8253    1.5116    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1237   -1.8038   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1139   -1.6461   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3929   -2.0436   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9716    1.8382    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1399    1.1819   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5937    3.7199    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3106    3.3752    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2151    3.1534    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2415   -1.3321   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8034   -2.4573   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9283   -1.1423   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 25  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 41  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 29  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11189864
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-7
-20
-18
-9
-15
-14
-12
-3
-19
-5
-10
-16
-13
-11
-4
-6
-2
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-11 0.44
-12 0.09
-14 0.54
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.12
-22 -0.15
-23 1.16
-24 0.12
-25 0.69
-26 -0.14
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.14
-32 0.14
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.37
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-6 -0.73
-7 -0.55
-8 -0.55
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-5 6 9 11 12 14 rings
-6 13 15 18 20 21 22 rings
-6 24 26 27 28 29 30 rings
-6 9 10 12 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AABE6800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6925
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17749112201572536553
-10319688 140 16988012582851090870
-10554248 39 18266444431053816007
-10595046 47 18341049628172444627
-10906281 52 18187091662642272195
-11315181 36 17894348909279274361
-11408170 132 18269277872466139229
-11719270 70 18411695482965424074
-13383665 225 18264224542320223397
-13540713 5 17914348878789123330
-13617811 41 18411982481048531092
-13835254 42 18340206267656600629
-14118638 360 18272368655918557939
-14251764 18 18260263066992770945
-14294032 229 18410004442782304109
-14461889 52 18409165532801534035
-15131766 46 16807582922607071140
-15183329 4 18410576193519489601
-15352257 5 14045738249225716101
-15400415 2 18270677564117514175
-15419008 47 13767915841320521607
-1577012 14 18202002089373728745
-15840311 113 16153421762148265130
-20105231 36 17346605209764596119
-20157964 124 17022899060624537240
-2026 5 14116698457523724516
-20771845 171 18259989271539184230
-21130935 74 18270957943766853347
-21360443 126 18334294318383110575
-22149856 69 18341618062609543609
-23081809 10 18412542077539238411
-23569914 152 16122767145990696749
-23576562 1 18122066665556950765
-24771293 8 18041001743626266037
-255183 451 18120092785072987122
-335507 130 18339364162867911199
-4073 2 18333455335804134731
-4112364 45 14996577243330455550
-44880568 143 17822847569066843725
-45377200 153 15841260576323129167
-5109719 28 17987513878425856809
-59682541 52 16128383675097715212
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.04
-26.03
-2.52
-1.44
-44.14
-1.08
--0.05
--10.03
--4.02
-0.11
--0.29
--3.62
--0.5
--2.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1353.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971029.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971029.sdf
deleted file mode 100644
index 9335ad9698b8d390fa1ad152960eba5aa6fb1eb3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971029.sdf
+++ /dev/null
@@ -1,484 +0,0 @@
-49830511
-  -OEChem-10052115183D
-
- 65 68  0     0  0  0  0  0  0999 V2000
-    2.0788   -5.2756   -0.9062 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5839   -3.1139   -0.6523 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2177    2.8814   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0634    2.6684    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0280   -2.9310   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8288   -2.6966   -1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4310    2.9828   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3056    3.0801   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6861    0.4772   -0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0328   -1.1463   -0.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3744   -2.7928   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2168   -1.7546   -1.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2314   -4.7532   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0933    2.2895   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2545    3.7944    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4050    2.9821   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6747    3.2354    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491    2.8989   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6847    3.0122   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6289    1.7407   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6514    3.9729    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0108    1.6565   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5443    3.1130    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0333    3.8889    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7130    2.7305    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2929   -0.8733   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8950   -2.3028    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5147   -2.2232    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6894   -2.4499   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5316    2.1594    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7577   -1.7291    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0029   -1.5702    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5424   -3.4501   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8064   -3.0396   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2401   -1.0758    2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8598   -0.9964    2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7544   -5.3898    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2915    1.2498   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4564    2.2820   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2824    4.8271    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8363    3.8067    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8965    2.4489   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2154    4.0066   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2835    3.8857    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6611    2.2400    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0753    0.9269   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1543    4.8945    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5020    4.1288    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2213    2.3921    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5827    2.8867    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5745    4.7309    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6795    0.6033   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2033    2.8022    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1780    1.1359    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6248    2.1515    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0231   -3.5266   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8367   -1.7754    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0733   -1.5055    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5579   -3.7425   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9115   -0.6293    3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4570   -0.4901    3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3876   -5.1749   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8990   -6.4565    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0356   -5.2782    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7169   -4.9644    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2 13  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4 25  1  0  0  0  0
-  4 30  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 52  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 56  1  0  0  0  0
- 12 26  2  0  0  0  0
- 12 34  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 62  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 47  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 51  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 31  2  0  0  0  0
- 28 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 34  2  0  0  0  0
- 34 59  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 63  1  0  0  0  0
- 37 64  1  0  0  0  0
- 37 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830511
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-87
-119
-114
-50
-164
-158
-33
-74
-123
-176
-23
-146
-84
-60
-160
-165
-166
-59
-89
-175
-79
-111
-22
-75
-143
-41
-120
-51
-177
-128
-65
-44
-110
-161
-138
-135
-73
-147
-58
-81
-173
-12
-130
-136
-156
-181
-85
-46
-57
-29
-52
-168
-42
-117
-105
-13
-162
-100
-86
-101
-83
-77
-174
-25
-133
-171
-124
-67
-40
-78
-134
-99
-112
-170
-122
-106
-48
-121
-140
-39
-92
-125
-152
-17
-91
-144
-180
-14
-126
-145
-72
-142
-66
-115
-61
-167
-45
-37
-88
-69
-137
-159
-118
-149
-179
-155
-104
-9
-148
-157
-183
-129
-154
-36
-131
-71
-108
-94
-35
-70
-113
-82
-98
-116
-76
-54
-109
-182
-178
-53
-43
-153
-47
-63
-26
-169
-4
-141
-172
-93
-28
-64
-102
-107
-18
-95
-8
-55
-3
-30
-38
-96
-151
-56
-163
-32
-80
-150
-31
-97
-49
-27
-62
-68
-16
-90
-132
-139
-184
-11
-127
-15
-2
-10
-6
-19
-21
-34
-5
-103
-20
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.11
-10 -0.62
-11 -0.6
-12 -0.62
-13 -0.91
-14 0.37
-15 0.37
-16 0.3
-17 0.3
-18 0.1
-19 0.57
-2 1.45
-20 -0.15
-21 -0.15
-22 0.1
-23 0.06
-24 -0.15
-25 0.08
-26 0.72
-27 -0.01
-28 0.1
-29 0.41
-3 -0.57
-30 0.28
-31 -0.15
-32 -0.15
-33 0.11
-34 0.16
-35 -0.15
-36 -0.15
-37 0.36
-4 -0.36
-46 0.15
-47 0.15
-5 -0.65
-51 0.15
-52 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.65
-60 0.15
-61 0.15
-62 0.42
-7 -0.84
-8 -0.66
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 hydrophobe
-1 11 donor
-1 13 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 9 donor
-4 9 10 12 26 cation
-6 10 12 26 29 33 34 rings
-6 18 20 21 22 24 25 rings
-6 27 28 31 32 35 36 rings
-6 7 8 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-131.4536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.065
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 17844787249145431746
-12156800 1 17906129118601632529
-12597179 24 18409161100400604344
-13560911 43 15095344534259495352
-1361 2 18052257293656267077
-13692114 37 18124849456324772553
-14017579 102 18200610158412701865
-14725015 67 17755860818648718088
-15001296 14 18193258721106672925
-15927050 60 18341610399681090204
-16993438 75 18192139615089135680
-19930381 70 17690284132876730455
-20764821 26 18410301328196689124
-20775438 99 18197473195776649695
-21133410 38 18201166559115092755
-25265897 201 16981023069095432855
-437795 51 17899431787920466145
-463206 1 17329156766936815520
-5171179 24 18342464746850501134
-86090 222 17897178931143802329
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-712.89
-9.38
-9.17
-1.97
-8.98
-0.95
--1.11
--1.17
-4.98
--5.68
--2.39
-0.57
--1.15
-0.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1492.345
-
-> <PUBCHEM_SHAPE_VOLUME>
-409.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971132.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971132.sdf
deleted file mode 100644
index 183973b528a3bec24927ea2e36337672811a33eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971132.sdf
+++ /dev/null
@@ -1,398 +0,0 @@
-49830725
-  -OEChem-10052115183D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -6.8207    1.0627    1.6284 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9404    0.3484   -0.0931 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4656    1.9287   -0.3280 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6826   -1.6759   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7834   -0.8889    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3539    0.1592   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9498    0.8409   -0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6892   -0.3337   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3664    1.1577   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2032   -0.5471   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0740    1.5236    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7475   -0.9737    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6392    1.1635    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9141    1.7144   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0223    0.2753    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5721    1.3771   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6804   -0.0620    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0448    0.4889   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9217   -0.7547    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3514   -1.0151    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3256   -0.0490    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6544   -0.2916    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7059   -2.2237   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0090   -1.5001   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0347   -2.4661   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6961    0.7414    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8985   -0.5707   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5691    1.5506    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8456    1.8190   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7085   -1.3166   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0069   -0.7598    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1709    2.6083    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3704    1.3572    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3830    2.4077   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5752   -0.1609    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3519   -2.0803    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0122    1.8091   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2670   -0.7546    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3763   -1.7073    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9052   -0.3352    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0506    0.8940    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9579   -2.9851   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0381   -1.7087   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3106   -3.4068   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 38  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830725
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-124
-81
-110
-53
-8
-61
-28
-109
-104
-49
-56
-27
-67
-10
-44
-106
-101
-64
-115
-100
-71
-62
-116
-96
-97
-102
-22
-59
-125
-99
-47
-69
-95
-26
-19
-118
-6
-9
-84
-123
-107
-20
-88
-80
-70
-54
-30
-87
-74
-46
-41
-108
-75
-91
-76
-36
-103
-18
-45
-65
-117
-13
-3
-48
-66
-89
-78
-39
-77
-119
-90
-37
-12
-86
-24
-38
-16
-23
-42
-105
-126
-33
-72
-121
-21
-34
-83
-55
-17
-50
-122
-93
-127
-29
-15
-82
-98
-5
-112
-85
-40
-14
-92
-120
-52
-57
-2
-114
-73
-32
-58
-60
-68
-25
-35
-11
-79
-111
-113
-31
-43
-4
-94
-51
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 0.21
-11 0.41
-12 0.67
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 0.42
-2 -0.34
-20 -0.14
-21 -0.15
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-3 -0.34
-34 0.15
-35 0.15
-36 0.5
-37 0.15
-38 0.15
-4 -0.65
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.57
-6 -0.36
-7 -0.69
-8 0.05
-9 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-3 4 5 12 anion
-4 7 8 9 10 rings
-6 13 14 15 16 17 18 rings
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.2615
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11386364850600174937
-100830 39 18411419467198322317
-10299344 5 18333450950024807326
-10674148 151 18113053831726844112
-11135926 11 18335130973690907215
-11273773 118 16515955974827672781
-11315181 36 17489314126546871331
-11524674 6 17203609319397626774
-11719270 70 17632582652051966926
-11724838 91 10735873972351821842
-11796584 16 17988368156058346966
-11973863 73 17531798044584458352
-11991303 11 15068629326740635882
-12236239 1 18337955696318801093
-13885169 127 18343301452848773680
-13914758 101 18272656735747939569
-14251752 14 18272371983943127993
-14347424 109 18201716289249257328
-14856354 85 15140685795802794003
-15119646 104 18259980453781499714
-15152005 290 18340205165057995237
-15183329 4 18040989657144909915
-15198563 99 16588575427681116758
-15475509 8 17967817154390773692
-18643901 69 18114185194926974350
-20105231 36 16515689939751976035
-21130935 74 18340205314494977874
-21267235 1 17676490553236801277
-21315763 28 18339923822448842877
-21365058 27 14056722339958619057
-21641784 216 15502647175076088822
-21792961 116 15213289816680461096
-22224240 67 12895072912366567788
-23035841 295 18260828211115194330
-23081809 10 18335987587426501732
-23522609 53 18117587143500911076
-23536379 177 18342741857275230033
-23559900 14 18270394035233540585
-23569943 247 18041268869022516594
-24771293 8 17970342844612524596
-28498 318 18409449163893329678
-3103668 31 17968370131019502916
-4073 2 18188494704099450954
-4258327 124 12391218479259822898
-4339292 15 16199857484912983375
-444769 64 18333455343971588803
-5381727 24 18413390943893017235
-559249 180 18342458175276471975
-59682541 35 11743834785298945207
-59755656 215 18271813397360014071
-59755656 520 17313104185461317387
-6126387 218 18272366469495173216
-9689198 14 13045942404582591434
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.66
-25.97
-1.98
-1.03
-12.34
-0.46
--0.17
-6.13
--2.07
--1.05
-0.41
-0.23
--0.06
--1.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1050.908
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971141.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971141.sdf
deleted file mode 100644
index b50f88f640810e6e2f8ce388664214cc3b286f22..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971141.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-49830387
-  -OEChem-10052115183D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-   -2.4394    1.0452    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9190    2.8754   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7230   -1.1065   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9818   -0.6256   -0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9555    1.8942   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4443   -0.8238    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8850   -0.7261    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3337   -1.0123   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8486   -2.0291   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6508    0.2871    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5180    0.4909   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4597   -2.1234   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2619    0.1930    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6409   -1.8487    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9070    0.5854   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2224    0.0404   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0298   -1.7541    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6629   -0.5371    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6359    0.0134   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4133   -0.6435   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6939   -0.1054    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2540    1.3811    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6675    1.3542    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4767    2.0380    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9095   -0.7167   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5677    1.8541   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4263   -2.9114   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0684    1.2361    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9511    1.3691   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0087   -3.0668   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2823    1.0940    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1902   -2.8090    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0828   -2.0165   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6175   -2.6268    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7427   -0.5368    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3899   -1.6885   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0406   -1.6007   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3783    1.9794    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6135    1.8778    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5026    3.0822    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7336   -0.3032    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8207   -1.7743   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1699   -0.6457   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4400    2.7697   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5583    1.1154    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 44  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830387
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-34
-17
-54
-43
-24
-13
-21
-11
-48
-55
-15
-38
-26
-20
-36
-22
-5
-16
-29
-9
-52
-35
-19
-53
-47
-12
-51
-37
-18
-27
-41
-10
-25
-3
-44
-32
-8
-50
-40
-23
-14
-4
-28
-45
-30
-6
-46
-31
-2
-42
-33
-7
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.09
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.14
-2 -0.57
-20 -0.15
-21 0.69
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.14
-26 0.54
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-44 0.37
-45 0.37
-5 -0.8
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-6 16 19 20 22 23 24 rings
-6 6 8 9 10 12 13 rings
-6 7 11 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859F300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.2256
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.646
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040998453184944418
-10299344 5 18343018883230239979
-10319688 140 14117253693383176724
-10411042 1 17904762177680147098
-10595046 47 18342176614579373691
-10835480 77 18261113001637891674
-11315181 36 18411136927881248177
-11719270 70 18060134297821274014
-12089408 11 18342455925166912483
-12236239 1 18411980247691488643
-125118 31 18410575054635744464
-12539765 74 18059864934630830327
-12925494 130 18192432089951780328
-13167372 99 18411137992031025632
-13533116 47 17096080273799496306
-14142895 15 18337673126209637935
-14170010 4 17822012016847872852
-14251757 52 18409166627965011328
-14251764 18 18412261731817004279
-14251764 46 15985101908282753854
-14849402 71 18411420652493219089
-14933364 13 18409730647106559913
-15183329 4 17704076187512450601
-15419008 145 18116140083688871384
-15419008 47 16081082680375092549
-15461852 350 17775001319766970487
-1577012 14 18342452660053043902
-15840311 113 18334016095049291884
-16120349 18 18335416893631253780
-16989713 51 17130976733431082471
-17686467 74 18114463453252728589
-20157964 124 18408323272756074906
-20281389 69 18186800257748756253
-21049683 271 18272931652922045393
-21130935 74 18186523176798585139
-21150785 3 17989488537195483717
-21315763 28 18410572847080186779
-21792934 111 18341038650167549200
-22224240 67 17821446859286867323
-22956985 138 12542346215222868024
-23576562 1 17915735581726477613
-24771293 8 18335989705331084741
-255183 451 17842003187648077750
-34797466 226 18060144228011638902
-395649 100 18262516013990758559
-397830 11 16589168175616775312
-4073 2 18260833721843838739
-4169191 19 18410293605935207309
-4325135 7 18342454833981533983
-4340502 62 16877941633836226106
-444735 82 18114185246045089092
-445580 167 18412257355282474165
-445580 37 17346323670141660825
-5758199 1 18333450941350645763
-59682541 35 17894918442837337689
-6328613 192 18411982468310783209
-6438161 24 10952055529184148300
-67123 10 18409448103284496183
-999808 66 11527652125689023077
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-27.38
-2.26
-0.69
-23.75
-0.7
--0.01
-10.42
-0.6
--3.1
-0.17
--0.07
-0
--1.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1108.902
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971149.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971149.sdf
deleted file mode 100644
index 780c611f162e59ff838e9b695d80d5cee41530ac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971149.sdf
+++ /dev/null
@@ -1,431 +0,0 @@
-49830616
-  -OEChem-10062121523D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-   -0.8902   -2.3919   -1.9748 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7764   -4.8433    1.0653 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0028   -0.7989   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2327    1.0853    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6949    1.7198    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9704    1.0786   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1930   -1.0899   -0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4540    1.1178    0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4563    2.4910    2.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4979    1.6718   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3665    1.0727   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8956    0.9992   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4822    0.2226   -2.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7458    2.5315   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8081    0.4886    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3040    0.4796   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9692   -0.8470    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7653    0.0894   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7124    1.1962    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4821    1.7788    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0044   -1.8771    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0692    0.4366   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4259    2.3830    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8706    1.8927    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6526    2.6323   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2592    2.5271    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4909   -2.6241   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5786   -2.1322    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9363   -0.6479   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4484   -3.6263   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3605   -3.1345    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8740   -3.8815    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2353    1.4121   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6059   -0.0498   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1743   -0.8151   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5175    0.1975   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8572    0.6277   -3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7399    3.1582   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7567    2.5893   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0573    2.9755   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4729    2.2004    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7921    3.1597    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8094    1.9432    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0423    3.6447   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2326    3.0976    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9718   -1.5687    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1340   -1.4033   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4254   -1.1198   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8880   -0.2350   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6110   -1.1457    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8485   -4.2076   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6910   -3.3346    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 50  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 19  2  0  0  0  0
-  8 20  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 22  2  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 24  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830616
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-97
-115
-12
-22
-56
-47
-76
-140
-120
-48
-99
-40
-107
-116
-39
-75
-127
-145
-128
-79
-68
-81
-131
-37
-118
-14
-155
-33
-122
-86
-80
-41
-101
-67
-26
-110
-44
-94
-130
-83
-34
-139
-73
-64
-88
-112
-77
-117
-35
-3
-61
-125
-25
-51
-65
-16
-129
-32
-103
-91
-85
-154
-147
-114
-43
-45
-152
-19
-124
-121
-104
-126
-23
-63
-119
-144
-113
-74
-141
-72
-102
-15
-95
-66
-98
-89
-153
-84
-17
-150
-105
-58
-38
-100
-143
-13
-6
-2
-90
-138
-5
-54
-36
-135
-9
-146
-55
-8
-11
-109
-136
-142
-30
-27
-62
-87
-7
-96
-134
-78
-4
-53
-106
-137
-93
-148
-59
-29
-46
-21
-133
-10
-60
-132
-28
-69
-149
-24
-123
-82
-50
-70
-31
-71
-151
-92
-42
-18
-52
-111
-49
-20
-57
-108
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 -0.62
-11 0.06
-12 0.37
-15 -0.2
-16 0.66
-17 0.17
-18 0.1
-19 0.36
-2 -0.19
-20 0.72
-21 0.05
-22 0.47
-23 -0.18
-24 -0.15
-25 0.02
-26 0.16
-27 0.19
-28 -0.15
-29 0.06
-3 -0.65
-30 -0.15
-31 -0.15
-32 0.19
-4 -0.57
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.87
-50 0.5
-51 0.15
-52 0.15
-6 0.33
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 8 acceptor
-3 11 13 14 hydrophobe
-3 3 4 16 anion
-3 6 7 18 cation
-4 5 8 9 20 cation
-5 6 7 15 17 18 rings
-6 21 27 28 30 31 32 rings
-6 6 10 18 22 23 25 rings
-6 8 9 19 20 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.1353
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.151
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18193561301922337115
-10675989 125 18339929208264765000
-107951 10 17531248404286502410
-11578080 2 17534656766490439977
-11763715 3 12750420131760818168
-12156800 1 14328001652787193582
-12553582 1 17557735678660778224
-12788726 201 18059588987883489192
-133893 2 17903093134978911584
-140371 6 17701534245426253056
-14068700 675 17979912714700014114
-14114207 22 18042960983332016742
-14713325 29 18041293157283412817
-14725015 67 17981038936402810890
-14931854 50 18343587326288668916
-15463212 79 17969500592539535952
-15775530 1 17553197014345650721
-20465049 17 18201151157188283063
-20600515 1 9799147274387774979
-20642791 178 18122335780002443857
-21133410 230 17825704224055014387
-21781051 124 18190176966091806083
-22393880 68 18130210624072830421
-23366157 5 17971178249994413235
-23559900 14 17987511683945767200
-3298306 158 18411697681750886759
-4015057 19 17417258757218263024
-44802255 64 17895775000960397598
-474144 1 18266452105527519922
-5265222 85 18265055902386776988
-6669772 16 17986651861230077744
-9981440 41 18260838106683441139
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.37
-11.27
-4.77
-2.21
-3.22
-5.65
--0.34
--7.76
-8.71
-0.92
--1.87
-1.05
--0.65
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1326.353
-
-> <PUBCHEM_SHAPE_VOLUME>
-326.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971172.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971172.sdf
deleted file mode 100644
index 3678ebe664987601940ca0d091cffecd3f19a5dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971172.sdf
+++ /dev/null
@@ -1,467 +0,0 @@
-49830296
-  -OEChem-10062121523D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-   -0.5836   -4.5640   -2.0342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1668    1.4494   -1.6851 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9544    2.7537   -2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5029    0.2741   -2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8686    1.5205   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7640   -1.2419    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5661   -2.7773   -0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0393   -0.1694    0.9086 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2843    2.1419    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3530    0.1799    2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3020    0.3904    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8885   -0.0713    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3783    1.4182    2.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8733   -1.0222    2.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5677   -1.6655    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5616   -0.9114    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7703   -1.3249   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9145    1.1216   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9702   -0.5784    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2847    0.7733   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8122   -2.4638   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5811    0.9963    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0683   -1.1330    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6269   -3.1485   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6198    1.8493   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3023    3.0597   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5958    3.1431   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3172    0.6053    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3535   -0.5275    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2722   -0.1965    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5226    0.8152    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4013    1.6620    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7910    1.2452    3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9584    2.3004    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8722   -0.8183    3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2135   -1.2393    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9496   -1.9315    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9954    2.4395    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5787   -1.8043    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5489   -0.0249    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1123    0.1405   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4265    1.9107   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2483    1.1310   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7405   -2.8087   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2527   -2.1248    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9533   -0.2980    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6080    1.7521   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8307    3.9196   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1428    4.0793   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830296
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-189
-73
-48
-159
-179
-71
-68
-126
-184
-136
-105
-143
-92
-54
-35
-169
-142
-130
-149
-139
-155
-72
-62
-166
-183
-31
-176
-64
-115
-27
-19
-11
-112
-119
-150
-191
-79
-193
-97
-89
-134
-161
-47
-185
-125
-18
-177
-99
-96
-46
-67
-108
-118
-15
-58
-145
-128
-124
-195
-109
-146
-152
-90
-56
-157
-76
-55
-52
-141
-5
-38
-164
-160
-178
-59
-188
-196
-190
-41
-147
-175
-94
-110
-25
-51
-186
-42
-168
-63
-85
-78
-137
-131
-117
-30
-40
-10
-83
-154
-162
-12
-95
-45
-132
-7
-181
-77
-104
-116
-26
-114
-69
-16
-50
-165
-170
-167
-180
-14
-34
-86
-36
-101
-93
-158
-129
-197
-111
-122
-140
-49
-127
-20
-113
-151
-75
-148
-28
-138
-65
-44
-91
-171
-81
-60
-173
-102
-43
-84
-21
-23
-107
-4
-156
-9
-88
-70
-17
-120
-163
-80
-144
-192
-133
-39
-135
-121
-87
-100
-33
-74
-13
-98
-82
-66
-3
-187
-6
-153
-57
-194
-174
-182
-103
-8
-106
-123
-29
-24
-32
-37
-22
-53
-61
-1
-172
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-11 0.36
-12 0.37
-15 0.41
-16 -0.15
-17 0.05
-18 0.11
-19 -0.05
-2 1.33
-21 -0.15
-22 0.11
-23 -0.3
-24 0.49
-25 -0.15
-26 -0.15
-27 0.16
-3 -0.65
-38 0.42
-39 0.4
-4 -0.65
-40 0.15
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.91
-6 -0.87
-7 -0.62
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 cation
-1 8 donor
-1 9 acceptor
-3 10 13 14 hydrophobe
-3 6 7 15 cation
-5 8 19 20 22 23 rings
-6 7 15 16 17 21 24 rings
-6 9 20 22 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.3377
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.025
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18058751168428500531
-10615611 76 17894915165149796900
-10670039 82 18409452509309103508
-10906281 52 18335145268153645811
-11135609 149 15911924895343412780
-11595378 159 18113897199409017263
-12403259 118 18187633674920321353
-12422481 6 17823971251773671693
-12596602 18 16805323301642108721
-12788726 201 17972597968082017963
-13617811 41 17910107250576941303
-13726171 33 18336564766702429624
-14341114 328 17530964687436855905
-14347329 18 18411990143560032312
-1454969 45 18339366370523468119
-14950920 106 16950274105242963049
-15021287 119 17822833318038145218
-15163728 17 18269005210524449013
-15297060 5 18199764565166828120
-15403338 16 16950551173941910537
-15575132 122 18334298699454994053
-15842332 3 18043509811359226370
-16988056 13 17404574477088404629
-21033648 29 18202277009212442176
-21033650 10 18267025149455622226
-21223535 225 16629974204719215984
-21302155 148 18334012770233537945
-21458453 9 12614181900805457908
-21756936 100 17896325890682600538
-23559900 14 17976546001331769183
-312425 83 18124336032319425444
-3298306 158 18201717314944223815
-3729539 64 17701843019568037222
-38570 142 17458923612549861060
-508706 21 17988075737446827006
-5252454 2 18202007620516405643
-59025328 239 14045748093248319952
-6523845 18 17916883390583159619
-6608658 132 18263919007268217887
-7808743 9 18337958990479407604
-9862522 239 18267282318864173371
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-524.72
-12.11
-4.31
-2.48
-2.11
-3.13
--0.6
--10.9
-0.36
--3.49
-3.12
-5.13
--0.4
--1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1100.151
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971186.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971186.sdf
deleted file mode 100644
index 317af31a1f86b0ee5613c5167495cc6fa865463e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971186.sdf
+++ /dev/null
@@ -1,338 +0,0 @@
-11417587
-  -OEChem-10062121523D
-
- 47 51  0     0  0  0  0  0  0999 V2000
-    2.4194   -4.2302    0.8321 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1760   -0.1959   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1456    1.2134   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4093    1.5755    0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3305    0.6712   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1571    0.9819    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7683    2.9656    1.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1877   -1.5195   -0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8770    0.4215   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7390    0.6646   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3293    0.1156    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7915    1.6356   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3104    1.1184   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0727    1.8488    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0811    0.3442    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1373    1.2790    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0131   -1.0225   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9331   -0.4530   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5516    2.3857    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8716   -1.8489    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5450    3.2018    1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1988    1.7242   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3125    1.1979   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7348   -2.4820    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1068   -2.0226   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3763   -3.2858    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2179   -2.8265   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3526   -3.4582    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2848   -0.4471    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7405    1.0339   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8580   -0.2958   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5828   -0.8898   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4531    0.0996    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7112    1.6780   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6020    2.6498   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1943    2.1068    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3329    0.7890   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8159    1.8861   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0786    2.2499    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5819    2.6128    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7726    4.0896    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9865    2.7421   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2527    1.6351   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4865   -2.3580    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0180   -1.5362   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4819   -3.7775    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9790   -2.9593   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11417587
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-60
-63
-3
-37
-27
-39
-50
-14
-34
-38
-24
-48
-20
-7
-47
-16
-64
-45
-57
-2
-33
-43
-28
-9
-15
-41
-21
-62
-58
-35
-12
-53
-40
-19
-10
-36
-46
-29
-26
-6
-54
-56
-18
-30
-13
-17
-55
-49
-52
-23
-42
-25
-22
-5
-8
-59
-51
-4
-31
-11
-61
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-12 0.27
-13 0.27
-14 0.72
-15 -0.2
-16 0.36
-17 0.17
-18 0.25
-19 -0.15
-2 -0.14
-20 0.05
-21 0.16
-22 -0.18
-23 -0.07
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-3 -0.9
-38 0.36
-39 0.4
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 0.33
-6 -0.62
-7 -0.62
-8 -0.57
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 cation
-1 3 donor
-1 4 donor
-1 6 acceptor
-3 5 8 18 cation
-4 4 6 7 14 cation
-5 2 5 18 22 23 rings
-5 5 8 15 17 18 rings
-6 20 24 25 26 27 28 rings
-6 3 9 10 11 12 13 rings
-6 6 7 14 16 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AE37F300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.6585
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.199
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17696225541815935161
-10675989 125 18413385432200548993
-107951 10 17386006225360875346
-10906281 52 17915756451305189976
-11370993 70 18259988205780205038
-11513181 2 17627510437335919846
-11578080 2 17170992204576320065
-12035759 4 18199750254377235849
-12156800 1 14111548550995266586
-12363563 72 17559974253853817700
-12553582 1 18129117739104903440
-12788726 201 18201165390472954224
-13140716 1 18198625621670661089
-13149001 5 18126002916967999944
-133893 2 17973455308030555874
-14114211 68 18189920680380556479
-14725015 67 17835789077785547514
-14931854 50 18342176643884821348
-15420108 30 17044304065310503200
-16752209 62 18265331896847885978
-17909252 39 17416980426241807942
-19319366 153 18335978697203479543
-19591789 44 18052528065922895627
-20642791 13 17775290443453402432
-20642791 178 18051129186347302633
-20775438 99 16617834849172666974
-20905425 154 18057036917593233309
-21421861 104 18053393093341453689
-22393880 68 18129646613161948597
-23419403 2 17534940431621013923
-23559900 14 17770211666195404535
-25147074 1 17984142561379982585
-3004659 81 18335979792846595796
-3298306 158 18410848889039403463
-4409770 3 18048056330547104782
-474 4 18186518778530196095
-513532 50 17202457001531482625
-5265222 85 18191031303373972980
-6138700 20 18341325613806644866
-6669772 16 18055049202470860728
-7226269 152 18342178903649509048
-7471813 234 17981586196666178543
-9709674 26 17767957997812072905
-9981440 41 18261396688755433714
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.2
-9.11
-4.44
-1.66
-0.06
-3.49
--0.07
--4.75
--5.75
--1.62
-2.4
--0.69
--0.64
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1188.113
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971223.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971223.sdf
deleted file mode 100644
index 3a6f506a3eb5e898123452290cce8233f4027f0d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971223.sdf
+++ /dev/null
@@ -1,402 +0,0 @@
-49830646
-  -OEChem-10052115183D
-
- 73 76  0     1  0  0  0  0  0999 V2000
-   -2.3162    5.2720    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6251    5.1090    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1132   -3.3552   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0865   -0.2882    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3954    3.2881   -0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3626   -0.5383    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8842   -1.2727    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3780   -1.8191    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5285   -2.4081   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3955    4.0398   -1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.3018   -1.7649   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7587    3.3640   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8513   -1.5669   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8341   -3.7487   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4264   -2.7556   -2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9971   -2.2938   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2288   -1.3082    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6223    4.2758   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5198    2.0449   -2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5147    3.1412   -3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7608    0.9197    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5410    3.8989    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5157    2.9901    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8450    1.7721    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3472    1.2854    2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1020    3.3558    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0176    2.5034    2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1167   -2.2661    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6143   -2.5035    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8323   -1.8183    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0380   -2.5566    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5854   -3.8964    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8803   -0.4168    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9900   -3.9581    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7709   -4.6223    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2560   -1.8714    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0993    0.2475    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2850   -0.4785    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9523    5.0182   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4179    4.0518   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0555   -1.3221    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7689   -0.6237   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7176   -2.1114   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0132   -4.4648   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9611   -3.5698    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7470   -4.2235   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2551   -1.8495   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5924   -3.4399   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3411   -3.2350   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6720   -3.2581   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4642    4.6474   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9281    3.3650    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4685    2.2766   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7624    1.6188   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4659    2.1938   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9323    1.3007   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7999    2.7832   -4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0413    4.0755   -3.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1607    2.3988   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4314    1.4886   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5435   -0.4306    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0594    0.6316    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8545    4.2984    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4725    2.7870    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1152    5.3987    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4199   -0.8301    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6670   -4.4546    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9913    0.2051    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9044   -4.5458    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7493   -5.7063    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1950   -2.4185    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1233    1.3319    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2336    0.0393   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 65  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 54  1  0  0  0  0
- 19 55  1  0  0  0  0
- 19 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 23  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 60  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 62  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 63  1  0  0  0  0
- 27 64  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 67  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 68  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 69  1  0  0  0  0
- 35 70  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 71  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 72  1  0  0  0  0
- 38 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830646
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-73
-41
-21
-70
-36
-53
-40
-51
-76
-32
-10
-16
-54
-39
-71
-46
-62
-64
-26
-75
-28
-31
-24
-27
-68
-47
-77
-25
-15
-48
-35
-78
-69
-66
-17
-38
-60
-30
-44
-52
-67
-79
-45
-56
-37
-57
-63
-49
-11
-72
-22
-42
-61
-34
-58
-9
-65
-8
-29
-59
-33
-43
-23
-55
-74
-5
-14
-20
-50
-13
-19
-1
-12
-6
-3
-18
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.68
-10 0.3
-11 0.11
-16 -0.15
-17 -0.09
-18 0.28
-2 -0.57
-21 -0.02
-22 0.54
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.69
-29 0.12
-3 -0.57
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 0.59
-5 -0.73
-50 0.15
-53 0.37
-6 -0.71
-60 0.15
-61 0.37
-62 0.15
-63 0.15
-64 0.15
-65 0.4
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.49
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-3 12 19 20 hydrophobe
-4 9 13 14 15 hydrophobe
-5 4 6 11 16 17 rings
-6 21 23 24 25 26 27 rings
-6 29 30 31 32 34 35 rings
-6 30 31 33 36 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.9814
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.12
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 369 18411987953564672286
-10864689 126 18192417594711125245
-11093857 5 18267289937867813776
-11093857 51 17541105702196987484
-11513181 2 17985550197992849119
-11991303 11 17682703730595555774
-1361 87 18338224973630895149
-15264996 154 17685788212540206719
-15320467 1 17690279739472794281
-15419008 47 18410016520008839438
-15420108 30 17042310117948172680
-15775530 1 18128792241356675376
-15975801 100 17243296019813948012
-16067689 391 17053295927074040086
-16993438 75 17975146348266287841
-20764821 26 17473255475665872529
-21049683 271 18197511821245807910
-21133410 127 17757260858277198005
-23516275 137 16197897935331315820
-23559900 14 18341049722135049219
-25223398 141 18043250141450955444
-3103668 31 18266187123224836204
-3493558 16 18197219363847577659
-4066623 53 18408328795751396996
-4144715 1 18265339597761730243
-4409770 3 18122633743253355666
-474144 1 16959282662182148749
-86090 222 17684322319196699157
-9961470 85 18341610460881666969
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-739.51
-13.7
-8.48
-2.16
-0.89
-6.25
--1.07
--17.94
--1.25
--3.12
--0.63
-1.83
-2.85
-5.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1588.361
-
-> <PUBCHEM_SHAPE_VOLUME>
-408.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971227.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971227.sdf
deleted file mode 100644
index 8976a36dc850e1966a6442e5f74abe04cb35fb77..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971227.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-21700057
-  -OEChem-10052115183D
-
- 50 52  0     1  0  0  0  0  0999 V2000
-    1.7796    1.8666    0.2244 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3944   -1.7346   -1.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4436   -1.7864    0.9875 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9267    0.0544   -0.0645 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0518    2.5780   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0232    2.5036    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3845    0.8670   -2.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9728   -4.3513    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4700    3.1424    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6270    1.4018   -0.8391 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1841    0.5528    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6695    0.3393    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9325   -0.7637    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0836    1.3717    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5383    1.2130   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5924    1.1519    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1638   -0.8481    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3676   -1.8512   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5731    0.5969    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8768    0.8226   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9308    0.7614    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9612    0.1912    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8532   -2.0606    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0570   -3.0636   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2241    2.6082   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2999   -3.1683    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4371   -0.5579   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8240    0.5496    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6383   -0.5898   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7756   -0.9483   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1624    0.1590    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0694   -1.0075   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4114    1.0541    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3333   -0.2521    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3313   -0.1462   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0126    1.3825   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1049    1.2616    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6032    0.0095    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4197   -1.8217   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3427    0.7351   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4228    0.5658    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8211   -2.1360    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6181   -3.9183   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4832    3.0960   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2518    0.4744   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7962   -0.8862   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5062    1.1577    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1267   -1.5371   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8290    0.4484    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4447   -5.0075   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 25  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21700057
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-22
-21
-19
-25
-18
-7
-1
-9
-10
-24
-6
-11
-23
-16
-3
-8
-15
-20
-5
-14
-12
-4
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 1.2
-10 -0.32
-11 0.44
-12 0.11
-13 -0.14
-14 -0.01
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-23 -0.15
-24 -0.15
-25 0.57
-26 0.08
-27 -0.15
-28 -0.15
-29 -0.14
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.06
-45 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.65
-50 0.45
-6 -0.65
-7 -0.44
-8 -0.53
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-1 9 acceptor
-6 13 17 18 23 24 26 rings
-6 14 15 16 19 20 21 rings
-6 22 27 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-014B1DD900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.8705
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.54
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15410888574266620856
-10066227 49 18408041810611707171
-10299344 5 18272371996986259309
-11386260 185 17022908985850899492
-11719270 70 16773806904765170317
-11991303 11 13840273615007236385
-125118 31 9511192841300567431
-12539765 74 11242239737535770241
-12838863 1 18115018586245210290
-13533116 47 18341894104120211248
-1361 4 18337954605413367343
-13668630 136 17822009839842759603
-13673619 4 18187644678431627701
-13782708 43 18259985937789578334
-14118638 360 18412271648675932076
-14251764 18 17917433172530789241
-14347332 77 18410857620645145293
-14359421 15 17677610861250005386
-15119646 104 18342177756360231258
-15152005 1 18123750847126374158
-15183329 4 17632021935565713913
-15198563 99 16660633022046183189
-15320294 125 17775559836696899479
-15328684 2 17632309942570270689
-15352257 5 18334015029697364171
-15475509 35 18131343103637176322
-16994733 274 9511455607309877959
-1768 124 18130787828611529822
-19301679 30 18130793295872334148
-1979834 28 16415203338954414340
-19841028 212 18409448081050414146
-20028762 73 18271243799494408014
-20165401 70 18413385436490007726
-2026 5 18335136441406171907
-20771845 140 16845291627042790934
-20771845 171 17822299016118312756
-21130935 74 18411140247041596793
-21307412 95 17531259335368647955
-21344244 181 18040718069072509618
-21344244 78 16415760825609650344
-21360443 89 18116144469541934826
-23522609 53 18055947417909895161
-23559900 14 18189615124139824193
-23569943 247 18263646173871890747
-255183 451 18335426712854875140
-33532 11 18411417332810046623
-3472631 163 11025807478897909456
-34797466 226 16950282948443585668
-406291 66 18267019467114500562
-4066623 53 15502378907625025454
-4073 2 18054787557474271537
-4149490 64 18261671588405590178
-439807 62 18411699868084386779
-44880568 143 17167857552554644325
-474113 269 18201431446817245863
-4756326 101 14491913501595654982
-5104073 3 16557904697296355619
-513202 73 18335701594714245669
-54039377 194 18341333284929797062
-5718773 13 18337107865527375082
-57527295 17 17170111431512113344
-6438161 24 18412258437276615955
-6441014 3 17545317476467976722
-70251023 43 18262799558898340144
-9555976 147 17559686027220050129
-96874 4 18272927207029415831
-9831232 110 18339081463118958134
-9962374 69 18339632438428984710
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.25
-25.65
-3.46
-1.29
-34.82
-1.6
--0.11
-20.9
-0.5
--9.62
--0.05
-0.3
--0.35
--1.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1305.863
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971245.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971245.sdf
deleted file mode 100644
index de723e1cb92ca4a0bff04f732730ad28d7f90ff9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971245.sdf
+++ /dev/null
@@ -1,481 +0,0 @@
-49830408
-  -OEChem-10052115183D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    3.0919    1.3017    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3598   -0.1450    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9971   -2.9136   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2283    3.4229   -0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2241   -1.4803   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1293    1.5564   -0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7440   -2.1409    1.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0185    3.5274   -1.4473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3845   -0.5787    3.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5646   -0.5484   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3011   -1.1556    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0652   -1.9077   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8747   -2.4961    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0257    1.2137    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5011   -4.2201    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8001    1.6384   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9187    2.1434    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4675    2.9929   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5860    3.4980    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3605    3.9228    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4488   -0.3390    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3521    0.9953   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4161   -2.5540    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0346    2.8055   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7657   -0.7715    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8707   -1.6236   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2340   -3.8613   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4420    1.6284   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7019   -2.8582   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8923   -4.0071   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2140    2.9059   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0862    0.0484    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3318   -0.5982   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3772    0.1773   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5279   -0.8494    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8241   -1.2834   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4523   -1.8070    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9029   -2.2161   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0735   -3.2442    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1911   -2.4149    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3150   -4.5480   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8726   -4.2093    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7134   -4.9780    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1398    0.9179   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8723    1.8312    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2796    4.2216    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1127    4.9809    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2022    4.4035   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7399   -0.7333   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3729   -4.7255    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4182    1.1657   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4265   -3.0233   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7491   -4.9932   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0105    3.4824   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6104   -0.0339    4.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3846   -1.5890    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 55  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830408
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-144
-94
-65
-132
-21
-14
-105
-149
-142
-83
-156
-50
-36
-155
-161
-61
-139
-174
-133
-176
-179
-124
-183
-64
-60
-165
-85
-51
-89
-157
-95
-160
-109
-72
-98
-116
-117
-113
-29
-15
-90
-185
-123
-20
-181
-120
-22
-32
-118
-46
-104
-10
-188
-192
-103
-74
-143
-100
-171
-147
-150
-26
-134
-31
-145
-67
-24
-91
-79
-107
-18
-172
-84
-140
-159
-177
-2
-167
-136
-191
-189
-102
-127
-170
-92
-97
-71
-182
-57
-137
-99
-28
-148
-138
-153
-78
-111
-76
-66
-49
-194
-88
-158
-110
-58
-125
-166
-40
-190
-173
-146
-112
-48
-37
-3
-75
-63
-59
-55
-168
-184
-81
-80
-93
-6
-169
-12
-115
-187
-152
-44
-128
-39
-175
-70
-130
-7
-77
-56
-151
-186
-73
-126
-131
-86
-87
-135
-193
-38
-62
-68
-162
-42
-69
-11
-19
-82
-25
-108
-54
-114
-141
-154
-52
-122
-17
-34
-129
-178
-8
-96
-45
-35
-121
-106
-164
-23
-41
-30
-180
-9
-53
-13
-119
-43
-27
-47
-101
-16
-163
-33
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 -0.15
-17 -0.15
-18 0.1
-19 -0.15
-2 -0.84
-20 -0.15
-21 -0.2
-22 0.36
-23 0.14
-24 0.72
-25 0.14
-26 -0.18
-27 -0.11
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 0.16
-32 0.72
-4 -0.6
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 0.33
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-56 0.37
-6 -0.62
-7 -0.57
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 4 donor
-1 6 acceptor
-1 9 donor
-3 5 7 23 cation
-4 4 6 8 24 cation
-5 5 7 21 23 25 rings
-6 14 16 17 18 19 20 rings
-6 2 3 10 11 12 13 rings
-6 5 23 26 27 29 30 rings
-6 6 8 22 24 28 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.3269
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.091
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18339091474634860405
-11513181 2 18201165356049776559
-12788726 201 18336831991562376785
-13383661 66 17553806066361891926
-13402501 40 17405995054733002839
-1361 2 17548422956892001775
-140371 6 18410565193949527773
-150020 26 17772481088085754031
-15219462 58 17059783200095585552
-17974551 9 16913113743250232624
-18681886 176 18123190366609186320
-19315092 285 17098028767191098123
-19319366 153 17248640015976683820
-20764821 26 18119816802646733359
-21133410 62 17397527084871289359
-21315764 371 16701167759117740903
-21421861 104 18262250992342078049
-23559900 14 18341336617338881727
-394071 54 17908170976910563251
-4280585 95 18122077403339200694
-474144 1 17827342582025583288
-484985 159 15800956636865066322
-5265222 85 16896253716502879846
-5309563 4 17979645855423048127
-563151 74 16698888273701928282
-5895379 119 18409730625552661034
-6823239 73 18270977742890198742
-7399639 24 18058995289795186779
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-612.83
-9.03
-6.52
-2.13
-8.5
-1.04
-1.42
-3.31
-1.85
-2.69
--2.17
--3.72
-0.45
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1348.073
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971289.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971289.sdf
deleted file mode 100644
index e836ef04fee63255eefee914c1bb95f94a216867..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971289.sdf
+++ /dev/null
@@ -1,225 +0,0 @@
-4589745
-  -OEChem-10052115183D
-
- 30 31  0     0  0  0  0  0  0999 V2000
-    3.9022   -0.7750   -0.7642 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2028   -0.0334    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1402   -2.1197    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0980    1.3139    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4124    1.3661    0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7203    0.9316    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1965   -0.8626   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8218   -1.3595    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8891   -0.3053   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9173   -0.0870   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1682   -1.0808    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2083   -1.1392   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2636    0.1916   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2592   -0.4183   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7087    1.2005   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1608    0.8341    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8382    1.6734    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3851    0.6696    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4462    0.3029   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3670   -2.0472   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6566   -1.4673    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7951    0.7756   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9422    1.9856   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0799    1.0457   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2580    2.6145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6356    0.9241    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4854    1.8196    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7730   -2.2689    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4031    0.3183   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0708    1.7484    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  2  3  0  0  0
- 12 20  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4589745
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-4
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.24
-10 -0.15
-11 -0.15
-12 -0.18
-13 -0.15
-14 0.12
-15 0.28
-16 0.77
-18 0.64
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-28 0.45
-29 0.4
-3 -0.53
-30 0.4
-4 -0.57
-5 -0.66
-6 -0.85
-7 0.03
-8 0.08
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-5 1 5 14 16 18 rings
-6 7 8 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-004608B100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.0137
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.556
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-106641 1 16950857985094275929
-11132069 177 17458062660184868223
-11471102 20 18059858359478569454
-12119455 92 18272930526875248351
-12236239 1 16343989108778881006
-12251169 10 16877940559450583166
-12596602 18 15285368318493040333
-12633257 1 17822564005818154340
-13464513 79 9151167649588317388
-14178342 30 17603597335284569603
-14911166 2 13973958792953426919
-14993402 34 16200434680017273542
-15209294 21 18187928344426831701
-15295992 7 18337670918280203056
-16752209 62 14189300318164235207
-18186145 218 18335976506368621502
-187816 3 14117519848226969287
-19784866 170 17531248314577004565
-200 152 14045747036216697204
-20645477 70 17917998244034622646
-21618674 57 18335415764508321362
-21637258 2 11530765946333375229
-22224240 67 17748829614310040057
-231179 274 18411697656286934213
-23379529 103 11165927085048895981
-23402539 116 18409441513960489676
-23402655 69 17846778503014680237
-23559900 14 18114758048875020374
-25 1 18413384332698587078
-2838139 119 18060414690761456153
-2916195 48 18411133666724730009
-351380 180 18343864411492356305
-4072396 5 18130497558068869194
-427121 178 17822297838352638019
-4325135 7 18060416942083195053
-465052 167 13407089080310055185
-474 4 18411702093125456869
-5104073 3 18259982677930805834
-58807428 26 17312821559159207603
-59755656 520 18333728022401953647
-633830 44 18410005546356562887
-8272917 22 17988366953282881478
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-346.71
-10.79
-1.66
-1.15
-2.62
-0
--0.06
--6.82
-0.56
-0.2
-0.51
-0.27
-0.32
-0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-729.157
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971430.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971430.sdf
deleted file mode 100644
index 531862b47f3abdff7be1e9ca4c1fdfa4dc781d40..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971430.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-18767859
-  -OEChem-10052115183D
-
- 59 62  0     1  0  0  0  0  0999 V2000
-   -0.9639   -2.7334    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4781    0.5087    1.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7659   -1.1703    1.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9326    3.2349    0.9975 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3222    1.0084    0.5654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4878    3.7192   -1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4787    1.8505    0.8057 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.9452    1.8177    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0197    1.3732   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1654    0.1359    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7174   -0.0675   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4871   -0.5832    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9857    0.6376    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5504   -1.6066    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9000   -0.9508    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8521    1.7027   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7403   -2.1176    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5455   -0.3943   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6104   -1.0721   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3050   -1.4904   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8307   -0.7589    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6409   -1.8382   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2665   -1.7257   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3313   -2.4033   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1667   -1.1067    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5211    2.5684    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0000    1.8441   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5718   -1.6464    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1593   -2.7302   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0741   -2.4156   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3195    3.5510    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8218    2.8591   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9196    1.2403    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5109    2.1891   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6080    2.4943    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6280    2.0116   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1099    1.5106   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1419   -0.1363    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6521    3.5621    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9513    3.2667    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5614   -2.2337    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2988   -3.0983    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1388   -1.7172    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8433    0.3778   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5253   -0.8303    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5815   -1.6408   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5301   -0.3403    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3534   -1.9799   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0258   -3.1857   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8915   -0.9569    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4293    2.4899    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4931    1.1885   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6159   -1.9115   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9413   -3.7668   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3153   -1.6130   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2859   -3.0403   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9573   -3.0522   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8624    4.2514    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9705    3.0114   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 39  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 31  2  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 26  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 45  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 46  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18767859
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-52
-29
-61
-41
-33
-75
-68
-35
-70
-66
-47
-65
-38
-53
-50
-71
-46
-42
-9
-34
-20
-40
-39
-23
-49
-24
-74
-57
-64
-69
-56
-72
-30
-15
-59
-28
-63
-17
-44
-62
-73
-58
-54
-60
-48
-51
-45
-36
-16
-3
-12
-27
-21
-67
-10
-19
-32
-76
-5
-25
-18
-14
-37
-26
-22
-13
-43
-31
-11
-7
-8
-4
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.57
-10 0.56
-11 -0.14
-12 -0.01
-13 0.14
-14 0.62
-15 0.03
-16 0.03
-17 0.3
-18 -0.15
-19 -0.15
-2 -0.82
-20 -0.15
-21 -0.15
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.42
-30 0.14
-31 0.16
-32 0.16
-38 0.4
-39 0.36
-4 -0.99
-40 0.36
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-59 0.15
-6 -0.62
-7 0.27
-8 0.37
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 4 cation
-1 4 donor
-1 6 acceptor
-6 11 18 19 23 24 29 rings
-6 15 20 21 22 25 28 rings
-6 3 5 10 12 13 14 rings
-6 6 16 26 27 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-011E5FF300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.5262
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17897757321741211513
-10670039 82 17749111076116973188
-11331351 85 18200881785904276713
-11796584 16 16200165329918291223
-12107698 1 18412824694576375302
-12633046 712 16988838367627847363
-12788726 201 18189318204186157345
-131258 38 14900532871198232759
-13140716 1 17971457525425713793
-1361 2 17770495653664426144
-13617811 41 17895199951836196111
-13782708 43 18411143519859936654
-13911987 19 17823123700613769619
-13944108 23 16389298548394175932
-14251757 17 18341057315858086064
-14347332 77 18341892978458795939
-14910302 57 18202557401915338091
-14955137 171 18044956794668255195
-15219462 58 18040438758954455659
-15276724 80 18413394228704112015
-15324884 4 17403754727568035304
-15361156 5 18339658809517502892
-21641784 216 17749100093885890157
-22393880 68 18262515884254652416
-23559900 14 18199188383083058842
-23569914 152 17619602723806892935
-244849 19 17774703308454163344
-25147074 1 17896028841643005907
-283562 15 18261381287392710633
-350125 39 18261115110751657889
-4098825 35 18340495491286459040
-460360 51 18042116566558906946
-46194498 28 18272094911545344054
-469060 322 17603876611069362161
-508706 21 18041290889224130074
-5252454 2 17825108103768173181
-70251023 43 18341608287089475255
-7399639 24 18056469780622257248
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-627.77
-13.38
-4.21
-1.99
-6.27
-2.71
--0.43
--3.81
--3.86
--1.67
--0.98
--0.55
--0.65
-2.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1362.255
-
-> <PUBCHEM_SHAPE_VOLUME>
-340
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971485.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971485.sdf
deleted file mode 100644
index a8d91c60df3d184cd381caf4a592293519b3005e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971485.sdf
+++ /dev/null
@@ -1,534 +0,0 @@
-49830416
-  -OEChem-10052115183D
-
- 80 86  0     0  0  0  0  0  0999 V2000
-    3.8207   -3.8217    1.3925 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4793    0.6112    2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1371   -1.3582    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9502    1.9737    1.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5154   -2.4717   -0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1356   -0.8432    1.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0552   -3.5494    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8982    2.1356   -2.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9412   -0.8299    1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5821    0.0003   -1.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7621    0.5416   -3.9935 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3526    0.8903    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1238    2.6146    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4391   -0.0827    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1157    1.5497    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1168    2.7054    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4032   -2.8024   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2904   -2.1246   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0247   -2.7548   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7762   -1.7986    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4277    2.0589   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9745    4.0818    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3127   -3.3130    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1646   -1.7789    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5963    2.7887   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0823   -1.2427   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6617   -3.6914   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1431    4.8115   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8291   -2.1974   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4540    4.1649   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8017   -2.7155   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0501   -3.6717   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3894    0.8289   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4191   -1.6621   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6654   -2.8370    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7052    0.4232    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9148   -1.1253    2.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3355   -0.6758    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2873   -0.7178   -4.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7719    0.4866    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5016    1.5666    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7902    2.6242    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8889    1.5087    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4662    3.6244   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5648    2.5086    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8535    3.5665   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8680    1.3307    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5893    0.3388    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6255    3.2789    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8059    3.2057    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8745   -0.6101    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0208   -0.8288    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9367    2.0163    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5518    1.0188    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6007    0.9989   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4846    4.6154    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0927   -4.4460   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1041   -1.5466   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0291    5.8826   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8077    4.7447   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8684   -2.7729   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5449   -4.4018   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6052    2.7465   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4102   -0.1762    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0325   -2.6650   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7443   -2.7852    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1500    1.2507    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0006    0.5414   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3841    0.5150    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3253   -0.3345    3.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3720   -2.0664    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8674   -1.1981    3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2163   -0.9561   -5.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4207    0.0744    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9242    0.9305    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7089    2.6785    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4543    0.6890    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9123    4.4477   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6450    2.4635    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3799    4.3449   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 38  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 33  1  0  0  0  0
- 11 33  2  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 55  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 56  1  0  0  0  0
- 24 31  2  0  0  0  0
- 25 30  1  0  0  0  0
- 26 34  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 57  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 34 39  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 36 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 37 72  1  0  0  0  0
- 38 40  1  0  0  0  0
- 39 73  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 74  1  0  0  0  0
- 40 75  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 76  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 77  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 78  1  0  0  0  0
- 45 46  1  0  0  0  0
- 45 79  1  0  0  0  0
- 46 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830416
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-182
-169
-179
-56
-68
-81
-50
-153
-39
-147
-51
-163
-173
-108
-146
-139
-98
-120
-161
-118
-142
-91
-171
-76
-23
-148
-160
-64
-165
-75
-150
-125
-65
-137
-1
-110
-83
-124
-104
-119
-86
-77
-114
-154
-73
-46
-82
-145
-67
-2
-69
-134
-183
-48
-180
-7
-36
-47
-22
-181
-72
-19
-80
-100
-106
-84
-85
-88
-93
-107
-158
-113
-151
-53
-15
-130
-24
-102
-20
-35
-40
-26
-54
-185
-184
-135
-167
-175
-144
-29
-41
-136
-117
-57
-89
-157
-30
-131
-18
-140
-74
-126
-159
-70
-96
-143
-27
-112
-103
-8
-97
-176
-132
-62
-90
-11
-49
-12
-152
-37
-121
-129
-58
-79
-34
-43
-63
-172
-178
-61
-166
-55
-105
-5
-123
-177
-52
-95
-168
-164
-10
-44
-60
-138
-127
-141
-133
-94
-92
-162
-78
-128
-4
-174
-45
-38
-99
-16
-9
-101
-17
-149
-71
-116
-155
-3
-33
-59
-31
-13
-21
-170
-14
-87
-115
-109
-25
-111
-156
-122
-42
-66
-28
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-64
-1 -0.16
-10 -0.62
-11 -0.62
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.1
-17 0.17
-18 -0.2
-19 0.05
-2 -0.56
-20 0.1
-21 -0.15
-22 -0.15
-23 0.24
-24 0.12
-25 0.1
-26 0.36
-27 -0.15
-28 -0.15
-29 -0.18
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.72
-34 -0.15
-35 -0.05
-36 0.37
-37 0.37
-38 0.57
-39 0.16
-4 -0.84
-40 0.2
-41 -0.14
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-5 0.33
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.84
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.37
-65 0.15
-66 0.15
-7 -0.57
-73 0.15
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.6
-80 0.15
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 cation
-1 8 donor
-1 9 donor
-3 5 7 23 cation
-4 8 10 11 33 cation
-5 1 5 23 29 35 rings
-5 5 7 17 18 23 rings
-6 10 11 26 33 34 39 rings
-6 16 21 22 25 28 30 rings
-6 19 20 24 27 31 32 rings
-6 2 4 12 13 14 15 rings
-6 41 42 43 44 45 46 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1000000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-182.0237
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.454
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18338802333415904309
-10838868 217 18264480694496375605
-11399510 152 17533532082186164107
-12422481 6 17386273415307676495
-12539747 167 17130122420800367935
-12608794 3 17749380516063187355
-13383668 362 18113910355458432091
-15484559 13 14332540311927127539
-15722582 15 17096915881509961901
-15840311 113 18339361864712462795
-20156587 77 13262680288106671933
-21792938 324 17969491620152050220
-4112364 45 18341623586074389011
-4408954 64 14129058080864116221
-508180 173 17976013944513482559
-6201320 77 15864892245893123632
-6677587 24 17704079465142645581
-9555976 147 18118685667106445019
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-898.92
-18.59
-6.63
-3.21
-31.75
-2.18
-2.63
-20.59
--13.77
--2.4
-0.73
--3.45
-0.18
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1971.738
-
-> <PUBCHEM_SHAPE_VOLUME>
-488.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971519.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971519.sdf
deleted file mode 100644
index 8f6a76a854f9e4f2247e9448d07fc02ec0107f1f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971519.sdf
+++ /dev/null
@@ -1,212 +0,0 @@
-49830782
-  -OEChem-10052115183D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    4.9797    0.3700   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4304    1.1263   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6181    2.1964    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2391    2.3681    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4226    0.2449    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4708   -0.7882    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7755   -0.0755   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9407   -0.4872   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3974    1.6563    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9223   -2.1139   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2468   -1.3902   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2871   -2.4078   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6226   -0.3412   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6231   -0.3436    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9871   -0.0517   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9876   -0.0543    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6696    0.0917   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2106   -2.9372   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3072   -1.6163   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4302    1.2855   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6110   -3.4456   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1057   -0.4494   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1065   -0.4536    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5184    0.0623   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5193    0.0580    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6890    1.9645    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2503    3.3837    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830782
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.19
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.19
-18 0.15
-19 0.15
-2 0.3
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-27 0.4
-3 -0.71
-4 -0.88
-7 -0.15
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 4 donor
-3 3 4 9 cation
-5 2 3 5 7 9 rings
-6 5 6 7 10 11 12 rings
-6 8 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.1479
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.537
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10493431 412 18270411469128501609
-10498660 4 18410291376340700557
-10608611 8 18273210915494063360
-10989021 7 18123751121781344467
-11132069 177 18411421695905793853
-11640471 11 17749398031071169788
-12173636 292 18338797797676907557
-12236239 1 17676486159506187378
-13140716 1 18194690499841200211
-13538477 17 18187358826930461578
-13764800 53 18339086999310157673
-14614273 12 18188204287285218421
-15219456 202 17917716777346990358
-15669948 3 18408878551117229315
-15775835 57 18187646855995682464
-16752209 62 18335972138851312655
-16945 1 18410574011406856903
-17357779 13 17986372581419596295
-18186145 218 17917160385713580326
-19049666 15 17916595219573014558
-19868273 325 18409167748618873695
-200 152 15936402381539706587
-20510252 161 18342742896899837665
-22802520 49 17987250931826965766
-2297311 6 18341065102533566806
-23175994 123 16988853786808294896
-2334 1 17834113426680972011
-23402539 116 18341323465842929838
-23419403 2 17687144958380410333
-23557571 272 18272378598234922820
-23559900 14 18271811169026484782
-23598294 1 18335974328841496555
-2748010 2 18122897900953252183
-350125 39 17690006639329032081
-474 4 17096940281166370532
-7097593 13 17826773877212138050
-7364860 26 17839181062471888457
-77492 1 17676205779756673698
-81228 2 18411708711648896283
-9709674 26 18342746195604208254
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-327.64
-6.64
-2.16
-0.96
-4.93
-0.35
-0
-0.26
-0
--2.52
-0
-0.85
--0.09
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-739.41
-
-> <PUBCHEM_SHAPE_VOLUME>
-174.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971534.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971534.sdf
deleted file mode 100644
index 4139d18ba5d4039c09746c6f2a51649492609c5f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971534.sdf
+++ /dev/null
@@ -1,180 +0,0 @@
-20244403
-  -OEChem-10052115183D
-
- 18 19  0     0  0  0  0  0  0999 V2000
-   -0.5956    1.4917    0.0048 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5294    1.0574   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3220    0.5801   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5228   -1.2356    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8189   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9447    0.7203    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5606   -1.0680    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4241    0.0017    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9963   -1.4443   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1997    1.3323    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8510   -0.0019    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2018   -0.7617   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8757   -2.1042   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9676   -2.5286   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3340    2.4071    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1409   -1.3063   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0428   -2.1289    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5371   -1.2677   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20244403
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.08
-10 0.16
-11 0.71
-12 0.16
-13 0.15
-14 0.15
-15 0.15
-16 0.15
-17 0.37
-18 0.37
-2 -0.57
-3 -0.62
-4 -0.8
-6 0.04
-7 -0.15
-8 -0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-5 1 5 6 7 8 rings
-6 3 5 6 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0134E7B300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-25.4912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.436
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18343022185474560726
-10608611 8 18409444795447781613
-11132069 177 18413101745224983648
-11471102 20 18410288090664053036
-11769659 78 18409442570538508851
-11806522 49 18265891544092814975
-12032990 46 18410580595143289807
-12932764 1 17458337499210045107
-13380535 76 18337109063844278178
-14144814 61 18412263930312791227
-14325111 11 18410856572672475457
-15442244 35 18123753045525643202
-15775835 57 18413111666610097220
-16945 1 18410856551371614856
-17844478 74 18040720255537468293
-18186145 218 18114461180212722303
-193761 8 17546165203646333184
-20201158 50 18408604742672823354
-20645477 70 18340200804742582343
-20871998 22 18054510197567094110
-21501502 16 18337957766392875952
-21501925 9 18410282636045115571
-23402539 116 18340195337132695654
-23402655 69 18340761577142004541
-23463225 33 18409729547352248076
-23552423 10 18333170561305466478
-2748010 2 18050290567996436340
-3248919 1 17240490233822474707
-3312278 4 18411984650259586665
-528886 8 18411695508766272114
-63268167 104 18413111653788525089
-8809292 202 18260555502077382603
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-234.97
-5.69
-1.6
-0.6
-2.09
-0.11
-0
--0.43
-0.01
--0.15
-0
--0.03
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-501.065
-
-> <PUBCHEM_SHAPE_VOLUME>
-131.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971606.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971606.sdf
deleted file mode 100644
index 65109c23343d3d00feecac4dfef182d904c23168..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971606.sdf
+++ /dev/null
@@ -1,404 +0,0 @@
-49830504
-  -OEChem-10052115183D
-
- 51 53  0     1  0  0  0  0  0999 V2000
-   -3.9637    1.9265   -1.6304 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9893    1.9909   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0799   -3.4934    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2251   -1.5156    0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3310    1.7964   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5562   -2.0689    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5315   -1.3416   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0052   -2.0841    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8147    0.0060   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1468   -2.0191   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7134    0.6760   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0577   -2.2731    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2077   -1.5748    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0453   -1.3490   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3285   -0.0013   -1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6356   -0.2353    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3404   -2.2716    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2888   -0.2084    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9094    2.4567    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5543   -1.6018   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5028    0.4613    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8805    3.6136    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8946    0.4595    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8613    4.1534    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0043    1.5176   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0017    0.0690    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2333    2.1474   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1861    0.7636    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4968   -3.1159    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1540   -0.5306    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0155   -2.4966    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3315   -2.6983    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0080   -1.0803    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2996    0.5222    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9365   -3.0687   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5244   -1.8763   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0294    0.5154   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2968   -3.3352   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4419    0.3662    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8849    2.7902    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1867    1.6711    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4236   -2.1623   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5479    1.5240    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8946    3.2867    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6323    4.4144    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5651    4.9857    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1485    3.3794    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8644    4.5182    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9594   -0.7475    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3709    2.9780   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0784    0.4993    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 27  2  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 35  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830504
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-91
-38
-69
-102
-33
-19
-42
-17
-50
-81
-83
-8
-114
-54
-100
-43
-93
-57
-86
-49
-111
-27
-99
-84
-55
-62
-20
-113
-92
-35
-51
-107
-22
-23
-5
-112
-39
-95
-87
-6
-31
-21
-53
-36
-58
-101
-16
-77
-37
-41
-65
-76
-67
-89
-106
-104
-60
-30
-28
-68
-108
-72
-45
-82
-44
-116
-11
-94
-40
-96
-71
-7
-47
-25
-9
-78
-34
-98
-97
-73
-56
-29
-66
-103
-52
-26
-32
-14
-2
-80
-64
-109
-90
-3
-4
-75
-46
-74
-115
-79
-61
-48
-110
-70
-59
-85
-24
-13
-12
-105
-10
-18
-15
-88
-63
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-10 -0.15
-11 0.08
-12 0.54
-13 0.09
-14 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 0.28
-2 -0.36
-20 -0.15
-21 -0.15
-25 0.19
-26 -0.15
-27 0.16
-28 0.16
-3 -0.57
-30 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-42 0.15
-43 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-6 0.44
-7 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 24 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 13 16 17 18 20 21 rings
-6 5 23 25 26 27 28 rings
-6 7 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.195
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 10375330949877199634
-10638233 991 18271814475898205689
-10670039 82 18126856992589049019
-10677351 27 11599437087481091701
-11135609 127 18059850697373113744
-11720765 8 18200036115333889486
-11991303 11 17989483018543279191
-1200032 147 15864938537667935438
-12047536 79 13551460471749224406
-12623949 98 7781526919196179912
-12661589 4 9367342682655634416
-131258 43 8862388699651653338
-13782708 43 10953729006602319521
-13878862 14 17677314018526277127
-14211702 104 10087639304031032207
-14251740 57 9439407934667203624
-14461889 52 16950861266285630771
-14528608 73 18334861580425285167
-14556957 393 16701754781819342872
-14739800 52 18334284384323539986
-14790565 3 18266743468267824537
-14904525 67 18272374114511671721
-14931854 50 18268730358825295636
-15183329 4 18130516231937734711
-15510800 12 9439135217176782500
-17857418 61 11527654268339561663
-1813 80 13110973007001876258
-19053607 189 18122345937790860220
-1979834 28 11241978052976659256
-20715895 44 18410009979401297704
-21033648 29 18187369869475852948
-21049683 118 17749104508833027346
-21968339 14 17561081454221750232
-22864921 267 11242241935994419109
-23559900 14 18272092652361605766
-25122255 55 11239997862984784549
-2838139 119 18335975389914715759
-3388396 114 17203061780710263592
-3472631 163 18410297999312315471
-34797466 226 18201443554050712223
-3504750 166 11602814706240448875
-44249763 50 18339076107009454775
-44317340 157 18272657852376243262
-5109719 28 18189909784070138761
-53794403 172 18042137616183614516
-56633871 153 7925911461176271697
-57307002 19 18124579037037455224
-5951187 136 18410854391641349320
-59682541 52 17274825705456623062
-60123966 16 17988653999675680748
-6176135 31 18187081814626082988
-6695519 79 18190488067341657395
-6697151 62 16666521868701909579
-6898599 12 18129941307858547087
-7970288 3 12031518635826611900
-9849439 229 18262226811481075098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-547.25
-19.96
-4.16
-1.7
-14.75
-2.7
-0.2
-18.69
-3.37
--6.84
--1.83
--2.72
-0.2
-4.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1175.205
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971649.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971649.sdf
deleted file mode 100644
index 9265630c6fb5aee87c654bbf4f2ad10d1a0e2dee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971649.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-49830376
-  -OEChem-10052115183D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -6.5977   -2.3874    0.4458 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9335    1.0293   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0255   -1.1181   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7112    0.1092    1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4202    0.5344    1.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3149   -0.8281    0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5924    0.4263   -0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5186   -0.2189   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0917   -0.4503   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3088    0.0534    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6791    0.2734    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1037   -0.2730   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2727    0.2187   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6092   -1.7434   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2019    0.6201   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6529   -0.8954   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4740   -0.0542   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2369   -1.9660   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1704    0.3977   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6088   -0.2555    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0352    1.6866   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7606    1.1198   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0818   -0.1765   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7315   -1.0642    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1580    0.8778    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7385    0.7390    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0063   -0.4976    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3163    0.6857    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1982    3.1574   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5151   -0.4833   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2893   -2.5889   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5629    1.6340   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9202   -0.0995   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1252   -2.9788    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7926    1.2775   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3006   -2.0862    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2917    0.3078    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7208   -0.0441    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9359    1.8040   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2872   -1.8359    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1570    1.3055    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3116    0.9470    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8801   -1.1276    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3760    0.8488    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2358    3.4242   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5832    3.5106   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9012    3.6876    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 16  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 37  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 39  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830376
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-25
-23
-13
-12
-30
-6
-28
-27
-17
-3
-20
-7
-26
-9
-19
-15
-8
-21
-1
-14
-32
-33
-31
-10
-11
-24
-18
-29
-34
-4
-16
-22
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 0.1
-11 0.31
-12 -0.15
-13 0.31
-14 -0.15
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.14
-22 -0.15
-23 0.69
-24 0.19
-25 -0.15
-26 0.16
-27 -0.15
-28 0.16
-29 0.14
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.15
-4 -0.9
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.62
-6 -0.55
-7 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-6 20 21 22 24 25 27 rings
-6 5 7 11 13 26 28 rings
-6 8 10 11 12 13 17 rings
-6 9 14 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.3223
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.911
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18408601457339288251
-10050765 1 18049161068648517503
-10299344 5 17240763994826886347
-10319688 140 16987450706824278918
-11135926 11 18187637008016163167
-11315181 36 17346601864406649497
-11409948 35 18271530777083718238
-11638347 137 14851605475023304217
-11719270 70 18335702719457899010
-12089408 11 17894631465996932254
-12133447 93 18339936904366047469
-12236239 1 17458624549924763654
-12664476 115 18409728461960450753
-12741549 16 12613026228908227310
-12838862 33 18337941342791253733
-13668630 136 8502654813552668363
-14028597 1 17023458655771189873
-14118638 360 16343431613449723850
-14170010 4 16989126478877598040
-14251764 18 17603303764851342615
-14251764 46 18413109471902901454
-14294032 229 18334849520172780511
-150020 25 17917434206937224461
-15183329 4 18040437685808301501
-15289351 153 17988639637036108362
-15328684 2 17750221535485415121
-15419008 47 17989484113253517609
-15461852 350 17775558772209491887
-15510794 2 17918278653854201415
-1577012 14 18260545598336283603
-15840311 113 17894916265827392076
-15849732 13 17775568649864379645
-16989713 51 17916581098559920399
-17093844 174 18409731756052173705
-18335252 114 15985098622484924088
-18608769 82 18412544323411495309
-19301679 30 16806431532622973442
-20157964 124 16559035995860934246
-20554085 129 18342451543894641442
-21033648 29 17702367620311938018
-21130935 74 18334856074362082363
-22224240 67 18333730229993836858
-23522609 53 17241915158312081469
-249057 3 15841548600359736148
-335507 130 18342460387522194367
-4073 2 18041007224337091843
-4340502 62 15502377829145069546
-44280117 145 17774718775686294583
-44802255 64 17561076979118880173
-5385378 56 18187080607660943474
-5758199 1 18333169462089549899
-6081469 158 17918280831892957852
-636775 72 18341049623962854385
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.76
-29.16
-1.78
-1.2
-14.15
-0.33
--0.03
-10.58
--3.28
-4.45
-0
--2.93
-0.11
-1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1242.727
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971801.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971801.sdf
deleted file mode 100644
index 0042b54563a08f524df05d6fdb37dbed301eefb8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971801.sdf
+++ /dev/null
@@ -1,210 +0,0 @@
-10398257
-  -OEChem-10052120433D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-   -1.2338   -2.8016   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1079    1.3151   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6829   -1.6534   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1386    1.8138   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4738    1.5389    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3743    0.7356    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6383   -0.6287    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5707   -0.4970    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1903    0.8335   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6901   -1.6900   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4770    1.6248    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9794   -1.0742    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9498   -0.7721    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7969    1.1767    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0496   -0.1829   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8594    0.2616    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1226    2.3317   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0882   -2.5878   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3044    2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2048   -2.1400   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3391   -1.7865    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6162    1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0700   -0.5530   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9274    0.0829    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10398257
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 0.54
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 0.4
-18 0.37
-19 0.15
-2 -0.6
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.55
-4 -0.31
-5 -0.31
-6 0.1
-7 0.12
-8 0.09
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-6 4 5 8 9 13 16 rings
-6 6 7 11 12 14 15 rings
-7 2 3 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-009EAA3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.6533
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.535
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16465020385975877062
-10608611 8 18340484573078607624
-10616163 171 18267307706310663862
-10967382 1 18410573963877061734
-11132069 177 18412820309187860680
-11471102 20 18411133619611737628
-12251169 10 18408317800693140920
-13140716 1 18122345945493629834
-13221675 6 18410011048214962954
-13380535 76 18412825780749582830
-14144814 61 18409729560411359792
-14325111 11 18410575076094535648
-14897335 6 18411416232775854614
-15196674 1 18410855460143999054
-15309172 13 18410864230815351409
-15442244 35 18410007694278203418
-15536298 74 18342739594207162774
-15775835 57 18408043991763587664
-16945 1 18338516468465165030
-18186145 218 18342181007624275980
-193761 8 17906172106897193957
-200 152 18059847373005155725
-20510252 161 18272091586771399193
-20528008 55 18413103987245508160
-20645476 183 17823718514612867438
-21267235 1 18410582789956052042
-21501502 16 18337950220398931566
-21524375 3 18411417289258993487
-2334 1 18338516339637225666
-23402539 116 18343010099441825836
-23402655 69 18343016670736793212
-23463225 33 18335420140837363500
-23559900 14 18272088306254855848
-2748010 2 18337676299879239639
-335352 9 18266458711492923294
-474 4 17096656607108492380
-5104073 3 18410573993799454472
-53812653 166 18413666898697178840
-54173680 148 18193277622608869643
-69090 78 18412822499473527487
-7364860 26 18124877858816848558
-8809292 202 18335986462493281546
-9709674 26 18341899623053050718
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-303.48
-6.85
-2.21
-0.59
-1.03
-0.67
-0
--1.75
-0
--0.59
-0
-0.04
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-673.42
-
-> <PUBCHEM_SHAPE_VOLUME>
-158.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971943.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971943.sdf
deleted file mode 100644
index 0fe096a140513c947cc14c19cb56f2cacaa7fc26..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971943.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-11524200
-  -OEChem-10052115183D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -7.8770    0.1364    0.6822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.0026    0.9614    0.7727 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0733   -3.7186    0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4177   -1.3904    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4646    2.0762   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7564    0.9376   -2.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0864   -1.3441   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6766    0.9410   -0.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9385    1.6628   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2988    3.1830   -0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0037    0.4091    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3095    0.9641    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7398    1.1246   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1821   -0.6260   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2107    1.9878    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7691    0.5352    2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1612   -0.8627   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0499   -1.3787    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9474   -0.0706   -2.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6909   -1.3556   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3622   -0.1812    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3984   -2.5649    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0185   -0.1696    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9823   -2.5533   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0464   -0.3139   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3334   -0.6451    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2442    0.3916    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6557    1.8639   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6947    2.6621    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0903    2.7413   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2435    1.0736    3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6922    0.7234    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9411   -0.5344    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5553   -1.6536   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9452   -0.2428   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5190    0.7841    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4928   -3.4849   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4784   -2.2597   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6114   -1.6562    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9988    3.9115   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3468    3.3836   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 27  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11524200
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-23
-48
-18
-75
-84
-45
-11
-49
-83
-40
-78
-86
-10
-51
-38
-64
-29
-71
-36
-30
-66
-87
-77
-62
-70
-53
-69
-27
-58
-85
-88
-44
-61
-34
-32
-54
-35
-79
-89
-73
-24
-9
-14
-47
-60
-39
-65
-31
-25
-20
-82
-80
-41
-72
-63
-15
-4
-52
-67
-22
-56
-57
-74
-76
-2
-68
-37
-26
-81
-50
-42
-43
-28
-8
-55
-59
-90
-17
-21
-12
-7
-5
-6
-13
-33
-16
-3
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 -0.9
-12 -0.18
-13 0.11
-14 0.08
-15 -0.3
-16 0.18
-17 -0.15
-18 0.08
-19 0.16
-2 -0.19
-20 0.1
-21 0.19
-22 0.19
-23 -0.15
-24 -0.15
-25 0.41
-26 -0.15
-27 0.49
-28 0.72
-29 0.15
-3 -0.19
-30 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.15
-4 -0.17
-40 0.4
-41 0.4
-5 0.03
-6 -0.57
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 4 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-1 9 acceptor
-3 5 6 13 cation
-4 8 9 10 28 cation
-5 5 11 12 13 15 rings
-6 18 20 21 22 23 24 rings
-6 6 11 13 14 17 19 rings
-6 8 9 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-00AFD86800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.1382
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186521025351460465
-10498660 4 18341899588729936704
-10670039 82 18188219697380236372
-117089 54 7852485035661323576
-11720765 8 17773040740153093214
-11796584 16 11815884657370673365
-1200032 147 17313967315311367252
-12422481 6 17241312573978134308
-12596602 18 16515684451243038617
-12633257 1 15357696426877278690
-12730499 353 18341056241884490955
-12969540 114 17632571673466412551
-13673619 4 12973870474323209408
-14341114 328 16732988643173708503
-14790565 3 18410857646551663953
-15183329 4 15984831436737624315
-15188451 53 11314302871627393567
-15324884 4 17414445197610394342
-1601671 61 18333730225746218956
-17349148 13 11240003377469519767
-173720 79 17822285794921357531
-18222031 100 9439405739380168358
-18608769 82 18339926021799652987
-19377110 9 17312820502786883747
-20505436 4 17386573595769489202
-21033648 29 18199741604381673912
-22149856 69 18263380122670787777
-23559900 14 18050843313229648299
-25122255 55 8502372256735127761
-2838139 119 18341321245286574999
-3459 39 18266155340588457584
-3472631 163 18265053712079855364
-34797466 226 17846784009632200237
-350125 39 18263640685135436786
-3918712 181 18410287021692898257
-4093350 32 16702307840816378437
-44062 13 10879698889521819357
-44249763 50 17916291900381924487
-44317340 157 17704075105312612551
-465052 167 8286203859708788632
-495365 180 17346874585728671642
-5104073 3 18116994391332834043
-53794403 172 18195246847802893280
-563151 74 15502663762577791444
-59682541 52 16128660721498763949
-70251023 43 16271104613778308646
-7808743 9 18337667628319397338
-960060 61 14764346046152074198
-9658208 31 18340773735904944426
-9849439 229 18335132043390412573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-527.79
-16.85
-2.75
-1.64
-21.84
-0.84
--0.02
--11.11
-0.26
-0.33
--0.1
--3.43
--0.47
-1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1169.021
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1971947.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1971947.sdf
deleted file mode 100644
index f24b24cfcc5084142799c55d1df1c9fd724e8e19..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1971947.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-11442914
-  -OEChem-10052115183D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -3.5248    1.4142    0.7305 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1340    0.7228   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9494   -2.7235   -0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3675   -0.0922    1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6240   -2.4915   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6368   -0.0081    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6013    0.1413    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2193    0.3175    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1428   -0.6599    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2143    0.2125    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4562   -0.1842    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8351    1.4789    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9244   -1.9532   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7756   -0.2898    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0268    0.6143   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5293   -0.9687   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9808    0.0099    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1620   -0.3913    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4131    0.5126   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2002   -2.2264   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8925    0.1966   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3614    0.2573    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8711   -0.4954   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2868    0.0705    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0490   -0.1318    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9387    0.7217   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3504    0.5984   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1765    0.9240   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5423   -0.2779    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0099   -0.0935   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3581    0.3824   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7445    1.4990   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3122   -0.2566    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0622    1.9388   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9436    1.2314   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3813    2.3702    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1509   -0.6079    2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5981    1.0068   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5907   -0.7855    2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9771    0.8430   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9675   -2.9060   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7058   -0.4678    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1984   -1.9935   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5217   -3.4280   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6714   -0.3956    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9978   -0.5448    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0797    0.9992   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3085    0.7588   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2275    1.3346   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4280   -0.1301    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8053   -1.3240    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3755    0.3553    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0330    2.0368   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0710   -1.1344    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3888    2.8078   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9823    1.5336   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 43  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 35  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 36  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 23 30  3  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 34  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11442914
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-7
-16
-4
-6
-14
-11
-12
-15
-8
-5
-3
-2
-13
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.07
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.12
-22 0.69
-23 -0.07
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.62
-30 -0.07
-31 0.07
-32 -0.15
-33 0.16
-34 -0.15
-35 0.16
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.37
-43 0.4
-44 0.4
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.55
-7 -0.62
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-3 3 5 13 cation
-5 1 8 9 11 12 rings
-6 10 14 15 17 18 19 rings
-6 21 24 25 26 27 28 rings
-6 3 9 11 13 16 20 rings
-6 7 31 32 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AE9AE200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.5449
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18341892983492312943
-106641 1 12324240564006046291
-10674148 151 18202561795550773003
-10883706 142 14273455876996321929
-11211813 89 18060137648438167905
-11409948 35 17988083280222223982
-11410812 94 13470418743264404523
-12144603 126 18040714761994552992
-12522641 33 18260269633961376386
-12539745 222 12031797946187823731
-12559415 86 18261679159921580612
-12664476 115 14418134028253353900
-12741549 16 15626223515835702560
-12758862 11 17703503384788027627
-13740195 50 10881405335293110293
-13947947 74 17989490710043033235
-14040221 8 18202571674419327864
-14117953 113 18060420226773535461
-14251764 46 17167863062802212864
-15061470 23 17748825211135631660
-15065858 18 16702016504410127014
-15183329 4 17749104522719702402
-15219648 73 14261361211243189894
-15247644 1 14549019887886788348
-15392192 104 9583524209766203996
-15510794 2 16415765211303748620
-15890870 6 18412262831007469831
-16087824 20 18341048537319875345
-16664035 7 10015869786203960267
-16728433 110 15554441917588237448
-20609170 92 18269272371008444821
-21057603 130 13984666980553463147
-21360443 89 7853564709372416777
-21792934 111 16343978131696833578
-232437 2 16515683342740276488
-23399689 5 18334295345618792573
-249057 3 18343302600222252576
-3092352 35 17675925417857170051
-335352 9 18272928333017014575
-3991529 128 18333736810885956617
-4017518 198 17203890773590539175
-4625314 4 17489018378887609024
-58083652 198 15482390958573896154
-59521270 166 18411416185974547221
-59521660 218 18338237047364576171
-59682541 35 12685092588087519351
-6691757 9 17988654003981717011
-67123 10 16805041821848112729
-9663363 56 16630805513778924810
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.36
-43.99
-1.68
-1.34
-25.38
-0.8
--0.09
--15.7
-8.87
--3.41
-0.59
-1.81
--0.08
--1.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1527.798
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972119.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972119.sdf
deleted file mode 100644
index 495499d29e13fe6572cb2457910b04bba2d29741..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972119.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-24859161
-  -OEChem-10052115183D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -7.9306   -0.1773    0.0363 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7684   -1.6692   -1.0256 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7390   -1.6170    1.1481 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0515   -2.8712    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0278   -0.6567   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6623   -0.4360   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5291    0.5890   -0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4020    1.6514   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7612    0.8544   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0508   -1.7265    0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6042   -0.6645    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1222   -1.6518   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6643   -1.6726    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2615   -2.6067   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8746    0.7197   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5353    1.9373   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1884    0.5232   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8142    1.7362   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2578   -0.3963    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8820    0.0159   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7657    3.0953   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5553    0.1082    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3785    3.0015   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4410    1.9053   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8069    1.4822   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6654   -1.3543    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7487    2.3822   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6057    0.4951   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7288   -0.8217    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7747   -2.1753    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0457   -1.0567    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1019    0.2577    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5744   -1.4146   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4291   -2.1330    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2981   -1.9340    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3134   -1.2606   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9019   -2.2003   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8571   -3.5592   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6176    2.0119   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2460    4.0689   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7732    3.9021   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6544    2.6523   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9106    2.5416   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9300    1.8530   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8216    1.8702   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7118   -1.8550    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9407    3.4507   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6688   -3.2552    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 28  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 19  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24859161
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-14
-31
-5
-4
-19
-18
-9
-8
-2
-35
-7
-24
-33
-11
-22
-10
-17
-34
-20
-12
-3
-32
-23
-16
-6
-29
-30
-21
-25
-26
-15
-27
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.34
-10 -0.62
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.41
-16 -0.15
-18 0.43
-19 0.31
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.69
-29 1.16
-3 -0.34
-30 0.16
-39 0.15
-4 -0.56
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-6 -0.84
-7 -0.62
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 8 donor
-1 9 donor
-6 10 17 19 20 26 30 rings
-6 17 19 22 24 25 27 rings
-6 4 6 11 12 13 14 rings
-6 7 15 16 18 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B521900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6355
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.828
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266459812001400876
-10580692 12 18411419531068047377
-10595046 47 18266741474949662748
-11297010 23 18195512702716181365
-11456790 92 18059586793281717889
-11719270 70 17989771085872282206
-11991303 11 14201408204475553176
-12107183 9 18268436724464295816
-12166972 35 18335704970142243869
-12592606 108 18410011005819281874
-13073987 5 18341896311659957456
-13533116 47 18342739650147570592
-13782708 43 18261112971567754661
-14251764 18 18409166628017726132
-15183329 4 18411986870784162752
-15419008 42 17841995490127095668
-17844677 252 18410863156984356552
-19611394 137 17970078936320209811
-1979834 28 17489590022772813806
-19958102 18 18333725832189802367
-21130935 74 18343021107485248947
-21267235 1 18335143094219809537
-21279426 13 18409165472355181564
-21315763 129 18411700954711262284
-21315763 28 18410572894546301555
-21315764 268 18409444825528838493
-23559900 14 18341325652155467184
-23569943 247 17532643543071805170
-3004659 81 18334296457830023328
-3103668 31 17897159113896160900
-3383291 50 18410291415222812051
-4073 2 17969787569601162912
-4144715 1 18334584571929479056
-4197921 191 18337397127116594276
-45377200 153 14852187138460900473
-5080951 261 15912747459011308829
-5104073 3 18342179994254860752
-559249 180 18410571756306063147
-6441014 3 17119178629799383598
-6695519 79 17476945900877863184
-9831232 110 18338519625962863254
-9962374 69 18340477967709030798
-9965369 4 18411138017637403137
-9996256 80 18411981386337740077
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.92
-23.95
-3.27
-0.75
-0.09
-0.69
-0.02
--10.49
-1.32
-4.2
--0.26
-0.35
--0.25
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1224.639
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972125.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972125.sdf
deleted file mode 100644
index f33f046603eaa146b545abac62affb1d40b421b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972125.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-49830438
-  -OEChem-10052115183D
-
- 61 65  0     1  0  0  0  0  0999 V2000
-    3.2627    0.3005   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4753    0.8125   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2318   -2.7860    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5774   -1.2319   -1.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5520    3.6519   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9594    2.0046    0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7861   -2.0042   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1254   -1.2278   -1.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3492   -2.1205    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6356   -1.3685    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6473    0.2289   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3097   -1.8053    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4592   -2.9834   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9917   -0.3549    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3180   -1.2771    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0103    0.1829    2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6947   -0.2727    2.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5641    1.3564   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5290    2.3301   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8750    2.2415    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2120    1.2412   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0639    1.3057   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7073    1.3894   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1824    2.5721   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3995    3.0100    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5882    2.0741    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2383    3.5024   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7560    2.9263    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9071    0.4054   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1230   -1.0192   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9400   -1.8395   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5073   -1.5303    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1412   -3.1709   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7083   -2.8617    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5255   -3.6819   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3188   -1.5413    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2013   -3.0191   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6517   -1.7437   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8763    0.6565   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1776    0.8146   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5874   -3.7194   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3892   -3.2859   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0114    0.0149    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9114   -2.1930   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8004   -0.7973   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7044   -1.6347    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2787    0.9664    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0520    0.1597    3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7293    0.2843   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3350    0.7987   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2263    2.7560   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7832    3.6655    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7815    4.4093    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1509    3.5259    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5850    1.3965    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3208    2.5679    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4314   -1.4667   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8693   -0.9220    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7773   -3.8098   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2292   -3.2596    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6821   -4.7185    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 29  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 44  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 26  1  0  0  0  0
-  6 55  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830438
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-70
-47
-63
-98
-94
-65
-125
-61
-99
-128
-18
-83
-48
-29
-95
-19
-43
-40
-8
-23
-77
-78
-87
-24
-109
-64
-45
-115
-73
-50
-75
-104
-126
-36
-102
-105
-74
-117
-37
-46
-86
-54
-107
-100
-119
-32
-79
-31
-93
-123
-58
-67
-62
-53
-81
-127
-122
-55
-108
-113
-57
-60
-33
-110
-80
-7
-121
-116
-71
-118
-28
-66
-20
-3
-42
-82
-69
-35
-68
-88
-84
-92
-103
-39
-111
-112
-17
-21
-76
-11
-96
-101
-97
-106
-91
-120
-44
-89
-34
-114
-25
-56
-90
-22
-30
-52
-12
-2
-124
-41
-5
-27
-4
-16
-15
-38
-85
-14
-59
-72
-10
-13
-51
-6
-49
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.36
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-2 -0.57
-21 -0.15
-22 0.09
-23 -0.15
-24 0.16
-25 -0.15
-26 0.1
-27 0.16
-28 -0.15
-29 0.4
-3 0.03
-30 0.09
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.99
-41 0.15
-42 0.27
-43 0.15
-44 0.36
-45 0.36
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.9
-60 0.15
-61 0.15
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-5 3 9 10 12 13 rings
-6 10 12 14 15 16 17 rings
-6 20 22 23 25 26 28 rings
-6 30 31 32 33 34 35 rings
-6 5 18 19 21 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.91
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11315621 136 18335982064198577972
-11607047 403 17982712354734971168
-12156800 1 16977559843875554920
-12553582 1 18263640675949643565
-12597179 24 16902706230244355937
-13383661 66 17469057999785344163
-144659 178 17897144863373760994
-14950920 106 13973671880347569287
-15001296 14 18408882966591549085
-15721738 202 18334862757568071451
-17138139 8 18261119582187022854
-17909252 39 18340492273897096634
-20764821 26 18408890637482306491
-20775438 99 17908407405621439686
-20775530 9 18261387893073432623
-22393880 68 18113609118983803733
-23559900 14 18339911684676468997
-238 59 17749112201040254208
-3737641 26 18119536676880558203
-4280585 95 18189877748051080314
-444735 86 17976806907562328655
-463206 1 18335147440363151396
-513532 50 17697589249576727907
-5895379 119 18410569570015034322
-6287921 2 18341323397128650088
-6823239 73 18339066164149783995
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.62
-11.81
-4.89
-2.23
-1.78
-0.6
--1.26
--7.7
-6.17
-2.45
-0.05
--1.08
--0.17
--1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1529.641
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972142.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972142.sdf
deleted file mode 100644
index f276c6895e726ccff31cff6fa77ea9b17296d815..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972142.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-49830491
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    3.1632    2.4178   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5176   -2.1025    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3595    0.5900   -1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7088    0.0179    1.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5573    0.6614    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4966    1.6407    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5550   -1.4145   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4928   -0.5021   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5976   -1.0886    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8349    2.1823   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1890    1.2369   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7801    2.9900    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6592    0.8606    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8773   -2.6706   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6479    0.0313   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5513    3.5317    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1982    1.7619   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7562    3.9354    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1348   -0.9362   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0903   -3.0691   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9083   -0.4815    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8136   -2.2898   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3607   -1.3804    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2660   -3.1888    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0394   -2.7339    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6806   -0.7185   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446    0.1807   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7872    3.3540    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7497    1.7331    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2901   -3.2266   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5443   -0.4671   -2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3726    0.8427   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3794   -2.1322    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3339    4.2844   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9779    4.9871    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5486    0.1066   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6863   -3.9538   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1697    0.5692    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2100   -2.6560   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9637   -1.0266    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0156   -4.2426    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3916   -3.4338    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830491
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-11
-22
-47
-46
-7
-10
-28
-45
-21
-38
-44
-25
-34
-35
-23
-43
-41
-29
-39
-26
-33
-14
-2
-37
-48
-27
-9
-8
-18
-6
-13
-42
-36
-1
-31
-24
-15
-19
-16
-5
-17
-20
-40
-12
-3
-32
-4
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.09
-11 -0.15
-12 -0.15
-13 0.16
-14 -0.15
-15 0.44
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.14
-2 0.03
-20 -0.3
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.73
-30 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-8 -0.15
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 donor
-3 2 4 9 cation
-5 2 7 9 14 20 rings
-6 19 21 22 23 24 25 rings
-6 4 5 7 8 9 13 rings
-6 6 10 11 12 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5B0000000B
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.6618
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17842562838206558433
-10319688 67 16988016981719911147
-10622 236 17969216742599073562
-10928967 22 18338253607877228518
-12107183 9 18270698506303989153
-12174731 88 17973718069819849810
-12422481 6 17987812795380481707
-12553582 1 18342466927849739124
-12990986 174 18339358557260265540
-13383661 66 16813508285412112803
-13692114 37 17981604871590735209
-13828863 39 16055165078453520984
-14251751 18 18412258411506786442
-14347332 77 18410572920791099471
-14394314 77 18410859862691706369
-14429380 30 18335139778621803330
-14844126 61 18192711137738907313
-14848178 5 18261384516954818278
-14866123 147 18268151951327079073
-14910700 183 17765982180187467208
-15250474 111 18341051920941559143
-15537594 2 18264790825273059382
-17492 89 18338518530719653086
-17857418 61 18410011052520655215
-19319366 153 17974857469245948548
-1979834 28 17560814220444353655
-20567600 70 18337668732463654370
-20775530 9 18341897436756142869
-20843269 155 18408880716239851418
-21033648 29 14835862676654269465
-21478907 32 18410575080785349757
-23366157 5 18049167962409397933
-314194 84 18264216970318610745
-3421961 26 18269555107824714689
-345986 75 17916880122144540065
-44062 13 18041556910692492069
-444735 79 18339905105403386794
-463206 1 18334861657423700723
-5104073 3 18130800009438935865
-56633871 153 18270129993856131659
-59025328 239 17095240294471284334
-613672 6 18272363135862093079
-66674814 147 17313386674108514130
-6697151 62 18058154189887108013
-7970288 3 18409445903502189747
-79837 15 17551239467073655600
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.68
-13.34
-4.93
-1.17
-2.54
-1.69
-0.03
--15.5
-2.76
--0.86
-0.13
-0.87
--0.43
--2.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1101.024
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972152.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972152.sdf
deleted file mode 100644
index 66dca6936ed7b3f90ab782a256a17d1b245cb2c8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972152.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-2818965
-  -OEChem-10062121523D
-
- 27 30  0     0  0  0  0  0  0999 V2000
-    5.3089   -0.3872   -0.0510 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6457    2.5466    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8729   -1.1555   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4782    0.5296    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7970    0.9814    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5140   -1.5892    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8186    0.4705   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6948   -0.8720   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4525   -0.8574    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1877    1.0477   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5998    1.3242    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9807   -1.6356   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6591   -0.0953    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9757   -1.2601    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0878   -0.0366    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8920    1.0915    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2308    0.6355   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1657   -0.7381   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3526    1.6466   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3837    1.6591    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0865   -2.2567    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0552   -2.2674   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0610    1.8964   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3370   -2.2736    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5582    2.1196    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1305    1.2332   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9085   -1.5215   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2818965
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.46
-10 0.37
-11 0.62
-12 0.37
-13 0.15
-14 -0.14
-15 0.09
-16 -0.15
-17 -0.15
-18 -0.01
-2 -0.57
-23 0.4
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.28
-4 -0.1
-5 -0.52
-6 -0.62
-7 -0.12
-8 0.03
-9 0.5
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-5 1 7 8 10 12 rings
-5 3 15 16 17 18 rings
-5 4 5 9 13 14 rings
-6 4 6 7 8 9 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-002B039500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.361
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.726
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11401426 45 18413105056687044683
-11471102 20 18410291415089968350
-11578080 2 16843028995247894514
-11806522 49 18410012130435789326
-12107183 9 17619913859727061307
-12236239 1 17846499231366618283
-12403259 415 18334566945521229533
-12507557 5 18412263934993036385
-13167823 11 18341891922355984967
-13533116 47 14189304712474604646
-13675066 3 18201715175997639443
-13690532 89 18411982446751459610
-13862211 1 18410289194829610426
-14115302 16 17822021925332312134
-14341114 176 18410018736601892881
-15048467 5 17531253881097252654
-15099037 51 18410294713593333150
-15196674 1 18410575080378667617
-15536298 74 18342175578722063424
-17834072 33 18342737442022476119
-18186145 218 17894904144590606671
-18522853 276 18342738498711076992
-200 152 18130786754948151267
-20612939 158 18334298694648414620
-20645477 70 18340770351660262150
-21029758 11 18413389821814627480
-21267235 1 18412271618325655254
-21279426 13 18192429667046341452
-21452121 103 18271795870200093344
-21709351 56 18409722980848510421
-221490 88 18264213680463469211
-23402539 116 18201712951157133511
-23402655 69 18341610400081535749
-23557571 272 17240761735711044989
-23559900 14 18412541032954765928
-29717793 49 17917710171760966957
-3004659 81 18187650168227915894
-335352 9 18410575067488549878
-34934 24 18412258476353353522
-351380 180 18409165524100140385
-3545911 37 18410575085354116921
-4072396 5 18336815421531010930
-4214541 1 18410855452218793645
-42788 4 18410575080415727311
-4463277 17 18410856556035944772
-4990 188 18202571665575425574
-5104073 3 18410856564209129387
-537710 114 18410859863118662140
-542803 24 17313107444919195959
-602551 16 15936989542576924897
-633830 44 17748824150647409067
-69090 78 18412260653369185071
-77779 3 18410293618782718039
-9709674 26 18336832004115157259
-9971528 1 18411697690752355936
-9981440 41 17403166492441237168
-9999458 23 17968095360870653998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-347.6
-11.39
-1.76
-0.6
-5.42
-0.43
-0
--0.81
-0.34
--0.93
-0
--0.03
--0.01
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-770.983
-
-> <PUBCHEM_SHAPE_VOLUME>
-191.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972158.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972158.sdf
deleted file mode 100644
index a1fb12ad5d4a877fe5182db7b14cd69e54730a72..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972158.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-49830432
-  -OEChem-10052115183D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-   -1.7119   -1.6012    0.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0527   -2.8636    0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3640   -2.8588    0.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6297    0.0758   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5403    0.9951   -1.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6456    1.8161   -2.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6360   -0.7678    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4085   -1.5906    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7855   -1.2051    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0911   -1.2875    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4860    0.1286   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7006    0.6410    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1343   -0.2335   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4319   -0.4829    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7559   -1.8034    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7991   -0.6110   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1055   -1.4533    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2347    1.0250   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9215    1.5639    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5423    1.0806    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3969    0.6354    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8561   -1.2320   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9840    2.9265    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6047    2.4431    2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8256    3.3661    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0518    1.2607   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5108   -0.6069   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1088    0.6395   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6138   -2.2193    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1085   -0.6695    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3891    0.2237   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4755   -2.5565    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8605   -1.9164    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0487    1.2385   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3696    0.3739    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5445   -0.1266    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3599    1.1313    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4043   -2.2066   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1568    3.6448   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4816    2.7855    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8746    4.4270    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5168    2.2314   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5569   -1.0912   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1834    2.4609   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6464    1.8108   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6188    1.1262   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  8  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 44  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830432
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-14
-17
-23
-25
-13
-32
-24
-21
-18
-31
-26
-4
-30
-3
-20
-22
-19
-10
-28
-15
-12
-2
-27
-8
-16
-7
-11
-6
-9
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 0.31
-10 0.4
-12 0.05
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.14
-17 -0.15
-18 0.37
-19 -0.15
-2 -0.23
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.42
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-46 0.15
-5 -0.71
-6 -0.88
-7 -0.2
-8 0.17
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 donor
-1 6 donor
-3 5 6 18 cation
-5 1 2 3 7 8 rings
-5 4 5 11 14 18 rings
-6 12 19 20 23 24 25 rings
-6 16 21 22 26 27 28 rings
-6 9 11 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.6374
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 13840526446968797272
-11961588 58 16950827181815643639
-12293681 160 18412261731294830371
-12788726 201 18272092630448543105
-13149001 5 18055905735262154243
-13544653 18 13614238217734306639
-13583140 156 16805619048351804776
-13911987 19 18411143554029784119
-14251757 17 17749388208650022317
-14713325 29 17242185749836005083
-14739800 52 14852703840433032365
-15420108 30 16825015245478479474
-15775530 1 17763736994438365995
-16752209 62 18342738477405097818
-17349148 13 18337952281951825458
-17357779 13 17917994992121536328
-17492 54 18409442588113783103
-17959699 21 17822009826203516086
-1813 80 17060048276903055141
-19319366 153 18120932799192194123
-19438510 23 15720504336385216325
-20511986 3 18041830814216554146
-20642791 239 18336270148993294384
-20715895 44 17968649398661519205
-20775438 99 17121380315644073703
-21033648 29 14346084070351026565
-21304303 64 18187374220579047333
-2132832 1 17974835191066279418
-22182313 1 18052807333059459459
-22907989 373 18340502100787434160
-23402539 116 18202004326139209542
-23558518 356 17906743501078443451
-23559900 14 18335698304764217130
-2838139 119 17385713690901224327
-3298306 158 17624689455312745224
-3493558 16 17895471415101735037
-394222 165 17676479506496715611
-4017518 198 16122435532077671144
-465052 167 10879696741752970959
-532947 4 17914040156245013952
-6913067 236 16988837259795511574
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-546.34
-11.04
-3.06
-2.27
-3.51
-1.47
--0.61
--0.57
--8.31
--0.97
-1.58
--0.39
-1.04
--1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1232.21
-
-> <PUBCHEM_SHAPE_VOLUME>
-289
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972183.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972183.sdf
deleted file mode 100644
index f3a63f97eb815ee16b0003f08a4720baa1ef6a77..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972183.sdf
+++ /dev/null
@@ -1,404 +0,0 @@
-18458840
-  -OEChem-10052115183D
-
- 46 48  0     1  0  0  0  0  0999 V2000
-   -0.9974    1.9899    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6299   -0.6257    0.5271 N   0  0  2  0  0  0  0  0  0  0  0  0
-    2.1350    3.2078   -0.8291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9990    0.6986    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.1726    1.0560   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3855    0.2589   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8456   -0.5189   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5327    0.6989    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9331   -1.0316    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3389    2.0646    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2399    1.1269    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5880    1.2283    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5769    0.2423    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7843   -0.9799    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8326    3.0766   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9810    2.2779   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5123   -1.7500   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1454   -2.7955    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7034   -1.4163   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9698   -3.5071    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5277   -2.1281   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1609   -3.1735   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5513    1.4405    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2993    0.7736   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3320    2.1318   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0916   -0.4235   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1769    0.9107   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6316    0.0433    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2445   -1.5005   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0079   -0.0704    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4335    0.4641    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0148   -1.1634    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4455   -2.0002    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5691   -0.3063    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9195    0.3298    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5452    0.7365    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2672   -0.0996    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5325   -1.6460    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2107   -0.6559   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1743    3.8347   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0186    2.4093   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7660   -3.0630    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9789   -0.6090   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6833   -4.3202    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1028   -1.8677   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7553   -3.7264   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18458840
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-133
-27
-113
-79
-48
-33
-146
-42
-65
-149
-75
-35
-103
-84
-114
-2
-56
-3
-137
-31
-152
-32
-19
-12
-158
-124
-118
-122
-156
-123
-61
-139
-5
-89
-21
-83
-6
-77
-58
-55
-14
-126
-8
-142
-46
-41
-11
-100
-39
-40
-53
-38
-138
-106
-10
-22
-117
-86
-17
-34
-145
-43
-16
-52
-63
-128
-148
-157
-15
-131
-92
-93
-94
-23
-59
-144
-153
-24
-76
-71
-87
-51
-115
-125
-74
-18
-96
-136
-30
-91
-160
-111
-112
-25
-141
-135
-80
-121
-44
-140
-26
-105
-98
-150
-54
-110
-7
-88
-107
-69
-99
-101
-50
-134
-155
-37
-28
-104
-120
-78
-20
-73
-90
-108
-72
-13
-68
-132
-119
-109
-64
-129
-4
-36
-81
-130
-9
-67
-29
-143
-154
-85
-47
-151
-97
-116
-60
-62
-82
-159
-95
-127
-102
-45
-66
-57
-70
-147
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.36
-10 0.08
-11 -0.15
-12 -0.14
-13 0.14
-14 0.14
-15 0.16
-16 0.16
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.81
-20 -0.15
-21 -0.15
-22 -0.15
-3 -0.62
-35 0.15
-4 0.27
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-7 0.27
-8 0.28
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 cation
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 17 18 19 20 21 22 rings
-6 3 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0119A8D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.1502
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18267861860545284432
-11118852 30 17561357387756771303
-12156800 1 16677301905490034927
-12553582 1 18050300162658054651
-12596599 1 17344920615589206855
-13583140 156 17967808353908117987
-14178342 30 18055354639497643704
-14251757 17 18114737119477806953
-14844126 61 16533415939734955258
-14848160 33 18409446947405543675
-15338160 23 16976979267693623008
-15635459 17 18409168771053530243
-17138139 8 17269168941960593447
-17492 54 18263663839303811724
-20645477 70 18334571386807310553
-21197605 99 17980206606211374027
-21315764 371 17059187359214233787
-21421861 104 18127436495842646065
-21860390 5 16226332645818230516
-23184049 29 17545605548202158658
-23559900 14 18335975381456513289
-238 59 18410579512879940787
-3060560 45 18335988674575837236
-46194498 28 17967526900564447829
-463206 1 18129648825070157807
-53917941 68 17616252928732083604
-6287921 2 17345209825944566335
-6438718 38 17411911960804622382
-6443956 14 18270679762170163505
-6669772 16 18195544803475980540
-81228 2 17405715774674263353
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.92
-7.85
-4.22
-1.37
-8.76
-0.72
--0.02
-0.34
-0.32
--3.63
--0.59
-0.9
-0.33
-0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-922.599
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972220.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972220.sdf
deleted file mode 100644
index ddcf43c6a85c5a67d67976a3444f13c8203ad018..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972220.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-46223254
-  -OEChem-10052115183D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-    4.6832    0.5580   -1.6568 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0292   -2.0163    0.1620 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7834   -2.1907   -1.6118 F   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1324    1.9867   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0794   -0.3102   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5654   -0.3737   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1570   -0.6942   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1507   -1.4381    2.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7963   -1.3472   -1.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8744   -0.8018    2.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0306    1.5457    0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3351    1.3900    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3467   -0.1986    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6279   -0.2473   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4365    0.5095   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6830   -0.8895    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0008   -0.9503   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0351    0.7754   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1425   -0.8140    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0303    0.9684   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3703   -1.4618    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1185   -0.4325    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4781   -1.5007   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0760   -0.1304   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6389    1.9378    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5404   -0.3397   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6752    1.2890    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2791    0.1264   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7163    2.1947    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9565    0.8776   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1474    0.7608    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6646    0.9413    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7296    1.7068    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9105   -0.2661   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2862    0.0573   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0405    1.2649    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2211   -0.7082   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7819   -1.7793   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5800    1.5273   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1220   -1.9856    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2612    0.0897    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9259   -2.0118   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3695   -1.0417   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3738    2.6534    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1538   -1.2108   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6658   -0.1345    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9585   -0.6229   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0107    3.1043    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7810   -1.2603    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0664   -0.3633    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8522    0.6847   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9981    1.1378   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2408    2.4123    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2380    2.2784    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4324    2.7383   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5519    2.6496    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1419   -0.9111   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8661    1.8654    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3726   -1.6399   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0757   -2.3683    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 30  1  0  0  0  0
-  4 55  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 35  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 19  1  0  0  0  0
- 10 49  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 53  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 54  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 57  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46223254
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-6
-12
-10
-13
-9
-5
-11
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.08
-10 -0.9
-11 -0.55
-12 -0.55
-14 0.04
-15 -0.05
-16 0.05
-17 -0.05
-18 0.05
-19 0.41
-2 -0.34
-20 -0.11
-21 0.16
-22 -0.3
-23 0.14
-24 -0.15
-25 -0.15
-26 0.26
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.34
-30 0.28
-31 0.69
-32 0.12
-33 -0.15
-34 -0.15
-35 0.08
-36 -0.15
-37 -0.15
-38 0.96
-39 0.15
-4 -0.68
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.57
-50 0.4
-53 0.37
-54 0.37
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.36
-7 0.31
-8 -0.62
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 donor
-1 12 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 9 acceptor
-3 8 10 19 cation
-5 1 13 14 15 20 rings
-5 7 9 17 22 23 rings
-6 18 24 25 27 28 29 rings
-6 32 33 34 35 36 37 rings
-6 8 13 14 16 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C14F9600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.5834
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.163
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17894912906113316701
-10162869 55 17530686510841839460
-10299344 5 18186802457557995305
-10533779 47 15626228991687181479
-10883706 142 13326851137442613229
-11456790 92 14117798029676492371
-11534866 41 17203612570693229126
-11607047 74 18270682103708444668
-12013929 94 18342177769593351355
-12089408 11 18334294219244811592
-12144603 126 18408886235082402892
-12559415 90 11963389660895376207
-12592606 108 18409728457306235299
-12664476 115 14562528487845539239
-13947934 56 18187931737393291731
-13947947 19 18410574006795346647
-13947947 74 17167866343936051361
-14118638 360 16588299437203905925
-14251764 46 18410575076078419084
-150020 25 14851607674806188865
-15065858 18 18059855026061948677
-15198563 99 15285631038006713055
-15247644 1 18334014995718012299
-15392192 104 18131068212787743126
-15510794 2 17632298960360213911
-15840311 113 18411420623156175628
-15890870 6 18040997337006027923
-16728433 110 18334858337909898301
-1818759 1 18343018883388664535
-19315958 150 15123793976531318957
-20105231 36 18131070399100092094
-232437 2 18273496771284577463
-249057 3 17095531698673975564
-3092352 35 18343303644727597766
-3178227 256 15051725371046140390
-335352 9 17822014206933014371
-3383291 50 17775565365285523639
-4874694 18 15864073165385521000
-54039377 194 18413107265165378845
-57303763 39 17775000249518416606
-67123 10 18341896277510754364
-9962374 69 18341889714510627861
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.83
-45.33
-1.89
-1.44
-55.81
-0.07
--0.32
--15.84
-10.24
-1.86
--0.12
--1.85
--0.49
--2.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1586.276
-
-> <PUBCHEM_SHAPE_VOLUME>
-397.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972221.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972221.sdf
deleted file mode 100644
index e4d34238598033eebcd9793688518debd72bd266..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972221.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-49830832
-  -OEChem-10052115183D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-   -5.7991    0.1890    0.1412 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1967    0.1384   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3762   -0.2956    1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5162    1.6290    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8602   -0.5206   -1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6050   -2.1387    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1470   -0.9194    0.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2131    1.2029   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2851    1.8858   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8853   -0.8740    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6007   -1.6201   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7949   -1.3385   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2507   -2.1798    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5362   -0.5796   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9825    2.7640    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4839   -0.7972   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0978   -0.1526    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9950   -2.9227    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3342   -3.2315    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7884   -2.0963    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1461   -0.3099   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1327   -1.8258    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4905   -0.0393   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5599    4.2175    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3747    2.0061   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0570    3.4575   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2831    4.3514   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5188    2.2156   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2022    1.9211    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2591    0.4486   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7545    2.4143    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0699    2.6939    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0396   -0.1475   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2916   -3.7518    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6440   -4.2438    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5649   -2.8871    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4086    0.2860   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8953   -2.4289    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7531    0.7607   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2186   -2.9071    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0726    4.8317    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8097    4.6092   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4814    4.3279    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3366    1.6695   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3120    3.8195    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6107    3.4949   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7415    4.3395    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0109    5.3840   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0377    4.0211   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830832
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-53
-19
-47
-8
-45
-5
-32
-37
-41
-13
-23
-57
-10
-35
-51
-58
-40
-48
-31
-18
-38
-52
-21
-25
-16
-46
-54
-11
-44
-39
-20
-43
-33
-24
-17
-29
-56
-9
-28
-36
-50
-42
-27
-55
-12
-7
-15
-6
-2
-22
-26
-30
-4
-14
-49
-34
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 1.33
-13 -0.15
-14 -0.15
-16 0.2
-17 0.35
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-25 0.57
-26 0.06
-3 -0.65
-30 0.15
-33 0.42
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.27
-44 0.37
-5 -0.76
-6 0.3
-7 -0.71
-8 -0.49
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 24 hydrophobe
-1 27 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 donor
-5 6 7 10 13 17 rings
-6 10 11 13 14 18 19 rings
-6 12 16 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5438
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603862338412489406
-100830 2 18057901164157179161
-10411042 1 17976532816199609898
-10595046 47 18341324544544755487
-10638233 991 18413106164994342109
-10693767 8 9655575184467971677
-1200032 147 18041842926346654128
-12107183 9 17692246336431805987
-12788726 201 17632583708033582177
-12975358 362 17270343985395986337
-13167372 99 18341610365368531890
-13785724 45 17333087521344491351
-13955234 65 18114452367473386898
-14202776 33 17917982911291162733
-14251764 75 18410294752543515860
-14429114 114 18412541041677433193
-14790565 3 18411983571959012165
-14849402 71 18334854962413477538
-15183329 4 15913333498191824363
-15840311 113 18337677391592568101
-16760501 71 18335139808158637837
-17857418 61 8214134171064261799
-20058555 10 18410855460614276977
-21033648 29 17023169506104302231
-21585482 111 18334857173520444692
-22122407 14 18339932532484523985
-23559900 14 18262788572088004658
-2748736 6 18266730454290291520
-5104073 3 18040149625950861978
-5718773 13 9583254828900115748
-57724786 102 18411416181241742942
-5951187 136 18343032086181261356
-6058803 2 18269253742950071335
-636775 72 18199180870922450016
-7970288 3 9294749566278145864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-521.96
-18.82
-4.9
-1
-5.58
-5.45
-0.11
-20.28
--2.42
--4.44
--0.93
-1.09
-0.09
--2.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1103.949
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972250.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972250.sdf
deleted file mode 100644
index bce316ff0e836e4f764423fa6e1ae6fcce5eb121..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972250.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-49830638
-  -OEChem-10052120433D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    5.5674   -0.9132    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0382   -2.4395    0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3125   -2.3006    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1470   -0.6882   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8192    1.3677   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2935   -0.2778    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2647    1.0985   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6608   -1.2512    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7545    0.7075    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9654   -0.6943    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5023   -0.9728    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8390    1.5641   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2203   -1.2569    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3089   -0.3844    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8293   -0.4218    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1214    1.0073    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1001    0.8544    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8781   -1.1459   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2520    1.8840   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3931    1.3600    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3720    0.5561   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1756   -1.2757   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1999    2.6192   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7211    1.0036   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0084    1.7294    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0157    1.5673   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4298   -3.3697    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6884    2.6349   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3598   -2.3276    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3338    1.4730    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7436   -2.1456   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6146    2.3533    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1906   -1.6256   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2343   -0.4179   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6172   -2.0886   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0409    3.2707   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 24  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  3  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830638
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.36
-10 0.05
-11 0.23
-12 -0.15
-13 -0.15
-14 0.08
-15 0.05
-16 0.07
-17 -0.15
-18 0.16
-19 -0.07
-2 0.3
-20 -0.15
-21 0.38
-22 0.28
-23 -0.18
-24 0.48
-27 0.27
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-36 0.18
-4 -0.62
-5 -0.56
-6 -0.18
-7 0.32
-8 -0.2
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 23 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-5 2 3 6 8 11 rings
-5 6 7 8 9 10 rings
-6 4 15 17 18 20 21 rings
-6 9 10 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AEE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.5842
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.086
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894631482591784857
-10595046 47 18342454850844904791
-11578080 2 17058348509446811554
-12107183 9 17692534412118369643
-12236239 1 18272086110914579567
-12403259 415 18040988518936307557
-12788726 201 17775297049165526656
-12838862 33 18337935870956140625
-13533116 47 18060421301047758418
-14528608 73 18341613745876825060
-14790565 3 18410296886942003280
-14933364 13 18408887339100046461
-15064981 113 17131556024690657053
-15183329 4 18271813401892292868
-15196674 1 18410576218919664450
-1577012 14 18412259566805418565
-15840311 113 18333735714830708645
-18335252 114 18411973646870353357
-18608769 82 18337957891854360675
-19611394 137 17969518151119872529
-20157964 124 18412546491847668858
-20281389 69 18113897143706668485
-20721686 124 18201156529850512927
-21033648 29 18337946912847034744
-21150785 3 14764348271409773288
-21267235 1 18412550911949531539
-21279426 13 18411704283479442406
-21298829 104 18410294697094764453
-21304253 335 18261396701972287772
-21421861 104 17749933515536701008
-22224240 67 13479142302034495585
-23402539 116 18201432593257074119
-23559900 14 18129938000359033248
-29717793 49 17989490706090684478
-3004659 81 18409732855431828550
-335352 9 18410577263071633702
-34797466 226 17131842018030711852
-34934 24 18336824303512666890
-350125 39 18335700494601075044
-3545911 37 18410855435149668307
-3633792 109 18272656727600967048
-4017518 198 17489873718285229022
-4073 2 18114185284267024570
-4340502 62 16225761913251751496
-5104073 3 18260827155038595554
-59682541 52 17775298140397956020
-59755656 215 18338801108986059271
-59755656 520 17821726135604507803
-6328613 192 18411703209484819928
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-468.12
-17.47
-2.28
-0.71
-11.03
-0.07
-0.04
-8.47
-2.8
--1.99
--0.03
--0.09
--0.05
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.349
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972258.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972258.sdf
deleted file mode 100644
index 8d4a27fa56b56d8d796735033e78c9192ecd3f12..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972258.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830749
-  -OEChem-10052120433D
-
- 36 37  0     0  0  0  0  0  0999 V2000
-   -3.3570   -0.6341    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1338   -1.3957    0.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3003    2.3738   -0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5687   -1.0290    0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7185   -1.0198    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6159    0.0248    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1006   -0.3748    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2440    0.1587   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1421    0.4361   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9679   -0.3937   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4872   -0.1093   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3553    1.5357   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0759    1.8006   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6173    0.5868    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9813    0.0290    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2540   -1.1554   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0007    0.6849    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5522   -1.6383   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2656    0.1197    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5620   -1.6166    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6331   -1.7236   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6911    0.7029    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7562    0.5779   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2649    0.1973   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1820    0.3190    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8520   -1.4718    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5397   -1.1713   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2976    2.0705   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7277    2.5210   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0516   -0.9546    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0866   -2.0315   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5661    1.6370    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5111   -1.7058   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8288    1.6102    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8185   -2.5556   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0952    0.5920    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 30  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 18  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 14  2  3  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830749
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-4
-15
-21
-28
-16
-10
-25
-11
-17
-18
-23
-27
-5
-6
-14
-19
-26
-24
-22
-2
-3
-13
-12
-20
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 -0.15
-11 -0.18
-12 0.16
-13 0.16
-14 -0.18
-15 0.03
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 -0.99
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.36
-31 0.36
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-6 0.28
-7 0.27
-8 0.08
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-6 3 8 9 10 12 13 rings
-6 4 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.7856
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 14117800219550084978
-106641 1 17846495971497035882
-12236239 1 17458061534940236292
-12516196 113 18413388748120146217
-13073987 5 17845653647507421352
-13288520 33 18407760331329115845
-13533116 47 18272369810589845816
-13685833 64 18410294722457522339
-13862211 1 18408887352074742591
-13885169 127 18410292481149504853
-13968360 50 15068611678334634824
-1420 363 18410575080605592438
-14216079 64 18410575072263902471
-14251764 18 17846500348538104793
-14251764 46 16660362588892260387
-15048467 5 9943808880855873011
-15183329 4 14706922934889808405
-15188451 53 18040711451160245794
-15242439 84 7781511534459788364
-15690457 1 18201716293565343031
-15716309 27 18060699502964113823
-1768 124 17917713508951244895
-17844677 252 18341899559135060232
-18006028 8 18411136948601905461
-18222031 100 17458067054073432292
-18335252 98 18412545414533531578
-19141452 34 18060134383667372367
-200 152 14851605462491946988
-20281389 69 11671788152017608323
-20621476 66 10015862093979686427
-20735858 18 17275107241122038431
-21150785 3 16370730339768247454
-21236236 1 18341894044286314745
-21267235 1 18409171004024787964
-21792934 111 18341041982788390193
-22224240 67 16917064477791969271
-2297311 6 18340774749933405692
-23035841 295 18187365437333568635
-23198884 109 14345793838510628975
-23402539 116 18410568483535819613
-23559900 14 17895477054141034552
-23845131 108 17264424136802113873
-28498 318 18408321078175265527
-3004659 81 17749110010395364972
-33532 11 18410291397900303259
-4214541 1 18340767027766869036
-4325135 7 18335143116169594884
-4340502 62 15339124537059261861
-4463277 17 18409448090099050341
-465052 167 18342181084875587359
-5104073 3 18129374904988238088
-5758199 1 9871756802146660727
-59682541 35 18341608265672674696
-59682541 52 14562524094004096530
-59755656 215 18186802456846410595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-370.2
-19.84
-1.65
-0.72
-15.49
-0.52
--0.02
--10.96
--3.12
-0.22
-0.22
--0.46
-0
-0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-774.86
-
-> <PUBCHEM_SHAPE_VOLUME>
-207.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972276.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972276.sdf
deleted file mode 100644
index dfc99eb44d4bc261eb9e2e8e863565ce7d2851d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972276.sdf
+++ /dev/null
@@ -1,473 +0,0 @@
-23433024
-  -OEChem-10052115183D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-    7.1201   -0.0476   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2864    0.8825   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9500   -1.2985    1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5069    0.7654    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6391   -0.9130    0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9150   -0.7373   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4055   -1.5671   -1.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5940    0.0299    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6232    0.2578    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1523    0.0271    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8332    0.3117   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8102    2.2336   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3491    0.2286   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4395    3.1509   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6914   -1.7613    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6356   -0.4674    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7603    1.3200    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6617    0.3967   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5384   -1.4037    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6221   -3.0704    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0071    0.6852   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7122   -2.6961   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2105    2.6129    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3936   -3.5389   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4379    1.9769    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5573    2.9251    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9155   -0.3029   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6159    0.1857    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5318   -1.0300    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9065   -0.4252    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7389    1.2688    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5512    0.1903    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8274    0.7655    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5098    0.8636   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4233   -0.6965   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8883    2.2723   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3371    2.6621    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6010   -2.0214    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8371    1.2072   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7042   -0.2860   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7242   -0.3536   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3766    3.0731   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0333    2.9588   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6293    4.1920   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6809    1.2322    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4891   -3.7228    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6710   -3.0614   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5328    3.3560    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2983   -4.5590   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4745    2.2681   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9214    3.9209    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0114   -2.2881   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4362   -1.8289   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 16  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 52  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23433024
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-153
-91
-117
-55
-92
-196
-36
-149
-135
-143
-127
-114
-59
-104
-24
-201
-89
-101
-8
-128
-178
-82
-138
-176
-66
-58
-37
-160
-63
-155
-167
-199
-110
-154
-161
-156
-1
-118
-168
-72
-119
-180
-184
-123
-183
-69
-133
-121
-95
-48
-100
-73
-166
-45
-75
-181
-9
-189
-182
-120
-152
-90
-22
-52
-96
-16
-188
-14
-132
-84
-68
-43
-159
-94
-171
-147
-25
-165
-139
-15
-106
-198
-105
-31
-157
-122
-205
-27
-126
-194
-102
-57
-50
-7
-169
-131
-116
-81
-77
-74
-56
-186
-97
-33
-173
-65
-21
-108
-86
-23
-10
-125
-49
-204
-17
-151
-103
-141
-174
-107
-35
-70
-30
-54
-142
-67
-150
-4
-40
-46
-190
-85
-177
-172
-64
-98
-29
-140
-113
-83
-111
-124
-61
-162
-145
-137
-51
-130
-193
-93
-32
-38
-87
-191
-144
-18
-62
-60
-79
-99
-203
-76
-202
-5
-148
-39
-134
-136
-185
-146
-109
-78
-164
-53
-175
-192
-158
-179
-44
-28
-115
-187
-88
-112
-170
-71
-19
-42
-26
-13
-41
-12
-197
-80
-6
-20
-34
-11
-163
-195
-200
-129
-47
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.37
-11 0.27
-12 0.27
-15 0.41
-16 0.13
-17 -0.15
-18 0.23
-19 0.36
-2 -0.81
-20 -0.15
-21 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.54
-3 -0.87
-38 0.4
-4 0.03
-45 0.27
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.37
-53 0.37
-6 -0.57
-7 -0.8
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 7 donor
-3 4 6 16 cation
-5 4 6 16 17 18 rings
-6 17 18 21 23 25 26 rings
-6 5 15 19 20 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-01658F4000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.4101
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.928
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10763959 59 18261116274651319612
-10835480 77 18129662045254158872
-11135609 149 17342952438457219526
-11135609 99 11815352446905229268
-11211813 89 18410866443573003838
-11374522 79 14189582944329059413
-12769317 202 18342452600287264937
-12838862 33 18272085003667754206
-13402501 40 18334574638166456533
-13944108 23 17977381629710267677
-14904525 67 17096091427856068116
-15003188 100 18412541041914166893
-15142383 8 17967248703085113544
-15183329 4 18202001023267083198
-15510800 12 11239416204639787725
-17780758 139 10809346629554906765
-20567600 70 10231748981426548541
-21033648 144 18342180019897667121
-21033648 29 18040995184683229072
-21133410 127 17615397495431883533
-21279426 13 18271255997053049378
-21521239 73 17561362872372356111
-21859007 373 18335691733395565224
-22121540 332 18041833987670035086
-23559900 14 17988091097114709322
-2838139 119 18410008832249059115
-335352 9 18271536355670566278
-4015057 19 17775288317306889081
-5104073 3 18197786707653198586
-6371009 1 18271804584182328424
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.89
-18.78
-3.63
-1.36
-7.15
-0.62
--0.01
--12.27
--7.32
-0.25
--0.33
-2.1
--0.28
-2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1108.134
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972290.sdf
deleted file mode 100644
index 5f43a966cfec3d1bcb25a40fce40092817838c04..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972290.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-49830298
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -2.2388    4.2496    0.8187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.2125    0.7088   -1.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3938   -0.5259    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4399   -0.9188   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7424    1.7407    0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1430   -4.0889   -0.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2599    0.6941   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1242   -0.2322    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0975    1.0487   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3331   -0.1990   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9567    1.2580   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0942    0.0794   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3892    0.4732    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0284   -1.1061    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4218    2.3636    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1155   -1.8889   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4083   -2.6939   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7469    2.6553    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1460   -1.8754    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2908   -1.7424    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6777    1.9986   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8256   -0.9411   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9388    0.9376   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1190   -1.1866    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3356    3.1417    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4161   -2.3190    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6713   -1.9691   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3358   -0.2237    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1282   -2.2814   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8709   -2.6407    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1207   -2.5647    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1715   -2.3347    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0227   -4.6027   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7452   -4.1519   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830298
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-6
-21
-4
-13
-22
-34
-44
-61
-20
-42
-54
-9
-33
-31
-57
-45
-25
-14
-47
-30
-55
-28
-62
-41
-32
-53
-50
-52
-26
-24
-36
-1
-12
-37
-29
-8
-10
-15
-56
-5
-18
-27
-39
-59
-46
-51
-40
-38
-2
-7
-35
-23
-19
-17
-11
-43
-16
-49
-60
-58
-48
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.11
-11 -0.3
-12 -0.15
-13 0.41
-14 -0.15
-15 -0.15
-16 0.37
-17 0.27
-18 0.49
-19 -0.15
-2 0.03
-20 0.16
-21 0.15
-22 0.15
-23 0.27
-24 0.15
-25 0.15
-28 0.4
-3 -0.87
-31 0.15
-32 0.15
-33 0.36
-34 0.36
-4 -0.57
-5 -0.62
-6 -0.99
-7 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-3 3 5 13 cation
-5 2 7 8 10 11 rings
-6 4 8 10 14 19 20 rings
-6 5 9 12 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599A00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.179
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18338800009385007250
-114674 6 17398952068993797915
-11578080 2 18042943459549425628
-11806522 49 18260546736644775398
-12500047 106 18053376600593417536
-12549972 3 16413243914465036702
-12553582 1 18340210807826792483
-12788726 201 18337967726738338921
-12824470 246 18260823813021256063
-13140716 1 18272089426777492953
-13583140 156 17344887660663607058
-13631057 29 18410294748406557294
-13955234 65 17405148916923140619
-14178342 30 18266169527034293226
-14576447 43 18187646950849161246
-14787075 74 18120940770071701428
-15042514 8 18340775862535416673
-15099037 8 18333450932470268333
-15342816 4 18268158741047472935
-15375462 189 18262530293991178571
-15842332 3 18115888337863678572
-16752209 62 18268703922948251277
-19141452 34 17903917756353008922
-19433438 48 17897159114153486336
-20291156 8 18337388348350738031
-20602899 9 17829584207558253685
-212916 134 17622994708151082633
-21452121 199 18267577090906924473
-21634736 98 18187933910446224806
-23503958 8 18340198584049155594
-23557571 272 17916867894045730064
-23559900 14 17771068181885164436
-23598288 3 18262819366812898249
-23598291 2 18115039519339888204
-23728640 28 18194683670674258161
-3004659 81 18114453548225123079
-463206 1 18191023615398733579
-5385378 56 16900468140145776833
-58807428 26 17621325632800063417
-603831 33 18261685843101579188
-6992083 37 17970917643673398252
-7097593 13 17973442101185533682
-7615 1 18187933833021022508
-77492 1 18115600227304913572
-7970288 3 18269555103620211191
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-388.56
-8.47
-4.32
-1.17
-1.6
-0.01
-0.02
-7.38
--0.17
--7.57
--0.63
-1.13
--0.05
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-841.593
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972339.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972339.sdf
deleted file mode 100644
index 4e5c969af88b3323ff509523c8651c51a38c9ef6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972339.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-49830464
-  -OEChem-10052115183D
-
- 47 51  0     0  0  0  0  0  0999 V2000
-   -0.9947    4.7783    0.9208 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6084   -1.6286    1.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0911   -2.9140    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2181   -2.9115    0.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4189    0.6212   -1.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7192   -0.0501   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5630   -0.7759    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5078   -1.6138    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8718   -1.2169    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5024   -0.1375   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9959   -1.3116    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1480   -0.4349   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6757    0.6619    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5421   -0.5389    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0981    0.6018   -1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8657   -1.6400    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7355   -0.8988    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2368   -1.3203    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9366    1.3573   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5231    1.3571    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5942    1.2828   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3763    0.3389   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7783   -1.7552   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0444    2.7478   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6309    2.7476    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8916    3.4429    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0598    0.7203   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4615   -1.3739   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1023   -0.1361   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4832   -2.1929    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0292   -0.5281    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4061   -0.1260   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5620   -2.2431    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9726   -1.6501    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1771    1.0752   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0601    0.8312   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3195    0.8297    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1539    0.5594   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3900    1.8149   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8238    2.0139   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3508    1.0167    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2931   -2.7269   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2480    3.2893   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5120    3.2893    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5581    1.6844   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4963   -2.0414   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6345    0.1607   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  8  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830464
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-37
-33
-16
-32
-12
-21
-28
-10
-24
-31
-35
-14
-36
-29
-13
-26
-8
-25
-27
-34
-20
-22
-17
-19
-6
-15
-30
-3
-9
-23
-11
-2
-7
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-11 0.4
-12 -0.15
-13 0.05
-14 0.29
-15 -0.33
-16 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 0.31
-20 -0.15
-21 0.18
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.23
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-36 0.15
-37 0.15
-4 -0.42
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 0.3
-6 -0.71
-7 -0.2
-8 0.17
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 donor
-1 6 acceptor
-5 2 3 4 7 8 rings
-5 5 6 10 14 15 rings
-6 13 19 20 24 25 26 rings
-6 17 22 23 27 28 29 rings
-6 9 10 12 14 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.6724
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 12829747619457209400
-10764073 3 12821923477290940737
-11445158 3 14296802250014192831
-11505856 67 17915204346070825704
-12293681 160 18335136501065228371
-12788726 201 18339927004598012529
-13149001 5 18123744516042898827
-13544653 18 14405186205094889231
-13583140 156 16226060971798243432
-13782708 43 16629978650732878374
-13911987 19 18335426789505273311
-14251757 17 17313104206667069741
-14739800 52 13985476160143096871
-14910302 57 17131561522538484854
-15420108 30 16966873153383511858
-15775530 1 17616814774572552227
-15849732 13 17417269671251875523
-16752209 62 18411418376059721642
-17349148 13 18334293120181706302
-17492 54 18334007302934900791
-1813 80 17703503385104323717
-19319366 153 18045495310679017915
-20715895 44 17677321711123505127
-20775438 99 17261561476890974791
-21033648 29 13551476921130582725
-21304303 64 18040443187519294645
-2132832 1 17972299734443046682
-22182313 1 18049434048496772555
-22907989 373 18336282179460219752
-23558518 356 17903923249489885731
-23559900 14 18187362108787201226
-2838139 119 16878214320803466551
-3298306 158 17692251159136824928
-3493558 16 17604143731848242639
-4017518 198 16694400398488782552
-465052 167 11671488058853431335
-532947 4 18053936531047822944
-6913067 236 17561075900333268046
-7164475 11 18198053677886994298
-999808 66 11455353691175368644
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-564.63
-10.8
-3.54
-2.31
-3.47
-3.54
--1.12
--2.55
--7.72
--1.8
-1.9
-0.11
-0.61
--1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1268.28
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972346.sdf
deleted file mode 100644
index ec9684450553e7177684482056b206e1dd4be0ec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972346.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-4813
-  -OEChem-10052115183D
-
- 30 31  0     0  0  0  0  0  0999 V2000
-    4.9724   -1.6474    0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1872    1.9867    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2699   -2.5385   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8804    0.7320   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9947    0.2968   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8105   -0.0689   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5921    0.5908   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3839   -0.3454    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7229   -0.9978    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4653   -0.9957   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9298    1.2947    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2662    1.1252   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0911   -0.7325    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2946    1.0089    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8301   -1.2817   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6344    1.3906   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5468    0.4616   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7448   -0.2793    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3449    1.6447   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1396   -1.3944    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3804   -1.9322    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7939   -1.8028   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5877    2.3029    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5970    1.8684   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9767    2.3224   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8099   -0.4953    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8733   -1.3006    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7034    2.8132    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2398   -2.5566   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0080    1.6015   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  3  0  0  0
-  7 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4813
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.53
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.08
-14 0.08
-15 0.08
-16 -0.15
-17 0.08
-18 -0.15
-19 0.15
-2 -0.53
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.45
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-4 -0.53
-5 0.03
-6 0.03
-7 -0.18
-8 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 donor
-1 3 donor
-1 4 donor
-6 5 10 11 14 15 18 rings
-6 6 9 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-80
-
-> <PUBCHEM_CONFORMER_ID>
-000012CD00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9816
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.453
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18337391655274829668
-10616163 171 18341051912504917079
-10912923 1 18334573555522792626
-11315181 36 18409166653312724317
-11405975 8 18411981360230378513
-12107183 9 17760928446155070416
-12236239 1 18408604747004584016
-12616971 3 18113620070870735652
-13073987 5 18409166636101141882
-13167823 11 18408602578009429530
-13760787 19 18411982455346746883
-14341114 176 18409736123142473984
-14528608 73 18335707199646333084
-15196674 1 18410011048088219462
-15250474 111 18338222838726699850
-15788980 27 18334860514961724067
-17834072 33 18408604785891346236
-17844677 252 18272094945267071345
-18186145 218 16805321110686365825
-18681886 176 18272088349062090992
-19050596 39 18410292497295119849
-19489759 90 17489867107839143281
-200 152 18408039636703692331
-20279233 1 16056880225739219645
-20281475 54 18409161130016352175
-20645477 70 18114178597746710354
-21033648 29 15339112399281320635
-21065198 48 18409728469384139022
-21267235 1 18337399317422736559
-220451 1 18335145280231536550
-22646028 1 18407757040698319302
-23402539 116 18411416223948660372
-23402655 69 18409168813929077140
-23559900 14 17916317051705252686
-300161 21 18409443682924443516
-3004659 81 18410578345266196494
-34797466 226 17417539115097060492
-3545911 37 18342461421759862765
-4073 2 18040723610091653706
-4214541 1 18411700984912975341
-5104073 3 18409729573153740176
-542803 24 18272932713034551216
-559249 180 18337948996359905283
-573450 72 18411976957994323467
-602551 16 16916494986498075734
-633830 44 17095244713402066721
-67856867 119 18337389460837191868
-7062679 117 18338517542307527727
-7495541 125 17988358273496484144
-77779 3 18410856572535273493
-9709674 26 18409174315503277466
-9971528 1 17822010913342062060
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-346.95
-13.4
-1.82
-0.76
-2.99
-0.39
-0
--0.12
--0.85
--1.43
-0.02
-0.12
-0.02
--1.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-752.654
-
-> <PUBCHEM_SHAPE_VOLUME>
-190.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972355.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972355.sdf
deleted file mode 100644
index 0995bf5eb76c418d5f0ff33db27532b625c59487..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972355.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-135536753
-  -OEChem-10052115183D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -4.0565    1.2595    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3371   -1.8319    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3831    2.8994    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8344   -2.6274    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2898    0.7672   -0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1337   -0.3638    1.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0373    0.5188    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2194   -0.3308    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8424   -0.5638    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4676    0.2932    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7148    0.9725    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4564    1.8243    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5719    0.3908   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8326    2.0529    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4479   -0.3137    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1719   -1.4516    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9552    0.2053    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6019   -1.0885    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7921    0.5998   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5994   -0.8487    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9277    0.0605   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8354   -0.6511    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3862    0.6415   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0771   -2.4144   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0081    1.2992   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2234    3.0675    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3311   -1.8901   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8611    1.1524   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5380   -1.4032    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9004    0.1984   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7359   -1.0584    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6108    1.2349    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5825    1.2580   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0776   -0.2073   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1439    3.7167    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0423   -3.4929   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8515   -2.0135   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9003   -2.2397   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135536753
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.16
-10 0.13
-11 0.08
-12 0.08
-13 -0.15
-14 -0.15
-15 0.23
-16 0.47
-17 -0.06
-18 -0.14
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.14
-24 0.28
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-35 0.45
-4 -0.57
-5 0.03
-6 -0.57
-7 0.05
-8 0.09
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-3 5 6 10 cation
-5 5 6 10 13 15 rings
-6 1 8 11 16 17 18 rings
-6 13 15 19 20 21 22 rings
-6 7 8 9 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0814207100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.4458
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.892
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18123188167965550529
-10906281 52 18338533953899564873
-11524674 6 17132112437698358422
-11578080 2 11670357559015964498
-11646440 116 17988934383630484393
-11963148 33 18410287047563240671
-12011746 2 18341891883806443037
-12107183 9 17467058658112017784
-12236239 1 17967816046230889956
-12390115 104 17986965046415130225
-12788726 201 18334858268852519672
-12838862 33 18339624678077247489
-13140716 1 18268992149908833769
-13288520 33 18411982464200425573
-13533116 47 17821723897878547890
-13862211 1 18412259554168553319
-14386348 63 17489873734868017094
-14790565 3 18411145765579375137
-15042514 8 18340206400979577615
-15099037 51 18411982477201235743
-15196674 1 18338517559503117145
-1601671 61 18413108351180025411
-17804303 29 18342455980289428513
-200 152 17894911823828731688
-20028762 73 17845930857445211127
-20511986 3 18041265639269860220
-20645477 70 14924213886386157568
-21033648 29 16845279515118588360
-21267235 1 18335709346586389091
-2297311 6 18272097076135099100
-23366157 5 17899975229225048036
-23402539 116 18271802440782384399
-23536379 177 16805321076595821517
-23557571 272 18059584542260164652
-23559900 14 18341889753123382432
-3004659 81 18259988167626574462
-3178227 256 18335717044091093009
-335352 9 18410854374435307741
-34797466 226 18060426828824162500
-34934 24 18265895937965684540
-350125 39 18408322185338350581
-4340502 62 14764347149790033813
-465052 167 18262245520595934419
-474 4 17242183555524896948
-5104073 3 18269278022747361777
-5385378 56 18129955459960513667
-59755656 215 18341899537227687934
-67856867 119 18188772881163900252
-7226269 152 18130791131715466417
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-460.47
-13.03
-2.19
-0.92
-3.37
-0.09
-0.05
-0.61
--0.16
--1.63
-0.21
-1.06
-0.17
--0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.655
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972362.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972362.sdf
deleted file mode 100644
index f6fbedbf1c586ad4832f70092d6dd35a0ff8b8b8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972362.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-49830791
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    4.8854   -0.6709   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2998   -0.0063    0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5265   -0.3241   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5136   -0.2932    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8361   -2.9228   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1724    3.4074   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6639   -3.6573    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6844    1.4991    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7953    0.6340    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6588    0.9751    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2583   -0.0373    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0724    1.2026   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3098    0.7245    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3076    0.7192   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8657   -0.7994    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6095    0.2184    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6074    0.2132   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9412    2.8606   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1570   -1.2713    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2465    2.5880   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6723   -2.4367    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6145   -2.6230    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8177    0.9167    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8139    0.9073   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9923   -1.4399    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0945    0.0241    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0916    0.0151   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1313    3.5852   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2205    3.0619   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6624   -2.8975    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1232   -2.7260    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1286   -2.7312   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9613   -4.6275    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6633   -3.4919    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1 11  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 19  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830791
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-10
-9
-15
-12
-11
-6
-13
-18
-7
-5
-8
-14
-16
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 1.2
-11 -0.01
-12 0.04
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 -0.05
-2 -0.08
-20 0.16
-21 0.11
-22 0.71
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-33 0.37
-34 0.37
-4 -0.65
-5 -0.57
-6 -0.62
-7 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-5 2 9 12 15 19 rings
-6 10 11 13 14 16 17 rings
-6 6 8 9 12 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.9764
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.68
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198040535993639314
-10366900 7 17916856928888689396
-10595046 47 18334300881614761444
-10616163 171 18410857633482288630
-11056379 131 18339370668994375916
-11796584 16 18197219153326017102
-12236239 1 17604154726711695284
-12363563 72 18267025140549280039
-12523318 42 18340756079546786690
-12553582 1 18264774440395013155
-12616971 3 17241048700394560872
-12633257 1 17846233158480183377
-12990986 174 18338516451317431595
-13140716 1 18342178920824311585
-13167823 11 18188776037747883184
-13583140 156 17916850358258418792
-13590594 115 11924268444695035347
-13631057 29 18411702110489825450
-13911987 19 14635452458786931178
-14251764 30 17971207052087948323
-14844126 61 18409163316360688067
-14866123 147 18412549787079537451
-15042514 8 18410016529257909953
-15099037 37 18343584044522191308
-15250474 111 18189329087839396794
-15352361 1 18339079405697714983
-15927050 60 18125438602043004311
-16752209 62 18261940874518652945
-17492 89 18409731772699546222
-17804303 29 18342457041019931897
-19141452 34 18263647260144837156
-200 152 16877946014233472956
-20600515 1 18271816691632409845
-21065201 7 18341041922637144960
-21728266 224 18334849507329881146
-23184049 29 18266456688853723625
-23402539 116 18341043017801584149
-23503958 8 18410009914496577642
-23557571 272 18202007581814376652
-23559900 14 18412535526944530968
-23598288 3 18114762455421651821
-3004659 81 18041557052289314503
-335352 9 18410574003423330837
-3421961 26 17980200009051059499
-3882209 13 16975578510943533238
-4214541 1 18338517418075326848
-463206 1 18118683459588648499
-5104073 3 18201716250151109232
-559249 180 18043246847036790394
-56633871 153 18197224865738659099
-5924683 9 18411133619432395930
-59755656 215 18339075995904970071
-59755656 520 18126001564702550873
-602551 16 18412261714457813120
-633830 44 16661789678118820332
-67856867 119 18188494687484324588
-7970288 3 18266458904878162927
-9709674 26 18199472077856462878
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.88
-11.09
-3.54
-0.99
-10.92
-1.38
-0
-6.68
-0.01
--5.47
-0
-1.14
--0.12
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-928.589
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972365.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972365.sdf
deleted file mode 100644
index f516fce2f1495b475886bee0c1a0f235992f097a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972365.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-404051
-  -OEChem-10052115183D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-    1.4311    0.7939    0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2188   -1.0307   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7529    0.9882    0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0605   -0.9939   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6018    0.0517    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4419   -0.5525   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1287    1.1971    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0299   -0.0143   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7198   -1.1428   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5852    1.5424    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8330   -0.3806   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7822    1.0941   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6832   -1.1876    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1756    1.0299   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0766   -1.2517    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8227   -0.1430   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1422    2.2242    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7830   -2.2065   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4928    2.6202    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3108    2.0200   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1230   -2.0635    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7569    1.8921   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5809   -2.1646    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9075   -0.1932   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1239   -1.9855   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8976   -0.4351   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  2  0  0  0  0
-  3 10  2  0  0  0  0
-  3 11  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-404051
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.29
-10 0.4
-11 0.27
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.06
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.62
-4 -0.9
-5 0.17
-6 0.14
-7 -0.3
-8 0.05
-9 -0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 cation
-1 4 donor
-3 1 2 6 cation
-3 1 3 10 cation
-5 1 2 5 6 7 rings
-6 1 3 6 9 10 11 rings
-6 8 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00062A5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.3812
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.767
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18409443696194610181
-10680689 15 17822014198891705889
-11471102 20 18342455950235161284
-11615757 297 17847065505825122121
-12032990 46 18411140242282509368
-12236239 1 16702301252431232055
-124424 183 18412543206540520305
-13288520 33 18410014308111029918
-13296908 3 18410573993836337825
-13675066 3 18272082829316985248
-13690532 89 18413389813388008586
-13760787 19 17822008687926607810
-14252887 29 17560807593784127358
-15196674 1 18410855485897972065
-15219456 202 18410854378091860773
-15242439 84 18335700524908127413
-15375358 24 18412262830986084983
-15536298 74 18342457066821189208
-17834074 16 18409449197862924635
-18175812 5 18409448098308917253
-18186145 218 17967525779065812245
-1986462 14 18260267443216065151
-200 152 17918270957198472715
-20279233 1 18411987953110731103
-20645477 70 18273215270422415022
-21065198 57 18409729577664965017
-21065201 7 17895185615087714593
-21267235 1 18411991251408276463
-21452121 103 18200582705418991176
-221490 88 18264214771216194914
-22485316 2 18408039615250130219
-23402539 116 16660360363830143447
-23402655 69 18343301465733636669
-23557571 272 17967533424350374805
-23559900 14 18409444769878002760
-26918003 58 18342737407699635123
-3004659 81 18114186273201564190
-3545911 37 18334858295049220485
-42 15 18409168813665293975
-4214541 1 18409730643012208549
-474 4 15431179056646304964
-4990 188 18413112736352385718
-5104073 3 18411138051849208857
-542803 24 14707207708248467061
-633830 44 17749386004993812278
-69090 78 18341890822812721583
-77779 3 18409167727181038349
-8809292 202 18261397779808631739
-9709674 26 18263367052220486571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-309.35
-9.83
-1.5
-0.66
-0.18
-0.12
-0
--1.27
--0.32
-0.1
-0.05
--0.13
-0.01
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-692.951
-
-> <PUBCHEM_SHAPE_VOLUME>
-163.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972454.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972454.sdf
deleted file mode 100644
index 8a4f364c80403931bfb6f055b1776599e80b436c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972454.sdf
+++ /dev/null
@@ -1,192 +0,0 @@
-49831022
-  -OEChem-10052115183D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-    2.3815    1.8529    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4030   -0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5757   -1.5409    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1280    0.2409   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0596    0.1597    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6493   -1.0408    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5974    1.4001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0553   -1.0245    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3413   -2.0375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7162    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9966    1.3997   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5268    0.6393   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8550   -0.0602   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0560    2.3393   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6134   -1.9569    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2140   -3.1108   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5179    2.3548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9675   -0.6720   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9682   -0.6707    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6508    0.6913   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6131    1.1283   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6546   -0.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831022
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.57
-10 0.1
-11 -0.15
-12 0.52
-13 0.06
-14 0.15
-15 0.15
-16 0.15
-17 0.15
-2 0.56
-21 0.4
-22 0.4
-3 -0.71
-4 -0.9
-5 -0.15
-7 -0.15
-8 -0.15
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-5 2 3 5 6 9 rings
-6 5 6 7 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.0286
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.534
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18337106778668456085
-10967382 1 18410575067520204454
-11132069 177 18341043107499531232
-11471102 20 18338793421178897301
-12897270 3 18411136930857468941
-13380535 76 18410011026613811779
-13897977 150 18410853300049937653
-14325111 11 18410574023980431488
-15536298 74 18272088236860366790
-15775835 57 18413110567103653200
-16945 1 18410573955165918279
-17846911 113 18412537730109253393
-193761 8 17906453221012210244
-19973954 147 18195528086692610737
-20201158 50 18410293592654257171
-20645476 183 17678756741385925318
-20645477 70 18268142059985579079
-21028194 46 18334577944958386916
-21501502 16 18194682562271904649
-21524375 3 18410573989599659098
-23235685 24 18408879642049179605
-2334 1 17978511158631541696
-23402539 116 18271515468273837166
-23402655 69 18269542872290888549
-23463225 33 18334292046392039296
-23552423 10 18192993725396944667
-2748010 2 18122627424733639406
-369184 2 16515677862124610281
-449060 62 18341334409820272993
-5084963 1 18202284710320535392
-528886 8 18411132554291069179
-53812653 166 18343016713723188096
-7364860 26 18198061383016281246
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-246.72
-5.43
-1.84
-0.59
-0.23
-0.21
-0
--1.16
-0
-0.3
-0
--0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-537.152
-
-> <PUBCHEM_SHAPE_VOLUME>
-136.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972462.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972462.sdf
deleted file mode 100644
index cf0bcf00c39ca213db5809cfb5bb13e6f046d20a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972462.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-46873764
-  -OEChem-10052115183D
-
- 41 42  0     0  0  0  0  0  0999 V2000
-    6.4275   -2.3033   -0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8799   -1.0534    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0020    0.6012   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5942   -0.7595   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4734    0.7675   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1467   -0.6987   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3413    1.5657    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6784   -1.3592    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8619    1.3816    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2616    0.7689    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0784    1.8222   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1220    0.5969    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3054    1.6500   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9057    1.0375    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3580   -0.9520    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8882   -1.8564   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9719    0.5140    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3247    0.8611    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3539   -3.2903   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5156    0.7065    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6379   -1.2161   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9302    1.2074   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8473    1.3083    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0634   -0.6806    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4922   -1.4897   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5454    2.5792   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7468    1.5571    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8591    0.4204    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5340    2.3012   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1146   -2.6802    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5753    0.1173    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9027    1.9986   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4498   -1.0154    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9410   -1.3164    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2789   -1.4827   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7950   -1.8507   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3989    1.1107    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4137    0.8866   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0093   -3.9196   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9562   -3.7051    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4465   -3.3468   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 20  3  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46873764
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-49
-12
-43
-31
-40
-46
-59
-39
-13
-56
-27
-37
-23
-48
-60
-15
-16
-47
-52
-44
-9
-10
-19
-61
-51
-17
-53
-42
-38
-26
-32
-8
-33
-3
-2
-41
-20
-21
-30
-57
-55
-4
-29
-35
-7
-22
-28
-50
-54
-34
-36
-6
-58
-45
-14
-5
-24
-11
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.65
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.07
-17 0.2
-18 -0.07
-2 -0.57
-20 -0.2
-28 0.15
-29 0.15
-3 -0.69
-30 0.5
-31 0.15
-32 0.15
-4 0.05
-5 0.21
-6 0.21
-7 0.41
-8 0.67
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 19 hydrophobe
-1 2 acceptor
-1 3 cation
-3 1 2 8 anion
-4 15 16 17 20 hydrophobe
-4 3 4 5 6 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02CB3CA400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-34.3798
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.655
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10087517 78 9655577392729956331
-10378564 45 12324235041173969696
-106641 1 14189279479146276413
-10670039 82 14345787210790750207
-10693767 8 18040708186584726843
-10730089 47 18410292536282161001
-117890 112 9943804482413820461
-11796584 16 18201444653825863061
-11991303 11 14996576130791300259
-12555020 224 17530971289017666339
-12596602 18 17704072863360562714
-12670543 26 16660362550185053989
-13533116 47 18409172138334666608
-13668630 136 18338802204772392870
-13862211 1 18260831483780034249
-14211702 104 18202010910398311039
-14251751 18 18273214222777279567
-14251752 14 17749102245553670245
-14251764 30 18412260645005798497
-14289585 56 16951110864273799607
-14347332 77 17749945553486486260
-15183329 4 16588307163622880721
-190975 80 17131823317790246571
-200 152 18337674101463067552
-20028762 73 18412263917829699462
-20281389 69 9223231836611924543
-20374829 77 18186803539109298296
-20526848 3 9943517523075239186
-20567600 247 18409729582097439811
-20621476 30 18263927812405523995
-21424621 283 10159704603361810077
-21585483 132 18336530707970617667
-21637258 2 18413102866601993805
-22224240 67 13830129477996147797
-23402539 116 17894913975438886397
-23522609 53 18121535468255199861
-23559900 14 17168159948681088548
-2838139 119 11169912822782420735
-2916195 48 9727637198575606949
-3004659 81 17967820418792427384
-316301 35 17986106538455707895
-439807 62 18337956796558877391
-465052 167 18273220806550668676
-5104073 3 17560808783690580961
-559249 180 18412263935636426111
-5718773 13 18261952934760686978
-59682541 35 18059842975454439346
-59682541 52 13768195070087053048
-7062679 6 8862947178016273115
-7495541 125 17917995027003988201
-8863177 126 17987797561479687851
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.87
-18.27
-2.55
-1.07
-5.13
-1.94
-0.15
-17.15
--0.07
-1.8
--0.53
--0.43
--0.1
--1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-808.229
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972489.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972489.sdf
deleted file mode 100644
index fa6ff21f63c00d7190b199b3b91009ae108cb75b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972489.sdf
+++ /dev/null
@@ -1,240 +0,0 @@
-2305717
-  -OEChem-10052115183D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -6.8288    0.5072    0.0147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6084   -1.7647   -0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1443    0.5227    0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3535   -1.4542   -0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6010   -0.9585   -0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3692   -0.5110   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0382    0.6991    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512    0.5703    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9766   -0.6159   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2955    1.8819    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8975    1.7988    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4051    0.3516    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4289   -0.3255   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9684   -0.6016   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2883   -1.3129    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8767    0.9096   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6586   -1.0535    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2472    1.1692   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1382    0.1876   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5490   -1.5983   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7870    2.8429    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3215    2.7143    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5839    1.4245    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2410   -2.4527   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2662    1.0007    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9312   -2.2820    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2244    1.6868   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3413   -1.8273    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6078    2.1374   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2305717
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.14
-13 0.09
-14 0.54
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-4 0.3
-5 -0.71
-6 -0.15
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 4 5 6 7 12 rings
-6 13 15 16 17 18 19 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00232EB500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.8047
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.613
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 15357695301596243213
-12107183 9 17688024215394949665
-12236239 1 17346597474074437901
-12403259 415 18261101972515732221
-13081056 2 18408319999532059493
-13167372 99 18131075888020843369
-13167823 11 18340483464824181407
-13533116 47 17060341782357708958
-13675066 3 18338796818155143536
-14251764 18 18410009957171807528
-14341114 176 18335144210742787129
-15099037 51 18412825785028654382
-15183329 4 18411703157860387768
-15196674 1 18410855507393933545
-15242439 84 18334012796013215633
-15788980 27 18060136561183778805
-17834072 8 18411702075607704932
-17844677 252 18408892844963757533
-1813 80 16805318920459001108
-18186145 218 17895182333500604496
-19141452 34 18412261778597810887
-19433438 28 18260548948278808297
-200 152 17846497032601877665
-20281389 69 18333730209051964609
-20645477 70 18343023264118228038
-21033648 29 18262784242549531789
-21065198 57 18337391646679490339
-21267235 1 18412551985664721910
-21279426 13 18193838132841005943
-221357 26 18411978048826742005
-2215653 11 18413107247088743463
-22224240 67 16774068576096123398
-23402539 116 17989201560418570549
-23536379 177 18341895182140840385
-23559900 14 18410289254679551961
-239999 70 18410577284557006406
-26918003 58 18343584053148912659
-29717793 49 17561089098572453420
-300161 21 17561077051310260332
-3004659 81 18260269612760410742
-335352 9 18412263935019429830
-351380 180 18412261753043979365
-3545911 37 18334012787760917109
-4073 2 17968663829683360994
-42 15 18335140911901636948
-4214541 1 18409448089919513881
-5104073 3 18338515347436484201
-542803 24 14129055911419781869
-59755656 215 18260829263588228519
-59755656 520 17530961398046087491
-633830 44 17822567325748525627
-77779 3 18408886273589512881
-9709674 26 18191026904957949715
-9996256 80 18412825815826758871
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.07
-14.86
-1.64
-0.65
-5.96
-0.12
--0.01
-0.28
--0.02
--0.64
--0.04
-0.16
-0.02
-0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-817.051
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972568.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972568.sdf
deleted file mode 100644
index 25b1b50ef6a32fe9e6f5d8c9d49591ffe41a645b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972568.sdf
+++ /dev/null
@@ -1,227 +0,0 @@
-49830750
-  -OEChem-10052115183D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-   -4.5219    1.3452    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8700   -1.8183   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3693    0.5237    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1974   -0.0947   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2258    0.2871   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1943    0.8437    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6679   -0.1952    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2626   -0.5695    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5286    0.4526    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5842   -1.4009   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8110   -0.8782   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0680    1.0058   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6170   -1.0371    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4183    1.3162   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9427   -0.6353    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8639    0.8550    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3975    1.3541   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9431    1.8817    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0774   -1.6282    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8764   -2.1936   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8135   -1.2884   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3851    1.6985   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3464   -1.9820    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7829    2.2386   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7216   -1.2560    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5248    1.7025    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0383    0.1083    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1247    0.4783   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 10  2  0  0  0  0
-  2 11  1  0  0  0  0
-  3 14  2  0  0  0  0
-  3 15  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5  8  2  3  0  0  0
-  5 17  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830750
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-2
-3
-5
-6
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-10 0.16
-11 0.16
-12 -0.15
-13 -0.15
-14 0.16
-15 0.16
-16 0.28
-17 0.15
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.62
-4 0.03
-5 -0.18
-6 -0.15
-7 0.03
-8 -0.18
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-6 2 4 6 9 10 11 rings
-6 3 7 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5E00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.6514
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.373
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18408038511839083197
-10354089 29 18113903753903793616
-10616163 171 18339642355741183998
-10912923 1 18260823830348889762
-117890 112 18202282476779552273
-12107183 9 17688024211047195864
-12236239 1 18334294275142579251
-12390115 104 17630341752986851449
-12616971 3 18040148531102894310
-13167372 99 18337111142492671321
-13167823 11 18335699464188745050
-13533116 47 17346037745246859646
-13675066 3 17385726876424325277
-13760787 19 18411981373157601478
-14251718 22 8502651515476818338
-14251764 75 15795424212487691356
-15048467 5 18412263934523719689
-15196674 1 18410292540250074062
-15242433 33 18410575084847818662
-15375358 24 17346601871725381815
-17834072 33 18410291449328432934
-17834076 25 17989487411703127009
-18186145 218 17095518517751699122
-19050596 39 18334573555686361754
-19489759 90 17203890743187578793
-200 152 18410006671590579774
-20279233 1 16128377081905950550
-20281389 69 18408040697903992985
-20645477 56 18343585131697400129
-20645477 70 18335419028858065438
-212847 35 18341894082608399448
-23402539 116 18130781261648154077
-23402655 69 18409730694757323742
-23503953 91 18410566297571519610
-23559900 14 17988373585234340110
-26918003 58 17240486909359740224
-300161 21 18411412921319191592
-34797466 226 17345763017695263564
-3545911 37 18413390917115397996
-42 15 18113899351488345254
-4214541 1 18411136947995049143
-42788 4 18409449176229702729
-465052 167 11025810777180026753
-474 4 17532658030255105868
-5104073 3 18335136535572621202
-542803 24 18113337522426423220
-573450 72 18411692205741502490
-77779 3 18409730685877414054
-8272917 22 18337111172921302670
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-12.94
-1.46
-0.72
-0.3
-0.19
-0
--3.05
-1.4
-0.45
--0.11
--0.18
-0.02
--1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-668.92
-
-> <PUBCHEM_SHAPE_VOLUME>
-171.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972576.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972576.sdf
deleted file mode 100644
index 30ed940e9e93a7398475a44ef59329904138d1cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972576.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-49830369
-  -OEChem-10052115183D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -6.8045   -2.3500    0.5195 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5737    1.0535    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9689   -1.0163   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5141   -0.6845    0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9000    0.7119    0.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1999    0.7285    0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2692   -0.5903   -0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3211    1.5740   -1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1238    2.2094   -0.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9211   -0.6040    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0034    0.0062   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1449   -0.3320    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0914   -0.8537   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6357   -0.0113    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5516    0.3635    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2221   -1.8795    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1612    1.2574   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7640    0.8276    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1774   -1.1438   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5841    1.1754    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1708   -0.7960   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5314    0.3890    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1561   -0.2815   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0234    0.0301    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5845    1.2101    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7905   -0.7673   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8968    0.8749    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1028   -1.1025   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2931    0.6409   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5597   -0.6399   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6972   -1.5412   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5944   -2.5631    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4536    1.5053    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4621   -2.0498   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8680    2.0818    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8575   -1.4757   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0988    1.5701    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0922    1.5852    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3963    2.1137    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0321   -1.4537   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7091    1.5215    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2936   -2.0068   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2144    0.9195   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2330    2.0249   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2826    3.1009   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9979   -1.2646   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5999   -1.1872   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1777    0.2563   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 29  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 17  1  0  0  0  0
-  9 44  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 23 30  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 43  1  0  0  0  0
- 30 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830369
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-26
-20
-36
-34
-8
-31
-13
-22
-3
-11
-25
-23
-35
-12
-24
-30
-2
-29
-18
-7
-19
-6
-38
-4
-17
-33
-37
-14
-5
-32
-15
-9
-21
-27
-10
-39
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.09
-12 0.12
-13 0.3
-14 0.72
-15 0.12
-16 -0.11
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 0.69
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.47
-3 -0.57
-30 0.14
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-5 -0.55
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 9 cation
-1 9 donor
-3 7 8 29 cation
-5 1 10 11 13 16 rings
-6 12 15 18 19 20 21 rings
-6 22 23 25 26 27 28 rings
-6 7 8 11 13 17 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.3892
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.102
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17913501142703040634
-10299344 5 13902191490990595764
-106641 1 11312054349216509986
-10666366 153 18410294714342400004
-10669705 176 18410293605396682230
-11135926 11 18131078121456675339
-11181472 205 17023461942011553428
-11315181 36 18413673522222337411
-11638347 137 12463579461588112780
-11672396 167 18199470953615008342
-12082328 90 18060139808469588037
-12089408 11 15267348427236792634
-12758862 11 18409447028804331137
-12838862 33 18130495393400070818
-13885169 127 18333450945344614306
-13974486 27 18114746052626058469
-14150022 121 10519718781876560995
-14251764 18 16660360381342289280
-14251764 46 17346883351123822430
-14428016 248 15574437622301094718
-14617042 71 13407375010107466678
-150020 25 18411133641113357000
-15131766 46 17609505174580573004
-15183329 4 18186516588460475969
-15198563 99 18340773637506169348
-15247644 1 15626224619847947956
-15328684 2 16661187166890327024
-15461852 350 18187087277507166399
-15510794 2 18413109471940214582
-1577012 14 17240194426471274217
-15849732 13 18412263956467704164
-16728433 110 16988839502295870416
-1754908 1 11959729361386133254
-1754911 235 17675926508609681206
-19315958 150 12540688207089999096
-195137 175 16153708721518410540
-21150785 3 17489867137360536868
-21267235 1 18059863874517199576
-21360443 89 10087626110773142669
-21792961 116 18272653432712185131
-232437 2 17775568653932590670
-23528940 14 12751227122073166309
-23576562 1 17969504994611736045
-249057 3 17821732770827254622
-3092352 35 16081087090868772066
-335352 9 17988928886373051268
-3711267 37 13262402137719829774
-395649 100 18343586205466222001
-44802255 64 18113890547586721247
-4625314 4 18335985363129073834
-5219985 9 15841834456197756288
-54039377 194 17060331955783447605
-5758199 1 15502372326833053464
-6081469 158 18412263922693696956
-6201320 215 16878770609410551940
-6691757 9 16153717518244735113
-67123 10 18343022207756421198
-68570916 9 10879406436117784816
-9962374 69 16558739144405639344
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.61
-35.6
-1.68
-1.14
-45.47
-0.13
-0.05
-2.26
-12.76
--2.77
-0.01
--1.03
--0.2
-2.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.012
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972583.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972583.sdf
deleted file mode 100644
index 86caef17d8196c902e081ab6959c57684cbc038c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972583.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-14501860
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    4.5333   -0.5463   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3311    0.0884    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3685    1.4508    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8430   -1.7903   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6532    1.7435    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8003   -0.7456    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6233   -0.4458    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1683   -0.1969    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4894    0.6236    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6284   -2.0782    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6649    1.7545    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7829   -2.5373    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8250    0.0590    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8073    0.0669   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9193    0.5484   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1197    0.5779    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1020    0.5859   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7581    0.8414   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4258   -2.8093    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9412    2.7992    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9116   -3.6323    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3403   -0.1402    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3088   -0.1260   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6306    0.7772    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5993    0.7915   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7661    1.2457   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2156    2.6587    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6677    1.7253   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14501860
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.57
-10 -0.14
-11 0.14
-12 0.38
-13 -0.15
-14 -0.15
-15 0.72
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.15
-2 0.6
-20 0.15
-21 0.06
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.71
-4 -0.58
-5 -0.8
-6 -0.06
-7 -0.03
-8 0.03
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 2 3 7 9 11 rings
-6 2 4 6 7 10 12 rings
-6 8 13 14 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00DD47E400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.0223
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.65
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17617940231750077354
-10980938 120 18411134693358998679
-11471102 20 18410572859896412934
-11543360 7 15697997487360581328
-12236239 1 17775284941958166769
-12644460 14 18188207598489109210
-13140716 1 18265894838211171608
-13583140 156 16371549509926681852
-13675066 3 17822293517610204712
-14790565 3 18410023143102201892
-15099037 51 18410576193360792446
-15196674 1 18410856598674524226
-15219456 202 18040999493073535983
-15309172 13 18408887347521227971
-15375358 24 18113616764072939409
-15653759 3 17022903462691708753
-15775835 57 18272368668254716805
-16945 1 18410855447306673874
-1813 80 17411911573968201782
-18186145 218 18342179972468332572
-18219364 16 18335427889137655363
-19049666 15 17533774906445792991
-19862831 5 17632857529626197969
-200 152 18201996668755657967
-20279233 1 17749394741563992859
-204376 136 18409168843709089442
-20645477 56 18188203316628273884
-20645477 70 18266452123108354983
-21499 59 18413106165031427623
-21524375 3 18337390547284342271
-21639500 275 18339913858056131431
-231179 274 18040992929798953404
-23402539 116 17846778507378362000
-23402655 69 18272646806168698877
-23493267 7 17458339723787073745
-23557571 272 14261350237411746403
-23559900 14 16589153705998847787
-25 1 18410290311214970431
-2748010 2 18123472945239160422
-293599 30 18337113462175567412
-335352 9 18410856551883558558
-350125 39 18121505918894968715
-4072396 5 18263064566527131410
-474 4 18413109459344943361
-5104073 3 18337105774046763474
-602551 16 16081382889677478841
-633830 44 18201168697270360676
-77492 1 17703784765934748843
-81228 2 17542778063756890323
-81539 233 18187365411110272434
-8272917 22 18269558243577823071
-9981440 41 16550834948260247376
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-344.64
-8.89
-1.98
-0.94
-0.11
-0.96
-0
--4.13
-0.04
-1.43
-0
--1.21
--0.11
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-764.697
-
-> <PUBCHEM_SHAPE_VOLUME>
-183.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972584.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972584.sdf
deleted file mode 100644
index 21783c0fe907ffaebad13d14e3b54cdcce9ffd4e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972584.sdf
+++ /dev/null
@@ -1,424 +0,0 @@
-49830623
-  -OEChem-10052115183D
-
- 81 87  0     0  0  0  0  0  0999 V2000
-  -10.3130    4.7421   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4798    0.4316   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1985    0.9997    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3726   -2.1605    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3204    2.9243    0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3332   -1.3102    0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8119   -4.5357   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7482   -5.8363   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4112   -4.8299   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9047    0.0723    0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7335    2.0002   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8051    0.5585    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7880   -1.6128   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5675   -0.3375    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4670   -0.1766   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1364   -0.8757    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0353   -0.7138   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5404    1.7078    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4448    1.8599   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0060    2.1467    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9088    2.2953   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0009   -3.4702   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6180   -3.4780   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2676   -2.1186    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0613    4.1050    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0099   -4.7179   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0577   -1.5580    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5688    4.6115    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0928   -5.6779   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7393   -1.2091   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6584   -1.3637    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0217   -0.6661   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9408   -0.8207    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6224   -0.4719    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7347    0.4802   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0452    1.0518   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9089    2.3139   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9636    1.5344    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7812    0.7430    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2892    2.5890   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9174    3.2189   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0784    1.6627    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0137    3.3289    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0950    2.5637    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1388    1.4300    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4283   -2.5006   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2717   -1.1796    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6894    0.2010    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5164    0.4780   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1642   -1.0080   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0143   -1.5538    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4388   -0.0437    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3318    0.1287   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8422   -1.2780   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8935    2.5835    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4492    1.0693    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2805    1.3380   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7954    2.7449   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2130    2.7127    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6701    1.2735    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5636    1.4289   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0639    2.9761   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1989    5.4912    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1753    3.8473    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7291    4.9043    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6694   -6.5933   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2838   -1.3551   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1404   -1.6307    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8269   -5.7507   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0019   -4.0148    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4835   -0.4222   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3968   -0.6749    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2592    0.1932    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5147    0.0225    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8574    3.4940   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2356    2.8656   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4370    1.8564   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8722    3.8188   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1545    1.0725    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8153    4.0218   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9575    2.6666    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  2  0  0  0  0
-  2 35  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 22  2  0  0  0  0
-  7 29  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 69  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 73  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 21 61  1  0  0  0  0
- 21 62  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 29 66  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 67  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 68  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 71  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 72  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 39  2  0  0  0  0
- 37 38  1  0  0  0  0
- 37 41  2  0  0  0  0
- 38 39  1  0  0  0  0
- 38 42  2  0  0  0  0
- 39 74  1  0  0  0  0
- 40 75  1  0  0  0  0
- 40 76  1  0  0  0  0
- 40 77  1  0  0  0  0
- 41 43  1  0  0  0  0
- 41 78  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 79  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 80  1  0  0  0  0
- 44 81  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830623
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-49
-54
-11
-43
-28
-35
-29
-53
-51
-17
-6
-16
-37
-20
-30
-42
-34
-8
-14
-31
-27
-33
-40
-44
-52
-48
-10
-45
-12
-24
-9
-38
-39
-47
-15
-23
-18
-19
-26
-25
-5
-4
-3
-22
-46
-36
-7
-41
-32
-50
-21
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 -0.55
-11 0.05
-12 0.27
-13 0.26
-18 0.27
-19 0.27
-2 -0.57
-20 0.3
-21 0.3
-22 0.11
-24 0.23
-25 0.57
-26 0.41
-27 0.05
-28 0.06
-29 0.47
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.12
-35 0.71
-36 -0.24
-37 -0.15
-39 -0.15
-4 0.31
-40 0.26
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.66
-6 -0.71
-66 0.15
-67 0.15
-68 0.15
-69 0.4
-7 -0.57
-70 0.4
-71 0.15
-72 0.15
-73 0.37
-74 0.15
-78 0.15
-79 0.15
-8 -0.62
-80 0.15
-81 0.15
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 10 donor
-1 11 cation
-1 2 acceptor
-1 3 cation
-1 6 acceptor
-1 9 cation
-1 9 donor
-3 4 7 22 cation
-3 7 8 29 cation
-5 11 36 37 38 39 rings
-5 4 6 22 23 24 rings
-6 12 13 14 15 16 17 rings
-6 27 30 31 32 33 34 rings
-6 3 5 18 19 20 21 rings
-6 37 38 41 42 43 44 rings
-6 7 8 22 23 26 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.3545
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.649
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 18272090482796440593
-10533779 1 18410008811054655117
-10533779 47 16298378038734999432
-10952577 141 18343302570036045645
-11421887 45 18340473530681916241
-11578821 258 18264771137702988316
-11607047 141 18042965377410829626
-11672396 167 8574415519401034769
-12522641 68 18131632305144989263
-12539745 222 12107773108391933471
-12838863 1 8790878588999743793
-13553643 46 18334851775843909564
-13974486 7 8790592689964463105
-14359421 15 11815894540444596941
-15152005 290 18410291424018026399
-15419008 91 17630039598211569984
-15439362 3 18411421674484744446
-15455200 26 17752472163443591613
-15685185 35 18413671306146137745
-15890870 6 18412825772739949145
-16991971 28 10015578394172889591
-16992752 21 9799426520013104614
-19302320 297 17313107479981113748
-19304671 126 18058738996074673847
-2026 5 9871744681681237013
-20609170 114 17895202151999234251
-20721686 146 18342177782773665852
-21057499 1 18338797789557724739
-21362267 313 18409723003626756472
-22002106 203 8358250437082223317
-22899556 56 17677629720773110203
-23516275 100 18116992183810503389
-23522609 53 17388550569310511566
-23523766 6 10231741302437571707
-23523787 8 15985097505588147839
-23523788 1 12757426107777884147
-23569943 247 9367047988603068901
-24771293 8 18260267422506269637
-25242607 90 7997680974830657269
-2835820 83 9295281747275866633
-2851757 41 9799401240263388029
-3918712 181 18413107238747053465
-406291 66 9439399125689610861
-4330586 98 11455884806741170006
-44802255 64 16916790737809078150
-44880568 143 18122915480734404132
-4516262 110 18269835329504041615
-6204607 403 18127415558721824561
-636775 8 9511471030568839400
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-848.93
-43.12
-7.53
-1.48
-21.78
-7.28
-0.08
--89.56
--4.99
--12.9
-0.32
-0.77
--0.99
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1867.615
-
-> <PUBCHEM_SHAPE_VOLUME>
-453.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972659.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972659.sdf
deleted file mode 100644
index ad38357ea5d4140e663ea92802eea436fcee1c7d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972659.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-136027072
-  -OEChem-10052115183D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -7.1036    0.3132    1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4666    1.8990    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0045    1.3303   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1349    1.1716   -1.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8256   -1.6041   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3196   -1.7944   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1857   -0.5701   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6388   -0.4580   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2941    0.4505   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9402    0.5038   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4708   -0.6052    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6947    1.4019    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8597    0.3431    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9720    1.3435    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4627   -1.6529   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7895    0.9049   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5104    1.2314   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0204   -0.3570   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3409    1.4824   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2434   -0.6003    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7507    1.9124   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0644   -1.3827   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1994    0.4256    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9533    1.6731    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4742   -1.8620    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3105   -2.6304    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5131   -2.8696    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2537   -2.5814   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2335   -1.2901   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9359   -2.2530   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0932   -2.4812   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5865   -0.7395   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9627   -0.0046   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0225    2.1979    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2603    2.0925    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1855   -2.6206    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4829   -1.4281    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5144   -1.7417   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2783    0.4420   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6325    2.1423   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0791    0.9992   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1891    1.0495    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5771    2.8921   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1095   -1.2509   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1464    0.2610    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7010    2.4580    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4071   -2.0713    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5628   -3.4154    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7041   -3.8411    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 42  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  2  3  0  0  0
-  4 19  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027072
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-20
-33
-12
-4
-27
-34
-19
-37
-15
-8
-5
-6
-29
-32
-23
-2
-18
-16
-13
-25
-22
-26
-11
-35
-31
-28
-14
-30
-17
-21
-3
-9
-36
-7
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.53
-10 0.3
-11 -0.14
-12 -0.15
-13 0.08
-14 -0.15
-15 0.14
-16 -0.14
-17 0.2
-19 0.57
-2 -0.57
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-3 -0.51
-34 0.15
-35 0.15
-4 -0.37
-41 0.37
-42 0.45
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.14
-7 -0.14
-8 0.06
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-6 16 18 20 21 23 24 rings
-6 18 20 22 25 26 27 rings
-6 5 6 7 8 9 10 rings
-6 7 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BC000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.9061
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.649
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17489309727973216025
-10319926 262 17275100669843025147
-10674148 151 17846225484376159636
-10939801 23 18130227163538407976
-12107183 9 17979641134610567993
-12236239 1 18413390947217189701
-12422481 6 18270401560031879015
-12596602 18 17988928872496450888
-12633257 1 17918274259680534277
-12788726 201 17561093474943740120
-13533116 47 18407762534383737688
-13551218 46 18335422340055895375
-13782708 43 16226048890150224339
-13914758 101 18261388924403621525
-14251764 18 18273216426258825045
-14341114 328 18343579651277088734
-14394314 77 18341897394171070913
-146900 427 18343296011985221792
-14849402 71 18269271443243527608
-15183329 4 18201721764852180301
-15250474 111 18270674389144802199
-15352257 5 17676212407112998603
-15537594 2 18410014338523889510
-15799311 1 18188221977849497226
-16110190 28 18343017778917457223
-17492 89 18191298270367667970
-17857418 61 18411697699326102645
-1813 80 17676493830143829052
-19377110 9 18413102870896870264
-20511986 3 18271231772989087672
-20554085 129 16630526173174210595
-21197605 99 18334296513364535330
-21315763 178 18413103987456440060
-21421861 104 18341333306245695852
-21424621 283 15051190986894071827
-21623969 137 17821729442275125130
-22061861 79 17022901250556561647
-23522609 53 18195272055097848421
-3633792 109 18261096475611416031
-3663271 9 18342742918285230913
-3680242 22 18410575050615161590
-4073 2 18192996147716314936
-46194498 28 16443065019584643158
-463206 1 18335698394789393642
-5104073 3 18130220561851355577
-513202 73 17895473631748328349
-54039377 194 18262519170533121858
-5758199 1 18339078311383192980
-7226269 152 16773803584750045545
-86090 222 16950574237726464810
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.95
-18.75
-2.57
-1.46
-7.18
-1.13
--0.08
-2.37
-7.27
--2.92
-0.27
-1.27
-0.14
--2.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1176.407
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972820.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972820.sdf
deleted file mode 100644
index 4a37aaeaeac619a2ff263dba2eb3356d259e46bc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972820.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-246391
-  -OEChem-10052115183D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    1.3771   -2.3172    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2446    2.2031   -0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4677    2.0923    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3498   -1.1490   -0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6339    0.3863    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7986   -0.0728   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9935   -0.6790    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9540    0.6670   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6342   -0.1167   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6195   -1.1633    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5540    1.0660   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1862   -1.3543    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1047    1.4141   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3728    1.0172    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2976   -1.2937   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7671    0.9743    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4263   -0.2026   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6916   -1.3366   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3652   -0.6196    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3247    0.7530   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8811   -0.2683   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2175   -2.4102    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0740    2.4700   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8792    1.9347    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7586   -2.1872   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1762   -2.2699   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3263   -1.1114    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2552    1.3028   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8440    2.8076    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3301   -1.1867   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 11  2  0  0  0  0
-  3 16  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-246391
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 0.54
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 0.09
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.63
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.45
-3 -0.53
-30 0.5
-4 -0.65
-5 -0.57
-6 -0.24
-7 0.09
-8 0.09
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-3 4 5 21 anion
-5 6 7 8 10 11 rings
-6 7 8 12 13 19 20 rings
-6 9 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0003C27700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.0444
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.82
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18333729134961532854
-12107183 9 17691407412536498810
-12236239 1 18343864424313785790
-13167823 11 18412261727052772398
-13862211 1 18335697230858427210
-14251764 18 18335416873121482562
-14341114 176 18334864926056862339
-15196674 1 18410575050503982504
-15536298 74 18413389830747147882
-17834072 33 18412543219166998438
-1813 80 17386295298619684902
-18522853 276 18412545413826831768
-18681886 176 18272928349980671026
-200 152 18413385454038303751
-20028762 73 18341888542370418294
-20612939 158 18040439923386107628
-20645477 70 18409448051465625718
-21033648 29 17313368063677460837
-21065198 48 18411136887870840418
-21267235 1 18410864243631941070
-21421861 104 17680142976603893866
-21641784 216 17531542979425208316
-23402539 116 18202559584222824997
-23557571 272 17203618076914673929
-23558518 356 17319579381177913818
-23559900 14 18270111443454511041
-26918003 58 18040437711171832475
-2871803 45 18187359913741751774
-29717793 49 18201999906475151822
-335352 9 18409730664270819590
-34797466 226 17060063696226226116
-350125 39 18411982451463645561
-3545911 37 18409168830771342631
-4214541 1 18412263908848809425
-474 4 18040720311472237380
-5104073 3 18410575058919688832
-542803 24 18411419518188439723
-602551 16 15984810601719507279
-67856867 119 18268427008910635660
-7495541 125 16845003615009459938
-9709674 26 18341057341158806919
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-397.84
-12.12
-1.89
-0.73
-3.31
-0.14
-0.02
--0.11
-0.02
--0.33
--0.04
-0.26
--0.01
--1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-896.709
-
-> <PUBCHEM_SHAPE_VOLUME>
-207.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972840.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972840.sdf
deleted file mode 100644
index b14b460d9ba2b883efe4c98386a74bc66cdc5383..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972840.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-49830599
-  -OEChem-10052115183D
-
- 49 53  0     1  0  0  0  0  0999 V2000
-   -2.8096   -1.1451    1.5493 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6577   -1.3767    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6475    2.6309    1.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2555   -0.8971    0.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5980   -3.3097   -1.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3090    1.0126   -0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6743    0.9526    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8892   -0.4365    0.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3491    1.5690    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2790    1.6225   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9128   -1.5015    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2238    2.2937    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9305    2.1971    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1064    1.1629   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0004    2.5293   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8873    1.3913   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1485    2.0642   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5546   -1.8062    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7921   -1.6799   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3091   -1.2217    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0945   -1.0951    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1387   -0.0096   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9001   -0.4670   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2212   -0.3192    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6452   -2.8375   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5964   -2.7171   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3442    0.0319    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2175    0.6666   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3479    0.6955    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4383    1.6451    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8753    0.8673   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7624   -0.3240    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8269   -1.4090   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2955   -2.5038    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4286    2.3740    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0907    3.1261    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9012    0.6342   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9221   -0.2176    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4296   -1.7660    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8083    3.0509   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7475    1.0369   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0877    2.2291   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2140   -0.4120    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6251   -0.3324   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5715   -3.3653   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4139   -3.1237   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4269   -0.1990    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2310    0.9428   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2518    1.0021    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830599
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-108
-77
-146
-98
-21
-160
-16
-59
-153
-185
-193
-66
-137
-189
-42
-86
-38
-47
-37
-155
-150
-20
-135
-55
-83
-14
-151
-165
-64
-84
-172
-109
-115
-80
-116
-159
-51
-19
-132
-63
-136
-183
-43
-170
-177
-149
-57
-194
-36
-157
-58
-101
-154
-65
-96
-46
-134
-31
-186
-39
-71
-176
-25
-119
-53
-122
-162
-27
-92
-95
-9
-61
-52
-32
-12
-182
-129
-87
-40
-78
-73
-191
-113
-103
-26
-67
-23
-188
-54
-133
-88
-99
-125
-174
-110
-178
-10
-173
-126
-104
-131
-11
-2
-130
-93
-34
-8
-7
-76
-128
-72
-139
-106
-117
-145
-100
-121
-17
-45
-179
-91
-107
-22
-82
-5
-171
-15
-112
-13
-138
-28
-192
-85
-143
-180
-175
-60
-195
-156
-90
-168
-33
-49
-41
-24
-6
-30
-4
-120
-29
-158
-50
-167
-127
-48
-97
-44
-3
-18
-79
-187
-190
-81
-169
-68
-105
-69
-70
-148
-94
-62
-124
-102
-181
-35
-140
-89
-147
-118
-166
-152
-141
-164
-163
-144
-142
-56
-123
-74
-111
-114
-184
-161
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.08
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 0.05
-2 -0.36
-20 -0.15
-21 -0.01
-23 -0.15
-24 0.04
-25 0.16
-26 0.16
-27 -0.15
-28 0.16
-29 0.16
-3 0.03
-35 0.15
-36 0.27
-37 0.15
-38 0.36
-39 0.36
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 1 21 22 23 24 rings
-5 3 9 10 12 13 rings
-6 10 12 14 15 16 17 rings
-6 5 18 19 20 25 26 rings
-6 6 22 24 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.1698
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.054
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 15028087674103512495
-11513181 2 17629766669470646487
-11578080 2 17700395147869990032
-12156800 1 16623249484471894756
-12422481 6 18260820480015968337
-12633257 1 18130502028765703888
-13075007 39 17895491305269284409
-13140716 1 18338233885513992922
-13402501 40 18260824861082934037
-13965767 371 18266156479044681834
-14840074 17 18407761447640707396
-14955137 171 18339654381654588642
-15420108 30 18271513303711072846
-1601671 61 18411136935469116274
-1979834 28 18410019818759727543
-21033648 29 17896020131850340269
-21298829 104 18131071489784330929
-23559900 14 17603591816108948235
-27425 322 15553289628247644274
-3459 110 18115598183196062299
-4112364 45 17989203759626702561
-4144715 1 18189347792585280619
-474 4 18272932704898771731
-508706 21 17313371294109948645
-513532 50 17703520912670810270
-58260988 393 15502646080096902164
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.86
-12.04
-3.32
-1.78
-11.22
-0.69
--0.39
--1.8
-5.04
--2.49
--0.77
-0.24
--0.56
-0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1270.027
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972849.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972849.sdf
deleted file mode 100644
index d1ab71193def04b43254a60ae4844792e5112352..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972849.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-49830803
-  -OEChem-10052115183D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-    1.8840   -2.4068    1.8941 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5151   -5.1267   -1.1404 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5383   -1.7522    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8548    1.6103    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8759    1.3867   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7275    1.6603    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6842    0.9202    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0290    1.7585   -0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3932    2.4273   -1.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5691   -0.4008    0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3255    0.2673    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1076    1.1435    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8376   -1.1798    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8351    0.2265    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6016    0.7943    2.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1018    2.1985   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6975    0.8572   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3351    1.3077   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2398   -0.4192   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9792    2.6155   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2410    2.2052   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7970    0.8747    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5307   -1.6333   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0773    2.9730    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3624    2.9400    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3750   -2.5981    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9952   -1.8486   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6841   -3.7783    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3046   -3.0289   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1489   -3.9939   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7670   -1.2243    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0202   -1.8132    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2118    1.2262    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4291   -0.1435    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0369   -0.4258    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8860    1.8324    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5132    0.7712    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8502    0.1932    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1122    3.2615   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1357    2.4918   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1932   -2.6535    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4120    3.8040    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0572    3.7183    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1105   -1.1131   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5624   -4.5293    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1116   -3.1975   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 16  2  0  0  0  0
- 10 19  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830803
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-24
-49
-65
-44
-60
-32
-64
-62
-29
-4
-41
-25
-9
-46
-53
-50
-12
-18
-5
-10
-26
-20
-61
-45
-47
-40
-28
-17
-34
-37
-7
-38
-42
-51
-48
-56
-6
-30
-55
-14
-27
-11
-21
-13
-68
-3
-39
-8
-16
-15
-67
-66
-19
-22
-2
-43
-57
-35
-59
-23
-63
-33
-58
-36
-31
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 -0.57
-11 0.18
-12 0.01
-13 0.28
-16 0.14
-17 -0.24
-18 0.52
-19 0.17
-2 -0.19
-20 -0.11
-21 -0.14
-22 0.25
-23 0.05
-24 -0.18
-25 -0.07
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.19
-39 0.15
-4 -0.14
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 0.51
-6 0.33
-7 -0.65
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 7 acceptor
-3 11 14 15 hydrophobe
-3 5 8 12 cation
-3 5 9 16 cation
-3 6 10 22 cation
-5 4 6 22 24 25 rings
-5 5 8 9 12 16 rings
-5 6 10 17 19 22 rings
-6 23 26 27 28 29 30 rings
-6 5 7 16 18 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.2899
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-63.889
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18200041779546147512
-11007060 377 18269256024231313184
-11370993 70 18271816743186984633
-11421498 54 17131276748741801160
-11488393 25 18124888850250218814
-11582403 64 16595842065374430828
-12156800 1 17114602865618613299
-12363563 72 17023764414788300233
-12553582 1 17405156123118822062
-12788726 201 17543604875574585776
-13140716 1 18410004408364295988
-140371 6 17968940773454607973
-14150022 121 17263551610317403256
-14223421 5 18189617137767023869
-14725015 67 17246951832290012081
-14840074 17 18117285963134416525
-14866123 147 18265880515086472898
-14955137 171 18050556358328218882
-15324884 4 18260260829025192516
-15338160 23 17478884344020085880
-15635459 17 18120100489689648727
-17138139 8 17342056585688736703
-17974551 9 16808130186870513219
-17980427 23 16950568813124864316
-1979834 28 18192460591522951433
-21033648 29 18341597257556600160
-21202864 24 18196092376960905352
-21285901 2 17822854148645602061
-21756936 100 17202768232332413896
-22113638 7 17760652864401477719
-22182313 1 17896611587818313461
-23559900 14 18048586032557197117
-238 59 18122318234486033405
-35225 105 17772182278362047118
-469060 322 17897990572060406348
-59755656 520 18059020587579814688
-6287921 2 18126033583245548399
-6438718 38 17697888312449855406
-7226269 152 14519479747328859469
-7399639 24 18408042905501352409
-81228 2 17688853651364211880
-9709674 26 17973157336216524845
-9925002 15 17687189003022266612
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.21
-7.51
-5.31
-2
-1.03
-6.15
-0.12
--5.98
-4.2
--1.92
--2.15
-1.48
--0.28
-1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1261.469
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972934.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972934.sdf
deleted file mode 100644
index 2db53394b0d8003cd4d0591945accb5fd4fe6cc0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972934.sdf
+++ /dev/null
@@ -1,151 +0,0 @@
-4269486
-  -OEChem-10052115183D
-
- 15 16  0     0  0  0  0  0  0999 V2000
-   -2.2692    0.9666   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2343    1.8781    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0723    0.2965   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7315   -2.0587    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1642   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5733    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2169   -0.7483   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2915   -1.4083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4910   -0.7296   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5341    1.5317   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2325   -2.4895    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4864   -1.1508   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2417    2.3535    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7340   -2.1904    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1141   -2.8586    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  6  2  0  0  0  0
-  2 10  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4269486
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-14
-1 -0.08
-10 0.47
-11 0.15
-12 0.15
-13 0.15
-14 0.4
-15 0.4
-2 -0.57
-3 -0.62
-4 -0.9
-6 0.3
-7 0.41
-8 -0.15
-9 -0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 4 cation
-1 4 donor
-3 2 3 10 cation
-5 1 5 6 8 9 rings
-6 2 3 5 6 7 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-10
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-004125AE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-20.5828
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.526
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12423570 1 15021879831372356553
-12524768 44 18269558243161182527
-12897270 3 18266176325898587175
-16945 1 18338516455754368933
-18185500 45 18412262860829082575
-193761 8 18338798918368102180
-21040471 1 17618222149202462052
-23552423 10 18334862722596104231
-241688 4 18121781634019790352
-2748010 2 18338515231635916231
-29004967 10 18335986453586602019
-5084963 1 17842568619025991185
-528886 8 18194960979089462777
-66348 1 18411420592030484039
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-194.7
-3.09
-2.02
-0.6
-0.72
-0.09
-0
-0.18
-0
--0.56
-0
-0.06
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-414.334
-
-> <PUBCHEM_SHAPE_VOLUME>
-110.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972937.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972937.sdf
deleted file mode 100644
index 664ef82042120a5383dfc5d73e20939b1abbeec5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972937.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-135533388
-  -OEChem-10052115183D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    1.5466    0.3868   -0.4390 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4619    1.2926    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4213   -1.6095    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8966   -1.5393    1.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2108   -1.1277    1.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532    0.3167   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1285    0.0014   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1366    0.6276   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3375    0.9617    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3336   -1.1317    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0013   -0.8696    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1275   -0.6268   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6961    0.6634    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4860   -0.9254   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2705   -0.2801   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2052   -0.3171    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5978    0.8630    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7974   -0.6933   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5828    1.6669    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7823    0.1107   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1752    1.2906   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8433    0.9392    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9119    1.4528   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8985    1.6989    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5295   -1.1381   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9752   -2.3066    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9322   -1.6604   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3181   -0.5597   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1439    1.1641    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4998   -1.6117   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8888    2.5855    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2436   -0.1822   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9422    1.9164   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2997    1.5345    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9796   -0.1137    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3604    1.2005    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  3  0  0  0
-  7 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 24  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135533388
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.24
-10 0.62
-11 0.65
-12 -0.15
-13 0.08
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.28
-23 0.15
-24 0.15
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.49
-5 -0.63
-6 0.03
-7 0.12
-8 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-5 1 4 7 10 11 rings
-6 16 17 18 19 20 21 rings
-6 6 9 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0814134C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.8574
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.447
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16008752437470870652
-106641 1 17095532824277420657
-11128504 68 18413102871018098766
-11646440 116 17894352185590858868
-11724838 91 15719400572528326078
-11796584 16 15913325801895156894
-12236239 1 18343863307986266229
-12403259 118 14923940132996052798
-12616971 3 18337094671340323562
-12670543 26 14045744802849612217
-12730499 353 18260271820062553266
-12916748 109 17894912910634805724
-13533116 47 18336546015533902986
-13668630 136 10303809878474214169
-13914758 101 9367353622221971883
-13955234 65 18041834009783668506
-14251752 14 16200156469173483856
-14251764 75 16953400159305265428
-14528608 73 18342170094534136222
-146900 427 18186799171296097480
-14840074 17 18260265252608690911
-14848160 23 14273731841614433200
-14933364 13 17703793625777242177
-15183329 4 15841559552220385896
-15575132 122 18338231566595747557
-15788980 27 14189569749741223124
-17834072 8 14477241556842981177
-17844677 252 16988560246857109944
-17857418 61 9511465524146699436
-18785283 64 16588883397963169444
-190975 80 16660938754840016009
-200 152 9655574123737396507
-20567600 234 14779555612253608830
-21033648 29 18340766065714989176
-21315764 119 16845584101625879644
-21623969 137 17095244709017240321
-220451 1 18413670201368897439
-22061861 79 14261350258443743524
-22079108 93 18113901563048297792
-22149856 69 17096101173405705217
-22224240 67 17894635851264140931
-2297311 6 17060617824232009725
-23081809 10 18341322336219103391
-23175994 123 13973676269841425651
-23198884 109 18131634490849818463
-23536379 177 17561083605272118196
-23569943 247 18193838133185060018
-3004659 81 15841555167881592518
-3472631 163 17750239261415896652
-34797466 226 17489023876709524468
-3545911 37 17603304843690097630
-4058900 60 16558203613724052367
-4073 2 18202001079371008382
-4340502 62 14851603271916169208
-5104073 3 17895185662801743466
-5265222 85 16772665701704917428
-53794403 172 17897732200457437316
-542803 24 18272930522564183636
-543368 44 18339917211998588053
-5758199 1 18333737909859241801
-59682541 35 16805896181153976377
-59755656 215 13470416543233436852
-59755656 520 18408605859755028811
-7495541 125 14923950058696810388
-8988823 20 7925621190618013902
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-434.9
-17.08
-1.48
-1.41
-0.01
-0.18
-0.46
-5.02
--4.39
--1.21
--0.23
-0.97
--0.19
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-935.968
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1972988.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1972988.sdf
deleted file mode 100644
index f27e87d08cb6d827152ecf0f348e20b75ec6b87f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1972988.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-49830316
-  -OEChem-10052115183D
-
- 23 25  0     0  0  0  0  0  0999 V2000
-   -4.8558   -1.0830   -0.7117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.8265   -2.0283    0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7540   -0.6265   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2942    1.2601    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6631    1.0499    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4244    0.1392   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1876   -0.5334    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4259   -0.8207    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4662   -1.8655    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1520   -0.0199    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8227    1.4618   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1872    1.7189   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2029   -0.8175   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0799    0.6643   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4483   -0.2237   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5582    1.7244    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1660   -2.7216    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3139   -2.9042    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1044    2.2681   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5438    2.7243   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0817   -1.8409   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1474    0.8468   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7013    2.7498    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 16 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830316
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.18
-10 0.36
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.16
-15 0.49
-16 0.47
-17 0.15
-18 0.27
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-3 -0.57
-4 -0.62
-5 -0.62
-7 -0.05
-8 0.11
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 acceptor
-3 4 5 16 cation
-5 2 6 7 8 9 rings
-6 3 6 8 11 12 14 rings
-6 4 5 10 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F859AC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-34.4777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.709
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18334294223671796837
-10967382 1 18409168822429282408
-10980938 120 18335422327128620040
-11471102 20 18334573551343889326
-11806522 49 18411134757709557719
-13380535 76 18334859441499838834
-13583140 156 16371285640136968905
-13862211 1 18263078839147119578
-14144814 61 18409450245644833065
-14251717 144 18335417976068305958
-14415576 193 18408608050008488588
-14576447 43 18270951462265266015
-14897335 6 18409166649265566354
-15196674 1 18411138021763480724
-15442244 35 18122627141492690298
-15536298 74 18342740693760982084
-15775835 57 18412270518766541724
-16945 1 18409177605722039234
-17492 89 18340768135531406087
-17802600 8 18409442596403381580
-17862501 102 18410003326080075274
-18186145 218 18335703819100564238
-19050596 39 18411702062965474185
-19422 9 18272653415891128727
-200 152 18413102879581626959
-20279233 1 16081088169190373323
-20300324 65 18130788983983521193
-20645477 70 18410290285461367895
-21267235 1 18411990156181137999
-21501502 16 18339642231212622705
-21524375 3 18335138730438208074
-221490 88 18336837419773622410
-22854114 111 18335141981480492312
-231179 274 17385995178757451156
-23402539 116 18272082816258010252
-23402655 69 18411135801460658677
-23557571 272 17418379090356281425
-23559900 14 18198616644809411650
-25 1 18333734606881769126
-25610 137 18410577322931890411
-2748010 2 17403742640854850104
-2871803 45 18410287038855942951
-474 4 18041563645359519412
-4990 188 18059585671920544118
-5104073 3 18411138013226060771
-57096353 35 18412824720124490325
-58051976 378 18413669131948648327
-603831 33 18270950319793259799
-6333272 397 18334577996492602866
-7364860 26 18269559342899767494
-7832392 63 18124318198813475320
-9709674 26 18411426085436736567
-9981440 41 17545032067348085536
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-311.22
-8.1
-1.94
-0.72
-3.47
-0.01
--0.03
--0.54
--1.58
--0.35
-0.19
-0.19
--0.02
--0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-690.89
-
-> <PUBCHEM_SHAPE_VOLUME>
-167.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973013.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973013.sdf
deleted file mode 100644
index 6d8e555aaa3c86f689968b1e72bf32a349e02405..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973013.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-49830727
-  -OEChem-10052115183D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-   -0.4577   -4.2008    0.0765 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.6221   -0.9288    0.0035 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9172    1.2182   -0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9846   -0.0687   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663   -1.3989    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1674   -1.0897   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7648    0.8680   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1648    2.4537   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6773    2.7815    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0407    3.5682   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3309   -0.0347   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4468   -1.3055   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1932   -2.4657    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9809   -0.4279   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5625   -2.2951    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0996    0.7177   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9805    1.5232   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5287    1.0854   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3009    2.3577   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9294    1.2529   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5152    2.8711    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0052    2.0103    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1293    3.7298    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9279    3.7297   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3872    3.3221   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4867    4.5113   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2888   -2.3640    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2449   -3.1393    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9923    2.6045   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0315    0.7203    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0376    0.6663   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6547    2.1728   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830727
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-84
-6
-73
-60
-71
-2
-75
-88
-80
-90
-74
-7
-89
-25
-83
-31
-76
-50
-62
-87
-68
-44
-53
-17
-92
-19
-22
-61
-82
-18
-47
-24
-20
-35
-41
-52
-33
-55
-21
-3
-38
-27
-51
-70
-40
-57
-12
-23
-26
-85
-37
-77
-94
-28
-48
-29
-69
-49
-11
-81
-42
-91
-16
-34
-93
-39
-79
-30
-95
-15
-43
-56
-63
-45
-54
-65
-72
-32
-66
-67
-58
-36
-4
-10
-86
-14
-9
-64
-13
-5
-8
-78
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.11
-11 0.72
-12 0.41
-13 0.11
-14 0.46
-15 0.16
-16 -0.14
-17 0.08
-18 0.18
-2 -0.08
-20 0.4
-27 0.4
-28 0.15
-29 0.15
-3 -0.87
-4 -0.62
-5 -0.58
-6 -0.62
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 donor
-1 5 donor
-3 5 7 14 cation
-3 8 9 10 hydrophobe
-4 3 4 6 11 cation
-5 2 7 14 16 17 rings
-6 4 6 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.559
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17761775469731196806
-10608611 8 18413388765421191670
-10967382 1 17545882629121435287
-11370993 70 18265889151321550253
-12107183 9 18046051667725959874
-12173636 292 18410007728099774527
-12788726 201 18337661018470516323
-13140716 1 17978799230820554546
-138480 1 16897081639703871197
-14123255 52 18192992617100391933
-14142880 1 18113613465585795693
-14508225 48 17766264754306248023
-14790565 3 18411990174210456753
-15042514 8 18193000541262714851
-15442244 35 18337106774937867826
-17134986 127 18049440336101747797
-17834072 32 18265896856503435204
-20510252 161 18413673521515637339
-20621476 13 17327735102691637957
-20671657 1 17762905364030711375
-21339142 51 18121212349317116103
-21524375 3 18271804554185901095
-21650355 55 18121500421163133215
-22182937 141 18342184314833659057
-2297311 6 18196668490983684558
-2306618 200 18201168752957262226
-23402539 116 18199464544679420231
-23557571 272 18199478825524189990
-23558518 356 18260555497698200955
-23559900 14 18197210576155098672
-238 59 17033845570404319061
-23845131 108 18049459045728713849
-266924 87 18411127018632704063
-283562 15 18411416216028820531
-3071541 12 17762902065432849223
-3091708 16 9197470283136167490
-350125 39 18338243647984952795
-4214541 1 18410575093949404244
-474 4 17907011773378433265
-5939293 188 17113533715162183735
-7364860 26 17618502082481144351
-9709674 26 18342464785278587382
-9981440 41 18336820888633936995
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-355.32
-7.8
-4.75
-0.73
-10.59
-1.52
--0.1
--4.85
-0.49
--5.03
--0.06
--0.22
--0.33
-0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-712.541
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973016.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973016.sdf
deleted file mode 100644
index 6fecde4075bd6684069176fcca31e93018e204a9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973016.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-49830807
-  -OEChem-10052115183D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-    4.5908    1.2505   -0.1890 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0946    4.4979   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0791   -3.0527   -0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9899    1.1117   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6944    2.0518   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3096    0.4498    0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5397   -1.6403   -0.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3182   -0.8416    0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6727    1.6659    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6584    0.2663    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6843   -0.7164    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0542    2.4962   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7763   -1.0458   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7520    1.1098    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4690    3.8206    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0535   -1.5641   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4827   -1.9645   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9508   -1.7814   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0157    0.5776    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1660   -0.7352   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8894   -0.3395   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5118   -0.5115   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7675   -2.8796    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7062   -1.4376    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1451   -2.7077    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5673    1.9198    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9168    1.3938    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4182    2.2629    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2730    1.9232   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8102    2.6984   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6435    2.1307    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1623   -0.0219    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2453    4.4544    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3192    3.6522    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1808   -2.5827   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8972    1.1987    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1612   -1.1205   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8981    0.3512   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3495   -3.8763    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7805   -1.3254    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7807   -3.5622    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9933    2.9247    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5340    1.9663    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1694    1.2832    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4616    5.3354   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1 21  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 17  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830807
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-64
-20
-68
-71
-44
-75
-67
-39
-31
-41
-58
-37
-35
-33
-45
-65
-57
-55
-14
-66
-23
-7
-46
-15
-50
-54
-73
-53
-49
-52
-6
-70
-74
-38
-12
-27
-34
-72
-43
-63
-4
-47
-9
-40
-18
-62
-69
-48
-24
-29
-3
-21
-25
-61
-59
-28
-42
-32
-19
-11
-56
-2
-36
-13
-8
-60
-16
-10
-26
-22
-51
-30
-17
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.2
-10 -0.15
-11 0.25
-13 0.23
-14 -0.15
-15 0.28
-16 -0.15
-17 0.54
-18 0.09
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.01
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.11
-3 -0.57
-31 0.15
-32 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.15
-45 0.4
-5 -0.65
-6 0.05
-7 -0.57
-8 -0.49
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-5 6 7 10 11 13 rings
-6 10 13 14 16 19 20 rings
-6 18 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9942
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18412824681655030627
-10670039 82 18337125484068526436
-10906281 52 18201453450056450987
-1100329 8 18122908895478673478
-11045515 52 18260828155734527781
-12107183 9 17474389075964157170
-12107698 1 18189049803190122378
-12166972 35 17894917308264455942
-12236239 1 18411981343393751199
-12403259 226 18268707204345184274
-12403260 363 18265331707890541074
-12838862 33 18339064004361891828
-13004483 165 18337945689076591437
-13402501 40 18342736360171129432
-13533116 47 18336546032334068010
-1361 2 18337953527371412128
-14394314 77 18412833486217064689
-14528608 73 18343864432909332975
-14784336 7 17915739993306906057
-14790565 3 18343868792791333267
-14840074 17 18131632300838491149
-15196674 1 18412544293083142555
-15927050 60 17621602043735635565
-15961568 22 18410862044798557636
-17492 89 18194962937764114778
-18681886 176 18201714004126585490
-19611394 137 17898585420984453154
-20511986 3 18338785767721489591
-20715895 44 17976816485387013997
-21033648 29 16732976501502097567
-21792934 111 18339351964854842273
-22113638 7 18266739275947350492
-221357 26 18271531905905054022
-23402539 116 18341887442900475415
-23559900 14 18057321678326277991
-245318 6 17824280403767408940
-24771750 20 17754747348883885997
-3004659 81 18412263900638800122
-34797466 226 16702027521111803037
-350125 39 18339923710832570618
-3680242 22 18409739434599312609
-4073 2 18041285447237686371
-46194498 28 17916596323891482278
-474 4 18186804729384867010
-5104073 3 18410295787657366043
-513532 50 18201169810315717958
-5283173 99 17970339331165122469
-59755656 215 18409735062823531406
-67856867 119 18411695461453592850
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-500.5
-13.74
-4.22
-0.84
-4.79
-3.2
--0.08
--1.08
--0.2
--2.59
-0.48
--0.43
-0.37
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1062.534
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973098.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973098.sdf
deleted file mode 100644
index 7bda096d618db5bb8052d4d3d2aa95d39e4e952c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973098.sdf
+++ /dev/null
@@ -1,215 +0,0 @@
-2831603
-  -OEChem-10052115183D
-
- 26 27  0     0  0  0  0  0  0999 V2000
-    1.8730    1.0194    0.6729 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5509    2.4035    1.0728 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5409    0.9046   -1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5394    0.0165    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4367   -1.9031   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0855    0.0757   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6391   -0.8772   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7278   -1.1925   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4489   -0.1292   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8230   -0.4770   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7597    0.1734   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1402   -1.3225    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2608   -0.2721    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4510   -1.0199    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1810   -0.8834   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6118    1.1616    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5096    2.3223   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8170   -2.1275   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0663    0.2210   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5216   -1.9068    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8287   -1.3732    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0751   -0.0217   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5000    2.7050   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8476    2.6095   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1869    2.7617   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7105   -0.3716    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  2  3  0  0  0
-  8 18  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 21  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2831603
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-1
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.24
-10 0.12
-11 0.08
-12 -0.15
-13 0.08
-14 -0.15
-15 0.62
-16 0.58
-17 0.28
-18 0.15
-19 0.15
-2 -0.38
-20 0.15
-21 0.15
-22 0.37
-26 0.45
-3 -0.36
-4 -0.53
-5 -0.57
-6 -0.49
-7 0.03
-8 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 1 6 10 15 16 rings
-6 7 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-002B34F300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.3903
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18408039619576635644
-10646746 165 18113334198164012036
-11132069 177 18040438823600153259
-11543360 7 17988345036349268743
-12236239 1 16415485930306402306
-12403259 415 18335988596828088573
-14178342 30 17313099787029781618
-15219456 202 18409167718559481230
-15342168 16 18130233781792568320
-15375358 24 18337381721300472904
-1813 80 16842507569692217414
-18186145 218 18202285788231044494
-19049666 15 18261395481737319082
-19433438 15 16558756671908484307
-19784866 34 17702383039022926008
-20510252 161 17968101893679577817
-20645477 56 18409452513387766667
-20645477 70 17988369191435609158
-21033648 29 18335137587702821624
-21065201 7 17675930884664826442
-212916 134 17385994045086668233
-21639500 275 17774999115773312594
-22943178 12 18335991921265060194
-231179 274 18341327890344890760
-23402539 116 17676768760429286163
-23503958 25 18187653491609501940
-23557571 272 18113346318366484292
-23559900 14 17895476921577284310
-268830 7 18059583455300688187
-27216 239 18261948665051147337
-3082319 5 16056880251514265438
-341906 21 17603579725158883604
-474 4 17916866962486044752
-495365 180 18264471923919987978
-57096353 35 15985098634921257188
-573450 72 15936405662978850499
-6049 1 18335436663560798486
-633830 44 17346053202654407142
-7615 1 16558753382164222994
-77492 1 16415484830763164962
-90316 7 15719384023518194951
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.96
-9.27
-2.07
-1.39
-2.53
-0.94
-0.12
-4.47
-0.66
-1.12
--0.27
--0.83
-0.02
-2.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-693.986
-
-> <PUBCHEM_SHAPE_VOLUME>
-193.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973138.sdf
deleted file mode 100644
index e515d6de28c9bab7b75dc1f4606312576fba7374..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973138.sdf
+++ /dev/null
@@ -1,453 +0,0 @@
-46894109
-  -OEChem-10052115183D
-
- 80 84  0     0  0  0  0  0  0999 V2000
-    3.2293    5.7659    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5102    4.0073   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5192   -0.8460    2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4609   -4.5261   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7105    4.2333    0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1247   -1.1771    0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3513   -4.9443   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6354   -2.0602   -0.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6807    0.0576   -1.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0874    2.0965   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1006    1.3665   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8340    3.6356   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5474    1.8489   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0871    1.7092   -3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2782    3.6506    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7991    5.6928    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0194    1.6359    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2576    0.4153   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0218    4.3527    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5161    6.3020    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2522    0.0027    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0952    0.9539    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3333   -0.2665   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0900    3.5174   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1360   -2.9027    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9452   -2.2192    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2993   -3.3000    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0304   -1.8613    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2675   -0.7236    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9939    2.0521   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5209   -2.8205   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4614   -2.4533    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2936   -4.5028   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1322   -3.2283    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0342   -2.1868    2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4987   -4.1713   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9489   -1.8684   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0634    1.2751   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9529   -2.8703    3.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7415   -0.6646   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8351    1.4008   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9429   -0.1099   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2347   -6.2689   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5407    4.1710   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9438    4.0453   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8198    3.8710   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2755    2.3618   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7853    0.7787   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7026    2.2120   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8365    2.2867   -3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1163    1.9129   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3287    0.6496   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1024    2.5759    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1033    3.8100    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0088    6.0765   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6454    5.9512    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6626    2.3724    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2844    0.1615   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1633    4.1435    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7731    4.0027    3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6274    7.3859    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6666    6.1121    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0445    1.1825    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7257   -1.0253   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0404   -0.9423   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4423   -1.4946    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4575   -5.1893   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663   -3.7610    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8329   -1.9550    3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0620   -2.1862   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0110   -0.7814   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8043   -2.3384   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9934    1.7392   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9552   -3.1257    4.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4500   -2.5586   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9666    1.9535   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7729   -0.7227   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1205   -6.5195   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1185   -7.0133   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3584   -6.2879   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 29  2  0  0  0  0
-  4 36  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 75  1  0  0  0  0
-  9 40  2  0  0  0  0
-  9 41  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 55  1  0  0  0  0
- 16 56  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 57  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 58  1  0  0  0  0
- 19 59  1  0  0  0  0
- 19 60  1  0  0  0  0
- 20 61  1  0  0  0  0
- 20 62  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 63  1  0  0  0  0
- 23 64  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 34  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 37  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 33  2  0  0  0  0
- 28 35  2  0  0  0  0
- 30 38  1  0  0  0  0
- 30 41  2  0  0  0  0
- 31 32  2  0  0  0  0
- 31 36  1  0  0  0  0
- 32 66  1  0  0  0  0
- 33 67  1  0  0  0  0
- 34 39  2  0  0  0  0
- 34 68  1  0  0  0  0
- 35 39  1  0  0  0  0
- 35 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 37 72  1  0  0  0  0
- 38 42  2  0  0  0  0
- 38 73  1  0  0  0  0
- 39 74  1  0  0  0  0
- 40 42  1  0  0  0  0
- 41 76  1  0  0  0  0
- 42 77  1  0  0  0  0
- 43 78  1  0  0  0  0
- 43 79  1  0  0  0  0
- 43 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46894109
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-100
-55
-89
-93
-79
-110
-21
-106
-45
-65
-66
-54
-99
-107
-74
-87
-28
-35
-98
-85
-113
-92
-30
-109
-86
-90
-75
-112
-73
-72
-61
-111
-96
-70
-7
-71
-20
-78
-4
-51
-23
-17
-94
-16
-57
-25
-95
-8
-101
-108
-88
-60
-11
-59
-15
-82
-52
-10
-33
-56
-81
-49
-76
-80
-97
-102
-27
-44
-41
-42
-50
-36
-91
-68
-104
-43
-29
-34
-3
-58
-103
-26
-38
-31
-105
-9
-84
-63
-40
-47
-46
-12
-18
-62
-32
-5
-19
-69
-67
-13
-22
-83
-14
-39
-6
-77
-53
-64
-37
-24
-48
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.56
-10 0.14
-11 -0.14
-15 0.3
-16 0.3
-17 -0.15
-18 -0.15
-19 0.28
-2 -0.57
-20 0.28
-21 0.09
-22 -0.15
-23 -0.15
-24 0.54
-25 0.03
-26 -0.14
-27 -0.03
-28 0.12
-29 0.54
-3 -0.57
-30 0.09
-31 0.11
-32 -0.15
-33 -0.04
-34 -0.15
-35 -0.15
-36 0.62
-37 0.14
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.41
-41 0.16
-42 -0.15
-43 0.3
-5 -0.66
-57 0.15
-58 0.15
-6 -0.55
-63 0.15
-64 0.15
-65 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.47
-73 0.15
-74 0.15
-75 0.4
-76 0.15
-77 0.15
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 8 donor
-3 8 9 40 cation
-4 10 12 13 14 hydrophobe
-6 1 5 15 16 19 20 rings
-6 11 17 18 21 22 23 rings
-6 25 26 28 34 35 39 rings
-6 7 27 31 32 33 36 rings
-6 9 30 38 40 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02CB8C1D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-159.9621
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.973
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 18264486174901291589
-11146346 40 18271515430464027185
-11386260 185 18197221351790487278
-11399510 152 17389116839073511282
-11478447 147 18410005521072374317
-11479125 193 18408880767847641333
-11621639 179 18261686939299155838
-12539747 72 17385729101919414827
-15082195 135 18270396092807595019
-15274700 147 17400372637842408831
-15320295 198 18262252070188952174
-15400415 2 18125733532656939960
-15705408 1 16765664793181089695
-15721738 15 18343302604195993512
-19053607 189 17896049895440854836
-19304152 47 17181104748346048784
-21033648 29 17168158806009057427
-23516275 100 18040715853249654605
-23569914 2 17897138365388265845
-3146122 72 18335134277227347189
-3525247 18 18190741023757471621
-376196 1 18335430122658819538
-4760202 170 18194111928975685469
-56611832 157 12292507142642917817
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-836.54
-23.21
-10.13
-2.76
-52.64
-5.39
--1.17
-29.21
-14.82
--21.49
--0.34
-2.76
--0.71
-7.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1813.644
-
-> <PUBCHEM_SHAPE_VOLUME>
-455
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973142.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973142.sdf
deleted file mode 100644
index 111d7056b659e75e8b11d9c3ef00b30e419f6fca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973142.sdf
+++ /dev/null
@@ -1,206 +0,0 @@
-49831025
-  -OEChem-10052115183D
-
- 26 27  0     0  0  0  0  0  0999 V2000
-    1.5674    2.2892   -0.5301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.5725    1.2113   -0.1246 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4029   -2.5247    0.1966 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5656   -0.3688   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6287    2.1053    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2224    1.1986   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3205   -2.6066    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7954   -0.2565   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6127   -0.0164   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0547   -1.6056    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3676   -1.1550   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8942    0.6327   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3686   -2.0821    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1986    0.1634   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4309   -1.1804    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7852   -1.3235   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6843    2.1621    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2924    3.3571   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5596   -3.1323    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1628    1.4856   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4428   -1.5548    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8888    3.0414   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4945    4.0249   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9441    3.8916    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7335   -3.4121    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3213   -2.7657   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 17  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 21  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831025
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.18
-10 0.04
-11 -0.05
-12 0.18
-13 -0.15
-14 0.18
-15 -0.15
-16 0.71
-17 0.57
-18 0.06
-19 0.15
-2 -0.18
-20 0.37
-21 0.15
-25 0.37
-26 0.37
-3 -0.08
-4 -0.57
-5 -0.57
-6 -0.49
-7 -0.8
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-5 3 8 9 10 11 rings
-6 8 10 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.0656
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.505
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-108231 29 18121781900587623187
-10967382 1 18049160274069109102
-12954195 1 18198926793710042108
-13027679 85 18123189275528997247
-13132413 78 18124319565050503253
-13140716 1 17975976789099453674
-14178342 30 18265037073228558898
-14223421 5 18411982451136162638
-14787075 74 17899978527733330282
-15196674 1 18335980956255712590
-15309172 13 17690567385842963353
-15442244 35 18265329500298410754
-16945 1 18336834194484999206
-19591789 44 16754097836298291974
-20510252 161 18341612641811845234
-21029758 11 18195521721862678327
-21501502 16 18336827485830342466
-21524375 3 17768802070602502341
-23388829 49 18409168852298887830
-23402539 116 18270675501625539342
-23557571 272 18199758092603231174
-23558518 356 18261399918480694938
-23559900 14 18412819210071774240
-238 59 16888322998691522981
-2748010 2 18266177240842984166
-3312278 4 18336545018494815743
-350125 39 18338239267186700728
-353137 74 18408599283785188403
-394222 165 16810098665320286784
-5104073 3 18408320012311551610
-6992083 37 18190748526879506148
-7364860 26 17548134893134479859
-7832392 63 18194399983646854366
-81228 2 18338531818694098923
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-356.32
-6.19
-3.62
-0.79
-2.84
-1.27
-0.17
-0.18
--0.19
--2.32
-0.2
--0.19
-0.29
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-739.617
-
-> <PUBCHEM_SHAPE_VOLUME>
-205.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973145.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973145.sdf
deleted file mode 100644
index ecf05b07317aaed688225a3c9e0092a4e65f5a3b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973145.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-49830382
-  -OEChem-10052115183D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    5.6790   -2.2122    0.7957 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8972    0.0712    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0311   -0.5477   -0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9034    0.1174    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5976    2.0341   -0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3002   -0.1834   -0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2530    1.9363   -0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9082    2.1920   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4821   -1.0516    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4939   -0.0459    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0695   -0.9232   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7400   -0.5620    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9880   -2.2700    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2037   -0.5591    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5685   -1.1623   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6642   -0.6736   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4608    1.3058   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1632   -0.4344    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2016   -1.0376   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7365    1.4019    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5757    0.1178   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0646   -0.1911    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9609    0.3660   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7036    0.0711   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7050    0.4593    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0905    0.7076    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9624    0.7543    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1668    0.3195   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4548   -3.1981    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5796   -0.3681    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2300   -1.4455   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7665   -0.1489    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1750   -1.2264   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3203   -0.7379   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2870   -0.4233   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6038   -0.1932   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3710    1.4504   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2815    2.9158   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8827    0.5179    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0642    0.9419    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0645    1.0211    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3156    1.2889   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0623   -0.4494   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0661    0.0744   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8459    3.1655   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7938    1.7738    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 16  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 45  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830382
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-29
-17
-2
-15
-22
-7
-18
-12
-31
-5
-19
-13
-11
-32
-20
-23
-14
-8
-3
-30
-4
-6
-28
-26
-27
-9
-25
-10
-24
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.08
-11 0.05
-12 0.3
-13 -0.11
-14 -0.15
-15 -0.15
-16 0.12
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.72
-21 0.12
-22 0.69
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.37
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-45 0.4
-46 0.4
-5 -0.62
-6 -0.55
-7 -0.9
-8 -0.9
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-4 4 5 8 20 cation
-5 1 9 10 12 13 rings
-6 11 14 15 16 18 19 rings
-6 21 23 24 25 26 27 rings
-6 4 5 10 12 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-02F859EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.7294
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603303764930457411
-10162869 55 18336256938259097111
-10299344 5 18060418002423334099
-10411042 1 17975126545396763562
-10554248 39 17630881608578621983
-106641 1 14634870881845086684
-10906281 52 17703241654314221347
-11315181 36 18343582946345153539
-11646440 116 16732708237844379877
-11719270 70 17203326672063753071
-12089408 11 17989485204765189595
-12166972 35 8430309139396202831
-12236239 1 18202561796226064222
-125118 31 18339081493426373745
-13383665 225 16773258205350018569
-13533116 47 18041561334593560218
-13617811 41 16343986914203567208
-14170010 4 17894633647560847862
-14251757 52 17775563165449508104
-14251764 18 17989203738104029083
-14294032 229 17346315960622947749
-14849402 71 18340770433275476177
-14856354 85 17346595301559575413
-15131766 46 18193832871876126196
-15183329 4 17418096520637768313
-15301273 46 16660360364130791023
-15419008 47 17095518483540077141
-15419008 91 16660634172902044357
-15461852 350 16917344858200612615
-15510794 2 17603305947649712995
-1577012 14 18202280316347640583
-15840311 113 18412265052085609628
-15849732 13 13470683750682101177
-16120349 18 18408879650892373949
-16989713 51 16486396829260922175
-17093844 174 17385443216496080155
-1818759 1 11025794275926322472
-18335252 114 18202283611046752148
-20157964 124 18408886222530167714
-2026 5 9655038644764929556
-20505436 4 18272647992012676886
-20771845 171 17846786187434165318
-21150785 3 17560801044180449445
-21267235 1 8574441932848076512
-21792934 111 17168142326361357701
-22224240 67 17822009813572263755
-23081809 10 17988917864801596399
-23576562 1 17058920251003549857
-255183 451 17771356275486541854
-3092352 35 18131630088519455158
-3383291 50 15791742914556069105
-397830 11 17749683998910687515
-4073 2 18041283261051723538
-4325135 7 18272087193299248061
-4340502 62 17894914027326686130
-445580 37 15985111790986347051
-45377200 153 11887370531855356973
-5104073 3 16806153350820828121
-5758199 1 17775567525020946927
-59520757 100 15912751903563716181
-67123 10 18408882946044945519
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.32
-27.49
-1.79
-1.29
-35.93
-0.26
--0.03
-10.36
--2.05
--5.22
--0.01
-1.94
--0.13
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1191.59
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973178.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973178.sdf
deleted file mode 100644
index cc52094af6f6a078bd76a37cb8e8686734c2edbc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973178.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-11856995
-  -OEChem-10052115183D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-  -10.1469    0.6075    1.5044 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6669    1.5920    0.2333 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9504   -0.0117   -0.5821 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3651   -1.5170    0.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7097    1.0843    0.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8660    0.0561    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3093   -0.5622    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4239   -2.5250    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8503    0.0210   -1.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0928   -2.5104   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1444   -0.1903   -1.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6187    0.6266   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4299   -0.4947    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2179    0.4705   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7696   -0.3069    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2071    1.8966    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3863    0.9377    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2797   -1.8947    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5655    2.0469    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2720    0.4442    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8006    0.3463   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5045    0.1708   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9175    0.2946    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4460    0.1969   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9508   -0.0291   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4622   -0.2858   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6160    1.1033   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5177   -0.4447   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6688   -0.2167    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0420   -0.4697    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8168   -0.5373   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9679   -0.3094    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2628    0.4105    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6089    2.7898   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9867    3.0483    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5780    0.5390    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5210    0.3639   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2523    0.2838    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1384    0.1013   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0734   -0.0630   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2276   -2.0289   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0123   -3.5225   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0605   -0.2469   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3955    1.9455   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5633    0.1620   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6298    1.2221    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3531   -0.5000   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8950   -0.0935    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6433   -0.6692   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1386   -0.2561    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 30  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 22  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11856995
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-12
-5
-9
-10
-3
-7
-11
-2
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.34
-10 -0.88
-11 -0.55
-15 0.14
-16 -0.15
-17 0.08
-18 0.37
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.15
-24 -0.15
-25 0.69
-26 0.12
-27 0.28
-28 -0.15
-29 -0.15
-3 -0.34
-30 0.08
-31 -0.15
-32 -0.15
-33 1.3
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.02
-40 0.37
-41 0.4
-42 0.4
-43 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-50 0.15
-6 -0.57
-7 -0.36
-8 -0.41
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 11 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-3 8 10 18 cation
-5 4 8 13 15 18 rings
-6 12 13 15 16 17 19 rings
-6 14 20 21 22 23 24 rings
-6 26 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B4EC6300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.4849
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.969
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17703792522466233485
-10299344 5 18131911576406888758
-10533779 47 18187660055237571627
-11135926 11 16950555606923543587
-11181472 205 18059584550596943657
-11315181 36 14405190578357767239
-11719270 70 16559034874062262758
-12082328 90 8142094152544225195
-12089408 11 17847058887660521935
-12144603 126 18131633404228419177
-13553643 46 18343022186435748401
-13560911 43 17489873752164120201
-13617811 41 15357697466428403334
-13673619 4 15357696405623924119
-14040222 383 16917062309382552975
-14068700 675 14201394975839391127
-14251764 18 17775563156384728462
-14251764 46 17822009821766201897
-14294032 229 16415759712944399604
-15183329 4 16272214098193649043
-15328684 2 17417817171195778810
-15392192 104 17561083630757664230
-15419008 91 17023446651268831693
-15510794 2 17749106699097146059
-1577012 14 17775560961851736431
-15840311 113 17703507796817186240
-16728433 110 13262399990029888078
-1754911 235 11600006536204990609
-1818759 1 14418132911794270425
-19315958 150 18333452058364012922
-20105231 36 17022903432416272954
-20554085 129 15554445189135355950
-21267235 1 15719393936893395053
-21362267 313 17774167786573201003
-23569943 247 16881022319414610866
-23576562 1 11815312916183381331
-246663 6 15140961760188686221
-24771293 8 15913059703297128137
-24893992 56 14117511052018188639
-249057 3 16081090407158426267
-335507 130 17821726156561801846
-3383291 50 16877946053246407787
-4340502 62 18410007763472407990
-5937810 71 11527685059577805315
-6201320 215 18269554932960755201
-6691757 9 16415483788183579487
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-613.9
-35.32
-1.59
-1.3
-47.08
-0.62
--0.37
--5.06
-10.05
--4.16
-0.26
-1.26
--0.03
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1357.101
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973211.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973211.sdf
deleted file mode 100644
index 69aa51d1c0a6dfba1e48de56c6985978dbb3c473..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973211.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-18451223
-  -OEChem-10052115183D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-   -3.7297   -0.7677   -1.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9149   -0.8940    0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7657   -0.9432    0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9436    3.0471    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6289    2.7232    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2498    0.2597   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4988   -0.0293   -0.5449 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6627   -3.2498    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0825   -2.8706    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0030   -1.9403   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1617   -1.3627    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5471    0.4091   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1396    0.7942    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2415    1.0936   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5798    0.7132   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6135    1.4915    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3672    0.1430   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9868    1.1133    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0724    0.1738   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9572    2.2843    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0423   -0.9066   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2203    2.6439    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6975    0.8040   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8397   -0.4282    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8571    0.2302   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0898    0.8324   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2320   -0.4000    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1973   -0.2865   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7243   -0.4016    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1401   -0.4247    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9324   -0.0563   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7238   -1.1152    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1397   -1.1385    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9316   -1.4837    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4320   -0.0575   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6574   -3.9740   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1400   -3.7023    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2507   -3.1426    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8317   -3.3901   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1007   -1.7995   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9394   -1.9496   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8007   -0.8958    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5707   -1.1346   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1593    1.1099    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8547    0.5095   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6336   -1.7553   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9535    3.3106    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1140    1.2791   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3668   -0.9224    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5636    1.3276   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7538   -0.8874    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4787    3.5877    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1686    2.2219    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6317    0.7376   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5811    0.4880   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9340    0.4982   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8332   -1.4200    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0738   -1.4333    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9325   -2.0399    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2296    0.0568    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3492    0.8974   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7271   -0.8322   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 20  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 52  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 18  3  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 30 35  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451223
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-11
-16
-26
-5
-20
-14
-9
-19
-4
-13
-12
-10
-21
-23
-22
-7
-15
-8
-25
-18
-2
-17
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.27
-11 0.27
-12 0.47
-13 -0.2
-15 0.04
-16 0.07
-17 -0.05
-18 -0.07
-19 0.05
-2 -0.57
-20 0.41
-21 -0.11
-22 0.16
-23 -0.15
-24 -0.15
-25 0.12
-26 -0.15
-27 -0.15
-28 0.69
-29 0.12
-3 -0.81
-30 -0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.14
-4 -0.62
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-54 0.37
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 20 cation
-5 1 14 15 17 21 rings
-5 3 8 9 10 11 rings
-6 19 23 24 25 26 27 rings
-6 29 30 31 32 33 34 rings
-6 4 14 15 16 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198B1700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.762
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17418088785707493276
-10076449 9 17418373580087483329
-10100884 174 18335138752209399147
-10162869 55 17675927603837001542
-10299344 5 18334856092427186916
-10533779 47 16702026336556015542
-11135609 99 18336548326231518199
-11181472 205 9871478611986514134
-11410812 94 17385998431097877405
-11456790 92 16988844994825786745
-12013929 94 18409732871646717251
-12089408 11 18186805768313213868
-12498461 61 18334853926530177083
-12539745 222 18260544512005217181
-13383668 254 12463283769552948967
-13740195 50 18201998849918569075
-14202775 3 18341899550598334638
-14279260 333 18408882950287925271
-14400156 96 17822578338979149284
-14918687 75 18187645825667858862
-15247644 1 16950284005243164794
-15274700 256 18341331171451972218
-15392192 104 18412262814650617950
-16728433 281 7925095662762940983
-17686467 74 18272082803653306881
-20156587 128 9079126561890455720
-20501277 279 16487538040108735327
-21057603 130 17821730550804027015
-21102433 48 18186516609535243451
-21360443 89 18341891927088814967
-21792961 116 14851601059839050772
-21895431 317 17749380430870698202
-22899556 10 17480039501929776329
-232437 2 18113899364368258270
-2835820 33 18344146998765161962
-3092352 35 18408041794180891530
-3986486 107 14273448185585783367
-4017518 198 13767929018544079257
-4353968 344 17603579708901986237
-4625314 4 12107802812759869574
-58083652 198 16009043778415346212
-59521270 166 8862946065408656289
-59521660 218 17895203254461332300
-59584819 82 17530969098495532859
-59682541 35 17561081401663907329
-6691757 9 18413395323609880451
-9663363 56 17989204833927682341
-9953998 17 16056874754383408191
-9962374 69 17821728355959486396
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.36
-41.45
-2.53
-1.33
-41.18
-0.08
--0.13
--29.76
-10.02
--7.87
-1.05
-1.68
-0.12
--2.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1504.629
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973348.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973348.sdf
deleted file mode 100644
index 298ff50048c6bdcfc072b25b5445bfd0a20eeb49..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973348.sdf
+++ /dev/null
@@ -1,697 +0,0 @@
-49830454
-  -OEChem-10052120433D
-
- 61 65  0     1  0  0  0  0  0999 V2000
-   -4.6965   -4.4884   -2.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0880   -0.1523   -1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9972    0.8016   -1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1698   -2.5044    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3453   -1.7943   -1.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6147    3.4547   -1.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7631    2.6587    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6965   -2.0335    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9227   -1.6538   -1.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.2975   -1.9780    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7111   -0.9542    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4947   -0.2162   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3760   -1.3086    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3252   -2.9168    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1896    0.2438    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4919   -0.5218    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3167    1.0410    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9890    0.6621    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4794    1.0432   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5712    2.3178   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7939    2.3990   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1628    1.0899   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0408    1.5130   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7219    1.4330   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1558    2.2429   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1851    3.4452    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4319    2.5590    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3331    3.4605   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5041    3.5252    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9862    0.4877   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7880   -0.9582   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2789   -1.9333   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1108   -1.3341    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0925   -3.2845   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9246   -2.6853    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4156   -3.6605    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0704   -3.0550    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3267   -1.3941    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3492   -2.3484   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9612    0.1142   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8368    0.4448   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3498   -3.8405   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2915   -3.0037    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2204    0.5569    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6424   -2.7537   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4880   -1.6273   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5391   -0.8180    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6796    1.9670    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279    1.2965    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6358    0.1496   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4524    0.6269   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1756    2.2991   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4898    4.2032    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9457    4.4613   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7945    4.3421    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4537    1.9690    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0275    3.4230    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8024   -1.6451   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7348   -0.5945    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4000   -2.9780    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2632   -4.7095    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 45  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 27  1  0  0  0  0
-  7 56  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 12  1  0  0  0  0
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- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830454
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-120
-139
-298
-149
-384
-365
-323
-220
-76
-216
-331
-279
-212
-354
-117
-343
-333
-129
-376
-81
-164
-235
-372
-380
-162
-314
-264
-349
-27
-381
-286
-89
-165
-88
-232
-205
-319
-3
-378
-9
-132
-345
-236
-206
-239
-341
-393
-65
-214
-351
-243
-163
-18
-366
-338
-274
-272
-200
-154
-227
-199
-334
-373
-131
-219
-360
-153
-276
-370
-327
-167
-174
-78
-175
-111
-182
-148
-271
-168
-289
-80
-342
-335
-278
-386
-287
-307
-74
-75
-229
-305
-94
-310
-173
-309
-265
-181
-326
-369
-159
-253
-301
-96
-363
-23
-224
-105
-255
-379
-330
-238
-392
-248
-282
-328
-201
-161
-30
-52
-261
-209
-233
-251
-340
-302
-11
-318
-42
-296
-136
-304
-196
-180
-324
-260
-254
-389
-63
-348
-38
-122
-394
-223
-40
-225
-158
-270
-104
-218
-35
-29
-269
-244
-234
-275
-51
-357
-26
-222
-92
-208
-358
-101
-228
-7
-64
-191
-203
-202
-306
-73
-135
-31
-82
-102
-283
-145
-352
-142
-185
-19
-249
-194
-395
-113
-303
-213
-281
-374
-61
-294
-295
-398
-364
-186
-90
-231
-130
-151
-70
-397
-106
-320
-291
-57
-377
-48
-14
-211
-221
-215
-245
-169
-339
-166
-62
-356
-280
-85
-388
-329
-22
-33
-247
-383
-290
-387
-58
-184
-77
-53
-317
-385
-138
-344
-382
-156
-34
-60
-284
-300
-5
-137
-359
-292
-252
-112
-263
-66
-50
-316
-258
-2
-285
-91
-125
-69
-250
-109
-325
-217
-336
-347
-207
-49
-371
-56
-119
-189
-97
-141
-10
-375
-288
-256
-118
-396
-350
-297
-237
-266
-179
-8
-83
-172
-134
-140
-193
-337
-226
-267
-54
-47
-268
-390
-188
-176
-100
-332
-183
-115
-6
-311
-157
-197
-361
-160
-190
-353
-68
-195
-41
-39
-116
-368
-155
-46
-321
-257
-150
-391
-107
-84
-99
-114
-367
-246
-55
-241
-346
-108
-146
-273
-143
-293
-126
-171
-123
-110
-127
-17
-355
-192
-16
-170
-121
-44
-147
-86
-20
-262
-95
-230
-178
-322
-32
-313
-362
-128
-37
-98
-124
-242
-133
-43
-312
-259
-71
-28
-15
-177
-210
-24
-93
-299
-59
-87
-12
-152
-144
-277
-198
-204
-72
-4
-240
-103
-21
-315
-13
-187
-79
-308
-67
-45
-36
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.18
-10 -0.18
-12 0.28
-13 -0.15
-14 -0.3
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-22 -0.15
-23 0.09
-24 -0.15
-25 0.16
-26 -0.15
-27 0.1
-28 0.16
-29 -0.15
-3 -0.57
-30 0.4
-31 0.09
-32 -0.15
-33 -0.15
-34 0.18
-35 -0.15
-36 -0.15
-4 0.03
-42 0.15
-43 0.27
-44 0.15
-45 0.36
-46 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.99
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-7 -0.9
-8 0.18
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-5 4 10 11 13 14 rings
-6 11 13 15 16 17 18 rings
-6 21 23 24 26 27 29 rings
-6 31 32 33 34 35 36 rings
-6 6 19 20 22 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.7261
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11607047 403 17910660296894160576
-12156800 1 16683143670998463464
-12553582 1 18114743711704402133
-13383661 66 17251201873753595971
-14705955 166 16915378775947951201
-15001296 14 18188488098639709399
-161222 10 18115847677555681985
-17809404 112 18050812711523750391
-17909252 39 18265625457820298274
-19315092 285 15840685509744479095
-19319366 153 17169844270838571779
-20764821 26 18335984250585202003
-22393880 68 17967810591395779205
-23559900 14 18411693305459008197
-3388396 114 18048329030341166941
-444735 86 18048872197970492135
-463206 1 18187657859828690252
-513532 50 17623563555389408955
-5895379 119 18408318904236212938
-70251023 43 17908427206042445167
-86090 222 16963795083736012571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-711.07
-10.99
-5.56
-2.47
-0.89
-0.21
-1.17
-8.25
--5.12
-4.88
--1.23
--2.09
-0.07
--2.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1568.778
-
-> <PUBCHEM_SHAPE_VOLUME>
-383.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973359.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973359.sdf
deleted file mode 100644
index c1976796d48980c47689a78de1d059db426da4d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973359.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-49831046
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    2.8384   -0.5060    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0612   -2.2840    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3279   -0.7317   -0.0032 O   0  5  0  0  0  0  0  0  0  0  0  0
-    4.7659   -2.2741   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4829   -0.1683    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2191    1.6774    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1029   -1.0531   -0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -6.2103   -0.2812   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4561    1.2239   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5756    0.5592    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1781   -0.5909    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6570   -0.9186    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0439    0.5963    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8352   -0.2720   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7129    1.8972   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8550    1.1825   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8062    1.7415    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1558    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1221   -0.0598    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0709   -1.0534   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0855   -1.6404    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5481   -1.9969    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7334    2.9815   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7696    1.7579   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4471    2.7614    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0388    1.9388   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2707    0.7273   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1138   -0.7450   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  7  1  0  0  0  0
-  4  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 26  1  0  0  0  0
-M  CHG  2   3  -1   7   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831046
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-2
-3
-5
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.28
-10 0.23
-11 -0.3
-12 -0.18
-13 0.14
-14 0.01
-15 -0.11
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.22
-2 -0.57
-20 0.62
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.52
-4 -0.52
-5 0.33
-6 -0.57
-7 0.96
-8 -0.8
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 anion
-1 4 acceptor
-1 8 donor
-3 5 6 9 cation
-5 1 13 17 18 19 rings
-5 5 6 9 10 11 rings
-6 5 9 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.803
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.954
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 16732984210899685384
-11315181 36 18412547608528973817
-11524674 6 16630528449116936567
-11578080 2 16735501972553084223
-117890 112 8862947173267605694
-12107183 9 17762056540843046304
-12236239 1 18187085065636023245
-12403259 226 18410849962592018388
-12916754 54 18409731763608698473
-13073987 5 18343302565467109568
-13167823 11 18410853256952519662
-13288520 33 18410856560172702021
-13533116 47 18412825806830356672
-13551218 46 18343022177127713143
-13862211 1 18342737464167433575
-14350574 20 18334013895677921732
-15196674 1 18410856563940414885
-17834072 33 18408044022282130468
-17844677 252 18411425007204707960
-17857418 61 18410009931497332618
-1813 80 17458063746901213348
-18222031 100 17603583045363827724
-200 152 18273213088499692656
-20645477 70 18410293601777104166
-21150785 3 16153715344505823438
-21236236 1 18341613686180351705
-21267235 1 18410018736079750779
-21682296 61 18129952160987787222
-2297311 6 18272660021577385796
-23035841 295 18407760344235064883
-23402539 116 18341045298687044447
-23522609 53 18122660276944833080
-23559900 14 18336541728470771945
-2871803 45 18114176445229129579
-3004659 81 18259985968598102408
-335352 9 18410573986127527541
-4073 2 18113904913218026906
-4214541 1 18410856533991701345
-465052 167 18272093811865073886
-5104073 3 18272369758796894888
-542803 24 12324236165906729245
-559249 180 18336541608179779115
-57483677 66 18410572894245783603
-59755656 215 18261671489558499479
-7495541 125 17774719869589457097
-77779 3 18410575084900826024
-9709674 26 18335144227727386746
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-368.19
-13.88
-1.99
-0.58
-2.97
-0.2
-0
-6.61
-0.01
-0.03
-0
--0.03
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-820.78
-
-> <PUBCHEM_SHAPE_VOLUME>
-195.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973363.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973363.sdf
deleted file mode 100644
index f9df14aa93efe9dee543c374eeb81c165253239b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973363.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-49830551
-  -OEChem-10052115183D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    2.7388   -1.3204   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8069    3.3572   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1895    2.0388    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3398   -1.6072   -0.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9270   -1.6520    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2191    0.1332   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2286   -0.2037   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6750    2.5139   -1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4782   -1.6230    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9697   -1.9249   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4672   -0.7458    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4472   -2.5003   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9245   -1.3739    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8676   -1.0142    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4732   -1.0635   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0359   -0.8636    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5682    0.2444    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4681    1.2671   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3674   -1.0198    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8098    1.1317    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2494    0.0077    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6247    0.0291   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0222    2.4379   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2278    0.9295    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3956   -0.6416   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6018    1.1593    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7694   -0.4117   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3727    0.4885   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5981    2.2273    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5411   -2.5845    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6444   -2.6292   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9738   -1.0023   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4273    0.2558    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7921   -0.6186    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4591   -3.4754   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8014   -2.6536   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6271   -0.7536    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9110   -2.3499    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9017   -2.5454    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7530    0.3110    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7061   -1.8932    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5378    1.9010   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2969   -0.0713    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6330    1.4562    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9903   -1.3711   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3242    3.3200   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9916    1.7991   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3706   -0.9386   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4440    0.6184   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1485    1.3044    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8599    2.6519    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8968    2.9590    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3 26  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830551
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-69
-44
-31
-58
-52
-30
-23
-43
-37
-75
-48
-28
-80
-15
-71
-83
-66
-65
-39
-67
-32
-45
-9
-25
-36
-68
-59
-63
-77
-7
-49
-79
-60
-35
-73
-2
-82
-54
-33
-74
-50
-4
-47
-24
-76
-56
-19
-62
-12
-21
-29
-14
-57
-13
-55
-41
-64
-27
-6
-22
-81
-38
-20
-18
-46
-16
-78
-61
-42
-10
-40
-70
-34
-5
-26
-72
-3
-17
-11
-53
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-12 0.3
-13 0.3
-14 0.01
-15 0.69
-16 -0.15
-17 0.23
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 0.54
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 -0.15
-29 0.28
-3 -0.36
-39 0.27
-4 -0.66
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.37
-48 0.15
-49 0.15
-5 0.03
-6 -0.57
-7 -0.55
-8 -0.8
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 7 donor
-1 8 donor
-3 5 6 14 cation
-5 5 6 14 16 17 rings
-6 16 17 18 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 4 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.4801
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18407760352171001706
-10087517 78 17967817133179434621
-10280341 67 18189606164674969197
-10369192 42 18202004318129322735
-10554248 39 16916796158727263526
-10625338 86 18333452071328205132
-10835480 77 17632017550541183706
-11409948 8 18187657861206037641
-11761917 142 18116148878911975476
-12082328 90 16702307845396078383
-13257819 101 18343018865760519951
-13402501 40 18411982455273270601
-13668630 136 9583523109594627954
-13726171 33 18264773147810876441
-13878862 14 17203320127535393736
-13911987 19 17632574921210969271
-14028597 1 16515394154240192432
-14251764 18 16008754636235877634
-14556957 393 16271941410213865136
-14598715 104 18411972568395692712
-14739800 52 18115016412146719475
-14767858 380 15913332385932639706
-14849402 71 16443924889101088212
-15183329 4 16415481545223894930
-15289351 153 18263354816322546282
-15419008 145 17604137165323820540
-1768 4 17988370359539769163
-17686467 74 18337392742919940275
-20157964 124 17703798016220295006
-20281389 69 18409168805397275298
-21033648 29 18408602587432729686
-21307412 95 10159690271546677281
-21315759 40 15647338575589919771
-21424621 283 18260266352447690802
-21756936 100 18334288803613259331
-21859007 373 18337110073493512894
-23522609 53 16009335165939010782
-23559900 14 16773791554351795698
-249057 3 12535347883820334283
-2838139 119 18410288133698044332
-44249763 50 18343017834773280726
-44280117 145 18058448880399255447
-504843 32 17346032389486180030
-5385378 56 17530960259922101842
-58902169 19 14908181962902141864
-6201320 215 18263073345314378760
-636775 72 18408602586573464817
-6697151 62 17690549793494376775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.29
-25.12
-2.71
-1.45
-22.07
-1.45
--0.12
-17.65
-4.94
--1.72
--0.7
-0.71
-0.12
-4.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.283
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973395.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973395.sdf
deleted file mode 100644
index 5bbc243f3b0cfaa1f21992c2c62479564dce7826..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973395.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-49830291
-  -OEChem-10052115183D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -4.2539    1.8761   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0988    1.4926    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1625    2.2262    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3647   -1.6287   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0449    0.6836    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8905    2.2249    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2887    1.3369    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1310    2.0367   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7945    1.5964    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6387    2.3014   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2720    1.2076    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7332   -0.1072   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1505   -1.3998   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1114   -0.2834   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1789   -2.3172   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2273   -1.8012   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4758    1.9054    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8851   -2.0358    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9083   -1.9574   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2242   -2.4264    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2474   -2.3480   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9054   -2.5826   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8528    3.2773    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8104    1.5000    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4718    0.2934    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2877    1.0156   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5428    2.6994   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3897    0.8741    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6318    2.5968    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4636    3.3648   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1276    2.0573   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7172    1.9908    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1796   -3.3984   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2837   -2.0484   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1631    2.7442    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3695   -1.9176    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4111   -1.7763   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7370   -2.6074    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7783   -2.4680   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9483   -2.8853   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830291
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-5
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.68
-10 0.37
-11 0.41
-13 -0.05
-14 0.11
-15 -0.3
-16 0.05
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.84
-20 -0.15
-21 -0.15
-22 -0.15
-3 -0.62
-32 0.4
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-5 -0.57
-6 0.28
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 4 cation
-1 4 donor
-3 2 3 11 cation
-3 3 5 17 cation
-5 4 12 13 14 15 rings
-6 16 18 19 20 21 22 rings
-6 2 6 7 8 9 10 rings
-6 3 5 11 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.804
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.979
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 18267589193834373861
-10688039 33 17970351632093791707
-10871710 139 18048051944979301100
-10967382 1 18194683661862588626
-1100329 8 18265608776278161874
-11370993 70 18338795585916787153
-11578080 2 17273675723699911186
-11680986 33 18341336591764042082
-12422481 6 18194994944471659707
-13140716 1 18411130313009165874
-13965767 371 17625867981495797715
-14223421 5 18339366361141976370
-14251745 187 18267009725658297857
-14790565 3 17399531507158168517
-16752209 62 18267867375225335140
-16945 1 18122629353627752922
-17138139 8 17842802678508338245
-17357779 13 18125148583632433039
-17492 54 18263915554299134637
-19591789 44 17905326221588718535
-20905425 154 18270122460087784231
-21041028 32 17975421527127033323
-21197605 99 18339936961265654075
-21236236 1 18339361976587190988
-22182313 1 18201447982589151942
-23227448 37 18409730642811664167
-2334 1 18339082700153441146
-23419403 2 16915083264891087801
-23558518 356 18187648071724505032
-23559900 14 18271523075716329650
-238 59 17612845142490665493
-2748010 2 18341619204912380398
-3060560 45 17975970969065359037
-350125 39 18195530522519933568
-4340502 62 18342741780641565353
-57527452 28 15320742678449291967
-6438718 38 18201999945393958751
-81228 2 18262511627667911561
-8272917 22 17766846022616998001
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.96
-5.86
-4.01
-1.16
-2.29
-0.21
--0.02
--1.12
-0.04
--2.43
-0.27
--0.84
-0.07
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-943.726
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973399.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973399.sdf
deleted file mode 100644
index abecd884c154a9dd7a45aa8bc8eadb1a266b3649..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973399.sdf
+++ /dev/null
@@ -1,190 +0,0 @@
-49830990
-  -OEChem-10052115183D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-   -0.4322   -2.2645   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3282   -1.1039   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6798    1.5515    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2134    1.5830   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7442   -0.4791    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0330    0.2513   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5578    2.0626   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6368    1.1727    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9936   -0.6632   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3949   -0.3104    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3105   -0.3641    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2036   -1.7402   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5856    0.3044    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6835    2.0807   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6683    3.0912    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6204    1.4516   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6498    1.3073    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5289    2.2768    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9763   -2.4949   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7495   -1.4919   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6563   -0.0342    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 13  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 19  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830990
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.08
-10 0.59
-11 -0.09
-12 -0.11
-13 0.72
-18 0.4
-19 0.15
-2 -0.57
-20 0.37
-21 0.37
-3 -0.57
-4 -0.85
-5 -0.8
-6 0.08
-7 0.37
-8 0.06
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-5 1 6 9 11 12 rings
-6 4 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-23.5469
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.589
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411697651881404960
-108231 29 18272088339596658361
-10967382 1 18194401319022889837
-11132069 177 18341888606192521289
-12032990 46 18337961185039325867
-12524768 44 18048040675158747589
-12897270 3 18410572855622577117
-13380535 21 18196664990258069519
-13380535 76 18265893566626642443
-13897977 150 18338513015601830341
-14325111 11 18411138030569576216
-14614273 12 18189047612624718197
-15775835 57 18339649931772564240
-16945 1 18409732880241744406
-193761 8 17978228262210761527
-19973954 147 18267022747814477301
-20510252 161 18272089409154408376
-20871998 184 18200037385720822095
-21028194 46 18342458140636729834
-21501502 16 18265893549425674331
-2334 1 18410573942302141399
-23402539 116 18270388494720512335
-23402655 69 18125142863459077845
-23463225 33 18335137557880448818
-23552423 10 18191308182534930567
-23559900 14 18272655615832139406
-2748010 2 18338519616776517423
-43471831 8 18334572391524053602
-5084963 1 18202282489695933762
-528886 8 18411413982186630915
-53812653 166 18270959050986908416
-54173680 148 18192715763545648954
-6333449 129 18411697656139215189
-7364860 26 18053383189015233686
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-249.68
-4.71
-2.25
-0.61
-1.55
-0.19
-0
--0.65
--0.16
--0.49
-0.1
--0.06
-0
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-528.195
-
-> <PUBCHEM_SHAPE_VOLUME>
-141.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973483.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973483.sdf
deleted file mode 100644
index 0c159ce59b7635f4347152348d1be1cc2b1c3cea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973483.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-49830700
-  -OEChem-10052115183D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -6.8315    2.2330   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3714    0.4268   -1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3705    0.4276    1.0851 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6707   -0.5141    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1542   -1.6343    1.0848 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1560   -1.6343   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7176   -1.2339   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1637    0.1607   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2833   -2.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9445    1.0935   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1350    0.1685   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5650   -0.3238   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5741   -1.3094    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2291   -0.7473   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2391    0.4675    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9047    1.0398   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9011   -0.8880    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2400    1.4328   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9263   -2.1013   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9812   -2.9910   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6731    0.8774    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2233   -0.1111   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3487    1.2681   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4696    0.3847   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8312    2.5669    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0514    1.6421   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2096    2.7488    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3423   -0.8258    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1668    1.8351   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6958   -1.6329    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4783    2.4926   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0572   -2.5405   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3954    1.1467    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8071   -4.0622   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3976    1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1699    3.4272    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1266    1.7834    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6271    3.7513    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 20  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 36  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830700
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-7
-9
-10
-11
-18
-20
-24
-5
-22
-8
-4
-28
-17
-15
-21
-12
-23
-19
-25
-14
-26
-3
-16
-2
-6
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.34
-10 -0.55
-11 -0.62
-13 0.31
-14 0.12
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.16
-21 1.16
-22 0.69
-23 0.43
-24 0.17
-25 -0.15
-26 -0.15
-27 -0.15
-28 1.16
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-4 -0.34
-5 -0.34
-6 -0.34
-7 -0.57
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 donor
-1 11 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 11 23 24 25 26 27 rings
-6 12 13 15 16 17 18 rings
-6 9 12 13 14 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.3473
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187370952366833097
-10411042 1 17617941774687821931
-10595046 47 18121499313509457180
-10835480 77 18271522121685243408
-11315181 36 17489872665099374747
-11719270 70 17847062168957761110
-11796584 16 18342740750007559170
-12107183 9 18336822001399725034
-12236239 1 18260265282446640531
-12516196 113 8286200548014774623
-13073987 5 18264770046490404058
-14117953 113 18260265218792875941
-14257110 125 18409729565413085275
-14341114 176 18336267928827381396
-14347424 109 18411412922089617504
-14904525 67 15502367954930692334
-14933364 13 18408042935265215688
-15183329 4 18342462530256927672
-15196674 1 18338797931073899492
-1577012 14 18339922718246868884
-15849732 13 17821730537686925765
-17844677 252 18338242673507210096
-18335252 114 18412255138736867221
-18608769 82 18340209708853293699
-19611394 137 17969236693191045353
-20281389 69 18334575745951267397
-21033648 29 17987506186413560408
-21236236 1 18341049739736372079
-21279426 13 18412266151175023078
-21585482 111 18119529835373143965
-21859007 373 17896029958519249453
-23559900 14 18270956967943886552
-249057 3 18410856568762480716
-2838139 119 18413385437101411245
-3004659 81 18409168823262699752
-3103668 31 18043809788960616364
-335352 9 18410856568577949156
-350125 39 18335980882950689377
-3545911 37 18409449180804264317
-3633792 109 18271244907405130737
-4073 2 18042126630147205730
-4144715 1 17971481937924605506
-4214541 1 18410574028528495940
-5104073 3 18337107977380758498
-559249 180 18411980282125352870
-59755656 215 18410294670712388046
-59755656 520 18335696157338318439
-6299153 45 18338801113212208168
-9995097 60 18413390947417812358
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-506.79
-21.83
-2.76
-0.7
-4.04
-0.42
-0
--6.33
--0.01
-0.66
-0
--0.08
-0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.951
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973516.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973516.sdf
deleted file mode 100644
index ddaa0d8a79043d7c66d7c57cbe54851ee060bb31..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973516.sdf
+++ /dev/null
@@ -1,409 +0,0 @@
-49830841
-  -OEChem-10052115183D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-   -6.4786    0.3027   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9470   -1.0100    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2222   -3.1237    0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8800    0.5762   -0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5367   -1.2777   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5506   -3.3855    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6568    4.8661    0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1482    4.5631    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3070   -0.5534   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0595   -0.3474    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9491   -0.4383   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5338   -0.3897    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4194   -0.4847   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9369    0.3863   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6553   -1.5388    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3859    1.0983   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6358   -1.0499   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3873   -2.5544    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3483   -1.5768   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0998   -3.0815    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0803   -2.5927    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4986   -2.5685    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0763    1.7013   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5494    2.9160    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5057    3.9185   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3477    1.7817    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7747   -0.7787   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0141    2.7227   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2241    3.8580   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9323   -1.5106   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6934    3.3759    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7575   -2.8218    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2421   -0.9826   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4501    0.2073    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4599   -1.3686    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3485   -1.4613   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2145    0.0397   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2745   -0.9382    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1350    0.6271    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0175    0.5239   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0819   -1.1219   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3036    0.9634    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4061   -0.6044   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2944    0.4692   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8310    2.0289   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4459    1.3625   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8071   -0.2560   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1710   -2.9586    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4036   -1.1941   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9041   -3.8740    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2645   -4.0506    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3957    1.0010    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5720    0.7194   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5841    2.6482   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1743    4.6523   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4450    2.8935    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3829    5.7418   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6007   -3.4868    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 53  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 22  2  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 31  2  0  0  0  0
-  9 33  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 48  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 49  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 50  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830841
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-79
-39
-33
-89
-43
-61
-17
-18
-107
-72
-103
-32
-44
-91
-87
-5
-59
-93
-48
-76
-56
-78
-29
-54
-65
-28
-85
-9
-71
-98
-26
-83
-1
-100
-19
-82
-97
-36
-23
-47
-94
-68
-38
-55
-11
-67
-101
-15
-42
-86
-12
-96
-25
-27
-77
-50
-52
-21
-81
-66
-102
-92
-80
-62
-6
-104
-49
-60
-88
-58
-45
-41
-34
-74
-95
-4
-106
-73
-10
-46
-64
-20
-69
-108
-37
-14
-13
-53
-24
-40
-90
-63
-7
-22
-57
-16
-75
-51
-8
-31
-3
-99
-70
-105
-30
-35
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.81
-10 0.27
-11 0.27
-12 0.37
-13 0.37
-14 0.27
-15 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.84
-20 -0.15
-21 0.1
-22 0.72
-23 0.1
-25 -0.15
-26 -0.15
-27 0.41
-28 -0.15
-29 -0.15
-3 -0.6
-30 0.07
-31 0.14
-32 0.16
-33 0.48
-4 -0.6
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.4
-52 0.15
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.27
-58 0.15
-6 -0.62
-7 0.3
-8 -0.71
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 cation
-1 2 cation
-1 3 donor
-1 4 donor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-4 3 5 6 22 cation
-5 7 8 24 25 31 rings
-6 1 2 10 11 12 13 rings
-6 15 17 18 19 20 21 rings
-6 23 24 25 26 28 29 rings
-6 5 6 22 27 30 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.1224
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.066
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18118994467989043190
-10256941 240 16758560230262892433
-10439779 11 17981876751593584696
-10675989 125 18337956800300054192
-11059845 2 17331657555265219456
-11456790 92 18115023001006541683
-11720765 8 18341611555170289240
-12788726 201 18338233744407696474
-12925494 130 18264771137354192147
-13878862 14 18263063514444708567
-14394314 77 18270410373316080280
-14849402 71 18408609150042310097
-151778 21 18046915054187714140
-15320295 198 18187086140253261597
-15351339 4 18190172399818448777
-15419008 47 17967532320886528405
-15483637 11 17976257932926267844
-16087824 20 18335704910470799924
-17138139 8 17334169518226860876
-18335252 114 18338790135793089015
-21033648 29 17748820835049091143
-21133410 127 17610899376514742005
-21133410 62 17250889144975898397
-21315764 21 18337957921080452905
-21344244 78 17899955172091981530
-21860390 5 18272661172618143710
-21987440 362 17761771067922670116
-22122407 14 18340217306565687177
-23559900 14 18410851109390159955
-23576562 1 18270676588653406575
-24893992 56 18334293189202058483
-249057 3 18273212010890617927
-46939830 39 17822585979382603252
-4760202 170 18265316354205495133
-5265222 85 17108768973445726148
-552612 73 18118414062808567115
-58902169 19 18201990015957325455
-59520647 33 17769658595157946401
-60111433 81 17772452719790257136
-6086070 43 18341618165251090167
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-634.3
-17.27
-5.95
-1.38
-28.42
-6.35
--0.14
--3.04
-6.01
--6.84
--1.88
-0.98
-0.98
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1385.385
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973540.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973540.sdf
deleted file mode 100644
index 8fcb23111c504741ebec9e27b4b5afb526795e19..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973540.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-3536
-  -OEChem-10062121523D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-   -2.3340   -1.9543    0.1639 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1380    1.2334    0.0814 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1447    3.6607   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6614    2.3139    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7001    1.0322   -1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9419    2.1619   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5346   -3.3294    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7220    2.0166   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2494   -0.2315    0.9817 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9463   -1.8994   -0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9249    0.2177    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1707    0.8092   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9113    1.2044    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7839   -1.1430    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5854    2.4095   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8776   -1.9883    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3236    0.0197   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1623   -1.3913   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4798    1.1115    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4143    1.4654   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6657    1.8308   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2205   -3.4334    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7311    0.9256   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7200    2.1884    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3535    1.1087   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3424    2.3714    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5180   -1.3751    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4545   -1.8566    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7768   -2.9641    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2632   -2.9748   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1826   -3.5398   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6564    2.8748   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3130    0.4613   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0472   -2.0232   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0211    0.2714    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7193   -4.3903    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2503    0.3583   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2298    2.6111    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8289    0.6847   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8088    2.9350    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1737    3.6319    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2307   -0.1161    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1466   -1.3970    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9329   -3.3767    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6184   -3.3856   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6685   -4.4029   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 19  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 30  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 44  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 45  1  0  0  0  0
- 31 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3536
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-67
-75
-43
-82
-62
-53
-54
-11
-14
-8
-35
-66
-3
-45
-71
-73
-30
-68
-65
-31
-24
-74
-33
-47
-80
-7
-81
-41
-70
-29
-48
-25
-76
-6
-5
-37
-49
-13
-61
-15
-34
-12
-36
-78
-40
-79
-77
-22
-64
-16
-56
-20
-57
-58
-51
-32
-39
-42
-46
-38
-69
-59
-2
-10
-50
-19
-28
-63
-21
-44
-26
-60
-72
-23
-27
-4
-9
-18
-52
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.62
-12 -0.15
-13 -0.09
-14 0.04
-15 -0.09
-16 0.23
-17 -0.15
-18 -0.15
-19 0.48
-2 1.45
-20 -0.01
-21 0.18
-22 0.23
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.51
-28 -0.15
-29 -0.15
-3 -0.51
-30 0.16
-31 -0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.06
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.45
-42 0.42
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.65
-6 0.03
-7 -0.57
-8 -0.63
-9 -0.76
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 1 7 14 16 22 rings
-5 6 11 12 13 15 rings
-6 10 27 28 29 30 31 rings
-6 11 12 14 16 17 18 rings
-6 20 21 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-00000DD000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.622
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.285
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 16256135144586206368
-10462674 296 17480290614532567662
-10864689 126 17832988239264161526
-11135609 99 18340767058032113582
-11186622 123 18335417971779009802
-11443803 9 17969508290155353804
-11513181 2 18201720660724644734
-117089 54 17341832023714971630
-11796584 16 18265049146244938708
-12107183 9 17907299845087521841
-12128747 34 18411697673361204781
-13533116 47 18342737403578818953
-13583140 156 18131342050848397112
-14394314 77 18412267242587859585
-144659 178 18261398900615942932
-14910302 57 18261108552447685109
-15001296 14 18333729143440918651
-15183329 4 18409731776767348457
-15250474 111 18335701667200616591
-15320467 1 18266458896061134675
-15361156 5 17823433620990102900
-15799311 1 18339095829488890737
-16112460 7 18270413698094741539
-17857418 61 18409164428756918329
-1813 80 17022904523364125692
-19958102 18 18261101955783827541
-20721686 56 18335987549621609243
-21197605 99 18338516460471881786
-21859007 373 17606952898522504573
-23559900 14 18339917229674732265
-25222932 49 18201434826582059228
-25269216 80 15865221107407619227
-3004659 81 18260551091530630014
-338550 245 18261114101154878558
-354706 132 17458919153862884430
-4073 2 18339644537341639521
-463206 1 18334860570976017659
-4874694 18 18338502093373603885
-508706 21 17749116594812579227
-5104073 3 18131355167857958617
-5265222 85 17979078507328553468
-5309563 4 17760093204261545843
-5326457 24 18410293584059100041
-59755656 215 18409447028988654455
-6437827 68 18411699872738004739
-6823239 73 18271530776260531646
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-603.15
-16.15
-4.69
-0.99
-3.63
-2.26
--0.06
-3.14
-0.16
--0.35
-0.12
--1.3
-0.04
-0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1331.602
-
-> <PUBCHEM_SHAPE_VOLUME>
-326.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973711.sdf
deleted file mode 100644
index d204051235739382d20ece7dbf86a9440d543e1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973711.sdf
+++ /dev/null
@@ -1,210 +0,0 @@
-135497772
-  -OEChem-10052115183D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -4.6846   -1.4592    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4303    2.4387   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6433    1.6643    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8714   -2.8574   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1839   -0.5993    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5243    3.3976    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5063   -3.5996   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4195   -0.2236    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0348    0.1106    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3677    0.9033    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3923    1.4224   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9183   -1.4840   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6916    0.6752    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8755    2.3039   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0872   -0.7576    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4022   -1.7207    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7235    1.8432   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4261   -0.3511    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7451    0.9442   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1326   -2.6507   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8980   -1.7554    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1894   -0.7216    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9614    2.8705   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7787    1.2719   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5079    1.2214    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9057    4.1927   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 20  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135497772
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.18
-10 0.01
-11 0.08
-12 0.08
-13 0.19
-14 0.59
-15 -0.15
-16 0.62
-17 -0.15
-18 0.18
-19 -0.15
-2 -0.23
-20 0.49
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.45
-26 0.4
-3 -0.53
-4 -0.57
-5 -0.54
-6 -0.85
-7 -0.56
-8 -0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-6 2 8 9 10 11 14 rings
-6 5 8 10 12 13 16 rings
-6 9 11 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813882C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.8615
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.701
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266460901626278074
-10493431 412 18197213874473723720
-10608611 8 18336261232899526925
-10616163 171 18337955580291237661
-10967382 1 18338516442684785782
-1100329 8 18051694639908006720
-11578080 2 16661744597577514870
-12403259 226 18335419028498992559
-13140716 1 18266737970123954424
-138480 1 18266740177847913986
-14178342 30 18269554944816320625
-14790565 3 18265628751950262900
-15196674 1 18409449163291968825
-15219456 202 18408603626334643785
-16945 1 18267295611487319548
-193761 8 17906731754104972340
-19591789 44 18266182918515130934
-20028762 73 18130504257838829447
-20645477 70 18335131042926672775
-20739085 24 18193582002577565865
-21197605 99 17833284386672757579
-21267235 1 18410301276256044499
-221490 88 18336552629060800323
-23184049 29 17111847068277602051
-2334 1 18410572860033536942
-23463225 33 18336827485508472148
-23559900 14 18121491350487401850
-238 59 17974810031031594293
-2748010 2 18338229362944643460
-335352 9 17905606605849256805
-5104073 3 18409729521957154009
-6438718 38 17557425680284301879
-7364860 26 18411418393049666833
-81228 2 16682890791565557120
-8809292 202 18045788883708455547
-9709674 26 18335143102878640795
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-380.91
-6.31
-3.78
-0.67
-3.87
-0.77
-0.01
-0.73
-1.01
--1.59
--0.43
-0.19
-0.04
-0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-842.474
-
-> <PUBCHEM_SHAPE_VOLUME>
-203
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973720.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973720.sdf
deleted file mode 100644
index bf297272581b99a50b32be8e08e5f51b9eb56de2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973720.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-49830273
-  -OEChem-10052115183D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.3911    5.2573    0.1921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0633    1.7734    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3033   -2.7803   -0.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1062    1.0072    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3711    3.3588    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0999   -0.9010   -0.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6565   -3.0855   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6010    0.4305    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7220   -1.4391   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6938   -0.0471   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9702    0.4117    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3471   -1.4254   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6251   -0.9657    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7181    2.0586    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4122    1.3220   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3068    0.2150   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2055   -1.1242    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8964    2.6136   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9495    3.6014    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3388   -1.7932   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4825    0.3228   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2797   -1.8607    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5596   -3.2043    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7305   -3.7458    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9508   -0.2508    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3897   -0.7609   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7007   -0.0938   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2752    0.6705   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6320    1.1577    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8685    0.6968    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6872   -2.1684   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4442   -1.7061   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6240   -0.9203    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0410   -1.6821    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6958    2.5616    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2389   -2.7630   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4131   -3.0736   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9479    2.8602   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9445    1.1473   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9807   -1.1140   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3734   -1.4130    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8753   -3.8141    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9646   -4.7918    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 36  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830273
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-36
-40
-44
-10
-42
-33
-8
-50
-32
-29
-54
-61
-22
-26
-39
-12
-2
-57
-30
-45
-60
-35
-65
-55
-37
-31
-52
-64
-6
-62
-28
-3
-66
-21
-11
-58
-19
-53
-46
-25
-27
-34
-38
-49
-20
-47
-43
-7
-24
-4
-51
-18
-23
-63
-5
-13
-16
-56
-48
-17
-59
-9
-14
-41
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.72
-15 0.36
-16 -0.05
-18 -0.15
-19 0.49
-2 -0.87
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.99
-35 0.4
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 2 4 5 14 cation
-5 6 16 17 20 21 rings
-6 4 5 14 15 18 19 rings
-6 7 17 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.9559
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17761779468477072554
-1100329 8 18122623018777903056
-114674 6 18263923413572379883
-11578080 2 17915439636994696656
-11991303 11 17177144281255983620
-12107183 9 18271260313885774145
-12553582 1 18339358569881462287
-12788726 201 17830451674655118913
-13004483 165 18048877394686000889
-13140716 1 18049723211174571512
-13533116 47 18127411383701589727
-13692114 37 17262707189022133816
-138480 1 18410573998073536241
-13911987 19 17971219103786902980
-14767858 380 18262820544045005052
-14787075 74 18410019849262478636
-14844126 61 17687459070681780058
-14863182 85 18193274328511644844
-15537594 2 18339378382760842515
-19319366 153 18261398905222361158
-19427546 62 17472977776039793813
-20028762 73 18055349395284097886
-20291156 8 18339642239681361251
-20645477 70 18119517976455684181
-20715895 44 11929875945523472134
-20775438 99 17760597691436659037
-21133410 38 17404888311098790755
-2255824 54 18268148836642235533
-229767 44 15956375714681088891
-23379529 103 17839472085377812830
-235170 7 16660368073523728415
-23559900 14 18339069480518774449
-23598288 3 18049728412443400301
-23728640 28 17329986898131130840
-238 59 18190463946541045091
-314173 41 18411986840698253853
-4283 87 18340766026659765559
-46194498 28 17386008433522353895
-463206 1 18335147470512468195
-5265222 85 16177642534762080438
-7097593 13 18413113844659897121
-7970288 3 18341050731230934615
-9777508 108 16468113311546819857
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-8.83
-5.86
-1.05
-10.96
-4.58
-0.06
--7.91
-1.51
--5.32
--1.27
-0.39
--0.47
--1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1011.978
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973793.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973793.sdf
deleted file mode 100644
index 50ab87d3a93a5632cd9475332b90cd07df30056a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973793.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-49830770
-  -OEChem-10052115183D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    1.2709   -3.0486   -2.2385 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.3184    1.6912   -0.1048 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6449    2.1267    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7283    2.1994   -1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6079    1.5635   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2363    1.9247    1.2147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3609    1.7762   -1.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5232    0.0303    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1515    0.9487    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8576   -0.4591    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3378    0.1466   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2824    1.0474   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0717    1.5900    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9559    1.2922    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6428   -0.2618    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6030    0.3765    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6542   -1.3642    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5867   -0.1147   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9253   -1.6463    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3860   -1.0279   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3718   -0.0740   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4614   -0.7464   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3250   -0.7927    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5041   -2.1375   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3675   -2.1839    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4573   -2.8562   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3053    2.3099   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8980   -0.9656    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3034    0.1525    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3157   -1.8503    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0372    0.2982   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6681    1.9678    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5682   -2.3542    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3779   -1.2682   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7206   -0.1937   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0385   -0.2905    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1083   -2.7437    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5038   -3.9405   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5593    2.1507   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 21  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 12  2  3  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 18  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830770
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-60
-18
-54
-56
-12
-14
-59
-53
-40
-45
-58
-22
-16
-51
-57
-9
-28
-31
-42
-8
-55
-6
-35
-20
-41
-38
-13
-37
-27
-61
-3
-52
-48
-5
-39
-19
-10
-44
-4
-21
-30
-2
-46
-43
-49
-25
-11
-7
-33
-47
-34
-15
-23
-17
-26
-50
-36
-24
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.11
-11 0.09
-12 0.28
-13 -0.15
-14 0.2
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 1.45
-20 -0.15
-21 -0.01
-22 -0.15
-23 -0.15
-24 0.11
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.42
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.65
-5 -0.34
-6 -0.76
-7 -0.51
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 anion
-1 6 donor
-1 7 acceptor
-5 8 9 10 11 12 rings
-6 10 11 17 18 19 20 rings
-6 21 22 23 24 25 26 rings
-6 8 9 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.2303
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.932
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17023172856152353493
-11828532 37 17168714166918394835
-12035759 4 15863790582650248959
-12156800 1 13298635069933008686
-12553582 1 16774078470619273624
-12596602 18 15626218035447375859
-12788726 201 16558486234897511345
-13224815 77 17060339578691105374
-13544653 18 17703226196246758354
-13911987 19 18052274065884171624
-13947920 75 15502383301139366614
-14251757 17 18187642457869894155
-14341114 328 15123210131999903890
-14659021 117 16755227034935788190
-14787075 74 16271342198436917698
-14848160 33 18271246019459145854
-14863182 85 17632303354734412438
-15961568 22 17096372902796004748
-17138139 8 16986292048779278310
-1813 80 16774080686896349449
-20645477 70 18413108359859637410
-20775530 9 17557434175867049158
-21033650 10 16950565415578937636
-21285901 2 18186806923901788615
-21315764 371 16343979225880375666
-21421861 104 17487928672701786195
-21860390 5 17168994550704348324
-22393880 68 17677322818982474058
-22907989 373 15287368347270729331
-235170 7 18334576858331511799
-23557571 272 17894625976480653957
-23559900 14 18040715870228107564
-23598288 3 16556510275089791680
-392239 28 16341983544205352002
-4340502 62 17630886199962328328
-44802255 64 16525026074327091140
-46194498 28 18186525435961230404
-463206 1 18201997784782977807
-484985 159 16020545473116806538
-5281201 14 18186803582011381572
-7399639 24 18194113238535028632
-9709674 26 17968100853696137984
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-517.29
-10.33
-3
-2.04
-4.73
-1.58
--0.29
-3.33
--0.13
--3.72
--1.06
-1.38
--0.14
-1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1128.748
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973795.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973795.sdf
deleted file mode 100644
index 38cea8400ce2eec710d35932c5cf8b233524251b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973795.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-19078761
-  -OEChem-10052115183D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    2.9494   -2.4343    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1058   -0.3849   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2726    0.9838   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8227   -0.3374   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7616    1.0244   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4347    0.3810    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4826   -0.6709    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9943   -1.2184   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3678    2.0282    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0034    1.7185    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8536    0.0944    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5376   -0.0435    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5370   -0.0439   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9049   -0.3195    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9043   -0.3198   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5882   -0.4577   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1674    1.4859   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1676    1.4862    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1643   -1.7082    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6995    3.0607    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0611   -0.7282    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7171    2.5342    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0202    0.0613    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0192    0.0605   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4376   -0.4269    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4365   -0.4274   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6528   -0.6727   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 19  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 20  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-19078761
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-19 0.15
-2 -0.73
-20 0.15
-21 0.37
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.14
-4 0.09
-5 0.44
-7 -0.15
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 2 donor
-5 2 3 4 5 8 rings
-6 11 12 13 14 15 16 rings
-6 3 4 6 7 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-01231E6900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.6524
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18409448119942164924
-11615757 297 18343303695127423377
-11796584 16 16588295052094830762
-12032990 46 18334298643087285546
-12236239 1 17775569762566610513
-12553582 1 18341894065402065454
-12670546 56 17632573859895091969
-13140716 1 18123184873403946448
-13296908 3 18113617872026717771
-13581323 91 16415763033196140869
-13705890 14 17603307046580838204
-13760787 5 18412266155148308460
-13862211 1 18410852136710139722
-14144814 61 18272371974931122225
-14251717 144 18411979174049852478
-14252887 29 18201726128549528446
-14386348 63 17894633668909096723
-14576447 43 18129086991365232391
-15219456 202 17968375740477937541
-15375358 24 18040713696900718416
-15375462 189 18131914866362322312
-15653759 3 17240481437919473529
-16945 1 18410575123740089536
-1813 80 18129116558109898268
-200 152 18272645771186828613
-20279233 1 17821729446359069899
-20281475 54 18342735221656317807
-20645477 70 18408597046107467703
-20871998 22 18199476467560920046
-21267235 1 18340776970304858070
-21501925 9 18410849937243363512
-22094290 60 16153425047834955477
-2255824 54 18271527623337616380
-22646028 1 17989485234196893015
-22646028 28 18131630097504450135
-23402539 116 18272929401583072060
-23557571 272 16950276299870946428
-23559900 14 17095797742249981770
-26918003 58 18333168370930129161
-2748010 2 18194674878944872228
-33824 294 18408321103491603042
-474 4 17699836616784308064
-5104073 3 18411699842182650193
-573450 72 17060621088343929059
-602551 16 15123500471245411605
-77492 1 17703793647673857409
-83771 10 18413388713617956928
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-318.42
-8.4
-1.64
-0.98
-2.89
-0.06
-0
-2.02
-0
--1.96
-0
-1.21
-0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-712.877
-
-> <PUBCHEM_SHAPE_VOLUME>
-171.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973808.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973808.sdf
deleted file mode 100644
index a5f40a372c8dc5cf0c64d5121079c7a1e71d401c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973808.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-17163635
-  -OEChem-10052115183D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -6.8463    0.5368    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5617   -1.7770   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1438    0.4975    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3468    0.4268    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6540   -0.8701   -0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3882   -0.5541   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0030    0.6839    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512    0.5512    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9856   -0.6310   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2898    1.8740    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8942    1.7813    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4600   -1.4637   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4225   -0.3430   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9778   -0.6302   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3243   -1.3150    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8888    0.9012   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6922   -1.0430    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2569    1.1732   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1585    0.2011   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5650   -1.6160   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7910    2.8285    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3138    2.6938    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5853    1.3983    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4187   -2.5352   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1063    1.0917    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9788   -2.2885    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2299    1.6747   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3834   -1.8095    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6073    2.1439   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17163635
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.14
-13 0.09
-14 0.54
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-4 0.3
-5 -0.71
-7 -0.15
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 4 5 6 7 12 rings
-6 13 15 16 17 18 19 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0105E57300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.9872
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.613
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 15357695301612054485
-12107183 9 17688306789888530377
-12236239 1 17346597474121897655
-12403259 415 18260820497586468365
-13081056 2 18408319995252903461
-13167372 99 18131075888031379881
-13167823 11 18340483460539789591
-13533116 47 17060341782357715446
-13675066 3 18411417357862087978
-14251764 18 18410009952892664488
-14341114 176 18335144206484730105
-15099037 51 18412825785028680358
-15183329 4 18411421678578127832
-15196674 1 18410855507399201793
-15242439 84 18334012791744628595
-15531645 54 18410293601259963975
-15788980 27 18060416932385516925
-17834072 8 18411420596267416220
-17844677 252 18408892844974287549
-1813 80 16805318916163981852
-18186145 218 17895183428669766224
-19141452 34 18412261778629478895
-19433438 28 18260548948299881313
-200 152 17846778503283614529
-20645477 70 18343023264112959782
-21033648 29 18262220184415426941
-21065198 57 18337673125908989779
-21267235 1 18340775862319125822
-21279426 13 18193838132846293687
-221357 26 18411978044563403749
-2215653 11 18413107247104593703
-22224240 67 16702012077269613694
-23402539 116 17988918985946036909
-23536379 177 18342458127846741169
-23559900 14 18410007779729215057
-239999 70 18410577280251502598
-26918003 58 18343865528146761291
-29717793 49 17561089094251086380
-3004659 81 18260269612744612478
-335352 9 18412263930719220262
-351380 180 18411981373289184461
-3545911 37 18333449833538876277
-4073 2 17968663829625338722
-4214541 1 18409449189446939929
-5104073 3 18410574036701615635
-542803 24 14129057010947201405
-59755656 215 18260547784342917855
-59755656 520 17530962497552453523
-633830 44 17822849895984133763
-77779 3 18408886273615867161
-9709674 26 18191026904968525195
-9996256 80 18412825811547615847
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.07
-14.82
-1.67
-0.65
-6.56
-0.13
-0
-0.13
-0.09
--0.76
--0.05
-0.16
-0.02
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-815.386
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973860.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973860.sdf
deleted file mode 100644
index 5a079084133bcea1058052df64fc9235e7d3d2fc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973860.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830963
-  -OEChem-10052115183D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -5.8212   -1.0296   -0.5267 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1666   -1.5369   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9183   -0.1788    0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6698    1.8478    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2836    0.3541    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2399    1.7635    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1475    0.2993    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9213   -0.3672    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5285   -0.2848    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6729    0.4978    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9996    2.4238    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1864    1.6916    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3714   -0.4519   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4577    2.4462    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0211   -1.6012    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6031   -1.7362    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4944    0.0476   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4809   -2.0162    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8945   -2.1691    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8819   -1.4553    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5504   -1.3696    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0476    3.5104    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1200    2.2481   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4951    3.5322    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7481    0.4032    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5883   -2.0179   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5049   -2.0277    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8751   -2.3239    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5656   -3.1071    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9662   -1.6021    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6281    0.9785   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3386   -3.0992    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0919   -1.8249   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 21  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830963
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-29
-15
-31
-5
-27
-13
-17
-8
-21
-12
-4
-16
-19
-26
-6
-10
-30
-28
-23
-24
-14
-7
-18
-2
-25
-9
-11
-20
-22
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.08
-10 0.41
-11 -0.15
-12 -0.15
-13 -0.05
-14 0.16
-15 0.37
-16 -0.15
-17 -0.11
-18 0.28
-19 -0.11
-2 -0.68
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-28 0.15
-3 -0.87
-31 0.15
-32 0.15
-33 0.4
-4 -0.62
-7 0.05
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 2 donor
-1 3 donor
-3 3 4 10 cation
-5 1 13 16 17 19 rings
-6 4 5 6 9 10 14 rings
-6 5 6 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3300000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.5887
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.55
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411418405791910064
-10622 236 17485624264282949911
-11796584 16 17677038153246009059
-12032990 46 18409729586207608713
-12107183 9 18270411482034327401
-12403259 118 12823291330001604435
-12403259 226 18410287021254736533
-12555020 224 18337099151603299063
-12596602 18 14836112265140289742
-12760667 363 18341894078450478011
-12916754 54 18411420613484591961
-13134695 92 18057879328827957281
-13140716 1 18343023255043399689
-13288520 33 18411419475254597631
-13533116 47 18201154463669581537
-13583140 156 14907614528564760115
-13740256 8 18410577275502731186
-13862211 1 18412541002869441342
-13955234 65 18126284391950258816
-14123256 34 18412834581322539414
-14508225 48 18333725806352018093
-14790565 3 17183909605854900093
-14866123 147 18267869368111526273
-15042514 8 18340207362930854745
-15188451 53 16056301939201519879
-15196674 1 18410572898715025601
-15352361 1 18410292497422019274
-17492 89 18122625222123084315
-18186145 218 17604133935465559597
-18222031 100 18341606019125411402
-193927 3 18271534130086300510
-19784866 240 18413394228303107107
-200 152 18201716288927055377
-20028762 73 18131064969718728663
-20281475 54 18410017654049010401
-20374829 77 18335417945877083675
-20403669 9 18341335521747746198
-20645477 70 18335133249764389923
-21033650 10 16588296147369798965
-21267235 1 18409453592004819651
-21279426 13 18334565837999558637
-21682296 61 18130231462631950782
-221490 88 18262802985453930681
-2297311 6 18272095942369137214
-23402539 116 18340763758848000285
-23403322 49 18408321081895310659
-23522609 53 18122941739089343884
-23559900 14 18335413608086773833
-25147074 1 18339943544359164456
-2838139 119 8069740763644612362
-2871803 45 18187357744661896179
-3004659 81 18113614594856102474
-312423 11 18411149042707818432
-335352 9 18410291368568320261
-3421961 26 18340766039491744640
-465052 167 18271812353667448702
-5104073 3 18272932717250651505
-559249 180 18340202991149408821
-59682541 35 18272356595951117370
-59755656 215 18336543798877240687
-76465 3 18411135827135224400
-77188 2 18412825806599274400
-7970288 3 18337948996334207250
-8863177 126 17970360415059754811
-9709674 26 18116996796219490459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-379.03
-12.61
-2.7
-0.71
-4.25
-0.66
--0.04
--11.82
--1.76
-1.1
-0.18
--0.09
--0.12
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-817.565
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973868.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973868.sdf
deleted file mode 100644
index 24804a8b330b18f3155818847bc6602d69ac5883..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973868.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-49831029
-  -OEChem-10052115183D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -4.8085    1.8508    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1955   -1.3937   -0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9581    0.6559    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8408   -0.3587   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4932    0.3020    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1280    0.6338    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8964   -1.0415   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2448   -0.0131   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4509   -1.6839   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9063   -2.0137   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4894    1.2810    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8288    0.9210    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1750   -0.9179    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6698    1.2257   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1259   -0.4184   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5076   -0.5385    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0251    1.5092   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1420    1.6775    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1644   -2.4942   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1865   -3.0583   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2150    2.3275    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9089   -1.8881    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0030    1.9656   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1542   -0.7643   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2720   -1.2049    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4091    2.4586   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4002    2.7283    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2  7  2  0  0  0  0
-  2 15  1  0  0  0  0
-  3 16  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831029
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.53
-10 -0.15
-11 -0.15
-12 0.08
-13 -0.15
-14 -0.15
-15 0.16
-16 0.16
-17 0.16
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.45
-3 -0.62
-6 -0.15
-7 0.31
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-6 2 5 7 11 12 15 rings
-6 3 8 13 14 16 17 rings
-6 4 5 6 7 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.8442
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.477
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18334290959855283133
-10062212 137 18411972572664155887
-10411042 1 17619346953951582591
-10616163 171 18339361984491830150
-11132069 177 18413670192815651977
-12107183 9 17831010226466901848
-12236239 1 18259701207275097698
-12251169 10 18334011683743306006
-12390115 104 18129681724424862017
-12403814 3 17967810544451819029
-13167823 11 18335136509803141506
-13214271 11 18410012143943287511
-13380535 76 18412546491985267215
-13583140 156 17095238116706716553
-13675066 3 17530969059602591549
-14897335 6 18412826867312946695
-15196674 1 18410575088963327470
-15442244 35 18336542708282224642
-15536298 74 18271528589652588574
-18186145 218 18113050532833179766
-19050596 39 18333730221582958040
-19784866 9 18337952290119565931
-200 152 18202557393668022175
-20279233 1 16343705443516366990
-20510252 161 18273501173394005993
-20645477 70 16630260125503782598
-21267235 1 18408893957486712354
-21524375 3 18411981347234790919
-23366157 5 18117283553558088734
-23402539 116 18273206499945955820
-23402655 69 18410575115355682100
-23463225 33 18335699425401956150
-23559900 14 18201443519817762838
-335352 9 18338516327195689222
-3545911 37 18411984654665310588
-4214541 1 18410011043883039872
-4340502 62 17313676949673180529
-474 4 17387415855709023980
-5104073 3 18335136518529967088
-573450 72 18409438202704449162
-633830 44 18408885122628331974
-6430166 295 18411135827140518604
-69090 78 18410570699654632438
-7364860 26 18126849291808289030
-77779 3 18408886256583652066
-9709674 26 18411987983223455726
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.02
-9.66
-1.86
-0.67
-1.94
-0.17
-0
--3.48
--0.67
--0.71
-0.11
-0.18
-0
--0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-751.733
-
-> <PUBCHEM_SHAPE_VOLUME>
-175
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973893.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973893.sdf
deleted file mode 100644
index f51bcd21758648b999791e10137efb902197e040..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973893.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-49830833
-  -OEChem-10052115183D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -5.5687   -0.0520    0.1551 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9606   -0.2144   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1049   -0.4744    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6085    2.3025    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5858   -0.7187   -1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9812   -1.5936    0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4308   -0.3415    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3399    1.6930   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1824    1.6745   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9463   -1.3882   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1703   -0.4711    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4676   -1.2165   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6327   -1.7391    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9379    2.5218    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1916   -0.8869   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8020   -0.2831   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4373   -2.6507    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3263    0.3386    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7969   -2.8538    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3993   -2.0313    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8980   -0.2368   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7612   -1.8666    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2600   -0.0720   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6247    3.9991    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4377    2.5768   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0327    3.9846   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4446    1.9628   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1043    1.7930    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6799    2.2130    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0177    2.3689    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4485    0.7168   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7969   -0.3814   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7972   -3.5288    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1819   -3.8349    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1146   -2.7871    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2092    0.3998   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4747   -2.5132    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5843    0.6906   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6511   -2.3090    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5566    4.1923    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9074    4.3487   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1778    4.5906    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4307    2.0892   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2733    4.3421    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6296    4.0037   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9021    4.6457   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830833
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-69
-59
-71
-41
-18
-52
-17
-50
-58
-48
-29
-63
-67
-36
-64
-45
-49
-22
-53
-62
-39
-40
-34
-23
-56
-47
-20
-60
-68
-3
-32
-42
-72
-65
-6
-61
-66
-37
-54
-70
-8
-25
-9
-57
-13
-2
-51
-10
-24
-33
-30
-19
-31
-43
-55
-7
-35
-38
-15
-14
-26
-46
-16
-12
-11
-5
-28
-4
-21
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 1.33
-13 -0.15
-15 0.2
-16 -0.15
-17 -0.15
-18 0.35
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-25 0.57
-26 0.06
-3 -0.65
-31 0.15
-32 0.42
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.57
-43 0.37
-5 -0.76
-6 0.3
-7 -0.71
-8 -0.49
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 24 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 donor
-5 6 7 11 13 18 rings
-6 10 11 13 16 17 19 rings
-6 12 15 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.7834
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.855
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603579772672224204
-100830 2 18129398020107703673
-10411042 1 18048308943908712610
-105312 117 15985095281221770997
-10595046 47 18413101780186634967
-10638233 991 18413386557549727317
-10693767 8 9871469785866144365
-11101153 10 18411978088277928981
-1200032 147 17968661635762310832
-12107183 9 17835798591612738483
-12403259 415 17894900824639208614
-12596602 18 18260830397744308387
-12788726 201 17632304444875449105
-12975358 362 17341558262584271633
-13167372 99 18341047432768864682
-13785724 45 17476921251349166627
-13955234 65 18114451276609690034
-14202776 33 17917702540099922149
-14251764 75 18265053707653110108
-14429114 114 18341608277988812433
-146900 427 18259980487850808130
-14790565 3 18411702105567032837
-15183329 4 15984831453516605731
-15840311 113 18337678495372821869
-16760501 71 18334858346040526772
-17857418 61 8358253757028262807
-19958102 18 10807922740132333881
-20058555 10 18411136927085475049
-21033648 29 16950547871112138495
-21585482 111 18334857173515182908
-22122407 14 18412271618642205945
-23559900 14 18334565812288550074
-2838139 119 18059847381014808913
-3004659 81 12463304626414459710
-393628 194 17839179607412782113
-465052 167 8214145174675489946
-5104073 3 17968090949792048610
-5718773 13 9655314622124940004
-57724786 102 18411416185552437070
-633830 44 18412821413343194038
-636775 72 18199181979066281848
-7495541 125 12468651516383717239
-7970288 3 9366530083422894964
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-501.39
-17.96
-4.15
-1.01
-6.84
-4.6
-0.11
-15.85
--2.94
--2.48
--0.69
-1
-0.03
--2.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1065.302
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973937.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973937.sdf
deleted file mode 100644
index 55b7be40e7c99f81fd1c3b5ed83143fbf01e603a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973937.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-49830370
-  -OEChem-10052115183D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -9.4229   -0.2294    1.3632 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7899    0.1563   -1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2695   -1.6383   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3303   -2.5798   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9774   -2.4095    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9206    0.3032    0.9302 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2029    0.1238    0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4212   -0.4799   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6274    0.6774    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7892   -0.3565   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4271    0.8756   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2047    0.5815    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2474    1.9234   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2072   -1.8713    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6236    2.0186   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3345    0.4759   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6999    0.5940    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8942    1.0085   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5453    0.3959    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0404    0.3833   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3249    0.5013    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9594    0.1903   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4855    0.0072    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6207   -0.0442    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6144   -0.0559   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8846   -0.1588    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8784   -0.1704   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0136   -0.2221   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6607    2.8390   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0702    3.0037   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2261   -1.9420   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7131    0.4641   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3645    0.6749    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3501    1.5991    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4003    0.0390   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0809    1.5086   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6466    0.3044   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0547    0.5120    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1225   -1.8779    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8522   -3.4150    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2123    0.3191    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1903    0.1639    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5167    0.0053    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7867   -0.0224   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9802   -0.2197   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9912   -0.3116   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830370
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-26
-13
-7
-27
-30
-20
-4
-17
-12
-15
-8
-14
-21
-23
-28
-11
-18
-1
-19
-5
-29
-3
-6
-25
-10
-9
-24
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.11
-10 -0.15
-11 -0.14
-13 -0.15
-14 0.37
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.14
-19 0.12
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.69
-23 0.12
-24 -0.15
-25 -0.15
-26 0.11
-27 -0.15
-28 -0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.71
-40 0.4
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.88
-6 -0.55
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 14 cation
-5 3 4 8 10 14 rings
-6 12 16 17 19 20 21 rings
-6 23 24 25 26 27 28 rings
-6 8 9 10 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-309
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.4556
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.961
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18060701697818846613
-10319688 140 17968930864738053450
-11181472 205 18059586728688824769
-11719270 70 15698002933468862181
-12082328 90 18408324376947661945
-12166972 35 18131630106248015553
-12236239 1 17917998248424242640
-12741549 16 17894903041602670748
-13533116 47 18271805701179591522
-14068700 675 16774080691755910537
-14118638 360 18409166576230445656
-14170010 4 18259705618623605972
-14251764 18 17846779611675210239
-14251764 46 18410577300945610848
-14294032 229 16486153707851736209
-14512766 119 16661753368618490189
-150020 25 17749390347680852971
-15119646 104 17917996044694823127
-15183329 4 18341608218343761175
-15198563 99 17895470311433213101
-15328684 2 17346045442007791507
-15352257 5 18410292536773492411
-15419008 47 17531239578646122429
-15419008 91 17313652850438200853
-15510794 2 17894631461881566595
-15840311 113 17203324555815890384
-15849732 13 17749108911416695319
-20157964 124 18407760352735419484
-21150785 3 18113899373031753521
-21267235 1 15913331320838629745
-21344244 78 18059000698002778296
-21792934 111 11455893537829694035
-220451 1 18131909378090424223
-221357 26 18187361017443436660
-22224240 67 13262675958874628353
-22956985 138 16484183297030857414
-23081809 10 18060703883878339145
-23516275 137 17987540155289734063
-23522609 53 17702689742406120505
-23559900 14 18337388356703237849
-249057 3 18337391642669639164
-255183 451 17771637754805731702
-3004659 81 16702301290922752073
-34797466 226 17967253117367501724
-3633792 109 18335701611392623473
-4073 2 18188493600150359634
-4098825 35 18337670815686576541
-45377200 153 18189336935362157003
-5219985 9 17632295675106254953
-59755656 215 17095520673814784339
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.39
-27.81
-1.61
-1.36
-40.01
-0.86
-0.01
-1.41
--2.87
--4.65
-0
-2.52
--0.12
--0.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1208.784
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1973961.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1973961.sdf
deleted file mode 100644
index 15aae2915658c6ff21d5a05950fe8dc33011ecbb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1973961.sdf
+++ /dev/null
@@ -1,542 +0,0 @@
-49830780
-  -OEChem-10052120433D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-    8.9314   -2.2301   -0.5557 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5985   -3.4362    2.5854 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6571    0.4193   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7112    3.7075    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0421   -0.8444    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3369   -2.4841   -0.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3014    1.9657    0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4905    4.0175    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1664    3.8466    0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8771   -2.2326   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3373   -0.2277   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0734   -3.0815    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4858   -1.1410    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9232   -0.0098    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4676   -3.3314    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8304   -0.2054   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9005    1.0175    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7150    0.6263   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6923    1.6537    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7850    1.8490    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1718    1.9337   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5378    2.5331    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9762    2.5777    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1526    2.9069   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8844    0.4067   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5361    0.6560   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2933   -0.9443   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8492    1.4026   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5022    2.6793   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3458   -1.6132   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7684   -0.6539   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9803   -2.2291    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6805   -1.6138   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6497   -2.2301   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9494   -2.8451    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2842   -2.8457    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9713   -2.6742    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7852   -2.2698   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4611    0.7378    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3939   -0.0380   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9582   -4.0838   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0638   -3.1923    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5214   -1.1891    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4275   -0.6915   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4073   -2.9035   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5472   -3.4591    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3746   -4.3224   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8931   -0.9999   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7353    1.1761    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7848    2.6375    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7845   -0.1177   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2771    0.9871   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6556   -0.8513   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4287   -1.6186   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8932    1.2110   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2493    3.4551   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8837    4.9231    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8487   -1.6229   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5778   -0.4842   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8365   -0.6754   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9437   -2.2356    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9799   -1.1383   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0387   -3.3251    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 49  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 26  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 62  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830780
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-138
-135
-212
-175
-50
-115
-180
-218
-201
-72
-113
-98
-71
-196
-208
-101
-119
-163
-87
-65
-189
-181
-123
-162
-207
-184
-112
-99
-174
-203
-116
-157
-161
-169
-85
-43
-166
-17
-144
-186
-214
-103
-185
-79
-78
-187
-114
-109
-126
-200
-202
-62
-134
-172
-178
-191
-108
-86
-148
-61
-80
-118
-179
-67
-104
-182
-141
-102
-63
-193
-73
-140
-183
-91
-125
-44
-19
-195
-159
-197
-76
-165
-194
-81
-83
-211
-192
-188
-132
-213
-107
-9
-105
-33
-111
-49
-173
-164
-29
-52
-39
-150
-205
-168
-122
-133
-37
-170
-136
-2
-152
-96
-155
-198
-57
-84
-82
-95
-209
-128
-53
-206
-156
-171
-6
-97
-216
-93
-190
-88
-94
-204
-142
-127
-210
-21
-199
-129
-106
-215
-177
-124
-167
-147
-28
-110
-131
-41
-34
-158
-64
-25
-139
-36
-143
-26
-154
-54
-74
-24
-130
-146
-77
-90
-151
-69
-42
-45
-153
-35
-117
-137
-22
-66
-120
-89
-68
-100
-38
-219
-27
-7
-75
-145
-217
-40
-46
-47
-55
-92
-121
-14
-160
-149
-59
-56
-32
-60
-23
-10
-8
-58
-48
-20
-13
-176
-51
-15
-3
-30
-31
-4
-16
-12
-18
-70
-11
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.19
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 -0.15
-17 -0.15
-18 0.08
-19 0.09
-2 -0.19
-20 -0.15
-22 0.54
-23 0.35
-24 -0.15
-25 -0.14
-26 -0.15
-27 0.29
-28 -0.15
-29 -0.15
-3 -0.36
-30 -0.14
-31 0.28
-32 -0.15
-33 -0.15
-34 0.19
-35 0.19
-36 -0.15
-4 -0.57
-48 0.15
-49 0.15
-5 -0.84
-50 0.15
-51 0.15
-52 0.37
-55 0.15
-56 0.15
-57 0.27
-6 -0.81
-61 0.15
-62 0.15
-63 0.15
-7 -0.49
-8 0.3
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 8 donor
-5 8 9 21 23 24 rings
-6 14 16 17 18 19 20 rings
-6 21 24 25 26 28 29 rings
-6 30 32 33 34 35 36 rings
-6 5 6 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-42
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7C00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.1142
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.916
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 17900551374489498731
-117089 54 18340776965693788850
-11963148 33 18124873722720826439
-12061779 8 12750081486828431074
-12559416 138 18268700620303816734
-13560911 23 18342184323581433633
-13560911 43 18341617009909837460
-13782708 43 18113333111526717431
-13947947 140 18334863766405591111
-14068700 675 18412547582790779809
-15230672 131 18336261259571228795
-15347591 1 18411420600563604701
-16728300 4 18343018883330343967
-18393751 57 11959732659968865597
-19301676 85 18337112397224826979
-19301679 30 18343585126833285881
-19303781 99 18342444950639235727
-19304671 126 14490485213386877526
-19841028 212 18410856594490353059
-20028762 73 18342462483186874078
-20165401 70 18341893056380591991
-208703 8 18340767057483337726
-20982279 24 18114762524705794331
-21033648 29 12751240328353639909
-21585483 132 18334290950980811234
-21792938 131 18408878534660131843
-21792938 703 18334018332331855114
-21987483 16 18126005108171642731
-23569943 247 18335704902007752259
-24983565 74 18198333155905210767
-3383291 50 18202002114421586871
-3711267 37 10737273620410264607
-406291 66 18411700984886984867
-4258327 124 8214145158112857373
-42767 23 18114460067763750542
-439807 62 18335141985764845429
-4461854 278 17632576059346233630
-45266715 3 18113897221401130936
-474113 269 18341886395170574479
-4756088 132 17479166914129437703
-4760202 70 18260562113313472190
-50009960 94 18411125940157841598
-504579 68 12324239455909966806
-5104073 3 17989491818081786081
-54039377 194 18412268303275541558
-5718773 13 18411984650017084317
-5874358 3 17345454042786736775
-6201460 15 17610608727398313986
-6697151 62 18199163170956067205
-96874 4 18261954042598349386
-9962374 69 18272647986746570526
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-689.67
-27.56
-5.2
-1.35
-21.62
-1.19
--0.07
--37.86
--1.82
--3.63
--1.94
--1.32
--0.69
--2.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1512.41
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974157.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974157.sdf
deleted file mode 100644
index b1ba217944fb43a0ed764a72e8b0e9976954a341..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974157.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-2390
-  -OEChem-10052120433D
-
- 36 37  0     0  0  0  0  0  0999 V2000
-   -5.8566   -1.3599    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4880    1.1535   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2970   -0.4686    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0101   -1.3387   -0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7418   -1.1737   -2.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3624   -1.6312    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2893   -0.4701    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6132    0.2917    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9594   -0.3738   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4606    0.4873    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2331   -0.0106    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0708   -0.7715    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2790   -0.5408    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5888   -0.6863    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9146    1.5494    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8971   -0.3998    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8182    0.7017   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3194    1.5629    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2142    0.8613   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2229    1.8358   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9983    1.6702   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5363   -0.8889   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6968   -2.5137   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3663   -1.9069    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7756   -1.5545   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8247   -1.1216   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9416    0.4133    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0304    0.2450    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3481   -1.6711    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1513    2.3173   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3464    0.7856   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4605    2.3164    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4561    2.8224   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6671    2.5076   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6995   -0.9899    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5190    2.0705   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 22  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 18  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  2  3  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2390
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-5
-22
-29
-43
-12
-32
-27
-21
-30
-7
-25
-34
-11
-28
-33
-42
-6
-35
-36
-4
-8
-39
-40
-14
-26
-18
-37
-41
-3
-1
-13
-16
-20
-19
-38
-31
-15
-10
-23
-9
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.53
-10 -0.15
-11 -0.18
-12 0.62
-13 0.08
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.53
-20 -0.15
-21 -0.15
-22 0.49
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.45
-36 0.45
-4 -0.73
-5 -0.56
-6 0.44
-7 -0.14
-8 0.03
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 donor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 7 9 10 17 18 21 rings
-6 8 14 15 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-0000095600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.6537
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.526
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 17703519796549356552
-11128504 68 16271926021651828808
-11796584 16 9367344825480226796
-11991303 11 17704067438806806087
-12236239 1 17385443185888224139
-12516196 113 14273459192937856309
-12596602 18 17603585227191110817
-12633257 1 16226050046076701308
-12730499 353 18343027696635435554
-13533116 47 13334726921936628216
-13685833 64 11312055448464465148
-14251751 18 9439393627609440348
-14347332 77 14045751378412868154
-14528608 73 18411982459936989904
-15048467 5 17821730524432758277
-15183329 4 15482673481047339812
-15348495 7 11242266167946481116
-15575132 122 18059293167405208437
-15961568 22 18113904849237019036
-17834072 33 18408603656061915275
-17980427 23 17749116582444460095
-1813 80 14045739318339880226
-19784866 240 9655582932978824480
-1979834 28 12757144667751897856
-20511986 3 17095793370094717195
-20567600 234 16877950459402980428
-21150785 3 17774999115599401733
-21267235 1 13470398994777377637
-21641784 216 17489036976228416080
-22079108 93 18186800309568055586
-221357 26 17561084692194763304
-23227448 37 18270397316820286180
-23559900 14 17979066090113851339
-23569914 2 17612258166417337708
-23569943 247 13901086417279946004
-26918003 58 11025797604462140426
-2767999 5 17167581600583764460
-300161 21 17313097519793165379
-3004659 81 16773803572176353798
-3472631 163 18200594813010893668
-34797466 226 18342749519565373710
-351380 3 13758075177707232764
-4072396 5 14057000516305116770
-4325135 7 18334577966401613911
-465052 167 9727636111969999808
-5104073 3 17967817085285967929
-5374978 207 14057001620549431510
-53794403 172 18122344838031409944
-6913067 236 15864063282444544130
-960060 61 14261351384363322888
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-425.18
-16.64
-1.69
-1.38
-0.12
-0.38
--0.35
-6.64
--1.95
-0.1
--0.12
-0.92
--0.26
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-910.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-232
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974254.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974254.sdf
deleted file mode 100644
index a2eb9f7dd28e7c9d68a97fd5116e9f1bea26d2aa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974254.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-49830362
-  -OEChem-10052115183D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-    4.9277   -0.0193    1.9343 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1976    0.9591   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7366    0.6894    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5921   -0.1610   -2.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2775    1.3683    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2767   -0.5771   -2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3641    0.2189    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8062   -1.4591    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0936   -1.2115    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6768   -0.2878   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9503   -0.0463    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7075   -0.4457    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0569    0.1402   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2941   -0.7054    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5338   -0.3389   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2514   -0.3240    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3677    0.3893   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8022    0.0692   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3942    0.3574    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8271   -2.0191    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1016    1.5188   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4393   -1.2076    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1945   -0.3749    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9725    0.1063    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5396   -2.2703    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3769    2.3032    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8707   -0.5300    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3910   -0.6594   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5000   -1.4997   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5612    0.7250   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9493    0.4285   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7792   -0.9560   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8403    1.2689   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4219    2.2271    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8741    2.3231    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7518   -0.3979    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5980    0.1976   -2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7432    1.3871    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5153   -2.8589    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8932    2.3965   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0007   -1.3420    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6032    0.9818    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8894   -3.2991    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2283   -0.6036   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4344   -0.7202   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0694   -2.4412    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1303    3.1727   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5433    2.6122    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2625    1.8028   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0519   -2.2275    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3813   -2.5801   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7541    1.4406   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6395   -1.6155   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9277    2.3508   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1890    3.0213   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8119    2.3568    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0847    3.2895    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1259    1.5264    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.5326    2.1987   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 31  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 15  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 44  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 35 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830362
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-13
-15
-7
-18
-16
-8
-19
-14
-9
-17
-2
-3
-10
-11
-12
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-11 0.04
-12 -0.05
-13 0.05
-14 0.05
-15 0.41
-16 -0.11
-17 -0.05
-18 0.16
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.3
-22 0.12
-23 0.14
-24 -0.15
-25 -0.15
-26 0.26
-27 0.69
-28 0.12
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.08
-32 -0.15
-33 -0.15
-34 0.28
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-46 0.37
-5 0.31
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.9
-7 -0.71
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 4 6 15 cation
-5 1 10 11 12 16 rings
-5 5 7 17 21 23 rings
-6 14 19 20 22 24 25 rings
-6 28 29 30 31 32 33 rings
-6 4 10 11 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.9534
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 15195287529741325483
-10162869 55 16226043444374876987
-10533779 47 15068618253929772456
-10677351 14 16916777535516790063
-11135609 127 18200592635710692928
-11409948 35 18338517432005285862
-11443803 9 18260828211010187090
-11456790 92 15140959564854107468
-11463208 3 8646503925192050648
-11607047 141 18187918436570790186
-12013929 94 10015863193248675597
-12089408 11 18187361043202444179
-12236239 1 17676488402323323306
-12498461 61 11530486645074801865
-12522641 33 17632860819239357758
-12539745 222 10809333439568734791
-12664476 115 18059851762135139569
-13553643 46 17676202493864749916
-14117953 113 15984825969550348176
-14118638 360 16415206637025476203
-14251764 46 18334574659688291682
-14294032 229 18260537923361744439
-14344974 52 18200871881150321395
-150020 25 17418094321883602791
-15061470 23 18413385454233931112
-15065858 18 18060701697323403551
-15419008 145 15791720889293868764
-15510794 2 17489586780004030599
-155225 1 18408885127445350073
-15840311 113 17967250919515150308
-16728433 281 17344922815245986057
-1754911 235 17632572748194686385
-1818759 1 11312058759620610365
-20721686 124 18060421305443973294
-21057603 43 18114452372601590202
-21362267 20 8718822090010463865
-21362267 313 18336823092231877570
-21591340 7 17749105629613606242
-249057 3 16056595495272315394
-3092352 35 17530964696786757755
-3178227 256 14707205544492265658
-3711267 37 18336276678261799977
-3991529 128 18335988593783692649
-42767 2 15051735258177329337
-44280117 145 18272086154819684695
-5028188 123 18060414743001878455
-54039377 194 11024108754987148043
-57359948 33 18342746208968495844
-5937810 71 17917438571542382793
-59520757 100 17489017297447973110
-9663363 56 16773794815207328202
-9962374 69 10663810875965097555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.51
-41.4
-1.86
-1.48
-59.14
-0.38
-0.56
-29.89
--1.56
-2.58
--0.29
--3.26
--0.12
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1497.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-372.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974288.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974288.sdf
deleted file mode 100644
index 099d98f13536faee82d65c150db4b6799ecc0d11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974288.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-49830479
-  -OEChem-10052115183D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-    3.5903   -2.4149    1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5432    0.0248   -2.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9332   -1.0208   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1017    0.4133    0.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3544   -1.2125   -0.4414 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1246   -0.0041    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8141   -2.5091    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1085   -0.4068   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2983   -0.2660   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6660    0.7185    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2938    0.3867   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9974    0.0039   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0506    0.7672   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8954   -1.1641    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4001    0.9021   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2450   -1.0290    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3765    1.8320    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0044    1.5000   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3970    0.1441    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5456    2.2227    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9928    1.4005    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1521   -0.9779    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3360    1.4807    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4882   -0.7913    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5266   -1.3154   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2485   -3.3662   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8820   -2.6846    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5535   -1.2711    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7670    0.4333    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6628   -0.1689   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6042    1.4761   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3528   -1.9965    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9531    1.7043   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6616   -1.7375    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0213    2.3931    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9152    1.8039   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0993    3.0890    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8914   -3.2518    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4564    2.3183   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7588   -1.9885    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8463    2.4380    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1226   -1.6347    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 23  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830479
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-14
-15
-11
-17
-3
-16
-10
-12
-7
-6
-5
-9
-4
-2
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.68
-10 -0.15
-11 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-28 0.37
-29 0.15
-3 -0.73
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 0.44
-6 -0.14
-7 0.28
-8 0.54
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 4 19 21 22 23 24 rings
-6 6 10 11 17 18 20 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.3009
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.599
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335138721558272729
-10165383 225 18334862749515797756
-10447042 23 13479129108137392572
-10670039 82 15410627964431036088
-11828532 37 12966835888353105637
-11991303 11 15769487716551447045
-12403259 415 18261388893183374637
-12596602 18 18411140217024500083
-12616971 3 17846203428627181918
-12670543 26 10592047951280614789
-12730499 353 18411421717924170178
-12788726 201 17275110487552741080
-12954195 1 9150633287380752239
-13073987 5 18335143064344949099
-13533116 47 18336828585083871458
-13668630 136 11746929884909238192
-13685833 64 12179843909612168061
-13955234 65 18341608171400457394
-14251732 16 18342740754075374371
-14251740 57 14852152980823040384
-14251751 18 12612760137491325273
-14251764 75 17630315579213647536
-14341114 176 18412547600033848180
-14461889 52 18114749333763709410
-14565420 104 18336540629787085696
-146900 427 18342453746843111490
-14840074 17 16773798117025010625
-14933364 13 18273218603464482609
-15183329 4 10880002353855184461
-15475509 35 17241315856077395506
-16760501 71 18341331201158514657
-16992610 120 17751095794344633484
-17857418 61 14490191630934054401
-1813 80 15864075347023510055
-18335252 114 16702021963461623456
-20511986 3 18187639177417141783
-20567600 247 12829491480307747249
-21033648 29 18058721541896872352
-21130935 74 18334300825791223619
-21315764 119 13614252493994972228
-21623969 137 13623523563060123232
-21641784 216 15051746261187086907
-21792934 111 17822844278525658829
-21859007 373 16661189383424748565
-22061861 79 8430316835749944969
-22122407 14 17846789528190611040
-2215653 11 10592046873059297964
-22224240 67 17894629305718053098
-23559900 14 18262813877596930614
-2916195 48 18342739615930042561
-29717793 49 9151174263742988206
-312425 54 18259990336511212811
-3383291 50 17168720742740387139
-34797466 226 17561091289258754743
-3663271 9 18410859841685985163
-397830 11 18129952294611587083
-4058900 60 15984841298183171927
-4073 2 18261116325911430715
-4340502 62 18261108587050016162
-5104073 3 18115300060229409457
-5718773 13 7853038055992903256
-6438161 24 10159707854652488580
-9841814 1 15791739607014324462
-9862260 156 14404912371391999324
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-472.21
-17.96
-2.08
-1.39
-13.45
-0.25
--0.26
--6.77
-6.05
--2.75
-0.8
--0.9
--0.05
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.143
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974310.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974310.sdf
deleted file mode 100644
index e0e6a3720d891e5a3414781b2ea9f7a668de0fe5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974310.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-18516237
-  -OEChem-10052115183D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -3.4039    0.5992    0.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0595   -1.8732   -0.0023 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5751   -2.1253   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5708    3.4545   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6202   -3.3241    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8197    0.6668    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4558    1.2632    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9385    1.5050    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6475    0.4522    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2071   -0.7151    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5709   -0.8882    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5080    2.6476   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8003    2.8944   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2263    0.0616    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2213    0.0570   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3788   -0.7239    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3738   -0.7285   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3171   -2.1043    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9526   -1.1189   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4980   -1.5337    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4587    3.1739   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6444    3.5731   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7915    0.3604    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7828    0.3522   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8297   -1.0284    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8208   -1.0365   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6080   -3.3853    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1258   -4.2040   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516237
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.71
-19 0.19
-2 -0.19
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-4 -0.62
-5 -0.8
-8 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 1 6 8 10 11 rings
-6 4 6 7 8 12 13 rings
-6 9 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011A890D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.5371
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18124852609737818346
-10616163 171 18338517413696138926
-12236239 1 17604722032273332836
-12363563 72 18411139181541917719
-12403259 327 15410341086449328511
-12500047 106 18050280367581236988
-12553582 1 18337680805506077099
-13140716 1 18413672422162602953
-14787075 74 18043244846336683920
-14790565 3 18122919633383372769
-14863182 85 16749315579466687039
-14866123 147 18268150860325926899
-15042514 8 18338241453562528737
-15442244 35 18267871756202798945
-15885798 251 18411140281448996003
-16752209 62 18189603948302369897
-16945 1 18338797793239839809
-17804303 29 18342458118961615281
-18186145 218 11674872247926457092
-19049666 15 17413591649610413524
-19141452 34 18201722843020749355
-19591789 44 17619922660320934345
-20291156 8 18336265733909007187
-20600515 1 18270967834359208452
-20645477 70 17906166605661584791
-20871998 22 18340204218972362185
-20905425 154 18198064672824340014
-21452121 199 18337666550277545472
-21634736 98 18187653526375194724
-21650355 55 18411696552259026937
-221490 88 17974856373718323763
-23184049 29 18410289246079093577
-23366157 5 17971756820301349925
-23402539 116 18270952428654052101
-23557571 272 18201155439139035672
-23559900 14 18269832009462666628
-23598288 3 18042989582938959477
-2748010 2 18267855246000671725
-3084891 72 18267298730129591565
-3091708 16 9206742477878817257
-314173 41 18264775548185533899
-335352 9 18410855448203486077
-3421961 26 18195810901862693731
-54173680 148 18410855425869001001
-568465 68 17346878927544800014
-5902787 121 18410008879172101937
-602551 16 18268426846197257106
-7364860 26 17909270522190701521
-77492 1 17532382963285119944
-7970288 3 18410292557499723299
-81228 2 18342459184272078561
-8863177 126 17608103275738156395
-9709674 26 18055637218286042174
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-371.76
-7.74
-3.43
-0.93
-3.59
-0.85
-0
--6.8
--0.01
--3.3
-0
-0.9
--0.09
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-817.778
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974328.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974328.sdf
deleted file mode 100644
index e96f313b1da781911fa21ce9d625b8e5d78d98fd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974328.sdf
+++ /dev/null
@@ -1,461 +0,0 @@
-22665513
-  -OEChem-10052115183D
-
- 49 51  0     1  0  0  0  0  0999 V2000
-    4.2210    1.4570    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0337    1.8132   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3074    1.8269    1.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0712    0.8237    0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2748    3.2515   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2245   -0.1030    0.5825 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9243    3.6246   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7713    0.6148    0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.2317    0.9668    0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6968   -0.3653   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0624   -0.2990    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5327   -1.6165   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9787   -1.2657   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6544    1.8965   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0633    3.0890   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4092    0.9863    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0004    2.1788   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0620   -1.4960    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4418    2.3752   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3178   -2.0332   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6450   -2.3403    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1564   -3.4148   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4838   -3.7218    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7395   -4.2589    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3605   -3.9896   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3196    0.1441    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6759    1.5169   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6616   -0.6668   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0504    0.1248   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7109   -0.8095    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1131   -0.0346    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5055   -2.2620   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0933   -2.1889    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5349   -2.1805   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4586   -0.8149   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5211    2.5105   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7895    2.6878    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2755    2.0996    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6345    3.9599   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9869    0.1691    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8684   -1.3872   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2267   -1.9348    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9372   -4.3791    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6204   -5.3370    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5965   -5.0468   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5763   -3.4653   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7092   -3.9032   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9209    3.8135   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3053    4.3849   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 37  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 48  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22665513
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-125
-37
-157
-179
-135
-184
-137
-131
-189
-53
-147
-185
-161
-143
-14
-68
-165
-42
-90
-139
-182
-50
-187
-176
-63
-174
-49
-48
-198
-13
-52
-51
-155
-194
-26
-170
-133
-92
-105
-177
-188
-16
-40
-181
-25
-54
-142
-89
-79
-175
-28
-120
-31
-38
-110
-141
-190
-115
-160
-77
-46
-154
-180
-146
-32
-114
-36
-7
-57
-169
-164
-43
-127
-11
-148
-140
-178
-76
-168
-69
-144
-58
-71
-195
-109
-150
-65
-66
-183
-149
-117
-95
-44
-5
-19
-61
-123
-30
-20
-103
-118
-94
-12
-113
-91
-15
-107
-99
-60
-112
-86
-88
-78
-96
-93
-132
-2
-163
-192
-153
-73
-27
-85
-171
-70
-33
-21
-8
-193
-67
-84
-126
-47
-167
-4
-97
-72
-172
-98
-6
-104
-18
-162
-62
-9
-134
-197
-100
-56
-23
-17
-159
-116
-22
-196
-59
-156
-122
-108
-39
-74
-45
-173
-3
-158
-186
-191
-87
-83
-138
-119
-136
-121
-82
-130
-41
-124
-152
-102
-80
-10
-111
-64
-75
-35
-145
-106
-55
-128
-101
-81
-29
-166
-199
-129
-24
-34
-151
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-14 0.41
-15 0.16
-16 0.41
-17 0.4
-18 0.1
-19 0.54
-2 -0.87
-20 -0.15
-21 -0.15
-22 -0.14
-23 -0.15
-24 -0.15
-25 0.14
-3 -0.99
-36 0.4
-37 0.36
-38 0.36
-39 0.15
-4 -0.62
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-48 0.37
-49 0.37
-5 -0.62
-6 -0.6
-7 -0.8
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-3 4 6 16 cation
-6 18 20 21 22 23 24 rings
-6 4 5 14 15 16 17 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0159D92900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.975
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18267304412329171491
-1100329 8 17834103522254421796
-11421498 54 18059592307555690465
-11578080 2 17314785187967834996
-12047536 79 17909028420249456353
-12107183 9 17979925904534239145
-12156800 1 11452563014045893694
-12553582 1 18123750855129641919
-12633257 1 18125438610247966223
-12788726 201 17398131360403634098
-12839892 36 18265312015549787808
-13533116 47 18343860005794693249
-138480 1 18265613186771679206
-14790565 3 18265337394221908788
-14844126 61 17108459485795115970
-14863182 85 18261684765022791260
-14866123 147 17977376463444112338
-17138139 8 17338976960994038015
-17974551 9 15045817453761336427
-19591789 44 18337949103807590004
-20028762 73 18342172328001630262
-20739085 24 18408321086048028556
-21133410 52 18194093370602289306
-21421861 104 18339935796490928641
-21796203 349 17833587550489891242
-23559900 14 18265601087817339864
-314173 41 18049445833675996691
-3421961 26 18336548192522951721
-38695281 34 18337669848854497037
-57091435 65 18410293575522198830
-6287921 2 18272929380219453619
-70634741 139 15969647945394777590
-7097593 13 18341897338452027073
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-478.73
-8.52
-6.01
-1.19
-10.3
-2.11
-0.06
--0.7
-2.01
--7.23
--1.18
-0.16
-0.88
--1.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1017.823
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974363.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974363.sdf
deleted file mode 100644
index ad389dee2053a876f7291ec0071b2ce2cf4000ca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974363.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-49830733
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.6620   -1.6774    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4435    0.0702    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2630   -0.1591   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9396    1.1605   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1816   -2.3117    0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2820    0.5772   -0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1129   -0.9542    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5445   -0.7325    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0411   -0.0954   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7652    0.0936    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6087    1.1819   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6572   -2.0683    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3408   -0.4706   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6972    0.5145   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3751   -2.8154    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7197   -0.0818   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9659    1.0507    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4841    0.3914   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3413   -0.7190   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4465    1.6863   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7348   -0.7805   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8399    1.6247   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8750    0.6999   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1210    1.8325    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0756    1.6571    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9739    0.3255   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1247    2.1446   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5878   -2.6158    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4800   -3.9103    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9177    1.5236   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5795   -0.8180   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2376    1.1971    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8305   -1.6674   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9573    2.6540   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2275   -1.7464   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4109    2.5458   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6177    0.5644   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2782    2.5766    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9750    2.2658    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3184   -0.4760   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4168    1.2633   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4137    0.0239    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 26  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830733
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-5
-7
-6
-3
-4
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.03
-11 0.14
-12 -0.14
-13 0.72
-14 0.12
-15 0.38
-16 -0.15
-17 -0.15
-18 -0.14
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.42
-27 0.15
-28 0.15
-29 0.06
-3 0.6
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-42 0.4
-5 -0.58
-6 -0.55
-7 -0.03
-8 -0.06
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 3 4 7 9 11 rings
-6 10 16 17 23 24 25 rings
-6 14 18 19 20 21 22 rings
-6 3 5 7 8 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.3064
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.877
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17821451261411846761
-10050765 1 18122343750823714260
-10411042 1 17907016532841098187
-10835480 77 18269551796890447144
-10906281 52 18271823301902615055
-11089746 13 18060699498463561113
-11135926 11 18113889451478633738
-11315181 36 17489590086558694513
-11719270 70 18131350796361960006
-12236239 1 17895194454515459950
-12616971 3 16733267953740129606
-12788726 201 17774163392578954345
-12838862 33 18336530660308245564
-13533116 47 18130787794457331050
-14251764 46 18334575742352229597
-14790565 3 18339085870140323809
-15021287 119 17095246955728345821
-15131766 46 15649337569644683230
-15183329 4 18412263926107663640
-15461852 350 17346314937845322692
-15927050 60 18334856130255095187
-17093844 174 18410574023980464379
-20281389 69 18186519895564350573
-21033648 29 17774705551144139760
-21130935 74 18337388344789202146
-21150785 3 14405182872025921320
-21236236 1 18411419557603209983
-23559900 14 18341889748965188392
-249057 3 18408042931207599436
-2838139 119 18273214205650287845
-3004659 81 18334857243077755464
-335352 9 18409448106756557133
-34934 24 18335136497160982059
-350125 39 18408603665253217028
-397830 11 15937555808092766541
-4073 2 18114186401728531298
-4339292 15 15840972478448455309
-4340502 62 16370730301039559219
-44389302 135 18263067870560633218
-4938544 92 12757415134954275839
-5104073 3 18261672679121646058
-54039377 194 10159687007213581817
-559249 180 18335420209414772727
-58260988 114 16154286047524392899
-59755656 215 18411705357564300934
-59755656 520 18409443692100116335
-6009941 240 17603871113278498073
-6328613 192 18410858788812732009
-636775 72 18201999932414709400
-7226269 152 18272655628089625313
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-22.64
-2.13
-0.81
-21.31
-0.97
--0.05
--9.75
--0.59
--2.08
--0.2
--0.6
--0.16
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1114.364
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974416.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974416.sdf
deleted file mode 100644
index 1a17044fa64a68b699c0e7c741c5f945d0113148..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974416.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-49830276
-  -OEChem-10052115183D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    3.8617   -1.3005   -0.8898 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5379   -0.7932   -0.8115 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1841    1.4957   -0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4520   -2.9119    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0887   -3.3708    0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5747   -0.8160    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0940   -1.1422    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4397   -0.6932    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1365   -2.5295    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9632    0.6377   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8284   -0.5341    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2529   -1.8039    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2914   -1.3593    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1038   -2.7313    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7577    0.9840   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6778    1.5853    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9403    0.5344    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2670    2.2781   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1870    2.8792    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4016    0.8042    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9815    3.2256   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3021   -0.1415   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8716    2.0068    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6726    0.1153   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2421    2.2634    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1426    1.3177    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7937    0.5412    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3292   -1.9130    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7808   -3.8652    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9585   -3.4008    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9883    0.2620   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0633    1.3337    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3223   -1.5001    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8847    2.5482   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9654    3.6171    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3778    4.2332   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1870    2.7544    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6085    3.1990    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2097    1.5169    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830276
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-16
-24
-6
-13
-9
-17
-5
-20
-23
-11
-7
-21
-10
-18
-22
-14
-19
-12
-2
-15
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.05
-11 -0.15
-12 -0.3
-13 0.12
-14 0.16
-15 -0.15
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.09
-21 -0.15
-22 0.19
-23 -0.15
-24 0.19
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-5 -0.57
-6 -0.55
-8 -0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 4 7 8 9 12 rings
-6 10 15 16 18 19 21 rings
-6 20 22 23 24 25 26 rings
-6 5 7 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.3463
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337389336610525747
-10411042 1 17760931041060167563
-10669705 162 17774176582967073190
-10835480 77 18343015627888259512
-11135609 187 18264758884588489173
-12107183 9 18190448373422406746
-12390115 104 18409455769394840175
-12422481 6 17168142278436111982
-13073987 5 18334009532149775162
-13944108 23 17764306137545048329
-14251764 38 18339084903155705172
-14251764 75 17983021042656955817
-14347329 18 18411692171360815129
-14508225 48 17622712542470802679
-14713325 29 18335989752802415899
-14790565 3 18265614286246143489
-14848178 96 18339919312427532393
-14931854 50 18200579312484855181
-14950920 106 14346091818867765277
-15021287 119 17095243644335181156
-15042514 8 17975701907025013435
-15052358 14 18340779130884385422
-15183329 4 18411982425788261114
-15419008 42 18059016069173759462
-15980000 95 17112406715391091178
-17349148 13 13110967547823518836
-17844677 252 18337678641042838056
-18608769 82 18411420644503898371
-19315092 285 13553202111543152933
-21033648 144 17629196289123588712
-21033648 29 18270669982645376672
-21236236 1 18411136965496749677
-21279426 13 18342463612773276694
-21315763 129 18340204223704835056
-21315764 268 18198622327077414304
-21421861 104 17749936762495339346
-22393880 68 18412821391292779059
-23559900 14 18273214231615238384
-23569914 152 17125942889619807844
-23569914 2 17552587726196684864
-283562 15 18335697304379806331
-2838139 119 18342171129315559413
-350125 39 18409732889659815291
-4073 2 18261959647920749010
-4214541 1 18339081591898859050
-445580 125 18271536324677412888
-474 4 18049716327212232507
-508706 21 18337101367188796749
-5104073 3 18186799162611484066
-5283173 99 18412826915000711832
-531348 171 18060416915243039231
-5372103 7 17170368764747004365
-6327066 14 18261384495881220661
-6328613 192 18334021618504354732
-7288768 16 17968381144111006459
-7808743 9 18408880733440514449
-9980921 221 18128280938227414980
-9981440 41 18334013891715634739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.71
-15.32
-3.85
-0.88
-15.43
-0.61
-0.09
--10.34
-2.3
--4.83
--0.49
--0.41
--0.33
-1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1125.885
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974457.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974457.sdf
deleted file mode 100644
index 85747365e6b222c6bd8903238bded27d7f1ca21f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974457.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-49830793
-  -OEChem-10052115183D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -3.3091    0.7579   -0.1786 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0653   -1.5239   -1.8402 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6852   -3.1054    0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6429   -1.9729   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3077    3.4357   -0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7333    0.6744    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5740    1.1939    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7930    1.5744   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7097    0.3180    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2067   -0.6790    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5749   -0.7717   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7143    2.5694   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5669    2.9497   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3501   -0.1903   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1699   -0.0189    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4506   -1.0353   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2703   -0.8643    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9108   -1.3723    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3952   -1.9392    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5601   -1.5414    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6940    3.0380    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3636    3.6747   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0047    0.0621   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6825    0.3685    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6286   -1.1269    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7675   -2.0304    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2756   -3.8889    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830793
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-9
-4
-10
-5
-3
-7
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 -0.15
-19 0.81
-2 -0.19
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.5
-3 -0.65
-4 -0.57
-5 -0.62
-8 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-3 3 4 19 anion
-5 1 6 8 10 11 rings
-6 5 6 7 8 12 13 rings
-6 9 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.7101
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.643
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18051946188386101634
-10616163 171 18265894666333806378
-11582403 64 15896078682145456176
-116883 192 18412261761718414029
-12236239 1 17459476537722578632
-12363563 72 18410008870724767519
-12553582 1 18408045121593551619
-12714826 92 18040431075579254757
-13140716 1 18411695500366625073
-13538477 17 18043246847422158960
-14178342 30 18191569870913755242
-14790565 3 18050578348102292901
-14863182 85 16819965785741408527
-15042514 8 18265052436273991353
-15342816 4 18334008419499933594
-15442244 35 18338799039397261481
-15885798 251 18410291445619080123
-16752209 62 18117547432216850217
-16945 1 18265608784467358001
-17804303 29 18341331115380052865
-19049666 15 17485078597145096216
-19591789 44 17547579176037749953
-20291156 8 18335700576426752883
-20600515 1 18267568144379751496
-20645477 70 18049436247778626879
-20871998 22 18339639057089664937
-20871999 31 18335709325116756054
-21452121 199 18337101388410704992
-21634736 98 18187654617270592156
-23184049 29 18409158935198627049
-23366157 5 17970346134024365677
-23557571 272 18271799069882150312
-23559900 14 18126563410996342814
-2748010 2 18339063995449937525
-3084891 72 18194108626203798197
-3091708 16 9567872665406523785
-314173 41 18263928911315609051
-458136 41 16971684611698177841
-5902787 121 18336539494992559576
-602551 16 18267860584802964666
-6049 1 17988638546051260792
-7364860 26 18052257594072155073
-77492 1 17387420030285165232
-7970288 3 18409445916403403019
-81228 2 18269550555254398145
-9709674 26 18127125269574604806
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-370.87
-7.38
-3.32
-1.1
-1.29
-1.27
-0
--6.24
--0.55
--3.07
--0.16
-1.56
--0.34
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-816.888
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974480.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974480.sdf
deleted file mode 100644
index 9b08c91424abbace42f6ef903df606609e37f1f8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974480.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-136027067
-  -OEChem-10052115183D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-    4.2431   -3.8261    0.1664 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8948   -0.5043    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8822    3.6463   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1105   -0.7166   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3828    1.4825    0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5632    2.0098   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4423   -0.4989    0.6428 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9201    1.7296    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0079   -0.3207    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6567    0.1440    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9577    0.6536   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3700    0.5034    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2768    2.4937   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3871   -1.6572    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7771    0.2494    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2864    0.2918   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7175   -2.0168    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6630   -1.0465   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5850   -0.3793   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7598   -1.0849   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1648   -1.1529   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2864    2.6787   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6512   -2.4124    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8274   -0.4308    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2728    1.1863    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0315    1.0363   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7009   -1.3188   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7513   -0.4674   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4094   -2.0938   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1861   -1.7524    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5224   -0.1528    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8541   -1.5928   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 19  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027067
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-9
-14
-28
-32
-4
-43
-52
-38
-17
-31
-30
-16
-27
-34
-48
-36
-53
-54
-46
-50
-15
-2
-26
-6
-18
-51
-33
-29
-5
-23
-24
-22
-49
-42
-21
-19
-13
-12
-25
-11
-10
-47
-44
-3
-41
-35
-20
-37
-7
-8
-45
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.11
-10 0.13
-11 0.12
-12 0.34
-13 0.64
-14 -0.15
-15 0.24
-16 -0.15
-17 0.11
-18 -0.15
-19 0.66
-2 -0.43
-20 0.28
-22 0.37
-23 0.15
-26 0.15
-27 0.15
-3 -0.57
-4 -0.57
-5 0.56
-6 -0.55
-7 -0.57
-8 -0.71
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-3 7 8 12 cation
-5 5 7 8 10 12 rings
-6 5 6 9 10 11 13 rings
-6 9 11 14 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BBB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.3609
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18265895757508700666
-10693767 8 18410845543492774475
-12107183 9 18126294047822268985
-12236239 1 17988929989741809537
-13533116 47 18272651289940203369
-13540713 5 18193854647787181472
-13862211 1 18409450250652307634
-13955234 65 18198340865270500977
-14576447 43 18412547604682204390
-14767858 380 18262819418921900454
-15183329 4 18410006608136572869
-15342816 4 18270410399459644054
-17492 89 18122624942918639470
-1813 80 18271254832441491061
-18222031 100 18413389813192966402
-19784866 240 18273220794161476127
-200 152 18343301461660169913
-20028762 73 18271523079199823374
-20388580 30 18412265042720065161
-20554085 129 17699562860328448400
-20612939 158 18335987575069295565
-20645477 70 18334574672135226699
-21267235 1 18342465832649175222
-21285901 2 17676201364371882726
-21478907 32 18265615377310417328
-221357 26 18261105275677651893
-221490 88 18190752022893201571
-22224240 67 18129089199733017544
-23402539 116 18339361847289499922
-23559900 14 18337109097902998721
-23622692 118 18192993717276768418
-25147074 1 18129400288108417825
-270888 7 8718241547733237254
-2871803 45 18259987050323472594
-3004659 81 18334574637802186811
-314194 84 18411989061154511827
-351380 3 18131632279152976127
-46194498 28 17603866740769701957
-465052 167 18272655662185749511
-5104073 3 18059293158477118987
-5281201 14 18187359948370775797
-59682541 52 18335128818070492367
-6025842 7 18265054806784962356
-70251023 43 18263926536367532258
-7164475 11 18190467052382759116
-76465 3 18339360739177745378
-7970288 3 18339358552802794331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-400.58
-12.67
-3.32
-0.82
-21.37
-0.32
-0
--11.38
-2.26
--4.4
-0.15
-0.39
--0.08
--0.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-856.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974574.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974574.sdf
deleted file mode 100644
index dd66789f045c2bc6e17f849884f84e81438ae2a9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974574.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-49830820
-  -OEChem-10052115183D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    0.0908   -2.9569    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2071   -2.4636   -1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4902    0.3779    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3014    1.4632    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2048    1.3426    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4975   -0.4582   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1769   -0.8064   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5541    0.9772    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8767    0.5383    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5690   -1.3375   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7928    1.6418    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9036    0.7742    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7947   -0.6456   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6877   -0.4744    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4513    1.7104   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4330   -2.0956   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0733   -0.3149    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8368    1.8700   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6479    0.8573    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5092   -2.4115   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8847    2.7155    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7093   -1.2366   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3037   -1.3648    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8481    2.5136   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7042   -1.0937    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2847    2.7820   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7264    0.9835    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0189    0.7457    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3138    2.3433    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5228   -3.8310    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 24  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830820
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.65
-10 -0.15
-11 -0.15
-12 0.1
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.81
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.4
-3 0.59
-30 0.5
-4 -0.71
-5 -0.9
-7 -0.24
-8 0.29
-9 -0.02
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-3 1 2 16 anion
-5 3 4 6 7 8 rings
-6 6 8 10 11 12 13 rings
-6 9 14 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.2718
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18340757213154648535
-10411042 1 17258216800994487486
-10616163 171 18339643442240828535
-10967382 1 18411136892171062728
-11132069 177 18412541020048862336
-11578080 2 16736351864443723662
-12173636 292 18268143343663660500
-12236239 1 18187362160352753352
-12592029 89 18334858277452769818
-12644460 14 18190184485983072291
-12788726 201 17756982681545135874
-13140716 1 18340208613098569585
-13380535 76 18411139134170579367
-13583140 156 16878214350962773227
-14790565 3 18411144649141319713
-15196674 1 18410574006631575386
-15230672 131 13652512806515812971
-15309172 13 18409737282609525360
-15536298 74 18201159832310259454
-16752209 62 18198051671989547974
-16945 1 18265334993265786949
-18186145 218 18335416868114599204
-19784866 170 18335144167972319361
-19784866 9 18411699846709718977
-200 152 18131625699663693285
-20510252 161 18272938253611221096
-20645476 183 17970361518628160702
-21267235 1 18336554888186964394
-21421861 104 17971753264120416891
-21524375 3 18412261748575023170
-23366157 5 18116720603694045806
-23402539 116 18272363213509360820
-23463225 33 18408037399210347368
-23559900 14 18270963414890355198
-25147074 1 18200298928487249047
-2748010 2 17473538049711059932
-335352 9 18410011005755900758
-34934 24 18343015559057285413
-42630746 31 18341333284533501783
-4340502 62 17530973445613449489
-43471831 8 18408880711696957810
-474 4 18408324358791671425
-474229 33 18338517555472088859
-5104073 3 18408321120207281776
-58051976 378 18340767057277693949
-59755656 215 18270123405228249622
-6138700 20 18267872671226609646
-633830 44 18342176661101301812
-69090 78 18337386145111285672
-7364860 26 18127693733817751583
-81228 2 17690258826654583162
-81539 233 18409728422144864639
-8272917 22 18339927000223553519
-9709674 26 18411425020110643990
-9999458 23 17967253066360702418
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-364.33
-8.53
-2.46
-0.74
-0.77
-1.31
--0.03
--4.32
-0.42
--0.11
--0.16
--0.25
-0.18
--0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-813.878
-
-> <PUBCHEM_SHAPE_VOLUME>
-194.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974617.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974617.sdf
deleted file mode 100644
index 93631e8886eea99221612a1cc2d016ccd4a6e152..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974617.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-25165082
-  -OEChem-10052115183D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -1.6421   -1.2471    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4620    0.1107   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2756    0.5549   -0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7176   -0.7135   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0295   -1.2911    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1929    0.2542    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4329   -0.6318   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9133    0.6729   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0471   -0.8545    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2345    0.0479    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7023    1.5541    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0793    1.7920    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3252    0.8746    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5938   -1.4324   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4150   -0.0122    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8465    0.3213    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6791   -1.8760    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0428    2.4185    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4770    2.8006   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3417    1.9547    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6656   -2.5108   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9603    1.3002   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3593   -0.3043    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9938    1.3697    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4012    0.3432   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 15  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165082
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-6
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.02
-10 0.09
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.14
-15 0.11
-16 0.46
-17 0.15
-18 0.15
-19 0.15
-2 -0.68
-20 0.15
-21 0.15
-22 0.27
-25 0.4
-3 0.3
-4 -0.71
-5 -0.41
-6 0.05
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 1 5 10 13 15 rings
-5 3 4 7 8 14 rings
-6 6 7 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017FFD1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-22.9591
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11401426 45 18411697698946320458
-11471102 20 18410573993957761036
-12032990 46 18411706456912203062
-12236239 1 17632577145397107197
-124424 183 18409169913424815697
-12555020 224 18411693284374568399
-13571099 22 18412547617224169448
-13690532 89 18413108338179085467
-13862211 1 18339640049480480182
-14115302 16 17822305594826229990
-14252887 29 18060147505335643774
-14911166 2 18407758127594077079
-15099037 51 18410009923276383879
-15196674 1 18338518641697641291
-15242433 33 18408889542170498910
-15242439 84 18113617880875147675
-15442244 35 18340211773856733232
-15536298 74 18343022228851625104
-17802600 8 18411134727729461921
-17834072 33 18272930565898978623
-18186145 218 17676762158304526763
-18522853 276 18343303660525306472
-200 152 17989202651382338053
-20645477 70 18412263917428311662
-21267235 1 18339654368500284618
-21501925 9 18413669106568779824
-221490 88 18191596452023251298
-22485316 2 18410011048209694714
-23402539 116 17989202617123177293
-23402655 69 18411419522541539877
-23463225 33 18411422808523720156
-23559900 14 18341047518805666120
-26918003 58 18408885143944529554
-2871803 45 18261392209161974618
-29717793 49 17846499214519299269
-34934 24 18340199786956249394
-3545911 37 18410577305219251753
-42 15 18409172107894615097
-4214541 1 18410857642525683033
-5104073 3 18339082691247009403
-522135 26 18334576841283550156
-633830 44 17240761838990738905
-69090 78 18342454850776411023
-7364860 26 18270400624130337600
-77779 3 18409452513614392609
-8809292 202 18260555553548340506
-9709674 26 18339088180205312787
-9981440 41 17474664434992152800
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-302.59
-9.86
-1.48
-0.65
-6.04
-0.19
-0.03
--1.18
-1.09
--0.89
--0.03
-0.3
-0.01
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-675.444
-
-> <PUBCHEM_SHAPE_VOLUME>
-164
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974664.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974664.sdf
deleted file mode 100644
index ca408108d49c07824f37c986e8f15c5114bf6f1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974664.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-49830998
-  -OEChem-10052115183D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    5.5231    1.9091   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2693   -0.2540    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3811   -1.2204    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5574    2.2969    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4224   -0.5320    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1905    1.7347    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8640   -0.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0490    0.2706   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7536   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7890    0.0148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8057    0.9630    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4634    0.4122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4002    0.6719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7470   -2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4033   -0.3038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0794   -1.6589   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2405    2.5853   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1655   -0.8845    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6672    0.4170   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0453    0.6333   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7099   -1.1131    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9216   -0.4520   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0417   -1.9698    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4197   -1.7535   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5603    2.9614    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0950   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8857   -2.1014    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6675    1.7248   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4964   -3.1366    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4465    0.0006   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8743   -2.4003   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6652   -1.5161    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9894    3.6404   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9515    1.2310   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3793   -2.1688    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6640   -2.9891    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0396   -2.6434   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9519    2.9532   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9519    2.9530    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1161    3.9051    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9563   -2.0107    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9564   -2.0105   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1348   -1.0741    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 21  2  3  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830998
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-52
-40
-22
-20
-44
-16
-31
-48
-15
-30
-49
-33
-37
-21
-19
-45
-2
-54
-35
-32
-50
-29
-17
-41
-6
-38
-34
-5
-47
-46
-12
-13
-53
-7
-43
-18
-23
-10
-8
-42
-39
-11
-14
-24
-25
-3
-36
-28
-26
-27
-4
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.36
-10 -0.15
-11 0.26
-12 0.41
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.47
-18 0.09
-19 -0.15
-2 -0.36
-20 0.08
-21 0.3
-22 0.08
-23 -0.15
-24 -0.15
-25 0.28
-26 0.28
-27 0.27
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.06
-36 0.15
-37 0.15
-4 -0.57
-5 -0.46
-6 -0.62
-7 -0.49
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 5 donor
-1 7 acceptor
-3 4 6 17 cation
-3 5 6 12 cation
-5 3 8 9 10 11 rings
-6 18 19 20 22 23 24 rings
-6 4 6 10 11 12 17 rings
-6 8 9 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1983
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.221
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122344571236418219
-10299344 5 18344149197946900491
-10411042 1 18266458892920935279
-10595046 47 18408886213665582250
-10835480 77 18336820906230829605
-10968037 39 18407759231923047967
-11315181 36 18272090492303454579
-11524674 6 16415477169058624079
-12107183 9 17471851407659139546
-12166972 35 18113902671678017764
-12236239 1 18186520986427891431
-12516196 113 18341894108588972289
-13288520 33 18411136940491856375
-13533116 47 17168413875341651754
-14394314 77 18335424522474457321
-14461889 52 18336261361964791898
-14856354 85 16415480480572925381
-14933364 13 18411419509598492138
-15183329 4 18408886217844758738
-15338160 23 17059787607280963137
-15419008 47 17917985062526874992
-15927050 60 17552353701775312988
-16087824 20 18264769858594037797
-17844677 252 18412269402365084656
-18608769 82 18342452664548497074
-18681886 176 18341608210175846146
-20721686 56 18335142037299600569
-21236236 1 18341613673279398281
-21267235 1 18410859858174672900
-21315763 129 18410292485027747300
-21315763 28 18410855464423142086
-23522609 53 17985855772321649721
-23559900 14 18338791334305326673
-3004659 81 18187080663262675456
-329604 57 18272653441539866960
-34797466 226 17917719015230641108
-4073 2 18041002898840638738
-4325135 7 18412262830917396422
-439807 62 18413108355211586704
-497634 4 18339644447648375637
-5104073 3 18271520892986382984
-67123 10 18410012131644064870
-9996256 80 18411138009221333810
-999808 66 17968387840329713179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-23.5
-2.55
-0.59
-7.67
-1.38
-0
--7.61
-0
-0.83
-0
--0.02
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1104.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974702.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974702.sdf
deleted file mode 100644
index 88c536c74210fb7fc6ae302762110d83853725a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974702.sdf
+++ /dev/null
@@ -1,202 +0,0 @@
-49830896
-  -OEChem-10052115183D
-
- 22 24  0     0  0  0  0  0  0999 V2000
-    3.8385    2.4136   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    0.7497   -3.2059    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.3712    2.0602    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2320    0.4628    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6907    2.6702    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5802   -1.2927   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7865   -0.5032   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6213   -0.2778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4694    0.7211    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9742    1.0373   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5506   -1.6951   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8767    0.7788    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3279    1.4993    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9470   -1.6393    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7965   -0.8397   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6005   -0.4149    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9671   -1.7747    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5356   -2.5535    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6882   -0.4037    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5721   -1.6031    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6243   -2.8132   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5738   -1.6024   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830896
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.11
-10 -0.05
-11 0.18
-12 0.11
-13 0.81
-14 -0.15
-15 0.54
-16 -0.15
-17 0.06
-18 0.15
-19 0.15
-2 -0.18
-3 -0.08
-4 -0.3
-5 -0.57
-6 -0.57
-8 0.12
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 hydrophobe
-1 5 acceptor
-5 3 7 8 9 10 rings
-6 4 6 8 10 13 15 rings
-6 7 9 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BF000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.6295
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.516
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 15456494805692002765
-10608611 8 18410290276945123636
-10616163 171 18411702054175384687
-10967382 1 18194401323381212614
-11132069 177 18337947892305150176
-11806522 49 18265893734256954671
-12382932 28 18268709407241452946
-13140716 1 18339074891855580472
-13380535 21 18266747882771290717
-13897977 150 18338231536066330340
-14178342 30 18267008467275039458
-14223421 5 18411139121253775645
-14787075 74 17771059685749184968
-14790565 3 18050018980119720593
-15196674 1 18410575110438170437
-15375462 6 18411136978059898244
-15442244 35 18122624955306915778
-15536298 74 18342459253265491484
-16945 1 18266459986855428261
-18186145 218 18201167585211427832
-19591789 44 18411420631086311254
-200 152 18201991162597022199
-20510252 161 18343304811518623625
-20645477 70 18342734109486823759
-21267235 1 18410865342922159190
-21501502 16 18409730625410229352
-221490 88 18410019818833814386
-2334 1 18410855486177650848
-23366157 5 18113621153925128810
-23402539 116 18125433356964672534
-23463225 33 18408602531070406570
-23558518 356 18259709990789394113
-23559900 14 18197209261905298194
-2748010 2 18410012135020900564
-2871803 45 18410288133941039967
-3312278 4 18341051791970811512
-335352 9 17978228262263295102
-350125 39 18410577292730183584
-43471831 8 18408037433575633490
-474229 33 18266457805207370162
-5104073 3 18410293614018344233
-58051976 378 18339923843702334876
-7364860 26 18268710507143542134
-74978 22 18195529190330322785
-7832392 63 18195526982791037696
-8809292 202 18262243200844219610
-9709674 26 18268712718835740255
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-344.79
-6.55
-3.26
-0.62
-0.8
-0.53
-0
--1.04
-0
--0.41
-0
--0.08
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-734.418
-
-> <PUBCHEM_SHAPE_VOLUME>
-198.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974803.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974803.sdf
deleted file mode 100644
index ac5ccaab63bd338050dec57d5ee5ca57767acb66..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974803.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-9820089
-  -OEChem-10052115183D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -0.2120   -2.5913    0.2080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.0803   -2.3897   -0.1449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3423   -1.2080   -2.3837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1975    2.8004   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4100    0.1843    2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2233    3.9192   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3492    1.9291   -0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1421    0.6106   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1338   -0.1525   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3475    0.5320   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4919    0.0576    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0952    1.9620   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1704   -1.5530    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2058    2.6914   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5673   -0.1520   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0729   -0.1327    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1861   -0.2736   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3869   -2.2409    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5840   -1.5411   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3617   -0.6591    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4745   -0.8002   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0624   -0.9927    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2445    2.4016   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4992    0.4011   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7296   -0.1239   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4088   -3.3271    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8254   -0.8121    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0659   -1.4016    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8812    3.7166   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5153    0.5063    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 18  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 26  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9820089
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.12
-11 0.03
-12 0.09
-13 0.18
-14 0.62
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.18
-20 -0.15
-21 0.18
-22 -0.15
-23 0.37
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.45
-3 -0.18
-30 0.45
-4 -0.53
-5 -0.53
-6 -0.57
-7 -0.55
-8 -0.06
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 donor
-6 11 16 17 20 21 22 rings
-6 7 8 9 10 12 14 rings
-6 9 10 13 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-0095D7B900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.4736
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.547
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18337393738598075938
-10967382 1 18337677532920040228
-11578080 2 17559084697676417217
-11582403 64 16744189540294170437
-11725454 13 16956150033205697589
-12236239 1 17917996087939842899
-12363563 72 18334862675741983962
-12553582 1 18410866442734389502
-12596599 1 17846510209282266142
-12788726 201 17830724366249804497
-13009979 54 17775011205948495303
-13134695 92 18407760352355566156
-13140716 1 17907020934643902584
-13911987 19 18259994768828499654
-13965767 371 16836609707035674193
-14790565 3 18048621475044984244
-16945 1 18337679731769384840
-17357779 13 18261108547846431102
-1813 80 18200329731307004630
-18222031 100 18342165649190743982
-18927931 339 18122069693941696534
-192875 21 18342454854770685035
-19433438 48 18129947767019686066
-200 152 18412822460808577591
-20645477 70 18190170364251804927
-21639500 275 18265615566346857677
-22112679 90 17489319628284004273
-221490 88 18191309488110439299
-2255824 54 18269000958464803508
-23175994 123 18261118452130822535
-2334 1 18337115562198180324
-23402539 116 18340485556689694758
-23419403 2 14498275193013202481
-23526113 38 18114166545603883637
-23559900 14 18335977670373187434
-238 59 18118664729430611615
-2748010 2 18337667499945229508
-34934 24 17975700489215319905
-57527295 17 17823398432523474119
-7471813 234 18271515459694685877
-77492 1 17774734176621203433
-81228 2 17901668168236724840
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.77
-7.63
-3.34
-1.41
-1.11
-2.85
-0.18
--5.91
--1.87
-2.52
--0.48
--2.24
--0.38
--0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-943.659
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974870.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974870.sdf
deleted file mode 100644
index 67405814e3d3e04b858eccf80173192e7dc7df27..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974870.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-20744829
-  -OEChem-10052115183D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -1.1579    2.0163   -2.6366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3558   -1.0889    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9130   -1.8087    1.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6910    1.7974    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1499    0.5323    0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2656   -3.4661   -1.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7527   -0.9254    1.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -5.1729    0.2783    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6060   -1.7415    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0910    1.3096   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8892    0.6381    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4530   -1.1428   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0483   -0.2214    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5625    0.2560    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1285   -1.7114   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3369    1.9202    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2473   -1.6654    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5698   -2.0364   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0092   -1.0968    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9086   -1.6155    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2251    1.1987   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9575    2.3734    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9391   -2.8840   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6653    3.2297    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3302   -2.8400   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2258    2.1519   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9581    3.3266    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0923    3.2158   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4511   -0.5603    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0407    0.7767    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5263   -0.0697   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5710   -2.7242    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7926   -1.8728   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7410    0.9570    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6822   -2.5736    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6777   -1.2971    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4239   -3.1142   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0774   -0.1904    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7390   -2.3087    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3328    0.3730   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6245    2.4690    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3693    2.5384    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7462   -3.4145   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9587    3.2665    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3791    4.0499    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1101    3.4128   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2536   -3.3723   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8536    4.1543    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3177    3.9655   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 23  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 21  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20744829
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-54
-168
-175
-165
-47
-68
-148
-142
-32
-108
-160
-30
-20
-131
-170
-92
-144
-50
-84
-111
-163
-162
-81
-38
-180
-149
-189
-117
-157
-77
-96
-21
-152
-193
-46
-22
-52
-31
-8
-42
-169
-34
-187
-72
-183
-88
-134
-67
-136
-60
-48
-123
-3
-139
-80
-186
-12
-87
-140
-125
-61
-115
-105
-53
-113
-17
-45
-129
-171
-145
-107
-76
-35
-124
-174
-89
-112
-182
-85
-116
-151
-130
-41
-13
-73
-132
-156
-98
-26
-177
-143
-39
-120
-24
-6
-103
-37
-137
-55
-62
-90
-155
-75
-19
-172
-128
-176
-4
-95
-83
-110
-167
-79
-106
-56
-158
-135
-82
-43
-29
-36
-69
-119
-194
-133
-74
-104
-159
-93
-153
-5
-28
-71
-65
-178
-7
-99
-97
-181
-78
-58
-173
-127
-190
-109
-66
-166
-138
-11
-49
-25
-141
-147
-15
-146
-33
-70
-188
-121
-59
-64
-118
-51
-126
-192
-63
-184
-114
-100
-185
-191
-16
-27
-10
-122
-154
-18
-179
-150
-57
-102
-23
-164
-2
-40
-86
-9
-161
-94
-91
-44
-101
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.14
-13 0.29
-14 -0.15
-16 -0.33
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.18
-25 0.16
-26 0.18
-27 -0.15
-28 -0.15
-3 -0.99
-34 0.15
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.27
-43 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-6 -0.62
-7 0.27
-8 0.14
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 4 5 11 13 16 rings
-6 10 21 22 26 27 28 rings
-6 11 12 13 14 18 20 rings
-6 6 15 17 19 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-013C8A7D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.1691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10256941 240 16881580866567786677
-10670039 82 18261973894037087548
-11595378 159 17458613502308834656
-12107183 9 18338505341139364330
-12128747 34 17459751406971627586
-12422481 6 18187375328548487501
-12596602 18 17167859789857603746
-12925494 130 18196370321522608513
-12978246 48 18410854382376733488
-13402501 40 18410573989641922289
-13561361 72 18335413595434253432
-14251764 38 18340206276108436904
-14466204 15 18193267504098476314
-15320467 1 18196652011005110280
-15419008 145 18262506028001034640
-15840311 113 17693388746689254785
-15961568 22 18335143111067577365
-18393751 57 18410019840620316411
-19611394 137 17900270998596914115
-20764821 26 17981871253603792840
-21033648 144 18189044309388620932
-21033648 29 18201427078418735802
-21315764 268 18408318865528636078
-21623110 236 18410298004082055705
-23559900 14 17908987608410866467
-25019877 29 17774451602233872407
-350125 39 18410295826422431376
-373842 8 18117003384424794865
-392239 28 18341339941822955777
-445580 44 16443344230786625381
-469060 322 16660360381226186677
-474144 1 17533799348651456085
-5081480 168 16986059811745284654
-5104073 3 18261955141761707570
-6287921 2 18193010226745757445
-7399639 24 18340499867927212215
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.3
-13.14
-4.48
-1.27
-6.69
-0.8
--0.74
-3.42
-4.64
--1.18
--0.53
--1.16
-0.49
-1.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1201.775
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974875.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974875.sdf
deleted file mode 100644
index 40abb4d392f6f152e89cf240e43089abcbbe908e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974875.sdf
+++ /dev/null
@@ -1,191 +0,0 @@
-49830989
-  -OEChem-10052115183D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-    0.1226    2.3554    0.0933 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9796    1.6854   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8262    0.4713    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8622   -1.5794   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0276   -1.5326   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8912   -0.5060    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2332   -2.2131   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1773   -0.1890   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2690   -1.7502    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8162    0.7758   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4882    0.3772    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2728    0.7048   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4666    1.7470    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7366   -0.3466    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5782   -2.0725   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0597   -3.2862   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8467   -1.6116    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0754   -2.4881    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8409   -2.1434   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9063   -0.5014    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2942    2.4387    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6647   -0.0379    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 13 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830989
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.08
-10 -0.05
-11 -0.09
-12 0.71
-13 -0.11
-14 0.81
-19 0.4
-2 -0.57
-20 0.37
-21 0.15
-22 0.5
-3 -0.65
-4 -0.57
-5 -0.85
-6 -0.73
-7 0.37
-8 0.08
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-3 3 4 14 anion
-5 1 8 10 11 13 rings
-7 5 6 7 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-27.0257
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.753
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18411138043354186349
-10980938 120 18411136960890506995
-11132069 177 18412819196538071586
-11471102 20 18410288116892844677
-12382932 28 18413392025238202451
-12696612 119 18266180517902816390
-13897977 150 18410290345775155821
-14251717 144 18411693305553739231
-14325111 11 18410575127728978341
-15775835 57 18341899631394746860
-16945 1 18050852113253004252
-17990270 104 18194683670442246602
-19021347 11 18337109076470418310
-193761 8 18123191195084193804
-19973954 147 18195528086660838784
-20201158 50 18336263453355317027
-20645476 183 17607823995093321668
-20645477 70 18409725145522726159
-20711985 365 18193272988502473101
-21501502 16 18266743484777832465
-2334 1 18411136930820467669
-23388829 49 18412259558009879005
-23402539 116 18271802488633855004
-23463225 33 18409446955752683696
-23552423 10 18262803960448390956
-2748010 2 18339077081961749700
-3312278 4 18411142475924076681
-528862 383 18334570261335675930
-528886 8 18339920510485842721
-53812653 166 18271240641906838424
-7364860 26 18342739581480509926
-8809292 202 18260554398355274523
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-264.39
-4.76
-2.52
-0.65
-1.85
-0.14
--0.02
--0.67
--0.2
--0.76
-0.07
--0.11
--0.04
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-556.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-148.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1974998.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1974998.sdf
deleted file mode 100644
index 32b2c7f2bf257bef7f83f164bbe7d61fcd13c7e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1974998.sdf
+++ /dev/null
@@ -1,458 +0,0 @@
-49830668
-  -OEChem-10052115183D
-
- 67 70  0     0  0  0  0  0  0999 V2000
-    0.5291   -3.3204   -0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5514    4.7977   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1571    0.0631    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4513   -0.0538   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0302   -1.1570    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1272   -1.9460    0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1514    3.6733    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7664    5.0105   -2.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8081   -1.8049   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5212   -1.2889   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2598   -3.0909   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0328   -0.8237   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7377   -2.1886   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2813   -1.9553   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4133   -1.0484   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7010    1.2504    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6960    1.9878    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2496    1.6989    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2394    3.1736    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1851   -2.2535    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7929    2.8846    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7880    3.6221    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1921    3.9435    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2707   -2.7526    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5562   -2.2055    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2594    4.3933   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6753   -3.0707    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0912   -4.1328    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5279    2.6579    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7556   -0.8189    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4759   -4.4573    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1917   -4.9835    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7504    3.7157   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9607   -2.5236    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0398   -0.2927    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1403   -1.1434   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8771    4.4400   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5206   -3.8936   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3713   -2.8801    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2171   -3.4712   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2138   -0.5395    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8467    0.0951   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9512   -1.2784   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4671   -1.3171   -3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9817   -2.9623   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6973   -2.5730   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0601   -2.9554   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6081   -0.3454    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2690    1.6512   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0305    1.1346    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2189    3.2331    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4394    4.5443    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2739   -0.9644    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0683    4.5007    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9140    5.4065   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1173   -4.5863    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7070    2.0079    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9160    3.1654    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3177    2.0331    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9375   -0.1068    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3218   -5.1410    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0529   -6.0574    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9289    3.6447   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0586    2.6864   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8354   -3.1696    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1800    0.7816   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1397   -0.7331   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 53  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 37  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 47  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 49  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 28  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 33  1  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 32  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830668
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-54
-155
-31
-154
-52
-137
-78
-33
-88
-17
-11
-156
-20
-63
-146
-123
-32
-125
-82
-4
-115
-90
-14
-152
-120
-132
-79
-103
-130
-77
-150
-25
-30
-16
-149
-117
-51
-142
-42
-62
-106
-148
-58
-65
-111
-71
-134
-46
-151
-144
-86
-141
-59
-99
-126
-102
-153
-93
-75
-113
-87
-147
-145
-108
-133
-95
-40
-97
-89
-101
-29
-39
-61
-100
-105
-56
-74
-124
-112
-35
-116
-122
-36
-38
-135
-80
-76
-55
-139
-138
-128
-43
-48
-119
-66
-98
-57
-127
-24
-69
-67
-96
-118
-83
-110
-15
-104
-18
-129
-72
-85
-68
-13
-53
-136
-5
-114
-143
-44
-131
-34
-91
-19
-45
-60
-70
-81
-22
-50
-73
-92
-49
-8
-121
-6
-28
-3
-21
-94
-23
-107
-109
-7
-27
-140
-10
-64
-47
-26
-37
-9
-41
-12
-84
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 0.69
-21 -0.15
-22 -0.15
-23 0.54
-24 0.12
-26 0.3
-28 -0.15
-29 0.3
-3 0.59
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.2
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.36
-4 -0.71
-47 0.15
-48 0.37
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-52 0.15
-53 0.37
-56 0.15
-6 -0.55
-60 0.15
-61 0.15
-62 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.66
-8 -0.56
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 acceptor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 17 18 19 21 22 rings
-6 24 25 27 28 31 32 rings
-6 25 27 30 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.9789
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17546460976843849409
-10864689 126 18337663119415892525
-11093857 5 18339348661297647545
-11093857 51 17042041841352890229
-12925494 130 18341049727152157539
-14114211 80 15598107178622061787
-15320467 1 18338798919074711265
-15351339 4 17977939086510741659
-15400415 2 17474113103569026432
-16067689 391 17126207863005340606
-16993438 75 18118414946954326673
-19319366 153 17546717158510149988
-20775438 99 17836322070795441861
-21049683 271 18054806232872613628
-21133410 127 17540525152016642173
-21133410 62 17903358105267462261
-23559900 14 18270682094379921779
-25223398 141 18188494562238871101
-3103668 31 18335989675038959999
-4144715 1 18122068864585844843
-42626532 9 17971768914824131610
-437795 96 18265314279350811333
-9961470 85 18272087245271827777
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-719.82
-14.49
-9.02
-1.77
-5.48
-7.02
--0.32
--14.18
--5.37
--9.22
--1.72
-1.18
-2.38
-6.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1551.926
-
-> <PUBCHEM_SHAPE_VOLUME>
-393.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975121.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975121.sdf
deleted file mode 100644
index 4e595cdad65ba9ce131fc1f3b65eb79b61578801..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975121.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-49830489
-  -OEChem-10052115183D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    5.0634   -2.7121   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5370    3.2477    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5344    1.1920   -0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1841   -1.7169    0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8960    1.6738   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8726    0.6353    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2288    2.1496   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0201   -0.5747   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6246    0.8881    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4285    2.0204   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8761    1.3803   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9199   -1.5318   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3791    0.1524    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5242   -0.0690    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9079    1.9585    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0956    0.1881   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6719   -1.2791    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1594    1.3445    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3470   -0.4259   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6769   -0.4847    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8261    0.2824    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7800   -1.8672   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0444   -0.3760    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0452   -2.4294    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0005   -3.6463   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9529    2.5545    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3972    0.1916   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2602    2.5141   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5649    2.9677   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1102    1.3511   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4374   -0.7866   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5210    1.8255    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1094    0.1288    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7536    2.8813    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3334   -0.2754   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3880   -1.9777    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9237    1.8148    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4830   -1.3334   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8198    1.3652    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9240   -2.5263   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9712    0.1768    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1796   -3.5037   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0212   -3.2496   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7075   -3.9828    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9856   -4.5269   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 23  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 32  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830489
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-16
-46
-10
-19
-42
-43
-6
-38
-4
-30
-34
-40
-44
-47
-11
-35
-36
-12
-25
-45
-39
-20
-22
-29
-28
-13
-8
-31
-41
-7
-37
-5
-23
-17
-32
-24
-27
-14
-15
-9
-33
-18
-21
-1
-2
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-10 0.54
-11 0.09
-12 0.08
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-25 0.28
-27 0.37
-3 -0.73
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 0.44
-6 -0.14
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 11 13 15 16 18 19 rings
-6 4 20 21 22 23 24 rings
-6 6 8 9 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5900000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.0086
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16773514464219968305
-10554248 39 18261103128236085733
-10670039 82 12108049060034997574
-10673678 19 8790887397549750257
-11399510 152 17488448703595775330
-11409948 8 18201142263256259786
-11443803 9 18115031944110094756
-117089 54 18125731084816095494
-11719270 70 18201722860227408631
-1200032 147 14332548099762872298
-12107183 9 18269004094150106753
-12166972 35 17967256390258942006
-12422481 6 17489588930838179983
-12596602 18 17918275337606251090
-12623949 98 18059298652605642030
-12661589 4 18272384083066883966
-13533116 47 18410014372519825488
-13551218 46 18342737412158282095
-1361 4 18189340250353715507
-13782708 43 17967812803894792787
-13911852 28 18411418401723796271
-14211702 104 18409736187762591211
-14216079 64 18410291402701217907
-14251740 57 18412546488296675566
-14347332 77 18259982674163566597
-14528608 73 8790890678804609049
-15001296 14 18041837427812692803
-15042514 8 18340207371610823753
-15183329 4 12252177450808730999
-15188451 53 18410848854637486808
-15250474 111 18055346105250018127
-15419008 42 18125153845505519677
-15475509 35 18200871897697194920
-15475509 8 16226041185585732461
-16120349 21 18269846319834858521
-16992610 120 18051415365343038960
-17492 89 18338517444114019700
-1768 124 18343297097889501390
-17857418 61 18409730694483205457
-1813 80 17968378957883508220
-193927 3 18113908134786409400
-1979834 28 17417822746046861278
-20028762 73 18410292484906941282
-20567600 234 15195284270051272369
-21033648 29 14692578667138704440
-21049683 118 12031498848833450708
-21130935 74 18343022224820596987
-21315763 87 18201433709827349626
-21344244 181 17967539003676838819
-21682296 61 18410860932402241827
-21792934 111 18201443528771310801
-23522609 53 18118998938480915437
-23559900 14 18264764532248417673
-270888 7 9367336029592705422
-2748736 6 9583229505430183570
-2838139 119 9511190616074491515
-3004659 81 18259989301039323108
-312425 54 18059861610241324864
-3383291 50 18334012826432422419
-3472631 163 8214140763585769528
-34797466 226 11602814679964405297
-3610482 184 14997129021414128446
-3680242 22 18341623632839156743
-3886686 26 17409664146446196490
-393628 194 9942077141738132906
-406291 66 17315054599141515042
-46194498 28 17385723642604388324
-465052 167 18339929319854144077
-474113 269 18201429290965547575
-5104073 3 17917996040172905416
-559249 180 18409445887229025593
-56633871 153 18201433675167314159
-5718773 13 18336825274186397026
-59682541 52 15213007250375739082
-7970288 3 18336827485915193226
-9849439 229 11311473820035948562
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-492.79
-19.45
-3.28
-1.11
-11.58
-1.29
-0.02
-16.7
-3.26
--3.29
--0.55
--1.62
--0.29
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1068.201
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975128.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975128.sdf
deleted file mode 100644
index ec1356411ca135c967b61f7c8d98e30bb555117b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975128.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-49830433
-  -OEChem-10052115183D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -0.8665   -0.3534    2.4032 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9263   -1.4690   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4597    0.2539    0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2449   -1.6839   -1.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5594   -1.8534   -1.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5180    1.5375    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8318    2.9806   -0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5778   -0.8832   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4150    0.6784   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2251   -0.3204    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1988   -1.1891   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0638    0.4002   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3130   -1.5426    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4134   -1.8678    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8601   -1.0446    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7607   -1.6061    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0134   -0.2067    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2722    1.7925   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6301    0.2814    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0442    0.5402   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2778    1.5166    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6918    1.7753   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3087    2.2635    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4137    1.1669   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3549   -2.0035    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8271   -2.2322   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0266   -2.8628    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4112   -2.3694    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3040   -0.1755    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6177   -0.2906    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5776    0.1727   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7587    1.8964    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7177    2.3561   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4479    3.7821   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8741    3.1361   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8135    3.2249    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4 11  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830433
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-12
-46
-32
-40
-45
-8
-36
-52
-35
-41
-44
-29
-16
-42
-50
-10
-31
-54
-47
-38
-11
-18
-55
-49
-34
-13
-48
-28
-2
-7
-51
-14
-27
-19
-39
-21
-15
-37
-43
-30
-17
-9
-25
-53
-4
-26
-6
-20
-3
-24
-22
-5
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.03
-10 -0.15
-11 0.17
-12 -0.15
-13 0.4
-14 -0.15
-15 -0.12
-16 -0.15
-17 -0.14
-18 0.37
-19 -0.15
-2 0.31
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.15
-27 0.15
-28 0.15
-29 0.27
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-4 -0.23
-5 -0.42
-6 -0.71
-7 -0.88
-8 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 donor
-1 7 donor
-3 6 7 18 cation
-5 2 4 5 11 15 rings
-5 3 6 9 10 18 rings
-6 17 19 20 21 22 23 rings
-6 8 9 10 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.677
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17060061479653758610
-105312 117 17346599694467165519
-11089746 13 17846769733271639032
-11370993 144 17894910685625643867
-11595378 159 16298654002150414756
-12107183 9 18192986028604989402
-12236239 1 18272932756628075402
-12403259 118 18339070588119112018
-12422481 6 18114734967414543596
-12633257 1 16153707690974179348
-12788726 201 17346044350943381073
-12892183 10 17531250526453896811
-12969540 114 16774074085636927975
-13103583 49 12685383903219641605
-13544653 18 9583511036594494075
-13583140 156 18335430105167077539
-13675066 3 17458629978014592759
-13785724 45 17906731402419964042
-14251764 38 18264212426307171009
-14576447 43 9583522023289518854
-14790565 3 17972326389226837684
-14848178 5 9295291607977011389
-15163728 17 17846511309241955679
-15188451 53 15719687549679760561
-15209294 21 17313100835254866075
-15238133 3 17894921719649614380
-15475509 84 17899119526359195224
-1601671 61 18343300370865148736
-17357779 13 14907903794564939634
-17870717 6 13110955410826448817
-17959699 21 18341049700553873072
-200 152 9151176467071923214
-20511986 3 18271794740454525600
-20715895 44 18197215850227167121
-20832881 197 17606395450247979450
-21054139 6 10087643706657821428
-21315764 268 18042401340371453741
-21421861 104 17895741899742672194
-22393880 68 12679467443586834269
-22950370 63 7925621229035238823
-23402539 116 16200435766717995450
-235170 7 13470404431536315049
-23559900 14 17703515380990972174
-2838139 119 18410286987227080405
-33382 64 9799401248382901821
-351380 3 11386372534317772961
-4259306 186 9871744685384580913
-46194498 28 13901031506771996617
-474 4 18262518212454072090
-5104073 3 18114177544836054282
-57724786 102 18198913517623212419
-633830 44 18411979139569347399
-636775 72 17692529332101914880
-7970288 3 10737297861163848833
-8272917 22 18410013209116801978
-999808 66 12974145360715242912
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-455.38
-13.29
-2.5
-1.52
-0.41
-1.13
--0.58
-9.24
--1.15
--0.73
-0.55
-1.36
--0.34
--0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.67
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975138.sdf
deleted file mode 100644
index b4583e864543efcae274f204ec6862ed26c5236a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975138.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-2797246
-  -OEChem-10052120433D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -3.1167   -2.7011   -2.2920 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5348    0.8395    1.6158 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2533   -0.2733    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7719   -1.6393   -1.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0954   -1.1378   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9041   -1.9393   -1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6845   -0.5038   -0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0469   -0.1306    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0904    1.3355   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4628   -0.6537    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2519   -1.0423   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5869    1.6613   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7593   -1.1123    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6310    2.2651    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3751   -0.6420   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6262    2.9956   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0466   -1.5881    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6703    3.5996    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6625   -1.1179   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1680    3.9648   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9983   -1.5908    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2431   -1.6422   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9280   -0.1594   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7665   -1.1656    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2767    1.1758    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9913   -0.8265    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5016    1.5150    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3588    0.5138    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1633    0.9430   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0500   -1.1253    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0179    1.9958    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1309   -0.2763   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6353    0.4753    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5221   -0.6960    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2364    3.2805   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3089   -1.9561    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0905    4.3545    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4037   -1.1197   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1986    5.0036   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0007   -1.9610    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4711   -2.7605   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0028    0.2521   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4939   -2.2147    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6162    1.9625   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6557   -1.6051    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7883    2.5585    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 28  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2797246
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-6
-28
-57
-31
-23
-4
-37
-12
-76
-22
-64
-35
-92
-63
-75
-32
-3
-45
-7
-86
-89
-56
-39
-13
-16
-74
-54
-14
-58
-5
-59
-78
-65
-71
-80
-9
-84
-15
-83
-85
-21
-73
-70
-10
-48
-42
-26
-43
-33
-49
-87
-2
-53
-51
-66
-90
-25
-40
-79
-44
-30
-88
-18
-67
-91
-38
-36
-62
-19
-24
-81
-41
-46
-34
-50
-20
-61
-82
-68
-72
-69
-11
-47
-60
-55
-17
-8
-29
-77
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.38
-10 -0.14
-11 0.57
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.5
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-29 0.15
-3 -0.68
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.43
-6 -0.43
-7 -0.55
-8 0.63
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-6 10 13 15 17 19 21 rings
-6 23 24 25 26 27 28 rings
-6 9 12 14 16 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002AAEBE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.1112
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-52.355
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18272082791717158735
-10906281 52 17970907993926447360
-11331351 85 18200872882030870576
-11421498 54 17386563532191168248
-11545043 162 16588296164623079351
-12107183 9 18343298150103461898
-12107698 1 18261112954994878545
-12166972 35 18412546513459987305
-12403259 118 18341896282185321863
-12422481 6 18271799095097760764
-12616971 3 18342457071553876495
-12633257 1 18343013402477346551
-13540713 5 18198336462781050191
-13583140 156 17895743016486948775
-13590594 115 18261666000516598180
-13631057 29 11458426829947665079
-13673619 4 16877942706945027319
-13782708 43 16226040076788013259
-14020679 6 18114181960184240938
-14117953 113 18199752458181418173
-14341114 176 18186804690429279753
-14739800 52 17556846246225344880
-14849402 71 18187653560656312156
-14950920 106 18186525436430813315
-14955137 171 18336551529849710038
-15021287 119 18409161126032660343
-15475509 8 18271538511538518302
-1601671 61 18343016675738538430
-16992787 43 18041285465482840980
-17809404 112 15338840906135698735
-17818456 19 18131349726054772648
-17980427 23 17988063591458369588
-1813 80 18409720756345783070
-20642791 268 18055330665354083464
-20721686 146 16916779721887850552
-21033648 29 17773580642689037585
-21054139 6 8574708014171569770
-21521239 73 10737278005946296896
-21774942 28 14692018990324981075
-21987483 16 17973174108977011283
-22849341 161 18409166597857879624
-23559900 14 17131288912015531942
-24771293 8 18198325438518061448
-249057 25 18130216177460211271
-25147074 1 18198616821124376983
-312423 11 18195519518222741503
-3411729 13 18338800147583654920
-3552219 110 18041283171969986516
-3737641 26 16951676983253942642
-38570 142 17826816998483563828
-4516262 110 17899975225135783965
-5104073 3 18337399348257576507
-57359948 33 12031520822233828675
-57634706 306 9870591267755103330
-57724786 102 18337953509922095117
-58083652 198 17970321850748018824
-58260988 587 16371876086961493748
-5912855 24 17905047302592815839
-6058803 2 18053934332108755718
-6371009 1 18200869592181127181
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-546.12
-15.62
-3.64
-1.86
-19.83
-3.83
-0.22
--3.31
--8.89
--3.06
-1.52
-0.13
--0.7
--3.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1174.7
-
-> <PUBCHEM_SHAPE_VOLUME>
-305
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975208.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975208.sdf
deleted file mode 100644
index b21f6a508617c9aee25e0a19be93ed12dc37efa0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975208.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830892
-  -OEChem-10052115183D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-    0.8567   -2.6783    0.2075 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9807    1.0255   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0946   -1.4271    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2653   -0.1448   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1715    2.0657    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0397   -0.3752   -0.5967 N   0  0  3  0  0  0  0  0  0  0  0  0
-    4.7300    0.7548    0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0155    0.7577   -0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1168    1.8879   -0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2567    0.4000   -0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2319   -1.1104   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7909    0.7994   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9051   -1.5379   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6776   -0.3870   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1091   -1.5806    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2615   -1.6068    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0571    1.0379    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0040   -0.4439    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3531    0.7268   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8575   -2.9034    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4746   -0.4360    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2723    1.4018    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1919    0.8492    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4676    1.9034   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6339    1.0215    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9005    0.8885   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0850   -1.6324   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2159   -1.3368   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5321    1.6980   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5808    0.9778   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5677   -2.4243   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0387   -1.7655    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0600    0.7503    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5881   -3.2645   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1064   -3.6951    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3223   -2.8013    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6532    2.7344   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8465    0.6316    2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3434    1.4812    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7942    2.3623    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9018    2.8766   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2374   -0.0686    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 21  2  0  0  0  0
-  4 25  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 19  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830892
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-10
-7
-2
-8
-16
-11
-18
-6
-14
-12
-17
-5
-4
-9
-3
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.19
-10 0.3
-12 0.37
-13 0.37
-14 0.41
-15 0.19
-16 -0.14
-17 0.57
-18 0.09
-19 0.41
-2 -0.57
-20 0.14
-21 0.47
-22 0.06
-23 0.03
-24 -0.05
-25 0.71
-3 -0.57
-33 0.37
-37 0.4
-4 -0.65
-41 0.15
-42 0.5
-5 -0.57
-6 -0.84
-7 -0.73
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 4 5 25 anion
-3 8 9 19 cation
-5 6 10 11 12 13 rings
-6 8 14 15 16 18 19 rings
-6 9 18 19 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-44
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.4152
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113904887749000448
-10319926 262 18408595973373121642
-10366900 7 12103847864875879494
-10411042 1 17760092117814434235
-10692045 39 18266164055889744770
-11112241 14 16843583097964097752
-12035758 1 18336275612776984649
-12236239 1 18059858316634339597
-12403259 415 18263081020320210108
-12616971 3 16877947169573991950
-12838862 33 18261944194897521133
-13140716 1 18116720809799280365
-13402501 40 18272365399801033176
-13533116 47 18271528577163286542
-13668630 136 12757150164830131384
-13914758 101 15574980750874826407
-14739800 52 18342163428570891664
-14790565 3 18334871502110988469
-15196674 1 18335428941510488591
-173720 79 17676486146462971530
-17980427 23 18261671601369743548
-1813 80 15791728578066212078
-20554085 129 18342160155584187947
-21033648 29 17987784346292554080
-21130935 74 18341052921885457171
-21150785 3 15841547492253132717
-21424621 283 18200882768776782073
-21792934 111 18042400227996029193
-21859007 373 17315055676476179148
-22224240 67 18408888413242862185
-23402539 116 18409167736077123423
-23559900 14 18338811035251709534
-2916195 48 18272929423042298752
-335352 9 18262246520943695039
-34797466 226 16917074355952947357
-34934 24 18411698785642092422
-350125 39 18044943372114693991
-3545911 37 18411985750161578700
-3680242 22 18187930530085345664
-4073 2 18260837037906458242
-4093350 32 17418100870948957236
-4340502 62 18410011014118819342
-465052 167 11458433422706276408
-495365 180 17917707977444550870
-5104073 3 18334582295760505371
-5385378 56 18335985255644518210
-5969126 39 18055909042682852479
-59755656 215 18337119964661309894
-86090 222 13623802771091148472
-9981440 41 18260270750230815523
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.81
-15.63
-2.4
-1.07
-8.39
-1.09
--0.34
--9.63
--4.33
--1.32
--0.43
-1.75
--0.26
-1.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1009.216
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975212.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975212.sdf
deleted file mode 100644
index 5b6990553c1433a00be26aa62c954590f55d86bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975212.sdf
+++ /dev/null
@@ -1,215 +0,0 @@
-15314692
-  -OEChem-10052115183D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    1.8847    2.4820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5213    0.3796   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5811   -1.8553    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2453   -2.2677    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0747    0.8219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1095    0.0195    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4476    0.3828    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2468    0.8167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2025    2.1716   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3239   -1.3626    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1066    0.1719   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1069    0.1725    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4353   -0.2526   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4355   -0.2522    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0997   -0.4647   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5913   -0.9635   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4943    2.9993   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6024    0.3315   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6028    0.3325    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9525   -0.4186   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9530   -0.4179    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1342   -0.7955   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5907   -1.3843   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4526   -3.2578   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7154   -1.9659   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  8  2  0  0  0  0
-  2 16  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  9 17  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15314692
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 0.41
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.47
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.4
-25 0.4
-3 -0.62
-4 -0.9
-5 -0.05
-7 0.05
-8 0.3
-9 -0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 cation
-1 4 donor
-3 2 3 16 cation
-5 1 5 6 8 9 rings
-6 2 3 6 8 10 16 rings
-6 7 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00E9AF0400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.7215
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.601
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18410576192896607552
-10967382 1 18410855507758060324
-11471102 20 18409727378399207317
-11471102 22 18335993024865550417
-12236239 1 17703792535351115817
-12553582 1 18340209587723621686
-13140716 1 18194679504666737784
-13296908 3 18335417928850045901
-13862211 1 18410570665965073354
-14251717 144 18411416232707347831
-15219456 202 18040996288843433829
-15375462 189 18131915970327120993
-16945 1 18410856585789622340
-1813 80 18058185946426486196
-18175812 5 17749107841721743085
-18186145 218 18343023340820925853
-19049666 15 17896027776723250461
-19422 9 17846218894883269423
-200 152 18272926133724805141
-20201158 50 18187365415468322523
-20279233 1 17822008718286569963
-20361792 2 18342452608529078637
-204376 136 18050002495977027976
-20645477 70 18409439311069573791
-20871998 22 18127701439284219934
-21061003 4 18336552637803514233
-21639500 275 18339635767086706877
-21730867 7 18334295396055086477
-22112679 90 17274825787451514953
-221490 88 18263930010558204979
-22445834 79 18202287987428113433
-2255824 54 18270402814341943484
-232386 152 16702014314213994413
-2334 1 17834113426564810536
-23388829 49 18272370845355035217
-23402539 116 18341890732787031526
-23419403 2 14931469537035631683
-23559900 14 16805597049903893114
-23728640 28 15958075551252149563
-2748010 2 18195237815981645660
-350125 39 17544483410591897200
-474 4 17629185298102481408
-581208 293 18412539950776150336
-77492 1 17703793647631724357
-81228 2 17761207718035558544
-8272917 22 18341621399777558869
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-318.18
-6.49
-2.1
-0.98
-2.49
-0.33
-0
--1.42
-0
--2.01
-0
-1.04
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-700.024
-
-> <PUBCHEM_SHAPE_VOLUME>
-173.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975233.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975233.sdf
deleted file mode 100644
index 41d1136e095b4cf24e56f353f94f106aa4d304a7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975233.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-49830696
-  -OEChem-10052115183D
-
- 34 35  0     0  0  0  0  0  0999 V2000
-   -4.2461    3.2214   -0.2072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1404   -2.5269    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1925    1.2931   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0142   -0.7042    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2932   -0.7618    0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9859    0.9122   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9308   -1.1013    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7910    0.7139   -0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3433   -0.2748    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3891   -1.1926    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9878    0.6121    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7113   -0.7491    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6197    1.0863   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9419    1.5299   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4175    1.0470    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1657    0.0722    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6570   -0.3885    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0358   -3.2817   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6123   -1.3775    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3046    1.1883   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2598    0.1994   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6541    0.4828   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5188   -1.4731    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8593    1.8493   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8830   -1.7076    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6303    1.7219    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6486    1.5506   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1043    0.1979    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1157   -1.7584    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7946   -4.3152   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2387   -2.8888   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9879   -3.2716   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3614   -2.4271    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5579    2.2374   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 22  3  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 24  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830696
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-17
-24
-22
-9
-20
-3
-14
-16
-4
-23
-8
-19
-6
-13
-2
-15
-10
-7
-21
-12
-18
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.08
-11 -0.14
-12 -0.15
-13 -0.15
-14 0.18
-15 0.14
-16 0.69
-17 0.43
-18 0.28
-19 0.16
-2 -0.36
-20 0.16
-21 0.38
-22 0.48
-23 0.15
-24 0.15
-25 0.37
-29 0.37
-3 -0.57
-33 0.15
-34 0.15
-4 -0.55
-5 -0.55
-6 -0.62
-7 -0.62
-8 -0.56
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-1 8 acceptor
-6 6 7 17 19 20 21 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.3574
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.646
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 16845570894385192571
-10411042 1 17978229689016376627
-10595046 47 18335139838676810070
-10968037 39 18410573989963435125
-11315181 36 18114183059848199221
-11524674 6 17131833179024992799
-11719270 70 18201434741374406854
-12091667 2 18261114101561008530
-12107183 9 17758389673854053938
-12236239 1 17967532367587881426
-12390115 104 18199479757880895889
-12616971 3 16877948265054467990
-13073987 5 18260549970048326362
-13167823 11 18334856121411056210
-14251764 18 18335137591923617696
-14341114 176 18410862031771003094
-14508225 48 18125987503284968863
-14933364 13 18410858754996033160
-15042514 8 18336833104381126635
-15183329 4 18411135814181984880
-15250474 111 18336249215671444330
-17093844 174 18412260670648885130
-17844677 252 18338524130945732208
-20281389 69 18334011666732709624
-20645477 56 18411700968054690697
-20681677 155 18334011692270307811
-21065198 57 18411698794263318136
-21236236 1 18411418453342979671
-21267235 1 18336269058878560019
-21709351 56 18261950851474143156
-23402539 116 18333729152394700542
-23559900 14 18271801358572205056
-23622692 118 18127685148774310599
-300161 21 18409163307707293522
-3004659 81 18334860464335064394
-335352 9 18410853270686884333
-34797466 226 17918000490128379732
-3545911 37 18412263930407925072
-4073 2 18041005072457970466
-4214541 1 18410293614129158569
-4325135 7 18333452045378631132
-445580 37 18410867546868259724
-5104073 3 18261393304188673480
-542803 24 17675927603356856086
-59755656 215 18271250426591334230
-59755656 520 16877942758537370146
-6327066 14 18116988876658999773
-67856867 119 18261678198281682780
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.98
-17.67
-2.62
-0.64
-22.92
-0.72
-0.03
--5.47
-0.24
--4.43
-0.46
--0.19
-0.11
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-879.709
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975256.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975256.sdf
deleted file mode 100644
index b8c0039a8cff9e1f3db1b000caa996e931966791..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975256.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-2044508
-  -OEChem-10052115183D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    2.1972    2.3271    1.4332 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9310   -1.6459   -0.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7324   -0.0695   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0913    1.4606   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3691   -0.9615    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6900   -2.1198    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3963   -1.8184    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3743    0.2536   -0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1299   -0.5934    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9229   -1.4527   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3527   -3.2695    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3587   -0.0230    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5308    0.1083   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9343    1.4684   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2822   -0.4560    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7745   -0.9241   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1597    2.2528   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9820    0.2142    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6901   -1.9562   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5538    3.5762   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6143    3.7529    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7425   -0.4440   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3331   -0.8735    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2121    0.8206   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6367    0.8241   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1574   -0.4511   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0496    1.9026   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7813    4.3588   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8836    4.6509    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0717   -1.6073    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0549   -4.0028    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3911   -3.5952    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1430   -1.9640    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6020    1.7147   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2486    1.7167   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1994   -0.7383   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 19  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 23  2  3  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 27  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 35  1  0  0  0  0
- 26 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2044508
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-34
-41
-5
-33
-13
-19
-29
-14
-37
-8
-20
-36
-30
-12
-27
-7
-42
-2
-35
-18
-32
-24
-38
-43
-25
-28
-17
-21
-11
-6
-23
-31
-40
-22
-44
-16
-26
-9
-15
-10
-46
-3
-39
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.08
-10 -0.41
-11 -0.88
-12 -0.51
-13 -0.15
-14 0.04
-15 0.14
-16 0.21
-17 -0.15
-18 0.72
-19 0.37
-2 -0.08
-20 -0.15
-21 -0.11
-22 -0.05
-23 0.47
-24 -0.15
-25 -0.15
-26 -0.11
-27 0.15
-28 0.15
-29 0.15
-3 0.24
-30 0.37
-31 0.4
-32 0.4
-33 0.06
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 0.65
-6 -0.42
-7 -0.23
-8 -0.41
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 11 donor
-1 12 acceptor
-1 4 acceptor
-1 9 donor
-3 10 11 19 cation
-3 5 8 16 cation
-5 1 14 17 20 21 rings
-5 2 22 24 25 26 rings
-5 3 8 10 16 19 rings
-5 5 6 7 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-001F325C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.8767
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.819
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194401327629285295
-10162869 55 18271513287369655671
-10411042 1 18194401096597759142
-11475781 23 14404637442119697081
-11719270 70 18131068208540528079
-12166972 35 18272651229631670761
-12236239 1 18131632283954130903
-12616971 3 17989199378786012189
-12623949 98 17345483570339016254
-13533116 47 18412263969316007265
-13878862 14 18265594611724186701
-14170010 4 18412260653506166400
-14849402 71 18410859901172637177
-15419008 47 17676200256903810653
-15849732 13 17918274242722010046
-15927050 60 17981886655740787222
-17844677 252 18410580583271224745
-18681886 176 18343015592794967099
-20028762 73 18272934899263258135
-20612939 158 18410015463868786593
-21049683 271 18334581243994794420
-21267235 1 18341334388657173150
-21315763 129 18410575068322259229
-21315763 28 18411699899056324279
-23081809 10 18059294366454633093
-23559900 14 18408600379518735923
-24771293 8 18128797811807971368
-249057 25 17989215841506732961
-249057 3 18342738528892250015
-255183 451 18127981797844559238
-3004659 81 18408881841752885057
-3178227 256 18409456877444097275
-335352 9 18409731772303894614
-350125 39 18410293609866262149
-4073 2 18041564762309726435
-46194498 28 17821447975846405068
-5104073 3 18409172147504201059
-67856867 119 18342175600793083313
-9999458 23 18260546757660961998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.18
-18.89
-3.48
-0.79
-41.6
-1.93
--0.07
--5.97
-0.31
--6.55
--0.01
--0.42
-0.51
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1057.711
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975357.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975357.sdf
deleted file mode 100644
index 8cf4ddd67d17a40b2308383ec973b51e58e020ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975357.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-49831038
-  -OEChem-10052115183D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    2.6277    1.5303    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8527   -0.0850   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7734   -0.1759    0.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6625   -1.5221    2.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6821   -0.4673    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6770    0.9545   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6508    0.7586   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8802    2.3293    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5392    1.8966   -2.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7719    3.4608   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7324    3.2589   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7870   -1.0577    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8804   -0.4938    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4154   -1.1149    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3593   -1.8784    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2177   -2.1807   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4912   -0.0897    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5224   -1.7678   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2111   -3.4679   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4065   -2.6231   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8399    0.3238   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7423    2.4268    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6679   -4.3136   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9589   -3.8946   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9085    1.7797    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3132    3.7189    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1096    2.6944   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6587    0.9069   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6832    0.7047   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4470   -0.1972   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1348    2.4769    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8633    2.3757    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2862    1.7603   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5542    1.8602   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7432    3.5132   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9820    4.4188   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5823    4.0517   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7656    3.3473   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8107    0.0519    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9046   -2.7090    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3819    0.8869    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2184   -3.8094   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4198   -2.3254   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3385   -5.3048   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6328   -4.5632   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6867    2.5222    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4055    0.9760    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5758    1.3577    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1189    4.4600    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4461    4.1600    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0025    3.5218    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7726    3.5647   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2146    2.9019   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6409    1.8746   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 43  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831038
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-92
-74
-22
-104
-80
-51
-39
-29
-35
-23
-60
-53
-87
-62
-55
-12
-47
-72
-17
-68
-94
-78
-70
-66
-81
-93
-89
-4
-75
-31
-101
-49
-95
-105
-24
-32
-91
-19
-56
-7
-65
-50
-46
-110
-52
-108
-73
-40
-8
-90
-10
-38
-71
-27
-102
-6
-88
-28
-76
-97
-69
-16
-106
-41
-36
-34
-21
-11
-44
-107
-99
-79
-33
-30
-14
-13
-82
-100
-61
-59
-84
-64
-54
-9
-3
-48
-18
-57
-37
-86
-83
-98
-85
-109
-20
-45
-67
-15
-2
-96
-42
-5
-58
-43
-77
-103
-63
-25
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.43
-12 -0.15
-13 0.04
-15 0.08
-17 -0.3
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.73
-22 0.28
-23 -0.15
-24 -0.15
-3 0.05
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 0.29
-6 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-3 3 4 13 cation
-4 22 25 26 27 hydrophobe
-5 3 4 12 13 15 rings
-5 5 14 16 17 18 rings
-6 16 18 19 20 23 24 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.1851
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.611
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17983602928550498392
-10670039 82 18043269014001984812
-10764073 3 17463665634227992538
-10871710 139 17039521752159598252
-11221954 11 18262232227408350529
-11297750 10 18046660869808496315
-11582403 64 17971442239531793595
-11595378 159 17604991610079993912
-12160290 23 17413008148249511010
-12758862 65 14014960444726642268
-13134695 92 17837212575933989206
-13583140 156 17750216149590234762
-13642711 20 18128837273576974006
-13911987 19 18199754811100705777
-14400156 96 17763513609442818105
-14468879 13 18334568049606977009
-14932701 244 16125541591504511504
-15775530 1 18262813856185163355
-17974551 9 17241313669247386826
-17980427 23 17687140306830536995
-20567600 299 18125996075338253180
-21033648 144 17841143665612097744
-21033648 29 18271521000656678912
-21860390 5 17979905021785352838
-22182313 1 18336276664532294710
-2260408 40 17836130897854517243
-23557571 272 17895212008036502627
-23559900 14 18195806258723504466
-238 59 18271231717159859271
-25019877 29 16911468130804930903
-26353 1 17123399675821329958
-3187 122 17750803331907811097
-376196 1 18117251723650098325
-46194498 28 18197208158151496759
-469060 322 18051971712896991719
-5252454 2 18054801842978655320
-550186 7 17896615066319375690
-59025328 239 17051303615924644775
-621550 34 18338815484589914635
-633830 44 17488766552259845402
-6608658 132 16966607651733845868
-7226269 152 17252587876816970258
-7399639 24 18337966670134679747
-9862522 239 18266173018816058226
-9925002 15 17258508162768856391
-9981440 41 18267281236289977857
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-8.67
-5.8
-1.94
-1.44
-1.29
--0.01
--8.91
--0.02
-2.95
-2.05
--2.01
-0.12
-4.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1143.811
-
-> <PUBCHEM_SHAPE_VOLUME>
-294
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL197538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL197538.sdf
deleted file mode 100644
index 9ab9977be031a428a3ddbccbe66e0d9f3ac44999..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL197538.sdf
+++ /dev/null
@@ -1,441 +0,0 @@
-44143344
-  -OEChem-10052115183D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    3.4778    3.3352   -1.2964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.2736    3.2899    1.6609 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0534   -0.5192   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8832   -2.3579   -0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5362   -3.7940   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7641   -3.4431    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1631    1.2047   -0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7704   -0.3962    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3733    4.0406   -0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8293   -2.2217    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7793   -1.0867   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5722   -2.7892    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1858   -1.7589    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1605   -0.6516   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7512   -3.3662   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6050   -2.9363   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4825   -0.7169   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4124   -1.5972   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3760    0.6553   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7106   -1.2015    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7762   -2.5622    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4622    1.4924   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6262    0.9218    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0359    1.7334   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0373    2.2146   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0111    1.7787    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4130    2.8989   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1573    2.7413   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1309    2.3052    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2040    2.7866    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9588   -3.1824    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4516   -1.4944    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3689   -0.3160   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1278   -1.1696   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6968   -3.5892    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0560   -1.9759    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8733   -1.5984    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6394   -2.5051   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5780   -1.3629   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0965    0.3207   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6527   -2.7130   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2693   -4.2578   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6769   -4.7725   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4765   -1.2079   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6924   -3.0112    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1106    1.1984   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5153    1.5160    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0004    2.1778   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8099    1.4102    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1681    2.3401    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 27  3  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44143344
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-67
-39
-162
-79
-108
-81
-37
-159
-99
-83
-57
-87
-104
-122
-123
-54
-107
-42
-134
-116
-115
-22
-34
-101
-112
-64
-16
-19
-6
-135
-127
-130
-46
-88
-62
-111
-47
-153
-90
-33
-117
-133
-49
-11
-155
-80
-52
-18
-114
-85
-84
-165
-5
-59
-75
-2
-120
-151
-92
-93
-109
-138
-157
-45
-152
-61
-77
-66
-132
-58
-10
-168
-73
-164
-105
-100
-163
-98
-8
-3
-20
-70
-148
-160
-103
-119
-13
-145
-144
-48
-150
-53
-15
-171
-1
-23
-27
-124
-36
-50
-118
-161
-38
-40
-44
-32
-154
-143
-56
-82
-28
-65
-121
-129
-9
-141
-140
-74
-110
-139
-63
-51
-125
-71
-69
-166
-24
-137
-29
-96
-26
-25
-170
-113
-31
-55
-91
-89
-60
-30
-76
-158
-35
-156
-167
-21
-106
-149
-97
-7
-102
-43
-169
-128
-86
-136
-142
-68
-131
-94
-146
-12
-17
-126
-78
-95
-72
-41
-147
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.27
-11 0.27
-12 0.27
-13 0.28
-14 0.28
-15 0.37
-16 0.41
-18 -0.15
-19 0.1
-2 -0.19
-20 0.31
-21 0.16
-22 0.07
-23 0.16
-24 0.1
-25 -0.15
-26 -0.15
-27 0.48
-28 0.18
-29 -0.15
-3 -0.56
-30 0.19
-4 -0.81
-43 0.4
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.87
-50 0.15
-6 -0.62
-7 -0.6
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-3 5 6 16 cation
-6 24 25 26 28 29 30 rings
-6 3 4 10 11 13 14 rings
-6 6 16 17 18 20 21 rings
-6 8 17 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A192F000000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.1197
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18122340452748409965
-1100329 8 18412267224610943770
-11112241 14 16915347074983619936
-11513181 2 17986397908963599822
-12422481 6 18054195960906294072
-12788726 201 17771626746255340624
-13122387 1 18411138013395293618
-13140716 1 18339084890824593755
-13402501 40 18267582420655513482
-13583140 156 17915733369797649496
-1361 2 14949835423206520948
-13617811 41 17973728266472598101
-13726171 33 18337961086824816896
-14117953 113 17760084021657565574
-144659 178 17758969503203632484
-14725015 67 18408601483146652059
-14790565 3 17618225001156361281
-19591789 44 18338802324514414911
-20600515 1 18196660583954356180
-20642791 178 18262812743509344756
-20715895 44 17323510796350475405
-20764821 26 18338230591221069494
-20905425 154 17981897650635746446
-22113638 7 18339072671299680542
-23559900 14 18409725188261831157
-338550 245 18191307289651238148
-350125 39 18337677408804182841
-3680242 22 18264215720662735634
-56638632 10 17985552144030038665
-5776283 40 17328323835951552676
-6433294 58 18410860983825421726
-6823239 73 18341608235581497410
-9543594 6 18338516473129436450
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-576.23
-9.47
-5.92
-1.21
-1.58
-0.18
-0.24
--0.82
-0.33
-0.65
--0.03
-1.01
-0.76
-0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1241.526
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975418.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975418.sdf
deleted file mode 100644
index 04bced98c6bfb2b9532ac2cc2be7606bf49db56d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975418.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-25164882
-  -OEChem-10052115183D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-   -1.6562   -1.4285   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3273   -2.1784   -1.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0274   -2.0087   -1.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6269    0.7714   -0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4923    2.0997   -0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5398    0.1879    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0386   -0.3037    2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4309   -0.0911    2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5793   -0.7595    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4458   -1.1427   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0138   -1.4031    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8151   -0.7160   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7709   -0.1643   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1197    0.6465   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8216   -1.6632   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4643    1.0431   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4468    0.0791   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1647   -1.2840   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3432    0.6569    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8978    0.1607   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1754    2.2611   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0426    1.8027    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5971    1.3066   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1695    2.1276   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7298    1.2291    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3630   -1.3302    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5623    0.4022    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8952    0.7578    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0566   -0.9743    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9946   -1.5254    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5338   -2.2849   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3443    1.3909   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5754   -2.7200   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9478   -2.0180    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2517    0.4165    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4667   -0.4711   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7866    3.2597   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5585    0.3972    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4881    2.4420    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6978    1.5588   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7143    3.0196   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  3  2  0  0  0  0
-  3 10  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164882
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-17
-10
-11
-19
-21
-9
-14
-5
-16
-2
-12
-20
-3
-13
-15
-7
-18
-4
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 0.31
-10 0.17
-11 0.4
-12 0.05
-13 -0.14
-14 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.42
-20 -0.15
-21 0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.1
-26 0.1
-27 0.1
-28 0.1
-29 0.1
-3 -0.23
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-5 -0.71
-6 -0.01
-7 -0.2
-8 -0.2
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 donor
-1 5 acceptor
-5 1 2 3 9 10 rings
-5 4 5 16 17 21 rings
-6 12 14 15 16 17 18 rings
-6 13 19 20 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FFC5200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.816
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.539
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17098311148616878933
-10366900 7 15554456210459013710
-10692045 39 17095788937899380720
-11961588 58 18261939805097806479
-12293681 160 17275108322915948058
-12553582 1 16056886844484549083
-12788726 201 17059508330625718993
-12969540 114 17060054882256729806
-13103583 49 12107793956648172781
-13149001 5 16557887070091384447
-13544653 18 10375866394453680159
-13583140 156 18261968443196308346
-13690498 29 17272562000020338047
-13911987 19 17489313018150046127
-14713325 29 18338804536807921563
-14739800 52 17386552562824224961
-15188451 53 15213594450553355337
-15209294 21 16732698346550378283
-15238133 3 17313111851988392716
-16752209 62 17060627663685898906
-17349148 13 17275111604634659654
-17357779 13 15339124558502650906
-17959699 21 18413389856258553848
-18222031 100 14405182859198833986
-20511986 3 18272639174217334466
-20715895 44 18269837510619765401
-20832881 197 17315348133995878554
-21304253 335 18334863818024028252
-21304303 64 18271818933984932705
-21475661 188 17676203572059399933
-22393880 68 16415180275133216141
-22950370 63 8142078775812115423
-23402539 116 16415489250458326042
-23559900 14 17846221008298070086
-244849 19 17678200242199453186
-2838139 119 18335977601659498885
-2916195 48 17894349986198110321
-314194 84 8358243848464903605
-3633792 109 17916588627262283070
-392239 28 16661227935146564457
-394222 165 18339359660708970450
-5104073 3 18186238433129689874
-6913067 236 14045741483272311580
-7226269 152 17603584127711715852
-79837 15 15792028808484395913
-999808 66 12180381541303637864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-469
-12.24
-2.25
-1.86
-1.48
-0.64
-1.42
-9.2
--2.33
-0.42
--0.62
--1.45
--0.49
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.734
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975490.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975490.sdf
deleted file mode 100644
index 71e6800d439c738b69a8959e54eb92f4faf5420c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975490.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-49830539
-  -OEChem-10052115183D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-    4.8640    1.5600   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2452   -3.7714   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8215    0.6156    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9785   -3.9289    0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4927    0.3587    1.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8147    0.2424   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7385    4.2062    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4954   -1.6948    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9311   -0.4336    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8396   -1.8588   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8705   -3.0140    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1538   -3.2893   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5423   -0.2304    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7440    0.6580   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6638   -0.7991   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0980    0.4766   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4344   -0.2488   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1786   -0.0167    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2555    1.4769   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1380    0.1605    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7745   -0.0533   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1615    0.1788    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7822    2.8771   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2674    2.8568    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6724    0.3940    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7891    0.6019    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1694    0.3733   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1562    0.7806    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9562    0.3137   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9267    0.7186   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3410    0.4896   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5330   -3.0976    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0747   -3.2714   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9037   -4.9340    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3350    1.6671   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6937   -0.9874   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1672   -0.4149   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9274    0.0000    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4384    0.8619    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7819    1.0430   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4947   -0.0767   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4300    0.3441    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5989    3.5157   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2035    3.3204    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6260    0.5030    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4420    2.2252    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8450    2.4393   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7417    4.1832    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6077    4.7975   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5992    0.9570    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5131    0.1370   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0039    0.8508   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9712    0.4475   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 25  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 48  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 36  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830539
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-39
-23
-60
-45
-26
-35
-3
-49
-47
-12
-61
-31
-2
-56
-14
-21
-40
-4
-42
-27
-41
-46
-52
-48
-17
-34
-20
-59
-6
-58
-19
-10
-28
-51
-32
-8
-13
-18
-36
-33
-25
-54
-16
-53
-24
-38
-43
-62
-5
-15
-37
-57
-22
-29
-55
-50
-9
-44
-11
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 0.09
-11 0.44
-12 0.54
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 0.28
-2 -0.57
-20 0.1
-21 -0.15
-22 -0.15
-24 0.27
-25 0.56
-26 0.14
-27 0.23
-28 -0.15
-29 -0.15
-3 -0.28
-30 -0.15
-31 -0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.73
-41 0.15
-42 0.15
-45 0.4
-48 0.36
-49 0.36
-5 -0.58
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.57
-7 -0.99
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 7 cation
-1 7 donor
-3 5 6 25 cation
-5 3 6 25 26 27 rings
-5 4 8 10 11 12 rings
-6 13 17 18 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 8 9 10 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.7318
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18059855022742797415
-10411042 1 17905049154451831094
-10595046 47 18342742862825338673
-10835480 77 18334861636291105921
-11135609 187 18411136973791454234
-11135609 201 18337102462912353096
-11181472 205 17986403183452307977
-11297750 10 17605830314846878462
-11456790 92 13262396657330802581
-11475781 23 17168146719754055171
-11607047 191 18041837429041398288
-11607047 74 17275095138590039602
-11638347 137 10159692509251076957
-12144603 126 17917720076488879873
-12236239 1 17917150481482280579
-12838862 33 18340481275161520072
-13008946 282 18340193138669220720
-13150687 139 17988094365616321126
-13533116 47 18271525299549280379
-14117953 113 18336557105556693428
-14415360 78 18124869316850089892
-14675020 138 16153425043508333920
-15183329 4 18115590327885260011
-15276724 80 18339643344016094501
-1577012 14 17989211413400679657
-15890870 6 18339646767500934312
-18681886 176 16056880259999082232
-20157964 124 18335424547442258142
-20554085 129 16515404070976547456
-21150785 3 17632579366001090533
-21344244 78 18128806444739761578
-23081809 10 18060141990713420803
-23516275 100 17313105301889915845
-23522609 53 17630912446539279201
-23528521 120 18187354460204314629
-23559900 14 18410854383003948713
-24771750 20 17463433929243170485
-34797466 226 18041282084989572499
-3633792 109 18336266717910159867
-4073 2 18334581269617060915
-4098825 35 18265332795202893533
-4149490 64 18333736809868430410
-4403749 210 18119817056561350922
-44249763 50 17240485832103781179
-4516262 110 18341048601533213132
-57527293 21 15937258970761427918
-57634706 306 18267868470553376328
-6058803 2 17556880026126784474
-6327066 14 18265338486013546236
-6700243 42 16414095000995816977
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-600.43
-27.22
-3.55
-1.42
-26.01
-1.64
-0.21
--22.93
--8.22
--14.65
--0.2
-2.6
--0.22
-0.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1335.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975500.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975500.sdf
deleted file mode 100644
index 3020c6809fc52ecb8441f905f4e8f0d4d128cd46..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975500.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-9981692
-  -OEChem-10052115183D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -0.2250   -4.1457   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8079    2.7608    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7955   -1.1847    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7695    1.8088   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0088    0.4175   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3466    0.1392    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1656   -2.4782    0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9802    1.0340    1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8063    1.6401   -1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4020   -0.7193    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0244   -0.0273    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3186   -2.0939   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7167   -1.2275    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8343   -0.8098   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6773   -0.1015    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0972   -2.9359   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1125   -1.2409    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5080   -2.7999   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8181   -0.0825    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7619    1.1396    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7481   -2.1693   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1080   -0.1308   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1381    1.1172    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2537   -0.1338    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3525    1.0019    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0928   -0.6086   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4140    1.1341    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5812    1.6563    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1525    0.7691   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3214    0.0459   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5657    1.1782   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7584    1.3897   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7496    3.1839    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5990    2.4733   -3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6435    1.1044    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7163    0.9790    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8518   -3.2307    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6543   -2.1833    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4978   -3.8740   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2480    2.0964    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6130   -2.7888   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6238    2.0493    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5885    1.3262    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9371   -1.4689   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6316    2.1686    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7345    0.4785    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5113    1.8510    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9313   -0.2648   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2327    0.8555    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0777   -0.3330   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3527    2.4887   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3239    1.3384   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0993    4.0809    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5303    2.4366    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8595    3.4765    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9488    2.1210   -3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1511    3.3552   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5701    2.7398   -3.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 28  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 31  1  0  0  0  0
-  4 52  1  0  0  0  0
-  5 32  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 36  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 42  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 50  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9981692
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-49
-39
-36
-21
-51
-30
-38
-43
-47
-50
-41
-7
-54
-44
-40
-59
-26
-4
-17
-48
-19
-18
-34
-53
-31
-28
-9
-46
-3
-24
-15
-58
-5
-35
-52
-16
-45
-22
-32
-6
-60
-25
-33
-42
-11
-10
-23
-27
-20
-55
-29
-2
-13
-8
-14
-56
-57
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 0.1
-11 0.1
-12 0.09
-13 0.12
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.36
-20 -0.15
-21 -0.15
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 0.3
-28 0.08
-29 0.3
-3 -0.57
-30 -0.15
-31 0.08
-32 0.57
-33 0.28
-34 0.06
-35 0.4
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.53
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-47 0.37
-5 -0.57
-50 0.15
-51 0.37
-52 0.45
-6 -0.6
-7 -0.55
-8 -0.73
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-6 10 12 14 15 18 21 rings
-6 11 13 17 19 20 23 rings
-6 22 25 26 28 30 31 rings
-7 6 7 10 11 12 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-130
-
-> <PUBCHEM_CONFORMER_ID>
-00984EFC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-131.0972
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.063
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186799171765556851
-10533779 47 14057261110386042632
-10595046 47 18058436640095532191
-10816530 90 18334580153162596588
-10906281 52 18334583429436744195
-10951579 204 17845669057671874664
-11386260 185 16917062313392697008
-11475781 23 18060420240327999320
-1200032 147 18334295348905788794
-12013929 112 18337687338942509238
-12133447 93 18060422374025640056
-13248334 5 17981602668172629711
-13627175 23 18113902662544607869
-13782708 43 12391515269356791946
-14251757 52 17967254204452877948
-14294032 229 18334856070251815492
-14931854 50 17704352160836294393
-15064981 113 16845299370800220884
-15064981 194 18263648535966356259
-15183329 4 18342737425027333816
-15198563 99 17203342091545219248
-15276724 80 17603859009966160956
-15461852 350 17846207904531548591
-1577012 14 18410844477944765635
-15840311 113 17748826307011428310
-16728433 281 17559970826538858289
-16993427 108 10807943626378413854
-21033648 144 18337095767495896871
-21298829 104 18342453725336672297
-21792965 106 18043528305588961437
-23522609 53 18187656816320468324
-23559900 14 17916294125538819058
-23569914 152 16555112761931334636
-23576562 1 18194960966141498157
-23729398 52 18053953848420062727
-2747138 104 12179836204699425518
-335352 9 18342165691702177235
-3418910 222 18410580596151163865
-3633792 109 14979966860744441694
-3711267 37 18260552242487900972
-397830 11 15357989991738749073
-3986486 107 17632305558084393684
-4058900 60 18335706022567279483
-4073 2 18334011684192589419
-4093350 32 17095240316036063562
-4169191 19 18260824882953455037
-4258327 124 18041285451858836861
-44426701 97 7997969081606560398
-44880568 143 17489307524824013216
-4516262 110 18267857295548995333
-5265222 85 18197218272710041198
-5758199 1 18413101745747268731
-5911458 16 18113904879196061004
-59682541 52 16845578591425308694
-6328613 192 18335139821191018268
-9953998 17 13767924616344693141
-9962374 69 11026097763491107305
-9980921 221 17559977470526087233
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-650.43
-26.43
-3.33
-1.8
-5.36
-1.49
-1.03
--23.16
-7.47
--3.11
-0
-3.56
--1.45
--4.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1419.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-349.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975503.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975503.sdf
deleted file mode 100644
index 47e41f1aea9e937fc3efd0ce25be4afa5b7e8174..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975503.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-49830831
-  -OEChem-10052120433D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    4.5614    1.0584   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5466   -0.1380    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1407    1.5820   -0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4304    2.0379   -0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3133    0.7078   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1735   -0.7196    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2571    0.3006   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2495   -0.3494    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5691   -1.9990    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9187   -1.4404    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3422    0.9783   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9684   -2.3780    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0900   -0.8904   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7588    0.5426    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4395   -0.5394   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1084    0.8937    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9487    0.3528   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1497   -2.8057    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9774   -1.6643    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2185   -3.4240    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7109   -1.5833   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1200    0.9701    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6235    3.0228   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0841   -0.9668   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4936    1.5890    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9230    0.3160   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6831    1.3546    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830831
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-10 -0.04
-11 0.69
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.1
-18 0.15
-19 0.15
-2 -0.23
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.15
-25 0.15
-26 0.4
-27 0.4
-3 -0.51
-4 -0.37
-5 -0.9
-6 -0.01
-7 0.5
-8 0.03
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-5 2 3 4 7 11 rings
-6 2 6 7 9 10 12 rings
-6 8 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BAF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.57
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.638
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10980938 120 18409449159218612570
-11471102 20 18408040689107842838
-11578080 2 17627189478339598713
-11796584 16 15267074622538968876
-12236239 1 18131349696227241855
-12346645 6 18410012117914988326
-12644460 14 18187363199455212626
-13009979 54 17701262408392544514
-13380535 76 18335984263501778426
-13538477 17 17917419943678011967
-13760787 19 18272647965783508135
-14144814 61 18412545388220519371
-14251717 144 18409727335507647490
-14897335 6 18412262856486765986
-15342168 16 18042132105618812373
-15442244 35 18124597483303760266
-15536298 74 18272652320706149262
-15669948 3 17632568375416962439
-15775835 57 18342460356634236717
-16945 1 18335139765435792082
-1813 80 17910119010450429438
-18186145 218 18410011026624166623
-19862831 5 17846221076473525981
-200 152 18272083920597316007
-20279233 1 16950284000984548115
-20559304 39 18272087145595639466
-20612939 158 18409170974403245646
-20645476 183 18201996664344854407
-20645477 70 18338796715297942319
-21267235 1 18341902831214311439
-21524375 3 18338799030353568142
-21639500 275 18336253617716445167
-2255824 54 18337673014404019946
-22854114 111 18409168800859526355
-23048698 100 18340769252190436051
-231179 274 17894623764661706132
-23402539 116 17988638640102775860
-23402655 69 18342455924417988797
-23557571 272 15983674827556548619
-23598291 2 18057896735807629483
-25 1 18334856147228046774
-2748010 2 17976269255029128898
-3071541 37 18261116266382852606
-3545911 37 18410295830601165715
-474 4 18335703874740155033
-5104073 3 18410012126621111243
-57096353 35 18201710795373740415
-633830 44 18340771549982174060
-7364860 26 18343023242348011774
-77492 1 18131628954942980915
-8272917 22 18410858715945747271
-84936 182 18201433748345255944
-9981440 41 17622991809517325304
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-324.06
-8.09
-1.98
-0.84
-4.38
-0.45
-0.02
--2.61
--0.49
--1.97
-0.05
-0.55
-0.02
--0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-722.719
-
-> <PUBCHEM_SHAPE_VOLUME>
-172.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975534.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975534.sdf
deleted file mode 100644
index fcebf9fe64dc28cfa9c82cdffb47c26f1b6c3d9a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975534.sdf
+++ /dev/null
@@ -1,422 +0,0 @@
-49830925
-  -OEChem-10052115183D
-
- 32 33  0     1  0  0  0  0  0999 V2000
-    3.3818    2.9464   -0.5116 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5031    2.1117   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2116    0.5320    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0107    0.6662    0.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5426   -1.6798    0.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3850   -1.8765   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8790   -2.1194    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4372   -0.4070   -0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3841    0.7202   -0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4744    0.5661    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7830    0.1176   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.8577   -0.3859    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8171   -1.4142   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1039    0.1242    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6523    1.8386    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9651    1.5332   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1327   -0.8013   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6170   -2.4721    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9188    0.2680   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5812   -0.4070    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6282    1.3568    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4956    0.5352   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1820   -1.8560    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8351   -1.7673   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1337    2.7873    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8851    2.5593    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3119    1.4987    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4775   -2.8903   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0054   -1.4987   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4466   -3.5354    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1510   -1.1139   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6598    0.5695   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 25  1  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830925
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-198
-170
-163
-78
-32
-184
-85
-109
-119
-131
-73
-174
-59
-162
-169
-128
-72
-44
-104
-193
-107
-190
-129
-168
-33
-90
-181
-122
-195
-146
-188
-176
-177
-137
-83
-57
-164
-191
-135
-43
-7
-26
-187
-157
-12
-185
-93
-167
-77
-9
-160
-71
-124
-194
-37
-199
-24
-133
-196
-189
-11
-16
-178
-103
-148
-134
-92
-28
-111
-125
-161
-147
-76
-91
-45
-84
-97
-126
-5
-150
-114
-140
-115
-136
-98
-69
-68
-105
-132
-171
-120
-20
-51
-47
-34
-17
-192
-118
-35
-166
-96
-99
-117
-179
-144
-8
-55
-110
-41
-67
-112
-87
-63
-18
-89
-19
-49
-158
-101
-42
-64
-152
-127
-182
-173
-113
-143
-61
-172
-154
-38
-149
-14
-15
-54
-62
-130
-142
-36
-56
-40
-116
-183
-88
-13
-30
-123
-66
-156
-4
-102
-180
-145
-74
-1
-80
-186
-23
-29
-65
-21
-27
-82
-175
-53
-201
-108
-31
-81
-2
-60
-121
-79
-100
-48
-10
-22
-155
-46
-159
-106
-70
-94
-50
-75
-6
-25
-52
-165
-95
-197
-138
-153
-58
-200
-151
-39
-86
-141
-139
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.03
-10 0.26
-11 0.28
-12 0.11
-13 0.27
-15 -0.3
-16 0.03
-17 0.41
-18 0.47
-2 -0.68
-25 0.15
-26 0.4
-27 0.4
-28 0.36
-29 0.36
-3 -0.68
-30 0.15
-31 0.4
-32 0.4
-4 0.05
-5 -0.57
-6 -0.99
-7 -0.62
-8 -0.9
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 hydrophobe
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 6 cation
-1 6 donor
-1 8 cation
-1 8 donor
-3 4 5 12 cation
-3 5 7 18 cation
-5 4 12 14 15 16 rings
-6 5 7 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0D00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-32.4805
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.251
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18343584045013074495
-11578080 2 17773007809847966537
-11759241 127 17969496181344496333
-11806522 49 18413107256100573488
-12553582 1 18339919312406361811
-13380535 76 18191585470250850208
-13583140 156 16299495266227294416
-13760787 19 18201726201553507381
-14576447 43 18341325660513403470
-15238133 3 16988297373874460281
-15375462 189 18411703145271066987
-16945 1 18336841788324561512
-18186145 218 18411983563532880668
-19422 9 18202003265540509997
-20281475 54 18343581871743525417
-20645477 70 18336256895219616605
-21524375 3 17972031702714134328
-21634736 98 18413106169199761974
-221490 88 18336272318004409226
-22182313 1 17975440193334151898
-2255824 54 18410014342686818690
-23402539 116 16878505627218429316
-23402655 69 18335983060715561781
-23419403 2 14422574925748343144
-23559900 14 18339351990207959848
-23598291 2 18272933838632676053
-2748010 2 18119833532045173096
-2871803 45 18336815503082687399
-58051976 100 18410575046636302853
-58051976 378 18265894846606232564
-7364860 26 18410576193197632296
-84936 182 18200878486478519424
-9709674 26 18335707139021042043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-345.72
-8
-3
-0.92
-4.66
-0.08
--0.1
--0.67
--1.47
--2.55
--0.3
-0.62
-0.01
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-706.554
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975647.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975647.sdf
deleted file mode 100644
index 436fff30bcb27dab94773e49d6244229a73865d3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975647.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24859296
-  -OEChem-10052120433D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -5.9538   -0.2459    0.0018 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5442   -1.6336   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0796    0.1938   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6454   -1.7064    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3559    0.5597   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2610   -0.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9146    1.3860    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3660    0.3357   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1816   -0.4136   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5924   -0.3610    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3478    1.7408   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2329   -1.8000   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7686    0.3838    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5393    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7511    1.7807    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4794   -2.3924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3519   -0.4219   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7581    0.3712   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5704    1.4838   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6052   -0.9773    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4174    0.1354    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4322    2.3226   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3935   -2.4749   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1062    1.2063   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5224    3.5461   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6856    2.3339    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5834   -3.4727    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0464    1.5284   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1791    2.4948   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0099   -1.9818    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4975    0.0559    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24859296
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-24
-21
-20
-9
-11
-10
-8
-23
-17
-12
-2
-22
-16
-6
-18
-19
-13
-7
-4
-3
-14
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-10 0.31
-11 -0.15
-12 -0.15
-13 0.19
-14 -0.15
-15 -0.15
-16 0.16
-17 0.69
-18 0.43
-19 0.16
-2 -0.57
-20 0.16
-21 0.16
-22 0.15
-23 0.15
-24 0.37
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-4 -0.62
-5 -0.55
-6 -0.62
-7 -0.62
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 7 acceptor
-6 4 8 9 10 12 16 rings
-6 6 7 18 19 20 21 rings
-6 8 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B52A000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.9616
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18050287270174540963
-10595046 47 18336264647783298302
-10730089 173 18411419505303752281
-11315181 36 18113620113936498708
-11578080 2 13756700741302848361
-12107183 9 17831574280648989314
-12236239 1 17894910724074257368
-12390115 104 18128550284084274913
-12403259 415 18060412547435054104
-12596602 18 17240484744796528056
-13167823 11 18408038529172160498
-13785724 45 17834392316504979178
-14341114 176 18409453591762161508
-14508225 48 18125425657006234895
-14933364 13 18411704292354375820
-15042514 8 18264494065146610851
-15183329 4 18410857634046401378
-15196674 1 18410575098043872460
-15250474 111 18336248112054701362
-17844677 252 18338805606217666576
-1813 80 16660368047980382070
-19489759 90 18342174466341384001
-20281389 69 18335137592251042016
-20645477 56 18410857646525062765
-20645477 70 16916516852608856110
-21033648 29 17845640552094217800
-21065198 57 18339360868163550450
-21236236 1 18413388752626090551
-21267235 1 18336552694023152531
-21279426 13 18197500628022685414
-21315764 268 18408598176079758828
-23402539 116 18412821408646734711
-23536379 177 18409448072945210874
-23559900 14 18342731966176830136
-245318 6 16737782694824773492
-300161 21 18412258454788657930
-3004659 81 18409168780297403898
-335352 9 18410855482273210509
-34797466 226 17846788433527850836
-3545911 37 18411983554963772244
-4073 2 18041565840741994226
-4214541 1 18410575089380214756
-441001 317 18412262830822496257
-474 4 17603872229875217844
-5104073 3 18407757041231096146
-542803 24 18413106165194665524
-559249 180 18337668625200423730
-59755656 215 18341056220810347606
-59755656 520 17095522902908326587
-6327066 14 18044648699458480797
-633830 44 17749108924502011498
-77779 3 18410293631815364942
-9965369 4 18336542716671660362
-9981440 41 18334301946429534779
-9996256 80 18341894099666929607
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-394.12
-15.18
-2.24
-0.59
-16.39
-0.03
-0
--3.92
--0.01
--2.01
-0
--0.01
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-869.826
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975787.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975787.sdf
deleted file mode 100644
index c5d83d3608e2ef08e4515e7f17c287205c169d6c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975787.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-18516214
-  -OEChem-10062121523D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -3.4854    0.6062    0.0361 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6637    0.4292   -2.2084 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9556   -1.9382    0.2248 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6783   -2.1071   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6295    3.4358    0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7347   -3.3232   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9017    0.6509    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3783    1.2359    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0130    1.4988    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5628    0.4146    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3005   -0.7273    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6652   -0.8883    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4420    2.6195    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8632    2.8867    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1698    0.0367   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1019   -0.0025    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3159   -0.7580   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2479   -0.7973    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4212   -2.0974   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8549   -1.1750    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5985   -1.5520    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3968    3.1373    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7013    3.5728    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6413    0.2825    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7885   -1.0524   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6679   -1.1224    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7235   -3.3934    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2473   -4.1983   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516214
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-6
-10
-14
-5
-16
-12
-13
-9
-8
-4
-11
-7
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-11 -0.15
-12 -0.05
-13 0.16
-14 0.16
-15 0.19
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.71
-2 -0.19
-20 0.19
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.19
-4 -0.57
-5 -0.62
-6 -0.8
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 1 7 9 11 12 rings
-6 10 15 16 17 18 20 rings
-6 5 7 8 9 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011A88F600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.6464
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18338797789103212658
-11578080 2 17677587857389038044
-11582403 64 16113667617982119160
-12236239 1 17677624046867336688
-12363563 72 18340487863007745087
-12500047 106 18050561842499912440
-12553582 1 18338527433838834451
-13083527 12 17909244112362685769
-13140716 1 18342177786820946857
-13538477 17 18189055313242811572
-13583140 156 17700667629174723914
-14115302 16 18259983743314764285
-14178342 30 17987532441495678587
-14787075 74 18043807796247913736
-14863182 85 16749595959305864935
-15042514 8 18338803299767364353
-15885798 251 18411702131954099635
-16752209 62 18190167997846527369
-16945 1 18267022765100322281
-17804303 29 18342455920006912129
-18186145 218 11819270001842674976
-19049666 15 17342380679441490012
-19591789 44 17692826887023549257
-20291156 8 18336264630139380955
-20600515 1 18271249317709575756
-20645477 70 17907292509916135711
-20871998 22 18340484594537639465
-21452121 199 18337949116149556120
-21650355 55 18340201899616240793
-21731516 1 18336274538718467321
-22112679 90 17969519112465046204
-23184049 29 18410852196095799001
-232386 152 18408885122522459908
-23366157 5 18044377364345459557
-23402539 116 18198892613886066405
-23419403 2 17466457538621108828
-23557571 272 18058447617108885144
-23559900 14 18126843790756386294
-23598288 3 18043269958498968361
-23728640 28 18192715540259421801
-2748010 2 18268419299866176557
-3084891 72 18267861680125191365
-3091708 16 9207022857691595569
-314173 41 18265337398701187011
-335352 9 18411135823689661397
-3421961 26 18196090177884746683
-463206 1 18262513809723197803
-568465 68 17203607064829374014
-5902787 121 18411418453231891585
-602551 16 18268989791797695378
-7364860 26 17909832372732702457
-77492 1 17605284977894928592
-7970288 3 18410572928759516235
-81228 2 18200602380273907025
-9709674 26 18056199068669826342
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.06
-7.59
-3.34
-1.1
-2.26
-0.76
--0.24
--6.67
-0.28
--3.27
-0.17
-1.16
--0.03
--0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-849.72
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975900.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975900.sdf
deleted file mode 100644
index 49ff8754c1a826d26af80673de8ec7038d632305..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975900.sdf
+++ /dev/null
@@ -1,566 +0,0 @@
-49830881
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    4.3700   -0.9248    1.0681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.8147    0.3834   -1.8581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5849    3.4004    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1630    1.3974   -1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8591    1.0901    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6003   -1.1147   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4061   -4.0564    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8101    1.0635    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5120    0.1725   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1919    2.0845    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5268    2.1999    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2902    1.2310   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3445    1.6521    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5864   -2.1067   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2306    0.6847    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5357    2.2151   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3081    0.2800    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6133    1.8106   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9177   -3.4076    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2599   -1.7795   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4995    0.8430   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8938   -4.3369    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6899   -2.7816   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5362    2.2184    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1740    3.0725    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5974    0.2302    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4441   -1.5068   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0764    0.2476    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8513    2.9678   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7467    2.2594   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9421   -3.6964    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0454   -0.7877   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0996   -5.3650    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7371   -2.5807   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 12  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830881
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-89
-149
-316
-312
-84
-338
-48
-155
-167
-322
-30
-262
-332
-250
-193
-163
-107
-136
-313
-306
-308
-46
-239
-171
-63
-303
-85
-33
-122
-49
-222
-176
-317
-68
-326
-133
-179
-108
-15
-203
-201
-294
-217
-86
-296
-235
-52
-200
-304
-111
-43
-6
-287
-177
-182
-143
-76
-214
-154
-145
-253
-151
-254
-197
-333
-96
-212
-114
-95
-16
-272
-246
-279
-311
-270
-79
-117
-215
-221
-274
-81
-153
-166
-252
-301
-22
-135
-238
-98
-289
-77
-234
-249
-271
-288
-248
-162
-97
-192
-42
-307
-293
-286
-39
-100
-69
-74
-178
-146
-93
-128
-141
-134
-256
-321
-50
-129
-36
-83
-202
-315
-150
-213
-233
-183
-196
-58
-218
-64
-180
-75
-72
-325
-327
-261
-310
-109
-173
-144
-295
-278
-9
-24
-137
-138
-299
-282
-35
-82
-210
-47
-159
-264
-94
-19
-161
-284
-244
-277
-305
-55
-190
-339
-21
-226
-56
-103
-335
-105
-328
-158
-67
-223
-216
-225
-25
-330
-184
-224
-57
-29
-62
-124
-70
-126
-101
-260
-61
-334
-31
-243
-186
-148
-106
-265
-121
-27
-319
-290
-198
-236
-280
-4
-123
-3
-208
-174
-102
-318
-232
-157
-80
-125
-152
-187
-41
-45
-115
-60
-324
-26
-175
-240
-1
-53
-32
-104
-229
-147
-195
-38
-228
-90
-337
-11
-189
-172
-323
-8
-12
-291
-44
-259
-220
-119
-314
-139
-142
-281
-20
-211
-268
-37
-78
-331
-130
-14
-185
-88
-275
-169
-309
-13
-204
-40
-5
-91
-255
-209
-120
-242
-132
-116
-65
-266
-219
-283
-230
-205
-17
-292
-276
-165
-329
-160
-336
-199
-156
-87
-59
-28
-113
-51
-168
-206
-18
-320
-34
-66
-269
-207
-267
-92
-140
-112
-188
-10
-227
-231
-164
-237
-131
-181
-73
-245
-71
-191
-23
-110
-258
-118
-7
-273
-99
-263
-247
-194
-302
-297
-300
-54
-241
-127
-257
-285
-251
-298
-170
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.51
-11 0.64
-12 0.64
-13 -0.14
-14 0.1
-15 -0.15
-16 -0.15
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.18
-22 0.16
-23 0.16
-26 0.4
-27 0.4
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.87
-6 -0.6
-7 -0.62
-8 0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 8 9 11 12 rings
-6 13 15 16 17 18 21 rings
-6 7 14 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.834
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18341345440161829633
-10759866 29 18187932849784182782
-11370993 70 18339348691467347988
-12156800 1 13388975850128828674
-12363563 72 16988849397088578000
-12553582 1 17329141884869665379
-12592029 89 18338806593949381761
-12712778 12 18340752832984352346
-12788726 201 18044376269044305938
-13941206 138 18262818276049707558
-14251740 79 18270701817274952550
-14251751 93 18189069714515711228
-14251757 5 18267040521022248742
-14840074 17 17826494593106559538
-15210252 30 16816009716659911871
-15463212 79 18187086212904007104
-15664445 248 16966327271598462925
-16752209 62 18339350993464394990
-19591789 44 18267579286115312651
-20645476 183 18333732446133326684
-20905425 154 17842270372334073021
-21781051 124 18260831531805662835
-22907989 373 18192720165939284365
-23184049 29 18052815046651618688
-23419403 2 12520818958086289977
-23559900 14 18130793378394844328
-314173 41 17256811624754017970
-340366 18 18114176441166576396
-5282940 2 17908154178437964230
-81228 2 17837764900369863467
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.39
-7.11
-4.92
-1.4
-5.31
-4.97
-0.05
--2.02
-2.56
--4.11
--0.27
-1.03
--0.65
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-965.113
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975903.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975903.sdf
deleted file mode 100644
index 96e267614a454541ef369c1784c4261b3c26e9fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975903.sdf
+++ /dev/null
@@ -1,491 +0,0 @@
-49830632
-  -OEChem-10062121523D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    2.9046    2.2109    0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8957    2.3508    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2370    2.7604    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4331    1.1716    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1044   -2.6090    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7634   -1.2093   -0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0266   -3.5423    0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0766    0.5195   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1638   -1.7162   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0266   -0.3651    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2637    0.0532   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3510   -2.1826   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6124    0.2386   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1070   -1.0897   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4011   -1.2979   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2326    2.9456   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2976   -2.4451    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2609    1.3238    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4609    0.4241   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9646   -2.1358    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7577    2.5947    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9580    1.6951   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3622   -3.3512    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6064    2.7805   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0465    0.8753    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1284    0.0115    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0918    0.7252   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4702   -3.2328   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3827   -3.5832    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3247   -1.6607   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2657    2.4867   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1048    4.0147   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9303    2.7892   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7434   -0.4064   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0420   -2.0291    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4873    3.4454    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6175    1.8401   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9547   -4.2312    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9927    3.7702   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6871    1.7045    3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6308   -0.0482    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2563    0.7418    3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830632
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-117
-101
-18
-3
-227
-192
-205
-201
-174
-52
-47
-19
-80
-15
-65
-114
-85
-63
-221
-206
-184
-70
-24
-108
-135
-195
-162
-72
-191
-145
-56
-89
-73
-171
-137
-22
-67
-147
-28
-116
-102
-39
-21
-10
-161
-88
-25
-179
-93
-16
-138
-130
-115
-98
-54
-207
-90
-155
-40
-153
-76
-236
-38
-113
-46
-17
-140
-110
-231
-83
-144
-86
-2
-136
-119
-68
-97
-109
-230
-225
-105
-33
-82
-126
-49
-157
-212
-106
-45
-156
-78
-14
-200
-194
-30
-99
-210
-163
-37
-23
-215
-139
-66
-27
-146
-150
-203
-41
-220
-233
-20
-125
-57
-34
-218
-199
-36
-120
-64
-158
-12
-111
-149
-169
-31
-186
-229
-118
-6
-35
-183
-84
-226
-59
-198
-42
-141
-44
-181
-74
-11
-55
-178
-95
-143
-50
-232
-148
-75
-4
-142
-235
-61
-13
-5
-107
-167
-133
-175
-79
-165
-228
-112
-81
-43
-187
-71
-69
-87
-224
-7
-168
-58
-123
-189
-151
-193
-204
-164
-190
-53
-32
-180
-173
-154
-241
-239
-100
-197
-238
-213
-77
-60
-202
-182
-96
-122
-91
-177
-128
-211
-234
-223
-159
-166
-8
-170
-222
-172
-29
-209
-219
-132
-9
-134
-208
-127
-176
-124
-196
-216
-26
-104
-240
-92
-214
-237
-48
-51
-129
-94
-217
-131
-185
-121
-188
-62
-103
-160
-152
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.2
-10 -0.15
-11 -0.15
-12 -0.15
-14 0.31
-15 -0.15
-16 0.11
-17 0.72
-18 0.08
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 -0.15
-25 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.65
-30 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-5 -0.6
-6 -0.62
-7 -0.62
-8 -0.01
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-4 5 6 7 17 cation
-6 13 18 19 21 22 24 rings
-6 6 7 14 17 20 23 rings
-6 8 9 10 11 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AE800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.1259
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.691
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 17902526109856322964
-11370993 70 18337940259948097436
-11582403 64 16879611693303818023
-11725454 13 16952243210878580031
-12422481 6 18043841812663036265
-12539773 59 17631445662244198757
-12553582 1 18126861391226273944
-12596599 1 17630894798207124068
-12769317 202 17684915913472277301
-13122387 1 18339644430162220004
-13583140 156 17530971241398681227
-14223421 5 18339083825266321046
-14466204 15 18408879630082656570
-14468879 13 18040714749542577121
-14931854 50 18269834207731880316
-15082195 135 17325731845042990469
-15322687 12 18193547883531420029
-18219364 16 18263375697910142315
-192875 21 18055901113560488450
-19930381 70 17974842874878829173
-20510252 161 18267024036384411219
-20775438 99 17340077460443453183
-21279426 13 18342186583662880084
-22749437 52 18411976992348942884
-23227448 37 18410291398216230079
-23536364 44 17985297220762522276
-23558518 356 18188772871940527538
-23559900 14 18342733035976945512
-238 59 18264483979956186305
-350125 39 18337686285673200723
-3886686 26 17973126640228381266
-469060 322 17687201080522667443
-474 4 17977380539109710719
-508706 21 18335413612529194036
-9709674 26 18340481261410668948
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.79
-8.41
-4.55
-1.48
-3.98
-1.02
--0.64
--3.4
-2.67
--0.4
--0.12
--1.18
--0.88
-1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.159
-
-> <PUBCHEM_SHAPE_VOLUME>
-270
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975921.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975921.sdf
deleted file mode 100644
index bd50add76be9e36e79130495f72bdd14d92fe421..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975921.sdf
+++ /dev/null
@@ -1,160 +0,0 @@
-1924413
-  -OEChem-10052115183D
-
- 15 16  0     0  0  0  0  0  0999 V2000
-    3.9425   -0.8343    0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6285   -0.4043    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4063   -1.2250   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7343    1.0193    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6309    1.6871   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1657   -0.5923   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3550    0.7815   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4189   -0.2275    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0990   -1.1290   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1585   -0.2240   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8777    1.1485    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5486   -2.2274   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1578    1.9388    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2568   -2.2015   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6777    1.8839    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1924413
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.11
-10 0.11
-11 0.16
-12 0.37
-13 0.37
-14 0.15
-15 0.15
-2 -0.57
-3 -0.55
-4 -0.55
-5 -0.62
-6 0.12
-7 0.43
-8 0.69
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 4 6 7 8 rings
-6 5 6 7 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-001D5D3D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-33.8347
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.694
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10130415 120 18408322181343485706
-10219947 1 18272653445845162526
-11062470 55 12607403286649168778
-12032990 46 18411142415784114830
-12932764 1 17022889185993531051
-14128692 85 18412265055773577276
-14325111 11 18410855490245881765
-16945 1 18410856563950626598
-193761 8 17834394901483498918
-20201158 50 18410012117567081958
-20871998 22 18199759046228376126
-21040471 1 18050567648979100996
-21501925 9 18410846668783787722
-23402539 116 18201427052300862959
-23402655 69 18123169240087311021
-23463225 33 18336827503131517950
-23552423 10 18189054372670990318
-2748010 2 18121500416804492126
-5084963 1 18343301470054828328
-7364860 26 18270400628520159344
-8809292 202 18187089498079488571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-211.5
-5.29
-1.44
-0.6
-0.85
-0.34
-0
--1.57
-0
-0.23
-0
-0.11
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-447.304
-
-> <PUBCHEM_SHAPE_VOLUME>
-121.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975923.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975923.sdf
deleted file mode 100644
index 4ff10763f57c0ffb6d7f690fb5d9bae041de31fe..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975923.sdf
+++ /dev/null
@@ -1,300 +0,0 @@
-255603
-  -OEChem-10052115183D
-
- 43 44  0     0  0  0  0  0  0999 V2000
-    4.4265   -3.0630    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2641   -0.5670   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5509    4.2734   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5500   -3.7073   -1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4249    1.2860    0.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5231    2.7530   -2.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0839   -0.6858    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9272   -1.8191    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3913   -0.6484    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7594    0.6729    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0137   -1.0295    2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4030   -1.9001    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2162    0.2929    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8275    1.0791   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7672   -1.5595   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2510    1.3935    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5389    0.3262    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4362    2.3041   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0899   -1.5260   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8595    2.6186    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1040   -2.9851   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9757   -0.5831   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9521    3.0741   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4725   -2.7966    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9038   -1.7011   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0030   -1.1088    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4813   -1.9979    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5533   -0.2985    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5025   -2.1433    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9214   -0.9595    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8806    1.0090    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4249    0.4853   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1323   -2.3155   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2065    1.0871    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4176   -2.2408   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2600    3.2138    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1012    1.9417    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3853    1.3152    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1438    2.1724   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0412    3.5791   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8746   -3.7654   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3802   -1.2680   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4234    4.5266   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 23  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-255603
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-34
-33
-26
-21
-10
-9
-14
-18
-30
-19
-11
-17
-20
-23
-6
-5
-24
-16
-29
-22
-15
-4
-35
-28
-25
-12
-32
-31
-8
-13
-7
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.65
-10 -0.14
-12 0.06
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.1
-18 0.1
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.66
-22 0.08
-23 0.08
-3 -0.53
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.4
-4 -0.57
-40 0.4
-41 0.5
-42 0.45
-43 0.45
-5 -0.9
-6 -0.9
-7 0.29
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 11 hydrophobe
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-3 1 4 21 anion
-6 10 14 16 18 20 23 rings
-6 9 13 15 17 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0003E67300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7344
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.959
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11045515 52 18192153689944598774
-11101153 10 18192446173867189790
-11582403 64 15550758707151678376
-11640471 11 17175161826940533413
-11833330 49 17977667507217724282
-121448 382 17480584179788597856
-12633257 1 13986039234440319381
-12788726 201 17757274778033868170
-13004483 165 17979633438166479074
-13009979 54 17988931011801809467
-13134695 92 18337677416544395164
-13149001 5 17968393293756608514
-133893 2 18336275620807665195
-13590594 115 18193281788938215145
-13681431 1 18409738335230148578
-14181834 199 18343586235029384486
-14251757 17 16299538031300875110
-14910302 57 17269203757193088510
-14955137 171 18052561888610835075
-15906896 17 16961531176087285946
-17980427 23 17631724968283017247
-1813 80 18263919947618583754
-20600515 1 17985556541432451254
-20671657 1 18411422829988052655
-21304303 64 17968679128567514980
-21524375 3 17609765762334158985
-21756936 100 15434830655101179612
-22907989 373 17472711230268749222
-23366157 5 18336259123822710403
-23419403 2 17841682181174305864
-23559900 14 18200295698408501163
-23566358 27 18339083791218013907
-25222932 49 14538253672001468479
-283562 15 17830176810008259618
-312423 11 18343305877556625723
-4017518 198 17985267616006306540
-4409770 3 17328571830982197311
-474 4 18042391607854007745
-497634 4 17128743388954944098
-532947 4 18340496681213660476
-6443956 14 18411979135722019040
-6992083 37 17913501138081019611
-70251023 43 18336542725646872763
-7364860 26 18342730853590246843
-81228 2 17759260500407434210
-84936 182 18200031896652365185
-9981440 41 17979066420593789841
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-439.89
-6.96
-4.56
-1.62
-8.11
-0.15
--0.04
--1.65
-1.4
--7.78
-1.35
--0.26
-0.57
--0.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-946.457
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1975927.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1975927.sdf
deleted file mode 100644
index 50fa24e204d7fbf72192f48897042bbf5ef8d5b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1975927.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-49830536
-  -OEChem-10052115183D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    5.4660    0.3144   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8663   -2.1615    1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4421   -2.0782    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5979   -4.4437   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1394    1.0623   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8093    1.6461    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3428    2.5350    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4462    4.0443    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1149    1.9599   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6665    3.2337    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0037   -0.3235   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3348    1.7335   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0723    3.0814   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0516    2.7530    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7739    4.2948    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1261    1.3677    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0168   -1.1594    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8544   -0.8722   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6072    0.1643    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4228    1.4136   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2007    0.2562   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3850   -0.9931    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6817   -0.9470    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8805   -2.5440    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7180   -2.2568   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7310   -3.0927   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9197    1.5833   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0674   -2.4487    2.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3551   -2.8836   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6718   -5.2391   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2833    1.2285   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8157    3.8666   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0775    5.3325    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9162   -0.7696    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0646   -0.2733   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8723    3.4010    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6216    0.0980    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7720    2.3767   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7027   -3.1349    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8261   -2.6787   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3267    1.9358   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9676    2.3190   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9435    1.4448   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6044   -3.4145    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5938   -1.6835    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1358   -2.5123    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3323   -3.2459   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6805   -2.3195   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0161   -3.7454   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3983   -6.2875   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5975   -5.0625   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8046   -5.1029    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830536
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-30
-37
-32
-44
-27
-20
-48
-4
-9
-47
-5
-24
-10
-22
-17
-40
-3
-16
-23
-57
-61
-33
-18
-42
-58
-50
-19
-60
-34
-51
-11
-52
-59
-1
-45
-6
-14
-15
-56
-46
-63
-7
-26
-65
-13
-41
-38
-8
-62
-53
-36
-31
-49
-35
-55
-69
-25
-67
-21
-39
-28
-54
-64
-12
-66
-29
-68
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-11 -0.02
-12 -0.3
-13 -0.15
-14 0.72
-15 0.16
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.08
-22 0.08
-23 0.08
-24 -0.15
-25 -0.15
-26 0.08
-27 0.28
-28 0.28
-29 0.28
-3 -0.36
-30 0.28
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-5 0.33
-6 -0.57
-7 -0.6
-8 -0.62
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 7 donor
-4 6 7 8 14 cation
-5 5 9 10 12 13 rings
-6 11 17 18 24 25 26 rings
-6 16 19 20 21 22 23 rings
-6 6 8 9 10 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-138.9999
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.873
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 296 17554320706951001214
-10616163 171 18411700967443118292
-11014199 57 18195245748469743139
-11186622 123 18408038494648580026
-11513181 2 17914888734593137831
-12553582 1 18267292304568190995
-12788726 201 18335134315191002155
-13631057 29 18341615975018164380
-13726171 33 18200893815459281176
-13785724 45 17908437088614916063
-138480 1 16322311889329431797
-14117953 113 16967157926626164540
-14251757 5 18341899562875645916
-14790565 3 17980487762869972201
-14863182 85 16968010624064722405
-15320294 125 17682101189433354498
-15320467 1 17835242242385786374
-15403338 16 16304570277346879481
-15439362 3 16176220865964128476
-15968369 26 17182765010308073029
-16719943 64 17979633437907886246
-17627616 140 16753827360532542015
-17909252 39 18200602522455895810
-19319366 153 17967815990106360371
-19930381 70 17473255960992051259
-20101258 96 18194410115622717235
-20775438 99 17335006560466218783
-20775530 9 18198056096069522675
-21133410 171 17473484482822026354
-21133410 38 15889426078004263923
-229767 44 17399767438053818394
-23379529 103 18270973349450391294
-23559900 14 17624691254993245076
-3383291 50 18339916001408855755
-3882209 13 17764541716400857707
-44880168 125 17274556402728888718
-463206 1 18119533386455490075
-474144 1 17680982994533960098
-5265222 85 18051421664777602548
-5309563 4 17979637058755351047
-56633871 153 18197509626343738931
-613672 6 17981018006926249215
-70251023 43 17977947109673375883
-86090 222 16449809643027561491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.98
-10.77
-6.58
-1.1
-10.01
-2.39
--0.47
-2.77
-2.76
--7.78
--0.05
-1.09
-0.8
--1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1260.106
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976040.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976040.sdf
deleted file mode 100644
index 3bf8e7427f99ea994a1123d99151278098e8cd34..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976040.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-24856436
-  -OEChem-10052115183D
-
- 69 73  0     0  0  0  0  0  0999 V2000
-    2.3071    5.0300   -1.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3850   -2.8505   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3956    0.0048    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6562    1.6193    0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8600   -0.4946    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2291   -0.8463    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9443   -3.2940   -0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8141   -1.8394   -0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0310    1.7495   -0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2415   -4.1332   -0.8868 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2044    1.3890    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6551   -0.6267    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4396    2.2327    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8431    0.2819    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2829   -0.8189   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8211    2.4612    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3330   -1.8358   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1242   -0.6244    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1405   -1.6747   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0658   -2.4634   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2245   -2.6581   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0158   -1.4466    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0312   -2.6906   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2436    4.0216   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4044    0.8415    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3776   -2.1751   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5559    3.0142   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2339   -0.1045    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4407   -3.0769   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5641   -3.9114   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3309    1.1367    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8601    3.4532   -2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3463    4.7571   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4893    3.4113    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8706    2.4485    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2327   -0.5517    2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0159    0.2643    3.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0176    1.4124    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3418    1.8427    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6187   -0.8298    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8139   -1.5871   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2959    3.2308    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5235    2.3568   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9716    0.3430   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7494   -0.1796    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6971    3.4475    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9933    2.6014   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7232    2.0210    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2213   -1.9943   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0584    0.1418    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2746   -3.4443   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1545   -1.2912    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0818    0.9722    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2110   -0.3441    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1590   -4.1879   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2156   -4.7425   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8561    0.3861    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2880    4.2518   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6474    2.7208   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0894    2.9645   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9232    5.2807    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1111    4.0611   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8343    5.5209   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1344    4.4356    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0342    2.7206    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4416   -1.5990    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8010    5.7064   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8117    1.3197    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0380   -0.1185    4.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 67  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 29  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 50  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 30  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 32  1  0  0  0  0
- 24 33  1  0  0  0  0
- 25 31  2  0  0  0  0
- 27 34  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 66  1  0  0  0  0
- 37 68  1  0  0  0  0
- 37 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24856436
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-26
-32
-34
-31
-22
-12
-41
-25
-28
-33
-40
-35
-36
-19
-8
-27
-21
-29
-13
-30
-4
-15
-9
-3
-5
-37
-39
-6
-23
-2
-17
-14
-20
-38
-18
-16
-24
-7
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.68
-10 -0.62
-11 0.37
-12 0.37
-13 0.27
-14 0.27
-15 0.1
-16 0.27
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.57
-20 0.1
-21 -0.15
-22 -0.15
-23 0.09
-24 0.42
-25 0.41
-26 0.54
-27 0.17
-28 0.44
-29 0.72
-3 -0.84
-30 0.16
-31 -0.15
-34 -0.15
-35 -0.15
-36 -0.29
-37 -0.3
-4 -0.81
-49 0.15
-5 -0.22
-50 0.15
-51 0.15
-52 0.15
-55 0.4
-56 0.15
-57 0.15
-6 -0.34
-64 0.15
-65 0.15
-66 0.15
-67 0.4
-68 0.15
-69 0.15
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 cation
-1 37 hydrophobe
-1 4 cation
-1 7 donor
-1 9 acceptor
-3 24 32 33 hydrophobe
-4 7 8 10 29 cation
-5 5 6 19 23 26 rings
-6 15 17 18 20 21 22 rings
-6 3 4 11 12 13 14 rings
-6 8 10 19 23 29 30 rings
-6 9 25 27 31 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017B477400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-141.4627
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.229
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 15306441172200253507
-10439779 11 18129084787978255962
-10483366 6 18337973263484187244
-10675989 125 18410580595154144760
-10677394 325 18046942375276317684
-10816530 90 18335146410245961204
-10974685 15 17264963378224200936
-11059048 146 18051699037996625109
-11273773 38 18411143549439183964
-11297750 10 17767963135363910814
-11578080 2 16082230661109664488
-11828042 279 18263624304573211039
-1200032 147 18115033033570388880
-12925494 130 18342734118599244411
-13560911 43 18262802835805451961
-13944108 23 18338527360523717029
-14117953 113 18270966738925627374
-14725015 67 18051126991503755962
-14790565 3 17978513358319786468
-15064981 194 18201170914444286247
-15320295 198 18190463749954108477
-15439362 3 18266182910558491476
-15483637 11 17620196430084494809
-16067689 134 18119533387163177580
-16087824 20 18340208471132182572
-19053607 189 18267860760749554649
-19302320 297 18408324371734615225
-20642791 178 18339639070027392346
-21298829 104 18201431485028937251
-21987440 362 17911511318973713120
-24771293 8 18129361826892325938
-3103668 31 17832713366158431606
-338550 245 18413387639923586361
-42626532 9 15503748881532431052
-4408954 64 17245245441546156546
-45266715 3 11959723851191460861
-46194498 28 18259987059050830141
-513532 50 17703517601304090894
-53794403 172 18410017650028051199
-550186 83 18116131321691376130
-57676310 115 18188507873086866260
-57724786 102 18261109733447315325
-58902169 19 17916291763760889759
-60111433 81 17416946482556281032
-6176135 31 18411415107842927153
-6371009 1 18125697209907371711
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-709.86
-18.53
-6.54
-1.73
-43.04
-3.61
--0.76
-10.02
--5.33
--7.62
-3.97
--3.4
-0.98
--3.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1532.472
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976090.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976090.sdf
deleted file mode 100644
index b6693d2c73eb6be64ebfb2f398646eae0016dfc9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976090.sdf
+++ /dev/null
@@ -1,203 +0,0 @@
-24203040
-  -OEChem-10052115183D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-   -0.3302   -2.0667   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0412    1.7511    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3142   -1.7897    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2777    0.4333    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2250    0.7098    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9537    2.4040   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5088   -1.6523   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9037    0.1988    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4984    0.5029    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2893   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1165   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0523    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6737   -0.5196    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3842    1.7599    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3328   -0.9123    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8510    2.7385    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3278   -1.3432    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0504    2.8576   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8013    2.9552   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1089   -2.5808   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5117   -1.5258   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 11  2  0  0  0  0
-  3 15  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
- 10 13  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24203040
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.08
-10 0.04
-11 0.3
-12 0.41
-13 0.41
-14 0.47
-15 0.47
-16 0.15
-17 0.15
-18 0.4
-19 0.4
-2 -0.57
-20 0.4
-21 0.4
-3 -0.57
-4 -0.62
-5 -0.62
-6 -0.9
-7 -0.9
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 2 5 14 cation
-3 3 4 15 cation
-3 5 7 13 cation
-5 1 8 9 10 11 rings
-6 2 5 9 10 13 14 rings
-6 3 4 8 11 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-01714F2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.5072
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.024
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410289198760580813
-10967382 1 18194401095663523911
-11132069 177 18338510842073812216
-11471102 20 18338230471141138429
-12032990 46 18337678610767232787
-12251169 10 18340212882132212993
-12932764 1 17458902630885462025
-13140716 1 18339360747376971873
-13380535 76 18338795619864893359
-13897977 150 18410571773581053293
-14144814 61 18410855443127699290
-14325111 11 18410855447269666144
-14790565 3 16099969335498364181
-15196674 1 18410575076384439142
-15375462 6 18337674229720885599
-15442244 35 18194682570904160690
-15536298 74 18343301470466200326
-15775835 57 18337116674193711916
-16945 1 18410575127823956326
-17990270 104 18411139100053525090
-18186145 218 18272377442472001728
-193761 8 15600610787329285287
-19591789 44 16244924545624693013
-19973954 147 18410856542528661073
-200 152 18130494293576947015
-20510252 161 18272090512902779793
-21267235 1 18410865355754398007
-21501502 16 18409732845871313617
-221490 88 18409175428105210730
-2334 1 18410855464470634349
-23402539 116 18341038705226832631
-23463225 33 18336264527181407074
-23552423 10 18334858311801802183
-23559900 14 18126283031321214806
-2748010 2 18410572859896425989
-335352 9 18122343471603023359
-5104073 3 18411136922299105834
-528886 8 18338792312718671282
-53812653 166 18341888559338271192
-7364860 26 18342738559241623576
-7832392 63 18268147543867408033
-8809292 202 18261681393452299883
-9709674 26 18411423933526232998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-282.66
-5.35
-2.34
-0.59
-0.31
-0.28
-0
--0.27
-0
-0.05
-0
-0
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-626.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-153
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976093.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976093.sdf
deleted file mode 100644
index 9680e8532656b1577feec93c4f44b24ae70d173f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976093.sdf
+++ /dev/null
@@ -1,525 +0,0 @@
-49830604
-  -OEChem-10052115183D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    2.0224   -4.6606    0.5517 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5412   -0.0939    0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0891    2.0132    0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0560    1.1212    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4378    0.6704   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7233    2.4647    2.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3663   -1.4624   -0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0015    1.0053   -1.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8650    1.7343   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9092    1.1864   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4080    1.4314   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0710    3.2591   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0918    1.1121   -2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8388   -1.1940   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2413   -0.2866    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8652    1.8596    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2171    0.2027    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2359    0.9922    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1966   -1.1131   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0835   -0.3663   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5076    1.5616    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1098   -2.0269    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4804    2.2944    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0647    1.8971   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4040   -0.1512   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6764   -2.3357    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4853   -2.6080   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3038    2.0222   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3817   -3.2253    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5727   -3.4976   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0063   -3.8062    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9143    1.1602   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9812    1.9265    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7225    1.8408   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2288    0.3494   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0708    3.4846   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3411    3.7013   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9727    3.7756   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1548    1.0915   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5815    1.7037   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6908    0.1021   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7868    2.5496    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8426   -1.1283   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7726   -2.1559   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0977   -1.2705   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9418   -1.2318    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3300   -0.2928    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9783    0.5038    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4556    1.4459    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5999    2.7778    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5492    2.7141    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9231   -0.9830   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1542   -1.9015    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8092   -2.3768   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8258    2.9706   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7186   -3.4671    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0601   -3.9494   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 25  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 49  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830604
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-220
-45
-52
-122
-152
-67
-203
-135
-116
-51
-148
-192
-56
-182
-68
-87
-126
-8
-1
-83
-146
-188
-189
-49
-5
-159
-153
-166
-108
-133
-165
-223
-229
-177
-173
-212
-22
-111
-57
-204
-81
-13
-198
-228
-169
-236
-184
-74
-158
-141
-191
-95
-168
-96
-209
-180
-201
-75
-70
-103
-183
-171
-50
-144
-174
-202
-14
-238
-89
-142
-105
-109
-58
-21
-206
-86
-197
-79
-46
-154
-164
-190
-195
-27
-121
-172
-10
-237
-157
-120
-156
-24
-207
-61
-100
-178
-17
-186
-210
-219
-137
-110
-155
-43
-102
-48
-77
-34
-208
-175
-80
-115
-167
-124
-138
-232
-199
-41
-59
-162
-147
-221
-92
-127
-53
-227
-140
-150
-60
-205
-218
-131
-114
-20
-129
-151
-32
-134
-72
-170
-104
-40
-194
-4
-76
-214
-64
-35
-44
-66
-181
-101
-90
-16
-69
-161
-234
-37
-106
-91
-93
-28
-25
-117
-30
-2
-193
-78
-132
-185
-15
-39
-139
-94
-107
-160
-26
-136
-216
-97
-239
-176
-11
-47
-82
-211
-63
-213
-18
-143
-225
-9
-73
-23
-196
-12
-119
-200
-71
-231
-163
-125
-240
-42
-33
-179
-123
-233
-99
-29
-54
-217
-38
-113
-226
-55
-85
-128
-130
-19
-222
-230
-215
-98
-145
-31
-36
-149
-88
-241
-7
-6
-65
-62
-224
-118
-235
-112
-187
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.27
-11 0.37
-14 0.27
-15 0.27
-16 0.72
-17 -0.2
-18 0.36
-19 0.17
-2 -0.81
-20 0.1
-21 -0.15
-22 0.05
-23 0.16
-24 -0.18
-25 0.47
-26 -0.15
-27 -0.15
-28 0.02
-29 -0.15
-3 -0.87
-30 -0.15
-31 0.19
-4 -0.62
-42 0.4
-49 0.15
-5 0.33
-50 0.15
-51 0.15
-52 0.06
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.62
-7 -0.57
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 3 donor
-1 4 acceptor
-1 8 acceptor
-3 5 7 20 cation
-3 9 12 13 hydrophobe
-4 3 4 6 16 cation
-5 5 7 17 19 20 rings
-6 22 26 27 29 30 31 rings
-6 4 6 16 18 21 23 rings
-6 5 8 20 24 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ACC00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.1216
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.941
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18122911095726723691
-10675989 125 18412829070953501040
-107951 10 17604148241463910363
-11578080 2 17679614210664407385
-11595378 159 9583254824700120072
-12035759 4 18129102230019734251
-12156800 1 14400344024631812838
-12363563 72 17059232477761678508
-12553582 1 17772214126072171824
-12788726 201 17916603032350790720
-133893 2 18048052778118138257
-14713325 29 18042415788862554827
-14747281 78 16227477078608960796
-15183329 4 18409167714323147333
-15420108 30 17047126524454365432
-15775530 1 17266370736275836721
-20642791 178 18334846204405364539
-20715895 44 18335415738443053492
-21133410 230 17753647759482806251
-21781051 124 18263923418701329579
-23366157 5 18116420459021695523
-23559900 14 17987793158896071672
-27425 322 16371009679813818173
-3004659 81 18410573985863958604
-3027735 51 18266462005553867684
-3298306 158 18412260649079401751
-340366 18 17967534609993534860
-3633792 109 18411140204171668724
-4015057 19 17273709843184335096
-5265222 85 18265337394411481708
-6138700 20 18340483366324828606
-6287921 2 17554613889934447114
-6669772 16 17843662590146098649
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.82
-11.11
-4.74
-2.11
-0.98
-4.98
-0.48
--6.47
--6.17
--2.27
-0.73
--1.05
--1.23
--1.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1293.701
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976134.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976134.sdf
deleted file mode 100644
index fd461902659be329ad9350090d97b7b676006d26..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976134.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-49830865
-  -OEChem-10052115183D
-
- 28 31  0     0  0  0  0  0  0999 V2000
-   -4.7761    0.2590   -0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8136   -1.6068   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7939    1.6015   -0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0614   -1.1391   -0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7177    0.4035    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7285    0.3739   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8272   -0.7640    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8320   -0.6758   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4401   -0.7610   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5032    0.4951    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4258   -0.7986    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4187    0.4435   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3663    1.5928    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7637    1.6567    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4468    1.5102   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8810   -1.6942    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8685    0.1399    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0683   -1.0367    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9775   -1.6970   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9406   -1.7197    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8218    2.4998    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2574    2.5851    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9577    2.4439   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7869   -2.7321    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4569    0.9699   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6989   -2.5784   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0939   -1.3756    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7304    0.7619    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 20  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830865
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 0.03
-11 -0.15
-12 0.11
-13 -0.15
-14 -0.15
-15 0.16
-16 -0.15
-17 0.14
-18 -0.3
-19 0.15
-2 0.3
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.27
-26 0.27
-27 0.15
-28 0.15
-3 -0.57
-4 -0.71
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 2 donor
-1 4 acceptor
-3 1 3 12 cation
-5 1 7 12 16 18 rings
-5 2 4 8 10 17 rings
-6 3 6 7 11 12 15 rings
-6 5 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BD100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.9387
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.8
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18340473583101329680
-11128504 68 16588032328818577438
-11471102 20 18342455958935852680
-11806522 49 18408887343252530492
-12032990 46 18410575093258528633
-12107183 9 17764031263668464299
-12403259 226 18410849971181660665
-12507560 40 18342451560625935304
-12596602 18 15697994171445706482
-12916754 54 18411703209669241473
-13167823 11 18411980277782685447
-13288520 33 18410014316616386583
-13675066 3 18131624591303642088
-14115302 16 17604158115482804078
-14252887 29 17561370552401206374
-14341114 176 18412832394930497464
-14386348 63 18410576192770078459
-14866123 147 17191515507841370154
-15196674 1 18410575097606197961
-15352361 1 18410575088958052705
-15536298 74 18412543249147477417
-15961568 22 17386286631439973004
-17804303 29 18410014342634194621
-17834074 16 18410573993752058683
-1813 80 17385439951086929453
-18186145 218 17676759955123388917
-19141452 34 18271246118712905119
-1986462 14 18333732390388578717
-200 152 17917709106608999193
-20261772 1 17988922305518199318
-20374829 77 18333446543124578651
-20645477 70 18343303652410138542
-21033648 29 17274522249005947568
-21065198 57 18412544336080249337
-21065201 7 18040988540442831249
-21267235 1 18410864260521633938
-21682296 61 17845664625127988230
-221490 88 18336833103468035856
-2215653 11 18412257320748435111
-2297311 6 18410584971683205780
-23175994 123 17632297869401720849
-23402539 116 18334570252904023119
-23557571 272 18261111837775939029
-23559900 14 18408880767336145864
-239999 70 18342179964754338166
-26918003 58 18273495676046831019
-2871803 45 18260543428897757691
-3004659 81 18114465561913177698
-3268164 11 16950554472381549919
-335352 9 18409448068919541933
-351380 180 18410854373596595843
-42 15 18410857667746626709
-4214541 1 18410575059183691833
-465052 167 18272940456823961854
-474 4 15720534224824985924
-4921388 177 16298680468097258011
-5104073 3 18413387622580233160
-542803 24 13839981106037748119
-59755656 215 18187079534351421379
-69090 78 18342735251895357055
-7364860 26 18265335199625437340
-7495541 125 18411701015077966800
-77779 3 18410575093290164137
-8809292 202 18334298694732635235
-9709674 26 18262801911807195203
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-350.51
-10.87
-1.73
-0.67
-0.22
-0.18
--0.02
--3.58
--0.02
--0.08
-0
-0.01
-0.03
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-809.169
-
-> <PUBCHEM_SHAPE_VOLUME>
-180.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976158.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976158.sdf
deleted file mode 100644
index 88801af9c97dddf9e1a7757458ff8681236d5622..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976158.sdf
+++ /dev/null
@@ -1,244 +0,0 @@
-49830967
-  -OEChem-10062121523D
-
- 29 32  0     0  0  0  0  0  0999 V2000
-    3.9726   -3.0598   -0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9713    3.1139   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2386   -2.2270   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8214   -1.4676    0.0019 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -5.8510    0.7274    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3542   -0.1021   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6943    1.8827   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2289   -0.3619    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.0308   -0.3694   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7561    0.8276   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5652    1.2667   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7850    1.9223   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3960   -1.0138   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7391   -0.3637   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8310    1.0443    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6971   -1.5810   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1342    0.8780   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8084   -0.3428    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0979   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8937   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0991    1.6356    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1477   -0.5437    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2507    0.8465    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1820   -2.5335   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6429    1.8356   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6135   -2.5170    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1983    2.7185    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0649   -1.1282    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2294    1.3177    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 13  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 29  1  0  0  0  0
-M  CHG  2   4  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830967
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.11
-10 0.09
-11 0.51
-12 0.48
-13 0.54
-14 0.09
-15 0.18
-16 -0.15
-17 -0.15
-18 0.13
-19 -0.15
-2 -0.57
-20 0.11
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-4 -0.52
-5 -0.52
-6 -0.24
-7 -0.63
-8 0.91
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-5 6 9 10 11 12 rings
-6 14 15 20 21 22 23 rings
-6 6 7 11 13 14 15 rings
-6 9 10 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.8667
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.054
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18122344572038667722
-10616163 171 18411983555280556286
-10906281 52 18265353800795681297
-10967382 1 18410574019996525158
-11578080 2 17024859356422842830
-11963148 33 18336540624765280506
-12107183 9 17765722321152409395
-12236239 1 17917713517471885819
-12403259 226 18265329513378504444
-12553582 1 18339909489531078854
-12788726 201 17632588127533817649
-12838862 33 18339342159233579816
-13140716 1 18051404365107510264
-13533116 47 18343863299190811314
-138480 1 14807693849654138468
-13862211 1 18410570699580824859
-14341114 176 18410862052913803010
-14790565 3 18411425020289978961
-15196674 1 18410575050319177797
-15442244 35 18194401092138806930
-15927050 60 17477768347996071300
-17492 89 18267020549256166442
-1813 80 17458347433295438516
-19141452 34 18271806869326377999
-19591789 44 18266741290329119018
-200 152 18201999941230515649
-20028762 73 18271520910188429070
-20645477 70 18409729539242744686
-21033650 10 15648178448070736260
-21236236 1 18341331090143518633
-21267235 1 18410864260526928190
-21279426 13 18264766563208565325
-21421861 104 18115019680553872690
-21792934 111 18339348661692630249
-221490 88 18190748732963986027
-23402539 116 18272365391279085629
-23558518 356 18191035494924287528
-23559900 14 18410571829621531936
-239999 70 18201727258547862414
-2871803 45 18335138674608797546
-3004659 81 18259703389661835382
-335352 9 18410855464449529279
-34797466 226 16271653398249488536
-34934 24 18411978100170943406
-350125 39 18410855452224308752
-3545911 37 18409730673103152070
-3886686 26 17181622119768999730
-4073 2 18114187488007253555
-4214541 1 18410855430158739009
-4340502 62 16660640778408829322
-4463277 17 18410856560104201625
-465052 167 18271812345019355374
-5104073 3 18340487763959487672
-5283173 99 18114734924581136101
-59755656 215 18409452483966703958
-9709674 26 18409453548944578242
-9981440 41 17112689852810159745
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.85
-11.71
-2.76
-0.6
-6.66
-0.26
-0
-2.91
-0.01
--1.62
-0
--0.09
-0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-991.979
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976196.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976196.sdf
deleted file mode 100644
index eff33d32d99dda64e8a9fbfbee22ee5baa31d8f4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976196.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-49831034
-  -OEChem-10052115183D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -6.8252    0.1388   -1.7730 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8312   -4.0996    0.9107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7954    2.8423    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2205   -2.3539   -0.4495 O   0  5  0  0  0  0  0  0  0  0  0  0
-    7.4907   -0.4689   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2286    1.7295    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0145    1.4115   -0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8071    0.5671    1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8145   -1.2184   -0.7962 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -2.3328    0.5489    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7805    1.6684   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0319    2.9392   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0116    0.4851    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9897    2.9951    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3505   -0.4412    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3907    0.1248   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4903   -1.7674    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1875    1.7884    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5627   -0.5746   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6575   -2.4769    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6763   -1.8878   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0684    0.1176    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5404   -1.1411    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8378    0.9335   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7816   -1.5838    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0791    0.4909   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5510   -0.7677   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6978    3.8063   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5283    2.9609   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4586   -0.3835    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1455    0.3886    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4811    3.1547    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3204    3.8452    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5723    2.0605   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6952   -2.2274    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5760   -2.4580   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2943   -0.1075    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9503   -1.7864    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5130    1.9081   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1173   -2.5699    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6493    1.1505   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  CHG  2   4  -1   9   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831034
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-11
-30
-35
-21
-12
-32
-24
-31
-13
-27
-9
-34
-23
-4
-6
-18
-28
-29
-22
-14
-8
-7
-10
-15
-17
-5
-36
-16
-33
-25
-20
-26
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.18
-11 -0.33
-12 0.18
-13 0.48
-14 0.3
-16 -0.15
-17 -0.15
-18 0.69
-19 0.18
-2 -0.18
-20 0.18
-21 -0.15
-22 0.12
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.13
-3 -0.57
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.52
-40 0.15
-41 0.15
-5 -0.52
-6 -0.66
-7 0.03
-8 -0.55
-9 0.91
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-5 7 10 11 15 16 rings
-6 15 16 17 19 20 21 rings
-6 22 23 24 25 26 27 rings
-6 6 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.0429
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.083
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 13551193260806731145
-10391435 84 18339070588430140682
-10554248 39 15792017732571139330
-10622 236 17898555485436926922
-11135609 201 11169903975550360813
-11273773 46 18410855465294125863
-117089 54 18046355398949781587
-12124843 1 18186800292177736006
-12633257 1 15267336353572221800
-12643181 29 18408879642344955643
-12760667 363 18273213093274694929
-12954195 1 18338791226962922409
-13402501 40 18342175587491878743
-1361 4 18269277860072075014
-1361 87 18335983159721726099
-13631057 29 18341613673105156248
-13673619 4 17775846809321581496
-13690498 29 18259703419610575039
-13782708 43 17560242406596057846
-14123256 34 18272375290751681566
-14420673 8 18411422843421899139
-14790565 3 17690838961585396641
-14866123 147 18342459180684129825
-14910302 57 18187911902944369917
-14930077 153 16805603638478899133
-14931854 50 18187639176636543443
-14950920 106 13973667460399121974
-15183329 4 18187079525048849667
-15250474 111 18115297865870685626
-15519825 34 14117217508510177629
-16992828 155 16808133493943396380
-16994733 274 14490458761199947581
-17909252 39 18341614849783848912
-21033650 10 17240756255792399173
-21054139 6 18260833662230760826
-21196832 93 18335990873715104522
-21267235 1 18410575107040021593
-21279426 13 18262784260256356597
-21307412 95 18410283745133297311
-21315764 119 18040709247831493389
-21344244 246 18263935513456199548
-21682296 61 18131351938374458271
-2215653 11 18339910598408120885
-22393880 68 18261948570788772248
-23379529 103 18192995039836370083
-23522609 53 18055385571388574376
-23559900 14 18337099190046903993
-23576562 1 17386560406225078325
-25025965 108 17630023997910215262
-2748736 6 8285933336524688383
-2838139 119 14201384010766180428
-3004659 81 18260824904148619080
-329604 57 18410858763511965380
-335352 9 18409442575983437405
-3459 39 8790608056960834910
-4107672 100 17821442444656112101
-437815 12 18202278117815086209
-439807 62 18407763646405870187
-44062 13 18410288099591636541
-465052 167 18059578030925901988
-474144 1 17460007631503231227
-484985 159 18342747286847122385
-57307002 29 17603856837272163527
-58902169 19 17240205413409431398
-6201460 15 16911417566250258719
-6823239 73 18339348768755492273
-7970288 3 18342739619935379198
-86090 222 16773530905845414734
-9980921 52 17339834584786880479
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-521.85
-19.08
-3.6
-1.19
-20.32
-0.85
-0.22
-14.86
-9.17
--3.27
--0.92
--0.15
-0.01
-1.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1132.485
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976220.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976220.sdf
deleted file mode 100644
index cd269f1ad395413899d64400c9ada239df99c03d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976220.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-18451366
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    9.1861   -0.1761   -1.4508 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0287    2.0226    0.7604 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5827   -0.0573    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7073    0.5041   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7705   -2.3156   -0.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4413   -2.0546   -0.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9841    0.2013   -0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8201    0.8891    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8121   -0.1437    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4034    0.7903   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0816    0.3456    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3442    2.1033    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6931   -1.4995   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5313    0.4647    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9054    1.0204   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3369    0.5994   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1611    0.3691    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5352    0.9251   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2078   -0.4858    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9760   -1.8034   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7468    0.1890    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2654   -0.0586   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3941    0.0012   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3992   -0.3744    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6568   -0.2549   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6618   -0.6307    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7906   -0.5709    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8256    3.0423    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9046    0.2812    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5718    1.2740   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4468    0.1123    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1610    1.1067   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1998   -0.1253    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7978   -2.5120   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9942    0.6855   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5861   -1.5260   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4102   -3.0369   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9676    0.4238   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2864    0.2475   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5766   -0.4408    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7673   -0.8769    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7671   -0.7735    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451366
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-7
-15
-26
-30
-31
-16
-2
-17
-11
-18
-21
-8
-13
-23
-12
-28
-19
-32
-29
-20
-3
-6
-4
-25
-10
-27
-5
-9
-22
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.11
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.16
-21 0.69
-22 0.12
-23 -0.15
-24 -0.15
-25 0.11
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-3 5 6 13 cation
-5 2 8 9 11 12 rings
-6 10 14 15 16 17 18 rings
-6 22 23 24 25 26 27 rings
-6 5 9 11 13 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198BA600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.1771
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17346593097698013728
-10299344 5 18259987072109272426
-10319926 262 18201992244533324009
-10391435 84 15647342978575177704
-11315181 36 18335422370484825689
-11524674 6 17561080328091389335
-12089408 11 18187367610956155408
-12091667 2 17167864141081896045
-12166972 35 18259704519165212868
-12236239 1 18113902676130830973
-13288520 33 18408603678359587037
-13885169 127 18272935998668812424
-13914758 101 9079118864907972436
-14068700 675 18334014999305954916
-14251764 18 17967253092198785752
-14251764 46 18343585131692203405
-14344974 204 17559388265754324759
-14556957 393 15430324581113256446
-14856354 85 18411983572465434119
-15021287 119 17894919529264129949
-15119646 104 17821725001543042882
-15183329 4 17313100860966621986
-15301273 46 17703792501249924916
-15348495 7 17489296551229563626
-15352257 5 18342458115163026918
-15419008 47 17489583446566357152
-15419008 91 17988063531545963112
-15461852 350 18411144636477138900
-15716309 27 17894630335982884776
-1577012 14 17894912897828979648
-17093844 174 17632572743567403329
-19611394 137 17489587904314622114
-20281389 69 14405182863810384026
-21150785 3 15068620500529775590
-21315759 40 18186803561069249672
-21360443 120 17821729424985305258
-21792961 116 16845016715292741076
-22224240 67 18260546723849681018
-23035841 295 18407759244069335219
-23081809 10 17894918425172522660
-23389318 12 17240484736797294078
-23516275 137 18195266433117676994
-23522609 53 17896628131542358244
-23559900 14 18201997738255515721
-23576562 1 14201971215212941783
-3178227 256 16487257690271070458
-328311 84 17132117931810264230
-3383291 50 18339363071635839179
-397830 11 17702653496991628728
-4325135 7 18261111872362283470
-437795 51 17346324769906782526
-44389302 135 18116420468139807978
-445580 167 16950566593211873204
-4938544 92 18338514124141781885
-5104073 3 16988012574060350786
-5219985 9 17894349977793150004
-54039377 194 17895482539948603675
-57527293 21 17129303349758086687
-58260988 114 16878808109739950731
-5969126 39 16877936127345105717
-6691757 9 18342181043239262785
-67123 10 18412548722096355580
-9831232 110 18193275188233195494
-9953998 17 17632298978352232179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-539.65
-27.4
-1.66
-1.36
-37.78
-0.38
--0.04
-7.04
--0.87
--4.68
-0.06
-2.25
--0.09
--1.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1167.971
-
-> <PUBCHEM_SHAPE_VOLUME>
-302
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976240.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976240.sdf
deleted file mode 100644
index 8b8ac447801fa8c940000089acd58d044dc49097..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976240.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-49830482
-  -OEChem-10052115183D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-   -4.7909    2.7967    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4567   -3.0484   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3960   -1.0747    0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4934   -2.7561    1.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4153    1.5894    0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7685   -1.5277    0.0477 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.7096   -0.3821   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1372   -2.2146    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8185    0.6937    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4671   -0.4039   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3147   -1.8743   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0099   -1.2810   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6851    1.7475    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3336    0.6500   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4428    1.7257   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5513   -0.1428   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1274   -2.0944   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1630    0.1016   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3980   -1.5253    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4337    0.6706   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8692    0.4477    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8586   -0.1616    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1513    1.6271   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6958    3.8405    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1039    0.4440    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4284    2.1525   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8492   -2.2789   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0530   -1.5260    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4376   -3.0358    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2170   -0.1591    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2303    0.7283    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3934   -1.2347   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9231    0.6321   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5642   -3.4364    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6834   -3.2654    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1347    2.5103   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0291   -3.1738    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3233    0.7687   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2416   -2.1999    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5024    1.7532   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6982   -1.0654    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4365    2.1382   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3901    4.3384   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7290    3.4797    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6532    4.5916    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9081    0.0129    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7018    3.0667   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 34  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830482
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-38
-17
-67
-25
-77
-53
-74
-79
-29
-42
-33
-57
-18
-80
-78
-19
-83
-13
-61
-24
-65
-49
-81
-58
-46
-44
-68
-64
-15
-7
-76
-82
-30
-62
-72
-56
-59
-34
-52
-47
-39
-55
-73
-60
-36
-20
-75
-69
-27
-41
-8
-70
-21
-26
-50
-54
-71
-43
-66
-63
-16
-23
-9
-14
-31
-51
-48
-22
-10
-5
-28
-6
-2
-40
-4
-11
-12
-37
-3
-35
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 -0.15
-11 0.54
-12 0.09
-13 0.08
-14 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 -0.15
-23 -0.15
-24 0.28
-25 0.16
-26 0.16
-3 -0.73
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.36
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-46 0.15
-47 0.15
-5 -0.62
-6 0.44
-7 -0.14
-8 0.27
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-6 12 16 17 18 19 20 rings
-6 5 21 22 23 25 26 rings
-6 7 9 10 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.8878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967820461362298939
-10291535 26 18413110550688720937
-10319688 45 17976826715889038427
-10595046 47 18271517620706937559
-10883706 163 18187643566083311717
-11036077 4 12035730882564199957
-11089746 13 18131342042890951948
-11135609 201 18271814506121135171
-12107183 9 18117551838922180266
-12422481 6 17240478135221525300
-12596602 18 17749666389560481314
-12895837 130 18130786733837818341
-13073987 5 18335424560232676011
-13167372 99 18409446990919589080
-13540713 4 18269015123389050991
-13782708 43 12031793552625559804
-13785724 45 17974841780258872082
-14150022 121 18270134499983532451
-14347329 18 18341606010372044480
-14790565 3 18265058110221441868
-14950920 106 13407086889976935591
-15183329 4 18261105279856600332
-15188451 53 14562826477662313385
-15348495 7 15719680943529954980
-15519825 34 16516552004714524121
-17780758 139 12396293747392169135
-18608769 82 18339645637781376907
-20281389 69 18040712580409740060
-21033648 144 18260823761888012783
-21033648 29 18201147840940774658
-21150785 3 14476957930899908568
-21279426 13 18341341015749376630
-21298829 104 18341331110890445780
-21774942 28 17988925518781607272
-22122407 14 18337394941252222544
-22956985 138 16601272923299380067
-23081809 10 16950281858328805678
-23522609 53 17677350415065379324
-23569914 152 16695850203000078084
-270888 7 18341051792509251937
-2748736 6 18411694370647801040
-2838139 119 18273208720771166648
-32027 91 18128270986677771406
-3663271 9 17749384919110950514
-397830 11 11891623481015930870
-4073 2 17894633686374283626
-4144715 1 18261122906365940978
-4169191 19 18260545658576836340
-465052 167 7997978990295916080
-484985 159 8214149551848648559
-5104073 3 18040155097823580186
-5372103 7 17751617907284657533
-57724786 102 18265614282157320179
-6328613 192 18336263544109085340
-636775 72 18199461259646974664
-636775 8 8141812733634399808
-7288768 16 18116163182117285385
-7495541 125 10665227064638656254
-7970288 3 8718829773505612672
-9981440 41 18411421687828043331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-19.49
-3.43
-1.17
-17.34
-0.81
--0.05
-15.8
-1.32
--4.71
-0.92
--1.61
-0.04
--0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-277
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976290.sdf
deleted file mode 100644
index 7056f970df4e9de668210ab668c7272a432606c8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976290.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-49830501
-  -OEChem-10052115183D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -5.4656   -0.2757   -0.1625 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1498   -0.9700    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4524    1.2076   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1998    0.8099   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8521   -0.3838    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1913    1.8950   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1093   -0.3170    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8196    0.8576   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2964   -0.1337    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3377   -0.3035   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1756   -1.5569    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7815   -1.5131    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0345    0.8629    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0352   -1.4572   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4285    0.8758    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4293   -1.4444   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1259   -0.2779   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1709    2.1243    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1579    2.2724   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1099    2.7053    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3416    1.7919   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3571    1.6595   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6964   -2.4743    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2498   -2.4290    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5219    1.7692    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5364   -2.3792   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9730   -2.3401   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5261    2.6102   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0306    1.9009    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5409    2.8356    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 21  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830501
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.19
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.14
-16 -0.15
-17 0.19
-18 0.14
-2 -0.57
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.73
-4 -0.14
-5 0.09
-6 0.44
-8 -0.15
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 donor
-5 3 4 5 6 9 rings
-6 10 13 14 15 16 17 rings
-6 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.4476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18412256250990724946
-10616163 171 18341612659097937007
-11471102 20 18334011705402739364
-12107183 9 17834394514799227963
-12236239 1 18410854369633834039
-12644460 14 17822286838957282442
-13167823 11 18410854377838900062
-13675066 3 18131910468716698610
-13760787 5 17603869996813931974
-15196674 1 18410575093422019944
-15442244 35 18266458694070382730
-15536298 74 18412826889199090382
-17802600 8 18410006641494283613
-17834072 33 18411980286419930607
-18186145 218 17967808366782008926
-19050596 39 18409167709800644257
-200 152 18342453772734202023
-20279233 1 15863789491522723531
-20612939 158 18114185254792733236
-20645477 70 18410292489053871270
-21033648 29 16298652967041859957
-21267235 1 18410582785792973035
-21421861 104 17752199483872723074
-21709351 56 18408036295324793932
-23402539 116 18131344207486021133
-23402655 69 18411983572312505116
-23557571 272 17775570822948941505
-23559900 14 18201717375659302488
-29717793 49 18130785642319493981
-335352 9 18337673014741117230
-34797466 226 17131840923098887988
-3545911 37 18409730664392021607
-4214541 1 18411699868179306325
-474 4 17968099775796672132
-4990 188 18131078121303123158
-5104073 3 18409166623237268176
-573450 72 18412819183637429883
-633830 44 18187085070279091638
-7495541 125 16988275499141732443
-77779 3 18411702097003458958
-9709674 26 18412552015207935799
-9981440 41 17327737804463931560
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-352.31
-10.47
-1.9
-0.69
-0.56
-0.34
-0
-1.53
--0.14
-0.31
--0.04
-0.06
-0.02
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-787.866
-
-> <PUBCHEM_SHAPE_VOLUME>
-190.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976328.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976328.sdf
deleted file mode 100644
index 072b2d65d1b37255f5c341d4ac1f5f8f88867ea2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976328.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-11338239
-  -OEChem-10052115183D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -7.0551    1.7439   -0.5076 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3145    0.3788    0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3537   -0.8492   -0.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6448   -0.5642   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6805    2.3262   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4098    1.7407   -1.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1502   -0.6611    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9638    0.3784   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7376   -0.7093    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3219    0.3753    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7135   -1.6588    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2882   -1.3923   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8211   -0.0726    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6759    1.5118   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0098   -0.8026   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8974   -0.6209    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9249   -1.4388   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4578   -0.1194    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0693   -1.6366    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9500   -0.1789   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4082    0.9552    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3166   -0.1876   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0295   -0.5666   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1212    0.5766    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5060    0.5735    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4314   -0.2746   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6106    1.7694    2.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4903   -0.5963   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0991   -2.4657    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9881   -1.8931   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1550    0.4647    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9552   -0.6083    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5898   -1.9743   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1853    0.3982    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4920   -2.4191    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8799   -1.1583   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3192    0.9048    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5101    0.8682    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6030   -1.3653   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5873   -1.1181   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8919    2.5950    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4833    1.1435    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6120    2.2117    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3026   -1.5459   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7070    0.1703   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3796   -0.7397   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2190    2.5489   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5907    1.1805   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 47  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 19  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11338239
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-6
-10
-9
-4
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 0.18
-10 0.04
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.37
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.14
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.69
-27 0.14
-28 0.14
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.37
-47 0.4
-48 0.4
-5 -0.51
-6 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 donor
-3 5 6 14 cation
-5 1 5 8 10 14 rings
-6 20 21 22 23 24 25 rings
-6 7 8 10 11 16 19 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00AD01FF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.9165
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18410290346028188272
-10066227 112 17917989495017110256
-10299344 5 16370725937605941546
-10319926 262 18113897203851827241
-10411042 1 17753344351347519275
-10554248 39 16343708751074143484
-11007060 377 18272080656375425839
-11135926 11 17203333286286813743
-12236239 1 16298389063409307339
-13668630 136 9007060175342154072
-13911987 19 17632289039734618919
-14028597 1 16370997460896235192
-14251764 18 16226050002789411502
-14849402 71 16443641193594922868
-14856354 85 17603591863264255635
-14933364 13 18260551121452982854
-15119646 104 14979964631840882636
-15183329 4 17346597452663132398
-15328684 2 16878212074821030600
-15352257 5 9799697008342412516
-15419008 47 18412543206578483280
-15716309 27 14923940150107063643
-1577012 14 16588023502760978048
-15849732 13 18413111671173940884
-19377110 9 16370998590392746264
-20281389 69 18201719570076263386
-21033648 29 18340758308286744289
-21130935 74 17458058253601385202
-21792961 116 18272093747630390270
-21859007 373 18340197510413164300
-23081809 10 16298383569977291906
-23522609 53 14692027919535589866
-23559900 14 16701726263473743994
-23576562 1 17987782138384380485
-249057 3 17489591178197955430
-2838139 119 16773799194755314168
-328310 630 16917070013661863944
-3663271 9 17022899047544437104
-397830 11 18126850619232485898
-4073 2 17313112933724481306
-4093350 32 18261948553999722610
-504843 32 17203039798360585759
-5758199 1 16370729236098549130
-58083652 198 15647051620335108367
-58260988 114 13480002159652593441
-58902169 19 15123787396889457576
-59755656 520 17203609302629116399
-6669772 16 17846507989206778695
-6691757 9 17458634419833548051
-9953998 17 18271534173991132651
-9962374 69 13190631606305126874
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.28
-26.4
-1.74
-1.61
-28.28
-0.5
-0.21
-6.37
-0.28
--0.73
--0.09
--0.6
-0.36
-4.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1213.335
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976376.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976376.sdf
deleted file mode 100644
index ac1646c05caf919defa5a20f2de4f5e4940e82ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976376.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-49830756
-  -OEChem-10052115183D
-
- 52 56  0     1  0  0  0  0  0999 V2000
-    5.2687   -3.1620    0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3768   -1.5696   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6793    0.9589    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0724   -0.1755    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7094    2.1410    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8307    3.6690   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6057    2.9201   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4382   -0.8075    0.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.7019   -1.1140    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6491   -2.1811   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1642   -2.5218    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8030    1.1673    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9132   -0.8728   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4416    1.3332   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8859    0.0368   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5332   -0.3746   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9676    2.6441   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3261   -0.6255    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0785   -0.5254   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1303    3.3581    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6400   -1.0274    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2353   -0.9273   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0945   -1.1783   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3808   -0.9609   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3963   -1.7319   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3771    0.4232   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4044    0.2653    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4081   -1.1188    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3889    1.0363    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4860    0.9213    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1393   -0.0756   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7844   -1.1204    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2498   -0.4107    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7111   -2.3422   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0854   -2.3414   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1080   -2.5158    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7212   -3.0970    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9031   -1.9538   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0139   -0.5167    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7351   -0.3331   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7959    4.2016    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3013    3.8844   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0654    2.1803   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2802   -1.2379    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5842   -1.0425   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4038   -2.8103   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6107    1.0499   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1945   -1.7293    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3770    2.1162    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2178    1.9466    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6772    0.3652    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3612    1.3820    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 42  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830756
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-18
-33
-28
-26
-17
-38
-19
-51
-32
-40
-58
-22
-5
-43
-44
-41
-6
-47
-54
-20
-24
-31
-15
-30
-55
-3
-56
-48
-46
-25
-29
-11
-42
-50
-37
-53
-2
-34
-57
-35
-14
-16
-13
-52
-39
-4
-21
-7
-12
-45
-10
-49
-8
-9
-27
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.28
-11 0.28
-12 0.11
-13 -0.3
-15 -0.05
-16 0.05
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.17
-20 0.47
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.42
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-52 0.4
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 7 cation
-1 7 donor
-3 4 5 12 cation
-3 5 6 20 cation
-5 1 8 9 10 11 rings
-5 4 12 13 14 15 rings
-6 16 18 19 21 22 23 rings
-6 24 25 26 27 28 29 rings
-6 5 6 12 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.5711
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.251
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 18060696191496843733
-10595046 47 18127125510098041751
-11370993 144 18261392307909539583
-11399510 152 18121224444229735827
-11405975 8 18338512053212930758
-11475781 23 14620797093885284517
-12107183 9 18342457015318660815
-12166972 35 17894919520273138701
-12236239 1 18131069372149078119
-12422481 6 18131066000436136340
-12616971 3 18272929453412986295
-13167372 99 18272656761828998969
-13533116 47 18333731334164285882
-13617811 41 8934708968755985071
-13673619 4 17603582989587327246
-13782708 43 17458336420915304547
-13785724 45 18127417757090653398
-14114211 80 17394177959446888604
-14294032 229 16772961462365645719
-14341114 176 18334015021064939413
-14347424 109 18413105065493244368
-14849402 71 18262242226029295612
-15021287 119 18342164575311458647
-15183329 4 18272086106382255191
-15238133 3 17561361815957827562
-15250474 111 18057026128889575126
-15348495 7 18334298712292488003
-15352257 5 16588027883485800203
-15419008 145 18338234839350362377
-15475509 35 17240751862209173994
-15475509 84 18202561748739312048
-1577012 14 18201721795059343749
-15840311 113 17274816926575378210
-19301679 30 18122623847881385706
-19302320 297 18270977777888961737
-20715895 44 17846226553110833341
-21130935 74 18335423512793548875
-21150785 3 10591754369192205243
-21421861 104 18337658803095345536
-21792964 463 18189637079464755669
-22033318 11 18199203805683340113
-22122407 14 18271258217493249865
-22149856 69 11169902871643727565
-2303208 19 17240194430814181559
-23081809 10 18059570338913917975
-23569943 247 17604977144651832147
-24771293 8 18128798894398134330
-249057 25 17988629853163853359
-2838139 119 18342171147297418461
-312425 54 18041562537542975867
-3663271 9 18338518650878660179
-3680242 22 18341622529143467985
-4073 2 18043534025973105274
-4093350 32 17846781845564580476
-4144715 1 18335991951646147659
-44880568 143 12823307771526908347
-5104073 3 18338517551287787739
-513202 73 17967809406296347005
-5470011 282 10159696877153351769
-6058803 2 17912632794240717670
-6299153 45 18343026558299868761
-86090 222 16950568735573074642
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.85
-19.59
-3.3
-1.44
-27.85
-2.39
-0.1
--2.97
--10.32
--6.14
--0.37
-0.45
--0.66
--2.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1289.363
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976420.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976420.sdf
deleted file mode 100644
index 45a7698f588f500fb0bb3859bbbc33ec3cb565f1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976420.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-24755603
-  -OEChem-10052115183D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    5.2699   -0.7342    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6732   -1.3198    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3569    0.9469   -0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0238   -1.9074    0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9500   -0.1558   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7755   -0.1902   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8352    0.8987   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4947   -0.1646   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2842   -0.1813   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1386    0.3516   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4933    2.3314   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0089   -1.0263   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1817   -0.6850    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2023    0.3474   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5765   -0.6935    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5971    0.3390   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3258   -1.0923   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4372    1.2073   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0551    2.9467    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3853    0.0757   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2246   -1.2943    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7049    2.4853   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3608    2.8928   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2844   -2.2499    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6468   -1.0852    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6865    0.7468   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0712   -1.1084    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1281    0.7419   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4175   -1.1733   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0677   -0.7180   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9346   -2.1125   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5282    1.1366   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1914    1.7027   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1029    1.8536    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8396    2.8420    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8447    4.0131    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1493    2.4665    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2396   -0.7838    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3739    0.5195   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0848   -1.9533    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24755603
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-3
-14
-7
-5
-12
-2
-9
-4
-13
-8
-6
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.68
-10 0.26
-11 0.18
-12 0.11
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-2 0.03
-20 0.16
-21 0.16
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.57
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-5 -0.2
-6 0.42
-7 -0.18
-8 0.05
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 19 hydrophobe
-1 2 donor
-1 3 acceptor
-3 2 4 12 cation
-3 6 17 18 hydrophobe
-5 2 5 7 10 12 rings
-6 3 4 10 12 20 21 rings
-6 8 9 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0179BD9300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.5206
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.878
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11045515 52 17531242855399928029
-11315181 36 18261115171065887276
-12107183 9 17541651721621007696
-12166972 35 17894352189706387164
-12236239 1 17967531268165911279
-12516196 113 18272369806436835369
-12788726 201 18335980861887440201
-12916748 109 18411702076198451048
-13288520 33 18411420609458409623
-13533116 47 17894906296638436394
-13760787 5 16081372934460315694
-14341114 176 18411985754361723612
-14386348 63 17632580448169052695
-14787075 74 18261671575156807912
-17349148 13 17603308141839709752
-17834072 33 18113899360062566054
-17844677 252 18342465820281133976
-17862501 102 18114178623188979128
-1813 80 14692580926903217624
-18222031 100 18130494332210618383
-18681886 176 18334294309976986762
-200 152 17967532384978695091
-20510252 161 18342176605414724977
-20600515 1 18200328692215322461
-20645477 70 14996276982208567730
-21033648 29 17059760135883764104
-21267235 1 18261683644431816171
-2297311 6 18343311348606177252
-23175994 123 17060621105170344969
-23352939 185 17988931105990806032
-23402539 116 18412541016049287895
-23557571 272 18131076987073411396
-23559900 14 18410570725403499576
-26918003 58 17240485818785940307
-300161 21 17894341181631048679
-3004659 81 18260270758909764350
-335352 9 18410571808837343989
-34797466 226 18202010962348926996
-474 4 17386576893998385172
-5104073 3 18335704974257103768
-542803 24 18131915961621083122
-59755656 215 18340491071195770078
-67856867 119 18115592698164083620
-7495541 125 17989201581851157104
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-12.58
-1.94
-1.02
-4.15
-1.35
-0.05
--3.4
--0.68
--1.49
-0.35
-1
-0.02
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-899.476
-
-> <PUBCHEM_SHAPE_VOLUME>
-223
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976455.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976455.sdf
deleted file mode 100644
index 8df866852842b005557b67b4f5cf923c6e3a9715..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976455.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-24858859
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -5.1751    2.6625    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3401    3.0672    1.0832 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3336    3.0451   -1.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3757   -1.8735   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5303   -0.4316   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6573   -3.1381    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6614    0.4477   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8463   -0.5150   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9350    2.0698    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8827   -0.8563    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9158   -1.8168    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5576   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1888    0.5152    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5139    0.9411    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2319   -1.3629    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5365    0.0006    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2882   -2.6735   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8351    2.3969    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3648   -3.5371    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9100   -0.7384   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0695    0.5865   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6043    1.8560   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1770   -0.3013    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7118    0.9682    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4237    1.2852    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0510   -2.0797    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5796    0.3045    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6839   -3.1372   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3244    0.5601   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2171   -4.6122    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1377    1.3193   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9912    2.7500   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8017   -1.1859    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7812    1.1390    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24858859
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-20
-8
-7
-6
-3
-16
-19
-2
-12
-15
-5
-10
-14
-13
-9
-18
-4
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.34
-11 0.31
-12 0.12
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 1.16
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 0.16
-23 0.16
-24 0.16
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-6 10 11 13 14 15 16 rings
-6 6 10 11 12 17 19 rings
-6 8 9 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B50EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.0437
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18410011044516432384
-10411042 1 17834114526388688039
-10595046 47 18263643034529851534
-10670039 82 18410285930432633680
-11135609 187 18264759971125544437
-12107183 9 18191296079955582986
-12390115 104 18342471304716864353
-12788726 201 18263070184303033803
-13073987 5 18335135440978777186
-14251757 5 18341613749918994512
-14251764 75 18126575509582333505
-14347329 18 18341044147208853472
-14508225 48 17767390650366672151
-14598715 104 17844514699896830552
-14739800 52 18267283487390755800
-14790565 3 18266743471897906624
-15042514 8 18192436496646527547
-15183329 4 18410573990279939810
-17844677 252 18337961211494594036
-20645477 56 18413111679542679811
-21033648 29 18272077327669900216
-21065198 57 18339360881238551270
-21236236 1 18411698798621679965
-21279426 13 18270687463763527942
-21315763 129 18340205301862991134
-21315764 268 18339919432892617684
-21756936 100 18342449352970313542
-23559900 14 18199746011339892210
-245318 6 16521606635645499180
-283562 15 18410572895237898403
-350125 39 18411702110468752657
-4073 2 18042126621916350546
-4214541 1 18338516447586550918
-441001 317 18411418436036035714
-445580 37 18337684113263865636
-5104073 3 18187086104939124682
-5283173 99 18413108385856359584
-531348 171 18131632287906629766
-5969126 39 18127685136090076719
-6299153 45 18263076627090879818
-6327066 14 18262794056766003501
-636775 72 18268988873171384904
-6700243 42 17480341123468801366
-7808743 9 18410007745295285923
-9981440 41 18334863805355741899
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.31
-14.6
-3.81
-0.65
-23.55
-0.28
-0
-9.07
-0.01
--5.28
-0
--0.23
-0.2
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-972.425
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976732.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976732.sdf
deleted file mode 100644
index 249e06062227b9f8b647ae3161fbefa4f63fc2b3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976732.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-49830801
-  -OEChem-10052115183D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-    1.0871   -1.0921   -2.3654 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4538   -4.8488   -1.0269 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8125    0.4425    2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1531    0.5817    1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4837    1.4794   -0.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1087    1.0897    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4435    0.7246   -0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5247    2.1428   -0.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4865   -1.1046    0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6500    3.1139   -1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8772    0.0332    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3272   -0.1040    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8109    1.1748   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9442    0.5279    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3597   -1.3387    2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0161    1.0502    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7233    1.2618   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4280    2.7073   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1985   -0.8357    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9759    0.0916    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9344    2.5983   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1538    3.2711   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2573   -1.8681   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7238    2.2961    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9581    1.9866    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7271   -1.9620   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8716   -2.7812    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1889   -2.9688   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0446   -3.7878    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5748   -3.8817   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1174   -0.4898   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5242   -0.8523    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7076   -1.2867    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1768   -1.7221    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5407   -2.0672    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8301    0.8198    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4267    1.0651    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6630    2.0687    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9220    2.9824   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0648    4.2296   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1674    0.5185    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2714    3.2613    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7908    2.5965    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2735   -2.7215    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6021   -3.0416   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3459   -4.4983    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 19  1  0  0  0  0
-  9 20  2  0  0  0  0
- 10 18  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830801
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-18
-35
-33
-46
-93
-21
-80
-40
-3
-91
-1
-68
-49
-73
-23
-16
-60
-54
-65
-26
-72
-57
-64
-5
-95
-41
-44
-69
-4
-83
-9
-11
-62
-14
-42
-45
-32
-7
-86
-51
-87
-79
-39
-77
-19
-75
-48
-58
-88
-43
-78
-8
-67
-12
-25
-53
-38
-28
-20
-70
-50
-74
-36
-66
-56
-82
-81
-89
-55
-52
-10
-94
-31
-22
-34
-90
-6
-63
-13
-59
-15
-30
-76
-92
-47
-37
-61
-84
-29
-27
-24
-17
-85
-71
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 -0.34
-11 0.28
-12 0.18
-13 0.01
-14 -0.24
-17 0.52
-18 0.14
-19 0.17
-2 -0.19
-20 0.25
-21 -0.14
-22 -0.11
-23 0.05
-24 -0.18
-25 -0.07
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.19
-39 0.15
-4 -0.14
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 0.51
-6 0.33
-7 -0.65
-8 -0.34
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 7 acceptor
-3 11 15 16 hydrophobe
-3 5 10 18 cation
-3 5 8 13 cation
-3 6 9 20 cation
-5 4 6 20 24 25 rings
-5 5 8 10 13 18 rings
-5 6 9 14 19 20 rings
-6 23 26 27 28 29 30 rings
-6 5 7 17 18 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.4087
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-63.889
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18129670818959429313
-10675989 125 16104739038461959455
-10906281 52 18187650142099994581
-1100329 8 17975679907869350151
-11488393 25 17841156554634932110
-12035758 1 18201438014018043682
-12156800 1 17836958910764447406
-12422481 6 18411143549428485330
-12553582 1 17970938638158693571
-131258 38 16230280017000116114
-13140716 1 18265609879905480144
-1361 2 18266437872818083573
-138480 1 17188111411294065062
-140371 6 18043249037682323349
-14117953 113 18337393846447045055
-14223421 5 18047750399425029253
-14363568 33 17982181014907872439
-14725015 67 17249773144893520257
-14866123 147 18265872758296551458
-15324884 4 18334856061387015820
-15338160 23 17625251293196639336
-17138139 8 17269146844327248133
-19591789 44 18266445522049238198
-1979834 28 18266203698247365561
-20261772 1 18336546135449881664
-21033648 29 18270099284772024176
-21133410 32 16384018844055328939
-21202864 24 18269552904785644536
-21796203 349 17753644465063314769
-23419403 2 17128497308449591286
-23559900 14 17754180782082035444
-469060 322 18045760523907232259
-6004065 56 18336263557273237329
-6287921 2 18056231070687705763
-6438718 38 17914333730476627158
-7226269 152 15097907500259437661
-81228 2 17834924818975283120
-9709674 26 17903067833569280565
-9981440 41 18122316035405307513
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.21
-8.2
-5.18
-1.9
-0.78
-4.28
--0.16
--4.71
--6.53
--1.28
-2.61
--1.35
-0.1
-1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1261.241
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976872.sdf
deleted file mode 100644
index 25398ca04c23f3fdcd07ff46636a42aaae0be75a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976872.sdf
+++ /dev/null
@@ -1,183 +0,0 @@
-22402079
-  -OEChem-10052115183D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-    3.1081    1.4511   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0388    0.5221    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3063    0.7276    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1962   -0.7237   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3320   -0.8460    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8336   -0.4974   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1327   -1.5145   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6996   -1.2399    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0478    1.4919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6619   -0.2988    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3364    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2214    0.2297   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5835   -0.4182    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0137   -2.5856   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9555   -2.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7395    2.5303    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4663   -1.7048   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7103   -0.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1423    1.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6956   -1.0477   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7014   -1.0292    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3602    0.3514   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  7  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22402079
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.57
-13 0.06
-14 0.15
-15 0.15
-16 0.15
-17 0.37
-18 0.15
-19 0.15
-2 0.6
-3 -0.71
-4 -0.49
-5 -0.2
-6 0.35
-7 -0.15
-8 -0.11
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 1 acceptor
-1 4 donor
-5 2 3 5 6 7 rings
-6 2 5 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0155D41F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-25.9941
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.407
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18412542119718998912
-11132069 177 18411975866851123128
-12032990 46 18411143562255455330
-12932764 1 17240752978568094310
-13024252 1 11602537628920021167
-13380535 76 18411138013194885535
-14144814 61 18335419058431700074
-14325111 11 18410856551086817216
-15219456 202 18130795499106265110
-15536298 74 18341332288217523300
-16945 1 18410294692551045719
-17802600 8 18411131446437660344
-18186145 218 18271531900987587836
-200 152 17561078103165875767
-20871998 184 18200880698549940511
-21267235 1 18409739468742883347
-23402539 116 18343292665350714263
-23402655 69 18198046007803352397
-23463225 33 18335136462642708762
-23559900 14 18271805684279329478
-2748010 2 18266467494833042175
-5104073 3 18410292536218968768
-6333449 129 18412824681464496495
-69090 78 18201715171608045062
-7364860 26 18195526982928798318
-9709674 26 18412550915975941350
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-246.72
-7.36
-1.51
-0.59
-5.48
-0.12
-0
-0.79
-0
--0.58
-0
--0.04
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-528.068
-
-> <PUBCHEM_SHAPE_VOLUME>
-136.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1976936.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1976936.sdf
deleted file mode 100644
index 64c94b31ea7494cc6af3550898d467d7cbe3873d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1976936.sdf
+++ /dev/null
@@ -1,431 +0,0 @@
-49830330
-  -OEChem-10052115183D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-   -0.0616   -5.0805    0.3919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7240    2.0455    2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3867   -0.7779   -0.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0670   -0.6928   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1254   -2.7248    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4381   -0.2837    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5390    2.0979    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4862    0.6502   -0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.4675    1.4026    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7517    0.9654   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7531    1.2079    1.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.0336    0.7784   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9885    1.5593    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1999   -1.4212   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2494   -2.7859   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0426   -1.3980   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2656   -0.6572    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5067    0.7314   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0441   -3.3908    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8703    0.9312    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4721   -1.2561    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7252    1.8585   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3674    3.0926   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7376    3.1482   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6326    0.9764   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3333    2.4752    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6062    1.1158    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7981    0.3379   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7035    2.0069   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8281    0.1711    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8919    1.1123   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1962   -0.2848   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9999    2.6371    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8940    1.3629    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2410   -1.2755   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9360    1.8055    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1719   -3.3507   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7455   -2.2831    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4193   -0.4382    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6557    1.7970   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8065    3.9919   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2545    4.1023   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830330
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-143
-50
-139
-99
-13
-111
-155
-57
-147
-141
-18
-15
-149
-33
-37
-3
-109
-114
-67
-24
-131
-53
-31
-138
-126
-151
-92
-27
-150
-23
-142
-8
-120
-112
-9
-134
-59
-165
-87
-101
-152
-77
-135
-17
-93
-62
-88
-146
-46
-86
-125
-49
-28
-108
-121
-36
-128
-7
-70
-132
-159
-25
-140
-54
-51
-116
-40
-81
-97
-74
-153
-137
-148
-58
-136
-154
-124
-30
-94
-66
-76
-133
-157
-145
-130
-61
-41
-103
-144
-100
-39
-63
-122
-164
-64
-34
-55
-113
-72
-127
-65
-60
-90
-19
-79
-42
-91
-163
-95
-162
-43
-104
-161
-4
-118
-73
-85
-129
-110
-26
-96
-32
-156
-52
-2
-78
-80
-117
-6
-160
-115
-21
-119
-10
-45
-105
-106
-89
-5
-158
-20
-38
-123
-102
-69
-11
-98
-84
-29
-82
-83
-68
-14
-107
-22
-71
-16
-44
-12
-48
-47
-75
-56
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-11 0.28
-14 0.41
-15 -0.15
-16 0.67
-17 -0.05
-19 0.49
-2 -0.68
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.87
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.27
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 4 5 16 cation
-5 6 17 18 20 21 rings
-6 4 5 14 15 16 19 rings
-6 7 18 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F859BA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.7578
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18125989698097607888
-10411042 1 17473271349628413822
-10498660 4 18409170982814189501
-10670039 82 18261685834764937148
-1100329 8 17760652864581104967
-11370993 70 18410571764711758252
-11582403 64 17702926128810193710
-11595378 159 17894904144342959792
-11725454 13 17846774156998322214
-12107183 9 18334283259564282850
-12173636 292 18410011056915973055
-12403259 415 18273217525612645480
-12596602 18 16878510162625097288
-12769317 202 18200308819169177752
-12788726 201 17537453090442080130
-13140716 1 18264205799061090467
-13402501 40 18201438133586064176
-138480 1 17616253576564594279
-13878862 14 17684919212398239413
-13965767 371 17969213435110115732
-14114211 68 18048912643524641405
-14251757 17 17918280844092239440
-14251757 5 18266475380588423324
-14347329 18 18336280006634334972
-14466204 15 18048592621591183786
-14468879 13 18188219701902063265
-14508225 48 17621316175018671471
-15042514 8 18047479103616320771
-20101258 96 17326354605987710098
-20775438 99 17467306130296857341
-21033648 29 18341890818496857032
-21279426 13 18270972224548287414
-212916 134 18339633525424696578
-21524375 3 18342464728916673734
-22149856 69 18191331312089335369
-22393880 68 18269844128979382460
-23366157 5 17825395076535033643
-23559900 14 17979066086077067363
-3091708 16 9121475320827043506
-3187 122 17260442186531546658
-3298306 158 18343297033522513856
-350125 39 18264213525886734118
-3524813 1 18273214239498446976
-508706 21 18270394031070324652
-5104073 3 18190471463345652281
-5265222 85 18266193901906965950
-57124632 79 18192703445457728384
-6442390 28 18410016533035743878
-7064713 232 18333735701793085764
-7364860 26 18050006597485977999
-7808743 9 18192999433799111724
-79837 15 18334582385781160722
-84936 182 18197499528120719266
-9981440 41 18334017181280703755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465
-9.51
-4.95
-1.13
-3.49
-5.83
--0.32
--9.18
--0.55
--2.19
--0.48
-1.72
--0.66
-1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977041.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977041.sdf
deleted file mode 100644
index 68de62c536e80288eb8a100a822c11466eaac3a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977041.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-49830361
-  -OEChem-10052115183D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -2.0075   -2.7358    0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1362   -3.5130   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5648    0.1336   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9748    0.6589   -0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0258    1.5005   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4535    3.2934   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1870    3.0322    0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6451    0.0337    1.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9394    0.0912    0.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8897   -0.0404    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6916    1.0760   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7235   -1.1707   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0062   -0.7097   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4755   -0.0222    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4284    2.4915    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2624   -1.4495   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5794    0.0349   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9980   -0.0607    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3515   -2.5585   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2714    0.0144    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7940    0.0531   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3753   -0.0425    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7059    2.7593   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7075    0.0908    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5130   -4.0790    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2381    0.1392    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3566    0.1311    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4002    0.1945   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6373    0.1784    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6808    0.2417   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7993    0.2337   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1764   -2.0506   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1286   -0.7929   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4816   -2.1218    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9366    0.0654   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6832   -0.1053    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4213    0.0976   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7333   -0.0730    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5171    3.4971   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3512    2.4760    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0707    4.0384    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9159    0.0031    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4372   -4.0409    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6853   -4.5656   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9949   -4.6383    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9043    0.0523    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2444    0.0882    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5866    0.2043   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5082    0.1722    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8086    0.2848   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7964    0.2706   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 36  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830361
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-8
-3
-7
-6
-2
-13
-12
-5
-10
-4
-14
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.43
-10 -0.05
-11 -0.24
-12 -0.09
-13 -0.33
-14 0.05
-15 0.58
-16 0.18
-17 -0.15
-18 -0.15
-19 0.81
-2 -0.57
-20 0.12
-21 -0.15
-22 -0.15
-23 0.6
-24 0.69
-25 0.28
-26 0.12
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.06
-4 0.51
-40 0.4
-41 0.4
-42 0.37
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.65
-50 0.15
-51 0.15
-6 -0.66
-7 -0.85
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 5 6 23 cation
-3 6 7 15 cation
-5 4 10 11 12 13 rings
-6 14 17 18 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 4 5 6 11 15 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-128
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.5406
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18131353029570191875
-10165383 225 18272092657188784489
-10299344 5 18040151817185372898
-10411042 1 18050285075441062455
-10670039 82 18408315588843070717
-10940486 97 18335701701613271820
-11200772 48 18408889542255194210
-11315181 36 17894632577792257029
-11524674 6 17561082540242302278
-12082328 90 18411417311239953190
-12236239 1 17822287963864024265
-12741549 16 17131837616569682931
-12758862 11 18201152264572622778
-13782708 43 17703220849107550334
-13885169 127 18411698790590752030
-13947920 75 18260545623610208760
-14251764 18 17748828514629788852
-14856354 85 18409732901838270887
-150020 25 18060704992618048924
-15021287 119 17167866365663764524
-15183329 4 18408044001123895976
-15230672 131 18338514137111222658
-15276724 80 17240197717060061284
-15297060 5 18342176618753424825
-15419008 47 17775279457238270072
-15419008 91 18059276739688136432
-15439362 3 18049441440340963383
-15461852 350 18411143550414922076
-15510794 2 18060139839573342718
-1577012 14 17967812713415688624
-15876981 60 18334018323494338253
-16114785 44 17129891347412185617
-16992828 155 17460026293189347741
-20505436 4 17967810488849145387
-20609170 92 18201450142994950446
-20771845 165 18195534692315311407
-21792961 116 17632298943834205630
-23081809 10 17821445768971289954
-23198884 109 18335422361551759480
-23522609 53 17749689415297555892
-23559900 14 18201712972610942640
-23576562 1 18044668718500799604
-24771293 8 17895756331387194404
-249057 3 18410009970078023005
-335352 9 18411130326295423101
-394071 54 16008753498939533998
-397830 11 17773304850624063530
-4073 2 18187088343355862762
-44555599 121 17894920642035368660
-445580 37 18409171004489212996
-5265222 85 18269556194820744662
-57527295 17 16916498131104666925
-58260988 114 16009327512475763195
-58902169 19 17894916244056695198
-99344 41 18408882915949129994
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.47
-22.73
-3.16
-1.19
-52.62
-1.44
--0.16
--4.8
-5.77
--8.86
-0.18
-1.7
--0.03
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1302.594
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977128.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977128.sdf
deleted file mode 100644
index 7884f7c2688cabb119dbca49817cd377c6840e36..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977128.sdf
+++ /dev/null
@@ -1,443 +0,0 @@
-49830471
-  -OEChem-10052115183D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -5.4105   -0.9659   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9564   -0.7479    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6568   -4.1819   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4729   -3.1170   -0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0705   -0.7970   -0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5694   -2.5138   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5330   -1.6964    0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7108    5.0027   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2879   -2.5105   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3321   -3.8859   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1075   -2.6769    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0481   -1.8857    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6366   -2.1019   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3862   -2.0589    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1923   -4.6930   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0344   -4.0564   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7474    0.2976    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6112   -0.9308    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1326    1.3852    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3906   -0.3048   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1734    1.1757   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4478    2.6005    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5408    1.1590    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5295    2.1814   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8039    3.6063   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8446    3.3966   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4998    2.0233   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7232    1.6683    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6410    3.3970   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8645    3.0420    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8233    3.9063    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5758    4.2829   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0095   -0.8099    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2514   -5.7643   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9340   -4.6693   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6454   -0.1638    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1803    0.7113    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9718   -0.2710    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0697   -5.0904   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3187   -0.1440    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7195    0.2363   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6336    2.7760    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3407    2.0188   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2705    4.5523   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1219    4.1797   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5816    1.6595   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5444    1.0122    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7846    3.4385    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9486    4.9745    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 14  1  0  0  0  0
-  8 32  3  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830471
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-120
-74
-87
-88
-52
-27
-108
-115
-148
-119
-90
-109
-16
-105
-112
-99
-56
-123
-104
-58
-62
-126
-36
-13
-98
-44
-76
-146
-68
-31
-42
-69
-66
-96
-94
-97
-101
-95
-41
-30
-136
-75
-100
-79
-138
-29
-117
-77
-72
-84
-122
-12
-80
-118
-125
-83
-60
-86
-35
-46
-113
-67
-82
-28
-65
-85
-7
-142
-124
-57
-121
-63
-32
-54
-17
-102
-144
-110
-141
-127
-149
-129
-34
-55
-91
-61
-78
-50
-47
-106
-5
-38
-133
-21
-45
-73
-137
-11
-40
-53
-134
-37
-3
-131
-93
-139
-43
-143
-33
-114
-92
-8
-135
-25
-71
-10
-48
-15
-128
-20
-107
-23
-130
-59
-6
-111
-132
-22
-39
-116
-14
-140
-145
-26
-4
-103
-51
-89
-24
-64
-49
-19
-147
-1
-9
-70
-81
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 0.31
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.07
-3 0.3
-30 -0.15
-31 -0.15
-32 0.48
-33 0.15
-34 0.15
-35 0.15
-38 0.15
-39 0.27
-4 -0.71
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-6 -0.23
-7 -0.42
-8 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 5 donor
-1 8 acceptor
-5 2 6 7 14 18 rings
-5 3 4 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.992
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18261682587780671788
-10883706 163 18261668190786200669
-10917259 128 18122895694021623176
-10917259 69 18410296931073474092
-11273773 38 18411419471171153280
-11374522 34 18116424834924497421
-11410812 94 18120956134204143396
-11761917 142 18125431158775640232
-11973864 155 18056501468353267976
-11973864 220 17755310303322900228
-12107183 9 18264191557752047034
-12173638 208 17480039501545544689
-13627167 48 18270420320649403108
-13944108 23 17981894038367582240
-14251764 75 18411423890554850673
-14347329 18 18340481266148865242
-14790565 3 18411136913640598490
-14849402 71 18050568447743525498
-14932702 115 18059853991270418672
-15274700 147 17396724432555908860
-15320291 9 17473248886849248552
-15320467 1 18410853304076470769
-16067690 210 18040709226098727097
-16990350 14 18339077073851973682
-18393751 57 18335144164178934691
-19053607 189 18339350864610323008
-19302320 297 18193277386316642434
-19611394 137 17537445393950831411
-20691028 202 18341328894998271849
-21133410 127 18043534902199889908
-21315764 268 17832423090999153685
-21859007 373 17984975150028944000
-22033318 11 18114447995533653472
-22864921 10 18335140865190266724
-23398203 216 18336820918530266812
-23569914 152 10276224768822295046
-245318 6 18114758095628868364
-24893989 43 11783489247865226933
-325973 47 16681749962368704845
-437795 96 17755290172072347749
-50080093 196 17968087685743594888
-5047190 48 18409727331144296948
-50677037 204 18194391414834294609
-550186 7 18129665321512346214
-550186 72 18051409870771007911
-5776283 40 18266198140528490742
-6036956 94 18336259051689546589
-6176135 31 18267297630101441369
-6371009 1 18194935522818461731
-6608658 132 18055059123819265878
-7808743 9 18411975875430904739
-9982175 49 17532664644405002908
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-617.81
-16.46
-8.26
-0.96
-9.36
-0.05
--0.1
--19.62
--0.06
--4.21
-1.73
-0.99
--0.4
--2.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1379.187
-
-> <PUBCHEM_SHAPE_VOLUME>
-327
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977134.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977134.sdf
deleted file mode 100644
index 932943a76a4341d52562d18f20adeddefc9f729f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977134.sdf
+++ /dev/null
@@ -1,412 +0,0 @@
-49830343
-  -OEChem-10052115183D
-
- 58 63  0     0  0  0  0  0  0999 V2000
-   10.9634   -0.1819    1.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8829   -0.7556   -0.1812 F   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7320   -2.2057    0.9593 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7142   -2.6619   -1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4006   -2.2647    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4145    0.5168   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9729    1.9154   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7472    3.0138   -0.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2213   -0.4445    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9094    3.0543   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5901   -0.1551    0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8586   -0.2612    0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0719    1.1794   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7652    0.7756    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2045    0.3076    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5670    1.8629    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9821    0.6681    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5342    0.4541    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9973    2.5562   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3223   -0.7650   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4310   -1.5772   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9282   -0.4794    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1886    0.5395    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3941   -1.3504    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3016   -0.2987    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0058   -0.0444    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3121    0.7493   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2149    0.0478    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9633   -3.0927   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3687   -0.2476    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6867    0.5462   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1257   -0.1775   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6067    0.0798   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5206   -0.4862   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2721   -0.5669    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2277    0.2923   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6227   -0.0163   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4762    0.3729   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7471   -0.8991    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8026    3.2565   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5793   -0.9617   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4553   -1.4562    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0969    1.3731    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0623   -0.1237    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6504   -0.2767    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0820    1.1304   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4376    3.9020   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9029    3.1023   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7340   -3.0789   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8465   -4.1209   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7669   -0.6358    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2734    0.7969   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8996   -0.5203    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8656   -0.6132    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1966   -0.9336    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3898    0.6123   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5855    0.0549   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5569    0.7388   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 39  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 22  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 47  1  0  0  0  0
- 10 48  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 53  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 54  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 26  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 36  2  0  0  0  0
- 34 35  2  0  0  0  0
- 34 37  1  0  0  0  0
- 34 39  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 57  1  0  0  0  0
- 38 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830343
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-28
-64
-78
-4
-20
-62
-71
-11
-34
-26
-13
-30
-23
-52
-75
-17
-3
-51
-81
-27
-5
-61
-58
-37
-70
-33
-63
-7
-59
-25
-6
-2
-29
-10
-82
-32
-18
-65
-22
-31
-79
-80
-14
-43
-35
-76
-55
-56
-42
-57
-15
-9
-45
-16
-24
-49
-21
-77
-74
-50
-54
-40
-67
-19
-68
-36
-39
-8
-53
-69
-73
-72
-41
-12
-44
-66
-48
-46
-47
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.34
-10 -0.9
-11 -0.55
-12 -0.55
-13 -0.05
-14 -0.03
-15 0.05
-16 0.07
-17 -0.01
-18 0.03
-19 0.14
-2 -0.34
-20 -0.15
-21 0.08
-22 0.38
-23 -0.15
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.12
-29 0.56
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.12
-33 0.69
-34 -0.14
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 1.16
-4 -0.36
-40 0.15
-41 0.15
-42 0.06
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-5 -0.36
-51 0.15
-52 0.15
-53 0.37
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.57
-7 0.6
-8 -0.71
-9 -0.58
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 cation
-1 10 donor
-1 11 donor
-1 12 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 acceptor
-1 9 acceptor
-5 4 5 21 24 29 rings
-5 7 8 13 14 19 rings
-6 15 20 21 23 24 25 rings
-6 18 26 27 28 30 31 rings
-6 32 34 35 36 37 38 rings
-6 7 9 14 16 17 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F859C700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.3584
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.457
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18201442476050863793
-10162869 55 17676206867105845798
-10674148 151 17632857538137537731
-11061554 47 8935011364972101203
-11409948 35 12252166456858745848
-12013929 2 11746934279483370280
-12089408 11 18113623361507053940
-12498461 61 18342453750953995111
-12522641 33 7997972380152266128
-12741549 16 17132116844567069001
-14017579 151 17967538926826207374
-14202775 3 18342461405361404238
-14344974 52 18412262861916071392
-15065858 18 18059853931789429652
-15145343 6 17561083622204497120
-15247644 1 18272654520500441622
-15274700 232 18339646758863839039
-15274700 256 18413668024595743448
-15461852 350 18410295809179388813
-15510794 2 17918274272971501162
-15554971 5 17894638028754985748
-16728433 110 16343699941658096952
-1754911 235 16008748026112280559
-1818759 1 16773802493284948726
-20105231 36 18131349717428090043
-21102433 48 18260824883302342522
-21362267 20 18201717362327340023
-21591340 7 17967816033968363400
-21792965 68 10809336716733626975
-21895431 317 18408602531540600126
-232437 2 18410293606019304466
-23378982 89 16519595255722187917
-23528940 14 17774999138304120079
-3092352 35 18040155111299169610
-335352 9 17240489109179327164
-335507 130 18341896294162953980
-3525247 94 17603586322787975866
-395649 100 17531253893819150755
-3991529 128 9583524239936171703
-42767 2 11963386353886576936
-4339292 15 18343299292875921247
-4353968 344 16877939421774886749
-44280117 145 18410012105610978565
-5028188 123 18342458132748681641
-5381727 24 18259984860528461746
-54039377 194 18410012170214063063
-57676310 188 18333729092577278843
-59521270 166 18408880708841764333
-636775 8 18410293640795904159
-636783 248 13039179330372939082
-67123 10 18334577932469149888
-9663363 56 16702302335216996521
-9937071 3 16272215176251630558
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-733.29
-47.59
-2.26
-1.37
-64.36
-0.19
--0.12
--30.04
--4.08
--7.68
--0.55
-2.07
--0.24
--2.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1652.376
-
-> <PUBCHEM_SHAPE_VOLUME>
-385.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977135.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977135.sdf
deleted file mode 100644
index fff0bb310466abfeffdbc754c8e15bc594a6b2eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977135.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-11196984
-  -OEChem-10052115183D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    1.8900    1.5061    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2184    1.2268   -0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7325   -0.9141   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6519    0.1558    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6280    1.5455   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0314    0.8603    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4261    0.2948   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0437   -0.2095   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9573    0.7184   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0049   -0.0547    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6157    1.0706   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6633    0.2976    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4301    1.2275    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7588   -0.1043    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8288   -0.4595   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8586    0.4969   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5709   -1.2676    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5016   -1.2688    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5714   -1.6241   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9078   -2.0286   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1841    0.1083   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9094   -1.5773    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8458    2.2842    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8639    2.0078   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4135    0.8797   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5130   -0.4633    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8242    0.9205   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1198    1.5285   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1777    0.1273    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4543    0.4800    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5711   -0.1552   -2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5198    1.3493   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9854   -1.8776    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7646   -1.5831    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8874   -2.2161   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4862   -2.9352    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8638    0.6310   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3679   -2.3983    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 21  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 16  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11196984
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.54
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.73
-20 -0.15
-21 0.16
-22 0.16
-25 0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-5 0.44
-6 0.09
-7 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-6 3 8 16 17 21 22 rings
-6 4 6 9 10 11 12 rings
-6 7 14 15 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AADA3800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.6253
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12823291312315215791
-10378564 45 17458340840826658948
-10498660 4 12973898017827262932
-10638233 991 14129058114806752463
-10670039 82 13840537424804621854
-10730089 47 18261107491226642131
-11524674 6 17988923392794161767
-11796584 16 18409728477953241042
-11858739 19 18411418410224047004
-125118 31 10015598198468220083
-12596602 18 13686300170784414183
-12616971 3 16558749057454097501
-12670543 26 17385721391941011653
-12954195 1 18041273249947037181
-13533116 47 17775003509772821904
-13668630 136 18411142411768852606
-13685833 64 18342738516122898762
-13782708 43 18342455989201376391
-13914758 101 17560800997073128353
-13955234 65 18057320802580198624
-14251740 57 17560250102924414190
-14251752 14 17894627028995197591
-14251764 75 10446483632987810338
-14341114 328 14189282760812351414
-14347332 77 17895184459467374021
-14528608 73 14490191630633289436
-15183329 4 17822010882591345412
-15188451 53 17846214411185501042
-15475509 8 17458064837733378621
-15510800 12 18270691866147892894
-16760501 71 11383820584988812890
-17844677 252 18260268559744759461
-17857418 61 17561080323837982839
-1813 80 17418380198780169184
-18222031 100 18341901779537868868
-19784866 240 18341899571402315856
-1979834 28 15626232303586800260
-2026 5 18413106148211183831
-20567600 234 12175615191854237154
-20567600 247 18410289224551724043
-20645477 70 18334580153209919564
-21150785 3 13912326811188380875
-21267235 1 17386007317463865475
-21315764 119 17604148138395160007
-21521239 73 18113613530100060155
-21637258 2 18202559588269677287
-21641784 216 13912593927462077079
-21859007 373 16128101023236857577
-22061861 79 18335138700099052703
-22079108 93 10952046749527378332
-221357 26 16805321081085968308
-2215653 11 17676490544699276254
-22849339 104 16298964163382351883
-2303208 19 18187931724434192779
-23035841 295 17967248707232348849
-23081809 10 17846788429153846521
-23536379 177 18408040723699962605
-23559900 14 18188769569395825233
-25122255 55 18341058492389370755
-2838139 119 11097848644296033198
-29717793 49 18187083962029849260
-3004659 81 17530963575562344458
-3472631 163 12901842631223488826
-34797466 226 17822294655613365317
-3886686 26 15332686686299860526
-4058900 60 14635417240176638105
-4340502 62 12967132705148300060
-465052 167 18343025501621869230
-5104073 3 17275110521928433608
-531348 171 18343578530791524655
-5364581 5 11815310746698051359
-5718773 13 18265050229194265586
-59682541 52 17240475888632063586
-59755656 215 17967527956920550387
-6438161 24 18334003991404521450
-8988823 20 17775280595456785304
-960060 61 17313111847856766806
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.92
-17.91
-1.68
-1.42
-4.26
-0.36
-0.12
-10.12
--4.64
--1.31
--0.02
--0.87
--0.04
-0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-955.567
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977138.sdf
deleted file mode 100644
index e69d634ca8fc3e6a7941b32b81ce8fcb34e8029d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977138.sdf
+++ /dev/null
@@ -1,562 +0,0 @@
-49830640
-  -OEChem-10052115183D
-
- 42 45  0     1  0  0  0  0  0999 V2000
-    2.8388    1.5090    1.6718 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8628   -1.5876   -0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8377   -1.1562    0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4978   -1.3326   -0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9944   -0.6596    0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7219   -4.1180    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6510    4.4159   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0875   -0.1828   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5267    0.1511   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9100    0.2097    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6752    0.2596   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5776   -2.1428   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6872   -1.9397    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2661    0.4949    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8229    0.9912    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5579   -0.3833   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1075   -1.6292    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9351    1.1901   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6933    1.8323    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4676   -3.5110   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7973   -3.3078    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3780    2.5159   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1502    1.2970    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8852   -0.0774   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7320    2.8335   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1814    0.7627    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4246    3.5649   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4513    0.3553    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5599   -2.2264   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8708    1.3286   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6096    0.0933   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2233   -0.2826   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3502   -1.0406   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3760   -2.6701    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8812    0.9708   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7431    2.0892    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3246   -4.1732   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7203   -3.8514    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0624    3.8696   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3804    1.9510    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6883   -0.4935   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2148    1.0008    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 27  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830640
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-215
-22
-171
-54
-58
-183
-64
-100
-48
-94
-257
-18
-211
-252
-271
-282
-43
-72
-155
-20
-97
-158
-101
-287
-228
-281
-145
-73
-1
-198
-229
-87
-117
-232
-106
-62
-189
-201
-80
-146
-192
-204
-273
-288
-138
-38
-93
-77
-297
-302
-272
-166
-119
-230
-88
-6
-245
-219
-118
-240
-53
-180
-114
-168
-122
-176
-163
-151
-248
-86
-184
-196
-270
-109
-26
-140
-85
-231
-126
-284
-237
-56
-108
-195
-292
-217
-238
-45
-55
-91
-29
-9
-278
-46
-301
-291
-224
-90
-81
-25
-190
-210
-268
-102
-115
-67
-104
-4
-135
-75
-279
-267
-299
-214
-286
-66
-296
-32
-178
-266
-110
-225
-269
-17
-36
-83
-274
-103
-209
-227
-21
-84
-105
-12
-107
-144
-177
-283
-260
-165
-23
-159
-197
-111
-96
-264
-61
-11
-218
-52
-254
-124
-149
-289
-10
-261
-5
-213
-113
-136
-98
-130
-241
-235
-294
-263
-285
-129
-162
-182
-251
-226
-99
-13
-156
-24
-234
-290
-142
-188
-139
-49
-170
-300
-37
-69
-275
-193
-277
-47
-79
-249
-19
-133
-15
-187
-242
-150
-246
-160
-39
-63
-82
-167
-256
-280
-157
-65
-128
-70
-276
-208
-161
-206
-125
-259
-78
-154
-76
-174
-71
-147
-34
-191
-8
-59
-74
-179
-205
-236
-216
-181
-51
-42
-247
-57
-28
-173
-186
-127
-132
-60
-7
-41
-92
-33
-258
-16
-223
-121
-194
-265
-220
-200
-134
-239
-293
-50
-233
-244
-120
-175
-3
-199
-153
-295
-212
-141
-253
-123
-298
-152
-112
-164
-169
-255
-172
-68
-27
-31
-221
-148
-30
-202
-89
-185
-250
-222
-40
-243
-44
-131
-95
-116
-14
-207
-262
-137
-143
-35
-203
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 -0.15
-12 0.41
-13 0.29
-14 0.23
-15 0.19
-16 -0.15
-17 0.04
-18 -0.15
-19 -0.15
-2 -0.87
-20 0.16
-21 0.16
-22 0.07
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.48
-29 0.4
-3 0.33
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.62
-7 -0.56
-8 0.51
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 cation
-1 2 donor
-1 6 acceptor
-1 7 acceptor
-3 3 4 13 cation
-3 3 5 17 cation
-5 3 5 10 14 17 rings
-6 10 14 18 19 22 25 rings
-6 4 6 12 13 20 21 rings
-6 9 15 16 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.9691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10256941 240 17535999231117427052
-10319926 262 18340474643852789058
-10411042 1 17834116729353554475
-10670039 82 18262249845754388284
-1100329 8 18120941856993696407
-11135609 187 18192421980174129413
-11370993 70 18338795619832894109
-11595378 159 18040704853874402824
-11725454 13 17846775222013405966
-12107183 9 18263070034516884882
-12596602 18 17023188292132706416
-12838862 33 18337095805681220613
-13140716 1 17975705205691115851
-13402501 40 18272369780387866232
-13561361 72 18339068402366218336
-14117953 113 18335139756909538581
-17818456 19 18261679263654670102
-19611394 137 17970082238733952747
-21033648 29 18130217246600742464
-21133410 127 17753337457144573756
-21279426 13 18271532975378531510
-21792961 116 17917444116772000796
-21796203 349 17756750572917179385
-22122407 14 15647054867267126303
-23559900 14 17979631234578542356
-25019877 29 17417259865330557343
-350125 39 18192717743483166462
-3524813 1 18130783494619821432
-3882209 13 17262408096148039022
-392239 28 18341899592967154641
-4046055 25 16839641451341349878
-469060 322 18265356004720676865
-474144 1 17678193782690069876
-50150288 127 16269404678138859033
-508706 21 18342166817183964994
-5104073 3 18263370200684716251
-513202 73 16299496168687222178
-550186 7 18342751736317151286
-7064713 232 18334018267648849812
-7808743 9 18410290354655007122
-9981440 41 18261681393779633747
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.49
-11.93
-4.71
-1
-11.76
-0.31
-0.06
--4.99
--1.81
--4.38
-0.1
-1.14
--0.31
-1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1151.674
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977148.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977148.sdf
deleted file mode 100644
index 6c5146d70cf909f28284c71256a80392f320a8e9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977148.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-49830363
-  -OEChem-10052115183D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-    4.0405    0.9977   -1.4424 S   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4281    2.2593    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6919   -0.4159   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1732   -0.7662   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5476   -0.4293   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5554   -1.9937    1.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2174   -0.7753   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2580   -1.4462    1.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7162    1.1507    0.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0138    0.9173    0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7192   -0.3249    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0047   -0.1827   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7895    0.5532   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0781   -0.9410    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4005   -0.8097   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3782    0.7069   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5295   -1.2538    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3736    1.3194   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7785   -1.8254    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4952   -0.4344    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9046   -1.0063   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5451   -0.0780   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0635    1.6395    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9161   -0.0971   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3513    1.0031    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9098    0.0702   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4282    1.7878    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2935    1.3062   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8019    0.4572    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3253    0.4891    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4199    1.0665    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5237   -0.5102   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9113   -0.3548   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7130    0.6447    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8167   -0.9321   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3036   -1.7919   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9085    2.0572   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5449   -2.4601    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6134   -0.1739    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3758   -1.3121   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2160   -0.8105   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6432    2.2581    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5619   -0.8496   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0276   -0.1777    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5596   -0.5740   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7581    2.5182    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4374   -0.9425    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1757   -2.1282    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3237    1.5351   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2026    1.4002   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9603    1.8500    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9516    1.6487    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7044    3.1361   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2791    1.8461    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7293   -1.0048   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5618    1.0981    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9004   -1.7122   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8342   -2.7256   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.3733   -1.9953   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9344   -1.4620   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 53  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 33  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 47  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 52  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830363
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-38
-10
-15
-23
-17
-5
-19
-12
-36
-9
-13
-32
-29
-35
-39
-4
-34
-31
-11
-28
-7
-18
-25
-27
-22
-33
-16
-8
-21
-26
-14
-6
-24
-3
-20
-30
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.08
-10 -0.55
-12 0.04
-13 -0.05
-14 0.05
-15 -0.05
-16 0.05
-17 0.41
-18 -0.11
-19 0.16
-2 -0.68
-20 -0.3
-21 0.14
-22 -0.15
-23 -0.15
-24 0.26
-25 0.12
-26 -0.15
-27 -0.15
-28 0.28
-29 0.69
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.15
-33 0.08
-34 -0.15
-35 -0.15
-36 0.28
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-5 0.31
-51 0.37
-52 0.37
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.62
-7 -0.71
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 6 8 17 cation
-5 1 11 12 13 18 rings
-5 5 7 15 20 21 rings
-6 16 22 23 25 26 27 rings
-6 30 31 32 33 34 35 rings
-6 6 11 12 14 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.1765
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.163
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18259703385383121517
-10162869 55 17894633660018488237
-10299344 5 18335702729007020067
-10533779 47 14476969973692990191
-10883706 142 18413107239907271474
-11135609 127 14490773285834463134
-11409948 35 11530747203835139544
-11456790 92 12535626086090233859
-11534866 41 16343706517016008174
-11607047 74 17987795358167474296
-12013929 94 18131633400677341343
-12089408 11 18411982416913503161
-12144603 126 18413670222896305935
-12522641 24 18343579677395572080
-12559415 90 13406790038943666375
-12664476 115 15791447136963579687
-12838862 33 17240482520340747488
-13947934 56 18336266864192612547
-13947947 74 17676489436951466953
-14118638 360 17313378977516400465
-14251764 46 18410575080368118132
-14251920 17 18201437013570160640
-150020 25 15936130760114388641
-15065858 18 17703791379588448453
-15183329 4 17821444652459173609
-15510794 2 16988848267727937911
-15840311 113 18343865541934269252
-15890870 6 18333448742876679211
-16120349 18 18261114102062681772
-16728433 110 18410011061754486329
-1818759 1 18202565073428555407
-20105231 36 17560803204211720918
-21362267 2 15864354713160353044
-232437 2 17775004587725230047
-23522609 53 18194429778664272801
-24893992 56 9439107755144849045
-249057 3 17676212389906352215
-3092352 35 17988926653248819326
-335352 9 18114185237064192079
-3383291 50 17203607117477206407
-4874694 18 16660083299774485426
-54039377 194 18202282507598619453
-57303763 39 17131826637747278111
-6081469 158 11530481138820732614
-67123 10 18202566172164651556
-9962374 69 18059849593424158909
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-697.22
-41.73
-1.71
-1.43
-52.06
-0.09
--0.1
--6.65
-10.9
--0.75
--0.3
--0.69
--0.45
--2.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1528.039
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977223.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977223.sdf
deleted file mode 100644
index be4d2a5378fae717b265e76bed21da0eaaad4162..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977223.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-25164472
-  -OEChem-10052115183D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    5.9231    1.0680    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2648   -0.8212   -0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9668   -2.6950    0.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6080    0.6970    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5233   -1.4745    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4784   -2.4578    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6054   -1.8749   -0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2541   -1.3715    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6072   -2.7024    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0463   -2.0689   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9033   -1.0395   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4783   -0.6720    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4333   -1.7506   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6767   -3.7438    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3359   -3.3974    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2769    0.0221   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9140   -0.7002   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4822    2.9565   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8807    0.9967   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7821    1.4807    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7179    3.8531   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8361    0.5603    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4833    2.3338   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3926    5.3085   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3942    1.4609    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0413    3.2342    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9967    2.7978    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6236    0.0006   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9758   -4.7750    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4041   -4.1957    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0556   -0.6274   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8279    0.5520   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5746   -3.4883    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4454    0.0855   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7331    1.1909   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7651    3.2822    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9922    3.0463   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1890    3.7874    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4585    3.4943   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1594   -0.4770    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7384    2.6864   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9581    5.4103   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3013    5.9170   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6803    5.7103    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1391    1.1214    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7316    4.2752    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4313    3.4991    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 28  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164472
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-112
-48
-30
-109
-36
-86
-95
-83
-39
-114
-104
-45
-29
-54
-63
-31
-75
-98
-50
-44
-77
-99
-110
-78
-35
-20
-108
-82
-106
-22
-102
-74
-56
-65
-37
-53
-90
-59
-6
-34
-19
-94
-26
-52
-79
-113
-66
-33
-107
-91
-40
-2
-70
-67
-88
-17
-76
-43
-92
-71
-55
-23
-12
-89
-60
-62
-24
-57
-103
-97
-100
-13
-18
-47
-81
-51
-49
-111
-105
-14
-28
-46
-69
-32
-80
-15
-27
-85
-7
-8
-101
-21
-25
-73
-96
-93
-9
-84
-68
-61
-58
-87
-42
-41
-72
-16
-10
-4
-11
-64
-38
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.05
-11 -0.15
-12 0.35
-13 0.17
-14 -0.15
-15 -0.15
-16 0.4
-17 -0.3
-18 0.06
-19 -0.14
-2 0.31
-20 0.57
-22 -0.15
-23 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-33 0.27
-34 0.15
-35 0.37
-4 -0.49
-40 0.15
-41 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.71
-6 -0.23
-7 -0.42
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 24 hydrophobe
-1 3 donor
-1 4 donor
-5 2 6 7 13 17 rings
-5 3 5 8 9 12 rings
-6 19 22 23 25 26 27 rings
-6 8 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-017FFAB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.1596
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.688
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 17986968366288025137
-10429389 16 11743560930174499339
-11070050 100 16950844708928235410
-11101153 10 18412256221822629605
-11135609 201 18339926034167246091
-11479125 193 18410581711982987577
-1200032 147 18186806911502605888
-12788726 201 17346039944407233505
-12975358 362 16839970923622312889
-13398642 44 18041857206237428357
-13885169 86 18412267229143534865
-14251764 75 18411422838261813836
-14347329 18 18340198712987969000
-14429114 114 18339919428149452360
-14790565 3 18411418422971766268
-14849402 71 18336547093280641338
-15081414 286 18123466068691162430
-15142526 21 18260548909540161747
-16728433 281 17829904475250086724
-16760501 71 18409452449495909673
-1768 23 17488198002159934641
-1768 85 18335701594450118141
-19302320 297 18195813955579478641
-19438510 23 18187925144518201232
-20691028 202 18271523088269175993
-20737093 172 16160140676100833320
-21307412 95 9653928124612942514
-21315764 268 18046625604068632309
-22122407 14 18340216184977790899
-23569914 152 9654195207902986635
-245318 6 18114757030461271876
-2748736 6 18339911727578876928
-3103668 31 17257940291437178318
-4280585 95 9294751760784810197
-437795 171 18334285448949123533
-437795 96 17753323180694471525
-5104073 3 18113894966037326946
-5223283 242 17699032612091929950
-5364581 5 18335991913392304033
-53794403 172 18411143515490876100
-550186 72 17905888428781953007
-57724786 102 18340485582105791487
-5951187 136 18272101469923404532
-6034566 193 18272378598324795107
-6058803 2 18270095973315549391
-633830 44 18341041952312344670
-636775 72 17837205245184892240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.89
-17.28
-6.18
-0.95
-5.82
-4.83
-0.05
-22.35
--2.65
--8.77
--0.35
-1.39
-0.25
--2.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1133.856
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977346.sdf
deleted file mode 100644
index 66c111b1c56047c76affb32daffa4541f4d0b8ee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977346.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-11993789
-  -OEChem-10062121523D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-   -5.5550   -0.0904    0.0030 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9067   -2.7873   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4652    1.3198   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0171   -1.6529   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7774    1.8360   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1147    1.5716   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7271    0.7306   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9805   -0.6356    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2274   -0.4791   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8367    0.8484   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3562   -1.6789   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8368    1.6112    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3182   -1.0916    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6087   -0.7435    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1531    1.1529    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3952   -0.2085    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5103    0.2973    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4878    2.3363   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4152   -2.5904   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6726    2.6884    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5352   -2.1590    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9845   -1.7639    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9778    1.8586    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4127   -0.5865    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 17  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11993789
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 0.41
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.39
-18 0.4
-19 0.37
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.6
-4 -0.55
-5 -0.31
-6 -0.31
-7 0.1
-8 0.12
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-3 3 5 10 cation
-6 5 6 9 10 14 17 rings
-6 7 8 12 13 15 16 rings
-7 3 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00B702BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.2634
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.683
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16465301186442281675
-10608611 8 18340484573257929712
-10967382 1 18410855451828338564
-11132069 177 18341325660803021042
-11471102 20 18410853261131312580
-11578080 2 16771251772242769730
-12011746 2 18408888429536404326
-12236239 1 17846780702876484723
-12592029 89 18335421227295564299
-13140716 1 18265891556776893258
-13221675 6 18410011044020241938
-13380535 76 18412545413979955542
-13583140 156 16805591595031838905
-13862211 1 18410851075478547823
-14115302 16 18262525895770782676
-14787075 74 18342736343101588011
-15196674 1 18410573937927929381
-15309172 13 18410864239278704931
-15442244 35 18337950091782196698
-15536298 74 18342739594175527278
-16945 1 18338799038938117508
-17802600 8 18410570673737161544
-18186145 218 18341898433299441876
-200 152 18202559575675101109
-20510252 161 18272371936361300177
-20645477 70 18340205198061349526
-21267235 1 18410864235015600246
-21524375 3 18412262826474930783
-21652331 79 18409448089713876517
-23402539 116 18342450482831490623
-23402655 69 18343862216679542325
-23463225 33 18335420136663702500
-23558518 356 17611743805158558984
-23559900 14 18271804696358087600
-2748010 2 18337395928666932540
-2871803 45 18335416842465952109
-335352 9 18410575085138008406
-34934 24 18338792433478843914
-3545911 37 18411702110447640428
-366044 4 18409448102772825819
-474 4 17241616198660710172
-474229 33 18410856573115820971
-495365 180 17346025775462578064
-5104073 3 18338235968593964937
-537710 114 18411985775272259033
-54173680 148 18192996147473922923
-6333272 397 18409166601699224771
-69090 78 18413105078209386423
-7364860 26 18125160437684576318
-9709674 26 18341899618884677470
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-335.99
-9.42
-2.07
-0.61
-4.87
-0.6
-0
--1.55
-0.01
--0.18
-0
-0.1
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-719.217
-
-> <PUBCHEM_SHAPE_VOLUME>
-188.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977374.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977374.sdf
deleted file mode 100644
index 79949fd61ce4b3fa02947adf68173d90d458c7d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977374.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830802
-  -OEChem-10062121523D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-    1.4069    2.7906    1.7741 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0793    4.6516   -0.8229 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9182   -1.0446    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2373    1.1411   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7653   -1.6260    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6908   -0.8120    0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8226   -2.3800    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0177   -3.3611   -0.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5155   -2.3542    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9132   -2.0043    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1860   -0.5339    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8163   -0.0254    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6823   -0.5484   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8972    0.8201   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4300   -1.3404   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8738    1.8087   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5554   -2.7073   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4795   -0.0709    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0582   -1.3508    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7854   -2.8997   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5613   -3.4384   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6613    2.7731    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0888    1.8047   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0758   -0.2316    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4791    0.7116    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3364    3.7334    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9090    2.7648   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1216    3.7293   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9340   -2.9660    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5924   -2.8071   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8955   -2.0687    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6885   -2.6903    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7303    0.0075    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7512   -0.4945   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4879   -3.0807   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6063    0.5846    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5391   -4.4258   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2421    1.0669   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3603   -0.7288    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3210    0.7440    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9887   -0.8371    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7206    1.6808    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0536    0.8930   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4114    0.1514   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5021    4.4841    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5202    2.7623   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 20  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830802
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-23
-7
-22
-4
-21
-8
-2
-3
-6
-18
-24
-20
-9
-17
-14
-10
-15
-11
-25
-13
-5
-12
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-11 0.18
-12 0.01
-13 -0.24
-14 0.17
-15 0.52
-16 0.05
-17 -0.14
-18 0.18
-19 0.01
-2 -0.19
-20 0.14
-21 -0.11
-22 0.19
-23 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-3 0.05
-35 0.15
-37 0.15
-38 0.15
-4 -0.57
-45 0.15
-46 0.15
-5 0.51
-6 -0.65
-7 -0.34
-8 -0.34
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 6 acceptor
-3 18 24 25 hydrophobe
-3 3 4 12 cation
-3 5 7 19 cation
-3 5 8 20 cation
-5 3 4 12 13 14 rings
-5 3 9 10 11 12 rings
-5 5 7 8 19 20 rings
-6 16 22 23 26 27 28 rings
-6 5 6 15 17 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.8147
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.66
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10688039 33 18113909234118669393
-10708813 3 18126293179489769081
-11578080 2 17773290496373836160
-12422481 6 17976846206286201561
-12553582 1 18338507668742281710
-12633257 1 18130517378646530329
-12788726 201 18333726902069520058
-13140716 1 18409729581696558410
-13402501 40 18263359192942063869
-13692114 37 17978764858471948437
-138480 1 15745000071717831716
-13965767 371 18055658134439261363
-14068700 675 17916288610954265687
-14178342 30 17548967214851780314
-14790565 3 17687750854087208212
-14955137 171 18123503636928252091
-15420108 30 17555158522252582286
-17138139 8 17477432657483731925
-17980427 23 17846503677138051551
-20587220 46 14500120345107058449
-20600515 1 17917449634454496616
-2132832 1 17770197668675583679
-22182313 1 17983299218866284646
-23419403 2 17559367289148971752
-23559900 14 17832135404967756123
-3380486 145 18408891724361999423
-350125 39 18409450289639303036
-352729 6 17907572533014051894
-4340502 62 17689154504743485973
-4409770 3 18263915540786530412
-474 4 17328293061824307486
-6992083 37 18340497758570255611
-7097593 13 18122629615246529927
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-531.79
-7.92
-5.55
-1.29
-4.02
-3.15
-0.32
--4.29
-3.08
--3.39
--1.47
--0.93
-0.47
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1189.089
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977604.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977604.sdf
deleted file mode 100644
index 3127d13e4fe0ca5e0b79eba839e711ea62eed8c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977604.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830875
-  -OEChem-10052115183D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-   -3.8012    2.2277   -0.2918 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4162    1.6465   -0.3183 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3926   -2.9319    0.1994 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6138   -2.7092    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0065   -1.5964   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4508   -0.2958    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2438   -0.3304   -0.1437 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -1.4098    1.1185   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2968    1.4058    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4247    0.2937    0.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.9458    0.5629    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4083   -0.0222   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1424   -0.8664   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1112    2.5601   -0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.9000   -0.6260   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4237    0.1316   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7677    0.8073   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3715    3.2324   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9527    0.3987   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8116   -1.2111    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4916   -1.9436    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2520   -0.4398    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7838    3.1263    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1349   -2.2409    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2542   -1.5492    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6921   -0.7486    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7492   -0.5982    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7102    0.3417    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6794    1.6053    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3042   -0.5525   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3119    0.8962   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7233   -0.7715   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3611   -1.9211   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2936    2.7780   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4834    4.2767   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3410    3.1930   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6016    2.9647    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5968    4.2036    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1093    2.6572    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2613    1.1672    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2664    1.5760    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1664   -3.2761    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9589   -1.8315   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830875
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.33
-10 0.27
-11 0.37
-13 0.37
-14 0.37
-15 0.1
-16 0.1
-17 0.2
-18 0.23
-19 0.19
-2 -0.19
-20 0.09
-21 0.19
-22 0.03
-24 -0.15
-25 0.47
-26 0.71
-3 -0.19
-4 -0.57
-40 0.36
-41 0.36
-42 0.15
-43 0.5
-5 -0.65
-6 -0.57
-7 -0.84
-8 -0.57
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 cation
-1 9 donor
-3 5 6 26 anion
-5 1 8 14 17 18 rings
-5 7 10 11 12 13 rings
-6 15 16 19 20 21 24 rings
-6 8 16 17 20 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.2942
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.037
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18339060624702003082
-10411042 1 17976541933591980043
-10498660 4 18338797810646341468
-10670039 82 18188505592479324092
-10906281 52 18263100922945315242
-10967382 1 18409450323439677319
-1100329 8 18264773344756223043
-11112241 14 16699740584345295752
-11595378 159 17968361391208538296
-11646440 116 18340499962030780331
-12107183 9 17611452044273407578
-12236239 1 17385722495990173856
-12390115 104 18270131097314710057
-12403259 415 18272366469363641920
-12553582 1 18409442614089536011
-12788726 201 18261386728704486907
-12838862 33 18337092524320730173
-13140716 1 18192153917292756163
-13402501 40 18271520992098041824
-13862211 1 18409163341887872139
-14081887 123 18340759352048297296
-14765038 42 18129117649116383881
-14787075 74 18410011073852742000
-14790565 3 18337681913486502028
-15131766 46 15194136422966926360
-15196674 1 18337110047022393839
-16087824 20 18410008807624227765
-16945 1 18335140886464350391
-17349148 13 17821737117392154588
-17492 89 18192149300446389515
-17980427 23 17603598408240325973
-19591789 44 18267022941098594113
-20510252 161 18339924801500997961
-21033648 29 17846203467403135576
-21236236 1 18410855438685162284
-21267235 1 18337401525584676231
-21279426 13 18268149756456060790
-21315764 268 18409439307202354776
-21641784 216 18041857137449100797
-22122407 14 15213311819676632806
-22393880 68 18194126222563516958
-2297311 6 18341907285316606004
-23366157 5 17752209375267418314
-23402539 116 18413384354584802503
-23557571 272 18342468014608346612
-23559900 14 18339354270535277241
-23566358 2 18267869388937412319
-23569914 152 17047661986284452719
-23569914 2 16196733590829595392
-2748010 2 17687748655273890115
-283562 15 18410292489027062337
-335352 9 18409730699363540623
-34934 24 18410851070972889267
-350125 39 18409171034100719164
-392239 28 18343304768600748848
-469060 322 18261973880888844065
-5104073 3 18263084310064614595
-5486654 2 18408609183653280703
-59755656 215 18410292493132261975
-9709674 26 18338803320857481710
-9981440 41 18187366497700290226
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.82
-11.38
-3.32
-0.9
-9.37
-1.03
--0.03
-0.48
-0.08
--2.5
-0.16
-0.34
-0.23
-0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1070.839
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977619.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977619.sdf
deleted file mode 100644
index 068770a2dba43ace72bdcd5df64d01d22e4f9c0d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977619.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-49830805
-  -OEChem-10052115183D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-    2.8936   -0.0838   -1.2240 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2912   -1.8586   -1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4730   -2.0610    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0892    1.1833    0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2640    0.6613    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9107    2.2697    0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4520   -0.1744    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2533    1.5739    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8637   -0.5982    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5126   -1.1100    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9000   -0.5817   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2619    2.9496    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5239   -1.3909    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0882    3.3167    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8934   -1.5782    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2277   -0.9218   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9865   -1.5959   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3368   -2.1777   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1311    3.5911    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0553   -1.8188    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5126    4.3097    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5976   -2.1644    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1915   -0.8942   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0077   -2.5234   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 14  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 12  2  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830805
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 -0.14
-11 0.44
-12 -0.15
-13 -0.15
-14 0.14
-15 -0.15
-16 -0.11
-17 0.72
-18 0.15
-19 0.15
-2 -0.65
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.5
-3 -0.57
-4 0.6
-5 -0.58
-6 -0.71
-7 0.01
-8 -0.03
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-3 2 3 17 anion
-5 1 9 13 15 16 rings
-5 4 6 8 12 14 rings
-6 4 5 7 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.5196
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.777
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18266742372740427630
-10967382 1 18050287260750396592
-10989021 7 18341051925294087219
-11578080 2 17678151898438005020
-11680986 33 18340755031448737153
-12173636 292 17762615088729808548
-12553582 1 18411421747345713735
-12707595 3 18336545039985710311
-13140716 1 18412548708357073921
-13538477 17 18189616030129347300
-13583140 156 17557673925837716426
-14178342 30 17973994069208805410
-14787075 74 18117279366549628068
-14790565 3 18051704243445201465
-15042514 8 18193564371884015041
-15279307 12 17756148886605657586
-15375462 189 18260843604146147219
-15669948 3 18265332794458828666
-16945 1 18196092144600018284
-1813 80 18200889464314285159
-18222031 100 18129942390069018543
-19591789 44 16895686956480261162
-19868273 325 18411138008851977742
-200 152 18113335302097584410
-20097449 115 18411421751634717787
-20361792 2 18342734165110401823
-20510252 161 17911236118210635376
-20645477 70 17979907530521637223
-20671657 53 18340200903442193559
-20871998 184 18201155442937962158
-20871998 22 18339922735273737785
-20905425 154 18342463681403693348
-21029758 11 18410568530701383691
-21029758 27 18338526334063326143
-21041028 32 18339657727755411225
-21296965 67 18412263964656809155
-21524375 3 17333356909881330001
-22112679 90 18269859595199059729
-23184049 29 18411134723587332484
-2334 1 18339359785515547073
-23402539 116 18126551341700579765
-23419403 2 17901347317073568148
-23557571 272 18129382605722135348
-23559900 14 17911795779163392042
-23598294 1 18338237055204930946
-257057 1 18339632425617864389
-2748010 2 18340472461149604477
-3071541 250 18266186199870274989
-3091708 16 9064311741347610969
-352729 6 17545878227022472217
-458136 41 17397281897940548409
-54173680 148 18266178340190808664
-57096353 35 18187376432497481886
-6049 1 17774994645102858290
-633830 44 11603084046917125067
-7364860 26 17981608474349936081
-7615 1 17895197632859850246
-77492 1 17750806454390921254
-81228 2 18268995288991830833
-8863177 126 17753344359431285715
-9709674 26 17983575200490042414
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-327.02
-6.24
-3.27
-0.93
-3.94
-2.67
--0.15
--4.94
--0.38
--2.74
-0.3
-0.26
--0.35
--0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-712.311
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977634.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977634.sdf
deleted file mode 100644
index 5671df3e9c9cdb56fdc83655c6b72ece124b4ec1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977634.sdf
+++ /dev/null
@@ -1,407 +0,0 @@
-49830650
-  -OEChem-10052115183D
-
- 61 64  0     0  0  0  0  0  0999 V2000
-    2.5125   -3.7199   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5682    3.2699    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1015    3.7013    2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8731   -4.4794    0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3390   -1.0370   -0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4786   -1.7131   -0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4754    1.1963    0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0334   -2.8467   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8365   -1.1269   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4184   -0.7718   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4970   -0.3254   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6800   -0.8270    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1341   -2.6359   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8832    0.4954    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5266    0.2895    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1175   -1.7113   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1388   -1.3245   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8760   -2.7731    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5923    2.5425    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7893    3.1544   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2465    3.1814    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0426    2.5555    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0810   -1.9994   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3438   -3.4480    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3223   -3.0612   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9969    2.5687   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4814    3.7577   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3696    1.9438    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6699    3.1803   -2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4199    3.7705   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2503    1.9698   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6196    1.3536    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5582    1.3665    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6555   -2.9692   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8903   -3.5270    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5522   -0.5924   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4474    0.7542   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9786   -0.5250   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7344   -1.0918    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2954   -1.3936    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6364    0.2366    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2080   -2.8205   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6380   -2.9365   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7666   -3.2891    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4151    1.4237    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5435    0.7913    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3134   -0.5092   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6258   -3.0853    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8047   -1.6851   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5268   -4.2737    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4860    4.2260   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6673    1.8951    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3881    3.2022   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1800    4.2408   -3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9990    1.9671   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8588    0.8798    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5302    0.9045    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5842   -1.9165   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7735   -3.0472   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9384   -3.1133    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0182   -2.0605   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 21  2  0  0  0  0
-  4 35  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 60  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 45  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 48  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 27  2  0  0  0  0
- 22 26  1  0  0  0  0
- 22 28  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 50  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830650
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-48
-50
-9
-93
-59
-105
-53
-98
-29
-47
-89
-65
-101
-30
-2
-111
-57
-36
-114
-87
-15
-112
-52
-19
-71
-45
-32
-28
-26
-94
-115
-24
-70
-38
-42
-97
-16
-49
-82
-90
-34
-35
-54
-81
-88
-68
-100
-83
-113
-107
-21
-66
-92
-74
-73
-86
-12
-85
-37
-55
-44
-95
-40
-91
-108
-64
-8
-23
-96
-46
-5
-13
-61
-103
-56
-67
-104
-106
-63
-99
-102
-17
-110
-3
-80
-41
-31
-79
-77
-69
-18
-6
-60
-109
-84
-62
-75
-78
-27
-4
-51
-76
-58
-72
-20
-39
-10
-11
-7
-14
-22
-25
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.36
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.63
-2 -0.57
-20 0.09
-21 0.48
-23 -0.15
-24 -0.15
-25 0.08
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.34
-35 0.57
-4 -0.57
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 0.59
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.71
-60 0.37
-61 0.37
-7 -0.49
-8 -0.8
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 5 6 10 14 15 rings
-6 16 17 18 23 24 25 rings
-6 20 22 26 27 29 30 rings
-6 22 26 28 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AFA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.8978
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.935
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17688047713461725438
-10675989 125 18268156542072378204
-1100329 8 17981332183873875897
-11578080 2 17896299378197610119
-12677640 9 17912927180095686273
-12788726 201 18056779829853325673
-13560911 43 18261108531273632818
-14068700 675 18341050696738586494
-15420108 30 17270081279383628137
-15781502 237 18342182116032092681
-16664035 1 18341048626892144905
-20721686 56 18410858754938407666
-20764821 26 18193849145622689556
-20771845 171 18115030839400938935
-21344244 246 18339352085124833183
-21781051 124 17828767588694665195
-23559900 14 18411409627602047851
-25019877 29 17203316772169677326
-3004659 81 18190458461720809788
-3298306 158 18196370540675852751
-340366 18 17826508061586182277
-373842 8 18410011048531721218
-4573279 73 17909259527375825911
-469060 322 17900833639317067394
-5265222 85 17758126173237037812
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-676.88
-12.6
-6.95
-1.52
-16.41
-2.36
--0.18
-8.22
--1.25
--9.66
--0.18
--0.61
--1.58
--1.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1477.467
-
-> <PUBCHEM_SHAPE_VOLUME>
-366.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977681.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977681.sdf
deleted file mode 100644
index 3042cab9f719468f428caa9c8e6a2ead85090046..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977681.sdf
+++ /dev/null
@@ -1,246 +0,0 @@
-49830731
-  -OEChem-10052115183D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    2.5635   -1.9962    0.1529 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5599   -1.4398   -0.8990 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9221   -0.2833   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2066   -2.0797    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0135   -2.7603    0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9153    1.8018   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2741   -0.5205    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0663   -0.6974    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8355   -1.7801    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1841    0.2140    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3245    0.4166   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5798   -0.2214    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4053   -0.1970   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0402    1.5099    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8672    0.3975   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4829    0.6879   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1178    2.3949    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3391    1.9840    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1337    2.5692   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1809    1.4850   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0634   -2.6144    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1047    1.8547    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4338    0.3676   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0068    3.4032    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1783    2.6728    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0538    2.3358   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3867    2.9710    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9534    3.3918   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9519    1.9437   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830731
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-11
-19
-12
-14
-15
-6
-23
-4
-17
-10
-13
-24
-8
-5
-16
-21
-3
-9
-20
-7
-22
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 0.05
-11 -0.15
-12 -0.05
-13 0.19
-14 -0.15
-15 0.71
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.3
-2 -0.19
-20 0.15
-21 0.27
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.37
-3 -0.57
-4 0.3
-5 -0.73
-6 -0.73
-7 -0.01
-8 -0.2
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 1 7 9 11 12 rings
-5 4 5 7 8 9 rings
-6 10 13 14 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.2245
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.789
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17257374570908707866
-10498660 4 18410855430216904301
-12173636 292 18338797948164254158
-12346645 44 18409448046890726163
-12390115 104 18268451142336828488
-12403260 363 18411689981317519914
-12644460 14 17750230318809001482
-12788726 201 17828194729671794410
-13583140 156 16877940585289082288
-14123255 52 18409167688320532912
-14251764 75 17983870982077325473
-14739800 52 18197196244128905016
-14767858 380 18268977843414865303
-14790565 3 18055643815588502137
-14848178 96 18410853248558218696
-15196674 1 18410292514480276772
-15342168 16 18260272944737206597
-15536298 74 18270679736341960534
-17834072 32 18409453600304883144
-18186145 218 18338517409173922310
-20300324 65 18202562908316463349
-204376 136 18335424560242588697
-20510252 161 18267592475173882426
-21033648 29 16370998577312717829
-21524375 3 18410009914380643538
-22950370 63 9511463342408756160
-23402539 116 18343012294307231630
-23402655 69 18271804579707674623
-235170 7 16056605356665459380
-23559900 14 18201999872817422698
-245318 6 17389117929679193180
-283562 15 18045218494803775235
-335352 9 18409168771628471798
-3472631 163 18271528577052731373
-394222 165 18261949652914998122
-474 4 18334576802322915521
-5104073 3 18259987054470572162
-6328613 192 18188501263506262924
-633830 44 18340768135171995751
-67856867 119 18339068312055262842
-7808743 9 18264770042401522432
-84936 182 18271239426647196344
-9709674 26 18341619204633227934
-9981440 41 18336261353301095258
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-366.77
-9.97
-2.89
-0.71
-3.73
-0.13
--0.01
-7.28
--1.41
-1.07
-0.17
--0.27
-0.03
--0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-800.115
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977713.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977713.sdf
deleted file mode 100644
index 7c9eed0a75b5de9beee3c79d9497aecaa6dd1170..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977713.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-22337591
-  -OEChem-10052115183D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -6.3681   -0.1113    2.4481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2904    1.5739   -1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1007   -0.2937   -0.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4030   -0.9717    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0379   -0.5528   -1.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9179   -2.1842    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3790   -0.5406    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2755    0.2619   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5288    0.0578    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3512   -0.1624   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3739    1.6463   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6477    1.4357    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3552   -0.1494   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6864   -1.9178    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5406    2.2212    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0867    0.3633   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0856   -1.3006   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5561    1.0136   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0169   -1.2889    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4874    1.0254    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2179   -0.1258    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2950    0.8243   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6519   -0.8724   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5783    2.3423   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1028   -1.3047   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5546    1.8806    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0642   -2.7394   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5921    3.2988    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3453   -0.9145    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8063   -1.5414   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9365   -2.2134   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9970    1.9188   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5787   -2.1934    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6343    1.9390    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22337591
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-25
-11
-31
-23
-21
-24
-28
-19
-5
-30
-17
-18
-15
-26
-4
-22
-27
-29
-10
-35
-16
-32
-3
-36
-33
-1
-34
-7
-20
-13
-14
-37
-6
-38
-8
-12
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.44
-11 -0.15
-12 -0.15
-13 -0.14
-14 0.14
-15 -0.15
-16 0.69
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.18
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.55
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 0.3
-5 -0.73
-6 -0.71
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 6 7 9 14 rings
-6 13 17 18 19 20 21 rings
-6 7 8 9 11 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0154D83700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.0417
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.736
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-105312 117 14333406757576377757
-10912923 1 17774430693757301871
-10981352 41 17169285921596984419
-11089746 13 11887955441337400892
-11370993 144 18408602531133716687
-11545043 162 17749100059024946005
-11552529 35 17984411112462879303
-11796584 16 16301173989050254386
-12107183 9 17984424031644806163
-12596602 18 18272089426655985547
-12616971 3 18131630088576820893
-12633257 1 17203888578571943625
-12670546 177 8070033272059522701
-13103583 49 18342462543141868435
-13675066 3 18260540117472691701
-13914758 101 18336256874425307949
-13955234 65 18040997397472757412
-14251732 14 14996291313923772083
-14251758 9 17274827908969817052
-14251764 30 16805609157232129891
-14341114 176 18411985753807874649
-14341114 328 17917716824728540099
-14849402 71 18270112561096119760
-14950920 106 18413393150714696299
-15238133 3 16630806621242222618
-15348495 7 18408325514433273473
-15463212 79 13398626126790730533
-15475509 84 17917146083847642592
-15880784 105 18334294301329127651
-17844677 252 18335136479495875028
-17870717 6 14779262012948269967
-1813 80 17167580496618895140
-18222031 100 15719393953593320071
-19078846 21 16844998113425515264
-193927 3 16805608079353444607
-20621476 21 17312829251171392995
-20739085 24 18411421713381387348
-21065198 48 18201716301463694031
-21315759 148 17749107785634324520
-21623969 137 18114177541026162226
-23016692 55 15068624898797748183
-23402655 69 8574435352362060750
-23559900 14 13696148570054983407
-268830 7 17703495692670657996
-2748736 6 16558480665237778969
-2838139 119 13542187130740455459
-312425 54 18261683636021165467
-314173 85 16805317799773087157
-341906 21 15482669099916901614
-351380 3 14779269726450915121
-3737641 26 17897442796422211882
-38570 142 18053116291785760748
-5104073 3 18059849610055454058
-5352402 22 18186238433039726311
-5758199 1 18198898301145595768
-5924683 9 18201151178732243903
-602551 16 16443061716396030824
-8863177 126 18113900455395771650
-960060 61 11169910597630418374
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-408.25
-15.48
-1.9
-1.63
-6.12
-0.06
--0.1
--1.69
--9.7
--2.34
--0.23
-2.49
--0.06
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-881.657
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977749.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977749.sdf
deleted file mode 100644
index 92b475fad8dc047b2618ab9d9dd98d52ba8cb41c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977749.sdf
+++ /dev/null
@@ -1,252 +0,0 @@
-49831023
-  -OEChem-10052115183D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    0.0702   -0.5060    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3726    4.1366   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5008    3.3312   -0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4259   -0.2938    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0023    0.9613   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2298   -1.4171    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7707    0.5758    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1052    2.1169   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6292   -2.7658    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3962    1.0841   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6167   -1.2892    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3467    1.8287   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2070    0.2343    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1980   -0.0408    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0435    0.8383    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7268   -0.6924   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1088   -3.3988   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4003    0.5158    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0834   -1.0150   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9201   -0.4110    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1574   -3.7931   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3765   -3.4445    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8418   -2.6920    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8723    2.0472   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2590   -2.1511    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0928    2.6002   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2797    0.0594    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6563    1.5592    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0892   -1.1696   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8181   -3.5585   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0516    0.9852    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4884   -1.7361   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9763   -0.6623    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4660   -4.2505   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9037   -3.6654   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7743    5.0085   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  8  2  3  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831023
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-9
-6
-8
-4
-2
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.16
-10 -0.15
-11 -0.15
-12 -0.14
-13 0.03
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.29
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.3
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.51
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-4 0.08
-5 0.09
-6 -0.14
-7 0.05
-8 0.35
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 anion
-1 21 hydrophobe
-1 3 acceptor
-6 1 4 5 7 8 12 rings
-6 13 15 16 18 19 20 rings
-6 4 5 6 10 11 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.6129
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.549
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10493431 412 18341609386500967440
-10967382 1 18410008849444973450
-1100329 8 18194398025368757192
-11578080 2 17771874239303580409
-116883 192 17762048844282678925
-12236239 1 18131071554509175865
-12553582 1 18337388236401838067
-13140716 1 18192146225264882960
-13836976 161 18336264638629192935
-13965767 371 17340159683233888665
-14117953 113 18125426528341699335
-14178342 30 17908692939573476866
-14223421 5 17978790108494633890
-14790565 3 18337966670150906572
-14844126 61 16389017069053757563
-14863182 85 18336840709961092910
-15664445 248 18269576969519390972
-17138139 8 17411311610651067247
-17818456 19 17557156008415732513
-1813 80 18339373967239005092
-19591789 44 18411698764568098062
-20028762 73 18130219458093091046
-20645477 70 18335693915307172567
-20739085 24 18337402547338473984
-21197605 99 17975992165473660411
-21267235 1 18411145714107982202
-21421861 104 17900825937739274834
-21641784 216 17749969756170779164
-221490 88 18117282668920763963
-2255824 54 18337958994679741021
-23184049 29 17759237397514494290
-23558518 356 17615118223972511058
-23559900 14 18337945788298669977
-2748010 2 18192136115070207892
-3060560 45 18410009970357513430
-350125 39 17903646524298227867
-474 4 18192992840539054609
-484985 159 14283251173234131674
-6443956 14 18335703784720012781
-7097593 13 18199477575847046873
-81228 2 17684094577912054464
-8272917 22 18411987927625711903
-9981440 41 17259051321587584945
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-415.45
-7.67
-4.12
-0.89
-6.39
-0.21
-0.04
-0.85
-1.26
--2.5
--1.28
-0.46
-0.14
--0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-909.033
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977814.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977814.sdf
deleted file mode 100644
index 277b187bcb72c09fd0b9a9503a571dd108b8bed7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977814.sdf
+++ /dev/null
@@ -1,242 +0,0 @@
-49831005
-  -OEChem-10052115183D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    4.6398   -2.9989    0.2035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7147   -0.8140   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8476    2.0296    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5499   -0.1273   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6113    2.0470   -0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2850    3.3371   -0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5462    1.2099   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5428    1.9831    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6877   -0.8239   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8799   -0.1089    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6013   -1.9486    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8448    1.3846    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0320    3.2897    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2997   -1.1797    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7654   -2.2143   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0966   -0.7811    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3526   -3.2243   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2775   -2.2843    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9884    1.7308   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7598    4.5354    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9859   -2.8772   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1442   -2.1646    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2764   -1.3141   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4986   -0.3049    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6145   -1.8246    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1125   -2.8029   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0047   -0.2345    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2896   -3.7669   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9273   -2.9948   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6609   -3.8951   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4955   -1.3729    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2250   -2.8072    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6419   -2.9256    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0405    1.0137   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4909    2.6463   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4805    1.3737    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5507    4.7025   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0990    5.4086    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2218    4.4829    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0182   -3.9561   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 23  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831005
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.18
-10 0.09
-12 0.57
-13 0.11
-14 0.28
-15 -0.15
-16 -0.15
-19 0.26
-2 -0.26
-20 0.18
-21 -0.15
-22 0.18
-26 0.15
-27 0.15
-3 -0.57
-4 -0.2
-40 0.15
-5 0.31
-6 -0.71
-7 -0.07
-8 -0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 6 acceptor
-3 11 17 18 hydrophobe
-5 5 6 7 8 13 rings
-6 4 7 8 9 10 12 rings
-6 9 10 15 16 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.7862
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.567
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17907833143626267402
-10411042 1 18411135835673236526
-10906281 52 17911806777487603340
-10967382 1 17906448084299850660
-1100329 8 18265895748570398553
-11578080 2 17129548402784328251
-11680986 33 18339631274445439668
-11828532 37 12698866573608085723
-12553582 1 18411143575272778375
-12788726 201 18189623752317964186
-13140716 1 18339641144517487512
-138480 1 14880315497345983638
-14363568 33 18194136328346919674
-14790565 3 17832718137514390021
-14844126 61 18119801422358933746
-15042514 8 18193280689194186147
-15196674 1 17261023330446500726
-15475509 84 18058467455731625057
-16945 1 18123751959168319324
-19591789 44 18050289472680127380
-20028762 73 17119454035411927926
-20510252 161 17550942590349015320
-20645477 70 17902777902240106295
-20739085 24 18268166394473589203
-21041028 32 18410578374634843198
-221490 88 18409168796818117418
-22182313 1 18340193176806623004
-2255824 54 17979926234608046447
-23184049 29 18409729517366942622
-2334 1 18339635737185485644
-23419403 2 17464775281350469598
-23557571 272 17769372717717768502
-23559900 14 18196078955620362354
-2748010 2 18341035385428174204
-3084891 72 17834103157266227559
-3091708 16 9065714709562842555
-3380486 145 18336558156984494993
-352729 6 18123187896528153287
-474 4 17836651095175666571
-5104073 3 17260740751668723826
-54173680 148 18265895752807103198
-58807428 26 17548687938687725208
-6443956 14 18336829783674899127
-8809292 202 18192710051075114695
-9709674 26 17838613362643561430
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.94
-6.57
-5.71
-0.84
-1.06
-3.92
-0.15
--8.1
-1.19
--1.24
-0.51
--0.59
--0.33
-0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-915.409
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1977931.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1977931.sdf
deleted file mode 100644
index 20d167085b83bb6c56c08e6b736b4fe62f7e3975..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1977931.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-49830887
-  -OEChem-10052115193D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -0.9076   -2.4125    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4887    0.1831   -1.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7164    0.1088    1.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0696   -0.1163    1.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3676    0.3645   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3766    0.3484    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0079    0.5784    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6688    0.1270    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8602   -0.4753   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4223    0.5682   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4959    1.8844    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7409    0.4513   -2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2007   -0.2228   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3913   -1.8553   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8365    2.1369    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6889    1.0833   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0239   -0.1057    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4859   -2.6463   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5945    0.7773   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8462    2.7185    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4900    0.0478   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2125    0.5344   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8789   -1.0332   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2167    3.1538    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7328    1.2799   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2629   -0.2947    3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5118   -3.0930   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7541   -1.9917   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2455   -3.4245   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830887
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-7
-5
-2
-6
-8
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.3
-13 -0.15
-14 0.42
-15 -0.15
-16 -0.15
-17 0.47
-18 0.06
-19 0.15
-2 0.03
-20 0.15
-21 0.27
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.62
-4 -0.57
-6 0.31
-8 0.11
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-3 2 4 8 cation
-3 3 4 17 cation
-5 2 5 8 10 12 rings
-6 3 4 5 6 8 17 rings
-6 7 9 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE700000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.931
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.798
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 22 15698005154040546574
-11640471 11 17894918442183534892
-116883 192 17627777940947105143
-11725454 13 16624562404108042745
-12202030 40 17273709834340653422
-12236239 1 17894628132406309617
-13538477 17 18113615733143638443
-13898156 1 18041270049742161968
-14142880 1 13773321220564943110
-14181834 199 17402869156513441143
-14817 1 8069756147737139467
-15207287 21 17203033115269587534
-15279307 12 17749111114355187922
-15342168 16 15142111917432559390
-15375462 175 18341338829214948627
-15669948 3 18336828688057019767
-15775835 57 17530974578609492365
-15852999 172 17917426488785950726
-16752209 62 18409160031011159103
-16945 1 18343584053328247509
-17357990 137 17967819284267173884
-18186145 218 17703230607420868425
-19049666 15 17418099762857905033
-19422 9 17676207970189845571
-19868273 293 18410296912727209181
-20600515 1 18271508845461387720
-20645476 183 17822014224461134067
-21639500 275 16298384703590338092
-22112679 90 18113889481384655620
-232386 152 18264191660155300834
-23493267 7 18187664487010427931
-23526113 38 17346606235612692446
-23557571 272 18127692849265335800
-23559900 14 18130790036762010414
-23598291 2 17748824085864171094
-2748010 2 17910948364291995659
-298252 57 18189351103197703441
-430814 3 17822021877892194073
-474 4 17024323022529785556
-5845 1 11113224236705856123
-7364860 26 17553755162936707831
-77492 1 17894345566555339577
-81228 2 18128530673184297939
-8272917 22 16733825255943516097
-88987 49 18412819213834140960
-90525 40 18186805755502008831
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-349.62
-5.47
-2.09
-1.81
-0.25
-1.31
--0.06
--1.41
-1.19
--2.34
-0.18
-2.02
-0.07
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-782.592
-
-> <PUBCHEM_SHAPE_VOLUME>
-184.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978014.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978014.sdf
deleted file mode 100644
index f7e5341592b0a693b6e87af773c4cd67c26758c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978014.sdf
+++ /dev/null
@@ -1,420 +0,0 @@
-25164470
-  -OEChem-10052115183D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -4.1048   -1.9592   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2372    0.2918    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9305   -0.0400   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9659    1.3102   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2509    2.9393    0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5863   -0.8759    0.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2276   -2.1019   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5031   -1.9613    0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3665    0.0949   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4052   -0.5606   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9291    0.2734    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7372    0.1902   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2774    0.9952    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1263   -0.7422   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5358    0.9647    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6376   -0.5407   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8153    0.5692    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6946    1.6652    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1128   -1.8409   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5738    0.3977    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1033   -0.8948    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2713   -1.9952    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5205   -1.0877    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3701   -0.2926    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8536   -0.4563    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7195    0.2709    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4215   -0.4478   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8176    1.6616    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2215    0.2243   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6177    2.3337   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3196    1.6149   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1601    1.0764   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5756   -1.6042   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0367   -0.5904   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2292    0.8405    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0488   -0.7051    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4598   -0.3570   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6157    1.1859   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1337    2.0303    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6626    1.0378    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9330    0.9971    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2663    0.4137   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4780    1.9908   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7432   -2.7106   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2076    1.2694    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6805   -3.0029   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2713    3.1745    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8874    3.7302    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2319    0.5918    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3716   -1.3484    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6552    0.1743    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3589   -1.5318   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2744    2.2338    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7691   -0.3352   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6937    3.4166   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9426    2.1382   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 47  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 44  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164470
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-95
-38
-48
-45
-33
-6
-93
-40
-20
-92
-99
-62
-69
-42
-111
-56
-30
-57
-70
-17
-108
-89
-109
-105
-32
-5
-87
-43
-52
-94
-86
-15
-90
-53
-80
-25
-58
-73
-71
-106
-28
-75
-55
-61
-78
-2
-115
-68
-74
-50
-46
-41
-9
-29
-114
-36
-39
-49
-14
-101
-116
-4
-81
-72
-18
-85
-107
-83
-35
-3
-66
-8
-88
-64
-103
-117
-112
-24
-7
-11
-51
-110
-10
-22
-67
-60
-19
-104
-31
-113
-82
-27
-26
-21
-47
-91
-97
-54
-13
-102
-98
-44
-12
-96
-16
-59
-34
-79
-84
-23
-37
-100
-77
-65
-76
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-12 0.27
-13 0.27
-14 0.52
-15 0.27
-16 -0.15
-18 0.37
-19 -0.15
-2 -0.81
-20 -0.15
-21 0.05
-22 -0.15
-23 0.17
-24 -0.3
-25 0.4
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.56
-30 -0.15
-31 -0.15
-4 -0.71
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.88
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 0.31
-7 -0.23
-8 -0.42
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 5 donor
-3 4 5 18 cation
-5 3 4 16 17 18 rings
-5 6 7 8 23 24 rings
-6 16 17 19 20 21 22 rings
-6 2 9 10 11 12 13 rings
-6 26 27 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FFAB600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.9316
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.761
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894348877959248731
-10299344 5 17989203733308090187
-10533779 1 17824270522198628972
-10533779 47 15068883271879351112
-11181472 205 18058737896478110193
-11315181 36 18411699894819444427
-11578821 258 17603863403675988013
-11638347 137 14779257597837973880
-11719270 70 11530477818848073112
-11991303 11 17203041998006015190
-12539765 74 18271812302455226902
-12664476 115 18413386541403969120
-13383665 225 18199767880981645172
-14216079 64 10663822962472339196
-14251764 18 18201996625658272483
-14428016 248 18408608054662574045
-14537116 161 17846782932149894608
-1454969 45 18412261735658466308
-15064981 194 17971774395971435870
-15276724 80 18411695452710339829
-15301273 46 15339117944136898609
-15361156 5 18340484555951615927
-15461852 350 17346594210490364439
-1577012 14 18261104205946218050
-15840311 113 17895198818661156188
-15980000 95 18412545401613096681
-16087824 20 18340767041074134341
-1754908 1 14779266406003760913
-1754911 235 18341896307601802196
-17899979 19 18040716973961486757
-195137 175 18272091599935674281
-20105231 36 11815605408031235965
-2026 5 11023564475341569108
-21927370 108 14261073229755756091
-23559900 14 18269264828365390784
-23576562 1 17844236548280151517
-24771293 8 18201725016559414705
-335352 9 18413383251295068199
-34797466 226 18273219686418506340
-350125 39 18412822495194677032
-4017518 198 16559032701257353903
-4073 2 18408324397748116523
-4112364 45 17168434860847311270
-4258327 124 17968670414268859724
-4325135 7 18412262831144002878
-4625314 4 18408322194550641014
-5028188 123 17418088862178336021
-54583773 228 18115871969927968863
-5486654 2 18413103970113430122
-5758199 1 18413387623049984299
-59682541 35 17749395879682789035
-6081469 158 12103846748221468179
-6201320 82 16987169211401568297
-6438161 24 10303814272515297644
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-597.23
-29.72
-2.13
-1.11
-2.33
-0.35
-0.11
-12.28
-5.78
--1.99
-0.05
--0.66
-0.09
--1.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1313.201
-
-> <PUBCHEM_SHAPE_VOLUME>
-324
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978099.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978099.sdf
deleted file mode 100644
index 9a9e823e13821e48fd07c6dedd67284b32a5f2a9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978099.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-49830512
-  -OEChem-10052115183D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-    0.7646    2.5243    1.4903 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2018   -4.0283    0.3129 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9557    2.2437    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7911    3.5712    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6655   -2.2196   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2370   -1.7479    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7829    1.3172   -0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2240    1.0747    2.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7499   -2.7897    0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7520   -0.7143   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1138   -0.6129   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0861    0.4860   -0.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5544    2.8552    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5414    3.9802   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6964    2.2105   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6320    1.9705    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6061    4.2204   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6834    3.3355   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5963    4.9479   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8881   -0.0719   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3799   -2.6448    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8888   -2.0396    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5452   -3.5615    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0501   -1.5854   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3299   -2.3598   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9000   -3.4192    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4050   -1.4428   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0882   -2.7136    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1781   -1.9413   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1444   -0.9084   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5971   -0.7976   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4451    0.8614   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6915    1.1261    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6130    5.0915   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5062    3.5332   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4395    5.7686   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5323    4.4598   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7033    5.4042    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6388    1.7146   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0810    1.1152    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7161    0.2069    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9601   -3.5992    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2241   -4.3917    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6253   -0.8648   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6163   -4.1361    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6963   -0.6235   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1628   -2.3831   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5991   -0.1702   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0630   -0.6559   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4652    1.2095   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4360    1.4195    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8180    1.5039   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0845   -0.0190   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 28  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 20  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830512
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-117
-127
-82
-114
-27
-115
-81
-108
-103
-18
-48
-122
-72
-118
-5
-101
-71
-42
-47
-64
-24
-111
-63
-34
-125
-119
-41
-46
-55
-26
-31
-104
-6
-88
-90
-106
-120
-67
-61
-107
-78
-49
-128
-36
-60
-73
-17
-68
-124
-70
-123
-112
-99
-16
-4
-98
-38
-66
-65
-56
-53
-8
-40
-79
-33
-89
-52
-94
-39
-83
-21
-95
-11
-132
-75
-43
-96
-20
-131
-93
-80
-86
-126
-91
-2
-84
-23
-74
-85
-35
-100
-19
-51
-97
-59
-76
-113
-57
-7
-62
-109
-13
-129
-116
-45
-92
-30
-10
-14
-69
-9
-87
-3
-58
-130
-50
-15
-37
-29
-105
-102
-121
-110
-28
-12
-133
-54
-32
-44
-22
-77
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 1.45
-10 -0.62
-11 -0.62
-12 -0.73
-13 -0.01
-14 -0.14
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.14
-2 -0.19
-20 0.72
-21 0.1
-22 0.41
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 0.19
-29 0.16
-3 -0.65
-30 0.34
-31 0.57
-32 0.3
-33 0.15
-34 0.15
-35 0.15
-39 0.4
-4 -0.65
-40 0.42
-41 0.42
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.36
-50 0.37
-6 -0.57
-7 -0.6
-8 -0.98
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 12 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-4 7 10 11 20 cation
-6 10 11 20 22 28 29 rings
-6 13 14 15 16 17 18 rings
-6 21 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.2859
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18336829676896750950
-11513181 2 17549545557709755607
-12788726 201 18260545572023486131
-13402501 40 18341893043231328586
-13561361 72 18339068394029309368
-14114211 80 17768531587143453993
-14394314 77 18337961069755911765
-14765038 42 18057341491205113105
-14790565 3 17404870250344150473
-14932702 115 18055342540553405536
-15064986 96 17975967993328198243
-15320467 1 18120654635044730436
-15347590 135 17894925052043849907
-15961568 22 18411423925321102438
-16992787 43 18192708939760728381
-19319366 153 17186985507461877829
-20531524 4 18052791720404692352
-20764821 26 18336558203928233661
-21049683 271 18338802333252133443
-21344244 246 17764579216398668759
-23559900 14 18265326382410246583
-238918 7 17983266486324039785
-3493558 16 18113912575851159310
-373842 8 18192714660356128676
-469060 322 18337969929887776328
-4756261 7 17838367115389767505
-50150288 127 16341180801515778656
-5047190 69 18341041970351134208
-5265222 85 17043732886026488120
-9980921 221 18050033029622105958
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.76
-11.62
-7.1
-1.27
-18.65
-4.4
-0.67
--5.87
--3.39
--3.84
-0.29
-0.17
-1.23
-1.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1275.343
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978166.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978166.sdf
deleted file mode 100644
index d584ccfbb5cbeb610b384aeabe02c7b98380fbd1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978166.sdf
+++ /dev/null
@@ -1,456 +0,0 @@
-49830344
-  -OEChem-10052115183D
-
- 73 76  0     0  0  0  0  0  0999 V2000
-   -3.5517    0.2694    1.3508 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9879   -0.8440   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3363   -3.8587    0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5828    3.5677   -1.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2849    3.1386   -1.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4725    0.6741    0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6793    0.1478    0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3963   -2.2768   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6862   -3.5295   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9537   -0.9887    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1662   -3.5684   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7057    0.2287   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5257   -4.8822    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3133    1.5329    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0065   -4.9144   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9750    1.8092   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1469    0.9202    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3309    1.5595    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8845    1.8342   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3265    2.3075   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2933    0.8565    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6336    2.8361   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8722    0.0417    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7165    2.0603   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8782    3.2942   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9812    0.0339   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9987    1.6180    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0792    0.7341    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3740   -0.0273   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3915    1.5568    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3477   -0.0891    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8542   -0.4128   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1039   -0.0596    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2614   -0.6147   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7619   -1.3212   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1691   -1.5231   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9194   -1.8762   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5980   -0.2345    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4770   -2.4079   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2190   -2.1899   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1258   -4.4004   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9097   -3.6447    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8775   -0.8510   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1312   -1.0752    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9382   -3.4081   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7161   -2.7368    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7851    0.0767   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5143    0.3164   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9647   -5.7143   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7689   -5.0547    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5558    1.4675    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9106    2.3537   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7610   -4.8073   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6238   -5.8871    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5395   -3.9619    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3272   -3.9609    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5046   -0.7291    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4453   -0.5647   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4779    2.2654    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5790    3.9250   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8318   -0.6868   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9283    2.1561    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4880    2.6491   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0933    3.8882   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9152    1.2573    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8279    0.8009    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1771    0.6501    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8342   -1.6452   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0636   -1.9607   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8489   -2.5832   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3242   -1.0438    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5430   -0.0259    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9712    0.6575   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 31  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 55  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 22  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 63  1  0  0  0  0
-  5 64  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 66  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 24  3  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 23 57  1  0  0  0  0
- 25 60  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 61  1  0  0  0  0
- 30 62  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  2  0  0  0  0
- 33 34  2  0  0  0  0
- 33 67  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 38  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 38 71  1  0  0  0  0
- 38 72  1  0  0  0  0
- 38 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830344
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-136
-62
-96
-59
-115
-113
-36
-31
-131
-105
-130
-124
-48
-120
-35
-138
-84
-44
-134
-137
-2
-83
-42
-92
-40
-38
-103
-51
-125
-69
-99
-135
-119
-45
-98
-70
-133
-116
-57
-81
-100
-47
-104
-53
-34
-129
-30
-108
-56
-132
-46
-67
-88
-18
-121
-54
-93
-87
-128
-24
-126
-118
-89
-127
-94
-13
-111
-110
-58
-78
-39
-80
-95
-107
-60
-114
-61
-63
-77
-68
-102
-25
-64
-101
-55
-37
-8
-109
-97
-82
-123
-66
-85
-50
-10
-71
-41
-90
-5
-52
-106
-122
-112
-17
-79
-27
-14
-43
-16
-76
-49
-29
-72
-9
-75
-117
-91
-12
-26
-32
-86
-11
-33
-73
-74
-19
-6
-28
-23
-21
-15
-20
-7
-22
-65
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.08
-14 0.2
-15 0.27
-17 -0.05
-18 0.04
-19 -0.2
-2 -0.57
-20 0.07
-21 0.05
-22 0.41
-23 -0.11
-24 -0.07
-25 0.16
-26 -0.15
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.99
-30 -0.15
-31 0.69
-32 0.12
-33 -0.15
-34 -0.14
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.14
-4 -0.62
-5 -0.9
-55 0.36
-56 0.36
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.4
-65 0.37
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.55
-70 0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 22 cation
-5 1 16 17 18 23 rings
-6 21 26 27 28 29 30 rings
-6 32 33 34 35 36 37 rings
-6 4 16 18 20 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859C800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.7386
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18411139095537577152
-10168742 298 18059588949676859084
-10299344 5 14835830752690216244
-10677351 14 18338243756282106292
-11456790 92 11455880390876648383
-11756154 67 18408884066714918125
-12013929 2 17988357080308718953
-13383665 225 18044378459688863604
-13947934 56 18341331180352928714
-14415361 349 18334016077163131591
-15264996 142 18189066429752434747
-15274700 232 18409454695733059983
-15461852 350 18335140877705734372
-15510794 2 18273214193034041312
-16989713 51 18409450314792123390
-21792965 68 10159711161956668011
-23576562 1 18260831540227143284
-4017518 198 18413106135816229543
-4339292 15 18410853287413144210
-44280117 145 18410014342919323764
-4516262 110 14706931727194720736
-45377200 153 18411699898001783715
-4625314 4 18411701023467720768
-5028188 123 18410009902124060765
-57676310 188 18334290930033774723
-6691757 9 17096101203085699297
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-755.1
-36.93
-5.08
-1.33
-81.89
-6.09
--0.09
-24.05
-8.54
--15.68
-1.31
-0.91
--0.55
-2.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1592.438
-
-> <PUBCHEM_SHAPE_VOLUME>
-424.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978167.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978167.sdf
deleted file mode 100644
index 2681e70ca4c661295313fd7cade68cbd54ea2e3d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978167.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-49830677
-  -OEChem-10052115183D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    6.5714    0.5554    0.4711 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0621    1.6447   -0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9478   -0.8065   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2322   -1.5981   -0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8165    0.9984    0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1194    0.5764   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1623   -0.3817    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3708    0.3146   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3322    0.3436   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7039    1.8128   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3056    1.2218    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1943   -1.7787    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6145   -0.3189    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3015   -0.6778   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5526    0.5790    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0214    2.7208   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4312   -2.4258    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6214   -1.7052    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4802   -1.1603   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7613    0.0858    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2700    2.7953   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4836   -1.6167   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1428    2.2140    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2832   -2.3643    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5448    0.2362    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6486    2.5234   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6238    2.7538    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4947    3.6697   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4621   -3.5029    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5709   -2.2281    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2653   -1.8718   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830677
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-3
-1
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 -0.3
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.11
-15 0.26
-16 0.26
-17 -0.15
-18 -0.15
-19 0.16
-2 0.05
-20 0.42
-21 0.15
-22 0.27
-23 0.15
-24 0.15
-25 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-4 -0.57
-5 -0.57
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 cation
-1 3 donor
-1 5 acceptor
-3 3 4 14 cation
-5 2 6 7 8 10 rings
-5 3 9 11 14 15 rings
-6 4 5 14 15 19 20 rings
-6 7 8 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.013
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18338780236104078954
-10411042 1 18048318036164171283
-105312 117 17605542263974531749
-10616163 171 18410014333949775663
-10835480 77 18342450414170575048
-11315181 36 17968094248368875872
-11405975 8 18339361855684340432
-12107183 9 17757260488634742562
-12236239 1 17167859777004369354
-12403259 415 18131344246220075600
-12507560 40 18343301457491627846
-12616971 3 16732993007140095540
-13167823 11 18260545611052491034
-13288520 33 18409730685560805499
-13583140 156 18060411430632910300
-13675066 3 18130783469314065432
-14341114 176 18341338829088497440
-14508225 48 18264194968019019717
-15042514 8 18263651822202166747
-15196674 1 18411700946284662934
-15375358 24 18272087141369166046
-15788980 27 17894633643218310152
-15961568 22 17823135799669096876
-17804303 29 18411986875258374133
-17844677 252 18410299129162994504
-1813 80 17385728001663585270
-18927931 339 18409171043038534159
-19489759 90 18113333119873909352
-200 152 17561078107930224511
-20510252 161 18342177744039929545
-20645477 56 18335983073843491957
-20645477 70 17489309621020871486
-20681677 155 18261674770765586937
-21033648 29 17703774921521599536
-21065198 57 18411981330181379348
-21065199 12 18413951689404381690
-21065201 7 18334572413066747242
-21267235 1 18336836371827612019
-221490 88 18338803424057567832
-2297311 6 18340498832074429956
-23175994 123 17418379090483064273
-23402539 116 18186795902604289350
-23557571 272 18412831278349978236
-23559900 14 18411693322443652961
-26918003 58 18343864432861516058
-2871803 45 18335135414496953027
-34797466 226 18058745705509785612
-350125 39 18340208608645326848
-3545911 37 18413671301107339264
-4073 2 18260834804396643138
-4214541 1 18410293588217066377
-4325135 7 18260833739318392332
-5104073 3 18341892948821228538
-559249 180 18189611653204725738
-573450 72 18114170909195639842
-67856867 119 18042690679364828716
-77779 3 18410857646572568052
-9709674 26 18342181024851780615
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-397.61
-12.74
-2.3
-0.7
-12.92
-0.24
-0.01
--0.71
-1.23
--3.22
--0.07
-0.22
--0.04
-1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-886.345
-
-> <PUBCHEM_SHAPE_VOLUME>
-219.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978195.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978195.sdf
deleted file mode 100644
index 52f4f8fac43b496a978242c337632a04d5f8e13c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978195.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-18516106
-  -OEChem-10052115193D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    5.5517   -2.0060   -0.0024 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4444    0.5162    0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5366   -2.2410   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6947    3.4519   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5480   -3.3829    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8632    0.6582    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3946    1.2911    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0057    1.4638    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6091    0.5147    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2107   -0.7343    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5689   -0.9466    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4069    2.6764   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9075    2.8566   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1989    0.1409    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1946    0.1370   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741   -0.6103    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3698   -0.6142   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2798   -2.1837    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9596   -0.9878   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4783   -1.5322    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3421    3.2299   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7709    3.5107   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7553    0.4266    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7476    0.4197   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8208   -0.8935    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8132   -0.9005   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5344   -3.4149    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0281   -4.2769   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516106
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.71
-19 0.11
-2 -0.08
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-4 -0.62
-5 -0.8
-8 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 2 6 8 10 11 rings
-6 4 6 7 8 12 13 rings
-6 9 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011A888A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.406
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.585
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18125136283764210170
-10411042 1 18338799017405693987
-10616163 171 18338517418043860234
-11796584 16 18053102814415541518
-12236239 1 17605003507281737492
-12363563 72 18339081591777864567
-12500047 106 18050562950696420292
-12523318 42 18267848503202555114
-12553582 1 18337398239612941523
-13140716 1 18341896307333042929
-14787075 74 17970904686400378152
-14790565 3 18194977236042890313
-14863182 85 16677539464668801535
-14866123 147 18340209571060691515
-15042514 8 18338240362598611553
-15352361 1 18411136978092059854
-15885798 251 18339082696001022147
-16752209 62 18189603956902853993
-16945 1 18338797801850892897
-17492 89 17979637063477884739
-17804303 29 18342458118856100753
-18186145 218 11675151528127439212
-19591789 44 17691981358186556361
-20291156 8 18336265742488405283
-20600515 1 18271534078673852156
-20645477 70 17906165514739911087
-20871998 22 18268146633513806337
-20905425 154 18198064681408980366
-21452121 199 18265608964803184872
-21634736 98 18187372055714576340
-21650355 55 18411979131047607369
-221490 88 17974856377981642531
-23184049 29 18410289254674309425
-23366157 5 17971756828928214277
-23402539 116 18270107999144155221
-23557571 272 18129660786448763656
-23559900 14 18340760443608352168
-23598288 3 18042988491980317021
-23728640 28 18192715544448887499
-2748010 2 18267855254611705325
-3084891 72 18267297639218454405
-3091708 16 9206462102419002625
-314173 41 18192717962732259307
-335352 9 18410573964557732533
-3421961 26 18124034787038434467
-463206 1 18261953062866466266
-559249 180 17898569766049730330
-568465 68 17346878931881965326
-5902787 121 18337951293750495345
-602551 16 18340202969627333658
-67856867 119 18260835908572665788
-7364860 26 17909270530822827641
-77492 1 17532381868052661184
-7970288 3 18338234972014800187
-81228 2 18342459192888393409
-9709674 26 18127694816655860678
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-384.97
-8.75
-3.5
-0.93
-8.19
-0.06
-0
--7.36
--0.01
--4.17
-0
-0.88
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-828.247
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978200.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978200.sdf
deleted file mode 100644
index 24eb3ea3a35dae4090a2f9440249939bd7e99668..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978200.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-24947488
-  -OEChem-10052115193D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    0.2261    2.2870   -1.8803 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1239    4.6431    1.4793 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6103   -1.2369   -1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8483   -0.9494   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6457   -1.9905    0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8255    1.2110   -0.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4684   -1.2241    0.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0863   -2.6041    2.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2274   -1.3933   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2090   -0.9323   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5868   -1.5759   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0914   -1.3331   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6241   -1.4953   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0944    0.5924   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7211   -0.4310    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7291    0.9010    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4735    0.0755   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7902   -1.1933    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3429   -1.9372    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7361    1.8657    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7050   -0.1943   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4022   -2.2153   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1818   -1.8335    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5529   -2.3926   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0086    2.5343   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4978    2.1353    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3881    0.9286   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1914   -2.5308    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9575    3.4727   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4683    3.0738    2.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1958    3.7425    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7823   -2.6575   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1291   -1.2188    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5333   -1.7262   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8921   -0.2588   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7230   -2.5862   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5678   -1.2379   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1679   -1.1148   -3.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5227    1.0054   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0566    0.9295   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6587    1.0367   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3054   -2.5288    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0133   -0.8467   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9011   -3.0207    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1934   -1.7964    2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0154   -3.3732   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0591    1.6330    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6466    1.7211   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7171    1.3351   -3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3016    0.5724   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4037   -3.0645    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5244    3.9929   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6532    3.2853    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 18  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24947488
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-65
-113
-116
-26
-18
-119
-52
-68
-20
-83
-19
-114
-69
-95
-38
-22
-53
-87
-27
-45
-16
-75
-29
-106
-25
-85
-101
-112
-107
-66
-34
-57
-47
-2
-24
-104
-118
-4
-21
-74
-62
-37
-17
-5
-82
-41
-42
-59
-80
-64
-81
-33
-86
-92
-117
-72
-93
-105
-84
-50
-55
-71
-94
-77
-63
-7
-58
-102
-3
-40
-98
-78
-111
-100
-11
-79
-89
-115
-23
-13
-67
-56
-39
-10
-15
-9
-97
-46
-36
-96
-48
-88
-6
-31
-49
-76
-90
-30
-12
-51
-54
-109
-73
-91
-8
-108
-32
-103
-60
-110
-28
-35
-70
-61
-44
-14
-99
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.28
-12 0.37
-15 -0.2
-16 0.17
-17 0.1
-18 0.36
-19 0.72
-2 -0.19
-20 0.05
-21 0.47
-22 -0.18
-23 -0.15
-24 0.02
-25 0.19
-26 -0.15
-27 0.06
-28 0.16
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.19
-4 0.33
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.87
-51 0.15
-52 0.15
-53 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 5 donor
-1 7 acceptor
-1 9 acceptor
-3 10 13 14 hydrophobe
-3 4 6 17 cation
-4 5 7 8 19 cation
-5 4 6 15 16 17 rings
-6 20 25 26 29 30 31 rings
-6 4 9 17 21 22 24 rings
-6 7 8 18 19 23 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017CAB2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.0902
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 15597845464056683088
-10675989 125 17821725010132924890
-11115154 58 18201725076614895985
-11445158 3 17549581773212287467
-12166972 35 16845011342104272015
-12293681 160 18186522132946737610
-12788726 201 18410858724688773202
-13134695 92 18056772132907109161
-13165053 182 17751947910074173716
-13911987 19 17470769901119609950
-13947920 24 17530968024499974564
-140371 6 17827954963570042788
-14114206 34 18408881811619938229
-14347329 18 17095795624889250447
-14400156 266 17680691637481521050
-14537116 161 18338218420254223359
-14931854 50 18260257543611990551
-14932702 115 17756673418340899901
-15210252 30 17530959215516775725
-15264996 19 18266172830698289501
-15297060 5 16915388685428883761
-15775530 1 17251194194241379162
-17138139 8 18337664226942766517
-17909252 39 18202278074675522198
-21049683 271 16672793895173967346
-21344244 181 16837710275420608997
-221357 26 18409160039733047383
-23536364 44 18334018263628149655
-3380486 77 17676475138989384730
-46194498 28 17754747357062103463
-484985 159 16268298569572820814
-513532 50 18055890303433811755
-5252454 2 17458888423741062151
-7808743 9 16588300665522562607
-81228 2 18188511137176848112
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-587.66
-10.65
-4.66
-2.88
-6.25
-5.17
--0.49
--6.98
-12.66
-1.75
--2.78
-0.99
--1.11
--1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1286.599
-
-> <PUBCHEM_SHAPE_VOLUME>
-320.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978267.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978267.sdf
deleted file mode 100644
index 34161ead89fa1a76c2ed508e59a69372ec8c0b3c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978267.sdf
+++ /dev/null
@@ -1,513 +0,0 @@
-49830417
-  -OEChem-10052115183D
-
- 77 83  0     0  0  0  0  0  0999 V2000
-    4.0489   -0.0230    4.6182 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5639   -4.4739    2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3197   -0.0125    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8292   -3.2003   -0.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9734    0.1879    2.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1826    1.2166    2.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3624   -1.0169   -3.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8219    3.9475   -1.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8516   -0.1664   -1.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4740    1.7473    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4013    0.0980   -2.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2277   -3.1956    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0030   -4.2846    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2877   -3.3230    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1814   -4.3531    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4937   -2.6857   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7601   -2.1104   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2962    0.6676    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1929    1.2997    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4133   -2.7484   -2.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1682    1.9684    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0943   -1.5978   -3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2687    0.5425    3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7237    0.4969   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8275    3.2735   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1539    2.1931    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1560    1.5405    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0792   -2.2356   -3.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1747   -1.6603   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4946    3.0487   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4968    3.7011   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1261   -0.5247    2.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2482   -0.3283   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9372    0.9842   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3231   -0.7287    3.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1525    3.5126   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5260    5.0754   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2260    0.7532   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9658    0.7066    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4342    0.4882    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1124   -0.0711    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1342    0.8439   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4906   -0.2747    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5124    0.6404   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1907    0.0812    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7527   -4.0450   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7358   -2.2704   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0611   -4.1517   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3245   -5.2300   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8731   -2.4412    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3267   -3.4326    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3384   -5.2304    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2375   -3.4669    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4679   -2.0985   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3932   -3.2013   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3364    0.6916    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7940   -2.2866   -4.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4228   -1.2642   -5.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5187    3.4047   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6538   -0.9873   -4.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7634    4.5426   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7600   -0.8601    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6276    1.5204   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1580   -1.2637    4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1378    2.2988   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2462    3.3861   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6850    2.5562   -2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7888    4.2373   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8539    4.8558    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8739    5.9546   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4189    5.3354   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1560    1.1003   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5868   -0.3514    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6438    1.2467   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0189   -0.7099    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0566    0.9092   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2635   -0.0790    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
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- 35 64  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 38 72  1  0  0  0  0
- 39 40  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  1  0  0  0  0
- 41 73  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 74  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 75  1  0  0  0  0
- 44 45  1  0  0  0  0
- 44 76  1  0  0  0  0
- 45 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830417
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-152
-142
-95
-171
-126
-64
-138
-57
-139
-24
-172
-8
-75
-167
-76
-34
-28
-96
-118
-174
-127
-100
-54
-124
-130
-106
-13
-131
-101
-133
-48
-33
-163
-158
-78
-161
-137
-134
-35
-55
-112
-52
-26
-156
-69
-7
-56
-71
-136
-117
-97
-47
-109
-110
-70
-29
-31
-170
-160
-135
-6
-93
-59
-82
-5
-115
-121
-79
-151
-145
-12
-49
-125
-4
-20
-149
-90
-61
-103
-140
-153
-44
-94
-41
-46
-107
-84
-67
-83
-51
-62
-120
-37
-91
-116
-113
-50
-36
-141
-19
-102
-119
-147
-9
-105
-108
-86
-85
-128
-123
-148
-155
-77
-154
-66
-88
-22
-162
-45
-18
-40
-42
-146
-73
-43
-30
-173
-132
-168
-114
-3
-16
-10
-157
-150
-92
-143
-81
-165
-17
-99
-169
-104
-122
-98
-14
-111
-68
-164
-39
-65
-15
-80
-60
-21
-159
-63
-72
-23
-53
-87
-11
-144
-27
-129
-25
-2
-38
-89
-32
-166
-58
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-63
-1 -0.16
-10 -0.55
-11 -0.62
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.1
-17 -0.15
-18 -0.2
-19 0.17
-2 -0.56
-20 -0.15
-21 0.05
-22 0.1
-23 0.24
-24 0.36
-25 0.1
-26 0.12
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.18
-33 0.72
-34 -0.15
-35 -0.05
-36 0.37
-37 0.37
-38 0.16
-39 0.54
-4 -0.84
-40 0.09
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-5 0.33
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.4
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-7 -0.6
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.84
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 donor
-1 8 cation
-1 9 acceptor
-3 5 6 23 cation
-4 7 9 11 33 cation
-5 1 5 23 32 35 rings
-5 5 6 18 19 23 rings
-6 16 17 20 22 28 29 rings
-6 2 4 12 13 14 15 rings
-6 21 25 26 27 30 31 rings
-6 40 41 42 43 44 45 rings
-6 9 11 24 33 34 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-182.5366
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.454
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18054247443893261287
-12160290 23 18271794757492209904
-12655364 131 14908173141809605034
-13402501 40 18058753345549476479
-1361 2 17203616969134858471
-14918310 93 18338530689266101557
-14940111 1 18057583534229887560
-15968369 26 18119522142357547181
-19319366 153 17095528439099858032
-20587220 17 15430323593919630839
-20764821 26 18263915699806140063
-5080951 261 17411852432584189746
-550186 83 18261682561715026685
-6376802 137 16553422778585462798
-86090 222 17988939833390270007
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-878.34
-11.85
-5.67
-4.89
-9.1
-1.03
--0.45
--3.13
-8.33
-4.22
--1.98
--5.5
-2.41
-1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1933.161
-
-> <PUBCHEM_SHAPE_VOLUME>
-476
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978271.sdf
deleted file mode 100644
index 3dece76108ce797d5798a1eae2cb6ccfc1d49ad6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978271.sdf
+++ /dev/null
@@ -1,402 +0,0 @@
-49830655
-  -OEChem-10052115183D
-
- 71 74  0     0  0  0  0  0  0999 V2000
-   -0.1600   -3.1407   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3748    4.8362    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5117    3.1957   -2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9262    0.4615   -2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0962   -0.3719    0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3307   -0.7132    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7750   -1.1614    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4863   -1.5334    0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7572    3.9866   -0.7298 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2878   -2.6277   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1429   -1.9061   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0922   -2.8984   -2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5086   -4.0207   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6821   -1.9069   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7990   -2.3233   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1427   -1.3025    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8986    0.8437    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0341    1.7960    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5646    1.1056    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8358    3.0103    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2737   -2.0598    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3661    2.3198    2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5018    3.2722    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7654   -2.1019    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9249   -1.3116    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9351    4.0041    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1912   -1.9424    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8529   -3.4942    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0853    4.9224   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8556    0.0910    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2605   -3.3450    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0981   -4.1146    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3507   -1.1520    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5088    4.4098   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0180    0.8606    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2631    0.2403    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8262    2.6747   -2.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7669    1.3972   -3.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9461   -3.4365   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1951   -3.5012   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9745   -1.9562   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3608   -4.5536   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6957   -3.9001    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6250   -4.6594   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9506   -1.7261    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6578   -0.9369   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4813   -2.5046   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3769   -3.2400   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5335   -0.3126    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5101    1.5616   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2387    0.3731    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8846    2.5236    3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3646    4.2136    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4333   -0.5561    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9805   -4.1338    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2767    3.3305   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0714    5.8865   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3590    5.0504   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9158    0.6344    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2231   -3.8513    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1667   -5.1984    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3346   -1.6154    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9354    4.2331   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1209    5.1559   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9514    1.9447    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1675    0.8401    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4688    3.4064   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2287    2.4620   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7639    0.9616   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3367    1.5901   -4.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9160   -0.3466   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3 34  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 71  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 54  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 50  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 26  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 28  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 33  2  0  0  0  0
- 28 32  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 67  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 38 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830655
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-37
-5
-34
-81
-78
-29
-60
-46
-44
-17
-79
-39
-59
-53
-28
-48
-61
-75
-8
-11
-70
-38
-52
-54
-30
-21
-74
-42
-50
-57
-49
-10
-62
-77
-13
-55
-76
-58
-80
-69
-65
-47
-64
-40
-33
-43
-72
-63
-22
-41
-6
-4
-73
-36
-66
-56
-45
-26
-23
-51
-3
-19
-16
-12
-24
-14
-25
-2
-18
-27
-7
-9
-68
-67
-35
-71
-32
-15
-31
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.57
-10 0.18
-11 0.11
-15 -0.15
-16 -0.09
-17 -0.02
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-21 0.69
-22 -0.15
-23 -0.15
-24 0.12
-26 0.54
-28 -0.15
-29 0.3
-3 -0.56
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 0.28
-38 0.28
-4 -0.68
-48 0.15
-49 0.37
-5 0.59
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.37
-55 0.15
-56 0.37
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-62 0.15
-65 0.15
-66 0.15
-7 -0.49
-71 0.4
-8 -0.55
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-4 10 12 13 14 hydrophobe
-5 5 6 11 15 16 rings
-6 17 18 19 20 22 23 rings
-6 24 25 27 28 31 32 rings
-6 25 27 30 33 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AFF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.1715
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.129
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 369 18411426081653304030
-10864689 126 18118952604304459501
-10974685 15 17687158921899941724
-11093857 5 18120639245924331400
-11093857 51 17686629351698947148
-11513181 2 17041497574428007732
-12156800 1 17411379474970433476
-12202916 173 17401143167575921620
-1361 87 18337945676097218917
-15264996 44 18262236758878352317
-15297060 5 17117220918489150385
-15419008 47 18410016498396436846
-16067689 391 17051885240723176790
-21049683 271 18270414909687020346
-21133410 127 17902222644510451957
-21792965 302 18336276716889417428
-23536364 44 17981887441498321358
-23559900 14 18343585161546693051
-244849 19 18269536317738102382
-3103668 31 18120947109026458548
-3493558 16 18269280226382141089
-4017518 198 17181952466646510052
-4144715 1 18339651160450450275
-4409770 3 17978239257722743530
-5081480 168 18272930518559399492
-508706 21 18187910773599664005
-86090 222 17830414394645724573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-733.64
-13.9
-7.55
-2.54
-2.86
-6.03
-1.22
--15.81
-0.13
--1.74
-1.12
--1.11
-2.74
-6.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1572.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-404.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978371.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978371.sdf
deleted file mode 100644
index fb5f105104cbca8f7824830b78af68625bf6ac74..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978371.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-12678237
-  -OEChem-10052115183D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-   -4.2274    4.7389    0.3397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.4639   -3.0331   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6875   -1.3048   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9915   -3.1921   -0.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0091    0.5533   -0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.4229   -0.8642   -0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.3042    0.9398    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3751   -0.1174    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0605    1.6110   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7035   -1.8599   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1225   -1.4124   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6709   -1.2579   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7492    0.3870    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9231    1.4935    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1687    2.6878   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8979   -1.5945   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4936    0.8542   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2886    0.3910    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9040    2.4623    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1494    3.6566   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1534   -2.3941   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0171    3.5439    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7569   -2.1407    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1281   -1.3466   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7889    1.3293   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5838    0.8663    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3339    1.3355    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9053   -2.4555    1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2765   -1.6613    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1651   -2.2158    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2262    0.5359   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5643   -0.8855    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1055    1.1204    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6670    1.8907   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8408    0.6977    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4975    2.7870   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0814    0.8561   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7154    0.0291    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5671    2.3668    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2256    4.4940   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7982   -2.3845    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2286   -0.9098   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3729    1.6947   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0083    0.8713    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3424    1.7055    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8192   -2.8967    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2576   -1.4735   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0592   -2.4626    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 12  2  0  0  0  0
-  4 21  3  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 36  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 26  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 40  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-12678237
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-32
-29
-5
-4
-21
-19
-42
-14
-31
-30
-20
-41
-13
-34
-6
-17
-44
-43
-33
-18
-39
-35
-2
-36
-28
-38
-37
-25
-7
-26
-27
-22
-11
-24
-3
-16
-10
-15
-23
-40
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 0.49
-11 0.08
-12 0.42
-13 0.03
-14 -0.15
-15 -0.15
-16 0.09
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.49
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.56
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 0.14
-6 0.12
-7 0.14
-8 -0.17
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 anion
-6 13 17 18 25 26 27 rings
-6 16 23 24 28 29 30 rings
-6 5 6 7 8 10 11 rings
-6 9 14 15 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00C1745D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.0243
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.598
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18339081476304344998
-10670039 82 18336560382352392076
-1100329 8 17543628630659398419
-11456790 92 17970082222302715307
-11578080 2 18130234743896807121
-12293681 4 18114751558862632787
-12390115 104 18272658935145981568
-12422481 6 18269578073694854937
-12741549 16 17751063912147805973
-12788726 201 18334570269883348193
-12930653 34 18411136909551528574
-13140716 1 17906726256926946962
-13383665 225 18263103079346329492
-13540713 4 18271529680880035574
-13911987 19 18190454063863826822
-14028597 1 17676200274019915081
-140371 6 18189066437202651639
-14068700 686 18411989065612879294
-14178342 30 18334012757500993252
-14790565 3 18267312112968500852
-14840074 17 18128541646250616126
-14955137 171 17976549630162188307
-15131766 46 15121806210380794744
-15338160 23 18411138047512809312
-15775530 1 17627535756141268807
-18393751 57 18052807337728622392
-19301679 30 18334863826777876267
-19427546 62 17833834872293228373
-20642791 13 18409730639038910293
-20739085 24 17977390752019785681
-21033648 144 18192984929378010084
-21049683 118 17976235969043700577
-21236236 1 18411981360177760536
-21641784 216 18261126204373096212
-21703447 108 18337670793663770274
-21796203 349 17467385599470586507
-22182313 1 18272655619372869414
-22311459 1 18340204223794687758
-23558518 356 18261400996596568435
-23559900 14 17912356534003448782
-23569914 2 15193567803467115050
-2747138 104 18263935504221881434
-283562 15 18410284835384914511
-3380486 145 18339363093173654367
-350125 39 18341330097547182912
-376196 1 17837486346145389989
-392239 28 18189341332247559675
-460360 51 18339354155209145538
-469060 322 18337122257704198169
-5104073 3 18337662024204630762
-6004065 56 18121776390614535379
-653340 110 18410576162884506225
-7226269 152 18260259777037045507
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.54
-12.48
-4.93
-1.41
-12.35
-3.9
-0.22
-0.8
-4.1
--7.05
--0.09
--0.13
--0.24
-1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1322.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978448.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978448.sdf
deleted file mode 100644
index 6f99a74b82e4c8782889ef5dd7ce139df3162092..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978448.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-49830711
-  -OEChem-10052115193D
-
- 40 43  0     1  0  0  0  0  0999 V2000
-    4.5475   -0.6881    0.0581 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2473   -0.3908    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3130   -2.0613   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2249   -1.4964    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0568    0.1869    0.0129 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6783    0.7376   -0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9918   -1.8722    0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2359    1.6542    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1187    2.5080    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3174    2.2312    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1471   -0.0782   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7959   -0.5369   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4307    0.0960   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2846    0.3467   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5419   -0.0973   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6218   -1.8488   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7227   -1.4153    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6362   -2.2908    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9153    0.2793    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1311   -1.0737    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7897    2.0519   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8126    1.3213   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1028    2.4365   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8275    2.1220   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0104    3.5049    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1895    2.0480    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0184    3.0393    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1865    1.5661    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0651    0.8103   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5672   -0.8449   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3398   -0.4858   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8234    0.0866   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7143    1.1096   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1290    1.3606   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4603   -2.5392   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7556   -3.3145    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0717   -2.8342    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9443    2.6211   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8658    1.2814    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5020    3.4171   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  5  1  0  0  0  0
-  1 13  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830711
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-14
-23
-24
-12
-36
-2
-49
-30
-47
-21
-20
-50
-22
-48
-26
-18
-27
-44
-45
-25
-46
-52
-40
-41
-51
-33
-34
-54
-19
-38
-37
-28
-17
-16
-4
-6
-10
-15
-29
-43
-3
-8
-11
-42
-9
-53
-5
-13
-7
-31
-39
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.33
-10 -0.2
-11 0.5
-12 -0.14
-13 0.11
-14 -0.15
-15 -0.02
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.24
-2 -0.65
-20 0.71
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.1
-25 0.1
-26 0.1
-27 0.1
-28 0.1
-3 -0.65
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-5 -0.72
-6 0.33
-7 -0.55
-8 0.13
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 cation
-1 7 donor
-5 6 19 21 22 23 rings
-6 12 14 15 16 17 18 rings
-6 6 7 15 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.6881
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.739
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18335973229730457698
-10646746 165 18408886230613550741
-11045977 3 18410855451559332741
-11405975 8 18412544314325831649
-11545043 162 18333450936844461105
-11595378 159 17095515171772014381
-12107183 9 17536584111067288026
-12236239 1 17095245825656035326
-12403259 226 18410572898730785005
-12403259 415 18413109480514142885
-12403260 363 18410005576626906261
-12507557 5 18201999923634155648
-12507560 40 18339357565091269096
-12596602 18 15936421060426446797
-13004483 165 17553747848075524063
-13402501 40 18412543189092184540
-13583140 156 18342736312557042183
-13675066 3 18413387635691987598
-14178342 30 18113624443854279533
-14251764 38 18202001018861885537
-14341114 176 18411706512425245512
-14420673 8 18043807589905283170
-14466204 15 18338228268018075152
-14866123 147 16902161396789808686
-15042514 8 18118132587584267411
-15196674 1 18408325483888558117
-15238133 3 18408601445082068632
-15256400 18 18408322189664492252
-15295992 7 18343858935414439208
-17349148 13 16773802476331906522
-17804303 29 18408608071483292644
-1813 80 16588019134874301196
-18186145 218 17988648518585292838
-19433438 28 18410012165043551633
-21033648 29 18342167890836508296
-21065198 57 18411136965317343102
-21065199 12 18338514256699556048
-21279426 13 18267026051061358606
-21792934 111 18335425682394760569
-23402539 116 18335136518941761039
-23559900 14 18408606963244820676
-3004659 81 18188778241578393838
-350125 39 18408611365849815541
-351380 180 18343578525541976269
-392239 28 18342469131917288617
-4214541 1 18334860497824111517
-495365 180 17560791161312969288
-508706 21 18261662684859848749
-5104073 3 18409168818092338697
-57724786 102 17417535834106063368
-7808743 9 17906454681845040020
-8509985 295 18339073792618109552
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-444.63
-11.86
-2.75
-1.09
-2.69
-0.66
-0.1
-1
-1.05
--0.7
-0.51
-0.88
-0.29
-1.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-953.922
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978562.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978562.sdf
deleted file mode 100644
index aa8b8b8ba7b7b5e2c1ce245d8bd703c85fd4b820..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978562.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-49831051
-  -OEChem-10052115193D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-    6.9459   -0.1182    0.5332 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4040    2.4462   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2000   -0.5525   -0.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3432   -1.6649   -0.7625 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2886    0.7332    0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8488   -4.0933    0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6449    1.0933   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8216    0.2956    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9110    1.1688   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7553    0.6452   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0354    2.4108   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8410    1.3362    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0652   -1.0898    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2371    0.7240    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5549   -0.6387   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9811    0.5269    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1892    3.6603   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3865   -1.5491    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4542   -0.6544    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6376   -1.4386   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0920   -0.2879    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6417   -2.9534    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4572    3.3239   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6273   -1.2555   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8210    2.3123    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2414   -1.7971    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0727    1.4154   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8229    3.6196   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7963    3.7212    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5244    4.5259   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4797   -1.0174    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3119   -2.2421   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 22  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831051
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-2
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.11
-10 -0.15
-11 -0.3
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.11
-16 0.26
-17 0.26
-18 0.07
-19 -0.15
-2 0.05
-20 0.16
-21 0.42
-22 0.48
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-3 0.03
-31 0.15
-32 0.15
-4 -0.57
-5 -0.57
-6 -0.56
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 cation
-1 3 donor
-1 5 acceptor
-1 6 acceptor
-3 3 4 15 cation
-5 2 7 8 9 11 rings
-5 3 10 12 15 16 rings
-6 4 5 15 16 20 21 rings
-6 8 9 13 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.2884
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.971
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268411479126051970
-10411042 1 18193558007217911451
-105312 117 17606108477955742765
-10595046 47 18261114101998916732
-10616163 171 18411139121270119679
-11315181 36 18113618976250414484
-12107183 9 17613710428234845840
-12236239 1 17385444297952418120
-12403259 415 18060409219379062880
-12990986 174 18337111297137880595
-13140716 1 18268717276312772129
-13583140 156 17988914566319304500
-13631057 29 18410854395282591498
-138480 1 16320341564608540703
-13911882 115 18060427910981821998
-14341114 176 18341337712587008432
-14429380 30 18049440640860907142
-14508225 48 18337096961022376333
-14790565 3 17404024721317344489
-14844126 61 18408041836160030251
-15042514 8 18409454717602612987
-15196674 1 18339080496524046882
-15250474 111 18187916241109453938
-15352361 1 18338799043323229815
-17492 89 18337392742133982302
-17844677 252 18411424999210885360
-18927931 339 18409172120837883599
-19141452 34 18412833495164720891
-200 152 17489861614343986445
-21033648 29 17488723611419731952
-21065198 57 18339642239892461780
-21065201 7 18338230475636520416
-21267235 1 18409737269724545305
-22122407 14 15985110734086886691
-221490 88 18341614858294681064
-23402539 116 18261387871202833654
-23557571 272 18271811181336620388
-23559900 14 18412255151484586480
-26918003 58 18273213101421336048
-283562 15 18197212556557294529
-335352 9 18410291407202063341
-3421961 26 17907301310230129347
-350125 39 18341332288375921776
-4073 2 18410576154906670266
-4214541 1 18339080389303183048
-5104073 3 18271803455106725730
-67856867 119 18188214316245474868
-77188 2 18121500426164878365
-7970288 3 18121779701581042835
-9709674 26 18270685263970145590
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-433.79
-12.86
-3.46
-0.7
-17.99
-0.9
-0
-4.38
--1.42
--6.64
--0.05
-0.33
-0.05
-0.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-966.077
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1978656.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1978656.sdf
deleted file mode 100644
index 5d52f96b5243b9c0b8c5875ed756b2ebe1e2dbe1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1978656.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-49831001
-  -OEChem-10052115183D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.7703   -1.9925    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0029    2.0883   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0516   -0.2329    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6448    1.0654   -0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5330    0.2218   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1083   -2.4499    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9537   -1.0981    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3674   -0.7264    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1709   -0.3065   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5341    0.1740    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3147    1.0045   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5268   -0.7668    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9414    0.0713   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5646   -2.0537    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7819    1.1839   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3318   -2.8792    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4736    0.0723   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6989    1.1277    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4850   -1.2119    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1660    1.0134   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2094    2.5648   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8692   -1.3824    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7097   -0.2697    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5779    0.9244   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8029    1.9798    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7424    1.8782   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2293    1.9365   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5286   -2.5432    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2141    1.1834   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5060   -3.9664    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3606   -0.6601   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9819    1.2174    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9076   -2.1240    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5822    2.7595    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9740    3.3474   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6114    2.6871   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2940   -2.3810    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7862   -0.4175    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3088    0.8463   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9322    2.7214    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6022    2.5416   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9234    1.7752   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 27  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831001
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-15
-12
-6
-3
-13
-10
-11
-8
-14
-5
-7
-4
-17
-2
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.03
-11 0.14
-12 0.72
-13 0.12
-14 -0.14
-15 -0.14
-16 0.38
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.6
-30 0.06
-31 0.15
-32 0.15
-33 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.45
-5 -0.55
-6 -0.58
-7 -0.03
-8 -0.06
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 3 4 7 9 11 rings
-6 10 17 18 24 25 26 rings
-6 13 15 19 20 22 23 rings
-6 3 6 7 8 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.5073
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.801
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114469998476861577
-10411042 1 17834958955872315135
-10835480 77 18340763845053749456
-10906281 52 18201733824967217103
-11089746 13 18131628980565065793
-11315181 36 17632578275026221403
-12236239 1 18342737412031538574
-12422481 6 17385445427502359773
-12616971 3 16588309427366285262
-12788726 201 17702949119574866569
-13167372 99 18341614776606114376
-13533116 47 18059010580263797378
-13782708 43 11025795409844849184
-14790565 3 18339082571515581329
-15183329 4 18342457028071596672
-15196674 1 18337954592607326906
-15348495 7 16878237453376048441
-15400415 2 18409166649556158434
-18608769 82 18339365266801470691
-20281389 69 18187364311783170109
-20715895 44 18411983550879873030
-21033648 29 17988348378297944848
-21150785 3 16487251080237430101
-21236236 1 18411699924404537703
-21279426 13 18412831282792606078
-21859007 373 17677604259689202421
-23559900 14 18341888640810937016
-23576562 1 17201909539246663180
-249057 3 18409450267842576886
-2838139 119 18411416185900726437
-300161 21 18410008858145664834
-3004659 81 18409166606869729498
-335352 9 18410293597255283846
-34934 24 18335416863883221019
-350125 39 18408885131629521524
-397830 11 16371871684235425353
-4073 2 18114467863772984274
-4144715 1 18117005579195365866
-4340502 62 16443350832056446251
-44880568 143 14836121035884826737
-5104073 3 18260828237022395810
-57724786 102 16443919404443870228
-59755656 215 18339083688233673214
-59755656 520 18409724054727828527
-6328613 192 18411982468158042793
-636775 72 18272366499228674504
-7226269 152 18272935994890881617
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-19.8
-2.62
-0.77
-7.67
-0.53
-0.01
--10.72
-0.99
--0.31
--0.21
--0.96
--0.16
--0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1119.118
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979057.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979057.sdf
deleted file mode 100644
index d382d6845875d8b570b319f8ec385f47cafcd0f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979057.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-11221493
-  -OEChem-10052120433D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-    7.1340   -1.7915   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9708   -1.9788   -1.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2690    1.0923   -0.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5866    0.8403   -1.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5431   -0.3505    0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0015   -0.2955   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1717    0.6461    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6912   -1.3166   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3422   -0.3798    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7792    0.7596    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9676   -1.4575   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7157    1.5001    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9044    0.4503    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0698    1.4028    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4006    1.6044   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8113    0.0256    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9100    0.9811   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0567    1.7151   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5327    0.1362    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4406    0.4900   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5724    0.1393   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8958   -0.5964    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9558    0.0872   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6266   -1.4395    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6674   -0.7569    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0166   -1.5076    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9595   -2.0544   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4000   -0.8717   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1235   -2.7449   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0983    2.2564    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9473    0.3731    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4680    2.0781    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1414    2.1835   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0891   -0.6376    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2224    2.3772   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2429   -0.4552    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3978    1.7419   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7105    1.4855   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4587    0.6708   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1302   -2.0267    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7477   -0.8295    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5968   -2.1549    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11221493
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-2
-3
-7
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.73
-20 0.27
-21 -0.15
-22 0.23
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-29 0.37
-3 -0.58
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.27
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.14
-8 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 donor
-4 3 4 5 20 cation
-5 2 6 8 9 11 rings
-5 4 5 20 21 22 rings
-6 10 15 16 17 18 19 rings
-6 21 22 23 24 25 26 rings
-6 6 7 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00AB39F500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.7485
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.992
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18129658734246109576
-10299344 5 16702582739897342214
-10316853 100 18408046221247967710
-11524674 6 18342175601131395095
-11963148 33 17676480666133111203
-12236239 1 15769771373207583720
-12342043 65 18268991995337334604
-12516196 113 18335136505624348549
-12596602 18 17203607120827816963
-12730499 353 18343861126686081946
-13533116 47 17775567533478649034
-13560911 43 15195286465291550115
-13668630 136 18114183042752661203
-13673619 4 18343023255607427732
-13685833 64 18411983554837243207
-13782708 43 18339077078247284430
-13862211 1 17313379032739026401
-14028597 1 16199878275826866971
-14068700 675 16805321093923560221
-14117953 113 17822003234436519511
-14123256 34 17895199921998200329
-14251757 52 13542454411145814818
-14251764 18 15913324710931193389
-14294032 229 16734945628206864109
-14341114 176 18060136552530956464
-14344974 204 18118409681942691755
-14556957 393 14129060271007468751
-14767858 380 15430037651564586009
-14856354 85 16515408474082935875
-15131766 46 16985724692422448953
-15183329 4 16081090368087073743
-15348495 7 18200027486179465953
-15352257 5 18409731759393001859
-15419008 91 18115567340798922613
-15510794 2 18409161112788977779
-1577012 14 15626221346993501609
-16990350 14 16383642703841793301
-17844677 252 18060702766712465209
-18222031 100 17603586326581841132
-20028762 73 18113616828503217931
-20281389 69 14764349344834586153
-20554085 129 12103846743657430125
-21150785 3 16226052197369980982
-21267235 1 17748831834966393857
-21623969 137 18202284688561258822
-21781051 124 17023197045318546763
-220451 1 17418371432508948068
-22956985 138 16663714849669870562
-23016692 55 17458063767985587733
-2303208 19 18410011022408132053
-23035841 295 17313100861319887113
-23081809 10 15841263826848427837
-23198884 109 12468631725901760973
-23522609 53 15864925209756844037
-23559900 14 17459471238129029213
-23569943 247 18046063748694250906
-239999 70 18335136501703544464
-249057 3 12324240560233643920
-3004659 81 17240205447246728605
-3178227 256 17917709085841427798
-335352 9 17385435528604840983
-3383291 50 18114747135700783667
-34797466 226 18187366558093465476
-3663271 9 16845287284973057855
-397830 11 18195239142963075233
-4340502 62 17846212285081614110
-465052 167 18342178847809465022
-504579 68 14996003228960861402
-5104073 3 18059289847405571168
-5718773 13 18190459351739122938
-59755656 215 18113335297723554739
-6009941 240 18269273465872118521
-6700243 42 17314514716703059846
-86090 222 18269292195934671446
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.27
-21.8
-1.74
-1.42
-18.75
-0.25
-0.22
-10.5
-3.09
--1.49
--0.29
--0.91
--0.12
-3.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1161.05
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979093.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979093.sdf
deleted file mode 100644
index 3a0bb59fb31499c568103bc51a551385ed5270fd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979093.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-11463885
-  -OEChem-10052115183D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -9.2150   -0.3931    1.4014 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3198   -1.7262    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7704    0.7336    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8261    0.0432    1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3347   -2.6468   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8929    0.4223   -1.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9885   -2.4519   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1837    0.2479   -0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6350    0.5997    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4098   -0.5684    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2190    0.5546   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7655   -0.4872    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2748    1.8061    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4327    0.6918    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2063   -1.9369   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6478    1.8487    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7493    0.7254   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3110    0.3398    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5236    0.4672   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3802    0.6817   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0582    0.2962    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4568    0.0851   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9632    0.2182   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8540   -0.0215   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5829    0.1402   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5990   -0.1311    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9976   -0.2380    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8701   -0.2928    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6365    0.9564   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0583    0.0358   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7059    2.7328    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1092    2.8032    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4399    0.8930   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6579    0.2040    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0316    0.8159   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6914    0.1252    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1547    0.5546   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8698   -3.4434   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1355   -1.9104   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1438    0.4028   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4696    0.3075   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7893   -0.1889    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9841   -0.4611    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6676    0.9593    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4249    1.9257   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5274    0.1553   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8182    0.4276   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4829   -0.9658   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8184    0.6950   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 15  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 30  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11463885
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-5
-19
-17
-14
-12
-15
-9
-3
-20
-8
-18
-11
-10
-16
-1
-6
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-12 0.14
-13 -0.15
-14 0.08
-15 0.37
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.02
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 -0.15
-27 0.19
-28 -0.15
-29 0.28
-3 -0.36
-30 0.14
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.57
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-5 -0.41
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 15 cation
-5 2 5 10 12 15 rings
-6 11 17 18 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00AEECCD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.8294
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.894
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18272359914900527101
-10165383 225 18410574029478334788
-10299344 5 17704070698892197555
-10951579 204 17242171237062417861
-11315181 36 17489305318244082679
-11719270 70 17168141239296892163
-12089408 11 16845574222815814129
-12236239 1 17346875664113511956
-12741549 16 18040704876062383372
-13533116 47 18273214175189793650
-13560911 43 16988847194386891753
-13685833 64 18259706679242871727
-13885169 127 17458340819926926429
-14118638 360 18340206302084319912
-14170010 4 18334576845504794524
-14251764 18 17418373597662744005
-14251764 46 17749387075058009833
-14294032 229 15769774633241365937
-15183329 4 16845575327244693809
-15301273 46 17967529060943124349
-15419008 47 17895184515782790061
-15419008 91 17458891735123911917
-15510794 2 18040433300688903243
-1577012 14 17060337418628322461
-15840311 113 17131829911383230792
-15849732 13 17967813860203455831
-16120349 18 18341887528135072653
-18335252 98 18334576832968123604
-19315958 150 18409171025679310266
-20157964 124 18342175579275951384
-20554085 129 14477241548237268598
-21150785 3 11386369257858865841
-21267235 1 16660368091299326045
-22224240 67 18411978087370411526
-23516275 137 17703249337716205503
-23569943 247 17316471795844919962
-3004659 81 15791737412191122893
-3092352 35 17060617815183204910
-3383291 50 17458070382889352179
-3633792 109 18336542725651894001
-4073 2 18336826523531087994
-4340502 62 18341893009172420094
-5758199 1 15195570104635780581
-59755656 215 17313103025735718595
-67123 10 16081085996053232348
-9663363 56 16950276321345841061
-9962374 69 18041279988845143895
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-572.58
-29.51
-1.57
-1.33
-36.45
-0.97
--0.07
-0.76
-4.56
--4.3
--0.11
-2.11
--0.14
-1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1267.779
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979176.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979176.sdf
deleted file mode 100644
index 53aaf59a9a72f5dd6b8b7b58bb94b6e26fe85b7e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979176.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-49830698
-  -OEChem-10052120433D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    7.3607   -1.0950   -0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9406   -2.3345    1.0836 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9404   -2.3333   -1.0853 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6854   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5530    2.3497    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8131    0.4475   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6336    2.1477   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4792    0.2024    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2826    1.7519    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2477    0.1764   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1047    0.9873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5094    0.8071   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1552   -1.2258    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6446    0.0010   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2295    2.3691   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5529   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3069   -2.0076    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5055    2.8945   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4248    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8696    0.4646    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0942   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7260   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5577    0.9341    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0608   -1.5118   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6194    1.9536    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5202   -3.5656    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2092   -1.7572    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6302    0.4642   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4269    3.0875   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7329   -0.5621   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1603   -3.0820    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6666    3.9677   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2198   -0.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3498   -1.6432   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6158    1.1713    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9289    2.9936    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0176   -3.9126   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0182   -3.9118    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5220   -4.0077    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 35  1  0  0  0  0
- 25 36  1  0  0  0  0
- 26 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830698
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-18
-28
-13
-27
-14
-29
-3
-24
-16
-5
-32
-23
-30
-31
-2
-6
-15
-21
-4
-12
-26
-10
-11
-25
-9
-20
-22
-19
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 -0.14
-22 -0.15
-23 -0.15
-24 1.16
-25 0.16
-26 0.28
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.37
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-4 -0.36
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-6 10 12 13 14 16 17 rings
-6 7 10 11 12 15 18 rings
-6 9 20 21 22 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.2434
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270950259294556776
-10411042 1 18266459987984238179
-10595046 47 18335986453887886412
-11315181 36 18409168796754943889
-11524674 6 16774079587854135935
-11991303 11 14634878573303255410
-12107183 9 17760081822228420456
-12166972 35 18113903783594499508
-12236239 1 18260268546616907036
-12760667 363 18337111267726821675
-13073987 5 18342455963094196304
-13167823 11 18409727357277785624
-13248334 5 17618222154579565585
-13288520 33 18410856560341656445
-13533116 47 18336829813534071668
-1361 4 18338799021716595986
-13782708 43 18131630105920272375
-13911987 19 14273456976845611849
-14211702 104 18411989065280634814
-14347332 77 18409728465231596525
-14461889 52 18339635763582959616
-14556957 393 15502383274657491918
-14931854 50 17822559608547402411
-15152005 304 18121231037100726963
-15183329 4 18260546697695060818
-15196674 1 18410573985426147488
-15250474 111 18188479181903098586
-15419008 42 17840583700191046988
-17492 89 18338234985289286669
-17844677 252 18411706478187138168
-18335252 98 18339363084245583416
-19958102 18 17967807267107253599
-20028762 73 18412543189767755466
-21130935 74 18343866631948211722
-21197605 99 18342459283447028430
-21236236 1 18411700976571019089
-21267235 1 18410298012027853161
-21623969 137 17561367257971523006
-23081809 10 17822298955249914932
-23522609 53 18121251802655251061
-23559900 14 18339633551522275513
-3004659 81 18259983773632463448
-335352 9 18410571813243431829
-3383291 50 18260829353814801779
-397830 11 18130773591142551416
-4073 2 18114187471132897712
-4214541 1 18410856525370319621
-439807 62 18411419535774510491
-465052 167 18201722856011075204
-497634 4 18334576832720639461
-5104073 3 18202282502528562968
-531348 171 17751070315316614373
-559249 180 18409728426988366957
-5718773 13 18340766061388970455
-7495541 125 17846775239193301176
-7970288 3 18122623014567916463
-9996256 80 18410575080436715994
-999808 66 18041008384004336907
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.58
-20.33
-3.39
-0.65
-12.83
-0.73
-0
-15.43
-0
--3.25
-0
-0.33
-0.15
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.88
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL197923.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL197923.sdf
deleted file mode 100644
index 4f7a0f119a0b7b00cd0f586c8aac24e64a10edf4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL197923.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-44406013
-  -OEChem-10052120433D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -0.6253   -3.4874   -0.5446 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1761   -3.3990    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8404   -1.5323   -0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3046   -1.2291    1.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1563   -2.7064   -1.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8577   -1.1012   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0702   -0.5216   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9789   -2.3915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5311   -0.9283    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2254   -2.1022    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6233   -0.8314    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7003   -1.2712    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5823    0.7926    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3765    0.5902   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6017   -2.3062    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7305    1.8967    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9292    0.9593    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4555    0.8563   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0698    1.6385    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2255    3.1677    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4243    2.2303    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2278    2.1705   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8420    2.9527    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5724    3.3344    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9211    3.2187   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1482   -0.0125    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6676   -0.9365    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5064   -1.5018   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9538   -2.2921    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8187   -0.6192    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8122   -1.4929   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8238   -0.3528    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6795    1.7990   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6155    0.1172    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9097    0.0492   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7884    1.4440    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5630    4.0280    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4725    2.3604    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5108    2.3775   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3813    3.7691    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9578    4.3239    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7436    4.2419   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44406013
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-26
-13
-22
-2
-23
-10
-36
-39
-9
-21
-7
-27
-45
-8
-42
-16
-34
-6
-28
-46
-33
-15
-18
-4
-41
-11
-3
-31
-24
-38
-14
-25
-12
-17
-37
-20
-5
-29
-32
-35
-19
-44
-30
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.11
-10 -0.05
-11 0.14
-12 0.3
-13 0.05
-14 -0.14
-15 0.71
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-3 0.3
-31 0.27
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.15
-41 0.15
-42 0.15
-5 -0.73
-6 -0.01
-7 -0.2
-8 0.39
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 1 6 8 9 10 rings
-5 3 5 6 7 8 rings
-6 13 16 17 20 21 24 rings
-6 14 18 19 22 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02A594FD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1042
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.864
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18410292549383327884
-10871710 139 18340486793792821695
-10937287 8 18410579491299544110
-11059048 146 17972337362746803692
-11374522 363 18042677308800048540
-11408170 253 15301989996606432828
-11513181 2 18272936029150673166
-12107183 9 18337383826135167650
-12422481 6 17530967926090487525
-12788726 201 17832160676338249494
-12925494 130 17903355905891155669
-12978246 48 18265613186793207225
-13398642 44 17750816495597724796
-13583140 156 17025424501336647355
-13617811 41 18122327237259789717
-14117953 113 17834389025841917116
-14251764 38 18339083804055241908
-14251764 75 18337686298695902344
-14429114 114 18268143343706501584
-1454969 45 18342174463259622667
-14556957 393 18127951162068716191
-14739800 52 18125421254548835520
-14790565 3 18340771438465926785
-14932702 115 18059857298194951808
-14950920 106 17458343018121734635
-15001296 14 18334575763036418456
-15142526 21 18113902645496484843
-15297060 5 18131355185253417154
-15475509 8 18337959966376604118
-16760501 71 18335709304138084089
-17810953 82 18336831888019099884
-21049683 271 17757540125999408247
-21864079 5 18408606984957027202
-235170 7 17202218489175931556
-23559900 14 17916033364857600238
-245318 6 18115042864703174245
-312425 83 18059587944164134854
-325973 47 17400353451928916436
-338550 245 18334861614922387892
-3472631 163 18342176652680146143
-38570 142 17532963634605642068
-474 4 18187081728362187778
-6700243 42 17483704538144043822
-7064713 232 18339069420051336432
-7808743 9 18341889692988227747
-9980921 221 16672784021483122564
-9981440 41 18335142045905216747
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.53
-12.72
-5.16
-1.08
-1.31
-0.16
--0.07
-11.89
-1.2
--0.85
--0.41
-0.71
-0.03
--2.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1083.937
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979252.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979252.sdf
deleted file mode 100644
index 315996273bb09dfa2f02050ceaa38a869f551f0f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979252.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-25205759
-  -OEChem-10052120433D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -4.5584   -1.2049    1.6674 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1778    0.3585    2.2621 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7764    0.8006    0.8557 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4063    3.9858   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3239    3.4158    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8854    1.0945   -1.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9999    0.4705    0.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5877   -3.7063    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3655    1.6729   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2192    1.4198    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4966    1.2149   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3377    0.1628   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0649    3.0117   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9929    2.7361    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1698    0.4902   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2927   -1.1487   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9572   -0.4940    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8608   -0.9380    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0800   -2.1329   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9124   -1.8055   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8471   -0.1442    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9889   -1.7497    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5963   -1.5089    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8001   -3.1155    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5146   -2.8855    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5482    1.0978   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8975    2.2170   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3366    0.2564   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7533    0.6936    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2060    1.5110   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6476   -1.4168   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0438   -3.1543   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5175   -2.5861    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9898   -1.3370    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6867   -0.9228    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6475   -3.7919    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5518   -3.3809    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 14  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25205759
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-70
-21
-121
-114
-104
-116
-95
-115
-111
-7
-50
-102
-10
-40
-89
-128
-131
-42
-67
-106
-17
-47
-49
-124
-108
-26
-122
-6
-132
-32
-12
-20
-76
-107
-96
-100
-133
-27
-129
-69
-64
-80
-99
-109
-119
-36
-125
-113
-35
-127
-15
-112
-29
-48
-83
-62
-105
-25
-53
-90
-59
-39
-28
-58
-52
-130
-43
-8
-123
-110
-92
-38
-66
-72
-75
-19
-45
-77
-88
-63
-126
-98
-33
-14
-31
-79
-71
-94
-97
-103
-16
-118
-2
-73
-87
-18
-120
-34
-30
-56
-117
-37
-1
-55
-68
-81
-84
-78
-5
-54
-46
-82
-4
-61
-41
-23
-13
-24
-91
-85
-22
-44
-74
-57
-65
-51
-9
-93
-86
-60
-101
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 0.03
-11 0.51
-12 -0.14
-13 0.64
-14 0.64
-15 -0.15
-16 -0.15
-17 -0.14
-18 0.1
-19 -0.15
-2 -0.34
-20 -0.15
-21 1.16
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-28 0.4
-29 0.4
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-5 -0.57
-6 -0.87
-7 -0.6
-8 -0.62
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-4 9 10 13 14 rings
-6 12 15 16 17 19 20 rings
-6 8 18 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-01809BFF00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.9332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18049167970840492088
-11578080 2 17126437789647121888
-12156800 1 17189858582446754430
-12363563 72 15865454246606134653
-12553582 1 18339912707010619198
-12633257 1 18342738477252461039
-12788726 201 17330809354651384764
-13135754 10 17480035090058871574
-13533116 47 18337955701152150315
-13583140 156 18264778821493497281
-13965767 371 17988094377842664337
-14790565 3 18192432094436963436
-14844126 61 17474069161483879706
-14955137 171 18270978855287319198
-14957384 54 16271635797536748416
-17974551 9 18338527360966789913
-20739085 24 18263073474406081664
-21041028 32 18265333911092387854
-21427221 339 18131359600168716355
-35225 105 17113860780973960307
-3737641 26 18409451350153249558
-392239 28 17047384350913688035
-445580 2 18046053866432885901
-445580 42 17324625697041654586
-539174 4 18342172319026580143
-6287921 2 18192716862920133162
-7097593 13 18343580771836122429
-77296 10 18336817685469490519
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.99
-7.27
-4.53
-1.89
-4.04
-1.51
-0.27
--4.25
--4.11
--4.98
--0.43
-1.78
-0.45
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.064
-
-> <PUBCHEM_SHAPE_VOLUME>
-252
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979318.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979318.sdf
deleted file mode 100644
index 86607831adc9af6f90368b657252f8a7aa72ce2c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979318.sdf
+++ /dev/null
@@ -1,217 +0,0 @@
-600129
-  -OEChem-10062121523D
-
- 31 33  0     1  0  0  0  0  0999 V2000
-    2.6779    0.0612   -2.5861 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7079   -0.3446    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9041    2.8672   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7683    1.9745    0.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7171   -2.6618    0.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3243   -3.7714   -0.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0813   -0.2390   -0.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.9065    0.9474   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1638   -0.0484    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8159   -1.5291   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7792    2.3011   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1443    0.8225    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0304   -1.5330    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4198    0.0966   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0396   -0.0179    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2700    3.1115   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5502    0.2718    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1700    0.1573    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1860   -2.7681   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4254    0.3022    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0437   -0.2523   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1494    3.8488   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0834   -0.1342    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2030    3.0571   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4612    2.7585   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0171    4.1663   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5392    0.3870   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0734    0.1793    3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3053    0.4382    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3393   -3.5822    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6148   -2.5617    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 19  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 20 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-600129
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.08
-10 -0.07
-11 -0.33
-12 0.35
-13 0.18
-14 0.08
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 0.49
-2 -0.14
-20 -0.15
-22 0.27
-23 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.4
-31 0.4
-4 -0.71
-5 -0.9
-6 -0.56
-7 0.46
-8 -0.18
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 3 4 8 11 12 rings
-6 2 7 8 10 12 13 rings
-6 9 14 15 17 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0009284100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.3288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.712
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17910706200713569712
-11112241 14 16698316571270484754
-12716301 132 18342736312757385202
-13140716 1 18266187317178885761
-13538477 17 18113330908087246512
-13583140 156 17482220086415011442
-14022347 108 18120952851382324766
-14817 1 14682520296334389688
-15375462 175 18339094751515325174
-15852999 172 17902480754331185549
-16945 1 18337121102526572709
-19049666 15 17775014431647925482
-20600515 1 18053082197632789727
-21421861 104 16608285637814001403
-22112679 90 18113903783747142196
-22149856 69 17615420156592148369
-2334 1 17978241778863069869
-23419403 2 17345217561074638612
-23526113 38 17631741443914935806
-23557571 272 18270413809927687364
-23598288 3 18115012095826269514
-23598294 1 18335707177986607204
-2748010 2 18341621390613118287
-3286 77 16557372468542733215
-34934 24 17618511325171442837
-350125 39 17762627191973671441
-5845 1 17620716876587334944
-7364860 26 17551221870438831207
-77492 1 17603590746303161540
-81228 2 18125415734840671594
-90525 40 18334289834257138970
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-397.73
-4.67
-3.44
-1.93
-1.32
-0.63
-0.03
--0.09
--0.95
--2.71
-1.31
-2.48
-0
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-857.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-223.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979357.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979357.sdf
deleted file mode 100644
index f1aae6ebe17d321a05b30575c5a8bd786c083717..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979357.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-49830874
-  -OEChem-10052120433D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -2.5092   -2.2148    0.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6329    3.1761    2.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1672    3.4224   -1.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8700   -1.7666   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0760    1.4101    1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4337   -0.0028    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3537   -0.4912   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3824   -1.8817   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9311   -1.0860    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8170    1.7464    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9302    1.9044    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1671    0.1180   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1870   -2.6966   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2313   -3.5574    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3315    1.3227    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1264    2.9418   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9773   -0.6846   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9856   -2.0701   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3442    1.7897   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0464    2.8322   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6718    1.2038   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9741   -0.0222   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3190   -0.6242   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4465    0.1817   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4657   -2.0005    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6880   -0.4330   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7511   -2.5176    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9636    2.0036    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2111   -1.1499    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6632    1.3935    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9243    1.2233    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1732    1.1962   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1981   -3.7758   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5083    0.5275    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4997   -3.5228    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8286   -4.1339    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1641   -3.9975    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0878    3.4372   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6066   -0.2201   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6224   -2.6743   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4650    3.6827    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5441    3.3367    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7904    3.2436   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4479    1.8221   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1941   -0.6667    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4036    1.2613   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6116   -2.6638    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5990    0.1510   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9196   -3.5847    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 41  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 26  2  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 22  2  3  0  0  0
- 21 44  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830874
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-49
-41
-21
-24
-78
-80
-23
-92
-29
-6
-32
-91
-50
-47
-64
-28
-67
-58
-25
-43
-89
-68
-55
-30
-81
-90
-87
-40
-76
-20
-72
-63
-61
-46
-95
-62
-54
-59
-18
-2
-79
-85
-19
-56
-9
-53
-70
-11
-73
-66
-44
-57
-96
-31
-15
-45
-48
-52
-38
-39
-16
-3
-8
-69
-26
-34
-88
-60
-10
-84
-35
-7
-86
-74
-65
-12
-5
-75
-71
-51
-42
-27
-36
-14
-94
-83
-4
-33
-77
-13
-22
-93
-17
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 0.05
-10 0.27
-11 -0.14
-12 -0.15
-13 -0.15
-14 0.26
-15 -0.15
-16 0.16
-17 -0.15
-18 -0.15
-19 0.03
-2 -0.99
-20 0.16
-21 -0.18
-22 -0.18
-23 0.03
-24 -0.15
-25 -0.15
-26 0.16
-27 0.16
-29 0.15
-3 -0.62
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.36
-42 0.36
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.32
-6 -0.18
-8 -0.15
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 cation
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-5 1 6 7 8 9 rings
-6 3 11 15 16 19 20 rings
-6 4 23 24 25 26 27 rings
-6 7 8 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.2861
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.763
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18116698652706657109
-105312 117 13695588849605822920
-10871710 139 18116992174591930931
-11135926 11 17899996107482976628
-11200772 48 17822846477427595549
-11393246 34 18200315395371237662
-11497681 19 18272652368641789166
-11552529 35 18200877262723335600
-11720765 8 18197205061559801357
-12166972 35 18340762766689689999
-12788726 201 18042391439912667024
-12895836 83 12685090388784851373
-12988421 55 17195466091459282184
-13828863 39 8646500638966328631
-14068700 675 18202558497026399593
-1454969 45 18335703901707626780
-14659021 117 18260539009598261516
-14844126 61 17847059965581151611
-14848178 5 18341326768968049422
-15163728 17 13118547499481378053
-15183329 4 17386273342188068343
-15250474 111 18042399128780022002
-16628084 112 17607234364613341515
-17627616 140 17751633248175232202
-17857418 61 18408886214124602526
-19315092 285 17559954501182639962
-19319366 153 17043185320291401877
-20775438 99 16975579619203319255
-21033650 10 16298374756214297292
-21458453 9 12606266529060143751
-21756936 100 9151168753553421684
-23198884 109 13767930117400980544
-23559900 14 18262794210820290792
-23572383 38 18190454042705273474
-255183 313 18124610677945493193
-3027735 51 18192140512974229183
-312425 83 16951689288434751583
-339767 52 18334851745256060914
-3459 83 18411134762695498141
-3729539 64 17968084305794353691
-4280585 95 18187355554597911624
-444735 79 11383542473482841381
-46194498 28 16445327934288334813
-57527295 17 17626955527961501097
-57527585 103 17971504916348649747
-5924683 9 18272371923687108792
-5937810 71 11958573839924028058
-613672 6 18188481501564687642
-6431902 208 18408608071842592682
-9981440 41 15480707399374849024
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-535.72
-13.64
-4.25
-1.91
-22.67
-0.65
-0.88
--13.31
--4.3
--1.59
-0.33
--2.86
-1.04
--1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1175.385
-
-> <PUBCHEM_SHAPE_VOLUME>
-288.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979516.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979516.sdf
deleted file mode 100644
index 693eb76a699b90e0b871a1510e95c34d76f3ad48..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979516.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830371
-  -OEChem-10052115183D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    4.4950    2.0003   -0.5517 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3020   -0.2178    1.1075 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1753    0.9153   -1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1252    0.0106   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1954   -2.3876    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0548   -0.7570    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8670   -2.1240    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2642    0.4570    0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5406    0.1816    0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2571   -0.1910    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2740    0.8537    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5322    0.3041   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8544    0.7528    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6514   -0.5368   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1250   -1.5621    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8100    2.0818   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0106    0.4878   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3464    0.9191    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4069   -1.8695    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8913    0.5563    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9936   -0.0692   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3833    0.3897   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0263    0.8210    1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4442   -0.3986   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2978    0.1959   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8317    0.7662    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8187   -0.0418    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9525   -0.0192    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9451   -0.2859   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2127   -0.2405    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2053   -0.5073   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3391   -0.4848   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2997    3.0311   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3706    0.3542   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0072    1.1245    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1952   -2.6163    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9855    0.1824   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4082    0.9524    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8610   -1.5167    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0163   -1.5890    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8269   -3.1174    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5582    0.5901    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6128   -0.1429   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0449   -1.2805    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6599    0.5283    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2468    1.6607    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8912    1.0079    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5312    0.3517    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8683    0.1698    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1177   -0.3197   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3054   -0.6975   -2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3204   -0.6570   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 15  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830371
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-19
-33
-39
-38
-15
-35
-40
-6
-27
-7
-36
-25
-13
-8
-4
-21
-26
-34
-5
-18
-22
-11
-37
-2
-32
-28
-3
-14
-9
-20
-12
-23
-16
-10
-29
-31
-24
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-11 -0.05
-12 0.04
-13 0.05
-14 0.09
-15 0.41
-16 -0.11
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.19
-20 0.12
-21 0.54
-22 -0.15
-23 -0.15
-24 0.3
-25 0.69
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.19
-31 -0.15
-32 -0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.57
-40 0.4
-41 0.4
-42 0.37
-48 0.37
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-6 -0.73
-7 -0.9
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 5 7 15 cation
-5 1 10 11 12 16 rings
-6 13 17 18 20 22 23 rings
-6 27 28 29 30 31 32 rings
-6 5 10 12 14 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.8423
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 16413208984160637197
-10162869 55 18409165528305417548
-10299344 5 18202283602767579607
-106641 1 16200148798968587240
-11135609 127 15502670338299062886
-12089408 11 17632860827823614164
-12144603 126 17847064380717822329
-12236239 1 17988648450551774360
-12522641 24 17489581299620382840
-12741549 16 17603861209691523756
-12838862 33 18261101990085608242
-13383668 1 18189050907957423550
-14040221 8 15285643149988528030
-14118638 360 18187359883851249033
-14150022 121 13398642623670437563
-14251764 18 18202565073201396687
-14251764 46 18410575088958046211
-14344974 52 15791739640878346100
-150020 25 17530966886908367611
-15183329 4 18408036308932206459
-15198563 99 17531804650429335413
-15247644 1 18410013230164818730
-15419008 47 17240475919298462765
-15510794 2 17603591854800363219
-15840311 113 17560798866933198248
-16120349 18 18342455980996810432
-16728433 110 18272086123430827193
-16728433 281 17315340446474229757
-1818759 1 17846785109344489591
-19841028 212 18129664093305219126
-20105231 36 17385729115146902315
-21150785 3 17458064863629373111
-21792934 111 16057158406354877496
-22956985 138 16842499837986259102
-232437 2 17632297865750078278
-23522609 53 17844835709963358145
-23576562 1 13985531217471723391
-24771293 8 12829481525222297615
-24893992 56 12612762336714917429
-249057 3 18333732450486387871
-335352 9 18408047317086263204
-335507 130 18259702307192947037
-3383291 50 15410890804451965575
-3633792 109 18334295345038017385
-4098825 35 18335137545576224405
-45377200 153 18042406997687876307
-5219985 9 17917711301659652025
-5381727 24 13984661455785551977
-57303763 39 14763769962378956404
-5937810 71 17095516242221282829
-59520757 100 16081664381887066738
-59682541 35 14405181772366450986
-6081469 158 16877941629561941782
-67123 10 17060620005795912192
-9663363 56 16056880222225130153
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-618.48
-34.24
-1.57
-1.26
-34.87
-0.32
--0.03
-5.94
--3.57
--3.06
-0.09
-1.74
--0.14
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1345.917
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979554.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979554.sdf
deleted file mode 100644
index 95e82e9138ff75f567a7acb919d8b929338d3363..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979554.sdf
+++ /dev/null
@@ -1,374 +0,0 @@
-49830547
-  -OEChem-10052115183D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -1.0099    2.4906   -2.8183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7768    2.1649    1.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.2700    2.2370    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0230   -0.6194    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5337    1.3033   -0.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3584   -1.8516   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9486   -3.3263   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5576   -2.3747    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4860    0.6481   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8210   -0.6223   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6996    1.1942    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0638   -0.1875    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0286    2.5813   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0156   -2.2886   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3047   -1.9984    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4308    2.4782   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0242   -1.5475    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5957   -3.1586   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6956   -3.4504   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6226   -3.9119   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4160    2.4312   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7898    2.4279    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5543   -1.5687    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7600    2.3341   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1338    2.3311    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1189    2.2841    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8814    0.7992   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1851    3.3387   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5877    2.9527    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9960   -2.6396   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2555   -0.6545    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4760   -4.0157   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8732   -4.8138   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0348    2.4586    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7742   -0.7068    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5173   -4.0687   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5297    2.2968   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3987    2.2910    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 12  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830547
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-111
-24
-107
-90
-70
-2
-84
-116
-63
-77
-86
-115
-103
-13
-122
-85
-16
-117
-112
-33
-83
-30
-53
-109
-23
-61
-59
-40
-18
-75
-15
-100
-58
-71
-108
-73
-57
-27
-91
-89
-110
-68
-22
-31
-114
-12
-34
-88
-50
-6
-123
-62
-51
-49
-105
-46
-119
-47
-7
-92
-104
-80
-87
-102
-65
-39
-43
-99
-3
-44
-79
-76
-5
-101
-25
-10
-21
-124
-55
-4
-48
-37
-106
-97
-11
-82
-69
-8
-56
-32
-98
-94
-96
-42
-74
-20
-28
-54
-26
-67
-36
-29
-38
-93
-52
-45
-17
-19
-64
-78
-41
-35
-9
-60
-120
-66
-14
-95
-121
-81
-72
-118
-113
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.03
-11 0.64
-12 0.64
-13 0.51
-14 0.1
-16 -0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.18
-22 -0.15
-23 0.14
-24 -0.15
-25 -0.15
-26 0.18
-27 0.4
-3 -0.57
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-4 -0.57
-5 -0.87
-6 -0.6
-7 0.3
-8 -0.71
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-4 9 10 11 12 rings
-5 7 8 15 18 23 rings
-6 14 15 17 18 19 20 rings
-6 16 21 22 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.3843
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 18265063602930400636
-10675989 125 15461555552567159063
-10688039 33 17896313795675042671
-10871710 139 18046364169008365612
-11370993 70 18268146452945994528
-11513181 2 18131082544882620543
-11578080 2 12744560838027430635
-12035758 1 17907850709657171330
-12156800 1 18123505822886810231
-12422481 6 18191896507656076825
-12788726 201 18051149269192456836
-13004483 165 18192981836953596538
-13122387 1 17112700289574692591
-13140716 1 18337954489533237362
-13402501 40 17759253902910197967
-1361 2 18194407676418935833
-138480 1 16970833585312705547
-13965767 371 18127721299065843394
-14081887 123 18054777653664867560
-17138139 8 17697271319002161493
-18336668 15 17615400798128617964
-19591789 44 17546452176661815398
-1979834 28 18048907133625173129
-19930381 70 17762907563180743065
-21133410 38 18130514021005438995
-21197605 99 18410586072123255059
-22113638 7 17979357791507472223
-23419403 2 17273401988264804473
-238 59 17396678914317373765
-244849 19 17346328072910153710
-3052486 1 18263101997188254182
-35225 105 17545541995502242352
-4340502 62 18269843017232439537
-469060 322 17168140169617666694
-5282274 181 18337122150292910069
-6287921 2 17695352473648152315
-6438718 38 18130784585625806751
-653340 110 18198056078594566504
-7226269 152 16678962228447466556
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.14
-7.22
-5.68
-1.49
-2.25
-5.21
-0.77
--4.13
--3.06
--2.06
-1.21
--0.84
--1.07
-0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1110.679
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979577.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979577.sdf
deleted file mode 100644
index 7a3ca44898e385f68f54ea80550279e4dd454153..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979577.sdf
+++ /dev/null
@@ -1,336 +0,0 @@
-18451141
-  -OEChem-10052115183D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -4.1855    1.7574    0.1915 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4592    0.3331   -1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7215   -2.6894   -0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6681    0.2058    0.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3912   -2.4199    0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5835    0.3945   -1.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9396    0.0993    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8599   -0.4621    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9107    0.5975    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1598    0.0382    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4809    0.4971    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4951    1.8416    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2533   -0.8151   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6763   -1.8517    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0868    0.6245   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0707    0.3617    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3505    0.5353   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2850    0.3029    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9581   -2.1655   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4536    0.2644    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7334    0.4384   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9993   -0.0940    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0951    2.1335   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5879   -0.3142   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7093    0.1067   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6725    0.2241   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2011    0.0731   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6086   -0.0854    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3651   -0.0599    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2808    0.1802   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6882    0.0218   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5243    0.1545   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8535   -0.2284    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0175    2.8045    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5633    0.3288    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0649    0.6391   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7435   -2.9029   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8698    0.1587    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3074    0.4756   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0318    0.2682    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0130   -1.1772    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6592    0.0646    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1050    2.5511   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4472    2.6745   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7318    2.3558    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9949    0.1094    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5559   -1.8769    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3138   -3.4267    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5739   -0.6015   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9778    0.8506   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9637    0.0164    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3043   -0.1420    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4283    0.2860   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6511    0.0051   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5878    0.2383   -3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2106    0.7564    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6765   -0.8418    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6458   -0.7199    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 14  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 47  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 49  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 24  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  3  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 29  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 33  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451141
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-22
-14
-10
-13
-17
-18
-26
-9
-8
-12
-6
-11
-20
-5
-15
-16
-4
-3
-24
-7
-25
-1
-27
-23
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.04
-11 0.05
-12 -0.11
-13 0.07
-14 0.41
-15 0.47
-16 -0.15
-17 -0.15
-18 0.12
-19 0.16
-2 -0.57
-20 -0.15
-21 -0.15
-24 -0.07
-25 -0.2
-26 0.69
-27 0.12
-28 -0.14
-29 -0.15
-3 -0.62
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-46 0.37
-47 0.4
-48 0.4
-49 0.36
-5 -0.9
-50 0.36
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.99
-7 -0.55
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 15 22 23 hydrophobe
-3 3 5 14 cation
-5 1 8 9 10 12 rings
-6 11 16 17 18 20 21 rings
-6 27 28 29 30 31 32 rings
-6 3 8 10 13 14 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198AC500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.7445
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.01
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18202565068996568137
-10299344 5 18113618993846820186
-106641 1 11959730477903290024
-10674148 151 18411416228412296699
-11410812 94 13686307834340492163
-12089408 11 17821729463876640030
-12144603 126 17822009800301765488
-12522641 33 17603586309744935458
-12559415 135 18407760336051818792
-12643181 29 18202564011928405839
-12741549 16 16415760825562255857
-12758862 11 18131066073772132921
-13947947 74 18272373057653505139
-14040221 8 18412832373962881588
-14251764 46 18407759235410796352
-14294032 229 18262234401321906501
-15065858 18 17704070707577246750
-15183329 4 17022618702871969586
-15247644 1 16128657457144181286
-15392192 104 11312059846996845060
-15419008 91 18059277817925498240
-15510794 2 17418095395672750140
-16087824 20 18336262346219644957
-20105231 36 18261397784430848547
-20609170 92 18262511469772019533
-21360443 120 18040714745179441275
-21360443 89 8790590508890819905
-21792934 111 16774072986837405704
-21792961 116 17561367253259902049
-232437 2 17967533484653879339
-23559900 14 18199460146796264161
-249057 3 18409450310201555572
-3092352 35 17312822693320594123
-335352 9 18410569596702404423
-4017518 198 17917991685941770087
-4625314 4 18059852921485827368
-57828716 8 13686292466462417981
-58083652 198 16200153244196747866
-58902169 19 17676773175766313542
-59521270 166 18335699412949642797
-59521660 218 17676759865341312667
-59682541 35 11674879996189883927
-6126387 218 15554453981281056801
-6691757 9 18341342137025751163
-67123 10 15719393936355532337
-9663363 56 17132112442878963872
-9962374 69 15625929964065146928
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.2
-38.48
-1.64
-1.35
-33.76
-0.73
-0.13
--3.62
-10.76
--4.1
--0.05
-2.02
--0.16
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1410.955
-
-> <PUBCHEM_SHAPE_VOLUME>
-359.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979690.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979690.sdf
deleted file mode 100644
index 23945e1ccef21dc32c8179665c5c6f98e1384596..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979690.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-49830399
-  -OEChem-10052115183D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-    6.6386   -0.7054   -0.0095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8260   -0.9426    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4631    0.1349   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3431   -3.0930   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0062    0.7890    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6618   -1.1560    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0554    4.6144    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6729   -3.3427   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9593    4.0307   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9868   -1.8381    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0362    0.3744   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2268   -1.1140    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3062    1.0270    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5343   -1.4804    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6797    0.7897    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2989   -2.7019   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4822   -0.7948    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0114   -3.2380   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1947   -1.3307    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0407   -2.5523    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6214   -2.5018   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8454    2.6319   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0430    1.8102    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1683    3.8276    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7953    1.5978   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9015   -0.6235    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3410    3.0210    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4058    4.0598    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4748    2.8248   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0587   -1.3747   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8815   -2.7430   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8062   -2.7126    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1783   -2.1945   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1128    0.2567   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1968    1.0513   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0883   -1.7837    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1042   -0.9150    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1536    1.2947    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4792    1.9590   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8755    1.7030   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6184    1.0549    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5486    0.1377    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0910   -3.2560   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6500    0.1465    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8398   -4.1886   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5824   -0.7898    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3768   -4.0958   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5480    0.6900   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3136    3.1743    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6352    5.0008    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9319    1.1033    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1023    2.1350   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0764    5.5587    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7243   -3.4270   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 44  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 46  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  2  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830399
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-59
-78
-84
-20
-74
-24
-25
-36
-39
-79
-81
-13
-56
-35
-47
-38
-72
-42
-4
-62
-48
-9
-66
-68
-29
-70
-18
-5
-11
-34
-54
-51
-83
-86
-63
-85
-7
-45
-80
-77
-6
-55
-64
-37
-32
-31
-12
-65
-71
-40
-15
-8
-87
-16
-17
-44
-69
-50
-82
-21
-10
-27
-52
-60
-46
-76
-57
-41
-58
-2
-49
-53
-43
-19
-22
-30
-88
-28
-75
-23
-73
-3
-61
-26
-14
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.84
-20 0.1
-21 0.72
-23 0.1
-24 -0.15
-25 -0.15
-26 0.41
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.81
-30 0.18
-31 0.16
-4 -0.6
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.15
-49 0.15
-5 -0.6
-50 0.15
-51 0.4
-52 0.15
-53 0.27
-54 0.15
-6 -0.62
-7 0.3
-8 -0.62
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 cation
-1 3 cation
-1 4 donor
-1 5 donor
-1 7 donor
-1 9 acceptor
-4 4 6 8 21 cation
-5 7 9 22 24 29 rings
-6 14 16 17 18 19 20 rings
-6 2 3 10 11 12 13 rings
-6 22 23 24 25 27 28 rings
-6 6 8 21 26 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F859FF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.9905
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.992
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 15881480315628818219
-10439779 11 17980750855749847584
-10483366 6 18190478223994025964
-11456790 92 18114745928113015659
-12717326 135 15938349488906898677
-12788726 201 18261673658923088282
-12925494 130 18337390556596807819
-13402501 40 18334856104083084732
-138480 1 18338516456171035390
-14028597 1 17531795854467811298
-14117953 113 18343023268202160070
-14681490 219 18335983077768687392
-14725015 67 18262227820871859290
-150020 26 18044952396125813129
-15274700 256 18336823097598099970
-15274700 259 17388238059132781029
-15320467 1 18410855451580444765
-15400415 2 17762337320632309545
-15419008 47 17967533437620132293
-15420108 30 17839726399634509650
-15483637 11 17977383828696424541
-16087824 20 18339081488603749340
-16760501 71 18410296951983723731
-18335252 114 18338790135914232839
-18681886 176 18413383250578468523
-19301679 30 17903911159616870970
-20567600 299 18196650915803357832
-21133410 127 17753320174191042805
-21298829 104 18342737472208735616
-21344244 78 17900236651458605034
-22122407 14 18340782472558826539
-23559900 14 18410852175122285163
-24771293 8 18128800006620707674
-3014063 31 18409446947363306716
-4144715 1 18188218723008423811
-513532 50 18129956675303747182
-5265222 85 17615138014755537252
-550186 83 17750213924644850520
-58902169 19 18059561478765846847
-6443956 14 18408887373459940900
-653340 110 18196084444309232328
-9961470 85 18269548519471282249
-9981440 41 17402043899827393818
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.99
-14.52
-6.06
-0.77
-17.42
-5.14
-0
--4.56
--1.52
--4.75
-0.25
-0.11
-0.19
-0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1306.302
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979718.sdf
deleted file mode 100644
index e87851ba990e278a9c9663c5e9755e7767745b78..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979718.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-794531
-  -OEChem-10052120433D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    3.1537    2.2262    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2926   -0.8602    0.7991 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8651   -0.0146    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0335   -0.9555   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9072    1.2244   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3043   -0.5823   -0.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0727   -0.2254    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1935   -1.0899    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2153   -2.0927    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9281   -2.2640   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4849   -0.3034    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1393   -0.6784   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6842    1.0350    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3812   -2.9987    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4042   -3.4544   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2966    0.4754    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5421    0.5796    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6427    1.4215    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2779   -0.1727   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0539    1.8317    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9163    1.0116    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0307    0.5491   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8068    2.5535   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7951    1.9121   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2389    0.1271   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1743    0.7453   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1819    0.3382    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0767   -1.0969    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8042   -1.3407   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3614    1.6935    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9833   -2.7757   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0458   -4.0374    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0150   -2.9805    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5049   -3.2262   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1675   -4.2457   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1375   -3.8461   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9581    2.3950    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5016   -1.2229   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3047    2.3549    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8059    0.0518   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6270    3.6158   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3833    2.4748   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5726   -0.9783    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8091   -1.9403   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0298    1.3838   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 39  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-794531
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-29
-23
-32
-17
-20
-18
-25
-31
-33
-5
-16
-14
-28
-30
-24
-26
-35
-27
-34
-12
-8
-21
-11
-7
-10
-19
-13
-15
-6
-2
-4
-9
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.18
-11 0.4
-12 -0.15
-13 -0.15
-14 0.18
-15 0.18
-16 -0.14
-17 0.09
-18 -0.15
-19 -0.15
-2 0.05
-20 -0.15
-21 0.54
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.25
-26 0.37
-29 0.15
-3 -0.49
-30 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.27
-45 0.15
-5 -0.57
-6 -0.71
-7 -0.15
-9 -0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 4 donor
-3 5 6 26 cation
-5 2 7 8 9 10 rings
-5 4 5 6 25 26 rings
-6 16 19 20 22 23 24 rings
-6 7 8 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-000C1FA300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.1654
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.798
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10066227 112 18333733546273286836
-100830 39 18407760339359939789
-10165383 225 18412548683362704113
-105312 117 18335422348735494679
-10577160 183 18262500530037194010
-10670039 82 18261386716179086253
-10835480 77 18271241733720367528
-12166972 35 12319732579692256170
-12236239 1 18260553359727094994
-12788726 201 17987515918672225288
-12838862 33 18342444938703892482
-13257819 101 17676758765755182215
-13540713 4 17914040156418567641
-14251752 14 18333167263345570176
-14856354 85 15357707396065503843
-15021287 119 17603873342118962004
-15183329 4 18335980891910090624
-15276724 80 17313382314853904436
-15338160 23 13118547516640636551
-15439362 3 18122063101129155277
-15849732 13 18041000648055800732
-167882 2 18267303119270137611
-17093844 174 18335419106003342784
-17780758 139 8070025589080559341
-17899979 129 17832130634055695485
-19377110 9 10663821918415575602
-19611394 137 17678191571609502713
-19958102 18 18340212882200629148
-20511986 3 18339920519993467208
-21279426 13 18341902861753882014
-21344244 246 17989205898104042207
-21859007 373 18337092506940979224
-2215653 11 17989491814535072958
-23198884 109 18407757036693710469
-23559900 14 18059289980570864240
-23569943 247 12893144318002158484
-23576562 1 18189335834605031556
-266924 87 18056764226014930601
-2838139 119 18187081746001109965
-3004659 81 18408326593103021618
-335352 9 18342462564168253580
-4015057 19 16916783045511646528
-4017518 198 17846502517956429294
-4058900 60 18040720216677470130
-484989 97 18269269239945727771
-5085150 59 18130216091371324502
-559249 180 18411420635476516498
-59755656 215 18340771447182449070
-59755656 520 18334006194907380159
-6327066 14 18187921721703793533
-6328613 192 18113904883596705164
-633830 44 17313663888313960856
-7226269 152 18202006512235391680
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-504.29
-16.67
-2.94
-1.07
-23.73
-1.89
--0.02
--7.41
-6.13
--3.02
-0.64
--1.16
--0.18
-1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1118.107
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979773.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979773.sdf
deleted file mode 100644
index 2d37998376314e4807b862aa544e430edb987cf1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979773.sdf
+++ /dev/null
@@ -1,523 +0,0 @@
-49830654
-  -OEChem-10052115183D
-
- 68 71  0     0  0  0  0  0  0999 V2000
-   -0.0046   -3.2310   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0672    4.7914   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0183   -0.1723    0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2947   -0.4725   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7525   -1.1097    0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7934    3.9609    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4925   -1.6058    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2846    4.9055   -2.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4389   -2.4372   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2174   -1.7338   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7767   -1.6149   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7025   -3.7228   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3569   -2.8969   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9019   -2.2349   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1445   -1.1941    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7048    1.0949    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8186    1.9161    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2770    1.5395    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5044    3.1820    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2206   -2.1018    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9626    2.8052    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0766    3.6265    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5810    4.0392   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7286   -2.2623    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7840    4.7782   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9291   -1.5656    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1488   -2.2828    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3066    4.0703   -1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3211    3.0603    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7305   -3.6461    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9460   -0.1731   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1319   -3.6754    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9298   -4.3512    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3492   -1.5862   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1480    0.5028   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3474   -0.2024   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6382   -2.2046   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7243   -0.7147   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9672   -1.2955    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6118   -4.2428   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8140   -3.4657    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8689   -4.4297   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2156   -2.0350   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5122   -3.5772   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2677   -3.4206   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5624   -3.2171   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4277   -0.2267    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3750    1.5820   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9663    0.9110    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4070    3.1509    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8385    4.6107    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5167   -0.6030    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5937    5.0239    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3045    5.7208   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4812    3.8470   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7705    3.1145   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1742    2.5167    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5980    2.3302    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6621    3.6642    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8271   -4.2098    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0436    0.4288   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0576   -4.2468    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9324   -5.4273    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2986   -2.1170   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1469    1.5797   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2827    0.3243   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6613    4.3985   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0733    5.0890   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 67  1  0  0  0  0
-  8 68  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 46  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 48  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 28  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830654
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-207
-199
-153
-99
-174
-173
-75
-130
-180
-181
-145
-45
-109
-176
-54
-122
-204
-203
-86
-195
-107
-119
-114
-165
-164
-167
-35
-168
-103
-93
-161
-193
-205
-66
-197
-152
-127
-81
-125
-166
-20
-146
-208
-79
-118
-185
-187
-201
-144
-183
-56
-158
-108
-40
-128
-29
-73
-87
-68
-111
-132
-42
-198
-59
-148
-143
-210
-149
-105
-170
-206
-55
-190
-157
-156
-21
-78
-26
-72
-151
-67
-191
-140
-18
-214
-52
-115
-211
-139
-85
-129
-90
-117
-124
-182
-177
-202
-131
-71
-69
-49
-159
-188
-17
-28
-100
-41
-98
-104
-178
-25
-43
-154
-53
-209
-8
-82
-91
-155
-212
-80
-19
-126
-74
-22
-11
-65
-110
-134
-84
-76
-48
-138
-147
-27
-36
-92
-196
-112
-57
-15
-142
-62
-163
-150
-16
-70
-3
-137
-6
-136
-83
-2
-121
-123
-213
-133
-38
-97
-200
-63
-12
-37
-94
-189
-24
-77
-64
-184
-47
-96
-58
-10
-192
-95
-175
-106
-160
-13
-162
-101
-46
-23
-88
-171
-141
-32
-135
-14
-31
-179
-102
-33
-61
-5
-169
-4
-51
-34
-172
-60
-186
-7
-120
-50
-30
-113
-194
-89
-116
-39
-9
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 0.69
-21 -0.15
-22 -0.15
-23 0.54
-24 0.12
-25 0.3
-28 0.27
-29 0.3
-3 0.59
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.71
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-52 0.37
-6 -0.66
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.36
-68 0.36
-7 -0.55
-8 -0.99
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 7 donor
-1 8 cation
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 17 18 19 21 22 rings
-6 24 26 27 30 32 33 rings
-6 26 27 31 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AFE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-124.7274
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.972
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17257946887990083849
-10864689 126 18264195917138116093
-11093857 5 18194950860221204872
-11093857 51 17328865907736177413
-11513181 2 17986112026954330111
-12645989 146 18343582936727266455
-12788726 201 18189903002760013562
-12925494 130 18411697712970562667
-12978246 48 17689712387172723937
-1361 87 18338506444391870277
-14114211 80 16174567896581272265
-150020 26 17981884460822666857
-15320467 1 17761493999523583553
-15400415 2 17114384200940712057
-16067689 391 17053298121617549694
-16988056 13 18340488988436856660
-16993438 75 17974018245210306545
-21049683 271 18198074758308844758
-21133410 127 17683234030329296221
-23559900 14 18341611555349448803
-25223398 141 18043816385533893269
-3103668 31 18263648355472189789
-4144715 1 18265338489707530155
-42626532 9 18042982049582641291
-437795 96 18264187249851966573
-9961470 85 18342734135863711457
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-699.24
-14.39
-8.44
-1.57
-2.42
-8.2
-0.23
--17.18
-2.87
-1.72
-1.9
--1.32
-1.79
-5.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1508.041
-
-> <PUBCHEM_SHAPE_VOLUME>
-384.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979855.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979855.sdf
deleted file mode 100644
index 5d06764d8cff974f9ea7de20500ac7d0aecea0da..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979855.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-49830663
-  -OEChem-10052115183D
-
- 61 64  0     0  0  0  0  0  0999 V2000
-   -0.1193    3.1251   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7566   -5.3644   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9795    0.1327    0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2496    0.4742    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6895    1.0094    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5699    1.4392    0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3025   -3.4940   -1.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4586   -4.6677   -0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3476    2.4908   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1425    1.7454   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5749    3.7581    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2604    2.9900   -2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7053    1.7001   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8145    2.2121   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0811    1.1382    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6952   -1.1575    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8392   -1.9796    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2677   -1.6251    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3085    1.9793    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5556   -3.2691    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8233    2.0623    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9845   -2.9148    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0016    1.3392    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1283   -3.7368    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2402    2.0233    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8654    3.4404    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6628   -4.1268   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9780   -0.0481   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2638    3.4105    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0834    4.1131    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4186    1.3000   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1586   -0.7508   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3765   -0.0780   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2753   -4.2073   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4915   -4.4631   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6885    3.4743    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4720    4.3097   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7240    4.4458    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1590    3.5449   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3995    3.6532   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1436    2.1438   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5531    2.3204   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6784    0.8167   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8995    1.3567    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4515    3.1931   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3852    0.1072    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4390   -1.6100   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9337   -0.9965    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4289   -3.2781    3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5681    0.4324    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9167   -4.7365    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9803    4.0228    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0605   -0.6288   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2047    3.9566    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1173    5.1843    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3819    1.8052   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1272   -1.8231   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2950   -0.6255   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3974   -2.4842   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4956   -3.5876   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8362   -5.1473   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8 35  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 45  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 47  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 48  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 28  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 31  2  0  0  0  0
- 26 30  1  0  0  0  0
- 26 52  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830663
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-94
-39
-66
-72
-78
-21
-138
-87
-55
-80
-139
-96
-124
-150
-48
-60
-119
-117
-116
-77
-102
-123
-98
-35
-7
-118
-133
-156
-33
-143
-101
-108
-134
-92
-20
-74
-142
-63
-141
-86
-41
-99
-23
-100
-95
-37
-71
-132
-97
-28
-131
-130
-145
-59
-19
-105
-151
-11
-157
-34
-17
-83
-127
-29
-30
-109
-122
-43
-106
-57
-76
-15
-121
-146
-22
-64
-114
-113
-4
-153
-58
-61
-84
-144
-65
-111
-6
-54
-128
-103
-47
-67
-56
-82
-5
-70
-91
-24
-158
-155
-53
-136
-89
-149
-81
-36
-46
-93
-32
-159
-129
-104
-147
-135
-90
-73
-62
-69
-126
-125
-26
-154
-52
-152
-115
-148
-18
-112
-140
-110
-49
-79
-8
-40
-88
-14
-44
-42
-85
-38
-13
-68
-45
-120
-31
-10
-137
-12
-25
-107
-16
-27
-50
-9
-2
-51
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.69
-2 -0.57
-20 0.09
-21 0.12
-22 -0.15
-24 -0.15
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 0.59
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.5
-35 0.36
-4 -0.71
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.37
-6 -0.55
-7 -0.73
-8 -0.56
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-1 8 acceptor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 17 18 20 22 24 rings
-6 21 23 25 26 29 30 rings
-6 23 25 28 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.4369
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.974
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18121212340979863380
-10595046 47 18336265661296198073
-11135926 11 18335698317416990765
-11136131 41 18261948562199260370
-11204353 107 18266738172388922049
-11513181 2 18130504128979053447
-12107183 9 17617096906753476065
-12788726 201 17975970187961664018
-13165053 182 16307127148551275076
-13590594 115 17690565607758378794
-1361 2 18333736827369980808
-13692114 37 18270674377166689356
-14790565 3 18410858780528739508
-15001296 14 18409165493782512583
-15250474 111 18339633444005213521
-15264996 163 17832136496248249663
-15320467 1 18340484586396305511
-15400415 2 18412264995913924377
-15781502 409 18341626900960967414
-16993438 75 18044666523034234475
-18365409 1 18120945159317061100
-18681886 176 18267862797006339570
-19311894 1 17836929275612144758
-1979834 28 17767671772533072107
-20580484 21 17115231365907556849
-21133410 62 18043793489870769239
-23559900 14 17910391693433223937
-23929065 36 17838041960690503944
-4073 2 18114472210079687681
-6036956 94 18410004417750621189
-6176135 31 18053377709353869515
-6608658 132 17985531498133114623
-9658208 31 18268715077553793360
-9980921 221 17975149935292012988
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-678.66
-14.78
-8.16
-1.42
-5.37
-9.02
-0.08
--16.17
--2.02
-0.01
--1.35
--1.68
-1.15
--4.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1473.731
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979883.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979883.sdf
deleted file mode 100644
index bcd687b8c452d2675c7aa6ae8133fcfbe9551c25..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979883.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-18451176
-  -OEChem-10062121523D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -4.2234    1.2466    1.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4109    0.8089   -0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6491   -2.7087   -1.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6888   -0.2114    0.9966 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3194   -2.4933   -0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9493   -0.0660    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2882    1.5210   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9143    0.1925    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8399   -0.7391    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4782    0.0882    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1555   -0.2809    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5305    1.3039    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6218   -1.9755   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2309   -1.0276   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1144   -0.5215    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3181    0.5983   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2997   -0.1107    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5033   -0.6210    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7070    0.4989   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9018   -2.2304   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5749   -0.5719   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6624    0.2383    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1917    0.2098   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6051    0.1031   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3808   -0.1702    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0929    0.2808    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2270    0.8628   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7087   -0.1862   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6406    0.7562   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4514    1.1360   -1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8769   -0.3012    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7017    1.7055   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7960    2.6647    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0755    2.1544    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4921   -0.9253    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1293    1.0752   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9517   -1.0992    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2526    0.9172   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6709   -2.8778   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0463   -0.6689    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2173   -3.3883   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4953   -2.0192   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0055   -0.5437    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3546   -0.6774    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7269   -0.5115   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3861    0.3797    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3529    1.1889   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5881    0.9768   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4803    1.6452   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6646   -0.4974   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7433   -1.2214    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2167    0.4918    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0591    0.8867   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8442    2.6281   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3346    1.7534   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7259    2.5695    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3289    2.7861    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9123    3.5899   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 41  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 28  3  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 29  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 47  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451176
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-7
-11
-15
-4
-27
-8
-24
-31
-10
-2
-29
-13
-9
-18
-12
-22
-3
-30
-20
-25
-5
-17
-32
-6
-14
-19
-28
-16
-23
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 0.07
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 -0.07
-22 0.69
-23 0.12
-24 -0.14
-25 -0.15
-26 0.47
-27 -0.15
-28 -0.2
-29 -0.15
-3 -0.62
-30 -0.15
-31 0.14
-32 0.27
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.37
-41 0.4
-42 0.4
-43 0.37
-44 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-6 -0.55
-7 -0.81
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 cation
-3 3 5 13 cation
-5 1 8 9 11 12 rings
-6 10 15 16 17 18 19 rings
-6 23 24 25 27 29 30 rings
-6 3 9 11 13 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198AE800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.9357
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 12967127220717473832
-10190206 1 17846503578939535777
-10299344 5 18408886257306526982
-106641 1 9367347037440806962
-10674148 151 18341890818116685202
-11410812 94 13182750209122638491
-11828042 53 17913774920883359529
-12089408 11 18186518825853665194
-12144603 126 18186518795651536307
-12522641 33 18334016073543534274
-12643181 29 17632577192594885719
-12664476 115 14779265328151125284
-12758862 11 17632291315265816395
-12838862 33 16917064460812722598
-13947947 74 17846781802145779563
-14040221 8 18130795550925999832
-14117953 113 18131912667819432973
-14251764 46 18410575088958046218
-14294032 229 18339360739663659489
-14428016 248 17675927594846491133
-15065858 18 17203608203375619718
-15183329 4 17894628189306404034
-15198563 99 17489597718468712969
-15247644 1 13901907816922779988
-15419008 91 17418081110917999416
-15510794 2 16702028565685505606
-16087824 20 18411980222982475217
-20501277 279 14345792739210192573
-20609170 92 18201160932739597029
-20721686 146 17969493816104595149
-21360443 120 18408323272260878555
-21360443 89 7781504912100792097
-21781055 127 18260542295511565880
-21792961 116 16630250233608543585
-23559900 14 17702373138885808785
-249057 3 18273216430279687048
-3092352 35 17894348900135991267
-335352 9 18201432585268337615
-4017518 198 17203326720020361887
-4625314 4 17845931939370345352
-4760202 170 18342454902575430128
-4874694 18 17775567529363465598
-57828716 8 12175617365936455629
-58083652 198 15626223567760944778
-58902169 19 18187929547360664134
-59521270 166 18411979135843449077
-6691757 9 17989216949761340947
-6698420 124 17385729139809137920
-9663363 56 16630522939179855570
-9962374 69 12895063016593041320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.2
-38.52
-1.9
-1.39
-30.47
-0.49
--0.12
--17.11
-12.4
--5.11
-0.65
-1.36
--0.06
--1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1404.977
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979933.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979933.sdf
deleted file mode 100644
index 8617bd5376ac713266bb2a2434d8e32567920f22..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979933.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830522
-  -OEChem-10062121523D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    2.0539    3.0236   -1.0878 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4882    0.6975   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1611   -0.9587   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8612   -1.1273    0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7692   -1.6196   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4554   -1.3409    0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9563   -3.2794    0.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4152   -3.5329   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0147    0.2757    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1803    0.8904   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9807    1.0477    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2214   -0.2868   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3122    2.2770    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7338   -1.9553    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1125    2.4345    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4842   -2.1924   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2783    3.0491    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3971    0.7280   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4938    0.0193    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2791    0.1119   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8451    2.0488   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9418    1.3402    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1175    2.3551   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1639   -4.0055    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7307   -1.6497    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0792    0.6120    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2018    2.7879   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5088   -2.3147   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3119    3.0350    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3803    4.1289    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4203    0.5304   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1456   -0.7622    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9323    1.5788    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4659    3.3836   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0462   -5.0817    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2221    0.1678   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 27  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830522
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-49
-75
-76
-54
-43
-61
-63
-99
-80
-51
-23
-41
-72
-67
-17
-37
-65
-78
-34
-77
-11
-74
-20
-96
-56
-64
-98
-89
-15
-83
-68
-13
-95
-70
-33
-8
-46
-35
-93
-101
-18
-82
-57
-38
-91
-12
-59
-47
-9
-28
-60
-44
-27
-88
-97
-19
-84
-21
-22
-69
-32
-62
-94
-81
-86
-40
-14
-79
-73
-92
-42
-87
-53
-48
-31
-26
-55
-29
-16
-45
-24
-58
-36
-66
-39
-71
-52
-50
-4
-85
-90
-6
-100
-5
-30
-25
-7
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 0.09
-11 -0.15
-12 0.1
-13 -0.15
-14 0.72
-15 -0.15
-16 0.72
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.63
-21 0.19
-22 -0.15
-23 -0.15
-24 0.47
-25 0.4
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.5
-4 -0.6
-5 -0.6
-6 -0.62
-7 -0.62
-8 -0.62
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 20 anion
-4 4 6 7 14 cation
-4 5 6 8 16 cation
-6 12 18 19 21 22 23 rings
-6 6 7 8 14 16 24 rings
-6 9 10 11 13 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.0447
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.846
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18409441479949073047
-10498660 4 18340211911464225248
-108634 29 18271816777995076692
-11135609 187 18410853304793915249
-11370993 70 18410009940287623288
-12403260 363 18339071593241744602
-12788726 201 17756987075565471130
-12978246 48 18335989765249448152
-13617811 41 18339626911666541457
-138480 1 17689720757737046266
-14767858 380 18269822259723621983
-14787075 74 18201714093761060181
-14790565 3 18341621412747493785
-15403338 16 16951666018365271450
-15840311 113 18122355571740108577
-17492 89 18124877855144587815
-192875 21 18409446994613565892
-19319366 153 18339910559696133831
-19591789 44 18050572034689414635
-19930381 70 18264770965318175049
-20642791 105 18120083142200923114
-20715895 44 18334849498777175149
-22113638 7 18263644137661675028
-22393880 68 18126290748723038988
-22749437 52 18410017628316084400
-23227448 37 18338236084415708463
-23559900 14 18052249592722019635
-25265897 201 17268929978459486733
-352729 6 18338248174917445026
-463206 1 18271521013409230789
-474 4 18408886200543530819
-484989 97 18048032162681994119
-6328613 192 18261682571338943004
-6371009 1 18338784659540890344
-67856867 119 18194391204412305587
-9709674 26 18341622490214033350
-9981440 41 18408884035869711770
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.99
-9.13
-4.61
-0.86
-0.41
-3.08
--0.02
--5.45
--1.39
--0.84
-0.2
-0.2
--0.32
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-984.129
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1979970.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1979970.sdf
deleted file mode 100644
index ab2dfa7306393521b023d96d129ebffe5dca5333..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1979970.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-49830930
-  -OEChem-10062121523D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    3.6356   -0.5945   -1.6432 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8089    1.0369   -1.5156 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0871   -0.6917   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9246    0.2144   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4965   -2.9513    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5950   -2.1778    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9121   -2.7248    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8875   -1.8290    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6953   -0.9068    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1011   -0.9345    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3366   -2.2405    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7981    1.7015   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3264    0.0374    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6026   -0.5007    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3159    1.8397   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3132    0.2592   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7594    0.3614    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7658    3.2919   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7458    0.2801   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8896    1.2765    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8623    1.1137   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0062    2.1101    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9927    2.0287    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3291    2.1670   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4388    2.2306    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1325    1.1029    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7869    1.3651    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6784    1.3028   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4161    1.0955    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6146   -3.9568    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4518    3.8475    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8566    3.3480   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3421    3.7843   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1355    1.3523    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1086    2.8217    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8621    2.6776    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830930
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-32
-49
-10
-36
-20
-26
-40
-37
-11
-45
-9
-33
-48
-38
-18
-13
-39
-31
-17
-21
-46
-27
-47
-24
-29
-35
-12
-41
-22
-42
-15
-44
-16
-2
-14
-8
-25
-28
-3
-43
-30
-6
-19
-5
-23
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-10 0.35
-11 0.11
-12 0.06
-13 -0.15
-14 0.31
-16 0.57
-19 0.19
-2 -0.19
-20 -0.15
-21 0.19
-22 -0.15
-23 -0.15
-26 0.15
-29 0.37
-3 -0.57
-30 0.27
-34 0.15
-35 0.15
-36 0.15
-4 -0.49
-5 0.3
-6 -0.71
-7 -0.26
-8 -0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 18 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 8 acceptor
-3 5 7 11 cation
-5 5 6 9 10 11 rings
-6 17 19 20 21 22 23 rings
-6 7 8 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.5031
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.782
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10378564 45 18131073693165551684
-10411042 1 17330269473058111475
-10498660 4 18341895216131541168
-11796584 16 10447660062856880791
-12293681 160 18060420188440323913
-12390115 104 18413116065379152147
-12403259 118 17822579412219052121
-12403259 415 18342461490516009689
-12596602 18 16298384690737403233
-12633257 1 16081093692702997045
-12730499 353 18341902887233580699
-12892183 10 13840251577023429310
-13540713 5 18265029428092826683
-13878862 14 17973139774411893029
-13944108 23 17981047405877676585
-14251740 57 8069737524927891993
-14251764 75 18199190582238865761
-14341114 328 16660361514865625953
-14528608 73 18343294847895850301
-14790565 3 18335424624841918621
-14848178 96 18342174453667829873
-14931854 50 18059583446890737640
-15238133 3 18339067238287149888
-15475509 35 15793417324145680691
-1601671 61 18114181942940606708
-18186145 218 17987246697516778130
-200 152 15769233742402987594
-20645477 56 18340773753057920267
-20645477 70 16916802820089501614
-20715895 44 18412257337691590056
-21033648 29 18340481261543005737
-21279426 13 18272658939261093992
-221357 26 17632580443779516873
-22289505 5 18060421322333151984
-23559900 14 18201444731346212384
-270888 7 18409163299328608797
-2748736 6 18335126558870780245
-2838139 119 18342448274875330829
-293599 30 18409731759613917805
-312425 54 11891601396136196493
-335352 9 18339078194970527406
-350125 39 18262513672578590610
-495365 180 17346031281827046186
-5104073 3 18186799137506201635
-56616090 163 18411704291747759859
-59682541 35 18260842484605407209
-59682541 52 16988564558888419269
-636775 72 18123183774051490128
-76465 3 10231752293052217791
-77188 2 17256240446186992203
-7808743 9 18334573593998396936
-8863177 126 11958577150815980525
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-428.01
-14.78
-3.24
-1.01
-14.52
-0.48
--0.09
--16.29
--3.07
-2.72
-0.37
--1.62
--0.37
-1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-935.008
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980142.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980142.sdf
deleted file mode 100644
index c2eef53aa9b5b4c6c7fac46827a62f403d0041fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980142.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830703
-  -OEChem-10062121523D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -7.3938    0.2668   -0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3753   -1.3198   -1.0866 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3780   -1.3199    1.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4673   -1.2052   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7998   -2.0834    1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8004   -2.0842   -1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4738   -1.0184    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1755    0.6443    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6797   -1.6379    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0494    1.2483    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0752    0.0032   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6223    0.5277    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7687   -0.2943    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3657   -0.0927    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0168    0.3225   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7524    1.9269    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1464    1.7135   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2707   -1.4768    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0130    2.5170    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2678   -0.5006   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4480   -2.1972    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1546    0.1662    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4637    1.2088   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4271    0.0155   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1368    2.4199   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1920    1.1708   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5269    2.3919   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1071   -1.3128   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9031    2.6020    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1223    2.1910   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3648   -2.0594    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1102    3.5985    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2558    1.6539    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4376   -3.2824    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6381    2.1783    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6128    3.3702   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2762    1.1481   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0908    3.3198   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 36  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830703
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-7
-9
-8
-14
-10
-17
-16
-6
-11
-4
-23
-5
-15
-18
-12
-13
-19
-3
-21
-2
-20
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.34
-10 -0.55
-11 -0.62
-13 0.31
-14 0.12
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 1.16
-21 0.16
-22 0.69
-23 0.43
-24 0.17
-25 -0.15
-26 -0.15
-27 -0.15
-28 1.16
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-4 -0.34
-5 -0.34
-6 -0.34
-7 -0.57
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 donor
-1 11 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 11 23 24 25 26 27 rings
-6 12 13 15 16 17 19 rings
-6 9 12 13 14 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.4004
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17906172112284762491
-10595046 47 18338234993958277700
-11315181 36 18040720285918873773
-11524674 6 16630526258699186471
-11719270 70 17846499214614465950
-12107183 9 18121215373274591392
-12166972 35 18408888451154555228
-12236239 1 18187082858096724985
-13073987 5 18411699885581111552
-13533116 47 18342738533619409088
-13782708 43 17988922318698331151
-14251764 18 18410011044500224900
-14341114 176 18408325514111896404
-14933364 13 18409731772456907500
-15183329 4 18411703179746661298
-15419008 42 17841993282698469852
-1577012 14 18342462529830296408
-17844677 252 18410580578475311960
-19611394 137 17970080022814930483
-19958102 18 18261386750068819719
-20281389 69 18408322193938691737
-21130935 74 18273216412762493651
-21236236 1 18412826885236809201
-21267235 1 18408890632902112673
-21279426 13 18339360764926443828
-21315763 129 18412545379715338196
-21315763 28 18411135831451433570
-21315764 268 18409443713216659332
-23522609 53 17986138368211121009
-23559900 14 18268704081967757441
-23569943 247 17387402438088715530
-3004659 81 18408887322431821792
-335352 9 18410575088984433388
-34797466 226 17846789541592665348
-350125 39 18411136944043096673
-3545911 37 18410575106259553029
-4073 2 18042127721063585186
-4197921 191 18335706061290484964
-4214541 1 18410573985536910784
-5104073 3 18411981364857766048
-559249 180 18411134697458618242
-59755656 215 18261111850697815594
-59755656 520 17458622346084808531
-9965369 4 18410291384977913049
-9996256 80 18412824689959511509
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-506.79
-21.14
-2.59
-0.7
-8.25
-0.36
-0
--2.9
--0.02
-1.37
-0
--0.04
--0.19
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1118.772
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980144.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980144.sdf
deleted file mode 100644
index 88ef32352317af6ccfc27ee5f2893a4fad53a267..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980144.sdf
+++ /dev/null
@@ -1,351 +0,0 @@
-49830566
-  -OEChem-10062121523D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -6.9765   -1.6877    1.0327 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9392    0.8775    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6885    0.9295    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5004   -1.1372    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0774   -1.0884   -0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3058   -0.4897   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1799    0.2858   -0.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8475    2.1142   -1.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4933    2.2331   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7576   -0.4563    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7624    0.3531    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0898   -1.1247   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0192   -0.2185    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3437   -0.1791    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6881   -1.1001   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2792   -1.5900    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7141    1.5639   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5104    0.2066   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3527   -0.0526    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4379   -2.1845   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7393   -0.3181   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0362   -0.0402    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9511   -2.1721   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9972   -0.1047    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4581    1.4330    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9159    0.3835   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8255   -1.6295   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6347    2.1347    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8636    1.6099    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9980    1.4485   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9534   -1.9547   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7514   -2.3692    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7868    0.8021    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0002   -3.0260   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5356    0.8240    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4460   -3.0046   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4790   -1.8954   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3961   -1.3776   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5532    1.9113    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8820   -0.0104   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8612   -1.8931   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2737   -1.5920   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4258   -2.4341   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5957    3.0898    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7797    2.1563    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8937    1.9111   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5065    3.1058   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6149    1.8648   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 30  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 30  2  0  0  0  0
-  9 17  1  0  0  0  0
-  9 47  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830566
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-25
-26
-47
-46
-45
-19
-33
-15
-28
-36
-62
-55
-6
-66
-39
-40
-50
-56
-35
-29
-51
-49
-7
-38
-54
-2
-43
-31
-21
-16
-37
-22
-13
-65
-32
-53
-48
-61
-63
-58
-27
-41
-4
-67
-18
-57
-5
-59
-3
-23
-44
-8
-24
-17
-52
-9
-34
-64
-12
-60
-11
-14
-20
-10
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.09
-12 0.12
-13 0.3
-14 0.72
-15 0.12
-16 -0.11
-17 0.41
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.69
-25 -0.15
-26 -0.15
-27 0.14
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.47
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-5 -0.55
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 9 cation
-1 9 donor
-3 7 8 30 cation
-5 1 10 11 13 16 rings
-6 12 15 19 20 22 23 rings
-6 18 21 25 26 28 29 rings
-6 7 8 11 13 17 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.4776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18408039623761021666
-10299344 5 13686299071314574677
-10666366 153 18411427181417944414
-10669705 176 18413392016463768438
-10835480 77 18337390449122157957
-11135926 11 17561090189768843119
-11315181 36 18273498971077960131
-125118 31 18187086178723831476
-12643181 29 10015864276150380073
-12838862 33 18059563703479329672
-13811026 1 18408887342930803108
-13911987 19 17775280535580378999
-14251764 18 16153426155746587762
-150020 25 18411417293522442228
-15131766 46 17463143679932994084
-15183329 4 16200431368834806910
-15289351 153 18271806775332885370
-15301273 46 18260267443453649838
-15328684 2 16588568826143328080
-15419008 47 18411695487028718113
-15461852 350 18187652427038017007
-15840311 113 18334861654336443924
-15849732 13 18410294731121245284
-1754911 235 17989204841230337212
-1818759 1 7853577933207164048
-18335252 114 17917709107015395648
-19611394 137 18117290344296406347
-20281389 69 18411702097752447858
-21150785 3 15698000734313490260
-21792934 111 18272925013429268904
-21792961 116 18201441337768394682
-22224240 67 16515684472686194218
-23576562 1 18057874926185558589
-246663 6 10087641507006435012
-249057 3 14836118883963746466
-335352 9 18060706104887828564
-395649 100 18338510959020105327
-437795 83 17988644043752506817
-44280117 145 18342175631380444951
-5219985 9 14851603302086669478
-5758199 1 16805040718173348026
-636775 72 18335419016332288717
-9689198 14 18335420179808710402
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.61
-32.31
-2.2
-1.05
-26.1
-0.21
-0.02
-12.69
--1.4
--0.68
--0.38
--0.73
-0.03
-3.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.853
-
-> <PUBCHEM_SHAPE_VOLUME>
-315
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980161.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980161.sdf
deleted file mode 100644
index c5e409e2fbdde1321513cf26257caa45fb044f20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980161.sdf
+++ /dev/null
@@ -1,162 +0,0 @@
-20135774
-  -OEChem-10062121523D
-
- 17 18  0     0  0  0  0  0  0999 V2000
-   -2.7092   -1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5366   -1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8539   -1.4110    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0342    0.6719    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6189    0.5157   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2595   -0.5622   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8999   -0.0769   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1042    1.8228   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6481   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2857    1.9946    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1452    0.8943    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7589    2.6890   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2439   -2.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7000    2.9995    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2190    1.0703    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0281    1.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9559    0.2464    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20135774
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.15
-13 0.27
-14 0.15
-15 0.15
-16 0.4
-17 0.4
-2 0.3
-3 -0.71
-4 -0.88
-6 -0.15
-7 0.37
-8 -0.15
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 donor
-1 4 donor
-3 3 4 7 cation
-5 2 3 5 6 7 rings
-6 5 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-01333F5E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-17.7498
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.463
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10857977 72 18339913921942622849
-11206711 2 18336827588672090277
-12423570 1 11684817240210355184
-12524768 44 18196376918222154847
-12897270 3 18411418388691181796
-13380535 21 18269851821292208788
-16945 1 18050285873280651206
-18185500 45 18410293605602410583
-193761 8 18266459793545217031
-19973954 147 18339081467286798100
-20871998 184 18201720652212999263
-21040471 1 18050285864648674496
-21501502 16 18338796706596899978
-23552423 10 18261116214426481086
-23559900 14 17983582893420229878
-241688 4 18410291458213916313
-2748010 2 18411982433782246278
-369184 2 16370728097505207288
-5084963 1 18058172893498627280
-528886 8 18411414012172313161
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-213.3
-3.56
-2.16
-0.6
-0.54
-0.3
-0
--0.92
-0
--0.76
-0
--0.05
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-461.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-118.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980163.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980163.sdf
deleted file mode 100644
index 062d04017ebc96c8574d7f7f782701c56bb38b0b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980163.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-5209964
-  -OEChem-10062121523D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -3.3450   -0.4691   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2065   -0.6876   -0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8955    1.5594   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1187    2.1277    0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4560   -0.1747    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2145    0.2640   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8052   -0.6330   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4042    0.8248    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9863   -0.5222   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0314   -1.3978   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1733    0.1875    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9187    0.3904    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7656   -1.5339    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4140    0.2869    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3611   -1.3425   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2191    0.2427    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6584    0.4243    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0267   -1.9058    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9740   -0.9253    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1244    1.1421   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0758   -0.6632    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8800    2.4242   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5145    1.0459   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4658   -0.7595    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1851    0.0951    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5535   -1.4750   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5048   -2.0410   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7489    0.7832    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6295    1.4345    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6014    0.0968    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0460   -2.3238    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9536   -1.9407   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6352    0.9011    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4178    1.1722    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2693   -2.9544    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9608   -1.2069    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6125    1.8847   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5257   -1.3357    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6562    3.4755   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0747    1.7107   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9880   -1.5002    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2674    0.0200    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3 22  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5209964
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-64
-50
-67
-37
-62
-79
-73
-81
-51
-21
-76
-72
-32
-8
-31
-10
-68
-60
-3
-74
-36
-19
-58
-47
-22
-75
-29
-42
-26
-45
-18
-70
-65
-16
-12
-20
-40
-49
-28
-38
-61
-55
-80
-85
-9
-59
-39
-53
-5
-63
-52
-83
-6
-54
-44
-15
-84
-69
-77
-17
-41
-27
-33
-82
-25
-13
-14
-56
-57
-30
-24
-66
-78
-7
-43
-4
-23
-34
-48
-46
-2
-71
-11
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 -0.15
-11 -0.15
-12 0.42
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 -0.15
-22 0.47
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.4
-27 0.15
-28 0.15
-3 -0.62
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-6 0.41
-7 0.1
-8 0.31
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-3 2 3 6 cation
-3 3 4 22 cation
-6 14 20 21 23 24 25 rings
-6 3 4 5 6 8 22 rings
-6 5 8 13 17 18 19 rings
-6 7 9 10 11 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-004F7F6C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.2332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.769
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18411421726265918535
-10162869 55 18201427104420745439
-10693767 8 7852759931539063880
-11315181 36 10664101156743051059
-11524674 6 16443349784622522571
-11638347 137 17968099716273694355
-11719270 70 18201721734392153743
-11963148 33 13334736864095368704
-12166972 35 16008754610465918917
-12236239 1 18201714085677514886
-125118 31 18409452462333949525
-12616971 3 18342451564841385606
-13167372 99 18342459209815022465
-13533116 47 18113899325798052994
-13673619 4 14562528483323803183
-13835254 42 15984275015192815032
-13885169 127 17676486112773159189
-14251764 18 18201717375242616519
-14294032 229 16988562364492608929
-14347424 109 18333447656112211912
-14933364 13 18187083957908981121
-15131766 46 17900548079458090572
-15142383 8 18410007728600862552
-15183329 4 16630528444800486289
-15301273 46 16732698346487113863
-15348495 7 18041284373642697705
-15352257 5 16226045574282757691
-15419008 145 18264200327616335720
-15419008 47 17458619008673810381
-15475509 35 16733530651668188920
-15537594 2 12035450566458707849
-1577012 14 18200871880881341996
-18006028 8 13839985517085426751
-18222031 100 14273456998062005151
-19301679 30 18120085088681250330
-20157964 124 18273217482515065142
-20281389 69 18344144795663528873
-20554085 129 15985097496950765486
-21150785 3 12103844562177903459
-21267235 1 18409450246694735974
-21315763 28 18334857221460435761
-21424621 283 15051465890143824147
-21792934 111 18341040848431630025
-22149856 69 17059518274234813355
-22224240 67 17775282759909390087
-23016692 55 13623532359305937254
-23035841 295 14129061413462772683
-23559900 14 9078819767664895207
-2767999 5 17489587861728776561
-2838139 119 18059849576286695541
-312425 54 17603866732174836627
-3178227 256 18060145357872939323
-34797466 226 12319734773686950723
-397830 11 17823427161379934193
-4073 2 17822579429014034002
-4340502 62 18187086148131662939
-5104073 3 18269545208515844058
-5219985 9 13479133493120187175
-5758199 1 16271931498109917735
-59755656 215 16081367431926591755
-68570916 9 18190184666772696455
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.68
-24.39
-1.75
-1.11
-23.6
-0.53
-0.11
-1.46
--8.44
--2.7
-0.19
-0.48
--0.37
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1092.588
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980167.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980167.sdf
deleted file mode 100644
index a5a842b2c04506a0786e31525279f2cdac1032c6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980167.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-49830678
-  -OEChem-10062121523D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-   -0.3538    3.7492    1.5434 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1578    4.8592    2.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7369    3.7527    1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7482   -4.8054    0.1556 O   0  5  0  0  0  0  0  0  0  0  0  0
-    6.5310   -3.0895   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0037    2.2745    2.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6826   -1.9901   -0.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3729    0.6877    1.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0123    0.3665    1.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0892    3.3230   -3.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6261   -3.6406   -0.2953 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -2.7965   -0.8664    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4579   -0.4787    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8541   -0.7899    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3682   -1.2673    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3778   -1.6130   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1261    1.0449    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0728   -1.5179    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6664    3.6229    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3372   -2.0666    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5468   -0.0394   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6277   -2.4400    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8374   -0.4127   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1671    3.0275   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9700    4.1186    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2307   -2.8137    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0924   -0.9256   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4728   -1.1339   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2537   -3.2354   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9714    2.9278   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7743    4.0188   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2750    3.4237   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4082   -3.5171    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2699   -1.6289   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4278   -2.9247   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4651   -2.1962   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7706   -2.7225    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1403    0.8984   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8358    2.3046    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0036   -3.3822    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3798    0.2644   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8443    2.6332   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3818    4.5788    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4500   -3.2915    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9856    0.0825   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6460   -0.1564   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9893   -0.9984   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4611   -1.5626   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6633   -4.0950   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3288   -3.2461    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2690   -3.3868   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5712    2.4606   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7892    4.4069   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4968   -4.5241    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0423   -1.1361   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0343    3.6825   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7284    2.8916   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 19  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 56  1  0  0  0  0
- 10 57  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 18 26  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 31  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 34  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 53  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 55  1  0  0  0  0
-M  CHG  2   4  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830678
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-22
-19
-5
-31
-25
-9
-16
-30
-32
-35
-3
-20
-8
-29
-27
-15
-10
-13
-12
-33
-24
-17
-6
-26
-34
-37
-23
-36
-14
-2
-18
-7
-4
-21
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 1.45
-10 -0.9
-11 0.91
-13 0.31
-14 0.31
-15 -0.15
-16 0.1
-17 0.82
-19 -0.01
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.37
-29 0.37
-3 -0.65
-30 -0.15
-31 -0.15
-32 0.1
-33 -0.15
-34 -0.15
-35 0.13
-36 0.15
-37 0.15
-38 0.15
-39 0.42
-4 -0.52
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.52
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-6 -0.76
-7 -0.84
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 9 acceptor
-6 12 16 20 21 22 23 rings
-6 18 26 27 33 34 35 rings
-6 19 24 25 30 31 32 rings
-6 8 9 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.3071
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18053392273008760769
-10721379 63 18127975406816391873
-11045515 52 18188493454158043636
-11093857 51 17828764289585074645
-11115154 58 18337107861590759603
-11331351 85 18127701426315019251
-11488393 25 18045794638864477666
-11720765 8 18412256264002383261
-12166972 35 18410292506191665895
-12202916 173 17484539072308324452
-12440610 7 17756690194921292943
-12522641 126 18194954365500068079
-12717326 69 11959726127486912333
-12788726 201 18051405172277026051
-131258 43 18271259274229095846
-13540713 5 18201174216973236561
-14068700 675 18340769234868278398
-14114211 68 17900554663810921853
-14508225 48 18337669711441858818
-14856354 85 14333109889606163586
-15444296 9 17314494010823916228
-15876981 60 18118135671148448006
-15968369 26 18049145963249174523
-16988056 13 18337376241091014861
-17686467 74 18338793422018375866
-17899979 19 18188209905625057340
-18365409 1 17911519797197230065
-19958102 18 17331399770900046014
-20775438 99 17974836574093799231
-21120745 212 18269845203127667376
-21344244 246 18336549438290106334
-21716022 299 18340496646031249284
-23522609 53 18056507117331494283
-23523766 6 18412821391493674247
-23559900 14 18338786923426804075
-25019877 29 17189551771368806737
-255183 313 17621898486546928800
-255183 451 18341889710569387311
-3298306 158 17905615753950118849
-3388396 114 18191616158235481012
-3504750 166 17686334275231190642
-4017518 198 17976830002250598548
-4046055 25 18266741290055033646
-4394409 98 17902520616646249292
-45266715 3 18053398862131892132
-46194498 28 17969211391080047527
-5081480 168 18041260137400898247
-513532 50 17129583703205488209
-57527295 17 18197521681969032485
-6669772 16 17481424198072436568
-6700243 42 17629227947396373142
-9925002 15 18196955282740089280
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-670.77
-13.71
-7.69
-2.04
-23.05
-3.13
-0.51
--20.99
-8.04
--12.95
--0.25
--0.79
-2.95
--1.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1455.346
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980178.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980178.sdf
deleted file mode 100644
index 768c280dcd566fa635c1bf08531fe9043968d3e0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980178.sdf
+++ /dev/null
@@ -1,534 +0,0 @@
-49830307
-  -OEChem-10052115183D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    4.0700   -4.3065   -0.2641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6384    1.9056   -1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5854   -2.8804    0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0845    0.7118   -0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9444   -1.1640    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6384   -3.4717    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4916    2.4605   -0.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1683    4.1151    0.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6894   -1.9515    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.3776   -0.6033   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1225   -1.4827   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8406   -2.6280    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5109   -1.2658   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0699   -1.7269    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7224   -2.4883    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7444    1.8546   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2618    3.0841   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2309   -0.8170   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4875    0.5898   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9035   -3.0540   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2624   -1.7272   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8183    1.6906    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5121    1.0941   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4686    2.8418   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7260    1.8541    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3717    3.1523    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1094    4.2127    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3802   -1.0877    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7218   -0.4671   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3083   -0.9409   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3292   -2.3623   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5242   -2.8966    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1120   -3.5685    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8681   -2.1393   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3643   -0.5842    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8498   -0.8545    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8920   -2.2658    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7673   -3.8771    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3975    0.7905    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2080    2.8991    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2717    3.3587   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9545    3.9112   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2961   -1.4427   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2559    0.6200   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1310    3.0913   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1672    1.0084    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4650    3.3294    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8466    5.2316    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 27  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830307
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-219
-128
-193
-190
-66
-260
-202
-52
-212
-136
-65
-214
-82
-78
-148
-217
-85
-233
-194
-259
-132
-9
-120
-265
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-133
-240
-152
-15
-67
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-103
-106
-198
-178
-69
-227
-147
-13
-115
-256
-271
-83
-208
-229
-258
-119
-146
-246
-38
-29
-70
-230
-157
-158
-37
-89
-24
-169
-68
-261
-54
-168
-171
-248
-64
-135
-118
-141
-7
-140
-61
-40
-117
-59
-116
-162
-137
-166
-222
-234
-179
-5
-144
-104
-195
-129
-273
-76
-215
-205
-36
-39
-122
-267
-170
-268
-191
-63
-159
-150
-184
-43
-110
-74
-239
-206
-80
-56
-139
-58
-186
-201
-237
-32
-235
-189
-247
-114
-14
-101
-73
-220
-124
-126
-216
-100
-60
-88
-2
-204
-10
-207
-238
-172
-134
-102
-161
-31
-176
-6
-96
-255
-145
-94
-252
-77
-164
-156
-149
-175
-49
-125
-253
-187
-99
-272
-270
-111
-241
-113
-71
-200
-19
-127
-236
-121
-263
-8
-251
-243
-165
-3
-266
-97
-254
-196
-155
-225
-143
-180
-72
-30
-57
-46
-213
-244
-242
-177
-221
-226
-84
-249
-250
-209
-12
-174
-224
-203
-109
-218
-167
-75
-62
-131
-232
-18
-199
-107
-142
-47
-123
-264
-228
-112
-86
-173
-27
-105
-192
-245
-95
-108
-45
-151
-153
-154
-185
-262
-90
-257
-211
-22
-79
-50
-92
-33
-16
-93
-182
-44
-188
-53
-163
-26
-183
-81
-23
-34
-210
-42
-20
-21
-130
-48
-25
-35
-11
-91
-138
-181
-98
-269
-160
-17
-87
-197
-28
-41
-4
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.3
-15 0.72
-16 0.57
-17 0.06
-18 0.36
-19 -0.05
-2 -0.57
-20 0.49
-21 -0.15
-23 -0.3
-24 0.11
-25 -0.15
-26 -0.15
-27 0.16
-3 -0.87
-38 0.4
-39 0.37
-4 -0.73
-43 0.15
-44 0.15
-45 0.27
-46 0.15
-47 0.15
-48 0.15
-5 -0.62
-6 -0.62
-7 0.03
-8 -0.57
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 acceptor
-4 3 5 6 15 cation
-5 7 19 22 23 24 rings
-6 5 6 15 18 20 21 rings
-6 8 22 24 25 26 27 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.0377
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17903373828382317878
-10366900 7 18265334095944871231
-10498660 4 17904188579673474119
-10871710 139 17187569343397796737
-1100329 8 18122348969229870129
-11513181 2 16689624695201952687
-12293681 4 17978513031433143711
-12769317 202 18196656408966458610
-12788726 201 17617372883871055386
-13122387 1 18411136901109657125
-13402501 40 17979077407431420657
-1361 2 15167979638042752280
-138480 1 18411984637454117778
-140371 6 17978515234941303294
-14114211 68 17973191644066963708
-14114211 80 17473295508823922993
-14466204 15 18339071709654027304
-14866123 147 16752687158559112058
-14931854 50 17905320733031568917
-15322687 12 18118956997913747197
-17138139 8 16612464297389987788
-17921350 177 18131355223554812228
-19930381 70 18122902290367871123
-20567600 299 18341320150238706526
-20775438 99 17694453326956966895
-221357 26 18341619260440870487
-23536364 44 18197245623040372156
-23559900 14 18337942407853673431
-238 59 18126827499322979855
-3187 122 15316020903131143410
-3524813 1 18122912198324504065
-437795 70 16833765184439870175
-463206 1 18123757443614975984
-6700243 42 15600096165087079332
-7808743 9 17038388155650489532
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-521.76
-8.46
-6.54
-1.18
-6.02
-1.99
--0.1
--2.4
-2.31
--4.78
--1.38
-0.75
-0.47
-1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1125.111
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980246.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980246.sdf
deleted file mode 100644
index 03c7abb772b24cf682b1af06c48089a9772502a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980246.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-49830808
-  -OEChem-10052115193D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    5.1395   -1.5535   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1068    2.2669    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4125   -3.2951    0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8255    0.9408   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9822    3.3314    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9775    2.0006    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9153   -0.9360    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1245    1.2964    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9063    0.0255    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1424   -0.6268   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6645   -2.2911    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3516    1.6057   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3606    0.6442   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3022    2.1754    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8083   -0.3647   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1683    0.9308   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0549   -0.5611    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1791   -1.4172   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6722   -1.8101    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7962   -2.6660   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0428   -2.8625   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3148    3.1667    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9770   -0.2291    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5167   -2.6013    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8020   -2.2668    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5338    2.5921   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3117    0.8989   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4340    3.2249   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5665    0.2363    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2114   -1.2934   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2518   -3.4216   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2363   -4.1956    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6418   -1.9641    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3072   -3.4853   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9126   -1.1600   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5233   -3.8350   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9164    4.0656    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 31  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830808
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-62
-105
-73
-92
-18
-52
-7
-110
-57
-33
-16
-107
-44
-9
-50
-111
-100
-60
-11
-103
-67
-4
-27
-117
-102
-17
-10
-70
-31
-2
-35
-43
-26
-28
-86
-106
-14
-75
-46
-65
-19
-15
-83
-109
-12
-91
-87
-98
-61
-6
-66
-5
-53
-42
-23
-59
-74
-3
-41
-79
-24
-22
-13
-113
-54
-49
-84
-20
-38
-48
-72
-8
-32
-114
-45
-68
-77
-29
-89
-21
-94
-99
-34
-63
-108
-51
-90
-76
-88
-64
-47
-78
-80
-36
-58
-39
-116
-96
-115
-82
-112
-56
-81
-97
-85
-104
-37
-30
-40
-101
-71
-69
-95
-55
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.53
-10 0.08
-11 0.41
-12 -0.15
-13 -0.15
-14 0.72
-16 0.62
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 -0.15
-22 0.47
-23 0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.99
-30 0.15
-31 0.36
-32 0.36
-33 0.15
-34 0.15
-35 0.45
-36 0.15
-37 0.15
-4 -0.62
-5 -0.62
-6 -0.62
-7 -0.14
-8 0.1
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 2 donor
-1 3 cation
-1 3 donor
-4 2 4 5 14 cation
-6 15 17 18 19 20 21 rings
-6 4 5 6 14 16 22 rings
-6 7 8 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.5366
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16697773635542461808
-10616163 171 18339643339208891334
-11725454 13 13541648391781373843
-12403259 327 14404361614223309007
-12553582 1 18339352093292429979
-12788726 201 18335134263745970035
-13533116 47 17764870587148651847
-13631057 29 18413389860748959728
-138480 1 15673231649502045073
-14178342 30 18265314141653284992
-14767858 380 18045515355059884444
-14866123 147 18341335488247448185
-15042514 8 18411705357474915545
-15196674 1 18410293635477290556
-15352361 1 18339079397096828143
-15537594 2 18266474267774759263
-15927050 60 15098449821553007996
-17492 89 18336828580783895682
-20291156 8 18339359772598808293
-21634736 98 18334295366454714520
-21673915 165 18411419548622527882
-21857420 4 15330064806070944150
-2255824 54 17615686671468727597
-22950370 63 18338524165447557619
-23379529 103 18200042737735532262
-235170 7 16515953873924383543
-23559900 14 18411407419356056360
-2871803 45 18335416919427203758
-3004659 81 18114175358602572390
-314173 41 18266745877306426245
-3421961 26 18052819431945434537
-3737641 26 18338812172700656754
-4283 87 18196363943152853631
-46194498 28 17170946244078395591
-463206 1 18192434292932405939
-5104073 3 18343016662806268184
-5309563 4 18193562392147477227
-56633871 153 18271816765226907539
-7097593 13 18046621205589682362
-7970288 3 18267865158469167103
-9709674 26 18198060274845692590
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-9.8
-4.18
-0.8
-1.91
-0.65
-0.01
--6.22
--0.39
--1.74
-0.06
-0.07
--0.26
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-921.779
-
-> <PUBCHEM_SHAPE_VOLUME>
-223.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980253.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980253.sdf
deleted file mode 100644
index 63b64945be3b20693f64c55843c09bd802094ede..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980253.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-49830297
-  -OEChem-10052115193D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    0.8765   -4.9491   -0.3707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.8558    2.1223    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5961   -0.3538   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3178   -0.5489   -0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7048   -2.4946   -0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0616   -0.4650    1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5949    1.7197    0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5387    1.0935   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4900    1.5619    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7443    1.6918   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8481    1.4480    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0248    1.5575   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4921   -1.1675   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9989   -0.7331    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7389   -1.3732    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4772    0.5345   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7653    0.6708    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9949   -1.3249    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6541   -2.7491   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6056   -3.2591   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9686    1.5970   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7863    2.7088   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0539    2.7125   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6405    1.4422   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2004    2.6210    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7345    1.0251    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8791    1.2343   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5493    2.7605   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1386    0.4007    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8031    1.9143    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3425    0.5128   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8361    2.1012   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4886   -0.8146   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0546   -2.2735    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5083   -3.4061    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9326   -0.6400    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9757    1.5677   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4383    3.5541   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7049    3.5711   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830297
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-43
-18
-56
-5
-46
-27
-6
-13
-14
-35
-45
-12
-47
-8
-24
-22
-20
-55
-51
-30
-10
-33
-48
-9
-41
-44
-31
-57
-42
-11
-34
-3
-28
-54
-26
-49
-52
-7
-38
-23
-53
-36
-17
-32
-40
-37
-2
-39
-4
-16
-29
-50
-19
-15
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-11 0.28
-12 0.28
-13 0.72
-14 -0.05
-15 0.36
-17 0.11
-18 -0.3
-19 -0.15
-2 -0.56
-20 0.49
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.87
-33 0.4
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 3 4 5 13 cation
-5 6 14 16 17 18 rings
-6 2 8 9 10 11 12 rings
-6 4 5 13 15 19 20 rings
-6 7 16 17 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.9881
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.934
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17977648037999610042
-10165383 225 18270980036344809897
-10608611 8 18118129078468599879
-10670039 82 18188788248250645084
-1100329 8 16899620416305799000
-11370993 70 18410852161678103252
-11725454 13 17846497088652626756
-11833330 49 17619622931301218698
-12173636 292 18339359781004464782
-12363563 72 8574436447505173440
-12403259 415 18341059574757662720
-12422481 6 18117531004657572616
-12549972 3 17534932704890497931
-12596602 18 16588587646589142648
-12769317 202 18270678658552783754
-12788726 201 17539696111432198658
-13134695 92 17620183244091817311
-13140716 1 18263359196550884579
-13540713 4 18043261141674343073
-138480 1 17834115238766845966
-14341114 328 17168145675892970648
-14468879 13 18260835877900973537
-14508225 48 17334487697508773166
-15042514 8 17904770225330216042
-15230672 131 18408889543352342550
-15403338 16 16661465398981346505
-20101258 96 17109895976767993594
-21033648 29 18343013437170095864
-21279426 13 18270973354177303806
-21304303 282 17697839835043599150
-21524375 3 18343024431985627934
-22149856 69 18191611713324053105
-23536364 44 17695935240717847564
-23559900 14 18049158865657744867
-3298306 158 18342179938625825470
-350125 39 18337119977203053598
-3524813 1 18270402809841248137
-469060 322 18193841676833070771
-495365 180 18269263574176644893
-508706 21 18339927133636662822
-5104073 3 18189345576344849609
-5265222 85 18192730036781627700
-5385378 56 18340774719335625056
-57124632 79 18339351951447421282
-621550 34 18337968822134776091
-6442390 28 18339648931156103542
-7064713 232 18334017206755550036
-7226269 152 17988921211098195584
-7399639 24 18409459093916292595
-7808743 9 18121224444309115948
-81228 2 17621310673086157610
-84936 182 18200313199835353384
-9709674 26 18118973482108907887
-9862522 239 18335689581204960660
-9925002 15 17544767080338867151
-9981440 41 18408881849884124347
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-444.42
-9.17
-4.77
-1.12
-2.38
-5.92
--0.22
--9.99
--1.37
-0.87
-1.02
-0.5
--0.53
-1.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-970.271
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980297.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980297.sdf
deleted file mode 100644
index 6776382a53be817e06142a13b413e6a33031ce1f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980297.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-46207586
-  -OEChem-10052115193D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -3.7189   -1.4125   -1.0373 S   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1579   -0.4224    1.0442 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0157   -2.2342    1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9800    0.3317   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2359    0.1877   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2336    2.4816    1.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9541    0.1235   -1.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9180    2.0430    1.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0980   -0.7154    0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3844   -0.4610    0.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3891    0.4368    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6842    0.1062   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4510   -0.5828   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7669    0.9556    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0994    0.6342   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0286   -0.6173    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1989    1.6504    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0387   -1.6330   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4661    2.1248    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1593    0.4905    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6476    0.3971   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5833   -0.0560    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8483   -0.0734   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4701   -1.1939    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7223   -0.6833    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2237   -0.1064   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8456   -1.2269    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9287   -1.5411    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1430   -0.2219   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6717   -0.1270    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8024   -0.4457    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8100    0.5218   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0715   -0.1157    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0792    0.8519   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2100    0.5333   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5691   -2.5261   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2393    2.8493    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2384    0.5726    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1553    0.4147   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2663    0.4958   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6652    0.3636    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4744    0.3808   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1999   -1.6209    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8353    0.3352   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2203   -1.6789    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0904    1.4910    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8357    2.9274    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8668   -1.9737   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9420   -1.6879    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3848   -1.1516    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2727   -3.1719    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3664   -0.9317    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7089   -0.9512    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9857    0.8020   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1886    1.3571   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1983    0.7901   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 52  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46207586
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-55
-59
-52
-72
-16
-36
-67
-45
-22
-14
-47
-61
-34
-50
-41
-38
-58
-32
-15
-75
-63
-69
-6
-24
-5
-48
-12
-57
-68
-11
-43
-74
-20
-8
-54
-73
-65
-17
-64
-33
-28
-66
-40
-18
-46
-31
-26
-27
-35
-56
-49
-60
-9
-21
-25
-44
-30
-23
-10
-42
-70
-39
-13
-29
-7
-37
-62
-2
-4
-53
-71
-3
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.55
-12 0.04
-13 -0.05
-14 0.05
-15 -0.05
-16 0.05
-17 0.41
-18 -0.11
-19 0.16
-2 -0.19
-20 -0.3
-21 0.14
-22 0.26
-23 -0.15
-24 -0.15
-25 0.12
-26 -0.15
-27 -0.15
-28 0.28
-29 0.69
-3 -0.68
-30 0.12
-31 -0.15
-32 -0.15
-33 0.19
-34 -0.15
-35 -0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-5 0.31
-50 0.37
-51 0.4
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.62
-7 -0.71
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 6 8 17 cation
-5 1 11 12 13 18 rings
-5 5 7 15 20 21 rings
-6 16 23 24 25 26 27 rings
-6 30 31 32 33 34 35 rings
-6 6 11 12 14 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C1126200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.8063
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.087
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15719391733532999666
-10076449 9 17489588956934894545
-10162869 55 17676489462441487774
-10674148 151 13901907813001968431
-10883706 142 18187082846034775418
-11315181 36 18333454243979821985
-12013929 2 15502374505404689712
-12013929 94 18259988206693516635
-12082328 90 14620800371045766272
-12089408 11 18336827507241719744
-12664476 115 17989201547723936640
-12758862 11 17417804084894378090
-14118638 360 18059297557140879218
-14251764 46 17530964683284176478
-14344974 52 18341611564381747664
-15065858 18 14345798262227048288
-15183329 4 18202569463211926160
-15392192 104 18113614578357255258
-15419008 47 16773791481896345864
-15461852 350 17775282776830446036
-15510794 2 14779263082452987098
-1577012 14 18268711619144569704
-15840311 113 16443070513375361206
-17686467 74 18413385441143515433
-18335252 98 17918277527971168542
-20105231 36 17775565355967634175
-21267235 1 18131349713887393089
-21362267 2 18338781412789292660
-21362267 313 16806432622943598192
-21591340 7 17821447967725682186
-21792961 116 16845578595825906902
-232437 2 17530682108843473210
-249057 3 18131067160631025100
-3092352 35 18333167263673228738
-335352 9 18201714059838938093
-335507 130 17704071798114130069
-3525247 94 17967248694079097786
-4017518 198 16343981417141288575
-44389302 135 8358264714609148044
-5028188 123 16773791503339402965
-5381727 24 17676205779841336562
-59521270 166 9511468818829766515
-636775 8 18411701020090579591
-6691757 9 18412554214526467291
-67123 10 17748826319257896414
-9663363 56 18131912655693880781
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-675.23
-38.66
-1.65
-1.35
-46.76
-0.36
--0.19
--2.68
--3.93
--3.11
-0.53
-0.46
-0.05
--1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1486.62
-
-> <PUBCHEM_SHAPE_VOLUME>
-369
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980329.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980329.sdf
deleted file mode 100644
index 105a4ab6c415b5631d781b4ede2bd95ffd22a260..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980329.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-49830822
-  -OEChem-10052115183D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -3.3826    1.9657   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6322    0.0495   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0230    1.8527   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3966   -1.2241   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7226   -0.3776    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0832    0.8366   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1526   -0.0914    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0406   -0.1998    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2921    0.9546   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0115   -1.5245    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3292    1.3671   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4066   -1.4274    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1744   -0.9279    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4865   -0.1350    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6045   -0.5735    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2271   -1.2519   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1391    1.0442    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3972    0.3185    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6203   -1.1897   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5322    1.1064    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6830   -0.7615   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7122    0.1996    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2728   -0.0105   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7345    1.9153   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7732    2.8123   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4664   -2.4737    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9685   -2.3318    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9712   -1.9824    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7632   -2.1810   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6062    1.9289    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0861   -1.9371   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0715    0.9795    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1922   -2.0606   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0294    2.0285    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4603   -1.1563   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5860    0.7523    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9137    0.9380    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  2  3  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830822
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.15
-11 0.62
-12 -0.15
-13 -0.11
-15 -0.2
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.3
-22 -0.15
-23 0.08
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-4 0.03
-5 0.03
-6 0.12
-7 -0.01
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 cation
-1 4 donor
-5 3 5 6 7 11 rings
-5 4 15 18 21 22 rings
-6 14 16 17 19 20 23 rings
-6 5 6 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-84
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.7675
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.761
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18336819893135480176
-10050765 1 18120935001571569339
-10299344 5 17989208152681777239
-10906281 52 18262257572173706179
-10968037 39 18334857225676340191
-11315181 36 17022910059682386593
-11524674 6 16056879152345796527
-11578080 2 16734935736770080031
-11963148 33 18260542355273115659
-12166972 35 18409451392892425968
-12236239 1 18060420222842278875
-12403259 415 18412252935555781272
-12516196 113 18273213109979894969
-12838862 33 18262782039415269135
-12916748 109 18335421249318656096
-13288520 33 18413670219376746557
-13533116 47 18272089362527134666
-13862211 1 18335136488106719939
-13914758 101 15068611652580543942
-14123256 10 18186802478215193099
-1420 363 18260832596107972530
-14251764 18 18408603656879339538
-14849402 71 17988083421017323609
-14856354 85 16343703270532122677
-14933364 13 18343585135528280328
-15196674 1 18336827490119846608
-15716309 27 18131349700269066719
-16087824 20 18263078809589283757
-18006028 8 18343582949738229065
-18681886 176 18410850001509649977
-19141452 34 18201719595677671575
-19489759 90 16515401859273903373
-200 152 18344144796137918721
-21150785 3 16877666772966362358
-21236236 1 18410856521650202913
-21267235 1 18408328782418101557
-221357 26 18342738512097216744
-22224240 67 17489302001611854846
-23035841 295 18411699889585603603
-23402539 116 18410853295770957215
-23516275 137 17202228277302190703
-23522609 53 18126033578676846464
-23536379 177 17704075083616197347
-23559900 14 18188770677275724761
-283562 15 18335984155900820857
-3009799 131 17676483960414204333
-335352 9 18335983142847363903
-34797466 226 17846223276304098284
-350125 39 18409450297185005661
-3545911 37 18412826885241603226
-397830 11 14907315611610380911
-4073 2 18261677094580602330
-4325135 7 18413388739218813046
-4340502 62 15791728607513623034
-4463277 17 18410856555735238401
-5104073 3 18262518061623730768
-54039377 194 18058441184366773815
-59682541 35 18335702796877411608
-59755656 215 18333450924065489226
-59755656 520 17385999606779855434
-7495541 125 17203323459316828314
-9996256 80 18343019973634994530
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.63
-18.37
-1.59
-0.73
-1.71
-0.24
-0.02
--1.72
--0.31
--0.07
--0.11
--0.35
--0.03
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.407
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980376.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980376.sdf
deleted file mode 100644
index 16951135f1ba43773cfd226e9557fbad490f22a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980376.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-49830766
-  -OEChem-10052120433D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    3.4365   -1.0209   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6137   -2.1342   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2541   -2.3989    0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3832    0.7771    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3479   -0.2383    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0138    0.4543    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6788    0.1087   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8154    2.1083   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8179    0.2637   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3755   -1.6457    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1689   -0.0479   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5605    0.3334    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1429    1.4178   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1702    2.4201   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7157   -0.1689    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9116    0.0220    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0298   -0.2505   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0956    2.9230    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3963    0.3586   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9478    0.4784    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1941    1.6496   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4740    3.4622   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7671   -0.4093    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3374   -0.0719    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4412    0.7075   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4587   -0.6938   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8598   -0.9315   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6827   -2.0247    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3026   -3.4130    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 13  2  0  0  0  0
-  8 14  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 19  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830766
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.02
-10 0.37
-11 -0.14
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.14
-18 0.15
-19 0.15
-2 -0.41
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-28 0.4
-29 0.4
-3 -0.88
-7 0.14
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 3 donor
-3 2 3 10 cation
-5 1 2 5 7 10 rings
-6 4 5 7 8 13 14 rings
-6 6 9 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.0709
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.47
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410298046767549128
-11471102 20 18409448093876988084
-11582403 64 16887458057019173677
-11725454 13 17172886830161398773
-12236239 1 17775290469211883129
-12553582 1 18122353380288409810
-12596599 1 17989214728350632391
-13140716 1 18266462203723230656
-13296908 3 17821734939780464505
-13538477 17 17346883338587015409
-13583140 156 17024014042413511008
-13862211 1 18410570644590535166
-14251717 144 18411412925408398231
-15219456 202 18040437715414155897
-15375462 189 17917996100676727219
-16752209 62 16773788196050886029
-16945 1 18410299137684071504
-1813 80 17913792534643382062
-18186145 218 18341057401150757284
-18219364 16 18261115222241355123
-19049666 15 17749948856474430081
-19422 9 17775569736417083279
-200 152 18272364265828913685
-20279233 1 17821727260421156705
-20361792 2 18269276772394809255
-204376 136 18121503711498524056
-20645477 70 18408597059287521903
-21639500 275 18338797921983116857
-22112679 90 17346604066833712073
-2255824 54 18342183297179409428
-22802520 49 17968373447029010597
-232386 152 16702012089410320557
-2334 1 17834120019392376928
-23388829 49 18201159849479501193
-23402539 116 18269276751563934230
-23419403 2 14857451509607665858
-23557571 272 17095527331272510357
-23559900 14 16660640705478988706
-23598291 2 18059863835229776821
-23728640 28 15812835554011783275
-238 59 18262500594213251119
-25 1 18336266837699849444
-2748010 2 18049738604764556504
-350125 39 17544488908245072576
-474 4 17628907121776776560
-581208 293 18412541037476729240
-6049 1 17603877706043072133
-633830 44 18056504930138884852
-7615 1 17918275342175842721
-77492 1 17775291568660226897
-81228 2 17472414353391517632
-8272917 22 18341061731073715025
-88987 49 15502371253412878441
-9981440 41 16050106392679111464
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.02
-6.47
-2.11
-1.26
-2.98
-0.34
-0.02
-0.16
--1.36
--2.48
--0.04
-1.85
--0.05
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-747.15
-
-> <PUBCHEM_SHAPE_VOLUME>
-180.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980391.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980391.sdf
deleted file mode 100644
index 731ec7b24de609c4a1965c7f3ec8d5ee1d32470c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980391.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-135398512
-  -OEChem-10052115193D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.9106   -1.1599    1.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2264   -2.5138    1.1959 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8237   -0.4856    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9827    2.1697   -0.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7045    0.7558   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6196    4.2461    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3625    4.0949   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6584   -0.1582    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4619    0.9061   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8356   -0.2051   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3570    2.0935   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1807    2.7642   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2707    3.0716    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4603   -1.5525   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2844   -1.2963    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8682    0.7592   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4687   -0.3868    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6728   -1.4106    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6788    3.0226    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4031   -2.0602    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0743   -2.3055   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9600   -3.3209    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6312   -3.5660   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5740   -4.0738   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5759    0.6114   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7088    2.7621   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7039   -2.1272    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4532    1.6060   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9755    5.1870    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3337    2.8557   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8404    2.2087    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9858    3.9548    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3485   -1.9226   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6962   -3.7309    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3324   -4.1515   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0079   -5.0551   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3853    0.7630   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4136    1.5223    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6349    0.3522   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 16  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135398512
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.28
-11 0.12
-12 0.37
-13 -0.33
-14 0.09
-15 -0.15
-16 -0.15
-17 0.08
-18 0.19
-19 0.18
-2 -0.19
-20 0.18
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-26 0.4
-27 0.15
-28 0.15
-29 0.27
-3 -0.36
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.58
-5 -0.57
-6 0.3
-7 -0.71
-8 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-3 4 7 12 cation
-5 6 7 11 12 13 rings
-6 14 20 21 22 23 24 rings
-6 8 9 15 16 17 18 rings
-7 4 5 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812047000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.6306
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.729
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194403282161158455
-1100329 8 17762613297950135096
-116883 192 18122628245204489271
-12160290 23 17251195912159166265
-12363563 72 18194128412865261183
-12553582 1 18194421999565174951
-12788726 201 17831034432829468991
-13140716 1 18121218950645089113
-138480 1 18410577245153019645
-14022347 108 18045511815595161019
-140371 6 18338797806024300736
-14178342 30 17900266596164822145
-14363568 33 18267610016121070634
-14790565 3 17975137852890444108
-14866123 147 16752122013971945411
-14955137 171 18410571804168115930
-15042514 8 17545325176942118891
-15324884 4 17768504124668869638
-15420108 30 18198046183094852528
-15927050 60 17834960046676989564
-16728300 4 17753294760942391768
-1813 80 18198070170724863351
-19591789 44 18121503724303876020
-1979834 28 18342728633107739113
-20028762 73 17622733436790125094
-20510252 161 17259901819695677744
-20642791 13 17980747247518519037
-20642791 268 18130794408211049849
-20832881 197 18118409445570380561
-20905425 154 18260827111714583188
-21049683 271 18263383463216243238
-21731228 192 17763474206436663161
-23184049 29 18119248363661556950
-23419403 2 17824515570248250908
-23559900 14 18411418423272563723
-3091708 16 9070482179164490613
-3298306 158 18264778833766671220
-3421961 26 18411138004936922465
-3493558 16 16841353004825397353
-38695281 34 18124878107871658408
-484985 159 14791023247943027744
-495365 180 18200306749243003929
-5265222 85 17759533553228246780
-532947 4 18269564982117662636
-5385378 56 18340780333433244601
-5939293 188 18409165528031403298
-6004065 56 18339347588283420695
-6138700 20 18337962281184277996
-6669772 16 18055931024398553716
-7364860 26 18410578421857949153
-81228 2 17836649621505654552
-9709674 26 18408608084964741483
-9841814 1 18188209806054651179
-9981440 41 18050845821584845753
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-483.29
-6.97
-5.85
-1.17
-7.96
-5.73
--0.14
--5.65
--0.93
--4.87
-0.69
--0.81
--0.76
-1.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1069.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980407.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980407.sdf
deleted file mode 100644
index dd7e9f09e560982d2d30579d020a62816ef5faf0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980407.sdf
+++ /dev/null
@@ -1,590 +0,0 @@
-49830430
-  -OEChem-10052115193D
-
- 57 61  0     1  0  0  0  0  0999 V2000
-   -3.8026   -0.4469   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0763   -0.4425   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6719   -2.3417   -0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3245    0.2884   -1.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5879    2.9808   -0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9006   -3.6589    0.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9293    0.6536   -1.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6201   -1.3339   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9196    1.8818   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2917   -2.5505   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6553   -0.3057   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2164   -0.5656   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5516   -2.5131    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2436   -1.2976    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5447    2.4103    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6285   -3.7613   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9860   -0.9813   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8912   -2.5178    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2375   -3.7328   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5152    1.0163    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0358   -1.4779   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6516   -1.4450   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6082    2.0059    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8592    1.9237    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9601    3.3854   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5579   -3.5911    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6065   -2.5977    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5889    2.4124    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6898    3.8741   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7277    2.2041    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0042    3.3876    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6772    3.7987   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4041    3.3383    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4489    0.9253   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5026    2.6955   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4419    1.6464    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4775   -0.6663    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5518   -1.4579   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7478   -0.3435    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3444   -3.0908   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1579   -4.6990   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7151   -4.6844   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5155    1.4401    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2048   -0.5789   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3590   -0.4720   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8090    1.0751   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3040    1.1678    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4831    3.7705   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0453   -4.4573    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6710   -2.7291    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0551    2.0334    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2339    4.6327   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8808    3.0864   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0258    1.6055    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0148    3.7675    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8371    4.6326   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3199    3.7739    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 45  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 26  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 20  2  3  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 24  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 41  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 30  2  0  0  0  0
- 24 28  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830430
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-207
-70
-140
-272
-18
-122
-251
-101
-259
-105
-48
-187
-11
-121
-173
-132
-119
-289
-80
-3
-184
-40
-41
-15
-98
-5
-65
-274
-249
-168
-16
-118
-120
-201
-288
-36
-252
-34
-158
-285
-230
-284
-183
-75
-88
-228
-37
-205
-86
-130
-279
-64
-149
-49
-63
-172
-180
-117
-112
-163
-211
-72
-255
-291
-97
-204
-126
-210
-182
-23
-56
-209
-175
-60
-22
-69
-258
-76
-185
-256
-171
-25
-177
-109
-50
-156
-215
-223
-221
-150
-66
-91
-242
-73
-282
-278
-114
-196
-45
-233
-244
-246
-262
-77
-33
-58
-190
-199
-84
-10
-102
-153
-52
-13
-179
-181
-148
-93
-273
-195
-212
-189
-123
-263
-7
-26
-266
-275
-134
-203
-254
-14
-235
-276
-241
-167
-216
-151
-286
-19
-225
-238
-43
-159
-157
-253
-17
-219
-268
-135
-141
-160
-39
-234
-54
-4
-224
-280
-8
-218
-170
-68
-29
-245
-138
-92
-53
-31
-124
-12
-174
-57
-232
-79
-107
-188
-82
-260
-113
-85
-6
-104
-67
-47
-145
-164
-191
-59
-89
-51
-42
-81
-261
-231
-1
-62
-71
-125
-247
-139
-30
-142
-90
-115
-27
-21
-240
-265
-236
-165
-24
-99
-169
-46
-200
-214
-78
-147
-128
-144
-250
-74
-178
-133
-87
-83
-155
-257
-35
-38
-287
-136
-111
-116
-267
-243
-44
-269
-290
-227
-94
-129
-222
-143
-146
-283
-161
-96
-108
-197
-131
-271
-100
-176
-152
-32
-198
-277
-193
-186
-103
-239
-106
-127
-95
-226
-61
-166
-206
-192
-154
-28
-213
-9
-220
-194
-55
-162
-137
-217
-110
-248
-270
-281
-208
-202
-237
-20
-264
-229
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.36
-10 0.12
-11 -0.01
-12 0.28
-14 -0.15
-15 -0.14
-16 -0.15
-17 0.62
-19 -0.15
-2 -0.57
-20 -0.11
-21 0.08
-22 -0.15
-23 -0.2
-24 -0.15
-25 -0.15
-26 0.16
-27 0.16
-28 -0.15
-29 -0.15
-3 -0.55
-30 -0.15
-31 -0.15
-32 -0.3
-33 -0.15
-39 0.15
-4 -0.99
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.36
-46 0.36
-47 0.15
-48 0.15
-49 0.15
-5 0.03
-50 0.15
-51 0.15
-52 0.15
-53 0.27
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.62
-7 0.27
-8 0.03
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 3 8 10 11 17 rings
-5 5 23 30 32 33 rings
-6 15 24 25 28 29 31 rings
-6 6 18 21 22 26 27 rings
-6 8 10 13 14 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.1545
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.062
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18193832648901466186
-10883706 163 18260540117451943396
-11101153 10 18341047407648069773
-11136131 41 18334849499272891898
-11973864 155 17983602739520132216
-1361 2 18408604738373231017
-13627167 48 18268171853746261612
-14394314 77 18341337704599331233
-14790565 3 18337955571670018311
-14932702 115 18201726197084759864
-15001296 14 18335700503433505425
-15082195 135 18343021047835929946
-15320467 1 18410575084890789748
-15347590 135 17897170345282677707
-15351339 4 18339069480233691577
-16067689 302 18342458167345907551
-16112460 7 18407757032778629156
-16992787 43 18411699886361605833
-19053607 189 18339910606513395832
-21133410 127 18187085036120788796
-21792964 463 17244710310571067172
-22122407 14 18410299081644099882
-3493558 16 18409736153043656454
-373842 8 18409168830829624837
-3918712 181 18336533946359484933
-4756261 7 18054826986218425649
-50150288 127 16700646457203596921
-5104073 3 17967526913270241994
-550186 72 18050851322995547775
-6036956 94 18335990873509792261
-6176135 31 18338795607048940656
-6371009 1 18267013968848557674
-6608658 132 17984134035432212838
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.46
-17.03
-6.64
-0.99
-2.82
-0.63
-0.15
-14.4
--3.16
-2.37
-0.51
--0.84
-0.48
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1437.308
-
-> <PUBCHEM_SHAPE_VOLUME>
-345.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980435.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980435.sdf
deleted file mode 100644
index 258763e4035121167bca4a27d59f3527fd0093b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980435.sdf
+++ /dev/null
@@ -1,475 +0,0 @@
-49830466
-  -OEChem-10052115193D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-    4.9415   -1.5592    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1187    2.8271   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2821   -0.1606   -1.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8291   -4.4383    0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7642   -3.4745    0.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6460   -1.1039    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1472   -2.0341    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9934   -1.0835   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6773   -2.5962    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5552   -3.9775    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7107   -2.4650   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4729   -1.8172   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0598   -2.3551    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9002   -1.6878   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6687   -4.6432    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8047   -3.8540   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9233    1.0083   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9641   -0.4933   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2192    2.0659   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0116   -0.7734    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3372    0.6734    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3123    1.9198    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3995    3.1900   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5858    2.8977    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6731    4.1679    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5906    1.0760   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3894    1.6287    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7660    4.0216    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8961    2.4338   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6949    2.9865    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9481    3.3891    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3634    4.2311   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3819   -0.7371   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7394   -5.7221    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7676   -4.3549   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8506    0.6855   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2795    1.4083   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1278   -5.3983    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2310    0.1236   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9829   -0.3546    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9627    1.0523    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5435    3.3152   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3380    0.3432   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4376    2.7845    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0347    5.0430    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4151    1.3613    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9790    4.7830    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9593    3.7299    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1192    4.4591    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6917    4.7209   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3282    4.6966    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3823    4.3626   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 29  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830466
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-102
-56
-77
-41
-115
-156
-109
-124
-117
-152
-132
-22
-140
-143
-81
-51
-175
-100
-135
-162
-116
-52
-82
-108
-136
-28
-154
-165
-68
-170
-157
-137
-120
-55
-92
-97
-20
-39
-171
-74
-59
-99
-84
-123
-27
-119
-103
-130
-32
-25
-151
-111
-172
-129
-107
-101
-60
-159
-80
-139
-36
-53
-96
-155
-78
-125
-18
-144
-75
-34
-133
-167
-160
-94
-91
-118
-95
-30
-47
-70
-114
-90
-38
-141
-50
-121
-110
-37
-158
-54
-128
-57
-31
-176
-8
-64
-35
-73
-173
-44
-113
-98
-7
-61
-168
-69
-112
-122
-174
-43
-93
-147
-145
-14
-40
-48
-79
-46
-138
-9
-164
-42
-17
-148
-161
-150
-153
-142
-23
-49
-71
-6
-85
-45
-63
-89
-163
-26
-58
-72
-134
-131
-149
-5
-87
-62
-146
-166
-127
-106
-10
-29
-3
-104
-105
-83
-19
-126
-66
-13
-76
-169
-88
-11
-67
-24
-16
-86
-1
-65
-21
-12
-33
-2
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 -0.36
-20 0.54
-21 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 0.31
-30 -0.15
-31 -0.15
-32 0.28
-33 0.15
-34 0.15
-35 0.15
-38 0.27
-39 0.15
-4 0.3
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-6 -0.49
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 6 donor
-5 3 7 8 14 18 rings
-5 4 5 9 10 13 rings
-6 19 22 23 24 25 28 rings
-6 21 26 27 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4200000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.1189
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18341335487694339673
-10439779 11 18266446789044056832
-10917259 69 18410295831514347572
-11101153 10 18341603773727739437
-11408170 253 17903369439359271796
-11479125 193 18410860928043978561
-11761917 142 18124586742393270728
-11828042 163 18341340977516547332
-11828042 53 18339369669075247748
-11973864 155 18056779649179843809
-1200032 147 18186805786073299456
-12013929 29 18341335518064851412
-12107183 9 18189312672848795354
-13885169 86 18269275665021416097
-13944108 23 18196655099323089252
-14026016 13 18342745100688345377
-14251764 75 18411420570819476089
-14347329 18 18339633529371855504
-14429114 114 18412256263975918713
-14664723 55 18188777261777283228
-14747282 140 18264214784565898925
-14790565 3 18410853252536077159
-14849402 71 18121499059542663698
-15064981 113 17418104221920084878
-15320295 198 17469605110195212253
-15320467 1 18266174118064597885
-15351339 4 18341884208420674537
-15400415 2 18409725188319762540
-15980000 95 17760922949457806850
-16112460 7 18411983529115542440
-16728433 281 18191034598289551356
-16990350 14 18338511946260553360
-19053607 189 18338783550996567585
-19302320 297 18194119607923562611
-20691028 202 18341890754193426425
-21859007 373 17839734104927619480
-22122407 14 18338519642799814867
-23569914 152 17700718189814244900
-3552219 110 17775007947345126475
-4058900 60 18334856125848292570
-437795 171 18189608350444168405
-5047190 92 18410295792278996881
-5104073 3 18042686101193831651
-5223283 242 17412205160873928807
-53794403 172 18267589004855955726
-550186 72 18194678392465899871
-57724786 102 18196368126841305559
-5951187 136 18129107710092523654
-6058803 2 18268123423865025767
-636783 54 18130798797958569497
-7970288 3 9187483973118981131
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.92
-19.14
-8.05
-0.99
-5.56
-1.73
-0.06
--31.64
-0.73
-0.81
--1.22
--1.03
--0.63
--3.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1371.967
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980489.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980489.sdf
deleted file mode 100644
index 7235839d7e99756d54bae87def57556b9e57869f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980489.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-25206387
-  -OEChem-10052115193D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -4.9293    0.9101    1.6940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3243   -3.8453   -0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2646   -2.3311    1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4441   -1.1753   -1.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5816    0.4908    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5650    4.1527   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2875   -1.3974   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1497   -0.7237    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8406   -1.8332   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6045   -2.6764   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5427   -1.9439    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8573   -1.1522   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9013    1.7257    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0364   -1.5503    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6280   -0.1158   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9861   -0.9122    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5777    0.5223   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6151    2.8718   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5203    1.7916    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7568    0.1240    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9064    4.0498   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0948    3.0179    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7756   -2.8996   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1636   -1.8087   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4700   -0.2834   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4653    0.6385    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4445   -2.3574    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4959    0.2063   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6928    2.8552   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0771    0.9337    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1149   -1.2333    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1701    1.3293   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4162    4.9716   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1693    3.1234    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 30  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25206387
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-102
-25
-115
-34
-125
-94
-127
-59
-31
-118
-71
-39
-77
-122
-65
-79
-92
-86
-38
-35
-14
-42
-126
-76
-30
-27
-53
-89
-90
-52
-3
-103
-56
-67
-83
-15
-112
-33
-12
-55
-20
-111
-107
-62
-8
-17
-47
-37
-21
-81
-11
-95
-19
-123
-91
-121
-120
-50
-119
-106
-73
-66
-100
-113
-80
-41
-84
-7
-82
-46
-58
-29
-26
-104
-60
-97
-51
-23
-44
-28
-54
-101
-2
-110
-57
-16
-32
-87
-114
-13
-117
-24
-43
-5
-105
-108
-99
-45
-116
-4
-61
-98
-70
-18
-85
-68
-64
-96
-49
-109
-10
-69
-88
-48
-74
-63
-124
-9
-78
-75
-93
-40
-22
-36
-72
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.64
-11 0.64
-12 -0.14
-13 0.1
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.18
-21 0.16
-22 0.16
-25 0.4
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.87
-5 -0.6
-6 -0.62
-7 0.03
-8 0.03
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 7 8 10 11 rings
-6 12 14 15 16 17 20 rings
-6 6 13 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-01809E7300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.7496
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 15460437657841631495
-10366900 7 18041006201617552855
-10382601 240 18339370750408973712
-104564 63 18053665767961660630
-108634 29 17259059589615199133
-11640471 11 17703505588422643759
-12403259 327 18115323193556541467
-12553582 1 18338797793255131422
-12633257 1 18187358865701212387
-12788726 201 17901669259169019890
-128993 33 17910119345246374949
-13140716 1 18341609386269008264
-13965767 371 17415552117302713299
-14123250 116 17477768351926788333
-14251751 93 17766850793729142844
-14713325 29 16605767748118354700
-14790565 3 18265057010599609276
-15848702 68 18410014304053413413
-17859628 37 18200039430314756213
-18785283 64 18336277807552596081
-20465049 17 18125184833061556821
-20739085 24 18411416194495663250
-21041028 32 18191864522744692966
-21197605 99 17407391443739708613
-21452121 99 16682901159859547262
-21524375 3 17765150961895712622
-21665062 11 18340492157832538247
-22182937 141 17402899319736815172
-238 59 17831256792054951749
-31174 14 18334868216429143835
-3472631 163 14979380778418957155
-392239 28 17399526009494392091
-4409770 3 15176749398978892527
-474 4 18341330093425626195
-513202 73 17764020273412578218
-5283268 108 18051989025666945185
-57100710 29 17774996925398208911
-5939293 188 18341341010889594817
-5951187 136 13467891906043838771
-81228 2 17906444429367149456
-8988823 20 18335710485702827715
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.94
-6.44
-4.97
-1.43
-6.79
-2.41
-0.07
-1.77
--2.7
--5.41
--0.04
-0.89
--0.66
--1.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-925.984
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980540.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980540.sdf
deleted file mode 100644
index 08e1c244d232c7ffa50a1036a67f88caf07c5a9f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980540.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-49830701
-  -OEChem-10052115193D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -7.2358    0.9917   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.7150    1.0348   -0.0024 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0820    1.9773   -1.0853 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0843    1.9779    1.0835 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7187    1.0815    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9941   -0.5157    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4070    1.9007    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2056   -1.2059    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2784   -0.0405    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4344   -0.3042    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1547    0.2669    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5481    0.5618   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6188   -1.6972   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0061    1.6463    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8192   -0.0060   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9015   -2.2379   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0028   -1.3909   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1545    2.4120    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3536   -0.0897    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6204   -1.2215    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6287   -0.1055    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2458   -2.4579    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3481   -1.2896    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6360   -2.4839   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3600    1.1954   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7964   -2.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1135   -1.5215    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0782    2.1933    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0407   -3.3147   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0009   -1.8217   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1020    3.4959    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7584   -2.1192    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6853   -3.3871    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4324   -1.3092   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1634   -3.4331   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830701
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-15
-5
-18
-16
-13
-11
-24
-4
-8
-9
-7
-10
-6
-17
-3
-12
-23
-2
-14
-22
-19
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 0.18
-16 -0.15
-17 -0.15
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 15 16 17 rings
-6 7 10 11 12 14 18 rings
-6 9 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.9375
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18410012126178011674
-10835480 77 18409722942141323229
-10968037 39 18410011048942839831
-11315181 36 18060702797631109595
-11524674 6 16559028290637261231
-12107183 9 17617094711597101354
-12236239 1 18260548918277392607
-12516196 113 18273494585220252249
-12616971 3 17917699181082289270
-13073987 5 18410856533875267209
-13167823 11 18410290268313172902
-13533116 47 18410855430491009586
-14251732 16 18411136965180206027
-14341114 176 18410578366318786463
-14461889 52 18337105769815398370
-14528608 73 18410578388099669150
-14904525 67 15913609466772517387
-14933364 13 18412546504753656776
-15183329 4 18411702058385754755
-15196674 1 18410573955107824546
-15927050 60 17479452787041135564
-15961568 22 18187087269498007396
-16110190 28 18342179960269408207
-17834072 33 18410575071941902230
-17844677 252 18339649931999287498
-17857418 61 18410293614377065463
-18335252 98 18409172138371219811
-20511986 3 18187071850396329775
-21236236 1 18341050727573192075
-21267235 1 18339086990509616015
-21315763 129 18336544907247275916
-23522609 53 18058193711680670689
-23559900 14 18340197588149635729
-239999 70 18271811164626613670
-245318 6 17098920535978744772
-3004659 81 18335984173476315690
-3246875 12 18268706302592190256
-329604 57 18201720639280650704
-335352 9 18411134715899322429
-34797466 226 17846223254259393684
-350125 39 18412544327622345889
-4073 2 18114468932613328978
-4214541 1 18338797806330002307
-4325135 7 18409449193620523220
-497634 4 18410857616645324045
-5104073 3 18411136892234432042
-513532 50 18342189847695269438
-5312625 73 18342174501043935954
-67856867 119 18261678198191979629
-7495541 125 17917704704151684522
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-468.74
-18.98
-2.65
-0.65
-2.93
-0.18
-0
--1.43
-0.01
-0.89
-0
-0.26
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1022.237
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980562.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980562.sdf
deleted file mode 100644
index df07795f1beaadeacf451f28948e8a31288a035e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980562.sdf
+++ /dev/null
@@ -1,435 +0,0 @@
-49830302
-  -OEChem-10052115193D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -2.6062    5.1086   -0.3656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.9398   -1.3759   -0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7375   -0.8244   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0737   -2.8067   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7362   -0.8094    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7916    1.7770    0.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2581    0.9104    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8688    3.2876    0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9343   -1.2216   -1.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6683   -3.2864   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1586    0.5409    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3435    0.4541    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7683    1.1755    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9787    0.4389   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5285    0.5356    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7312   -0.1854   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5007    2.0013    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3834   -0.6073   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5142    1.1661   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3366    0.0163   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1370    3.4703   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0133    2.4376   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3201   -1.2648    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3395    0.0133   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3278   -2.0123   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5638   -1.8905    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8744   -3.2105    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9080   -3.8385    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9325    1.1735   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5873   -0.1746    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5790    2.2443    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6035    1.1128    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2448   -0.1328   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7238    1.4492   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2504    1.0995    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7822   -0.4778    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9280   -1.2517   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9075   -0.1415   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7240   -1.1590    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3770    2.5933    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4901   -0.9299    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2817    0.4772   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2507   -0.9319   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0274    2.6378   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6907    0.7649   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7010   -1.5071   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7636   -1.3761    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3192   -3.7360    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1638   -4.8676    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830302
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-147
-128
-42
-80
-105
-118
-21
-26
-74
-61
-139
-88
-9
-84
-141
-112
-53
-98
-156
-132
-71
-36
-90
-44
-120
-154
-28
-115
-82
-20
-69
-47
-144
-146
-32
-27
-149
-124
-12
-151
-91
-30
-29
-159
-129
-119
-93
-157
-39
-110
-55
-76
-78
-137
-104
-145
-40
-58
-24
-60
-63
-87
-25
-116
-81
-49
-96
-127
-22
-89
-23
-158
-66
-155
-126
-2
-45
-109
-150
-13
-75
-107
-54
-41
-17
-33
-125
-142
-114
-59
-64
-57
-143
-56
-70
-8
-97
-103
-52
-86
-121
-152
-148
-131
-99
-67
-65
-7
-51
-14
-37
-95
-10
-102
-85
-122
-50
-68
-92
-19
-117
-113
-46
-94
-101
-140
-34
-79
-43
-83
-38
-138
-153
-100
-135
-133
-136
-31
-6
-134
-62
-108
-106
-111
-3
-35
-16
-15
-5
-48
-72
-73
-11
-130
-18
-123
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 -0.57
-11 0.36
-12 0.37
-17 0.72
-18 0.11
-19 0.36
-2 1.33
-20 -0.05
-21 0.49
-22 -0.15
-24 -0.3
-25 0.11
-26 -0.15
-27 -0.15
-28 0.16
-3 -0.65
-39 0.42
-4 -0.65
-40 0.4
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.91
-6 -0.87
-7 -0.62
-8 -0.62
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-4 6 7 8 17 cation
-5 9 20 23 24 25 rings
-6 10 23 25 26 27 28 rings
-6 11 12 13 14 15 16 rings
-6 7 8 17 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.102
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 16893421370144823250
-107951 10 18124313796899369197
-11056379 131 18337104575477080585
-11488393 25 17903930194103999488
-11809386 21 18338231562199988138
-12363563 72 18266176321941216929
-12553582 1 18334851762520112185
-12633257 1 16056599906293256654
-12788726 201 18262503820119020209
-13782708 43 17989207062372046470
-14150023 24 17835809595224310777
-14251757 5 18333728014244269293
-14461889 52 18271514348500858482
-14866123 147 18412549782752733297
-14931854 50 18188471533310045383
-14950920 106 14404890444729748790
-15230672 131 17904766579430378826
-15250474 111 18115579336811015122
-15361156 5 18272646865855525869
-15927050 60 17980756044429030501
-15950262 2 14781496078836846565
-17909252 39 18194406821251250904
-19301676 85 17117212693975795774
-20505436 4 17534348838082802680
-21033650 10 17603579712337200625
-21065201 7 18341600474481141472
-21133410 32 15648479946137716434
-21307412 95 18339352055149629271
-23379529 103 18338518676057600619
-23559900 14 18410284831016224128
-25025965 108 17844505761553514086
-2838139 119 14490465405229640958
-3004659 81 17968086572935192415
-3117164 225 10159435158857975740
-3610482 184 17824571624346589372
-395649 100 18334860498847796550
-4073 2 18411981322277143280
-4280585 95 18333444357276609292
-44062 13 18270119002950366660
-4461854 278 14874149178503208755
-484985 159 17275106077043249017
-508706 21 18341336591331766030
-57307002 85 18342751701731150358
-59755656 520 17984426239496048937
-613672 6 18193817457243151555
-7970288 3 18268429225208946527
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.32
-14.67
-5.1
-1.41
-25.29
-2.89
-0.08
--11.94
--5.09
--8.65
-0.5
-0.72
--0.4
-2.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1148.278
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980592.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980592.sdf
deleted file mode 100644
index e544a39008dee3300f59664052a0f181efbc800c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980592.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-135655504
-  -OEChem-10052115193D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -4.4437   -0.3435    0.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6398   -3.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2564   -1.3812   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4597   -2.1213    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4454    0.7117   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0853   -1.4979   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5180    0.9727    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9611    0.2770   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6349    1.5173   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6182   -0.0524   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8213   -0.7883    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0071    1.3283    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1130   -2.4906   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9778    2.8464   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4564   -0.2125   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0839    2.3447    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8347    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1679    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8416   -0.7692    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5120    1.8759    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1557   -0.3298    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1920   -2.8236    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3456    2.9592   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6959    3.6718   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3472    2.9612    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0075    2.9813   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0859    1.9029    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0046    2.9833    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4219    2.3277   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6424   -1.8358    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8248    2.9149    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9783   -1.0373    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 20  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135655504
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 0.19
-11 0.1
-12 -0.14
-13 0.64
-14 0.18
-15 0.46
-16 0.18
-17 0.05
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.16
-22 0.37
-29 0.15
-3 0.56
-30 0.15
-31 0.15
-32 0.15
-4 -0.49
-5 -0.57
-6 -0.71
-7 -0.62
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 7 acceptor
-3 5 6 15 cation
-5 1 8 9 11 12 rings
-5 3 5 6 10 15 rings
-6 3 4 8 10 11 13 rings
-6 7 17 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0815F05000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.961
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269257102483720522
-10411042 1 17690280830042040175
-10493431 412 18411424982046606601
-10608611 8 18341330089136005160
-10616163 171 18339363097267973070
-12107183 9 18191296088492549178
-12173636 292 18410570695227608349
-12236239 1 17894349977861162464
-12390115 104 18270979967815483825
-12403259 415 18202279238358491104
-12500047 106 18340766030959643730
-12788726 201 18046054132162215515
-13140716 1 17832152988800768835
-138480 1 17473826121847747043
-14508225 48 17838322331470105967
-14767858 380 18270100376320750357
-14790565 3 18339930324829759025
-15042514 8 18192437596073720331
-15196674 1 18410855460128447620
-15256400 18 18410294683892526460
-17834072 32 18410857637761308209
-19591789 44 18265614286562732462
-19784866 170 18336270038041393737
-204376 136 18410576145947301513
-20510252 161 18342461443387537425
-20645477 56 18409732863172645100
-20645477 70 16916800548210168406
-21033648 29 18341886415844110032
-21065198 57 18339360881222480186
-21236236 1 18413107286471448983
-21267235 1 18337117851004344419
-21421861 104 17823121355999177922
-21524375 3 18272368629273041383
-23227448 37 18340768238219536244
-23366157 5 17827363180900510923
-23402539 116 18342168977605373077
-23557571 272 18200041766771820516
-23558518 356 17972036113666081184
-23559900 14 18272653403454860270
-245318 6 16232811140624359036
-293599 30 18410857629192375177
-3004659 81 18335425622191826342
-335352 9 18338517435524052918
-350125 39 18265052444689787456
-351380 180 18412824672827491860
-3545911 37 18412547630636630892
-4073 2 18114466773278305642
-4214541 1 18410574002811537124
-474 4 18267867190251656185
-474229 33 18410294727053325843
-495365 180 17274528911085694706
-5104073 3 18335417989333023232
-559249 180 18409726245329960794
-58051976 378 18269835328792047589
-59755656 215 18340492140974312518
-633830 44 18200029530399243589
-69090 78 18411135848647166022
-7364860 26 17979918211809746975
-77779 3 18410293653237388932
-9709674 26 18342745143511157550
-9981440 41 18335421249171431459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-405.25
-10.78
-3.04
-0.6
-7.44
-1.14
-0
--6.01
--0.01
--2.07
-0
--0.04
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-904.705
-
-> <PUBCHEM_SHAPE_VOLUME>
-220
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980671.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980671.sdf
deleted file mode 100644
index ce0a0f9148b05011544c8274a0bd3385704bf17d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980671.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-49830567
-  -OEChem-10052115193D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-    1.2178   -2.5995   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4379    1.4116   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7415   -1.6020   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7565    2.1137   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6541    0.6686    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4347   -1.6148    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6457    0.7173   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7850   -0.6661   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3877   -0.2439   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9009    1.0505   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6289   -1.5124   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8250    1.5024    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0805   -1.2311    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7840   -0.3598    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0987    0.9365    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2270   -0.4404    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0767    1.8694    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5454    2.4226   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0610   -2.5691   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7510    2.5896    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2085   -2.3129    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9791    1.5713    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2096   -0.9015    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7315    2.7313    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4475   -1.5910   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0083   -2.3777    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830567
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 0.41
-11 0.54
-12 -0.15
-13 -0.15
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 0.4
-19 0.37
-2 -0.6
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.55
-4 -0.62
-5 -0.62
-6 -0.9
-7 0.1
-8 0.12
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 6 cation
-1 6 donor
-3 2 4 10 cation
-3 4 5 17 cation
-6 4 5 9 10 14 17 rings
-6 7 8 12 13 15 16 rings
-7 2 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.7834
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.889
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18340476807809443427
-10608611 8 18408882910862371677
-10616163 171 18339364192146861015
-10967382 1 18410575110448745924
-10980938 120 18410575071794092291
-11132069 177 18410567388118672873
-11471102 20 18410570673826631117
-13140716 1 18410291419268904456
-13221675 6 18410572877276865519
-13380535 76 18408603690564084931
-13897977 150 18410008832212272325
-14144814 61 18410575080600408721
-14251717 144 18411415116047427983
-14325111 11 18410856581225720641
-15196674 1 18410573985467936261
-15219456 202 18408323285266170541
-15442244 35 18267585697725661752
-15536298 74 18342176661032696964
-15775835 57 18341898531988601197
-16945 1 18338798884023876261
-18186145 218 18343592836315062108
-200 152 18130779075905387285
-20645477 70 18341891866510633503
-21267235 1 18411427180510744815
-21501502 16 18411136931152796537
-221490 88 18408893940080106914
-22854114 111 18409168809449441461
-2334 1 18338799042943090372
-23402539 116 18271799181108045388
-23402655 69 18341891887864286941
-23463225 33 18408602556523822676
-23559900 14 18341609287764159752
-25 1 18408603656024784031
-2748010 2 18337676432970491148
-2871803 45 18335976541340276423
-335352 9 18266458698402137181
-5104073 3 18410293605829336273
-53812653 166 18413668023772927536
-69090 78 18342172306347374071
-7364860 26 18341614767762842190
-8809292 202 18260554415598271827
-9709674 26 18410579508690877607
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-319.08
-7.11
-2.32
-0.59
-2.45
-0.35
-0
--0.93
-0
--1.09
-0
-0.05
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-711.689
-
-> <PUBCHEM_SHAPE_VOLUME>
-164.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980704.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980704.sdf
deleted file mode 100644
index 0dbb7ff05270c222bb30b6f9f311837cb3d5b9b0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980704.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-4306353
-  -OEChem-10052120433D
-
- 40 44  0     0  0  0  0  0  0999 V2000
-   -0.0572   -2.5984   -1.7478 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4658   -1.0419    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1333    0.5786   -0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3145   -2.3646    1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6217   -2.9396    0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1509   -1.1073    0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8410    0.0763   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6275    1.0557   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0131    0.8638    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8194   -1.2257    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6072   -0.2409    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7211   -2.1378   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4515    0.2066   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0129    2.1780   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7899   -2.7029   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2816   -1.3939   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8502    1.9034    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6726    0.0956    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8495    1.3330   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8759   -0.3919   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6263    2.3141   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7320    1.8253   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8341    0.9443    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8814    2.6184    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4128    2.1517    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8766   -0.4011    3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8554   -0.4901   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6183    2.9680   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8926   -3.4814   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3936   -3.0133   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0591    1.6359    3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3362    2.8704    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8162    2.0198    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1342   -0.2742   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5542    1.4490   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9337    3.1906   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0577    2.1106   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4876    0.6071    2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3406    3.5968    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5439    2.8113    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 12  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 26  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4306353
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-11
-24
-29
-25
-52
-48
-51
-6
-15
-26
-23
-45
-53
-44
-58
-30
-22
-50
-55
-61
-10
-43
-34
-41
-21
-16
-54
-8
-31
-57
-33
-56
-46
-14
-7
-63
-2
-47
-49
-13
-64
-9
-32
-12
-3
-19
-59
-4
-62
-38
-20
-60
-37
-42
-40
-39
-35
-18
-17
-36
-27
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.29
-10 0.14
-11 -0.11
-12 0.24
-13 -0.15
-14 -0.15
-15 0.41
-16 0.05
-17 0.14
-18 0.14
-19 -0.15
-2 0.33
-20 -0.3
-21 -0.15
-22 -0.18
-23 -0.11
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-3 0.33
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-5 -0.34
-6 -0.57
-7 -0.02
-8 0.03
-9 -0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-3 2 4 10 cation
-3 2 5 12 cation
-3 3 6 18 cation
-5 2 4 5 10 12 rings
-5 3 6 16 18 20 rings
-6 2 7 8 9 10 11 rings
-6 3 18 22 23 24 25 rings
-6 7 8 13 14 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0041B5B100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.7334
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-43.332
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17412231746942367087
-10291535 26 17327199031129137852
-10498660 4 17917990607482172705
-10764073 3 17843389697479344038
-11244481 83 17243896400749738301
-11578080 2 15889330300169253286
-11582403 64 15480092935952847178
-11640471 11 18337660996990047527
-12156800 1 15241549580227675785
-12422481 6 18044350779151363114
-12788726 201 17975698612589379207
-128993 33 18268454419560210645
-13009979 54 17757526909925822786
-13965767 371 18266169535397426245
-14713325 29 17251505292097828878
-15403338 16 8533602196789992264
-15664445 248 11526217202632032115
-18981168 100 18059870441042465175
-20291156 8 8358257085522331387
-20465049 17 16051863042850216777
-20600515 1 17404891158128753623
-20715895 44 17902488425971575341
-20739085 24 17968640645971889642
-20905425 154 16904662244122776537
-21315764 21 14691746311351718297
-21427221 339 18187633730902608468
-21731516 1 8502652606224483719
-21756936 100 17681019553643827612
-21864079 5 18115319988851483988
-22149856 69 17987803996174101921
-22749437 52 18270670975030566001
-3027735 51 11356548805548319060
-35225 105 15725328219601158892
-3797600 57 17754203047239963907
-469060 322 14495822474566145478
-474 4 18186515497248567331
-50150288 127 14723339949263673453
-539174 4 18118092910237958778
-550186 7 17485639670446138200
-57527585 21 16271079496488548993
-5951187 136 17130984257406948785
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.43
-6.99
-3.51
-2.61
-3.08
-1.14
--0.52
--6.27
-1.19
-1.14
--0.02
--2.07
--0.63
--1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1098.528
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980715.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980715.sdf
deleted file mode 100644
index 027e10784f3d9a701bc69a3c85971c359482ff96..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980715.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-3038489
-  -OEChem-10052120433D
-
- 63 63  0     0  0  0  0  0  0999 V2000
-    2.1342   -0.2362    1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5067   -2.2498    0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1904    0.8065   -0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4806   -1.5673   -1.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2020   -3.6931   -0.8811 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2671    1.5747   -2.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5254    1.5621   -2.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2435   -0.1615    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4576    0.6238   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9423    0.6437    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8082   -0.0950    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7269   -0.1462    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9710    0.7166   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4208    0.6499    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3043   -0.0382   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2358   -0.1948    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4633    0.7590   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0742    0.5836    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.7749   -0.0043   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3812    0.0081    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0731   -0.9833    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9578    1.2654    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3416   -0.7174    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2262    1.5312    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9182    0.5399    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7763   -2.4637   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2934    1.2863   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1281   -1.0703   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4343   -0.4869    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5278    1.5646    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2777    0.9019   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0581    1.5466    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7573    0.9791   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7366   -1.0503   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0173   -0.3345    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9071   -0.4705    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6223   -1.0561    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7344    0.9991   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0760    1.6496    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5108    1.5478    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2403    0.9844   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5466   -0.3072    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1913   -0.9794   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1342   -1.0920    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4191   -0.5581    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5622    1.7184   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2555    0.9803   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2707    0.9258    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9973    1.4636    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.0254   -0.2088    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.5903    0.5810   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.7181   -0.9585   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4349    2.0449    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8821   -1.4905   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6682    2.5132    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8998   -1.8364   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8240   -0.6133   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6340   -3.8723   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3302   -4.4569   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2938    1.4288   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4565    1.9448   -3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3781    1.4014   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6187    1.9341   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 26  1  0  0  0  0
-  4 56  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 58  1  0  0  0  0
-  5 59  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 60  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 62  1  0  0  0  0
-  7 63  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 53  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 54  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3038489
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-66
-54
-62
-38
-8
-28
-4
-24
-43
-68
-71
-48
-75
-36
-15
-63
-35
-33
-18
-5
-21
-69
-56
-76
-70
-34
-11
-41
-14
-59
-10
-22
-2
-49
-73
-37
-19
-27
-46
-29
-7
-74
-64
-12
-67
-61
-3
-31
-13
-47
-52
-50
-20
-45
-17
-72
-55
-58
-39
-42
-40
-26
-53
-51
-25
-57
-44
-9
-65
-16
-30
-60
-23
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-18 0.28
-2 -0.63
-20 0.08
-21 0.18
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.18
-26 0.55
-27 0.55
-3 -0.63
-4 -0.85
-5 -0.85
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.4
-59 0.4
-6 -0.85
-60 0.4
-61 0.4
-62 0.4
-63 0.4
-7 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 19 hydrophobe
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 donor
-4 2 4 5 26 cation
-4 3 6 7 27 cation
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-002E5D1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.932
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.782
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10693767 8 17202220521423748694
-11607047 74 15123215707405369368
-11638347 137 12679460894252441657
-13668630 136 16128657448696852265
-14118638 360 18201722804382024393
-14202775 3 15338834314394972365
-14251764 46 10592043583800229809
-14344974 52 17022624204904462713
-14428016 248 17676486134786540037
-15183329 4 17918273135058278339
-155225 1 16805040735279746861
-1818759 1 16271924935737096965
-20721686 124 17967814934283702642
-20721686 146 16733562632168858470
-20771845 171 18336835208762159814
-20812841 46 14779541293117889720
-21057603 199 15698004032975021108
-21057603 238 18045537229735140902
-21344244 181 16128388073465882846
-21360442 67 18341889697742838835
-21360443 126 18408041836054729771
-21362267 2 16443617004845728589
-21792934 111 12396297059133869831
-232437 2 14333127495225131777
-3178227 256 8502654800905436000
-57359948 33 17968098586212018383
-57828716 8 17060066901342247638
-59520647 119 18201148958624886311
-59520757 100 18338234993579249074
-60111433 81 15503526882988757310
-67123 10 17095519596695838969
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.89
-39.21
-2.04
-1.72
-135.02
-2.25
--0.65
--12.16
--23.15
--4.71
--0.63
--3.42
--0.57
--0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1023.745
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980763.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980763.sdf
deleted file mode 100644
index c46ac206e81e25493c2eb18e88db80bb96eed77b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980763.sdf
+++ /dev/null
@@ -1,438 +0,0 @@
-49830768
-  -OEChem-10062121523D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -2.4451   -1.9553   -0.6803 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2080   -0.3950    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4628    0.1844    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0141    0.0310    0.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8327    1.9558   -0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5631    1.9061   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1624    2.0981   -0.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1752    0.3306    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3087    0.2444   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3202   -2.9491   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1068   -2.0369    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3748   -0.6101    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5003   -0.6923   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1330    0.6043   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1863   -0.6087    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3868    0.0789    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2468   -4.3766    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9481   -2.9643   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1162   -0.2876   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8327    1.9448    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2924    1.4079   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4988    1.5014   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0740    1.3270   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7992    0.1610   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5155    2.3934    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7681   -0.2184    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4688    0.9251    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5146    0.1026    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5192    1.3670    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6606    1.2751   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7458   -0.0385   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2933   -2.5746   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1127   -2.4501    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6240   -2.0672    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9739   -0.4221    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0580   -1.6598    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1842   -1.7424   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1926   -0.5645   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6595   -5.0190   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7684   -4.3895    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2451   -4.8155    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4034   -3.6461   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9208   -1.9725   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9921   -3.2937   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6119    2.6564    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0374   -0.5437   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2946    3.4405    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2127   -1.1607    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9233    2.9562   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7966    2.8508   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5301    1.1274    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 45  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830768
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-17
-101
-9
-139
-129
-146
-122
-95
-82
-140
-88
-144
-152
-81
-94
-28
-76
-70
-143
-44
-151
-105
-154
-87
-49
-108
-150
-22
-136
-51
-109
-125
-100
-56
-4
-117
-83
-41
-115
-121
-116
-134
-19
-13
-112
-137
-84
-2
-30
-50
-123
-18
-36
-46
-72
-21
-149
-110
-114
-14
-63
-135
-128
-118
-107
-58
-40
-23
-111
-34
-45
-103
-12
-67
-147
-85
-133
-24
-42
-130
-126
-78
-106
-120
-68
-132
-90
-99
-93
-64
-37
-145
-98
-15
-79
-96
-54
-33
-74
-26
-73
-77
-65
-97
-66
-11
-104
-113
-59
-32
-124
-60
-53
-6
-39
-8
-91
-153
-47
-142
-61
-48
-20
-102
-127
-62
-141
-57
-69
-5
-10
-16
-131
-3
-86
-31
-80
-138
-25
-71
-38
-35
-89
-55
-119
-148
-27
-29
-92
-7
-52
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-11 0.14
-12 0.28
-13 0.28
-14 0.1
-15 0.17
-19 0.18
-2 -0.56
-20 -0.15
-21 0.11
-22 0.1
-23 0.72
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.3
-3 -0.84
-4 -0.62
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.6
-50 0.27
-51 0.15
-6 0.03
-7 -0.57
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 5 donor
-1 6 donor
-3 10 17 18 hydrophobe
-4 4 5 7 23 cation
-5 6 16 21 26 27 rings
-6 14 19 20 22 24 25 rings
-6 2 3 8 9 12 13 rings
-6 4 7 15 16 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.8819
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.863
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194682566809984677
-10616163 171 18411978087734434502
-11135926 11 18337379505070955350
-11421498 54 17917715648118654352
-11578080 2 17170665580897905300
-11719270 70 18335695044909834914
-11963148 33 18334288807586934691
-12107183 9 17621323437755160369
-12166972 35 11312059867659103306
-12236239 1 18272933825457786081
-12422481 6 17773604806802772591
-12596602 18 17418095412092958041
-12788726 201 17131277856985866505
-12838862 33 18266437936757373548
-13140716 1 18197500846929289377
-13150687 139 18116738360101614132
-13402501 40 18187086173726990994
-13533116 47 18272367551505333947
-1361 2 18410573976862885707
-14394314 77 18272375257252209113
-14617045 38 18412266146547642286
-14840074 17 18131346410788381127
-14863182 85 18335147479718996638
-15483637 11 18047192135276491346
-15537594 2 18201996642500590247
-17492 89 18194681462728881754
-1813 80 17531537494387700973
-19301679 30 18339088090849276281
-19319366 153 18412257355140328382
-19377110 9 18131635560781952601
-20028762 73 18342734122930868726
-20721686 56 18408608032591918258
-20771845 140 17632850911588523558
-21197605 99 18337115665066873442
-21267235 1 18409735045512111436
-21315763 178 18272650151795170109
-21344244 181 17988939851446229422
-21521721 280 18270401710957471976
-21623969 137 18261116283293709635
-22224240 67 18342451582627948352
-22956985 138 17900531282531903578
-23516275 137 17131017332807761798
-23522609 53 18055944153813988233
-23559900 14 18266169707433832969
-314194 84 18412542128799277665
-3178227 256 18408605890236349704
-345986 75 17845649244902199329
-34797466 226 17489311927788171580
-394071 54 18341341036780802451
-46194498 28 17530681030785869716
-5104073 3 18268430127119865545
-57359948 33 17313381167680586735
-59755656 215 18335420162465213470
-59755656 520 13758352272018502781
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-526.74
-16.73
-3.42
-1.03
-13.21
-3.45
-0.03
--0.68
-1.86
--4.33
--0.18
-0.94
-0.41
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1125.893
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980802.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980802.sdf
deleted file mode 100644
index 0d4bf25ccf7d56f5117bba5a7678dea456fde7e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980802.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-49830839
-  -OEChem-10052115193D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-    6.1844   -1.5635    1.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.4639    1.5694   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0636    3.8135   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4739    3.1543   -0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6661    0.9589    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8931   -3.2752   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2615   -1.1066   -0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4255   -0.8507    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3165   -2.8128   -0.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8666   -2.1846   -0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0878    0.0437    1.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1014    3.4023   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.2794    2.4180   -0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2473    2.8552    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4625    1.7359    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5786    0.8903   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5036   -0.5162   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7704    1.5203    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6019   -0.2933    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6281   -1.2664    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8820    0.7598    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8109   -0.6291    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4734   -2.0925   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0200   -2.4356   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8005   -0.9539    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6902   -2.7374   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0617   -0.4038    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3432    4.3105    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1905    1.6725   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2493    2.7680    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0365    3.5469   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5941    2.5019    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5976    1.1339    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7362    4.5157   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6071    3.8075    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8721    2.6005    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5981   -2.3507    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4877   -0.4562   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7992    1.2667    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4813   -3.7660   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7660   -3.7351   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 25  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  3  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 39  1  0  0  0  0
- 23 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830839
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-6
-2
-9
-7
-3
-8
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 -0.62
-11 -0.56
-12 0.28
-13 0.28
-14 0.28
-15 0.28
-16 0.08
-17 0.12
-18 -0.15
-19 0.39
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.18
-23 0.43
-24 0.69
-25 0.38
-26 0.16
-27 0.48
-3 -0.68
-34 0.4
-35 0.4
-36 0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.68
-40 0.37
-41 0.15
-5 -0.36
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 6 acceptor
-1 7 donor
-1 9 donor
-6 16 17 18 20 21 22 rings
-6 8 10 19 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.9801
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.947
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 16468945629354014823
-10688039 33 18040434382271816061
-1100329 8 18268713985972106475
-11513181 2 17701549626151493350
-11595378 159 18191278599369733482
-12422481 6 18342182128663358323
-12553582 1 18337686298589666917
-12633257 1 18060145361672203360
-12838862 33 18341879827337793281
-13004483 165 18335695053030667288
-13140716 1 18269275844819237883
-13402501 40 18411699846488159641
-138480 1 15817058773857653188
-14117953 113 18412547574548712645
-14178342 30 18199760141376750816
-14394314 77 18268996551623331353
-14790565 3 17327460732055701668
-14840074 17 18337402633121814200
-15042514 8 18265325107058180162
-15196674 1 18270400619302340947
-15950262 2 14141935856588508541
-16728300 4 17825088329981641498
-20261772 1 18412827997411331794
-20642791 178 18193568985006113753
-20715895 44 18341614781275244761
-20739085 24 18336831995651349132
-21796203 349 17903116426871959960
-22113638 7 18197213856913695671
-23402539 116 18271517680219456783
-23559900 14 17773058503330428540
-350125 39 18341893017883570024
-3680242 22 18410583911000422091
-4409770 3 18117260472535215532
-474144 1 18042984252968870396
-5104073 3 18269557298226537427
-56633871 153 18412265055800516291
-59755656 215 18201446831026603422
-7064713 232 18059863860835862273
-9709674 26 17979069388753950324
-9862522 239 18199450096657206566
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.27
-10.68
-4.46
-1.04
-2.37
-2.09
--0.04
--4.36
-4.94
--0.74
--1.92
--0.07
-0.2
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1070.951
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980896.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980896.sdf
deleted file mode 100644
index 494c4b06de63821cedd68563bee5866aa925b933..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980896.sdf
+++ /dev/null
@@ -1,331 +0,0 @@
-49830671
-  -OEChem-10052120433D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -3.8932   -3.5288   -0.1393 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    6.4376    3.1249   -1.3237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0292   -1.2327    0.2386 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8168   -1.4344    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9844   -1.2681   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5550    1.3727    0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7335    2.9646    0.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4772    2.3105   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5561   -0.6045   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1342   -0.7741   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2539    0.6358    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6115   -1.1026   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2934   -0.9090    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6020   -0.8036   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6159    0.4205    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3981   -1.6936    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0793   -1.0733    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2291   -0.9678   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8343    1.9701    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3536   -1.5729   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3263   -0.4982   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9809   -1.4207    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4197    0.6786   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1341   -0.6804    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0243    2.6086    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3209    1.6731   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0353    0.3142    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1289    1.4910    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6935   -0.8872    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2434   -0.6992   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6643   -1.1706    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1716   -0.9888   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2916   -1.6060   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7388   -2.5580   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2836   -1.2752   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7873    0.8187   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0696   -1.5920    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7263    3.4254    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7525    1.6232   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2285    3.2911   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6641    0.1726    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8358    2.2574    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830671
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-42
-28
-34
-36
-41
-45
-25
-55
-21
-46
-51
-35
-20
-49
-17
-6
-23
-16
-50
-53
-2
-54
-38
-19
-22
-44
-40
-33
-47
-24
-8
-48
-4
-37
-52
-18
-27
-15
-43
-7
-56
-26
-12
-9
-39
-29
-31
-14
-32
-1
-3
-30
-11
-13
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.06
-10 0.05
-12 0.12
-13 -0.15
-14 -0.15
-15 0.3
-16 0.1
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.18
-20 0.2
-21 -0.14
-22 0.57
-23 -0.15
-24 -0.15
-25 0.47
-26 0.18
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.08
-30 0.15
-31 0.15
-32 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.15
-42 0.15
-5 -0.55
-6 -0.57
-7 -0.62
-8 -0.9
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 8 cation
-1 8 donor
-3 6 7 25 cation
-5 3 9 11 15 16 rings
-6 10 12 13 14 17 18 rings
-6 21 23 24 26 27 28 rings
-6 6 7 11 15 19 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0F00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.8199
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.901
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335143085228954939
-10076449 9 16916779726551822687
-10087517 78 18407757032546371197
-10411042 1 17979915231889128679
-10554248 39 17131270139124937638
-10595046 47 18408602586678823210
-10906281 52 17560252310479100867
-11646440 116 15574713586813593814
-11991303 11 16988840622438452902
-125118 31 18411420592421153576
-12596602 18 18187646881733870483
-13167372 99 18409446973692078288
-13403585 85 18411982451563540947
-13533116 47 17313660457062561122
-13668630 136 11025789878570355682
-13911987 19 16558746785358135519
-14202776 33 18129656529893516175
-14840074 17 14620794890203460988
-14849402 71 18115312318472787004
-14856354 85 18341050843132017631
-14933364 13 18342177748055341070
-15183329 4 18412549829480902376
-15419008 145 18189041024868066448
-15840311 113 18335707078959948557
-15876981 60 18337391655802169101
-15968369 153 17846770841252681488
-16110190 28 18409167701348321125
-16126227 98 18271250413928082481
-16989713 51 17344902134524762103
-16992752 21 18124881415593478919
-17980427 23 18334863805560775423
-19377110 9 17967523571795838666
-20511986 3 17676481684640609051
-21033648 29 17703491238631239130
-21130935 74 18259701199255798378
-21641784 216 16702034041135981520
-21792934 111 16153701016653251695
-22122407 14 18335993059858759360
-2215653 11 13542466484172295574
-23569914 2 17691353704356694576
-23576562 1 16486109834692299657
-34797466 226 18059587896655854078
-3663271 9 18187362134219128554
-392239 28 17603579729928344900
-394071 54 16226339213497991558
-4073 2 18333735745027764098
-4144715 1 18340217314222373491
-44249763 50 17489291036755338382
-5104073 3 18040152886015630010
-5265222 85 18272653497411878047
-5364581 5 18335706095401978689
-5718773 13 11963979008409233241
-68570916 9 18336260236762818754
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-562.1
-21.72
-3.3
-1.2
-22.57
-1.41
--0.15
-11.83
-3.79
--3.13
--0.27
-1.44
--0.09
--1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.314
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980904.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980904.sdf
deleted file mode 100644
index 72cc128393a711f38d95978dd3c1a9130bfdb59a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980904.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-49830783
-  -OEChem-10062121523D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    0.9435    2.6990    1.0320 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0792   -0.2537    0.2216 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9740    0.6239    1.8757 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1391    1.6940   -0.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5742   -1.2002   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4573   -1.0656    1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5172   -1.4272    2.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7689    0.7408    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1550   -1.0968    2.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0406    0.3248    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5994   -0.3051    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8000    0.3440   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9721   -0.3886    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3721    0.4459   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3881   -0.9626    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4192    0.8879   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6093    0.1467   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8317    1.5421    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5324   -0.5513   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8001    0.7898   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6118    0.6439   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4516    1.6411    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1523   -0.4524   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3053   -0.2675   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7790   -0.1570   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7095   -0.2234    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4630    0.3611    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3941   -1.4803   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7983   -1.4363   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6405   -2.0647   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9474    0.4477    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8281    1.3969   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6819    0.0696   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4719    2.3280    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9387   -1.4123   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2557    1.2206   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4194   -1.3131    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5718   -1.2649   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0865    1.5681    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2956   -0.7472    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0317   -1.5754    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3977    1.3069    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0577    1.2076    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5469   -2.0286   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7592   -1.9083   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7110   -3.0092   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830783
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-46
-30
-76
-73
-35
-52
-40
-57
-25
-50
-20
-66
-26
-75
-48
-29
-18
-32
-3
-34
-60
-15
-28
-16
-62
-31
-6
-70
-33
-72
-44
-10
-36
-8
-64
-42
-39
-74
-38
-7
-58
-22
-37
-9
-41
-21
-67
-43
-53
-54
-56
-4
-61
-17
-63
-59
-51
-19
-69
-55
-12
-11
-71
-65
-68
-49
-2
-5
-24
-45
-14
-47
-23
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 -0.55
-13 -0.15
-15 0.37
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.12
-22 0.19
-23 -0.15
-24 0.12
-25 0.69
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.37
-4 -0.34
-40 0.4
-41 0.4
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-6 0.3
-7 -0.71
-8 -0.55
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 5 acceptor
-1 6 donor
-1 8 donor
-1 9 donor
-3 7 9 15 cation
-5 6 7 11 13 15 rings
-6 11 12 13 16 17 20 rings
-6 14 18 19 21 22 23 rings
-6 24 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-122
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1185
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16917061187962895906
-10299344 5 18186521012086880007
-10319688 140 15358520966098437776
-10951579 204 17272881760483769497
-11135926 11 18342449323496795983
-11181472 205 18115312172090237309
-11315181 36 11384113056109897351
-11719270 70 17775288265804276078
-12082328 90 16877941625462270261
-13533116 47 17821723932475519586
-14040222 383 18342177817192211851
-14251764 18 18334295370738943967
-14251764 46 17275108327437333132
-14294032 229 18199764543781948361
-15119646 104 18260544494150198826
-15183329 4 18413110571651756733
-15301273 46 17060340716883559292
-15328684 2 18265893562453249129
-15352257 5 16877664573922365635
-15419008 47 16702300135365625177
-15419008 91 17131539583766623761
-15461852 350 14836399247161385637
-15510794 2 16487256581779313486
-1577012 14 18335983146488437455
-15849732 13 16415763033090912613
-19301679 30 18267863879222429922
-20105231 36 14345797128535030905
-20157964 124 16877663483474970910
-21150785 3 9871746901819872739
-21344244 181 15719391703357654792
-21792934 111 16200434667475354561
-22224240 67 15195284226705844053
-22956985 138 17980763732590276918
-23516275 137 18042421148413061874
-23522609 53 18189922887957680900
-24893992 56 18271524291292249395
-249057 3 18060421339776388701
-3004659 81 18343305907099248372
-335352 9 18202567302305468877
-3383291 50 17703506705262711567
-3411729 13 17843671408811755664
-34797466 226 15574715815833016420
-397638 26 17060339656380715175
-397830 11 15697424671825356310
-4073 2 18266180707113875791
-4098825 35 17168135698488412869
-4149490 64 16660641869799956232
-439807 62 17967812738715889856
-44389302 135 18340759348830406018
-4516262 110 12894776096410501482
-5104073 3 18129097999756568379
-5219985 9 18408322193965410060
-57527293 21 17058621107601709946
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.1
-28.56
-1.63
-1.55
-32.91
-0.2
--0.27
--3.29
--2.41
-0.19
--0.28
--2.2
--0.3
--3.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1290.607
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1980995.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1980995.sdf
deleted file mode 100644
index b64a3663c46f4b42ea4b1f5066e3506d3563af44..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1980995.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-5279
-  -OEChem-10062121523D
-
- 61 68  0     1  0  0  0  0  0999 V2000
-    0.9874   -1.9453    1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7693   -1.6767   -0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4145    2.6108   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6223    0.0108    0.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9582   -1.5303    0.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1013   -1.7406   -1.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6604    4.1554   -0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0701   -1.2995    1.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.6593   -2.2333   -0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0033   -2.5370    0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.6256   -2.7714   -1.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5057   -3.4158   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3649    0.5459    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8611   -0.1822    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2080    1.9582    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0572    0.6029    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4323    1.1408    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0884   -1.1645    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3274   -1.7509    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6224    2.2938    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9510    2.7004   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1314    1.9771   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0025   -0.5194    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2191    4.1423   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8388    1.2777    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2353    2.8987   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2616    3.5410   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0369   -2.9696    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4078   -0.5774   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1326   -2.3042   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4137   -2.6433   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4286    2.5231    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6503    3.6470   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4185   -2.9730    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0980   -1.7914    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0351   -3.1129    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5440   -3.1998    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0732   -3.5612   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3160   -3.8019   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9425   -4.3121    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1009   -0.9259    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7669   -0.4045    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1593   -2.1060    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8744   -1.3316   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9316    4.7878    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7739    4.4767   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4990    0.4293    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6679    4.4344   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5231   -3.9088    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1984    4.9947   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9818    0.3213   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0546   -1.5718   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8388   -2.4914   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4966   -3.2158   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5383   -3.6039   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4113   -2.2601   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8892   -2.7687   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5120    2.6049    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1181    4.6104   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9637   -3.9118    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1747   -1.8049   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 27  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 47  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5279
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-3
-7
-4
-6
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.54
-11 0.27
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-17 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-22 0.09
-24 0.44
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.27
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.04
-44 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.37
-51 0.15
-58 0.15
-59 0.15
-6 -0.9
-60 0.15
-61 0.15
-7 -0.73
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-5 4 13 15 17 20 rings
-5 5 14 16 19 23 rings
-5 7 21 22 24 26 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 22 rings
-6 17 20 25 27 32 33 rings
-6 19 23 28 29 34 35 rings
-7 1 4 5 8 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0000149F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.8934
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.35
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18265035015512060033
-10675989 125 18116694250507473087
-10967382 1 17975693110519696561
-1100329 8 18192425264768491337
-11513181 2 18272651285297388870
-11578080 2 14542895638685896161
-12107698 1 18409726257719042522
-12553582 1 17833262022202423128
-12788726 201 18045502177847187728
-13140716 1 18336813204673986008
-140371 6 17912647899962749200
-14223421 5 18410292514638694873
-14790565 3 17976264856883222609
-15081414 286 18265342896522706483
-15219462 58 17603592914924251002
-15274700 242 17545297036892019528
-15324884 4 17915727692298887242
-19319366 153 17318438070891568112
-19591789 44 17687745356311953449
-20028762 73 17262162935336256239
-20600515 1 17762031273682280282
-20642791 35 18336266760917958971
-20764821 26 18337675204768327581
-20775438 99 17981294847596188599
-20905425 154 18411140255114592276
-23558518 356 18260551104173374145
-23559900 14 18341609248914664960
-3178227 256 17612883999439503107
-3298306 158 18197504124062949156
-34934 24 17832983128569356584
-350125 39 18408318912773621000
-4280585 95 18123189005394807798
-59755656 215 18264775535548136364
-6823239 73 18270400482337978802
-70251023 43 18410586075669707779
-9709674 26 18411416185441712461
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.75
-8.15
-5.97
-1.38
-2.91
-3.55
-0.45
--0.08
--0.06
--0.29
-1.43
--0.89
--1.49
-1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1573.87
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981045.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981045.sdf
deleted file mode 100644
index add4cc944a5b423d4d4aea85f19d6e2eff276e24..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981045.sdf
+++ /dev/null
@@ -1,429 +0,0 @@
-49830579
-  -OEChem-10052115193D
-
- 82 87  0     1  0  0  0  0  0999 V2000
-    8.3965    5.5031   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9232   -2.3395    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4609   -3.0926   -3.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2741    1.8053   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0488    2.4791    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6061    2.1288    2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.3393    1.6743    2.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7439    2.8198   -0.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4323   -1.6798    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3988   -3.0480   -1.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9070    3.2872   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4257    3.8664    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8516    4.4835   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3967    5.0312    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2859    1.5216    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8243   -2.2143    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6628   -2.8415    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3325   -3.2136    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2196   -1.5852   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6577   -3.7479    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6882    0.8481    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4265    0.9005   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8938   -2.0542   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9135   -3.3361    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7878   -2.7219    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3719   -1.0676    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3798   -0.7625   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2704   -2.1001    2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5050   -2.5907    2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4740   -0.9410   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2312   -0.4464    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9696   -0.3942   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3532   -2.7511   -2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8292   -1.8638   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6429   -0.0983   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0541   -1.2280   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7445    0.8809   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7594   -0.4356   -1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9626    1.5227    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0793    1.1852   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9777    0.2059   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3759    0.9800   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3175    1.7565    0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
-  -11.5126    0.9095    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8613    2.7644    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3188    2.4989   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9297    3.5886   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4000    4.2114    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4799    3.4993    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8853    4.9068   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8735    4.1927   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4157    4.7434    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0924    5.8603    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8972   -4.6312    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6063   -4.1001    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3728    1.3083    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0814    1.4001   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5741   -3.8289   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8731   -1.2648    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5437   -1.8668    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7278   -3.1721    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6372   -1.6131    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7279   -0.6173    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8012   -2.4762    3.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1505   -3.5291   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5936   -0.9471    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2970   -0.8723   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6202   -2.2055   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6992   -1.0976   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8524    1.1563    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7345   -1.2105   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8388   -0.0657   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9029    0.6688   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0142    0.0837    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6413    2.6906    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1932    0.0167    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1042    0.6080    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1167    3.5375    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0788    3.1844    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5170    1.8935    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2922    1.3153    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.0915    1.1097    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 33  2  0  0  0  0
-  4 40  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 43  1  0  0  0  0
-  6 81  1  0  0  0  0
-  7 44  1  0  0  0  0
-  7 82  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 59  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 65  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 46  1  0  0  0  0
- 11 47  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 48  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 13 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 14 53  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 32  2  0  0  0  0
- 22 57  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 60  1  0  0  0  0
- 25 61  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 35  1  0  0  0  0
- 27 36  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 62  1  0  0  0  0
- 29 64  1  0  0  0  0
- 30 63  1  0  0  0  0
- 31 66  1  0  0  0  0
- 32 67  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 68  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 38  1  0  0  0  0
- 36 69  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 70  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 71  1  0  0  0  0
- 39 40  2  0  0  0  0
- 40 41  1  0  0  0  0
- 41 72  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 73  1  0  0  0  0
- 42 74  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 75  1  0  0  0  0
- 44 76  1  0  0  0  0
- 44 77  1  0  0  0  0
- 45 78  1  0  0  0  0
- 45 79  1  0  0  0  0
- 45 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830579
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-14
-35
-50
-63
-61
-37
-29
-13
-38
-19
-52
-26
-8
-56
-58
-30
-34
-16
-45
-49
-42
-39
-64
-44
-46
-9
-25
-54
-32
-57
-27
-41
-59
-33
-36
-5
-53
-62
-51
-2
-15
-40
-24
-55
-22
-18
-60
-43
-10
-11
-20
-31
-3
-47
-17
-28
-23
-7
-12
-48
-21
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.56
-10 -0.55
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.1
-16 0.1
-17 0.12
-18 -0.14
-19 0.1
-2 -0.36
-20 0.14
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 0.28
-26 0.08
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.54
-34 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.36
-40 0.08
-41 -0.15
-42 0.28
-43 0.28
-44 0.28
-45 0.28
-5 -0.36
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 -0.68
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.68
-70 0.15
-71 0.15
-72 0.15
-8 -0.84
-81 0.4
-82 0.4
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-19
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 8 cation
-1 9 cation
-1 9 donor
-6 1 8 11 12 13 14 rings
-6 15 21 22 26 31 32 rings
-6 16 17 18 24 28 29 rings
-6 19 23 27 30 34 36 rings
-6 35 37 38 39 40 41 rings
-7 9 10 16 17 19 23 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB300000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-198.8919
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-96.458
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17702375334221337160
-10675989 125 18260539044975566152
-11399510 152 15142337189427362258
-11409948 35 10231754483612074689
-11828042 207 17697023001754140232
-11966995 178 18261961752244045662
-12013929 112 13830133871995299169
-12061779 8 18340760551061299078
-12125137 17 18413672404645234057
-12133447 93 16200139985838412779
-13383665 225 17632298956893272455
-15131766 46 18262502793373884246
-15152005 1 9942994160653829048
-15392192 104 16371020580779016862
-15773879 343 18343299296987032768
-15840311 113 18336827498921343446
-16992779 147 18113887261973403146
-19304671 126 18411423938980996830
-19309040 13 18336258059842387886
-20691028 202 18043244855480201140
-21792964 463 18128537063773888314
-21792965 215 17749122105793359145
-23522609 53 18343576322239973819
-3418910 222 18059293167985256585
-3525247 18 17763174045081940080
-4112364 45 18335416846735013886
-4258327 124 18272365369773172015
-474113 269 8718827596057141291
-50742298 180 15647041665392460196
-5911458 16 18342168952067709982
-6204607 403 18412830192166890121
-9962374 69 15141260806299299443
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-870.05
-38.48
-6.3
-2.79
-57.87
-5.25
-0.6
-56.26
--14.11
--19.97
--0.81
-1.51
--1.92
--8.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1894.66
-
-> <PUBCHEM_SHAPE_VOLUME>
-470.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981079.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981079.sdf
deleted file mode 100644
index 904ec9f678bef081c801286e0a971e391b5f0b15..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981079.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-24809834
-  -OEChem-10052115193D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -5.9312    2.3959    0.2622 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0373    0.3395   -2.2337 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5555   -2.5834    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5102    0.3174    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0884    1.2320    0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8467   -4.1123    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4735    0.8911    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5664    3.0546    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6683   -0.3818    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3625   -1.7247    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5636   -0.5587    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9439    0.2914    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0496   -1.8366    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9342   -0.1083    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5893    0.6311   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5317    0.6024    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3201   -2.7944    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9861   -1.0010    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8226    1.2817   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7649    1.2531    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4104    1.5928    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2460   -0.4387   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3662    1.6569    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5906    1.3256    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6283   -2.7499    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0419    0.3441    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8669   -2.0765    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3138    1.5402   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2112    1.4891    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1346   -1.0605   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1395   -4.3483    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4969   -4.8914    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7658    3.6711    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5078    3.4220    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 26  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 22 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24809834
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-84
-42
-67
-81
-50
-48
-80
-15
-10
-37
-75
-6
-72
-83
-78
-46
-4
-56
-73
-54
-76
-65
-8
-29
-70
-52
-74
-3
-77
-82
-11
-79
-45
-31
-53
-7
-28
-22
-69
-2
-41
-68
-26
-63
-61
-47
-5
-13
-12
-19
-58
-36
-66
-43
-24
-71
-9
-14
-32
-30
-16
-55
-49
-38
-21
-44
-35
-62
-59
-17
-27
-60
-23
-25
-51
-20
-34
-57
-18
-64
-33
-40
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.09
-11 -0.2
-12 0.05
-13 -0.15
-14 0.36
-15 0.19
-16 -0.15
-17 0.72
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 0.18
-22 0.16
-23 0.72
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.37
-32 0.37
-33 0.4
-34 0.4
-4 0.03
-5 -0.62
-6 -0.8
-7 -0.62
-8 -0.9
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 8 donor
-4 5 7 8 23 cation
-5 4 9 10 11 13 rings
-6 12 15 16 19 20 21 rings
-6 5 7 14 18 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-017A916A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.113
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10493431 412 18409451367169458365
-11405975 8 18409163342631372242
-11796584 16 13326558640994551365
-12107183 9 18335975356214341266
-12236239 1 17774436071584097509
-12390115 104 18339939189235192435
-12633257 1 18336537258074045664
-12788726 201 18052800718335744847
-12969540 114 18261379023623049381
-13140716 1 18335421274999185666
-13583140 156 16515950515349472628
-14787075 74 18201999941668456643
-14790565 3 18340492153638506081
-15342168 16 18410014312564434749
-17834072 32 18410012139184096440
-17980427 23 17240779388780953535
-18186145 218 18410856556030592086
-19784866 140 11023823946947062405
-200 152 9943519700291082544
-204376 136 18410013195946621867
-20645477 56 18260548913802908558
-21033648 144 18339348765062314020
-21033648 29 18187631480245456188
-21033650 10 16915688928832662600
-21049683 118 18266154241187438147
-21236236 1 18411981395070430731
-21307412 95 17915204346676967758
-21756936 100 18272929423068451617
-22079108 93 18413390934522133657
-22182937 141 18339927124719556872
-22224240 67 18261680286226132089
-22950370 63 9007049175952222513
-23227448 37 18411139181457365948
-23558518 356 18044096984769681546
-23559900 14 18344148082168078474
-23845131 108 18261395503898347987
-335352 9 18339364068230944238
-350125 39 18266745873006236225
-4214541 1 18338517542829559242
-4340502 62 18339653235441074435
-469060 322 16660918993395066319
-474 4 18271526390423117425
-5104073 3 18262230132112923560
-59755656 520 18409728439335471727
-621550 34 17898292706594662813
-633830 44 18058174921060755663
-8272917 22 17981327790433054945
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.15
-11.63
-3.3
-1.03
-4.25
-2.55
-0.23
--10.7
--0.54
--0.26
--0.19
--1.23
--0.25
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-961.504
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981107.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981107.sdf
deleted file mode 100644
index c9e856c6445f5f64b626cd2b49e6755135c71e0e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981107.sdf
+++ /dev/null
@@ -1,162 +0,0 @@
-2765796
-  -OEChem-10052115193D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-    2.3819   -1.6283    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8209    0.0581   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9574   -1.2803    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0278    1.8568   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4219    1.8894    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5225    0.4634   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2936    0.7715   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2406   -0.6780   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6843   -0.6202   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6941   -1.7235    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9996    0.8910   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0569    2.1948   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6439    2.5394    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8686    2.8666    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4114    1.7746    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2792    0.7840    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4296    0.9366   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5164   -2.7877    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8338    1.7225   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8522    0.2991   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1776    1.2598    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2765796
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-11
-1 -0.57
-10 0.14
-11 0.26
-18 0.15
-2 0.31
-3 -0.71
-4 0.18
-6 -0.33
-7 0.06
-8 -0.09
-9 0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 1 acceptor
-1 3 acceptor
-5 2 3 6 8 10 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-002A33E400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-11.4121
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.381
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12524768 44 18413112740373065822
-13380535 21 18264222441990706189
-16945 1 18122062275825592751
-18185500 45 18410857698048865566
-193761 8 18266740375226635463
-19973954 147 18338518663346453601
-21040471 1 18337672043514096484
-21501502 16 18337668727799175079
-23402655 69 18341600500614825325
-23552423 10 18262521527641134966
-23559900 14 18270696376269482580
-241688 4 18194403286366039480
-2748010 2 18410294739299761983
-5084963 1 18058161717983186547
-528886 8 18411415115852314160
-53812653 166 18341894146895817280
-63268167 104 18412268319769595233
-66348 1 18411420647844076788
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-210.54
-3.47
-2.11
-0.61
-0.97
-0.09
-0
-0.19
-0.05
--0.41
--0.09
--0.04
-0.05
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-448.855
-
-> <PUBCHEM_SHAPE_VOLUME>
-118.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981133.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981133.sdf
deleted file mode 100644
index 98c348cdf8599bea3aba3ed191b53dfcecf86174..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981133.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-22607455
-  -OEChem-10052120433D
-
- 52 56  0     1  0  0  0  0  0999 V2000
-    2.3917    1.8436   -0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7780   -2.0859    1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0822    1.6654   -2.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5977    3.3018    1.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4315   -1.1022   -0.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0946   -0.3633   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6900    1.0211   -1.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7105   -1.1523   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5035   -1.8808   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7289    1.9498   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5712   -2.4569    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4734   -1.2974    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3563   -2.1062   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5449   -3.2502    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3218   -2.8976   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4169   -3.4598    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3860    2.1037   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8619    1.7636    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1584    1.1290    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1504    1.4782   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9061    0.1300   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6495    0.7464   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6679   -0.0987    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9140    0.9012    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5574    2.9991    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1640    0.2901    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5900    2.6746    1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4260   -0.2651   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9121   -0.7137    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6743   -0.8676   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8340   -0.9570   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2302   -0.2564   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6042    0.9116   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0595    2.9942   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7695    1.6581    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4491   -0.9160    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1029   -2.3573    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2633   -1.6759   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5439    2.5525   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7690    1.0865   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6179   -3.6879    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5662   -3.0731   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3990   -4.0704    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0221    0.7582   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0892    0.9403   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5575    1.1582    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4796    3.5486    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7386    0.1140    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3276    2.9783    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8758   -0.1100   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5492   -0.9188    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1109   -1.1878   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 39  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 29  2  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607455
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-30
-65
-82
-53
-67
-9
-96
-5
-77
-14
-13
-89
-73
-69
-71
-93
-58
-16
-59
-15
-35
-52
-29
-18
-99
-44
-79
-11
-95
-37
-98
-94
-6
-81
-90
-50
-12
-4
-62
-21
-84
-49
-72
-23
-66
-41
-48
-60
-3
-19
-17
-46
-56
-47
-57
-97
-88
-24
-83
-20
-22
-32
-51
-61
-39
-75
-63
-64
-68
-31
-40
-25
-33
-92
-26
-34
-28
-54
-43
-78
-85
-36
-74
-91
-45
-87
-10
-8
-70
-55
-2
-42
-80
-27
-86
-76
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 0.28
-11 -0.15
-12 -0.3
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-2 0.03
-20 -0.15
-22 -0.15
-24 -0.15
-25 0.16
-26 -0.15
-27 0.16
-28 -0.15
-29 0.16
-3 -0.99
-30 0.16
-36 0.15
-37 0.27
-38 0.15
-39 0.36
-4 -0.62
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-6 0.18
-7 0.27
-8 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 2 8 9 11 12 rings
-6 19 21 22 23 24 26 rings
-6 4 17 18 20 25 27 rings
-6 5 21 23 28 29 30 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0158F65F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6925
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.016
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 11387518337979382806
-10940486 97 17116930119544875142
-1100329 8 18339636836676202850
-11069576 57 18262801761726264358
-11135609 187 18269555107957005809
-11513181 2 17913224069794015574
-12156800 1 17837186531715848306
-12166972 35 17969214543338544794
-12553582 1 18202284663028604125
-12788726 201 18201452332742533536
-1361 2 17968663851047759324
-14747281 78 16951956268841225837
-14787075 74 18411427201890389119
-14931854 50 18339654399013436380
-15001296 14 17915728972298907447
-17134984 74 18263077872315046455
-17138139 8 18200031879625061140
-17492 54 18335430092498063086
-19026451 147 18340475703654844763
-19319366 153 18334569161946166662
-20028762 73 18271807870154641126
-20764821 26 18335990873308929907
-20775530 9 17756428158285582562
-208703 8 18060419118861760623
-21421861 104 18052001150106908233
-21703447 108 17845639474021315385
-235170 7 17385725794166699317
-392239 28 18128796600516307626
-397830 11 10375306817014931685
-404807 78 17461734071291964939
-4098825 35 18041274380103392437
-4409770 3 16109205228265299073
-4573279 79 15650951412322807474
-46194498 28 16806467966060840901
-463206 1 18342453785756299531
-484989 97 18189629395936476922
-6287921 2 17771073687305802662
-6669772 16 18124583438977461136
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-591.59
-12.31
-4.07
-2.04
-12.34
-0.59
--0.32
-2.68
--5.76
--3.97
-1.88
-0.11
--0.22
--2.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1323.067
-
-> <PUBCHEM_SHAPE_VOLUME>
-313
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981215.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981215.sdf
deleted file mode 100644
index c3febd3c1670c62966bd6c4bd34080af9d9f45b1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981215.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-49830689
-  -OEChem-10052120433D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    7.7021    0.2550    0.0922 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2653    1.4813   -0.9845 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2281    1.4234    1.1832 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2342   -1.4198    0.8766 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0308   -2.5410   -0.5460 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5655   -0.3553   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7951    1.2845    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1556   -0.0095   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1263    2.9334   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9012   -1.0508   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1363   -0.2418    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5281    0.5996   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1723    0.9527   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4847    1.6363   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9379   -0.7438   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8315    1.2849   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7999    2.2885   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2391   -0.0506   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2915   -1.0665   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8072    3.2318    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2434    0.1894   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2942   -1.2984   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4577   -0.5273    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7087   -2.6202   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9736   -1.8130    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0757   -2.8739   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3918    0.6355    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9686   -1.5845    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2418   -1.5759   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5892    2.0672   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2048    2.6756    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4379   -0.9817   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5632   -2.1159   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5779    4.2920    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3107   -1.8781   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0039   -3.4444   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0398   -2.0103    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4406   -3.8964   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3452   -1.9135    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 28 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830689
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-59
-55
-64
-28
-26
-53
-74
-46
-12
-7
-42
-57
-70
-45
-25
-36
-73
-27
-78
-68
-60
-18
-23
-11
-35
-38
-40
-13
-39
-75
-48
-16
-10
-67
-63
-22
-56
-37
-2
-33
-20
-66
-65
-43
-62
-61
-15
-9
-47
-5
-51
-76
-50
-29
-69
-32
-4
-72
-14
-77
-54
-3
-34
-71
-49
-44
-58
-52
-17
-8
-41
-6
-19
-21
-31
-24
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.34
-10 -0.55
-11 -0.62
-13 0.12
-14 0.31
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.34
-20 0.16
-21 0.69
-22 0.43
-23 0.17
-24 -0.15
-25 -0.15
-26 -0.15
-27 1.16
-28 0.96
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-4 -0.34
-5 -0.34
-6 -0.36
-7 -0.57
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 10 donor
-1 11 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 11 22 23 24 25 26 rings
-6 12 14 15 16 18 19 rings
-6 9 12 13 14 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.058
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410293645233257157
-10595046 47 18336548222909267946
-10835480 77 18337664201067844828
-10939801 23 18341893039036926062
-11524674 6 16272203090002735039
-11724838 91 18259984877918989476
-12107183 9 17328864297302152952
-12166972 35 17821733844943658229
-12516196 113 18412825789539711097
-12760667 363 18408608063663829075
-13073987 5 18340204090312967944
-1361 4 18411138008995344438
-13685833 64 18410013239038765051
-14251732 16 18412261722836757476
-14251764 18 18202285814464909299
-14394314 77 18337395938096105057
-14461889 52 18409162230166569946
-14904525 67 15841262675849629816
-15196674 1 18339079268648696908
-15510800 12 17968104183176949643
-15728490 51 18412260674960092414
-15927050 60 17623005012268079892
-16087824 20 18265332812810777877
-17492 89 18195526983240041294
-17844677 252 18268153059296395572
-18335252 98 18411140238288423938
-18608769 82 18341046406150706010
-21049683 271 18340208587054991664
-21130935 74 18342177713353023482
-21197605 99 18412263930978189502
-21223535 225 15357969028799528111
-21267235 1 18409171022001079713
-21315763 28 18336827499074167850
-21774942 28 12902089965210115647
-22149856 69 18130232562211507546
-23424782 7 18410576184607502746
-23522609 53 18125190227435803937
-23559900 14 18411408514841716201
-24771750 20 17972327484032132636
-3004659 81 18040432209466341059
-335352 9 18410568480427937989
-335507 130 18272929423733356558
-3383291 50 18041003973010010523
-34797466 226 17632581561325250684
-394071 54 15553861374879287218
-4073 2 18186810154044665418
-4214541 1 18267021644261330196
-4325135 7 18409730660455594796
-4461854 278 18059021686891684615
-497634 4 18337391513435894820
-5104073 3 18199180699001523160
-59682541 35 18341606053996645352
-999808 66 18186812392039306739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.2
-22.03
-3.11
-0.68
-1.87
-0.4
-0.03
--10.51
-1.46
--1.05
--0.03
-0.09
-0.03
-0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1113.318
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981410.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981410.sdf
deleted file mode 100644
index fb857afa20dc003cf5ee8d9ad5b4326f83ceef3d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981410.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-49830593
-  -OEChem-10052120433D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-   -8.8772   -1.8005    1.2353 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0386   -0.4493   -0.0107 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0714    0.2866    1.7922 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5836    0.6096   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6624    2.1174    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6349   -0.1978    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2896    0.5395   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7186    0.1220    0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6569   -2.6056   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8602   -1.7915   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9975    0.0072    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3601    2.1828   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3561    2.6743    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8684    0.8203    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4026    0.6376    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0266   -0.2385    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9622    0.7955    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5351    0.8455   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8961    0.2581    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5565   -1.5074   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3449    0.2948    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1615    0.6742   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5224    0.0868    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6646   -0.7299   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2777    0.0495   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7547    0.2809   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6745   -0.2092   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4127   -0.2535    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0947   -3.9387   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4042    0.3969   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8011    0.1381   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6661    0.4411   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8880   -0.5366    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5152    2.8790   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7893    2.1165   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0333    2.4390    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4341    3.7652    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4535    2.7515    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9188    1.1373   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5611    0.0959    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4424    0.8532   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1415   -0.2087    2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0115   -0.1552    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7177   -2.4537    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7244   -0.9056   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9867   -0.2539    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3179   -0.5249    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2344   -4.6151   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6022   -4.0215   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7707   -4.2869    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5765    0.6445   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7745    0.1779   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7660    0.7112   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 20  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 30  2  0  0  0  0
- 27 28  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830593
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-33
-17
-21
-32
-38
-12
-5
-15
-41
-34
-16
-14
-11
-8
-30
-28
-23
-2
-31
-13
-18
-39
-26
-3
-22
-10
-29
-40
-4
-19
-9
-6
-35
-27
-25
-37
-7
-20
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.34
-10 -0.62
-11 -0.55
-12 0.06
-13 0.37
-14 0.3
-15 0.09
-16 0.18
-17 0.41
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.41
-21 0.12
-22 -0.15
-23 -0.15
-24 0.47
-25 0.12
-26 0.69
-27 -0.14
-28 -0.15
-29 0.37
-3 -0.34
-30 -0.15
-31 -0.15
-32 -0.15
-33 1.16
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.4
-45 0.15
-46 0.37
-47 0.15
-5 -0.87
-51 0.15
-52 0.15
-53 0.15
-6 -0.63
-7 -0.62
-8 -0.55
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 7 10 24 cation
-3 9 10 20 cation
-6 15 18 19 21 22 23 rings
-6 25 27 28 30 31 32 rings
-6 7 10 16 17 20 24 rings
-7 5 6 12 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-60
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.1286
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.183
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10066227 49 18339359673641110942
-10299344 5 17775282772424695501
-10951579 204 17314228852633457844
-11135926 11 16343698808156366533
-12082328 90 18411418389551356013
-12089408 11 16845290570375288437
-12133447 93 16878218659083997279
-12144603 126 17489586796883128120
-13533116 47 18201716241972383746
-13617811 41 16008750191556364142
-14118638 360 16370713808966580913
-14251764 18 17489586766190369268
-14251764 46 17561084717542261508
-14294032 229 15503205666552802708
-14344974 52 16660652886343603588
-150020 25 18040432183664992799
-15183329 4 18413100654646155790
-15328684 2 16844738516680558106
-15419008 47 17822281396886410165
-15461852 350 15791733010345483841
-15510794 2 18113900476532536691
-15849732 13 18040150729720026935
-1818759 1 17989210334667764166
-19301679 30 17488753242720652046
-19315958 150 18337390543485039324
-20105231 36 18040714761979229003
-20771845 140 16271922671815215566
-21267235 1 17676207979249590421
-21792934 111 12031788058845755266
-22224240 67 10664100060303044572
-22956985 138 16054372120469970948
-232437 2 18343021112777293443
-23576562 1 14996868613231327159
-249057 3 18408321120687049580
-2835820 82 18199189490927217718
-335352 9 15864073186733762460
-3633792 109 18410571756480357576
-439807 62 17989205954128033424
-44389302 135 16343703185076428446
-45377200 153 18261955267218469435
-5219985 9 17131830971279907777
-5283156 175 17847063285585824080
-57828716 16 17417535709361711674
-6126387 218 10952056654655444515
-636775 8 15357707418684812553
-636783 117 17679291980865527234
-67123 10 16443063911061145189
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.57
-34.79
-2.18
-1.34
-43.46
-1.63
--0.12
-10.36
-0.34
--7.46
--0.15
-3.01
--0.11
-1.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1343.791
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981492.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981492.sdf
deleted file mode 100644
index df1fc7228781c5659f245706e61c2d8eaa89f532..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981492.sdf
+++ /dev/null
@@ -1,197 +0,0 @@
-49830864
-  -OEChem-10052120433D
-
- 23 24  0     0  0  0  0  0  0999 V2000
-    2.9135    0.0446   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6754    1.9853    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7265    0.2619   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7426   -1.9748   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6166   -2.3375   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5859   -0.1356    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4992   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5483   -1.5100   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2633    1.5463   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9155   -0.7300    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5981    1.6947   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4416    0.5100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7217    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1254    0.8069    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6098    2.4064   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5544   -1.6060    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0657    2.6718   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5162    0.6566    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5760   -2.0054    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5126   -3.3474   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9669    0.1092   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1795    1.4262    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1794    1.4269   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830864
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.43
-10 -0.11
-11 -0.15
-12 -0.15
-13 0.81
-14 0.28
-15 0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.4
-2 -0.57
-20 0.4
-3 0.33
-4 -0.57
-5 -0.88
-6 -0.24
-7 0.14
-8 0.31
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 5 cation
-1 5 donor
-3 3 4 7 cation
-5 3 4 6 7 8 rings
-6 3 7 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BD000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.0441
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.563
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18337670802400559701
-10967382 1 18410575063214635685
-11132069 177 18410288137914169320
-12346645 44 18410856551144878568
-13140716 1 18122066665303197227
-13380535 21 18338808814125538115
-13380535 76 18409446985754424082
-14144814 61 18409446973011706792
-14325111 11 18410573963750669056
-14614273 12 18261105253854675293
-14897335 6 18411413982028414223
-15219456 202 18336268925338564555
-15536298 74 18271243807724977254
-15775835 57 18411423886286438705
-16945 1 18410856589868220871
-193761 8 17906170655119217573
-19973954 147 18338799988231391497
-20510252 161 18271810188977486352
-20645476 183 17679319704308521190
-21501502 16 18339638919798229027
-21524375 3 18409447007265962926
-2334 1 17834394905424914917
-23402539 116 18270953648128962293
-23402655 69 18269823239160892029
-23463225 33 18334289825988964354
-23552423 10 18264487295882071579
-23559900 14 18054509106872364846
-2748010 2 18194121819847225543
-305870 269 18261670372413094490
-43471831 8 18334852818570786114
-528886 8 18411131454752976689
-53812653 166 18342454833390748688
-54173680 148 18048599510238600506
-63268167 104 18339645512472795321
-6333449 129 18412261770165845781
-7364860 26 18270118985512138566
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-261.43
-5.49
-2.18
-0.58
-2.26
-0.49
-0
--1.92
-0
-0.16
-0
--0.04
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-568.133
-
-> <PUBCHEM_SHAPE_VOLUME>
-144.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981511.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981511.sdf
deleted file mode 100644
index 3864a9fe75510948b79a07ac394c76f1388753e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981511.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-49830573
-  -OEChem-10052120433D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    2.3084    3.2793   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5018   -0.9693    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4257    1.3561   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8565   -0.6491    0.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5885    0.0847    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8911    1.4397   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8189    0.6322    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8932   -1.0608    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7802   -0.2915    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7744    0.0058   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1803    2.3673   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2419    2.0496   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5157    1.9717   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1953    0.1953    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4408   -2.3628    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1661   -0.2432   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5538   -1.0622   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1660    1.0313    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8143   -2.5992    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6833   -1.5308    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8857   -1.4337   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4704    0.5662    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3067   -2.7765   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9993   -1.3498    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0520   -1.8765    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0024    3.4345   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2751    2.7430   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2298    1.9768   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7775   -3.2220    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8719    0.5812   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8453   -1.7444   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9504    2.0116    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1953   -3.6112    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7567   -1.6920    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2639    1.1765    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0884   -2.8729   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3821   -2.9283   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7809   -3.5664   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 21  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830573
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.12
-11 -0.15
-12 0.54
-13 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 0.17
-22 0.16
-23 0.14
-24 0.15
-25 0.4
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.62
-5 0.1
-6 0.09
-8 0.1
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-6 4 14 17 18 21 22 rings
-6 5 6 7 9 11 13 rings
-6 8 10 15 16 19 20 rings
-7 2 3 5 6 8 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AAD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.2524
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.684
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18337108956696500752
-10595046 47 18269275823724248245
-10622 236 17842819273998784679
-11045515 52 18114462258255340900
-11578080 2 17058351820988409818
-12107183 9 18269283357297677425
-12236239 1 18131072640624224841
-12403259 226 18336540547523947340
-12422481 6 17274822419901776198
-12596602 18 17632859741550310306
-12839892 36 17704072902142226175
-13167823 11 18341895233833571511
-13533116 47 18341050821503608889
-13544653 18 18261399922622479917
-13685833 64 18261398845261104123
-138480 1 18409449215344104372
-13862211 1 18334856083162454522
-13911852 28 18264767662673083730
-13955234 65 18196654205680300448
-14341114 176 18341898458847452792
-14767858 380 18187380822301990862
-14955137 171 17775288240334749204
-15196674 1 18410855464428423329
-15250474 111 18199743803505831751
-15352361 1 18409729534630993402
-15927050 60 17909831273758826724
-17492 89 18266740380228991251
-17844677 252 18411706473992092433
-17857418 61 18411980265135030487
-1813 80 17676206866278106516
-18222031 100 18408880716165511314
-19141452 34 18341615872075605505
-200 152 18342175553073715481
-20028762 73 18343579650871738374
-20281475 54 18412824707387469381
-20645477 70 18188204411517789016
-21267235 1 18410019809879662034
-221490 88 18262524800332400562
-22393880 68 17967798449992607959
-22950370 63 18411420591956760899
-23402539 116 18410571751958595247
-23522609 53 18121533247778031428
-23559900 14 18410847768285080441
-23622692 118 18200586012628113903
-25147074 1 18339380590152973865
-2838139 119 7997678792776384546
-3004659 81 18187080654625254994
-314194 84 18335145275762905522
-335352 9 18338234865499623237
-3421961 26 18411135853253629648
-350125 39 18411140212202498680
-4015057 19 18261675986504965433
-4073 2 18115312305508250675
-4214541 1 18411982438752550593
-46194498 28 17313104206424327668
-463206 1 18336548308276442154
-465052 167 18342462534393873478
-5104073 3 18130232657217694337
-559249 180 18412824660670291351
-67856867 119 18342738571826020657
-7495541 125 17989201564381189730
-7970288 3 18337667491229356938
-9709674 26 18261678168073947603
-9981440 41 17473540729729215304
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.52
-13.87
-3.08
-0.7
-4.95
-0.27
-0
--9.53
--0.64
--1.18
-0.42
-0.34
--0.06
--1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.579
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981671.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981671.sdf
deleted file mode 100644
index eed270157ad5e6e62bbcce863b2b0788fe748792..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981671.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-49830721
-  -OEChem-10052120433D
-
- 29 30  0     0  0  0  0  0  0999 V2000
-    3.8820   -0.1154    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2247    0.5237   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5069   -1.4207    0.3223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5215    0.7857    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9986    2.4850    0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7893   -1.0261    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7728    0.3550    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2116   -0.3036    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6389   -0.3883    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9529    1.0865   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9274   -1.7370   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1078    0.3938   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0930   -0.9930   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5866    0.0658   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8776    0.2752   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2488    0.0131   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1588   -2.3700    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9039   -1.4183    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8218    0.2467    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9135   -2.8133   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0364    0.9336   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0045   -1.5049   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1507    2.9650    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6967    3.0071   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7690    1.3421   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7511   -0.3056   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3836    0.5733    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3660   -1.0471    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0357    0.3011   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830721
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-63
-11
-56
-28
-14
-38
-19
-61
-13
-29
-10
-3
-54
-6
-37
-62
-26
-7
-12
-34
-18
-5
-15
-44
-33
-39
-22
-21
-40
-52
-16
-8
-51
-43
-9
-17
-59
-23
-45
-48
-58
-20
-31
-60
-50
-57
-55
-4
-36
-46
-49
-2
-53
-24
-47
-25
-30
-35
-41
-32
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.43
-10 0.1
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.66
-15 0.28
-17 0.27
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.4
-24 0.4
-3 0.03
-4 -0.57
-5 -0.9
-6 -0.15
-7 0.23
-8 0.01
-9 0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 5 cation
-1 5 donor
-3 3 4 8 cation
-5 3 4 6 7 8 rings
-6 6 7 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-27.4914
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.627
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10680689 15 18412268354097581194
-11315181 36 18186804712415721584
-11401426 45 18187363246915870324
-12119455 92 14707203331502816810
-12186901 62 18272368659590877127
-12236239 1 17967529069316716194
-12251169 10 9439406839055170603
-12390115 104 17986403196173803265
-12507557 5 16298392387054715709
-13288520 33 18272652367565687206
-16945 1 18341598327313673003
-17834072 33 18409168848700239820
-17870717 6 18130519577669773006
-1813 80 13829864551348957416
-19433438 38 17846501430579856206
-19489759 90 18413951685410016760
-200 152 14836405817812306818
-20279233 1 17346605183335168518
-20300324 65 18411138056239146741
-20325693 3 18342459240248629895
-20645476 183 18113613521325736443
-20645477 56 18341896251656587105
-20645477 70 16916515753165845502
-20871999 31 18343580733292335905
-21267235 1 18339081601095825259
-21426921 1 18413107269022392053
-22094290 60 18342737433807016371
-2297311 6 18272656770186571471
-23175994 123 16630528452941950264
-23402539 116 18411978061927519204
-23402655 69 18187077317493779364
-23557571 272 18131356297397121808
-23559900 14 18272362118392998672
-26918003 58 14620797123607489167
-2748010 2 17980742047088265411
-34797466 226 17845668065961015060
-4214541 1 18412545397000468368
-474 4 17240769501360055588
-559249 180 18338513033140694474
-573450 72 18335972095906707058
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-302.59
-10.86
-1.52
-0.85
-15.89
-0.41
--0.02
-0.58
--2.36
--2.23
-0.01
-0.28
--0.02
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-644.105
-
-> <PUBCHEM_SHAPE_VOLUME>
-171.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981720.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981720.sdf
deleted file mode 100644
index bf34a359ac928bd5664e7566bd28adeb0a9ae5fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981720.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-24772168
-  -OEChem-10052120433D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-    1.2572   -1.6379   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2191    0.1801   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9320   -1.7440    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0546    0.5606   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9689   -0.8662   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6080    1.4098    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6656    0.3063   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4766   -0.4354   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8877   -0.3982    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6565    1.7115   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5189   -1.8222   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0686    0.3389    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8525    2.4235    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0599    1.7360    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7617   -2.4225    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0569   -0.4274   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4581    0.3811   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2632    1.4990   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3137   -0.9554    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1188    0.1624    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7446    2.2991   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6752   -2.4917   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1990    1.1927   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0277   -0.1759    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8426    3.5092   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8587   -3.5034    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9979    2.2835    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7389    1.5273   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8655    2.5074   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7249   -1.9573    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1993    0.0898    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 11  2  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 26  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24772168
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-15
-21
-10
-17
-12
-9
-22
-11
-18
-5
-16
-23
-2
-14
-7
-8
-3
-20
-19
-4
-13
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.16
-16 0.69
-17 0.43
-18 0.16
-19 0.16
-2 -0.55
-20 0.16
-21 0.15
-22 0.15
-23 0.37
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-8 0.12
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-6 3 7 8 9 11 15 rings
-6 5 6 17 18 19 20 rings
-6 7 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-0179FE4800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.0202
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18409167709943153385
-10411042 1 17978229684726586595
-10595046 47 18335983181327982958
-11315181 36 18113617927776942108
-11405975 8 18408318891651757642
-11595378 159 17023453158313121404
-12107183 9 17903349308709457082
-12236239 1 17966969426229545938
-12390115 104 18200608982018455721
-12403259 415 18060414759358977320
-12616971 3 16950285130808776092
-13073987 5 18334855043775055282
-13167823 11 18408038533345821482
-13785724 45 17834110845791567834
-14341114 176 18409735062322605044
-14508225 48 18125424557573728391
-15042514 8 18264775544455277027
-15183329 4 18410856525855109730
-15196674 1 18410575097922520676
-15250474 111 18336249211455552858
-15501527 16 18411984641791094761
-17844677 252 18338524139704270472
-1813 80 16660368047874900014
-19489759 90 18342455945729093505
-20281389 69 18334011683453642848
-20645477 56 18410013208884128237
-20645477 70 16916798327506413022
-21033648 29 17845922022607182096
-21065198 57 18411699932746052202
-21236236 1 18413388757031866631
-21267235 1 18336552715550944403
-21279426 13 18341052896241714902
-23402539 116 18413384350015457173
-23536379 177 18408885127276207362
-23559900 14 18343577469228103952
-245318 6 16593666420043083460
-300161 21 18412539921085704762
-3004659 81 18409169875498298554
-34797466 226 17775013426773492420
-3545911 37 18411983541920699245
-4073 2 18113904905419454506
-4214541 1 18410573989673434148
-441001 317 18412544310252403769
-5104073 3 18408038520376180042
-5283173 99 18413107238694325448
-542803 24 18410291415358987164
-559249 180 18410007702699527850
-59755656 215 18341619153557441566
-59755656 520 17022904549154944146
-6327066 14 18117551835139026189
-633830 44 17749110023892319986
-77779 3 18410293635983725198
-90127 26 18335149704274705034
-9965369 4 18336542716597826834
-9981440 41 18334862705965478875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-380.82
-14.43
-2.3
-0.59
-15.47
-0.14
-0
--4.46
--0.01
--2.38
-0
--0.04
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-838.163
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981725.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981725.sdf
deleted file mode 100644
index bd46bb51e153bead308459f23ca67a8d4ad35da7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981725.sdf
+++ /dev/null
@@ -1,490 +0,0 @@
-49830406
-  -OEChem-10052120433D
-
- 79 85  0     0  0  0  0  0  0999 V2000
-    2.1783   -1.0397    1.1619 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0561   -4.8293    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6225    2.3015    0.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2473    1.4694   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4827    0.3267   -3.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9090    2.4231    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0770    1.1580    2.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1039    0.7212   -1.5654 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7339    0.0098   -3.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0986   -2.8518    0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5309    1.6599    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6962    1.7472   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1847    1.8910    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3893    1.9823   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8945    2.1195    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0653    1.1837   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8496    2.7290    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8830    1.8428   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0692    0.2398   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7047    1.5584   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8908   -0.0447   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7085    0.6146   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6906    1.1292    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7991    0.3743    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8396    0.3539   -2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4127    0.7363   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1402    2.3892    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6485   -1.0480    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9153    3.5935   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3949    3.6353    2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4261    0.4060   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4464   -1.6441    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7040   -1.8371    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1560    4.7630    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4023    4.7715    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2997   -3.0292    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0235    0.0469   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5574   -3.2222    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3552   -3.8183    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0469   -3.6512    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4441   -3.1904    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4613   -2.2603    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7507   -4.4570   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7851   -2.5968    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0747   -4.7936   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0918   -3.8635   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4254    2.0747    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7113    0.5812    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5084    2.2282   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9133    0.6708   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9195    2.9546    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4215    1.3204    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4734    1.4964   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2470    3.0553   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6872    2.6272    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1740    1.0607    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8672    2.7978    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2775    2.1200    3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4361    3.7433    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8485    2.5995   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9764   -0.2960   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1803    2.1276   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9059   -0.7861   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3414   -0.0854   -4.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7244    3.5294   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5800    3.6540    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4729    0.4225   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6471   -1.0101    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6483   -1.3890    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1714    5.7012   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5939    5.7288    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7487   -0.2293   -4.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3790   -3.8365    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2612   -4.8987    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0004   -1.9184    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0204   -5.2284   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5764   -1.8716    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3148   -5.7791   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1225   -4.1250   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 42  1  0  0  0  0
-  2 40  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 64  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 25  2  0  0  0  0
-  9 37  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 75  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 49  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 51  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 53  1  0  0  0  0
- 14 54  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 55  1  0  0  0  0
- 15 56  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 57  1  0  0  0  0
- 17 58  1  0  0  0  0
- 17 59  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 60  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 61  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 62  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 63  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 33  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 65  1  0  0  0  0
- 30 35  2  0  0  0  0
- 30 66  1  0  0  0  0
- 31 37  2  0  0  0  0
- 31 67  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 68  1  0  0  0  0
- 33 38  2  0  0  0  0
- 33 69  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 70  1  0  0  0  0
- 35 71  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 40  1  0  0  0  0
- 37 72  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 73  1  0  0  0  0
- 39 74  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 43  2  0  0  0  0
- 42 44  2  0  0  0  0
- 43 45  1  0  0  0  0
- 43 76  1  0  0  0  0
- 44 46  1  0  0  0  0
- 44 77  1  0  0  0  0
- 45 46  2  0  0  0  0
- 45 78  1  0  0  0  0
- 46 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830406
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-80
-101
-15
-114
-87
-43
-12
-41
-36
-144
-112
-132
-133
-74
-138
-48
-81
-102
-123
-54
-111
-116
-2
-20
-39
-100
-141
-127
-106
-11
-119
-50
-88
-34
-69
-45
-24
-42
-8
-124
-122
-5
-105
-35
-86
-60
-52
-92
-94
-139
-83
-17
-68
-4
-55
-109
-135
-49
-66
-93
-91
-25
-57
-130
-85
-9
-89
-40
-59
-71
-95
-3
-72
-58
-97
-96
-98
-145
-120
-134
-136
-56
-6
-46
-107
-30
-79
-37
-22
-115
-47
-128
-70
-82
-121
-103
-142
-117
-64
-44
-65
-26
-76
-129
-73
-75
-125
-33
-118
-31
-14
-108
-23
-104
-53
-62
-13
-110
-18
-7
-51
-78
-29
-143
-126
-131
-77
-19
-137
-140
-38
-21
-27
-99
-61
-90
-84
-10
-113
-32
-67
-16
-63
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-65
-1 -0.19
-10 -0.55
-11 0.27
-12 0.27
-13 0.37
-14 0.37
-15 0.27
-16 0.1
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.1
-23 -0.2
-24 0.17
-25 0.72
-26 0.36
-27 0.14
-28 0.05
-29 -0.18
-3 -0.81
-30 -0.11
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.09
-37 0.16
-38 -0.15
-39 -0.15
-4 -0.84
-40 0.54
-41 0.12
-42 0.19
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-5 -0.6
-6 0.33
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.4
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.57
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.37
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 8 acceptor
-3 6 7 27 cation
-4 5 8 9 25 cation
-5 6 7 23 24 27 rings
-6 16 18 19 20 21 22 rings
-6 28 32 33 36 38 39 rings
-6 3 4 11 12 13 14 rings
-6 41 42 43 44 45 46 rings
-6 6 27 29 30 34 35 rings
-6 8 9 25 26 31 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.8196
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.245
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10930396 42 18272090565207453969
-11513181 2 18341629100291138975
-12422481 6 17821719555846082426
-13947947 63 18270673148384998840
-14040221 222 18267006281474478280
-14395042 24 17827093002469024779
-14415360 78 17898568671028047589
-15722582 15 18117547441497478674
-19304152 47 18060145378757652780
-19309040 13 18059017176932313049
-21133410 90 17763450013630041063
-21987440 362 18411709755684671286
-4112364 45 18055079757417304881
-56638632 10 17470734308615422965
-581034 39 18116162245450982814
-9961470 85 18265339395655284209
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-893.67
-15.7
-7.09
-3.4
-24.79
-4.24
-2.4
--15.7
--9.96
--2.12
--4.54
--1.9
--1.74
-1.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1981.211
-
-> <PUBCHEM_SHAPE_VOLUME>
-478.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981744.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981744.sdf
deleted file mode 100644
index 22933b0dfdd13d844e4def72118d75770b7f8ee8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981744.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830680
-  -OEChem-10052115193D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -7.6743    1.5042    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.7829   -0.7828    0.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2047   -1.8144    1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2066   -1.8144   -1.0842 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7983   -1.1606   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0000    0.3395   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2739   -2.2620    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1582    1.1501   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2921    0.1010   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4251   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1156   -0.5060   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4890   -0.9329    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6862    1.3740   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8909   -1.8751   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7897   -0.4363    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9968    1.8429   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0495    0.9364    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9951   -2.7030   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3691   -0.0113   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5699    1.2438   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6369    0.2405   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1260    2.5130    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2898    1.4625   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5127    2.6156    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4389   -1.0180    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9040    2.1259   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1749    1.3372    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9342   -2.3700   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6225   -1.1386    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1805    2.9140   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8826   -3.7824   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6613    2.0373    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5151    3.4097    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3712    1.5420    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9869    3.5925    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830680
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-18
-17
-20
-13
-11
-21
-4
-10
-7
-5
-26
-8
-14
-9
-25
-15
-3
-19
-12
-2
-24
-16
-22
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.18
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 15 16 17 rings
-6 7 10 11 12 14 18 rings
-6 9 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.0254
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18193838364848523308
-10835480 77 18271239529674228848
-11315181 36 17561366201398849601
-11405975 8 18410011065494942184
-11524674 6 17561361786241437855
-11719270 70 17846779585330894398
-11796584 16 18343022207482588822
-12107183 9 18265048037937213344
-12166972 35 18335706061164053349
-12236239 1 18260547848793482721
-13073987 5 18337390564258106522
-13167372 99 18342178843124594553
-13167823 11 18337951298298774162
-13533116 47 18059857255703609840
-13785724 45 18124880045709868534
-14341114 176 18408889567924621293
-14904525 67 15502371240158667629
-14933364 13 18408325501100380973
-15183329 4 18413111640850810560
-15196674 1 18410856606894985824
-15250474 111 18269260430435489270
-15419008 42 17984700021837504196
-15927050 60 18407757045827932203
-17844677 252 18410300249895880896
-1813 80 16877657998084588916
-18335252 114 18411972547527699477
-19611394 137 17969518164073294249
-20281389 69 18334012787787778117
-21033648 29 17988069127318169760
-21065198 57 18267021837297319256
-21236236 1 18341049726998981343
-21279426 13 18411702075502177463
-21315764 268 18336823182242028845
-21859007 373 17896029945935164341
-23536379 177 18410574002373745937
-23559900 14 18343015605579310809
-23569943 247 17314496050695927402
-249057 3 18410856551081601076
-2838139 119 18411695466460534877
-3004659 81 18408887335153193344
-3103668 31 17971471801950714756
-335352 9 18410856551356005389
-3545911 37 18409730647560370453
-4073 2 18042127720789278594
-4214541 1 18410575110586058373
-5104073 3 18411138077582004784
-559249 180 18411134732077202739
-59755656 215 18338800013637374119
-59755656 520 17167863071877516219
-6299153 45 18340209562085667761
-633830 44 17749386035338125952
-9965369 4 18410854339542695849
-9995097 60 18413389834557000582
-9996256 80 18411981403628560907
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-468.74
-19.24
-2.74
-0.65
-0.96
-0.24
-0
--3.41
-0
-0.38
-0
-0.27
-0.1
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.646
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981782.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981782.sdf
deleted file mode 100644
index 79e4791e5354e2f8d6dee2265c64eb3c223d325c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981782.sdf
+++ /dev/null
@@ -1,374 +0,0 @@
-49830545
-  -OEChem-10052115193D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -4.5793    2.9182   -0.6239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2114    1.5717    1.8248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.0383   -0.0388   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0806   -1.5324    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0816   -1.9120   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9742    0.8903    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8912    1.9829   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9510    0.7706   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8427    0.1201    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3437   -0.9700    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3118   -1.6757   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6746    0.2218   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2805   -0.8520   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5329   -1.0685    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2586   -1.6025    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6590    1.9066   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0237   -1.0584   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4767    0.4931   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9848   -1.4324    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3773    1.2577   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8854   -0.6676    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0816    0.6774    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7530   -2.6518   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0829   -1.1936   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0195    0.7635   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2447   -1.5583    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9904   -2.5283    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9021   -2.3970    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0280   -2.7255   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3263    2.6817   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8374    0.7263    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9250    0.9428   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8403   -2.4794    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4258   -1.1362    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830545
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-109
-32
-92
-13
-62
-111
-28
-86
-15
-44
-61
-9
-75
-43
-85
-25
-66
-29
-103
-67
-23
-18
-108
-31
-114
-106
-37
-69
-47
-72
-98
-11
-78
-27
-100
-56
-68
-33
-74
-2
-113
-8
-52
-84
-102
-76
-99
-12
-88
-55
-50
-7
-59
-73
-79
-14
-30
-89
-83
-24
-38
-80
-35
-77
-57
-91
-117
-6
-115
-22
-63
-65
-26
-95
-34
-105
-71
-87
-46
-118
-40
-58
-20
-81
-17
-90
-39
-48
-42
-36
-5
-101
-70
-3
-82
-54
-51
-110
-116
-104
-41
-93
-96
-119
-19
-64
-10
-94
-60
-49
-53
-45
-21
-4
-107
-16
-97
-112
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.12
-11 0.44
-12 -0.15
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.14
-17 0.69
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.18
-21 -0.15
-22 0.18
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.37
-3 -0.57
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-4 -0.55
-5 -0.73
-6 0.3
-7 -0.71
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 6 7 8 9 16 rings
-6 13 18 19 20 21 22 rings
-6 8 9 10 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.5458
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.736
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261401035731341689
-105312 117 16773795917742766527
-10670039 82 17131565959192209464
-10912923 1 18338221760932222406
-11370993 144 17968934176436697999
-11552529 35 17824261716270323339
-12107183 9 18047176463082733498
-12596602 18 18040997341147117907
-12760667 363 10665234748535478821
-12892183 10 17967536736076315811
-12969540 114 16200428074299556751
-13398642 44 16953675058243953700
-13782708 43 14852428971337276802
-13785724 45 17906730307356277898
-14251740 79 10879986978426503917
-14251751 18 11891328768480651428
-14341114 176 18113621161781768925
-14341114 328 18409165523704800515
-14790565 3 18336546131318490156
-14848178 5 7781522503215509564
-14849402 71 17750240382308221044
-14950920 106 17603578599940502513
-15163728 17 17632304445239276759
-15183329 4 12607410970213747085
-15188451 53 14634874175868685851
-15238133 3 17988917877929020250
-1601671 61 17989204871843539264
-16110190 28 18407764733433678557
-17349148 13 10809338897901682254
-17844677 252 18334859385565037046
-18785283 64 16226621826171563252
-19377110 9 17531539779331401063
-193927 3 12035731972515299379
-19958102 18 11167938031221851233
-20028762 73 8574447408948138664
-20281389 69 18131347531437195850
-20739085 24 17894633613306728262
-21065198 48 18335132111508898895
-21302155 148 18411422782701773109
-21315759 148 17968105208867310475
-22061861 79 12103847856111949120
-22393880 68 12319453264688007871
-2303208 19 15792001248054036642
-25122255 55 11891321024612639888
-270888 7 17917155988247448273
-2748736 6 17987236638872533401
-2838139 119 16773789252095947571
-312425 54 16515968069213225233
-38570 142 17388001865515626380
-44062 13 9727631696690663801
-484985 159 8358250489402572749
-5104073 3 17822567222653395728
-5718773 13 12324537484302748369
-57724786 102 17986398785041546395
-59755656 520 14907910418095749687
-633830 44 18410848841911418830
-636775 72 17910950563864917336
-7808743 9 18272087231653403231
-7970288 3 11746943109308858129
-90127 26 18408610235941568534
-960060 61 12895075145707311586
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-430.7
-16.7
-2.43
-1.38
-3.34
-0.96
-0.2
-9.57
-6.24
--0.88
--0.32
--1.21
--0.09
--1.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-920.696
-
-> <PUBCHEM_SHAPE_VOLUME>
-240
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981792.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981792.sdf
deleted file mode 100644
index ba7b3f644b47e3cfe72a869a4b8fd3a000c29f77..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981792.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830691
-  -OEChem-10052115193D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -5.1550    2.8680    0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1653    1.0162    0.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9974   -0.6598    0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4556   -1.7449    1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4573   -1.7450   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0294   -1.2429   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8195    0.1946    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0026   -2.5173   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3096    1.0788   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4783    0.1036   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2311   -0.2344    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9054   -0.6888    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2628   -1.1963   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5390    1.1367   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6341   -2.0494    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5797   -0.7443   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8648    1.5607   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8861    0.6187   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7095   -2.9145   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5609   -0.1090   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7173    1.2209   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8174    0.2892   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2296    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4281    1.5330   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6118    2.6587    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6622   -0.9410    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7834    1.9151    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6610   -2.5113    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0285    1.1856    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3981   -1.4618   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5602   -3.9894   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7825    1.9484    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5881    3.3837    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5062    1.6496   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0521    3.6513    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 19  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 19 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 34  1  0  0  0  0
- 25 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830691
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-18
-6
-25
-19
-10
-14
-8
-9
-7
-4
-26
-20
-13
-12
-17
-2
-11
-15
-21
-3
-24
-22
-16
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.62
-12 0.12
-13 0.31
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.19
-18 0.19
-19 0.16
-2 -0.19
-20 0.69
-21 0.43
-22 0.17
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 10 21 22 23 24 25 rings
-6 11 13 14 16 17 18 rings
-6 8 11 12 13 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.3493
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17762056945678656711
-10595046 47 18193275415074443548
-10835480 77 18271239534164323000
-11405975 8 18409447020425035194
-11719270 70 17846499214493179110
-11796584 16 18342740736938014986
-12107183 9 18264482893403157856
-12166972 35 18408326609292107781
-12236239 1 18259983807770590723
-13073987 5 18337107985759630906
-13167372 99 18412545401005551816
-13167823 11 18337669832007002114
-13785724 45 17979354162624786074
-14341114 176 18336831982355250197
-14904525 67 15357692002770756462
-14933364 13 18408888455459493916
-15183329 4 18411984650185720584
-15196674 1 18338797917656228160
-15250474 111 18268134530586720742
-15419008 42 17986110708140784236
-17844677 252 18337961189518643152
-1813 80 16805599308914331580
-19611394 137 17969799643286917459
-20281389 69 18407477760772118017
-21065198 57 18267021837429188040
-21236236 1 18340768251922095887
-21279426 13 18412265012760730900
-21315763 129 18412545439591218063
-21315763 28 18410854378134357639
-21315764 268 18337386140743173693
-21859007 373 17896028850597093621
-23536379 177 18410292527491941840
-23559900 14 18343015609958680642
-23569943 247 17096630029523714058
-2838139 119 18411976945552741301
-3004659 81 18408887343806392480
-335352 9 18410573985151516533
-3545911 37 18410856555951542185
-4073 2 18042126625709813626
-4197921 191 18335143128258385549
-4214541 1 18410574015253268901
-5104073 3 18410856607000507698
-5283173 99 18412263943261366993
-531348 171 18201999962885337255
-559249 180 18411416206832380315
-59755656 215 18339645542521885158
-59755656 520 18334571348506058775
-6299153 45 18338237050867512473
-633830 44 17677328441442603338
-9965369 4 18410291398089486369
-9995097 60 18413671309655069526
-9996256 80 18411699924235518223
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-472.91
-18.55
-2.93
-0.64
-6.23
-0.08
-0
-2.57
-0
--0.45
-0
-0.33
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1045.1
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1981947.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1981947.sdf
deleted file mode 100644
index 6076a3e39eadab94d583274e48351e15892ebea4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1981947.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830736
-  -OEChem-10052115193D
-
- 58 61  0     1  0  0  0  0  0999 V2000
-    7.4955   -1.2254   -0.6362 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1882   -2.8001    0.0978 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2304   -1.5038    1.4983 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1416   -0.7171    2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8672   -0.5852    2.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0751   -2.0783   -0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8138    1.3129    0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8857   -0.0185   -1.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6000    0.0715   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4639   -2.0402   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5270    1.2751   -0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -8.1344    1.0293    0.8704 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.7784    1.6488    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9248    1.2340   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7996    0.6355   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9462   -0.1626    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5224   -0.2098   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6877    0.8802   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9833   -1.4922   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3141    0.6876   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6096   -1.6847   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7749   -0.5949   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3541   -0.7941   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6970   -0.7394   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0127   -0.2171    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3899   -0.5688    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5712    0.7996    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1107   -1.0772    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2902    2.2806   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1941    1.1513    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4733    1.6597    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5541   -1.5036    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5412    3.5941    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5500    1.7531   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9534    2.0396   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7340    1.7626    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9561    1.3858    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8823    2.7410    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2662    2.2541   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9837    0.6561   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8552   -0.4529   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8232    1.0200   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4663   -0.8418   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0394   -1.5016    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0542    1.8968   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6228   -2.3502   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6817    1.5507   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2268   -2.6985   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9837   -2.1457   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5545    2.4657   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3585    1.8468    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5924    2.7265    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6257    3.9614    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9086    4.3633   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2766    3.4612    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3272    0.8581   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9875    2.4995   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2997    1.4661   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 24  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 47  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 23  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 30  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 33 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830736
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-46
-27
-48
-23
-45
-12
-30
-36
-16
-26
-50
-49
-6
-33
-17
-47
-51
-24
-34
-22
-31
-21
-35
-41
-19
-18
-29
-43
-4
-40
-44
-2
-20
-11
-13
-32
-5
-38
-37
-9
-8
-25
-39
-28
-15
-14
-3
-7
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.34
-10 -0.41
-11 0.37
-12 0.06
-16 0.66
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.05
-23 0.43
-24 0.46
-25 0.05
-26 -0.14
-27 0.08
-28 -0.15
-29 0.28
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-4 -0.65
-43 0.4
-44 0.5
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-51 0.15
-52 0.15
-6 -0.02
-7 -0.36
-8 -0.87
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-3 29 33 34 hydrophobe
-3 4 5 16 anion
-3 9 10 24 cation
-5 11 12 13 14 15 rings
-5 6 9 10 23 24 rings
-6 17 18 19 20 21 22 rings
-6 25 26 27 28 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.0354
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261111881205289073
-11181472 205 17775015557056139568
-11408170 132 14404916755699137616
-11456790 92 18341044134239419264
-12082328 90 14189570824554003733
-12089408 11 18060133237670480109
-12539765 74 17918279748828197886
-14849402 71 18271242819920000817
-14856354 85 15554438623201186773
-15183329 4 17418375796111272624
-15301273 46 17821446837600657375
-15461852 350 17203322356290851573
-15510794 2 17676487241595132378
-15554971 5 18130494310240228311
-1577012 14 18343294903339996310
-15840311 113 18334856108868779844
-1754908 1 16877660162711403281
-1768 4 18341333379234266105
-195137 175 17917712430797979497
-19611394 137 18114472231981421713
-20501277 180 17560235976851422208
-21781055 127 16702030737947998786
-22149856 69 14635137968233183620
-23576562 1 16199005396901773273
-2747138 104 17458346325331376861
-3711267 37 18342746242501162857
-397830 11 17895199939309951163
-4073 2 18261108608103281682
-4112364 45 17676776482606275908
-4169191 19 18202281395159878829
-4197921 191 18342738490638490448
-45377200 153 14924239196027118088
-474113 269 13326311234479252124
-504579 68 12175628369119986581
-5758199 1 18412260644958247927
-59682541 35 18040156236411574697
-9689198 14 18187081754453491505
-9953998 17 17822014195324602537
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-639.46
-33.35
-2.52
-1.32
-13.39
-0.58
--0.51
-14.07
--7.15
--5.93
-0.03
-3.2
--0.06
-0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1391.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-351.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982122.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982122.sdf
deleted file mode 100644
index 2288cd338b4e3c5e64e91eeab1d8be1ea8f43b78..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982122.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-49830486
-  -OEChem-10052115193D
-
- 45 48  0     1  0  0  0  0  0999 V2000
-   -0.0641   -1.4185    1.4264 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6812   -3.8993   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5533   -1.1358    0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8013   -0.1542   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5616    0.1214    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6496   -0.7108   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.8448   -1.6569   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9669    0.7443   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5118   -3.1139   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2423   -0.8503    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1687   -0.6788    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4224    1.5647   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8035    1.2645    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5801   -0.0470   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3576    0.0160   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5568   -0.6589    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4124    0.6281   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7146    2.9053   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0956    2.6048    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7950    0.6518   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7921    0.0519   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5511    3.4253    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6427    0.1261   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3247    0.0124    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0073    0.1581   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7036    0.0495    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3219   -0.8056   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2243   -1.5868    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6820   -1.3394   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8083   -1.6384    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1829   -3.2281   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7338   -3.4998    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5554    1.1708   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4723    0.6499    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9651   -1.1912    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9819    1.1338   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0698    3.5439   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9734    3.0090    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3892    1.2104   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7797    4.4687    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4441   -4.8193   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2968    0.1303   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7200   -0.0153    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7139    0.2084   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1692    0.0288    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830486
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-88
-71
-64
-60
-85
-55
-79
-86
-72
-98
-45
-33
-67
-63
-7
-77
-46
-78
-2
-36
-19
-35
-56
-15
-24
-11
-93
-59
-87
-81
-58
-97
-30
-95
-66
-51
-20
-39
-44
-32
-83
-89
-27
-53
-40
-74
-6
-69
-43
-82
-68
-28
-65
-22
-96
-21
-84
-57
-10
-73
-70
-47
-76
-48
-12
-38
-41
-18
-75
-52
-25
-29
-3
-94
-31
-62
-17
-90
-9
-91
-80
-50
-37
-14
-54
-92
-26
-5
-16
-23
-34
-8
-61
-42
-13
-49
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 0.46
-11 0.04
-12 -0.15
-13 -0.15
-14 0.23
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.68
-20 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-3 -0.85
-30 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 0.51
-8 -0.14
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-3 3 4 10 cation
-5 1 4 10 11 14 rings
-6 11 14 15 16 17 20 rings
-6 5 21 23 24 25 26 rings
-6 8 12 13 18 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.882
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.743
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10291535 26 17845940637127656009
-10411042 1 18123750022961319903
-10763959 59 17131826565466394776
-10906281 52 17531262638625564226
-11007060 377 16805604832231730472
-11101153 10 18191873537791682085
-11135609 201 17914061894071849617
-11315181 36 18261110802709510157
-11545043 162 18201718478848608778
-12107183 9 17974843965341632195
-12166972 35 18115025337015329476
-12236239 1 18113898260988625746
-12403260 363 18188492496522826709
-12422481 6 17313944096206422548
-13583140 156 17704064101537860855
-13631057 29 18410569635120285267
-14068700 675 18191021399648620503
-14118638 360 18409727340003529659
-14251764 18 17530970180515345684
-14294032 229 18410295771210491905
-14466204 15 18333731282487872448
-15021287 119 16805328790330731572
-15183329 4 17458344156915977038
-15419008 47 17775282793841867905
-15439362 3 17909834232732824431
-15475509 8 17969522420132722310
-1577012 14 17967534563160071412
-15876981 60 18335706065669634797
-17780758 139 13695876887556786541
-17844677 252 18341053020648086176
-19489759 90 18413389847373233203
-20771845 65 17627795538077268419
-21033648 29 17417517064992984416
-21033650 10 18194148302578688510
-21130935 74 18408597051436624530
-21236236 1 18261110781319127999
-21315763 129 18340767134787584664
-21623969 137 14924231495604592296
-21814621 53 17917428697153865466
-23081809 10 17821449067295286926
-23522609 53 17750255663643409940
-23559900 14 18128830646453212806
-23569943 247 17533199892172806090
-24771293 8 17967818297580309068
-249057 25 18040721410857193812
-2838139 119 17774999055802766960
-32027 91 17842009784084763854
-3418910 222 18199474449001060288
-397830 11 17701528731225502306
-4015057 19 14620500268659132746
-4169191 19 17023758952022287076
-5104073 3 18187647942517017947
-57634706 229 17844546409376541809
-6086070 43 17822835567994652244
-6327066 14 18190456053156617845
-6328613 192 17968104153107143700
-7226269 152 18336831896667349224
-9831232 110 18271253708453342174
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.1
-18.35
-3.03
-1.41
-23.41
-0.64
--0.13
--2.18
--0.38
--10.27
--0.07
-0.66
--0.39
--1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1124.031
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982135.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982135.sdf
deleted file mode 100644
index 7757915b25f4e88c88e70f05d260b5f2dfd98ac3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982135.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-49830379
-  -OEChem-10052115193D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    5.9347    1.4542    0.4209 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8424   -1.2060    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0958    0.9632   -0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8691   -1.0044    0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3424   -2.8226   -0.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0601   -2.5577   -0.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3616    0.5140   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3559    3.0726   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5553    0.4954    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6344    3.0351    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4944    1.8480   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0892    0.5893    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2560    1.6783    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4535   -0.6264   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0999    1.9585   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2600   -0.5127    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7763   -0.2185    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7078    0.8442   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1294   -0.3850    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2799   -1.9913   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5590   -2.2856   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0807   -0.0354    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6113   -0.1403   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8031    0.5557   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6419   -1.4990    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0253   -0.1071   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8007    2.0115   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8642   -2.1621    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0559   -1.4661    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8012    3.9879   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6103    3.1072   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3166    3.8251    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3912    3.2292    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3502    2.9221   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6373   -1.4462    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6886   -1.2817    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4426    1.8928   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3945   -2.9743   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0648   -3.5454   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3804   -1.9775   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3917    1.5026   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7706   -2.1131    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9634    0.4194   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8171    2.4010   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2695    2.1882   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3300    2.5913    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8896   -3.2202    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0076   -1.9823    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
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- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 38  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830379
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-14
-2
-12
-8
-11
-7
-4
-16
-3
-15
-5
-6
-9
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.18
-11 -0.14
-12 0.05
-13 -0.14
-15 -0.15
-16 -0.15
-17 0.3
-18 0.12
-19 -0.15
-2 -0.57
-20 0.41
-21 0.47
-22 0.69
-23 0.12
-24 -0.14
-25 -0.15
-26 -0.15
-27 0.14
-28 -0.15
-29 -0.15
-3 -0.55
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.37
-42 0.15
-43 0.15
-47 0.15
-48 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.14
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 21 cation
-5 1 9 13 14 17 rings
-6 11 12 15 16 18 19 rings
-6 23 24 25 26 28 29 rings
-6 4 5 14 17 20 21 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.8641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.109
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18337107861860590429
-10165383 225 18201151183639251512
-10316853 100 18408325505870407362
-10411042 1 18267585703186576458
-10580692 12 18410292523882887057
-117089 54 17842005377865179478
-11719270 70 18202845452481977399
-11991303 11 13695875856896303881
-12166972 35 18341614841004568713
-12236239 1 18273496793176411641
-13383665 225 17967830335962514692
-13533116 47 18272088326748829072
-13685833 64 18410293605401956979
-13782708 43 18040149608939374931
-13885169 127 18408603635341459149
-13989917 61 18412267263493191486
-14170010 4 18411698803201535832
-14400156 413 18270668874497445721
-14856354 85 14851608787339901371
-14933364 13 18408603678180316849
-15183329 4 18040712559362061177
-15352257 5 18408323289698703647
-15361156 5 17968668219202961335
-15419008 47 17822003199275272717
-15419008 91 18189313771764707173
-19841028 212 18263078821798783618
-20028762 73 18343866593462856542
-21049683 271 18409453592517081532
-21130935 74 18341333383529012779
-21197605 99 18342177799700937550
-21267235 1 18341334414378958454
-21279426 13 18334571318230193653
-21315763 28 18411135862270448721
-22224240 67 11887949947742140605
-23559900 14 18410569626292805281
-23569943 247 18045782286623469714
-255183 451 18199478675749357438
-3004659 81 18187363233440254873
-3103668 31 17823410497161125317
-335352 9 18409168826951083806
-3633792 109 18411979123243526617
-4073 2 18041563666881861547
-4098825 35 18409446982166163241
-4144715 1 18114749351729496697
-4340502 62 14333412242117810988
-46194498 28 17894627089214872460
-465052 167 18343866606700465494
-59755656 215 17894629236360643531
-6441014 3 17333375597807346742
-9831232 110 18409169874617564998
-99344 41 18342175557965203895
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.88
-23.88
-3.11
-0.69
-35.82
-0.15
-0
--9.58
--0.42
--3.82
-0.28
--0.03
-0.02
-1.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1263.5
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982167.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982167.sdf
deleted file mode 100644
index 59b4c4c74a73e713f88058158ad9077aad0acdc7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982167.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-45908781
-  -OEChem-10052115193D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    3.7019    2.9473   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5965   -1.6676    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2754   -1.9072    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3606   -0.2397   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0651    1.0824   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1688    0.5922   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2333   -2.3622    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1935   -1.0074    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6298   -0.8388    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1400   -0.1283   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8682   -0.0411    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7347    1.1324   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7141   -2.1728    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2499   -0.4725   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5850    0.5610   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4160   -2.8899    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8070   -0.2729   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1015    0.9455    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3233    1.7396   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2408   -0.6645   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6347   -0.7116   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7174    1.6926   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9791    0.4820   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2734    1.7004    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3730    0.4670   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2123    1.4686   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4021    3.6388    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4597   -3.0732    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2709    2.1023   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6331   -2.7383    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7859    1.5281   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4976   -3.9837    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6415   -1.0329   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3858    1.1359    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6822   -1.5782    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2993    2.6065   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7095    0.3026   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4560    2.4675    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4592    0.4366   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1248    2.0564   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7576    3.0341    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3244    3.8990    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8735    4.5614    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8517   -3.0606    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8607   -3.2315   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1358   -3.9306    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 21  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45908781
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-5
-4
-24
-20
-21
-14
-12
-27
-13
-31
-29
-9
-7
-23
-16
-19
-11
-10
-18
-2
-30
-17
-15
-26
-22
-25
-3
-6
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.36
-10 -0.09
-11 0.03
-12 0.14
-13 -0.14
-14 0.72
-15 0.12
-16 0.38
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 0.08
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.28
-28 0.28
-29 0.15
-3 -0.36
-30 0.15
-31 0.37
-32 0.06
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.6
-40 0.15
-5 -0.71
-6 -0.55
-7 -0.58
-8 -0.03
-9 -0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-5 4 5 8 10 12 rings
-6 11 17 18 23 24 26 rings
-6 15 19 20 21 22 25 rings
-6 4 7 8 9 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02BC832D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.3826
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.878
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113908165404815313
-10554248 39 18409162216680099702
-10835480 77 18339076107336820496
-10906281 52 18272104781232451671
-11089746 13 18343582949674841089
-11405975 8 18339645641495816114
-11719270 70 17632577115496419438
-12107183 9 18338798905947515354
-12236239 1 18343863316286115503
-12422481 6 17458063789840291645
-12788726 201 17775010033786122545
-13167372 99 18342742879504171200
-13533116 47 18411698764752343986
-14117953 113 18272374123433668518
-14790565 3 18411141295293587825
-15183329 4 18341897376589527626
-15196674 1 18337392754739159918
-15361156 5 17968387839580197686
-17844677 252 18267594691418815096
-18335252 114 18410002213636261365
-19611394 137 17969518172573558075
-20281389 69 18259703389656755661
-21236236 1 18338799022280923095
-21279426 13 18411140263767843487
-21315763 28 18412543211204791805
-21859007 373 17677603173252296149
-23559900 14 18339637940540417504
-23569917 315 18408891737622525987
-249057 3 18410293597408413742
-255183 451 17913497835932541254
-2838139 119 18412543198409762109
-3004659 81 18335420167134681546
-335352 9 18410013225895283702
-350125 39 18409167710191307148
-3633792 109 18338794503948505773
-397830 11 16516548731590883753
-4073 2 18115029731267929434
-4144715 1 18116161149722496243
-44880568 143 14692572096513488363
-5104073 3 18261390108648654602
-59755656 215 18335140839188393206
-59755656 520 18408880733757330871
-6299153 45 18268998591789942305
-6328613 192 18410857680932559865
-7226269 152 18272092678231091057
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.69
-19.98
-3.22
-0.79
-5.46
-0.07
-0
-4.52
-1.19
--3.51
--0.61
-0.77
-0.19
--0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1186.609
-
-> <PUBCHEM_SHAPE_VOLUME>
-290
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982271.sdf
deleted file mode 100644
index 54aa3078d5d5857a995b2bcacb76e04aa4d0d41d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982271.sdf
+++ /dev/null
@@ -1,437 +0,0 @@
-49830312
-  -OEChem-10052115193D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-    4.0514   -4.6932    0.7404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8434   -0.8105    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3596   -0.5802   -0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0532   -2.2836   -0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8378   -0.9433   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9825   -3.3470   -0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1231    2.0622    0.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8917    2.0526    1.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2158    3.9233    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5350   -1.7311   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7687   -1.1328   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4117   -1.3679    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9890   -2.3620   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3210   -0.5140    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8817   -1.5294   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4533   -0.2134    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3472   -2.1871   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1499    1.0123   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1025   -0.8860    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6439    0.4307    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2428   -3.2161    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8607   -1.9998    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8033    2.6951    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1548    3.0661    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3641    1.6339   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5875    0.7189    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1581    2.6254    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5240    2.0083   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5444    3.3411   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3869    4.2273   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1804   -2.4703    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1532   -0.3859   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9592   -2.2914    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8148   -0.8345    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7997   -2.5128   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5936   -3.3578   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5278   -0.3319    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7438    0.4703   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3250   -0.6174   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4648   -2.0878   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0816    0.0167   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3355   -3.2155   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7275    1.3406   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1797    0.6903   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8810   -1.9486    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5264    3.1588   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7835    3.4703    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0262    1.9724    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1520    3.8398    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0137    3.5508   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1508    2.6096    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0721    0.1115    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5539    2.5402    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8778    1.2952   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9141    3.6783   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4155    5.2703   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830312
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-147
-49
-132
-57
-125
-138
-143
-42
-73
-65
-116
-22
-10
-69
-98
-152
-142
-99
-52
-32
-60
-102
-106
-77
-85
-16
-135
-114
-51
-105
-54
-117
-112
-141
-74
-97
-118
-61
-39
-35
-79
-144
-104
-44
-55
-91
-133
-87
-145
-75
-11
-41
-67
-24
-56
-130
-121
-63
-58
-90
-110
-20
-122
-107
-113
-40
-34
-134
-95
-26
-17
-21
-80
-136
-28
-53
-25
-76
-83
-72
-62
-128
-36
-108
-140
-68
-123
-59
-46
-120
-127
-27
-93
-137
-30
-66
-119
-103
-96
-64
-29
-19
-131
-48
-82
-15
-150
-23
-109
-89
-5
-139
-12
-111
-149
-47
-78
-146
-13
-6
-100
-50
-9
-81
-3
-124
-18
-43
-38
-70
-129
-101
-126
-86
-94
-92
-151
-71
-2
-115
-33
-7
-45
-84
-88
-148
-8
-4
-14
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.3
-11 0.37
-16 0.57
-17 0.72
-18 0.33
-19 0.36
-2 -0.57
-20 -0.05
-21 0.49
-22 -0.15
-23 0.27
-24 0.27
-26 -0.3
-27 0.11
-28 -0.15
-29 -0.15
-3 -0.73
-30 0.16
-4 -0.87
-41 0.37
-42 0.4
-45 0.15
-5 -0.62
-52 0.15
-53 0.27
-54 0.15
-55 0.15
-56 0.15
-6 -0.62
-7 -0.81
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 8 donor
-1 9 acceptor
-4 4 5 6 17 cation
-5 8 20 25 26 27 rings
-6 10 11 12 13 14 15 rings
-6 5 6 17 19 21 22 rings
-6 9 25 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.6406
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18341342192375775857
-10763959 59 18128545876972926135
-10838868 217 17975124350045957461
-10917259 69 18048322434433060420
-10937287 8 17976823404589292558
-11756154 67 17906175049314022442
-12107183 9 18196649593149057891
-12422481 6 18187083928076689605
-12633257 1 17023740251011629034
-14114211 80 17826807124738469452
-14251764 38 18269001882310345481
-14251764 75 17901673992091319140
-14784336 7 17116342422126538031
-14790565 3 18123190366139856812
-15439362 3 18267871765172574348
-15840311 113 18335703785627322053
-17810953 82 18411139142818698748
-19302320 297 18053113818053156665
-20567600 9 18337121141365836748
-20715895 44 18342456985464802057
-21302155 148 18343587373786840909
-21315764 268 18191024509220773277
-21792938 324 17977359674358878584
-22122407 14 18339090315309747043
-23559900 14 18335985276834914195
-245318 6 18262248836089401093
-24771293 8 18199164314477352922
-2838139 119 18196365919723617373
-3103668 31 17545326272533722478
-3493558 16 18127135169521850929
-373842 8 18410295783673731745
-397830 11 18114473353073563043
-4144715 1 18260840302034013859
-4409770 3 17184463219345615078
-474 4 18192701461789726534
-5104073 3 18333732395290597667
-550186 72 17907298011795537495
-57724786 102 18411696569665645607
-6058803 2 18199730579006596135
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.52
-15.58
-5.97
-1.4
-26.48
-1.44
-0.38
-10.37
--5.86
--7.59
-0.5
-0.02
-0.21
--2.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1234.533
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982361.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982361.sdf
deleted file mode 100644
index 02c50c9fcb1f314604ee38042983a1c0a9ff6a95..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982361.sdf
+++ /dev/null
@@ -1,503 +0,0 @@
-49830582
-  -OEChem-10062121523D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    1.7000    0.8703   -1.4581 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0223   -4.0014   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8339   -2.8157   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3079   -1.1945    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7919    0.1092    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3447    4.0261   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9287   -1.5561    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1793   -1.0288    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4364   -1.6677   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4126   -2.8833   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7727   -2.3097   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6273   -0.7931   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3037    1.4300    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6982    0.4505   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6710   -1.2209    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8130    1.2665   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7859   -0.4050    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7825    2.4765    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3459    1.6801   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8569    0.8387    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2754    3.7446    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9029    2.9837   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6670   -2.7022    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1924   -1.6906   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4737   -0.3068    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7931    0.1215    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6288   -2.1864    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8676    2.2349   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5984   -0.7378    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5289    2.3161    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9559    0.9026   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7247    1.4742    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6160    4.5949    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1596    3.2320   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830582
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-182
-267
-33
-28
-128
-119
-185
-200
-134
-244
-257
-129
-251
-240
-29
-54
-45
-78
-114
-50
-2
-101
-61
-231
-227
-79
-72
-126
-252
-84
-14
-165
-195
-89
-183
-218
-270
-206
-9
-24
-59
-194
-145
-49
-98
-246
-42
-181
-75
-225
-62
-87
-188
-268
-17
-44
-81
-259
-70
-19
-105
-163
-179
-106
-73
-220
-255
-109
-125
-94
-136
-167
-138
-86
-39
-118
-143
-112
-40
-76
-224
-190
-242
-169
-155
-71
-166
-162
-85
-197
-13
-177
-131
-55
-160
-191
-171
-164
-113
-230
-247
-248
-5
-201
-256
-127
-266
-115
-137
-99
-222
-193
-254
-142
-43
-82
-52
-25
-153
-36
-172
-46
-154
-6
-176
-223
-205
-198
-189
-175
-20
-8
-57
-187
-96
-147
-219
-204
-260
-174
-4
-151
-65
-21
-51
-208
-121
-253
-92
-228
-135
-60
-211
-226
-69
-27
-67
-178
-161
-122
-88
-215
-239
-186
-47
-168
-97
-100
-235
-53
-116
-141
-124
-130
-111
-35
-196
-104
-41
-77
-216
-107
-221
-156
-264
-184
-83
-16
-18
-32
-203
-214
-249
-64
-232
-10
-108
-245
-91
-209
-11
-234
-238
-159
-58
-3
-23
-48
-80
-202
-56
-117
-93
-37
-103
-15
-63
-213
-7
-132
-66
-26
-250
-140
-212
-173
-31
-170
-241
-243
-22
-237
-34
-150
-233
-68
-12
-102
-207
-133
-149
-148
-199
-229
-236
-74
-263
-269
-120
-90
-139
-217
-157
-95
-158
-192
-123
-146
-30
-152
-261
-38
-210
-262
-110
-144
-180
-265
-258
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 0.64
-11 0.64
-12 -0.14
-13 0.1
-14 0.19
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.16
-22 0.16
-25 0.4
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.87
-5 -0.6
-6 -0.62
-7 0.03
-8 0.03
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 7 8 10 11 rings
-6 12 14 15 16 17 20 rings
-6 6 13 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.8665
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18263093248841324612
-1100329 8 18266466576047553377
-11045515 52 18117549846178361927
-11370993 70 18049718525423754296
-12107183 9 17976248051039957178
-12173636 292 18340768130982302327
-12553582 1 18122083132292420279
-12633257 1 18272942617319196944
-12788726 201 18264501739556277926
-13004483 165 18338788043637437811
-13140716 1 18192720161427967314
-138480 1 16465301185777266697
-13965767 371 17683244664240461080
-14081887 123 18340196492584750616
-14178342 30 18336251363539642578
-14790565 3 18268435642470316001
-15442244 35 18261950744327158026
-15961568 22 17980194516025959792
-18785283 64 17402622848612886401
-1979834 28 17760117041483078145
-19930381 70 17402044999138599992
-21524375 3 17973732376481688067
-21731228 192 18120660123585549625
-22182937 141 18270401577196099208
-23402539 116 18270109240416298327
-23557571 272 18270969049918823126
-23558518 356 18335425603846548675
-238 59 17033287014292008269
-3117164 225 18048855444004736138
-6438718 38 18131070428515588172
-7064713 232 18265897951925843624
-7097593 13 17970618594207334386
-7164475 11 18410572898889228870
-7471813 234 18051966219179827998
-81228 2 18337684095387605467
-9862522 239 17825941520918340204
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-418.79
-7.84
-4.98
-0.96
-9.47
-0.45
--0.03
-1.2
-1.62
--6.39
--0.24
-0.2
-0.4
--0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-918.171
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982383.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982383.sdf
deleted file mode 100644
index c2add697e7339007db8157fb576c2111b334ec8c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982383.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830611
-  -OEChem-10062121533D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-    2.2391   -4.8110   -1.2481 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4613   -1.0862    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3145    1.6506    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3636    1.2499   -0.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7196   -0.9306   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0756    1.1557   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3098    2.5787   -1.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9602    1.8966    0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1417   -1.9407    2.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7621    0.8349    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3525    0.8531    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8189    0.2337    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6868   -0.0209    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1973    2.2590    2.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1880    0.6330   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2476    0.2688    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4324   -0.7096   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1837    1.8017   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0065    1.3247   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5847    0.6437    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5496   -0.4321    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7628    2.5730   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4867   -1.7659   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0085    2.0947   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2056   -0.9058    2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0253    2.8479    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1897    2.7041   -2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0711   -1.9681   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1235   -2.5924    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9919   -2.9965   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7971   -3.6210    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3549   -3.8232   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6310    1.2572    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0370   -0.1730    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7969    0.1858    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9338    0.8374    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6651   -0.0869    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9840    0.4107    3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3526   -1.0417    2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1487    2.2417    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3377    2.9025    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4537    2.7342    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1452    2.1370   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1633   -1.4102   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4959   -1.2565    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5692   -0.0293    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0594    3.3427   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8807    2.2181   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2548   -0.0690    2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1869   -1.3053    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3732    3.8753    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2856    3.3275   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2040   -1.3416   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5473   -2.4476    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4252   -3.1553   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0806   -4.2643    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0763   -2.7392    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8767   -2.2828    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 44  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 18  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 57  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 55  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830611
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-22
-18
-43
-19
-49
-9
-26
-36
-23
-27
-40
-51
-16
-24
-12
-50
-20
-3
-46
-28
-30
-33
-5
-45
-34
-21
-47
-48
-55
-4
-37
-44
-14
-15
-17
-52
-7
-6
-39
-32
-35
-2
-29
-56
-31
-53
-54
-25
-41
-38
-11
-10
-42
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.1
-17 0.17
-18 0.72
-19 0.36
-2 -0.68
-20 0.47
-21 0.06
-22 -0.18
-23 0.05
-24 -0.15
-25 0.27
-26 0.02
-27 0.16
-28 -0.15
-29 -0.15
-3 -0.87
-30 -0.15
-31 -0.15
-32 0.19
-4 0.33
-43 0.4
-44 0.4
-47 0.15
-48 0.15
-5 -0.57
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.36
-58 0.36
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 6 acceptor
-1 8 acceptor
-1 9 cation
-1 9 donor
-3 10 13 14 hydrophobe
-3 4 5 16 cation
-4 3 6 7 18 cation
-5 4 5 15 16 17 rings
-6 23 28 29 30 31 32 rings
-6 4 8 16 20 22 26 rings
-6 6 7 18 19 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.2923
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.165
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17460855325129932305
-11582403 64 16773218652695405060
-12422481 6 18337099073655090498
-12741549 16 16693839170115106859
-12788726 201 17617662497821101134
-12839892 36 18337677520203910899
-13402501 40 18268426833671480158
-13540713 4 18266183821265488645
-14739800 52 17202777981934049881
-14840074 17 18114730608381278020
-14955137 171 18334013878361318288
-15064986 96 18269263569950607138
-15420108 30 18200296732994219687
-15444296 8 16660631921716909725
-15775530 1 17469863507779319772
-16110190 28 18261100912244190448
-16728300 4 17894900871862412017
-17913733 40 18059860545522192203
-1813 80 17095519565987970540
-1979834 28 18410862052987500315
-20505436 4 17464840238705575140
-22182313 1 17827069611364252901
-23559900 14 18118420462219582263
-27425 322 16304331017308634460
-3411729 13 18198618839621667281
-5171179 24 17547834270808786661
-5265222 85 18341055215941130428
-7970288 3 17023167315465253264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.53
-12
-4.71
-2.64
-1.21
-4.59
-0.78
--3.57
-13.13
--1.49
--2.64
--1.56
--0.15
-2.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1326.447
-
-> <PUBCHEM_SHAPE_VOLUME>
-336
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982400.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982400.sdf
deleted file mode 100644
index d8d5ffe4f129d8bb50d4716ceca43b4ed0c550ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982400.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-25164272
-  -OEChem-10062121533D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-   -4.4841   -2.0997   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9174   -1.0710    0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8991   -0.8252   -0.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9474   -2.5944   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1343   -2.1474    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6317   -0.9821   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1334   -2.2623   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4240   -1.9368    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7694   -0.1483   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2513   -0.8070    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9907   -1.7798    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3264   -3.4018   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9544   -3.2112   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8032    1.2841   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0202   -0.3545    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5894   -0.7994    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7275    0.5570    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3492    1.8695    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2893    2.0855   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6246    0.0263   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4839    1.9302    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3815    3.2560    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3214    3.4721   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8674    4.0572    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2783    0.8687   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1375    2.7725   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0346    2.2418   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8536    0.1928    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7405   -4.3907   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3092   -4.0878   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1781   -2.8173   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7217   -1.0929    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6366    0.2126    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2145    0.0275    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9713    1.2621    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6441    1.6482   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8283   -1.0407   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7858    2.3565    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0292    3.7117    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6989    4.0963   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8925    5.1368    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9777    0.4558   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9476    3.8417   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5436    2.8978   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4 11  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164272
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-30
-25
-27
-26
-9
-5
-11
-33
-12
-15
-20
-19
-4
-23
-29
-18
-2
-6
-3
-22
-28
-31
-17
-24
-34
-8
-21
-32
-16
-7
-10
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 0.3
-10 -0.15
-11 0.17
-12 -0.15
-13 -0.15
-14 0.05
-15 0.4
-16 -0.3
-17 -0.14
-18 -0.15
-19 -0.15
-2 0.31
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.23
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.42
-7 -0.15
-8 0.05
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 donor
-1 3 acceptor
-5 1 3 6 7 9 rings
-5 2 4 5 11 16 rings
-6 14 18 19 22 23 24 rings
-6 17 20 21 25 26 27 rings
-6 6 7 8 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017FF9F000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.5175
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.615
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18261408745029671340
-10670039 82 18412265068975243548
-10928967 22 8789446002251844921
-10937287 8 18338514119392666147
-11273773 38 18194966244725506520
-11315621 246 17631162181343935311
-11374522 174 18048897199023634061
-11796584 16 8934729924217426626
-12107183 9 18118950405070454570
-12390115 104 18343026553862430827
-12422481 6 17240765030357474396
-12596602 18 17458337568014308411
-12788726 201 18263912384571858307
-14251757 5 18341895241890697992
-14251764 75 18268154145665198169
-14347329 18 18412824685933602680
-14429114 114 18266456697475748448
-14739800 52 18266441283021941304
-14790565 3 18408887313224728158
-14840074 17 17822298972097936532
-14848178 96 18125151637459617033
-14932702 115 18131344198537897824
-15001296 14 18192425505403107240
-15163728 17 18270690765807420839
-15183329 4 18342466976038598470
-15575132 122 18409167727344685601
-15705408 1 16259534208264706199
-16992787 43 18339914941227251605
-17844677 252 18410577279724280818
-17899979 19 18260828242092796733
-19611394 137 17755309203689556491
-20567600 9 18335989701383666036
-20691028 202 18127131870945217945
-21049683 271 18265323097319655455
-21585480 29 11098429221528720180
-21796203 349 17540845088520882283
-21859007 373 18129933594703574552
-23516275 100 17621584442871337329
-23536364 44 17489316278072487288
-245318 6 18187942633198152180
-249057 25 18115009880013405498
-27425 322 17823700751023913273
-283562 15 18409721847579154131
-2838139 119 18408603691149413430
-350125 39 18411698794970245497
-4144715 1 18335146384408300106
-44249763 50 17487321888997755432
-550186 7 18202003252502998239
-57591035 28 16972251964483052286
-6034566 193 18269001895105739233
-6058803 2 18262498334982443082
-6608658 132 18198892798411138607
-6673363 416 17831877003161521540
-7808743 9 18410571777596419947
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.74
-15.12
-5.08
-1.14
-17.77
-1.85
-0.09
-12.04
--3.63
--5.61
--0.35
-0.6
-0.6
--1.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1196.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982413.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982413.sdf
deleted file mode 100644
index 9ee8682b2af6afc97b6694dd2eca95780e7a93fd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982413.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-4714238
-  -OEChem-10062121533D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-   -2.1792   -3.7132    0.2951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3857   -1.7444   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6823   -0.2459   -0.3830 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1348    0.9700   -0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0382    0.2859   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4808    0.2544    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9954   -0.5216   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9236    0.7320    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4373   -0.0424   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8786   -0.0615    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7566    0.5168    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2459   -0.2221   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6254   -0.0449    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7503    0.7785    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7640   -1.4286    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0353    0.2105    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0265   -1.9949    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6384    2.1746    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1459   -1.1765    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7696    2.9597   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9836    2.3135   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0646    1.3319   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3889   -0.7606    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8818    0.9194    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7588   -0.4206   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9402   -1.5893   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9867    1.7965    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2319    0.6384    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1048   -0.6771   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5300    0.9767   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8902    0.3511    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9258   -1.0993    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8466    1.5727    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9799    0.4164    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3852    0.7651   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1996   -0.4990   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7854   -0.9647   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0963   -2.0755    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7024    2.7100    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7028    4.0407   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9023    2.8755   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2881   -2.7108   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 39  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4714238
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-21
-17
-12
-13
-1
-23
-16
-9
-6
-5
-24
-3
-18
-15
-4
-8
-26
-7
-11
-22
-20
-10
-19
-14
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-11 0.41
-12 0.27
-13 -0.14
-15 -0.15
-16 0.31
-17 0.18
-18 -0.15
-19 0.08
-2 -0.53
-20 -0.15
-21 0.16
-3 -0.81
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.45
-5 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 3 cation
-1 4 acceptor
-6 13 14 15 16 17 19 rings
-6 4 14 16 18 20 21 rings
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0047EEFE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.121
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.477
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268972281659031530
-10411042 1 17977385263627263435
-10646746 165 18412824660243049456
-11045977 3 18201716258799162816
-11315181 36 17967813881820580372
-11796584 16 18339929213176839382
-12107183 9 17829036620855181338
-12173636 292 18337667491244362949
-12236239 1 17458346333968426472
-12390115 104 18127982905982856225
-12403259 415 17989770003635234824
-12500047 106 18410856529960270358
-12596602 18 17095533902372429120
-12616971 3 16877661258586978654
-12788726 201 17825685596728869770
-13140716 1 18121224439908264139
-13167823 11 18187081750501539130
-13403585 85 18340198683155104768
-13583140 156 18060697299851729766
-13760787 5 16081090377146311860
-13911987 19 16702300196075538384
-14508225 48 18195515107897385837
-14573314 32 18341897364226904382
-14844126 61 18263360450766426635
-15042514 8 18263932201645731851
-15099037 37 18342455979935831677
-15375358 24 18131632262109808580
-15961568 22 18191300688466690180
-16087824 20 18410852128869259237
-16752209 62 18335416885194397483
-17539 30 18268985548428315119
-17844677 252 18410859893257481312
-17980427 23 18333736839975016388
-18915476 22 17060066882442893222
-19489759 90 18411697677772196708
-20510252 161 18342459227458641433
-20511986 3 17604416479709902420
-20645477 56 18411141294660565569
-20645477 70 16773519876516707700
-21065198 57 18412260649606565106
-21065201 7 18411982464543440554
-21792961 116 17775014479958065796
-22122407 14 15647347286074059021
-2297311 6 18340496641656874630
-23175994 123 17275105041513435233
-23402539 116 18410287012785582461
-23557571 272 18271536354731543428
-23559900 14 18342745062127967726
-23598288 3 17969805127211385571
-341906 21 18409444770136816352
-34797466 226 18057904592046840228
-3545911 37 18341615871764596516
-4214541 1 18410292497780630960
-469060 322 18263105300255559969
-5283173 99 18271243829083931784
-559249 180 18261952947513596586
-573450 72 18187357727835455018
-602551 16 18409448098767872338
-67856867 119 18043815501488178524
-9709674 26 18342745113172034334
-9862522 239 17460021890873579773
-9981440 41 18190183395462117379
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-418.21
-11.19
-2.88
-1.09
-14.01
-1.12
-0.18
--1.51
--0.36
--5.53
--0.24
-1.46
-0
-0.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-889.805
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982465.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982465.sdf
deleted file mode 100644
index 597127c0ddae733397165e0edfcd73645ce45854..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982465.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-18451208
-  -OEChem-10062121533D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-   -3.4963   -0.7990   -0.5297 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7001   -3.1675   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2157   -0.6407    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4103   -0.6966    0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5511    3.4432    0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2585    2.9703    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4974   -0.0243   -1.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7561   -0.2504   -0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7386   -1.0154    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2108   -1.3864   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8900   -2.5271    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3991   -2.8895   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2466    0.7471    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9345    1.2184   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1039    0.1105   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2841    0.8551   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3317    0.0765   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8275    1.1133    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2809    1.7773    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6008    2.5405    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8211   -1.0349   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6653    1.4173    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1260   -0.2594    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9259    0.3785   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8402    3.0516    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1086    0.0084   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5145   -0.2935    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3144    0.3445   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4690   -0.3379   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9970   -0.4840    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1867   -0.3480   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4095   -0.5796   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0300   -0.8516    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4427   -0.9473    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2529   -1.0833    2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6817   -0.4361   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8710   -0.5545    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5221   -0.6297    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9307   -1.0228   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2020   -1.2075   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8996   -2.7692    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1812   -2.9378    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6394   -3.3129    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3110   -3.3980   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6941    1.2684    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7628    1.1245   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4499   -2.0063   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6774   -0.4961    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3211    0.6435   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5425    3.8341    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0584   -0.5617    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7640    0.5828   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0722    3.9331    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5148    2.3704   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8561    0.2082   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8140    0.0130   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1620   -0.0636   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1553   -0.9780    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3888   -1.1327    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2801   -1.3704    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5099   -0.1510   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5963    0.3446   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9338   -1.3816   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 53  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 22  3  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  2  0  0  0  0
- 21 47  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451208
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-18
-38
-7
-17
-15
-11
-26
-31
-36
-16
-4
-14
-33
-12
-29
-34
-9
-25
-21
-19
-32
-8
-24
-13
-35
-23
-6
-22
-5
-10
-20
-27
-2
-3
-37
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 0.27
-11 0.28
-12 0.28
-13 0.47
-15 -0.05
-16 0.04
-17 0.05
-18 -0.2
-19 0.07
-2 -0.56
-20 0.41
-21 -0.11
-22 -0.07
-23 -0.15
-24 -0.15
-25 0.16
-26 0.12
-27 -0.15
-28 -0.15
-29 0.69
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.14
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.14
-4 -0.81
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-55 0.37
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.9
-60 0.15
-7 -0.55
-8 -0.55
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 6 20 cation
-5 1 14 15 16 21 rings
-6 17 23 24 26 27 28 rings
-6 2 4 9 10 11 12 rings
-6 30 31 32 33 34 35 rings
-6 5 14 16 19 20 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198B0800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.6843
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17917988335861146212
-10162869 55 17458065967599641462
-10533779 47 16845296000216465854
-10580692 12 18341333311047188558
-11181472 205 9871478611891516670
-12089408 11 18113058216529672380
-12498461 61 18408881841083725490
-12539745 222 18040712555046417461
-12741549 16 17203331134666116617
-13740195 50 18131066047648939595
-13947947 74 11458426825383691949
-14202775 3 18341618071358279214
-14279260 333 18409445895972733727
-14918687 75 18113617902561253578
-15247644 1 17095244713502801378
-15274700 256 18412262857146006186
-15392192 104 18409446961082223602
-16087824 20 9439412315824651955
-17686467 74 18272645745016709129
-20105231 36 18273217470384764510
-20501277 279 17132115732533943747
-21057603 130 17749111102161096671
-21102433 48 18040995141797717723
-21360443 89 18411979191899758099
-21792961 116 14634865327719130590
-21792965 270 17417235654631272616
-21895431 317 17822285748352496794
-22899556 10 17479474344326345489
-232437 2 18186802482927073642
-2835820 33 18413389838999550370
-3092352 35 18261112951617899722
-3986486 107 13623523563703740343
-3991529 128 10735881695151932559
-4173938 188 18342173380005082034
-4339292 15 18333167280636215603
-4353968 344 17385718076896251029
-437795 160 18412823590416222275
-5381727 24 18409730656081993106
-58083652 198 15647349528653616420
-59521270 166 9079116652672923473
-59521660 218 17895766213125922965
-59682541 35 17704069586021135120
-6691757 9 18335991899668781667
-9663363 56 18273213076765018085
-9962374 69 18040997362701211700
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-708.07
-42.68
-2.7
-1.34
-45.63
-0.98
--0.03
--31.56
-11.05
--9.37
-0.56
-1.96
--0.3
--1.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1531.738
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982466.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982466.sdf
deleted file mode 100644
index bfca1147d48d21c5f88a4bfdde3561a18e3f7f6a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982466.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-49830351
-  -OEChem-10052115193D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    4.2730   -1.5242    1.1741 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3641    0.4932    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8931    1.8126   -1.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6682    0.5203    1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5630    1.4221   -1.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7075   -0.7495    0.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5334   -0.9756   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8085   -0.6060   -0.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9919    0.0534   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2796   -0.2220    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0252   -0.8270    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3864    0.5134   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6003   -0.8656   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8347    1.0931   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7117    0.2465    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5850   -1.7241    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1172    1.5143   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2501   -0.0995    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0728   -1.6684   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4947    1.1608    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1553   -0.9394   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5095   -0.9110   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6279   -0.1364    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3050   -1.7054   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8098    1.0773    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5546   -0.2796   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0799   -0.1312   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5862    0.8052    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2280   -0.5702   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1850    0.7761    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4810   -0.1020   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4382    1.2443    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9266    1.3050    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0906   -2.4930    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9118    2.1370   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1464    0.5324    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7219   -2.2706   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3221    2.1873    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2749   -1.8667   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2179    0.4849    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7023   -2.3351   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7195    0.9436   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5048    2.1802   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8419   -1.5836   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5986    2.1121    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6679    1.0411    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9990    0.4791    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8139   -1.2641   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1599   -1.2773   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3459    1.1629    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3684   -0.4528   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5088    1.9496    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6193    1.3426    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8602    2.3208    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3473    0.6486    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 14  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 42  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 32  1  0  0  0  0
- 28 33  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830351
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-19
-16
-22
-17
-6
-4
-18
-21
-14
-5
-13
-20
-8
-10
-15
-11
-3
-12
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 0.04
-11 -0.05
-12 0.05
-13 0.05
-14 0.41
-15 -0.05
-16 -0.11
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.3
-21 0.12
-22 0.14
-23 -0.15
-24 -0.15
-25 0.26
-26 0.69
-27 0.12
-28 -0.14
-29 -0.15
-3 -0.62
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.37
-48 0.37
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.15
-6 -0.71
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-3 3 5 14 cation
-5 1 9 10 11 16 rings
-5 4 6 15 20 22 rings
-6 13 18 19 21 23 24 rings
-6 27 28 29 30 31 32 rings
-6 3 9 10 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.1496
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18411140217567857635
-10162869 55 18041273357600638303
-10533779 47 17095526154066278747
-11135609 127 16845282904597254392
-11443803 9 18060137639469145919
-11456790 92 17530964687416243597
-11607047 141 18060133186595804378
-12089408 11 18202561778756142007
-12236239 1 18340203090060653662
-12498461 61 15213303054276070489
-12522641 33 16200154283124990318
-12539745 222 14490464267290167911
-12664476 115 17968090928507122365
-12741549 16 16008742516333788412
-14150022 121 16298378025390681367
-14251764 46 17775283867625628994
-14294032 229 18059853923136458101
-14344974 52 16845565453262514705
-150020 25 14692571031303588855
-15131766 46 16011590388809437244
-15247644 1 11025803094359767169
-15419008 145 17822004277053880101
-15510794 2 14979953684480902375
-155225 1 17989488511784577809
-15840311 113 18343021104187410836
-16728433 281 14835021460360231251
-1818759 1 11025798695795621625
-20105231 36 12612746913603447680
-20505436 4 18131061632444750071
-20812841 46 18186799176197635240
-21057603 238 15793677909203861386
-21057603 43 18200590295233455474
-21362267 20 14634876370613507985
-21362267 313 17988081071775271954
-21591340 7 18412823612155114879
-22956985 138 11532131462318638841
-24771293 8 16917078741621076313
-24893992 56 18337391642896187339
-249057 3 17822013129028403675
-3092352 35 18410292519820424487
-3178227 256 17313101969606078690
-3711267 37 17988656190178359681
-395649 100 18130218359710214791
-45377200 153 13326554278489499229
-5028188 123 16128649761755230261
-54039377 194 10953459626933911883
-57303763 39 14490774389144659794
-6081469 158 15769781238842421160
-67123 10 17775283868021196571
-9962374 69 11963399569680346483
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.22
-36.38
-1.61
-1.43
-47.05
-0.11
--0.29
--15.72
-12.03
--0.49
--0.09
--1.42
--0.38
--2.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1429.224
-
-> <PUBCHEM_SHAPE_VOLUME>
-350.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982476.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982476.sdf
deleted file mode 100644
index bb90e070bfb92f7e2ac283382e7824020cbd0a7e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982476.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-49830356
-  -OEChem-10052115193D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-  -10.2987    0.3587   -1.2113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.8108   -2.0942    0.3270 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5074   -1.0883    1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7856   -0.0971    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5382    2.3473   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2046    2.1249   -0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9504   -0.3878   -0.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3866    0.6741   -0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2215   -0.1175   -0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5847    0.1445   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5936   -0.8930   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8586   -0.3802    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1724   -0.7642   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9848    0.4487    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1227   -2.1446    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4610    1.5331   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3207   -0.5738    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6498   -0.8292   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7483    1.8005    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5761   -0.5140   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0535   -0.4487    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7244   -0.7042   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3261   -0.0494    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9721   -0.1902    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4918    0.0721   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7747    0.2934    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6353    0.1174   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6003    0.2132    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8872    0.3037   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8522    0.3996    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9958    0.4449    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6057   -3.0947    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7135   -0.5195    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3001   -0.9757   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5430    2.5382    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6448   -0.3034    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1178   -0.7563   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3492    1.6003   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1706    3.1300   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2555   -0.4456   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1915    1.4713   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2238   -0.2120   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9365   -0.2515    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0368   -0.3444   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3856    1.1988    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5495    0.0070   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7650    0.1898    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9381    0.5096    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9648    0.5907    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 24  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830356
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-13
-15
-24
-18
-5
-22
-26
-6
-12
-16
-10
-4
-17
-21
-9
-25
-14
-7
-11
-19
-3
-2
-20
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.18
-11 -0.05
-12 0.04
-13 0.05
-14 0.09
-15 -0.11
-16 0.41
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.08
-20 0.12
-21 -0.15
-22 -0.15
-23 0.54
-24 0.69
-25 0.12
-26 0.3
-27 -0.15
-28 -0.15
-29 0.18
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.57
-40 0.37
-41 0.37
-42 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.73
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 5 6 16 cation
-5 2 10 11 12 15 rings
-6 13 17 18 20 21 22 rings
-6 25 27 28 29 30 31 rings
-6 5 10 12 14 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.2069
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894911832513585715
-10162869 55 18341887515983069175
-10165383 225 17676487259793340122
-10299344 5 17918274247523346499
-10533779 47 17895481332118249531
-106641 1 15574715816038751054
-11135609 127 15769484435633977056
-11315181 36 18202846557665016051
-11456790 92 18187638081931502192
-12089408 11 17346598547959057051
-12236239 1 17917706938199355454
-12664476 115 18333444339854322421
-12741549 16 17385719197656537716
-13553643 46 18336831893396242409
-14150022 121 17603580786538474797
-14251764 18 17847061074104707139
-14251764 46 16917067763241282342
-14294032 229 16988563460136569769
-14344974 52 15482379941270104835
-15183329 4 17060342929430111553
-15301273 46 16805039614472136903
-15419008 47 17385719193319261997
-15439362 3 17628341990454911400
-15461852 350 15841546397479350391
-15510794 2 17676207975313267411
-1577012 14 17704348858038475399
-15840311 113 17847057814351520160
-16120349 18 18411976975274419397
-16728433 110 8502367824345021070
-16728433 281 12678365720663760867
-1818759 1 12468639409218764017
-19315958 150 18114186319496898898
-19841028 212 12901811797363627944
-20157964 124 18411984650033070990
-21150785 3 12751239207725260631
-21591340 7 17918270969962101175
-21792934 111 16443062807365184287
-22224240 67 18113337514301225691
-23576562 1 16557892585288451881
-24771293 8 17560808702350088833
-24893992 56 17632289116464145251
-249057 3 18411701006187442823
-3092352 35 17918272056447013159
-3178227 256 18186800293073728738
-335352 9 16702300169856815464
-3383291 50 16154001218372863689
-397830 11 17896051000043781147
-4073 2 18041001807607741643
-4325135 7 18273214197070701381
-5381727 24 16845854585438304174
-5758199 1 17418094300403718919
-59682541 35 17022623095600185252
-9663363 56 15574711400749288279
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-607.04
-33.27
-1.58
-1.29
-38.53
-0.21
--0.04
-7.89
--4.45
--3.45
-0.08
-2.41
--0.1
--1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1315.528
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982506.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982506.sdf
deleted file mode 100644
index d81a0508be99c3f5a1b9816c126d27f823364074..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982506.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-15314616
-  -OEChem-10052115193D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -3.2092   -1.6582   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9129    1.0054    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7973   -2.7185   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7474    0.8056    0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5763   -1.2129   -0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0998    1.9704    0.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1111   -0.0943   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4764   -0.3642   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2535    1.2654    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3794    0.6746    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9035   -1.0667   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6121    1.6158    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2558   -1.5997   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2485   -0.6980   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6017    0.6388    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7703    2.2306    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7318    0.1416   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6561   -2.2657    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5479    1.3301   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6542   -2.1168   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9029    2.6569    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5294    3.2833    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3520   -1.8606   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0935   -1.5173    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8283   -2.7784    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4242   -3.0027    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5348    0.4708   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5881    1.5947   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0562    2.1876   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 17  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 16 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15314616
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.36
-10 0.4
-11 -0.15
-12 -0.15
-13 0.54
-14 0.08
-15 0.08
-16 0.16
-17 0.54
-18 0.28
-19 0.28
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-3 -0.57
-4 -0.57
-5 -0.49
-6 -0.62
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 5 8 10 13 17 rings
-6 6 7 8 9 10 16 rings
-6 7 9 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00E9AEB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.7424
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.811
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410289250563912977
-10616163 171 18411984688751093223
-10967382 1 18340206271887367934
-1100329 8 16896238314459485971
-11132069 177 18410289203298050440
-11471102 20 18340482283797663956
-11680986 33 18413390912482801051
-12500047 106 18261105262576160157
-13140716 1 18411982463878607657
-13214271 11 18411978082980303999
-13221675 6 18413108355364287852
-14115302 16 18188218615095833221
-14790565 3 18266748072389032204
-15196674 1 18411138047949846978
-15219456 202 18411418440373227049
-15375358 24 18410007710903898738
-15442244 35 18053666875994547152
-15536298 74 18272370837192043652
-16945 1 18340494373909159944
-200 152 17846208973630251869
-20645477 70 18130786711608400487
-21029758 11 18200304425507837433
-21267235 1 18339934808384719086
-21421861 104 17824255991178417146
-221490 88 18337397148458789034
-2334 1 18340206413526258705
-23402539 116 17749102305662009196
-23402655 69 18271516490935476733
-23419403 2 13027833391769035085
-23463225 33 18411138022090430924
-23559900 14 18411417268258722282
-2748010 2 18339919441192096605
-2871803 45 18336260253684017095
-3312278 4 18412547608597220713
-335352 9 18339361842546133588
-34934 24 18411130307975615980
-350125 39 18193844957750091985
-3545911 37 18410857650783191269
-4072396 5 18265877113134205672
-495365 180 17845068779692687057
-5104073 3 18411418414756424466
-57005193 9 18341040835556738084
-69090 78 18341888550748284557
-7364860 26 18343861126122053776
-8809292 202 18334862705564045139
-9709674 26 18341897325097789327
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-357.57
-7.87
-2.53
-0.74
-0.88
-0.69
--0.01
-0.21
--0.55
-0.55
-0.18
-0.5
-0.04
-0.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-802.071
-
-> <PUBCHEM_SHAPE_VOLUME>
-191.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982541.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982541.sdf
deleted file mode 100644
index 42309434b7ce359afe8d7f4cc2140664ee4a7e16..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982541.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-49830931
-  -OEChem-10062121533D
-
- 49 50  0     0  0  0  0  0  0999 V2000
-    3.5791   -1.6480   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5910    2.3837   -0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3913   -2.7198    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5221    2.4471   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6928    0.2108   -1.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8385   -0.1536   -0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1869    2.9518    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3628    0.0639    1.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0502    0.0490   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0459    0.2671   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6743   -2.5954   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7790    1.1178   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2558   -1.2406   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3673    1.1053   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1130   -0.3672   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0344    1.3230   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1903   -1.4615    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7134    0.8970    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9342    0.6137    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4139    1.8963    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1068    2.1551    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9190   -0.3926    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8669   -3.2316    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4569   -3.6310   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3787    3.4158   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2756    0.3101    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6123   -3.7661    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1988    1.2205   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1483   -0.5131   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9909   -2.1423   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2109   -0.6835   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6619   -2.0345   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3155    1.6768    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6888    3.1521    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6481   -0.5598    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1816   -3.9917   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2769   -2.4846    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5276   -3.7024    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0284   -3.1474   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7942   -4.3785   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1839   -4.1443   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1401    2.7972    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7831    3.8753    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4474    3.2659   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1538    3.5361    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0992    4.3540   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8351   -3.8924   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5426   -3.6225    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9011   -4.6971    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 42  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 26  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830931
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-70
-15
-89
-80
-67
-64
-36
-34
-45
-72
-12
-84
-26
-68
-79
-27
-10
-1
-74
-52
-60
-87
-73
-40
-76
-6
-25
-82
-17
-61
-53
-41
-14
-55
-50
-83
-65
-63
-88
-18
-57
-20
-75
-81
-66
-2
-9
-28
-11
-54
-39
-85
-69
-56
-30
-51
-31
-35
-47
-32
-58
-4
-7
-59
-33
-43
-86
-5
-21
-77
-62
-49
-44
-48
-38
-46
-16
-24
-19
-42
-71
-13
-78
-8
-22
-23
-29
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 0.44
-11 0.28
-12 0.08
-13 -0.15
-14 0.4
-15 0.39
-16 0.54
-17 0.08
-18 -0.15
-19 0.07
-2 -0.36
-20 0.1
-21 -0.15
-22 -0.15
-25 0.28
-26 0.48
-27 0.28
-3 -0.36
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.57
-42 0.4
-43 0.4
-5 -0.73
-6 -0.62
-7 -0.9
-8 -0.56
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 acceptor
-3 11 23 24 hydrophobe
-6 6 14 15 19 20 21 rings
-6 9 12 13 17 18 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1300000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.8847
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.948
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 18049446933298868662
-1100329 8 15887153744414639661
-11370993 144 18341616949986205573
-11552529 35 18130508647405492943
-12107183 9 17626393324715243625
-12422481 6 18269536296553884250
-12596602 18 17203611522889701235
-12892183 10 18342181106804162765
-13402501 40 18333733528766350506
-13533116 47 18413388727151562759
-13583140 156 18202278126236280537
-13911882 115 18412830170712769358
-14178342 30 18334859450142183253
-14790565 3 18268708493210731476
-16126227 98 17545884188950009632
-16994733 274 14404316505152776130
-17349148 13 14996278089925443064
-17780758 139 18334008419642378057
-17913733 40 17989199357174363218
-1813 80 16950575367445028285
-20739085 24 18336263535398143340
-21065198 57 18410858728973223317
-21065199 12 18411703201200632493
-21197605 99 18123192565284951554
-21673915 165 18265053716011072443
-23559900 14 18268427936786725148
-3117164 225 18055648221971291921
-3178227 256 18413106178712804488
-3737641 26 18270967834759635166
-4073 2 18409166584735782824
-5104073 3 18339079263826177025
-6371380 46 17904763280573203317
-6823239 73 18339931394376602062
-7097593 13 18337963376084304005
-9709674 26 18411136901051251927
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-512.25
-12.94
-4.45
-1.31
-1.84
-2.57
-0.16
--0.12
--5.14
--0.58
--0.04
--0.17
-0.35
-2.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1081.315
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982563.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982563.sdf
deleted file mode 100644
index 8ad61ebbf0e921350d069a1a43ae2f9426a8c281..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982563.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-49830609
-  -OEChem-10062121533D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-    2.1618   -4.7312   -0.6367 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0392   -0.4492    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5235    1.9297   -0.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0694    0.8341    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3409    1.1363   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1134   -1.3079    0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2367    2.4686   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6430    1.2817    0.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2303    1.5469    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7760    1.3160    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2608    0.9440    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5155    3.0519    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3856    0.8738    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3141    1.8409   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8601    0.3165   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8233    1.0703   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9113   -1.0040    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7820   -0.1800    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9606   -1.0092   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8623   -1.9640   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1130    0.0913    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0310    1.6692   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6315    2.0910   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0451    2.3620   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8776    2.2703    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4044   -2.2739   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2983   -2.5886    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8902   -1.0204    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6170   -3.2087   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7231   -3.5235    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1808   -3.8335   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0800    1.7311    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5740    0.2389    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2754    1.0933    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2080    1.4462   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7819    3.5244    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5082    3.2187    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4895    3.5803    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7042    1.3179    3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4059    0.9879    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1658   -0.1985    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2518    2.4601   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8459   -0.5452   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9874   -0.8870   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7483   -2.0778   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9671    1.6042   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0624    2.8884   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0226    2.8640   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3501    3.2441    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8352   -1.8058   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6418   -2.3572    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8740   -0.6652    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0220   -1.8387    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3456   -1.3915    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9727   -3.4517   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1630   -4.0096    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830609
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-48
-53
-46
-62
-21
-69
-66
-31
-38
-16
-8
-29
-50
-42
-68
-33
-44
-67
-28
-26
-61
-3
-20
-19
-15
-52
-56
-18
-2
-41
-49
-30
-34
-27
-5
-55
-4
-43
-59
-24
-64
-32
-7
-58
-40
-37
-57
-45
-23
-6
-11
-54
-36
-60
-63
-12
-65
-9
-10
-25
-39
-51
-70
-47
-14
-35
-17
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.37
-11 0.28
-14 0.72
-15 -0.2
-16 0.36
-17 0.17
-18 0.1
-19 0.28
-2 -0.56
-20 0.05
-21 0.47
-22 -0.15
-23 -0.18
-24 0.16
-25 0.02
-26 -0.15
-27 -0.15
-28 0.06
-29 -0.15
-3 -0.87
-30 -0.15
-31 0.19
-4 0.33
-42 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 8 acceptor
-3 4 6 18 cation
-3 9 12 13 hydrophobe
-4 3 5 7 14 cation
-5 4 6 15 17 18 rings
-6 20 26 27 29 30 31 rings
-6 4 8 18 21 23 25 rings
-6 5 7 14 16 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.0386
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.94
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 14288423185305138988
-10816530 23 17983849271175081456
-11370993 144 18200304541788335680
-11552529 35 17619608612391690600
-11578080 2 16589700146456465551
-11582403 64 17203886379432630637
-12293681 160 15813098350154098444
-12422481 6 18261384512327405465
-12553582 1 17531792675975707384
-12633257 1 18198616829545967520
-12741549 16 17123653680298245195
-12788726 201 17399810787237363559
-12839892 36 18264497355022487707
-12925494 130 18197214746468344153
-13004483 165 16978414168304624375
-13402501 40 18338240362978777102
-13583140 156 16628264683772076000
-13692114 37 18340493391116672819
-14020679 6 17630598131683512457
-14739800 52 17631464371617626201
-14840074 17 17968370247325626724
-15420108 30 18341886373237256591
-15484559 13 16018530248464470572
-15775530 1 17539108576779877413
-16110190 28 18115586080036087812
-1813 80 16950560004189313348
-21033648 29 18200868586857749584
-22182313 1 17824538570310057765
-23419403 2 17975687291065831813
-23559900 14 18116731621044302119
-23728640 28 18050845821157876154
-3298306 158 18120070811766177670
-3411729 13 18340208475585269353
-3493558 16 17769941177544200649
-5171179 24 17761477111517224637
-5265222 85 18338811125477645100
-5385378 56 18270410390848643001
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-594.94
-11.68
-4.74
-2.16
-0.72
-5.15
-0.36
--5.7
--8.26
-2.53
-1.26
-1.07
--1.19
-1.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1293.418
-
-> <PUBCHEM_SHAPE_VOLUME>
-328
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982610.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982610.sdf
deleted file mode 100644
index 73afd91ed6c3676aadb8bc348808e9ba48ca58dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982610.sdf
+++ /dev/null
@@ -1,226 +0,0 @@
-136027071
-  -OEChem-10062121533D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -2.7281    3.4656   -0.4619 I   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9012    1.9722    0.7899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0102   -2.6171    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8012   -0.7235    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3696    0.9623   -0.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0901   -0.5511    0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6454    0.6411   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3183   -0.2124   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5391   -1.2673    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7434   -0.3154   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0106   -1.4085    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8252    1.4310   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0039    0.8057   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5340    0.7539    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3434   -1.4858   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9245    0.6530    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7339   -1.5866   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5246   -0.5173   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3806   -2.3266    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0225   -0.9432    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9583    1.3186   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0741    1.6693    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7580   -2.3333   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2014   -2.4966   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6069   -0.6100   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 13  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027071
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-2
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.09
-10 0.05
-11 0.64
-12 0.14
-13 -0.04
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 0.15
-2 -0.18
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.57
-4 0.29
-5 -0.57
-6 -0.54
-7 0.14
-8 0.17
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 hydrophobe
-1 3 acceptor
-1 6 donor
-5 4 5 7 8 9 rings
-6 10 14 15 16 17 18 rings
-6 4 6 7 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BBF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.8757
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.572
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18337655444335773898
-10608611 8 18412542089822922420
-10646746 165 18337108969418054332
-10670039 82 18262811778139015068
-11132069 177 18261111880772740021
-11405975 8 18338234865103750466
-11595378 159 17749376053776705544
-11615757 297 17203612605284510042
-12107183 9 17684638840947561554
-12173636 292 18335980853313264661
-12390115 104 18126018061487266649
-12403259 415 18339644442894452948
-12500047 106 18263925427848718581
-12507560 40 18413387631618429892
-13081056 2 18341332214849592924
-13214271 11 18340763844436181351
-14178342 30 18186518791567831922
-14289901 80 18260554432888572826
-14866123 147 16254769998258735326
-15042514 8 18334586767533648963
-15196674 1 18412263938855239922
-15219456 202 18342739615624093918
-15375358 24 18412544310157575126
-15536298 74 18413390930089964190
-15961568 22 18115590482330633396
-18186145 218 18128542574158620112
-200 152 17561360664832752207
-20510252 161 18340769248017061065
-20645477 56 18336832970487930653
-20645477 70 17489308530141369782
-21065198 57 18410855417642816462
-21065199 12 18411700989239545778
-21065201 7 18334295336347797506
-21267235 1 18410023121268091046
-221490 88 18341621412647104198
-22182937 141 18198065776873560649
-22943178 12 18342457015423928582
-23402539 116 18262509402911807950
-23557571 272 18340776957230117436
-23559900 14 18198622130110337614
-245318 6 16665444725364012676
-335352 9 17977666403252886902
-3545911 37 18411984654639053772
-4214541 1 18338800009484850788
-474 4 16734125607470350236
-495365 180 17702365300549309538
-5104073 3 18411419505736269794
-5281201 14 18201163152836788196
-6438718 38 15553337894963477857
-69090 78 18343299254026088759
-77779 3 18412546500759434766
-9709674 26 18270403789130760358
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-363.42
-9.74
-2.96
-0.75
-5.74
-1.6
--0.02
-2.33
-0.54
--2.41
--0.04
-0.24
-0.11
-1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-777.663
-
-> <PUBCHEM_SHAPE_VOLUME>
-207.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982660.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982660.sdf
deleted file mode 100644
index e1dad3918b82752e262b47bce428d247f304921e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982660.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-49830684
-  -OEChem-10062121533D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    7.0902   -0.5910    0.0015 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5564   -1.6874    1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5582   -1.6874   -1.0842 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1056    0.9864    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1265   -1.2178   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7327    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8955   -2.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3898    1.1059   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5656    0.1467   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1413   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8121   -0.6852    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1657   -1.2105    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4596    1.1279   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4859   -0.7684    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5305   -2.0437   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8026    0.5922    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7886    1.5418   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5993   -2.9168   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6498   -0.0873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7965    1.2584   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9034    0.3420   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2993    2.5495    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5048    1.5903   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6804    2.7100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7571   -0.8820    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3588    2.3906    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7085    1.9109   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2947   -1.4978    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5541   -2.4983   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9489    1.1956    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9601    2.6126   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4420   -3.9906   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8564    1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6514    3.4201    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5821    1.7147    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1134    3.7058    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9784    2.8684    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9788    2.8678   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4457    2.5230    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 26 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830684
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-28
-20
-33
-5
-13
-11
-34
-12
-6
-9
-27
-7
-19
-2
-10
-18
-3
-31
-14
-22
-17
-32
-4
-36
-30
-35
-24
-16
-23
-15
-25
-26
-8
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 0.16
-19 0.69
-2 -0.34
-20 0.43
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.28
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.37
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-4 -0.36
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 14 16 17 rings
-6 7 10 11 12 15 18 rings
-6 9 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6316
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17689999355972638823
-10595046 47 18193556902925435156
-10835480 77 18271802484070297552
-11315181 36 17489872656678219243
-11405975 8 18410009979031727122
-11719270 70 17846779585605181486
-11796584 16 18342459266235166130
-12107183 9 18336821979618784090
-12236239 1 18260828228416330905
-13073987 5 18265051508239282498
-13167372 99 18412827975541414977
-13167823 11 18337951311357801330
-13785724 45 18124598579418050958
-14117953 113 18201443524439927622
-14257110 125 18410292489834261521
-14341114 176 18336831982249742156
-14904525 67 15430031076090859878
-14933364 13 18408325509648078549
-15183329 4 18341899575808156936
-15196674 1 18338799021457541984
-15419008 42 18057040199127687532
-1577012 14 18411699923808321885
-17844677 252 18338242668906307200
-1813 80 16877937282817817716
-18335252 114 18412254018056462013
-19611394 137 17969518164020533745
-20281389 69 18335421279341612385
-21033648 29 17916011537664834384
-21065198 57 18267021850350954744
-21236236 1 18340768256238181679
-21279426 13 18412266133615196398
-21315764 268 18336823190678956653
-21585482 111 18047472228545363605
-21774942 28 17273987839437950665
-21859007 373 17968933068604278781
-23559900 14 18343297089209227112
-23569943 247 17314212385449432594
-249057 3 18411138030464133204
-2838139 119 18412539904212193693
-3004659 81 18409168823099175944
-3103668 31 18043529400484031060
-335352 9 18410855455870293581
-350125 39 18335980878814198497
-3545911 37 18410012131000337197
-4073 2 18042126625688701626
-4144715 1 18116723008880493537
-4214541 1 18410574023822052516
-5104073 3 18338234972208823530
-531348 171 18201999971522790111
-559249 180 18411698794279512611
-59755656 215 18411140190706141262
-59755656 520 18334852819208816711
-6299153 45 18339082575425459689
-633830 44 17677328450053649922
-9965369 4 18410854348000677193
-9995097 60 18413389843299980934
-9996256 80 18339923818043501959
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.58
-19.92
-2.93
-0.65
-2.86
-0.13
-0
--5.97
-0
--0.68
-0
-0.31
-0.1
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.18
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982700.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982700.sdf
deleted file mode 100644
index 82f5210480f05d1da2418ea64922ede58ff13928..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982700.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-49830995
-  -OEChem-10062121533D
-
- 57 58  0     0  0  0  0  0  0999 V2000
-   -1.2131    3.1889    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1218    0.0618    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0212   -2.4490   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0014   -2.4136   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6817    1.8795    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1320   -2.0006    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6102    3.0036    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3739    3.1564   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5936    2.8251    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6936    2.0923    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2171    0.6238   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5612    0.8843    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4696   -0.4853   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9884   -0.3811   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4507    3.3364   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8919    2.6647    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9483    1.0285    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8399   -1.4929   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2152   -1.7283   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7755   -0.0892    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2226   -1.3471   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9853   -3.1675    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3126   -2.9155   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1355   -1.8122    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4778   -1.6249   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8742    0.3020   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2886   -3.1403    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0453    3.9281    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0203    4.0407   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0435    2.3101   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2653    1.9728    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2387    3.7114    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2943    0.5694   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0410    3.5474   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7641    4.1747   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8601    2.4371   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2067    3.4977    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6309    2.6489    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3250    1.7306    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3949    2.0048    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4367   -2.4894   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4567   -3.9911    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1541   -3.4506    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2156   -1.3699    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8893   -3.8483   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1264   -2.6443   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5910   -0.8615    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3052   -2.0622    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3432   -1.3438   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0500   -0.8328    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0699   -2.5448   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5540    1.2351   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7657   -0.5324   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9285    0.3929   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3596   -3.5194    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7991   -2.4839    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9414   -3.9884    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 41  1  0  0  0  0
- 20 21  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830995
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-19
-10
-23
-22
-8
-45
-43
-27
-37
-40
-6
-21
-24
-31
-3
-49
-29
-15
-50
-9
-14
-16
-47
-12
-26
-48
-4
-13
-35
-25
-20
-46
-36
-17
-18
-39
-11
-33
-30
-38
-42
-41
-28
-34
-32
-44
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 0.54
-11 -0.04
-12 0.09
-13 -0.01
-14 0.03
-17 -0.15
-18 -0.15
-19 0.62
-2 -0.36
-20 0.08
-21 0.08
-22 0.3
-26 0.28
-27 0.28
-3 -0.36
-33 0.15
-4 -0.57
-40 0.15
-41 0.15
-44 0.37
-5 -0.47
-6 -0.73
-7 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 15 hydrophobe
-1 16 hydrophobe
-1 2 acceptor
-1 25 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-6 12 14 17 18 20 21 rings
-6 5 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.3273
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.775
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18120388566981108142
-10906281 52 18127422146330224159
-1100329 8 18267308630113507681
-11045515 52 18114745906827679998
-11578080 2 17386830743180569142
-11963148 33 17688026835394818763
-12553582 1 18124898788646078247
-12839892 36 17978214290782284027
-13004483 165 18046897191435009186
-13140716 1 18412832387052862507
-140371 6 18269282270348898847
-14787075 74 18187087243823181058
-14790565 3 17044581137809261152
-14955137 171 18131073719035841806
-15042514 8 17834114143386921411
-15927050 60 17909268332395469926
-17980427 23 17488746662477398273
-1813 80 17968369070657562040
-19591789 44 18123756618943721198
-20510252 161 17333929747134076232
-20600515 1 18197790890207136478
-20642791 13 17912926085141840285
-20642791 178 18335998501175887940
-20771845 171 17608651944360490887
-21033648 29 17130404818841820107
-22956985 138 18262794185404201122
-23366157 5 18186803629440560303
-23419403 2 18192685904785080668
-23557571 272 17984708809995030606
-23559900 14 18408598184605740187
-25147074 1 18272101461349780761
-335352 9 18338514145853202911
-43471831 8 18123470741847097577
-4409770 3 17395565100364138340
-469060 322 18116439146730173864
-5104073 3 18270973448577388067
-7364860 26 18343582957942892497
-81228 2 17620215142813547410
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-522.21
-10.4
-5.13
-1.42
-1.34
-1.4
--0.13
--9.13
--0.07
--4.32
--0.01
--0.89
-1.48
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1078.584
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982711.sdf
deleted file mode 100644
index ab73f441bc7c8679a3c407b85a18fd4b37e22551..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982711.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-49830274
-  -OEChem-10052120433D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    0.9040    2.4632    0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2629    0.3968    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7842   -2.0721   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4803   -0.3613   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2780    0.3868   -1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9387   -0.8288    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0613    0.0410   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4703   -0.5542    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1958   -0.7653   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4143   -2.1224   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2567    1.4315    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1483   -0.4235    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1613   -0.4172   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2082   -0.0191    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5173   -0.1560    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5302   -0.1497   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5677    1.9046   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6089    0.9861   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6354    0.2594    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9067   -3.0778   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3975   -2.8753   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6243   -0.5261    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6465   -0.5150   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0232   -0.0584    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0014   -0.0553   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7813    2.9689   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6375    1.3373   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8453    0.2952   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2729    0.5881   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830274
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.3
-11 0.18
-12 -0.15
-13 -0.15
-14 0.09
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 0.54
-2 -0.57
-20 0.15
-21 0.27
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.37
-3 0.03
-4 -0.57
-5 -0.8
-6 -0.05
-8 0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 5 donor
-3 3 4 9 cation
-5 3 6 7 9 10 rings
-6 4 7 9 11 17 18 rings
-6 8 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.2032
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.633
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18342464742001483369
-10411042 1 17978510837327542486
-10688039 33 17967533441467563901
-11471102 20 18410292514881183940
-11796584 16 14979965765696515708
-12236239 1 17704071785086484710
-12633257 1 17241317105321832952
-12730499 353 18260835899027922915
-13140716 1 18265608961346676194
-13581323 91 14779259821713030770
-13583140 156 18409449232787152551
-13760787 19 18060415833354333479
-14386348 63 17748830708698505755
-15342168 16 18190184666382501420
-15375358 24 17967532376251629971
-16752209 62 16271929281553150835
-16945 1 18410856560489258510
-17834072 33 18343014528159957831
-1813 80 17699582342363068606
-18186145 218 18411976970636684270
-18785283 64 17751936945170014925
-19862831 5 17489871569729720054
-200 152 18202562882572903379
-20600515 1 15936415563020990487
-20645476 183 17846775256510099719
-20645477 70 18412545370935564526
-21033648 29 17895181217421492317
-21267235 1 18341059523302477238
-22289505 5 18335692798067179645
-22854114 59 18186521011949625943
-23402539 116 15339117922920577041
-23402655 69 18272651263753648478
-23557571 272 16660923283745239246
-23559900 14 16877945979831660114
-25 1 18408881875880566446
-3060560 45 18273498962045381686
-335352 9 18411138057151633750
-3545911 37 18409452509419710579
-4072396 5 18335124394232812010
-4409770 3 15464135362694919247
-474 4 18339642347103062032
-5104073 3 18336826493281512803
-542803 24 17704073992968563779
-602551 16 16153999048433294353
-77492 1 17703791413974482322
-8272917 22 18270970046140375647
-9981440 41 16764482178314719544
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.07
-9.82
-1.89
-1.03
-6.93
-0.29
-0
-2.29
-0.15
--2.29
-0
-1.17
--0.03
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-825.755
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982753.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982753.sdf
deleted file mode 100644
index 9210b762418e866ef8829f4c304e9f106539d65b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982753.sdf
+++ /dev/null
@@ -1,453 +0,0 @@
-9928802
-  -OEChem-10052120433D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-   -0.3518   -4.0448   -1.7855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8999    3.1470    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2378    1.5083    0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9752   -2.1280    0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0380    0.8044    0.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3044    0.1129    0.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7098    2.4305   -1.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7636    0.2288    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7832   -0.7661   -0.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1480    0.4343    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8963   -0.4414   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2265    0.7580    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2656   -0.2721   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9157    1.7732    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5215    3.0575   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3383    1.1196    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8263    3.3438   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7802    2.3619   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1892    2.6713   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2601   -1.2868    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4254   -1.9023   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0503   -2.0754    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3813   -3.2932   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0062   -3.4663    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1719   -4.0752    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1093   -0.1515    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8263   -0.7563   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4415   -0.4711    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1099    1.2420    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6395    0.4852   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9541   -1.2240   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2041    0.7946    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0559    1.7549   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9943    0.0427   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6202   -1.2328   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8929    2.1518   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2344   -2.3505    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8482   -2.1979    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2638    3.8284   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1204    4.3348   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1218    0.4615    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8146   -1.3019   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7047   -1.6148    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1468    2.0486   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6820    2.6306   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6214   -4.0753    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1478   -5.1601    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 37  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 44  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 39  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 19  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9928802
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-598
-431
-499
-626
-546
-741
-427
-3
-76
-211
-591
-108
-618
-538
-299
-555
-349
-381
-107
-370
-423
-26
-304
-185
-510
-347
-592
-609
-769
-383
-25
-558
-206
-285
-443
-698
-87
-417
-375
-645
-181
-300
-203
-33
-325
-759
-265
-421
-629
-635
-191
-160
-225
-705
-476
-41
-472
-716
-156
-250
-706
-239
-96
-189
-342
-354
-519
-11
-500
-345
-768
-186
-781
-209
-309
-142
-67
-45
-190
-714
-208
-366
-91
-221
-134
-82
-222
-506
-138
-725
-113
-47
-692
-391
-318
-15
-133
-121
-154
-627
-43
-454
-549
-334
-520
-727
-6
-508
-62
-50
-396
-494
-176
-31
-123
-313
-193
-482
-412
-685
-28
-65
-30
-539
-68
-343
-764
-21
-587
-699
-365
-466
-159
-127
-14
-210
-55
-137
-197
-22
-617
-64
-147
-187
-53
-711
-152
-424
-223
-608
-16
-131
-102
-420
-188
-149
-479
-578
-428
-2
-280
-42
-563
-241
-5
-496
-18
-4
-49
-40
-346
-164
-126
-272
-202
-69
-556
-100
-12
-330
-350
-572
-341
-477
-85
-19
-37
-118
-139
-10
-7
-13
-9
-544
-98
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-14 0.41
-15 -0.15
-16 0.41
-17 -0.15
-18 0.09
-19 0.54
-2 -0.57
-20 0.1
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-25 -0.15
-3 -0.87
-36 0.4
-37 0.36
-38 0.36
-39 0.15
-4 -0.99
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.37
-45 0.37
-46 0.15
-47 0.15
-5 -0.62
-6 -0.6
-7 -0.8
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 3 5 14 cation
-6 20 21 22 23 24 25 rings
-6 5 14 15 16 17 18 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0097806200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.7437
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 17693368941640036784
-107951 10 17532669935550730499
-11014199 57 17836368516171028886
-11069576 57 16329616610403140534
-11135609 187 18266726996831549693
-11578080 2 17700123593999117209
-12553582 1 18122628528751588374
-12788726 201 18187362164167764387
-13140716 1 18122626325623075019
-13726171 33 18195837191748493788
-13785724 45 17905913696344009507
-138480 1 16536794738797577451
-14117953 113 18127696135047836159
-14251757 5 18335990804351790004
-14790565 3 17977953379904264841
-14844126 61 18336529595478045354
-1813 80 18048885383314459410
-19319366 153 17531528663934927656
-19591789 44 18192994820877174105
-19930381 70 17401205573560722587
-20028762 73 18342170095114729431
-2255824 54 16608293334779556001
-22849339 104 18337686238523305222
-23557571 272 18342176670182138680
-23559900 14 18339644418005279404
-23598288 3 18041860483133424457
-3298306 158 17835799703328064965
-550186 72 17978504562122217512
-59025328 239 17051863693030105399
-6287921 2 17553767661228379002
-7097593 13 17404030708954863947
-9709674 26 18342167886715607336
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.58
-8.58
-5.79
-1.27
-10.45
-0.75
-0.2
-1.44
--0.94
--7.77
-1.49
--0.05
-0.65
-1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1022.742
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982866.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982866.sdf
deleted file mode 100644
index 2962552d24161d1989791618ae1afc708f9d2a81..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982866.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-49831004
-  -OEChem-10052120433D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -5.1971    2.7671    0.4182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4412    0.8163    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3003    0.5385   -0.9401 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2552    1.3755   -0.8252 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1139   -1.8170    0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5084   -4.1896    0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6521   -0.7833   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2512    0.5625   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5975    1.0590   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9920   -0.7659   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0643    1.0953   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2955    1.7389   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0692   -1.9753   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1329    0.6563   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2740    2.0512    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3124   -3.1919   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4109    1.1733   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5520    2.5682    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6204    2.1293    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4514   -4.2753   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7797   -2.9489    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0769    1.4158    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4613    1.7566   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1986    0.2149   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7444   -1.5423   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7093    2.6014    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2831    2.0908   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9899   -0.0833   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4543    2.4030    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1424   -3.3232   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2339    0.8228   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7008    3.3119    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2298   -5.2721   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6239   -2.8504    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0800    1.7620    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4786    2.2496    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1662    0.6635    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831004
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-15
-25
-4
-6
-27
-22
-18
-23
-2
-14
-9
-19
-28
-17
-24
-5
-3
-10
-8
-11
-7
-13
-12
-21
-20
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 -0.3
-11 0.05
-12 0.28
-13 0.36
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.56
-20 0.16
-21 0.47
-22 0.28
-25 0.15
-28 0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.71
-5 -0.62
-6 -0.62
-7 -0.05
-8 0.23
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-3 5 6 21 cation
-5 3 4 7 8 10 rings
-6 11 14 15 17 18 19 rings
-6 5 6 13 16 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.0701
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18265316481961990778
-10319926 262 18270105959957751992
-1100329 8 18193279589603891798
-121448 382 18342730836679461357
-12549972 3 18060147548612266922
-12553582 1 17689164821729327430
-12643181 29 18337684019254854270
-12788726 201 17829617502223352634
-13004483 165 17832709345620713923
-13052359 8 18335697299308683759
-13140716 1 18264772064724307843
-13692114 37 18341327821230320935
-138480 1 17399524424788063815
-13955234 65 17978517434169696281
-14081887 123 18197497531346133042
-14178342 30 18335976584569394134
-14787075 74 18130781278907534041
-19784866 34 18341046311957110325
-20645477 70 17827366471483327893
-21049683 118 18337933650014515768
-212916 134 18340759373708126800
-2255824 54 17906181646315029279
-23419403 2 17127892692570012235
-23557571 272 18199483232208167180
-23559900 14 17615408061477692617
-23598288 3 17898030154748018556
-2748010 2 18192458344701609110
-283562 15 17829334927761452966
-3091708 16 8835494545433625839
-3380486 145 17190084450365767271
-352729 6 18337962314604824900
-4340502 62 18337679611916729385
-4409770 3 18265052629273466543
-474 4 18339931402555119076
-58807428 26 18337100160392573120
-59755656 520 18409448064255296588
-7364860 26 17906739098520186703
-79837 15 18409730659775184321
-81228 2 17973464357495285694
-84936 182 18055918684403974624
-90316 7 17907304604032305802
-9981440 41 18342727529486052546
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-428.83
-8.05
-5.06
-1.29
-2.24
-7.63
--0.32
--11.11
--2.27
--2.02
--1.3
-1.05
--0.42
-0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-920.885
-
-> <PUBCHEM_SHAPE_VOLUME>
-239
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982874.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982874.sdf
deleted file mode 100644
index b351f54f1c59142671c29eb7d7fb6d390849a503..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982874.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-24952851
-  -OEChem-10052115193D
-
- 47 52  0     0  0  0  0  0  0999 V2000
-   -5.5050   -1.3014   -1.0315 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7441    5.1619    1.0391 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9385   -1.3601   -0.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0891   -2.7472    1.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0708   -2.2311   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0416   -1.3526   -0.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7068    0.7773   -0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0315    0.6905   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2199    1.8466   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8896    1.9299   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3322   -0.5627   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6673   -1.4539   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7513   -2.1499    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7875   -2.3252    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4594   -0.8691   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6672   -1.1969    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6453   -2.6435    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9458   -0.6233    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5782   -2.0681    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3803    0.6903   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0482   -0.4723   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5750    1.8420    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3623   -2.6812   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6426   -2.8388   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0033    2.0038    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3630    2.8016   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2197    3.1252    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5795    3.9231   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0079    4.0849    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9977    0.5134   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6335    2.4364    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1403    1.7688   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2596    1.8976   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7531    2.5774   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9877   -1.1720   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4429   -0.3481   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3984   -0.1971   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7046   -3.3177    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4585   -2.3112    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6939   -2.8089    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5098   -1.7433   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6408   -3.4648   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1275   -3.7877   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1622    1.2728    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7993    2.6900   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2244    3.2523    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4134    4.6700   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 40  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24952851
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-13
-17
-5
-16
-2
-19
-15
-18
-14
-3
-11
-4
-6
-8
-12
-10
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.16
-10 -0.2
-11 0.35
-12 -0.15
-13 0.27
-14 0.23
-15 -0.15
-16 0.05
-17 -0.15
-18 -0.2
-19 -0.15
-2 -0.19
-20 0.17
-21 0.24
-22 0.05
-23 -0.18
-24 -0.05
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 0.05
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.1
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.88
-6 0.33
-7 -0.57
-8 -0.19
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 donor
-3 6 7 21 cation
-4 3 4 5 13 cation
-5 1 6 21 23 24 rings
-5 3 4 12 13 14 rings
-5 6 7 18 20 21 rings
-6 12 14 15 16 17 19 rings
-6 22 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017CC01300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.3161
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.958
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16698892882502375042
-10675989 125 18054511584810343633
-10940486 97 17691128136905751790
-1100329 8 18266177219326228809
-11578080 2 17679548286936996869
-12403259 327 12324533081423219126
-12788726 201 18266752293824010117
-13009979 54 17973425625401687411
-133893 2 18126575750226362099
-13402501 40 18053099820375034088
-13965767 371 16318924293925113944
-14068700 675 18335411332308150614
-14787075 74 18191874624238631303
-14790565 3 17981050717804117449
-14931854 50 18336557113317771156
-14932702 115 16966362417401295316
-14955137 171 18198085650293426571
-15297060 5 17121409542579335984
-15420108 30 17183902472319513602
-15968369 26 17975391809863034721
-18681886 176 18340759404021207338
-19311894 1 17764608525165007350
-19319366 153 18113898226534630851
-20642791 105 17686881840373549001
-20642791 239 18409173229430095313
-20642791 35 18269836592034509453
-20775438 99 17192054766508118510
-21033650 10 18050308976654301606
-2132832 1 18116417177344999418
-23557571 272 17844801499609243714
-23559900 14 18338504266516435370
-238918 7 16900177357604611539
-3298306 158 17549262987384768317
-463206 1 18409453569997441105
-532947 4 17908986856796370725
-5895379 119 18124604072617289070
-6669772 16 17692807511967102245
-70251023 43 18341060618187361010
-7164475 11 18268148660875695534
-7471813 234 18337379466527305110
-9981440 41 17898295150420628410
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-568.48
-8.78
-5.62
-1.6
-2.6
-6.11
--0.18
--6.56
-5.21
--1.71
--2.17
--0.88
-0.25
--1.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1276.669
-
-> <PUBCHEM_SHAPE_VOLUME>
-307.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982880.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982880.sdf
deleted file mode 100644
index d8c6c6dd326dbfafde1d4fcb41121acb80f35c43..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982880.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-49830719
-  -OEChem-10052115193D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -3.7238   -1.7288   -1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5270    2.1505    2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9456   -1.1406    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4561   -2.0174   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6279   -0.9843   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0800   -0.7060    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8649   -2.0238    0.8498 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9231   -0.1941    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5820   -2.2746    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1036   -2.0593    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2890   -0.9093    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6911    1.1607   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7927   -3.4225    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4801   -3.3595    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4145   -0.7780   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9911    0.0748    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8184    1.1904    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3415    1.6476   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8164    1.9834    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2419    0.3376   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9439    1.3217    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1173    2.9575   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5920    3.2931   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2426    3.7802   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1733   -1.5638   -3.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4149    3.2646    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9405   -2.8864   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2508   -4.3401    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1748   -4.2117    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1373   -0.0142    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0255    1.0190   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3039    1.6249    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1207    0.4453   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6285    2.1616    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6234    3.3366   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9112    3.9339    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0679    4.8000   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5401   -0.6387   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0794   -1.5550   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4942   -2.4081   -3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4222    3.8398    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4206    2.9569    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0319    3.9284    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830719
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-5
-52
-39
-28
-24
-19
-12
-44
-50
-58
-45
-21
-4
-49
-37
-51
-53
-38
-17
-15
-29
-20
-33
-57
-10
-25
-18
-9
-55
-16
-60
-2
-59
-14
-35
-26
-11
-3
-56
-34
-6
-54
-43
-7
-47
-36
-23
-42
-13
-8
-30
-41
-27
-31
-32
-46
-40
-48
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.36
-10 0.49
-11 0.1
-12 0.05
-13 -0.11
-14 -0.14
-15 0.08
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-26 0.28
-27 0.4
-28 0.15
-29 0.15
-3 0.51
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.55
-5 -0.65
-6 -0.34
-7 -0.34
-8 0.13
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-3 3 6 8 cation
-3 3 7 9 cation
-3 4 5 10 cation
-5 3 6 7 8 9 rings
-6 11 15 16 17 20 21 rings
-6 12 18 19 22 23 24 rings
-6 3 5 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7578
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.361
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 16982930498336002893
-11640471 11 18271253707529402323
-12156800 1 16320940828004204414
-12539773 59 18201438133849490365
-12553582 1 18045794390141079898
-12788726 201 17988371446530549777
-13583140 156 17096070476604768387
-13965767 371 17264408739074364387
-14468879 13 17097192043305658559
-14790565 3 18262817215482955300
-14931854 50 18196937892522788877
-151778 21 18187659045002345596
-192875 21 18341317972511121178
-19319366 153 18050824896336322903
-20510252 161 17182511027432783050
-20739085 24 17976832986340031570
-21315764 21 17969759991310603149
-2132832 1 18198595840135236991
-21860390 5 18411696565539756886
-21864079 5 18339940275962288073
-22113638 7 18051696542589542585
-22749437 52 18264764548510375832
-238 59 18188766270475326392
-238918 7 16034075993928720497
-350125 39 18044666535993027706
-4409770 3 14163988057608082655
-474 4 18334858303164713379
-5048184 11 18118412971063810708
-5895379 119 18060428980017026716
-7471813 234 18057298734642066286
-9981440 41 17831570243200402616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-8.23
-4.96
-1.88
-2.89
-1.13
-0.95
-2.41
-1.44
--3.09
--0.76
-1.9
-0.59
--4.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.123
-
-> <PUBCHEM_SHAPE_VOLUME>
-269.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982924.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982924.sdf
deleted file mode 100644
index 553c459465a6e87d776dba65a55092dfbc59a4ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982924.sdf
+++ /dev/null
@@ -1,307 +0,0 @@
-49830287
-  -OEChem-10052115193D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.2622    0.9320   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1106    2.1017    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0507   -2.5968    0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8024   -3.4611    0.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2536   -1.4116   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4130   -1.0921    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6613   -0.4151    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6907   -2.4501    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9503    0.9863    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0638   -0.7145    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6506   -1.3663    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1019   -1.7223    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5199   -3.0400    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7310    1.4614   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4506    1.8737    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8431   -0.1463   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3289   -0.1357   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0123    2.8241   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7318    3.2362    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5126    3.7114   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0311    0.9915    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0211   -1.2530   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4252    1.0016    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4153   -1.2429   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1173   -0.1155   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5346    2.0436    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8470    0.3378   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7285   -1.2858    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5364   -3.4777    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2074   -3.8483    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1263    0.7874   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8431    1.5222    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8648   -2.2188    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6193    3.1943   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3435    3.9272    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7314    4.7723   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5057    1.8680    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5176   -2.1375   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9537   -2.1098   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1986   -0.1747   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9381    1.2648    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8833    1.9382   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9155    3.0013    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830287
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-19
-4
-23
-12
-21
-25
-15
-8
-24
-17
-6
-22
-3
-14
-2
-7
-20
-16
-11
-10
-18
-5
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.15
-11 -0.3
-12 0.12
-13 0.16
-14 -0.15
-15 -0.15
-16 0.54
-17 0.09
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 -0.15
-26 0.28
-27 0.15
-28 0.15
-29 0.27
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-5 -0.55
-7 -0.05
-8 0.11
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 3 6 7 8 11 rings
-6 17 21 22 23 24 25 rings
-6 4 6 8 10 12 13 rings
-6 9 14 15 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.5957
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18265333915841886771
-100830 39 18410574007148962432
-10087517 78 18336261344658392980
-10411042 1 17833270101490139771
-10835480 77 18342172272309843652
-11135609 187 18192141613320099485
-11135609 201 18341900637261282673
-12107183 9 18118112572867545178
-12390115 104 18337964389453927575
-12422481 6 17096372739243790694
-12788726 201 18260540178425796963
-13073987 5 18334012809188846290
-13911987 19 16702307883581324766
-14251764 75 17910401593787211025
-14347329 18 18340761555261064480
-14466204 15 18408601474566656184
-14508225 48 17838886385546984183
-14598715 104 18058997502410356184
-14790565 3 18193840327632662291
-14931854 50 18127960928851467429
-14950920 106 14490776545308315749
-15021287 119 16950567692428297068
-15119646 57 16845024407505725585
-15183329 4 18340771442771501986
-15289351 153 17632857530871612136
-15513586 35 17025181732341919661
-155225 5 18412263896027997336
-15980000 95 16824179607714837755
-17349148 13 13183020726656392974
-17844677 252 18337963380220827078
-18608769 82 18411703193227558371
-20058555 10 18339642347573326856
-20691028 202 18268999691466081241
-21033648 144 17773591818288938722
-21033648 29 18200864158482658088
-21236236 1 18411419514125587637
-21279426 13 18270407088119142406
-23559900 14 18127980702643722622
-23569914 152 17053886386624814460
-23569914 2 17625772289836063224
-283562 15 18408039637622265899
-2838139 119 18268145362229646333
-32027 91 17985279473815626758
-3418910 222 17607825085873012444
-350125 39 18410016542174246073
-4073 2 18188213225661300770
-4144715 1 18335993042747520194
-437795 96 17985252213399599888
-44249763 50 17631435934459407530
-445580 37 18338247067512319124
-474 4 17832983850772383769
-5104073 3 18114461184861462402
-5283173 99 18412546518108122304
-5372103 7 17242710028447772173
-6327066 14 18261667057431903181
-6328613 192 18261685817970066212
-7288768 16 17896327918065439459
-7808743 9 18409164377359774865
-9981440 41 18261680285920528091
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-16.9
-4.22
-0.85
-25.18
-0.52
--0.07
-13
--0.48
--5.75
-0.43
--0.4
-0.35
-1.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1134.314
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982957.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982957.sdf
deleted file mode 100644
index f691ac0293f5b78a0a10bf4464f1fa2a9e36e7fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982957.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-49830277
-  -OEChem-10052115193D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    3.2889    2.9895   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8575   -2.8577   -0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5097   -3.3887   -0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4567    2.6850   -0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4693   -1.1503   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8025   -0.6622   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5383   -2.5220   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1955   -0.5895    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9053   -1.4427    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6349   -1.7350   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2989    0.6721    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2429   -0.9275    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6918   -2.7945   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5456    0.3793   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1831    0.9536    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8981    1.6873   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2316   -1.7375    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8369    0.8761   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5230   -1.2407    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8257    0.0662    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6666    2.2507    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3815    2.9842   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2657    3.2659    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1533    2.2387   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1117    0.4719    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7100   -1.8079   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2037   -3.7905   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5129   -3.5022   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7972    1.0157   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5045    0.1779    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2123    1.4869   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0347   -2.7507    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2909   -1.8696    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8472    0.3852    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3542    2.4704    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0700    3.7747   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6420    4.2758    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7011    3.6347   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2178    2.1450    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 24  1  0  0  0  0
-  4 38  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830277
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-12
-15
-2
-5
-16
-11
-10
-13
-3
-8
-14
-9
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.3
-11 0.05
-13 0.16
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.09
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.54
-25 0.15
-26 0.15
-27 0.27
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.37
-4 -0.8
-6 -0.05
-7 0.11
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 donor
-5 2 5 6 7 10 rings
-6 11 15 16 21 22 23 rings
-6 12 14 17 18 19 20 rings
-6 3 5 7 8 9 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.8979
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18264498445807219676
-10871710 139 18340486789603382055
-12107183 9 18264761057308697698
-12173636 292 18269545186387048686
-12390115 104 18270696327911154425
-12403259 118 18337099094892771226
-12403260 363 18338502101826505487
-12633257 1 18336539409330603516
-12788726 201 18199178680214562407
-12925494 130 17473547950223639969
-12978246 48 18337955580107329681
-13140716 1 18335141951310317243
-13583140 156 17169261555746054675
-13965767 371 18042124249980891223
-14117953 113 18050846615837699796
-14251764 38 18411134740534833436
-14251764 75 18199479770486405193
-14739800 52 18054773243086895800
-14767858 380 18200290166959713733
-14790565 3 18409451418835601444
-14848178 96 18198900323193743273
-14950920 106 17313104141915357176
-14957384 54 17970333837484907209
-15342168 16 18198628735843729545
-16760501 71 18337680711402068097
-17834072 32 18339360768899339141
-17844677 252 18410016550390205842
-20715895 44 18123464982164676241
-21033648 29 17845065460384698210
-21049683 271 17830445443554923567
-21623110 236 18408602574321221381
-21864079 5 18410012126130292134
-22907989 373 18268689754025254663
-23227448 37 18411698760177841093
-235170 7 13685717395293382217
-23559900 14 17988646229943412774
-245318 6 18041580124885719477
-283562 15 18338792437980383963
-335352 9 18196369213452428254
-350125 39 18341612655240053113
-38570 142 17315386793317912860
-474 4 18196932167631549803
-5048184 11 18411984645885822777
-5081480 168 17198279767499193343
-5104073 3 18261386767744535482
-633830 44 18343019960950923542
-636775 72 17835802268638201712
-6371009 1 18267280128167088799
-6700243 42 17192954111553732350
-7064713 232 18411695478670203144
-7808743 9 18412545439644154000
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-473.1
-11.47
-4.42
-0.92
-4.73
-0.62
-0.13
-9.76
-2.06
--1.33
--0.85
--0.34
-0.26
--1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1071.213
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982980.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982980.sdf
deleted file mode 100644
index eba55251e4a87c6faa6feba4821de21d8d4e80b8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982980.sdf
+++ /dev/null
@@ -1,517 +0,0 @@
-49830850
-  -OEChem-10052115193D
-
- 52 54  0     0  0  0  0  0  0999 V2000
-    5.2541    1.3505   -1.1241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5418   -0.7040   -0.1728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5430    0.5570   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4434    3.4559    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4271    4.3187    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8823    1.0384    0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8590    1.6141   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0973    0.2646   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3734   -0.0719   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3675    2.3928   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9742    2.0623    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9393   -1.3355   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2812    2.5171    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3475   -0.7058   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2693   -1.6188   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1770   -2.2818   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7893    1.1680    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9010   -1.9740   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2138    3.3475    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4951   -2.1256    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3823   -1.3180   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8739   -2.4278    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4052   -2.4661    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5491   -0.2913    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8778   -0.0539   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2186   -1.4138    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8760   -0.9388    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2170   -2.2987    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5457   -2.0612    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9276    1.9466   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1001    3.3984   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7942    1.0897    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1373    3.1435    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7633    3.0216    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6474   -0.4854   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5760   -3.2777   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9677    0.5098    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4208    1.3387    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3273   -2.7262   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0974   -2.1452   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9093   -0.4037   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9984   -1.1719   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9877   -3.5052    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6816   -2.0993    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0202   -1.9194    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3958   -2.2776    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5285   -1.8739    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4590   -3.5271    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5801    4.3466    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1873   -1.6195    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9594   -3.1739    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3104   -2.7618    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830850
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-122
-240
-5
-95
-135
-31
-212
-149
-169
-35
-16
-117
-176
-181
-235
-33
-174
-92
-190
-112
-29
-164
-248
-90
-144
-172
-154
-40
-213
-108
-225
-167
-78
-116
-153
-39
-139
-81
-162
-6
-93
-128
-56
-182
-126
-115
-89
-51
-152
-25
-151
-243
-229
-208
-216
-105
-161
-129
-147
-15
-47
-150
-239
-125
-22
-134
-142
-130
-238
-67
-34
-219
-104
-7
-217
-185
-42
-69
-168
-37
-227
-207
-107
-50
-155
-61
-19
-43
-68
-194
-1
-46
-71
-165
-60
-82
-237
-80
-247
-103
-58
-20
-222
-85
-53
-199
-146
-84
-73
-72
-111
-38
-57
-100
-246
-87
-48
-63
-244
-188
-74
-145
-121
-113
-189
-98
-198
-136
-131
-65
-41
-18
-106
-54
-191
-96
-70
-94
-102
-8
-196
-132
-12
-32
-204
-192
-220
-124
-30
-99
-55
-242
-195
-91
-64
-76
-234
-59
-236
-45
-184
-127
-4
-218
-123
-23
-49
-133
-228
-79
-9
-209
-137
-28
-11
-183
-221
-88
-3
-231
-83
-17
-44
-156
-118
-180
-159
-110
-66
-201
-148
-141
-158
-206
-233
-26
-214
-27
-163
-21
-224
-157
-13
-226
-171
-245
-24
-86
-97
-119
-215
-186
-140
-114
-241
-77
-36
-173
-138
-160
-203
-170
-232
-179
-230
-193
-10
-223
-62
-101
-175
-211
-52
-205
-166
-109
-197
-75
-14
-120
-177
-143
-187
-210
-178
-200
-202
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.18
-11 -0.24
-12 0.03
-14 -0.15
-15 -0.17
-16 -0.15
-17 0.28
-18 -0.15
-19 0.81
-2 -0.18
-20 -0.28
-21 0.14
-22 0.14
-23 0.14
-24 0.08
-25 0.18
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.36
-32 0.27
-35 0.15
-36 0.15
-39 0.15
-4 -0.65
-49 0.5
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-6 0.03
-7 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 21 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-3 20 22 23 hydrophobe
-3 4 5 19 anion
-5 6 7 8 9 11 rings
-6 24 25 26 27 28 29 rings
-6 8 9 12 14 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.2104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.969
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17830163619767983459
-11578080 2 16987171418433846011
-11756154 5 18261108638468694586
-11991303 11 18116423740350784621
-12107183 9 17690272721554566834
-12422481 6 17987819440132712851
-12553582 1 18269540780135393606
-12633257 1 17203049698080411787
-12760667 363 18409726283652162191
-12788726 201 18413113878671066606
-13726171 33 17988099854422014392
-14840074 17 18200599218887788038
-14844126 61 18342450422564713779
-14866123 147 18265330608589546297
-15537594 2 18339923848124143246
-16110190 28 18130221679123178910
-17492 54 11530749462496806659
-21795232 338 18202283598393562864
-22182313 1 17631182895801703636
-23559900 14 17823130301840860229
-2838139 119 12535087277694121419
-329604 57 18187365450360992650
-4058900 60 17543337273058171213
-44880168 125 17203336602513029278
-497634 4 17894629236455563230
-5104073 3 18340475678813021160
-5486654 36 18410854335079202928
-56633871 153 18201439241756380279
-57724786 102 14835829742971845914
-7097593 13 17837487827850656279
-79837 15 17910962344247663929
-9896288 288 18269278967255245778
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-577.96
-14.56
-4.22
-1.61
-17.15
-3.85
--0.08
--11.08
-2.68
--3.85
-1.69
--1.31
--0.88
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1225.617
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982982.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982982.sdf
deleted file mode 100644
index 8482463567a5cf91588f08448df5ab6cd1597847..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982982.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-49830496
-  -OEChem-10052115193D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    5.8992   -0.8360   -1.9516 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0182    3.6264    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1316    0.4104    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0803    3.7147   -0.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7240   -2.4488   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2034    0.8716    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4725   -0.9768    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5667    0.3774    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4902    2.2362    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2416   -0.0577    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9635   -1.1554    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8534    1.7420    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8152    2.6714    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6438   -0.5861   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7553   -0.9078   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5547   -1.5687    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5712    3.2327    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8390   -0.2555   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4877   -1.8471    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1384   -1.0735   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9378   -1.7345    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7297   -1.4869    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8390   -1.2137   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5482   -2.7341    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0055   -1.5158    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1200   -1.4474   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8678    1.1056    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0208   -1.1179   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8698    2.1260    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0515    3.7320    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3063   -0.5852   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9508   -1.7631    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0168    0.6979   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5964   -2.1605    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3984   -2.0559    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8065   -1.6157    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7877   -1.0085   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4803   -3.7276    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8243    4.4043   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7321    3.3976   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 39  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 23  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 32  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830496
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-36
-10
-48
-45
-40
-39
-44
-38
-43
-32
-49
-19
-29
-42
-37
-41
-16
-30
-35
-46
-26
-21
-23
-27
-13
-8
-15
-31
-28
-11
-24
-25
-6
-14
-20
-9
-5
-12
-17
-7
-33
-3
-2
-18
-22
-34
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.15
-15 -0.15
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.19
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-27 0.4
-28 0.15
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.8
-40 0.37
-5 -0.62
-6 0.1
-7 0.51
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-6 11 15 16 20 21 22 rings
-6 5 14 18 19 23 24 rings
-6 6 8 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.8884
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18411135879414148233
-10411042 1 18411134753657118563
-10622 236 17389363945300250554
-11045515 52 17968376749700709820
-11056379 131 18195533584372101540
-11204353 107 17973734867885382554
-11265709 11 18410575076500542321
-11963148 33 17545595017191126231
-12166972 35 17822013107764291510
-12342043 65 17416976024206394830
-12516196 113 18412823594590221042
-12553582 1 18409454661182729259
-12788726 201 18334580101185379514
-13540713 4 18264749104599634077
-13540713 5 18270135612058899097
-13631057 29 18409729526352496722
-13673619 4 17275114886475185222
-13782708 43 17559964221369520502
-14117953 113 18273777151731021711
-14866123 147 18339643314209279673
-15250474 111 18043242440812717866
-15352361 1 18410289216320323211
-15927050 60 17692813001135539262
-17138139 8 17822003263357137594
-17492 89 18050564346972878267
-17686467 74 18411130339190367960
-1813 80 18272938219140310038
-18222031 100 18343862225332942646
-19841028 212 18051409875994961739
-20567600 70 18335977674710703754
-21033648 29 17131253684957734835
-2297311 6 18272095954974548710
-2303208 19 17346321453959901398
-23557571 272 18057894541311521516
-23559900 14 18336817710790751473
-238078 22 18338522932628608264
-249999 5 18054502779594214776
-25147074 1 18341068375431015225
-3004659 81 18114178648595273327
-314173 85 18272652329048242099
-329604 57 18407479964079505678
-335352 9 18410007716364742573
-3421961 26 18339637975026711001
-4280585 95 18334565841661393185
-5104073 3 18272647943786471841
-5486654 36 18336839640946311545
-621550 5 17703792475337781352
-6371380 46 18335977594139948889
-6669772 16 17836936963962372428
-6823239 73 18339065056042765592
-7970288 3 18411132528522233167
-8863177 126 17898019164507736947
-9709674 26 18045496680657930547
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.82
-13.63
-3.96
-1.11
-4.12
-4.16
--0.1
--14.47
--2.56
--1.55
-0.65
-1.58
--0.14
--0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1020.475
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1982992.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1982992.sdf
deleted file mode 100644
index 188ff917b6932cf663d4d821da7ae54a86f9e353..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1982992.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-15745966
-  -OEChem-10052115193D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -1.4730   -2.9464    0.3827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6368   -0.1885   -0.1007 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9864   -1.5357   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3844   -0.4133    0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6637    1.6839   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0693    1.9557   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0581   -0.2397    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7900    0.3499   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1374    0.6207   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7519   -0.0704    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5019   -1.5907    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7045   -0.9833   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1536    1.1814    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8747   -1.7033    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0575   -0.6444   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5067    1.5201    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7988    2.3969   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4587    0.6072    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2237   -1.4160    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3987   -1.9608   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4504    1.9052    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4723   -2.6000    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8203    2.4912    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6701    3.4656   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5098    0.8826    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8696   -1.1362   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15745966
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-10
-4
-9
-8
-3
-6
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.12
-10 0.1
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.11
-15 0.08
-16 -0.15
-17 0.47
-18 -0.15
-19 0.4
-2 -0.08
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.45
-3 -0.53
-4 -0.6
-5 -0.62
-6 -0.57
-8 0.41
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 4 cation
-1 4 donor
-1 6 acceptor
-3 5 6 17 cation
-5 2 7 9 11 14 rings
-6 10 12 13 15 16 18 rings
-6 5 6 7 8 9 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00F043AE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8442
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.677
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18413102875139278384
-10616163 171 18410294717936260326
-11132069 177 18337104665576000193
-11458722 379 18335421248891868955
-11552529 35 17416125220511368983
-12173636 292 18335976459440635389
-12236239 1 17168142338439013819
-12916754 54 18343587347399501584
-14866123 147 16833202235076882450
-15042514 8 18263369247487130891
-15196674 1 18411699902243450705
-15219456 202 18343862225517422496
-15375358 24 18341330075781825719
-15961568 22 17969501683815372300
-17804303 29 18412267233063546493
-17834074 16 18412544323179386730
-1813 80 17458340892150027805
-18186145 218 18261385629108592324
-19141452 34 18200597016197266839
-200 152 17489584558629835649
-20510252 161 18341611499635686561
-20645477 70 17632581522528081486
-21029758 11 18341324596089273761
-21065198 57 18413387627091535840
-21065201 7 18261386728846976256
-21267235 1 18408893948938852379
-221490 88 18412831308984091152
-22943178 12 18342731923427441576
-2297311 6 18410867563382957959
-23175994 123 17346601854630032272
-23402539 116 18412536639836426303
-23557571 272 18342464742022939756
-23559900 14 18411696595503845592
-2871803 45 18408316696380357994
-3545911 37 18341331171557590480
-4028521 119 18261101963925264773
-4214541 1 18411419479718519280
-43471831 8 18187922820877914971
-474 4 16733839738768631860
-5104073 3 18341610400049965944
-5281201 14 18413111654242303100
-559249 180 18117552934354962146
-59755656 215 18336547110497460031
-69090 78 18341890814016987127
-77779 3 18412826889056769464
-8809292 202 18410858763053172458
-9709674 26 18412263982026803270
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-355.34
-9.65
-2.54
-0.71
-5.65
-0.37
--0.02
-1.6
-0.63
--1.4
--0.02
-0.22
-0.02
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-763.577
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983006.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983006.sdf
deleted file mode 100644
index 6423d9fdc312bdead9dd82071f3f39cc92695afd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983006.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-49830702
-  -OEChem-10052115193D
-
- 34 35  0     0  0  0  0  0  0999 V2000
-   -3.7668    2.9955   -0.2646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4665   -2.6980    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7317    1.2231   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5022    0.1319   -0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3849    1.5045    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4049   -0.8088    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9030   -0.7875    0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5366    0.9389   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5501   -1.0017    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3456    0.9053   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7481   -0.4262    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7614   -1.3767    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4217    0.3676    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0716    0.9210   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0981   -0.9797    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4083    1.3180   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7473    0.0053    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8319    0.7361    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2531   -0.3689    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3390   -3.4786   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2420   -1.3221    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8448    1.2591   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8338    0.3061   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2175    0.6361   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3380    1.7073   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8815   -1.7273    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2390   -1.8043    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7603   -1.7870    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0622   -4.4965   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5573   -3.0750   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2922   -3.5143   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0278   -2.3767    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0615    2.3134   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4500    0.3844   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 24  3  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830702
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-19
-6
-23
-16
-22
-14
-13
-4
-21
-7
-8
-5
-24
-27
-15
-29
-17
-9
-18
-2
-25
-28
-26
-20
-11
-10
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 -0.56
-11 0.12
-12 0.08
-13 0.09
-14 -0.15
-15 -0.15
-16 0.18
-17 0.69
-18 0.63
-19 0.43
-2 -0.36
-20 0.28
-21 0.16
-22 0.16
-23 0.38
-24 0.48
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-32 0.15
-33 0.15
-34 0.5
-4 -0.65
-5 -0.57
-6 -0.55
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 9 acceptor
-3 4 5 18 anion
-6 11 12 13 14 15 16 rings
-6 8 9 19 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.6313
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.931
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186242822565024232
-10411042 1 17906172103473535243
-10906281 52 18059311893498931729
-10968037 39 18409448090024976485
-11315181 36 18409451409823849265
-11524674 6 17275103946391824439
-11719270 70 18201435849555071006
-12107183 9 17758672248690545506
-12236239 1 17894630357151772826
-12616971 3 16805605914748209718
-12741549 16 14056721253674479359
-13533116 47 17846216588639377234
-14251764 18 18409728452568364200
-14933364 13 18410295805100673120
-15042514 8 18335988683608857411
-15183329 4 18410572872997755264
-15849732 13 17894349982388219359
-17844677 252 18337961189888142128
-20281389 69 18261110747387001776
-20645477 56 18411138030764696651
-20681677 155 18334574659118865651
-20771845 165 18199759046096397407
-21033648 29 17988347270196434472
-21150785 3 16774076289150329708
-21315759 40 12607409893105331616
-23402539 116 18343014494000354725
-23559900 14 18343014540696765200
-300161 21 18408882945369848586
-3004659 81 18335140844100369874
-335352 9 18410571804078490733
-34797466 226 17917717911566613596
-3545911 37 18411138035080873336
-4073 2 18040722506701991442
-4214541 1 18410012152142727936
-4325135 7 18260830402091996924
-445580 37 18410023126370219124
-5104073 3 18335419110045278354
-59755656 520 18410568483973981343
-6327066 14 18116707410103360197
-67856867 119 18189057663043746500
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.4
-19.41
-2.56
-0.69
-25.56
-1.21
-0.03
--7.28
-0.56
--3.44
-0.35
--0.45
-0.06
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-949.052
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983025.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983025.sdf
deleted file mode 100644
index 5fc7ffa452c8c62fabf754fec18e0467506f8f97..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983025.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-18451135
-  -OEChem-10052120433D
-
- 64 67  0     0  0  0  0  0  0999 V2000
-    3.6730   -1.6990   -0.1657 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9666   -0.0105   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3408   -0.3362    0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1793    2.6697    0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8483    2.3248    0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1993   -0.4372    0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4671   -0.2414    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5725   -0.4215   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5493   -1.8995   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2389    0.4366   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9196   -2.8941    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3447    1.9328   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1886    0.0461   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3315    0.4443    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3883   -0.6328    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6361   -0.0049    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7251    0.8738    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0438   -0.5825    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0640    0.4246   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1386    1.8081    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9814   -1.8396   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4207    2.1953    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8629   -0.3419   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6098   -0.7751    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8140   -0.4864    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2480   -0.2939   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9948   -0.7270    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1931   -0.2082   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7222   -0.0605   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8950   -0.1280    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1319    0.0493    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7862    0.1843   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1961    0.2940   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0233    0.3616   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3863   -0.0249    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5725   -2.2346   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9965   -1.9665   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2501    0.0568   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6773    0.3180   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4920   -2.9684    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8878   -2.6307    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9050   -3.8916   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8037    2.4422   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3625    2.3854   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9710    2.1312   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3729    0.6263    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8885   -0.8740    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5097   -2.8052   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2021    2.9489    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4364   -0.1885   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0148   -0.9626    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8122   -0.1023   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4223   -0.8782    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0157    1.7614    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7643    3.3152    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5367   -0.5862    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5023   -0.4160    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8464   -0.3211    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9262    0.2510   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1538    0.4316   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0746    0.5516   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1777    0.5896    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2246    0.3461    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7367   -1.0604    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 46  1  0  0  0  0
-  3 47  1  0  0  0  0
-  4 20  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 54  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 19  3  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 35  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451135
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-10
-2
-19
-7
-22
-6
-20
-16
-3
-15
-11
-8
-4
-21
-17
-5
-12
-9
-13
-14
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-13 -0.2
-15 -0.05
-16 0.04
-17 0.07
-18 0.05
-19 -0.07
-2 -0.57
-20 0.41
-21 -0.11
-22 0.16
-23 -0.15
-24 -0.15
-25 0.12
-26 -0.15
-27 -0.15
-28 0.69
-29 0.12
-3 -0.99
-30 -0.15
-31 -0.14
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.14
-4 -0.62
-46 0.36
-47 0.36
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.37
-57 0.37
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-61 0.15
-7 -0.55
-8 0.47
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 hydrophobe
-1 12 hydrophobe
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 20 cation
-5 1 14 15 16 21 rings
-6 18 23 24 25 26 27 rings
-6 29 30 31 32 33 34 rings
-6 4 14 16 17 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198ABF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.2562
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15213296427125577385
-10165383 225 17603303765231365394
-10299344 5 17490148617871710039
-106641 1 13840263698017126961
-11061554 47 16877657967888007852
-11211813 74 18335705009915210236
-11409948 35 17822566102411490354
-11409948 41 17917429766390148566
-12089408 11 16845570942083175177
-12522641 33 18040714753864470699
-12664476 115 18186799184450342989
-13165054 160 12252170893555051376
-14117953 113 18131355219718663292
-14251764 46 16081369652989198499
-14294032 229 16127832773112843385
-15183329 4 16415480476779020569
-15247644 1 13398634956679183997
-15392192 104 14706926242236491553
-15461852 350 16200157577348899713
-15510794 2 18186525406276813171
-15773216 30 17313658231705526282
-15840311 113 16773790433676372848
-21792934 111 18409442614907415432
-21792938 131 18041835101227724986
-21895431 317 15912779280851143318
-232437 2 14908181954253827487
-24893992 56 18114181969132228507
-249057 3 18272367603124173271
-3092352 35 17775283886124498503
-335352 9 18343868831641327956
-4625314 4 18187086203997606791
-58083652 198 18200885062653464832
-58902169 19 17774714377160151221
-59521099 67 17275383235673689880
-59682541 35 10952048961408908508
-6081469 158 18260266339320052780
-9663363 56 18412260645902526104
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.36
-40.87
-1.93
-1.4
-51.17
-0.25
-0.23
-0.19
-14.58
--5.95
--0.19
-1.55
-0.12
-0.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1487.635
-
-> <PUBCHEM_SHAPE_VOLUME>
-385.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983070.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983070.sdf
deleted file mode 100644
index 7bb0c7c3b8bc4ff2769b1763804f8029dd275313..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983070.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-136027079
-  -OEChem-10052115193D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    2.8782    1.7704   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1409    1.6327   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3458   -2.3311    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0068   -0.3454   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5950   -2.2726   -0.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7667   -0.2037    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8008   -1.1099    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4732   -0.9913    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8476   -0.9618   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8385    1.2127    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9101   -0.7538    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6259   -0.8697    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0503   -0.6272   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2878   -0.9968    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9595    1.8270   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0955   -0.7593    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6600    1.9696    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1329    1.0384   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9964   -0.8806    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4989    0.6269   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7040   -1.7803   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6011    0.7280   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8065   -1.6793   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2549   -0.4251   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6659    2.7080    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7678    3.4741    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4804   -0.8640   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9246   -3.2440    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1340   -1.0895    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7611   -0.9314   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0664    2.9064   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0896   -0.6682    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4473    1.7011    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8424    3.0506    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7697    1.7946   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1406   -0.8838    3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3685   -2.7665   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9572    1.6968   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3154   -2.5770   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1118   -0.3467   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4483    2.1997    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1393    3.4007   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9742    3.9887    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2757    2.7912    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3387    4.2129    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027079
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-25
-12
-6
-10
-7
-18
-17
-9
-23
-5
-20
-16
-13
-24
-8
-15
-4
-14
-22
-2
-21
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 -0.09
-12 -0.15
-14 -0.15
-15 -0.14
-16 -0.15
-17 0.14
-18 0.62
-19 -0.15
-2 -0.57
-20 0.08
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-27 0.15
-28 0.27
-29 0.15
-3 0.3
-30 0.37
-31 0.15
-32 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.49
-40 0.15
-5 -0.71
-6 -0.05
-7 -0.2
-8 0.05
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-5 3 5 6 7 9 rings
-6 13 20 21 22 23 24 rings
-6 4 6 9 10 15 18 rings
-6 8 11 12 14 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BC700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.7671
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.713
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18409726274882736617
-11578080 2 17274826797306829280
-12166972 35 16845576383627502068
-12236239 1 17749389226805158615
-12363563 72 15123513584049876898
-12596602 18 14057011515711418493
-13782708 43 15625639718902134933
-14251757 17 18342176717073552672
-14840074 17 17749396902101686333
-14848178 96 17603589646765290132
-15183329 4 18337680694053322566
-15188451 53 11599718442235517911
-15210252 30 17240492428989127164
-15342168 16 16443351944548096131
-15575132 122 17822854148682551445
-17349148 13 16271661009342851222
-1813 80 13614526268031322882
-18222031 100 14117800206559960822
-19784866 240 14045733808044512183
-20775438 99 17771877645058859743
-21033648 29 17822018643697781504
-21756936 100 17385736802014969394
-221357 26 18341616979671194740
-22393880 68 18334852831513287941
-23559900 14 18273208694674120346
-283562 15 16011304506685214386
-34797466 226 18201717418355657437
-38570 142 17531823332829696119
-46194498 28 18129110076956866630
-474 4 17167865278778425743
-5252454 2 17750792151786368485
-5281201 14 18272939353328180510
-57527295 17 18260843587742101706
-5895379 119 18269547248282457536
-59755656 520 16805613559357811226
-633830 44 17530688727282828374
-6669772 16 15767786867069158840
-960060 61 16917065585524077657
-9981440 41 17899129696704492352
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-12.01
-2.86
-1.97
-5.9
-2.05
--1.08
-2.29
-8.84
--1
--0.49
--1.65
--0.4
-1.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1129.024
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983111.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983111.sdf
deleted file mode 100644
index 92a09bdf2cf5eca9ce954edf45f85992630c93a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983111.sdf
+++ /dev/null
@@ -1,485 +0,0 @@
-49830590
-  -OEChem-10052120433D
-
- 59 63  0     1  0  0  0  0  0999 V2000
-   -7.0772    0.4056    0.1596 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7707    2.0699    0.6607 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9384    1.4082   -1.3979 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4594    0.1260    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8271    3.0867    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6676   -0.8708   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0905    1.6030   -0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7388   -2.7277    0.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9654    2.4762   -0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3962   -0.5720    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0243   -2.2201    0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5199   -0.9952   -1.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8337   -2.2559   -0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1085   -2.0299   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0261   -2.9094   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5855   -1.7564   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4112   -2.5479    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4626    0.1979   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2133   -1.7965   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8819   -3.3961    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3344   -2.6490    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7999    2.1247   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4888   -3.4382    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8057    3.6560   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9713    2.3624    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0347    1.5131   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5037    3.6858   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4099    0.2968   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7694   -1.7948    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7377   -0.0147    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7890    3.1925    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9880   -1.3006    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8516    0.9453   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9332    4.1249    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1396   -0.0639   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6109   -2.4170    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3452   -2.6302   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7290   -1.5382   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0664   -2.8199   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7391   -3.9659   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3804   -1.2106   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5118   -4.0081    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2751    1.5825   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0405   -4.0972    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6385    4.1840   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7128    4.0069   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1796    1.6336    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5549    2.5062    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4063    3.5864   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3911    4.5320    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1050    1.4800   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0194    1.7645   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8546    2.0792   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0666   -3.5801    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8145    2.6270   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9951   -1.6542    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7756    3.5497    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6215    4.8650    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2435    4.6504    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 31  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 54  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 29  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830590
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-181
-190
-150
-164
-171
-53
-44
-62
-180
-90
-167
-169
-200
-59
-63
-106
-176
-170
-143
-138
-6
-125
-198
-36
-120
-80
-60
-197
-39
-145
-182
-173
-101
-118
-93
-123
-136
-19
-186
-78
-48
-157
-61
-135
-75
-160
-99
-113
-18
-140
-126
-29
-196
-71
-149
-112
-193
-89
-67
-192
-79
-111
-156
-195
-58
-121
-109
-22
-131
-81
-95
-50
-49
-12
-128
-32
-158
-142
-189
-137
-52
-46
-30
-13
-188
-57
-152
-76
-162
-56
-77
-174
-179
-117
-45
-68
-41
-40
-115
-146
-175
-87
-42
-20
-72
-73
-94
-163
-69
-100
-107
-98
-26
-114
-104
-124
-110
-17
-70
-103
-28
-187
-82
-178
-155
-9
-35
-185
-184
-127
-43
-119
-148
-85
-55
-83
-25
-108
-116
-130
-129
-96
-88
-165
-144
-139
-27
-191
-172
-97
-132
-91
-86
-133
-134
-64
-159
-168
-37
-51
-34
-24
-166
-84
-105
-147
-23
-151
-14
-33
-177
-194
-183
-31
-2
-74
-11
-102
-15
-65
-38
-4
-3
-122
-66
-92
-10
-141
-8
-161
-16
-54
-154
-199
-47
-153
-21
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.34
-10 -0.62
-11 -0.62
-12 0.44
-13 0.44
-16 -0.14
-17 -0.14
-18 0.57
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.1
-22 0.25
-23 -0.15
-26 0.36
-28 0.41
-29 0.72
-3 -0.34
-30 -0.14
-31 0.57
-32 0.16
-33 1.16
-34 0.06
-4 -0.57
-41 0.15
-42 0.15
-44 0.15
-5 -0.57
-53 0.4
-54 0.4
-55 0.37
-56 0.15
-6 -0.66
-7 -0.75
-8 -0.6
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-4 22 24 25 27 rings
-4 8 10 11 29 cation
-6 10 11 28 29 30 32 rings
-6 16 17 19 20 21 23 rings
-7 6 12 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.55
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.769
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 17974303026985066903
-10864689 126 18338804411641635356
-11112241 14 17844801688799054993
-12107698 1 18199751332519957902
-12788726 201 18048318847738293131
-13402501 40 18339361975996425432
-13561361 72 18334850645649695416
-1361 2 18408605893856635720
-14394314 77 18264497174755875417
-14725015 67 18335696084075662144
-14739800 52 18260540095971897210
-14790565 3 17905050253730960553
-15264996 163 17692830189743286512
-16067689 134 17334786284057833609
-16067689 302 18341331202187124071
-20642791 35 18338519643031526785
-21315764 268 18336543798729287758
-22393880 68 17975983063909568798
-23559900 14 18334585619890969446
-238918 7 18127130999446040820
-2838139 119 18199184165177702670
-3298306 158 18270116962540370208
-34797466 226 18131641062851882255
-392239 28 18408606946012008882
-46194498 28 17987244339479805182
-50150288 127 16700364973520991576
-5104073 3 17895200952833362171
-5223283 242 17268943198305844679
-5265222 85 17907017631376871128
-57307002 19 18194671790499922320
-5776283 40 18337687360469871686
-6176135 31 18262514917956485536
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-636.26
-14.33
-5.83
-1.38
-10.14
-3.01
-0.31
-9.06
--0.84
--5.78
--1.43
--1.31
--0.34
-3.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1391.164
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983195.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983195.sdf
deleted file mode 100644
index 4efc3e1831cc19f59fdfee54fb1c6a4b9e41f30c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983195.sdf
+++ /dev/null
@@ -1,393 +0,0 @@
-2213120
-  -OEChem-10052115193D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    3.8482   -2.0980   -1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8999    2.5353    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9397    1.4417   -1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9702   -0.2723    0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6460   -0.3758   -0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0685   -1.1546   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5327    1.5826   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0454   -0.2895   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3431    0.1185   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2804    1.0966   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8737   -1.5691    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2917    0.3419    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2652   -0.7573   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3136   -0.6484    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5424    0.7008   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8518    0.3474   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1113    1.4848   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8037    1.9635   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3532   -1.6374    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8513    1.2979    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1376   -2.7070   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4894    1.2239    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9780   -2.2413    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1012    0.8897   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9223   -3.1350    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9804    1.9472   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8045   -3.0106   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2013    2.9244    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8989   -1.6928    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6103   -1.6016    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3902    0.9583   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0609   -0.4361    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4462   -1.8306   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7149   -1.3853   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8984    2.2254   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6355    3.0380   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1408   -2.6331   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4209   -2.7049   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0613   -3.6697    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4102    0.6443    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7357    2.0174    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4781    1.6925    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7829   -2.0644    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3805   -0.0274   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6039   -3.7877    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0471    1.9944   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3016   -3.4751   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4093    3.9026    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 24  2  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2213120
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-61
-43
-11
-55
-73
-97
-44
-59
-66
-77
-36
-46
-42
-40
-22
-91
-12
-89
-95
-75
-48
-52
-15
-80
-45
-71
-64
-47
-50
-17
-100
-94
-14
-57
-41
-7
-38
-102
-81
-51
-87
-76
-78
-101
-109
-58
-20
-70
-37
-31
-106
-105
-49
-10
-60
-30
-29
-28
-88
-96
-39
-16
-9
-26
-79
-23
-104
-68
-108
-27
-107
-25
-98
-63
-84
-69
-74
-86
-53
-99
-83
-8
-103
-65
-72
-54
-93
-4
-6
-82
-85
-33
-67
-21
-90
-62
-35
-56
-3
-1
-92
-19
-18
-24
-34
-32
-5
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.28
-10 0.31
-11 0.3
-12 0.3
-13 -0.15
-14 0.36
-15 0.36
-16 0.69
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.28
-20 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.01
-28 -0.01
-3 -0.57
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-4 -0.66
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.55
-6 -0.62
-7 -0.62
-8 0.31
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 1 19 23 25 27 rings
-5 2 20 24 26 28 rings
-6 6 7 8 10 14 15 rings
-6 8 9 10 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0021C50000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.6895
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.799
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337952277388274532
-10411042 1 18123470467834990542
-10835480 77 18335129883085673301
-10906281 52 17896891056544033084
-11135926 11 18339629153348501692
-11963148 33 18262510532668295522
-12107183 9 17910681960034209177
-12236239 1 18131353003837395441
-12616971 3 18059283293306485343
-12730499 353 18411702127717089488
-12788726 201 17203619168068404913
-13073987 5 18411420609743499497
-13533116 47 18411698768609513568
-13540713 4 18116414969832354780
-13782708 43 17749665190948724315
-13955234 65 18341603829166630112
-14341114 176 18335143077404099533
-14347424 109 18342175527525445017
-14461889 52 18261390121702569322
-15081414 286 18335698355718288252
-15196674 1 18408882910841162325
-15475509 35 17023454241040279586
-1577012 14 18131914858716652525
-15927050 60 18267301113757975654
-16110190 28 18413670214981896919
-16112460 7 18340216223806589435
-17492 89 18339358548855142142
-17844677 252 18337112263631635557
-18335252 98 18334298712260676931
-21033650 10 16154269373617421461
-21049683 271 18334862672264532260
-21130935 74 18410859863361710371
-21267235 1 18338801087812013398
-21279426 13 18261668152437333141
-21344244 78 18058151861840358056
-21792934 111 18340193090986560993
-22149856 69 18337405915083366929
-22182313 1 17822836599103210564
-23081809 10 17917987279167290077
-23522609 53 18119281435453783093
-23559900 14 18337944585549616738
-255183 451 18128826244613017830
-3004659 81 18187085005622675006
-3411729 13 18336542807287869136
-3663271 9 18343024411090468811
-4073 2 18188214315949711931
-4093350 32 17489873730847285084
-4340502 62 17967529099486988970
-465052 167 18341333292928952926
-5104073 3 18339359665246082801
-54076057 127 18343028808757457250
-59755656 215 18408042927397870412
-70251023 43 18192432974820213770
-9962374 69 18341881966532576990
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.69
-19.15
-3.42
-0.89
-27.64
-1.4
-0.12
-1.16
-3.15
--5.51
-0.32
-0.24
-0.13
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1186.22
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983268.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983268.sdf
deleted file mode 100644
index 299f197c3e10f60c9677d1a7abb8ef961d7f2dbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983268.sdf
+++ /dev/null
@@ -1,458 +0,0 @@
-25141092
-  -OEChem-10052120433D
-
- 75 80  0     0  0  0  0  0  0999 V2000
-    6.5286   -2.6051    1.5158 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3127   -4.8013   -1.1793 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2746   -2.3697    1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1793    4.0066    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6561   -0.2040   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8389   -1.9514   -1.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2617    0.2423    1.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1602    2.4035    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0059    4.3351    0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6850    4.1605    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3098   -1.0989    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9983   -2.1274    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3250   -1.2203    3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0751   -1.2091    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0195   -0.4874   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5556   -1.5530    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5018   -0.8534   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5102    0.5630   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4882   -2.1700    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1189   -1.3065    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3158    0.7974    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4577    0.0323    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2265    2.0932    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4208    1.8589   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2441   -2.3290   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2789    2.6240   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0470    2.9180    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4505    2.9858    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6144    2.4058   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6233    3.3174   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9301    1.2298   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2600    1.0165   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6177   -0.2262   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9551    3.1240   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2536    1.9488   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7250   -1.4577   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9542   -2.5849   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5947   -1.4645   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6936   -2.5985    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0530   -3.7188   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9227   -3.7256    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2977   -1.2935    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5742   -1.9646    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2836   -3.1151    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5573   -2.1428    3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4362   -0.3857    3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9369   -0.8357    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4725   -2.1193    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3995   -1.3131   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8350    0.3740   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8035   -2.3730    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1707   -0.6897    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1147    0.0325   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7090   -1.1511   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4180    0.7910    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6881   -3.0041   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8105   -1.2513    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4553   -0.3668    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7798   -1.5134    3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5453   -0.9828    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2357    2.2956   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4467   -2.6608   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9238   -1.5020   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4863   -3.1722   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2237    3.6327   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1316    1.5045   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1582    0.5037   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8751   -0.3855   -3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5719   -0.1008   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4288    5.1768    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7255    3.8491   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2838    1.7729   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2714   -2.5942   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2129   -0.6026   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9992   -4.6082    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 39  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 56  1  0  0  0  0
- 19 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 60  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 61  1  0  0  0  0
- 25 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 25 64  1  0  0  0  0
- 26 65  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 34  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 67  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 68  1  0  0  0  0
- 33 69  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 71  1  0  0  0  0
- 35 72  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 38  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 73  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 74  1  0  0  0  0
- 39 41  1  0  0  0  0
- 40 41  2  0  0  0  0
- 41 75  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25141092
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-96
-110
-52
-97
-84
-66
-105
-45
-89
-30
-69
-120
-103
-98
-78
-90
-65
-118
-54
-63
-26
-114
-92
-50
-95
-115
-87
-111
-119
-85
-46
-83
-70
-88
-93
-104
-48
-7
-31
-81
-100
-59
-76
-75
-77
-71
-56
-68
-62
-94
-91
-99
-32
-82
-64
-39
-101
-112
-33
-29
-47
-113
-38
-79
-116
-107
-73
-4
-102
-86
-80
-72
-28
-57
-34
-53
-2
-74
-106
-49
-109
-108
-117
-22
-67
-24
-51
-27
-61
-43
-40
-37
-18
-42
-35
-11
-36
-17
-10
-9
-15
-25
-44
-55
-58
-5
-21
-19
-12
-41
-23
-3
-16
-20
-8
-13
-6
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.19
-10 -0.71
-11 0.37
-14 0.37
-15 0.37
-16 0.27
-17 0.27
-18 0.1
-19 0.28
-2 -0.19
-20 0.28
-21 0.1
-22 -0.15
-23 0.09
-24 -0.15
-25 0.27
-26 -0.15
-27 0.54
-28 0.35
-3 -0.56
-30 -0.15
-31 -0.15
-32 -0.14
-33 0.29
-34 -0.15
-35 -0.15
-36 -0.14
-37 -0.15
-38 -0.15
-39 0.19
-4 -0.57
-40 0.19
-41 -0.15
-5 -0.84
-55 0.4
-6 -0.81
-60 0.15
-61 0.15
-65 0.15
-66 0.37
-67 0.15
-7 -0.87
-70 0.27
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-8 -0.49
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 donor
-5 9 10 28 29 30 rings
-6 18 21 22 23 24 26 rings
-6 29 30 31 32 34 35 rings
-6 3 11 12 13 19 20 rings
-6 36 37 38 39 40 41 rings
-6 5 6 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-017F9F6400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.7582
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.144
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10693767 8 18341606071102797439
-11607047 403 18057867208524960384
-12124843 1 18189070719696458142
-12838863 1 18262230029002799994
-1361 2 18271813478922233596
-13782708 43 18259990344821754397
-14347332 77 18341335496368300021
-15160629 131 18200612327127696039
-15320295 40 17896026656116990818
-15351339 4 18260829284968055112
-15444296 7 18131338726854998894
-15840311 113 10881941893416321749
-16067689 302 18263654008319538451
-17324776 126 17974847268478301618
-19311894 1 17907304251808161552
-19315092 285 17632579323394199040
-19958102 18 17967537878189346781
-20764821 26 17832175761091606450
-20775438 99 18196638803975010351
-21344244 246 18337106860657547331
-21792938 131 18342453755749550889
-2260408 40 11743832595134902571
-23569914 152 17908116817477904141
-397830 11 10375867516026298885
-4066623 53 18186796959556913956
-4173938 188 17488459849194240772
-44344687 77 18337408110112530451
-45266715 3 18334573594436259888
-50009960 94 18263068938893684498
-56611832 218 17762054741938681275
-57527295 17 18269012924497443428
-6004065 56 18410853244695579658
-6669772 16 18267864067531019344
-6700243 42 17697884670038604686
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-787.59
-19.74
-5.95
-2.2
-34.95
-1.4
--0.92
--15.09
-11.78
--8.93
--0.22
--0.11
--1.42
--1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1718.238
-
-> <PUBCHEM_SHAPE_VOLUME>
-429
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983309.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983309.sdf
deleted file mode 100644
index a73a8ed08bb4d1a8dc935b582eb441591ca8d881..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983309.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-5057999
-  -OEChem-10062121533D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -7.7248    0.9750   -0.3794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2441    1.6562   -0.5959 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0264   -2.4356   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2900    1.0354   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7025   -1.6815    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0247    0.3856   -0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1167   -0.7202    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3625   -0.1611    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7334    0.8484   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4627   -0.4161    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3309   -1.1134   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3909    0.2918   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9389   -0.5699    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6657    1.1795    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6604   -0.7084   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9924    0.6405    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0468    1.3010   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5466   -1.2553    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9950    1.5845    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1011    0.4509   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8566   -0.8111    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7244   -2.9055   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5593    2.4294    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9234    1.9383    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3035    1.2597   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4390   -1.4431   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2321    2.2879   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3666   -2.2431    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1843    2.6462    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6796   -1.4705    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6014   -2.8133   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8820   -2.3538   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4508   -3.9619   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0738    3.0149   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6392    2.5639   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3030    2.7893    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5057999
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-9
-6
-1
-10
-3
-7
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.23
-11 0.08
-12 0.44
-13 0.54
-14 -0.15
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.18
-21 -0.15
-22 0.28
-23 0.28
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-4 -0.36
-5 -0.57
-6 -0.49
-7 -0.57
-8 0.09
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 2 7 9 10 12 rings
-6 8 11 14 15 16 19 rings
-6 9 10 17 18 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-004D2DCF00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.7693
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.603
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17821728359722184296
-10411042 1 17907297655651446750
-10595046 47 18343300353790573161
-10835480 77 18408599245705853125
-10968037 39 18334856126465295365
-11315181 36 18271810147030055089
-11719270 70 18343297051356959114
-12107183 9 17480311071640224187
-12166972 35 12179843909622718230
-12236239 1 17561367266255365697
-12516196 113 18409729561012895773
-12730499 353 18413393146446271170
-12788726 201 16773805753180938115
-13383665 225 17969803907499171132
-13402501 40 18334012813146014864
-13533116 47 17917710150323306651
-14341114 176 18410297990790542913
-14933364 13 18409450284737661329
-15183329 4 18273215270891777089
-15196674 1 18335138670224133571
-15537594 2 17418369194704159127
-15961568 22 18041000652572918564
-17844677 252 18268154171445050865
-18335252 98 18411141364150240619
-19427546 62 18337673126494695030
-20157964 124 18413108342331699478
-20645477 70 18270963440707579678
-21150785 3 17774999111900501013
-220451 1 17346876741791574951
-221357 26 18341612577255798080
-23557571 272 18040434352449657781
-23559900 14 18337386136738129353
-239999 70 18339925913950911550
-300161 21 17603579717185887019
-3004659 81 18335139739692388122
-34797466 226 18201725028621013757
-3545911 37 18409448093871732721
-4073 2 18113623412571927715
-4325135 7 18407759248295782901
-4340502 62 16588018027036340112
-46194498 28 18200033928567424974
-5104073 3 18187929426415803689
-542803 24 17060340721120536881
-59755656 215 18409451375680232790
-59755656 520 17313379062877962730
-6025842 7 18201439147477765022
-6327066 14 18267868475138357428
-67856867 119 17822580537395424557
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.48
-18.49
-2.32
-0.81
-10.48
-0.81
--0.12
--7.55
--0.92
--3.15
--0.51
-0.02
-0.27
-1.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-962.95
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983348.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983348.sdf
deleted file mode 100644
index 181731ec6e7c30dc9d96f738071f2d0b2fc0dcc3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983348.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-136027065
-  -OEChem-10052115193D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    3.8291    1.8445   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2556   -0.1113   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3880   -0.1869   -1.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0024    0.9176    0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5077   -1.0731   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1778   -0.9482   -1.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2194   -4.2065    1.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6529   -0.2157   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5334    0.5294    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7042   -1.1483    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4541    0.9357   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0368    0.9608   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0209    0.4437    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2322    0.3441   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6421    1.0287    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0960    0.2860   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4171    0.1833   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8231   -0.1994   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6562    1.6562    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9188    0.1572    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3165    1.7010    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1710   -2.3465   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8680    1.2447    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0152   -0.4325   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1103    0.9010    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3176   -0.3233    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4087    1.0228    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4924    0.4206    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6394   -3.3856    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9370   -1.2726   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8117    0.2117   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3734    0.1270    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2280    1.5830    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9164   -0.7337    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4952   -1.4669    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3446   -0.6034    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1864    0.8245   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3765   -0.2471   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4623   -0.7513   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4026    2.1746    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0307    2.2439    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3930   -2.0501   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9766   -2.7781   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7468    0.8714    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9268    1.1687    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5891    2.3032    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0149   -1.6126   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2840    1.3783    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1578   -0.7920   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5742    1.5949    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4901    0.5310    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 29  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 29  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027065
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-59
-20
-74
-38
-87
-75
-82
-72
-45
-48
-83
-5
-52
-31
-49
-27
-25
-60
-46
-2
-71
-51
-67
-85
-92
-21
-81
-61
-36
-90
-39
-57
-54
-63
-4
-104
-105
-3
-65
-103
-13
-73
-7
-95
-96
-78
-23
-28
-41
-68
-15
-50
-62
-53
-86
-11
-98
-64
-8
-97
-84
-17
-32
-88
-26
-43
-12
-93
-100
-9
-14
-58
-16
-102
-29
-24
-10
-19
-89
-42
-56
-18
-34
-44
-30
-101
-47
-35
-77
-40
-66
-6
-76
-99
-22
-79
-37
-94
-69
-80
-91
-55
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.3
-11 0.54
-12 0.09
-14 -0.15
-15 0.23
-16 -0.15
-17 0.19
-18 0.29
-19 -0.15
-2 -0.66
-21 -0.15
-22 0.2
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.36
-3 0.03
-38 0.15
-39 0.27
-4 -0.57
-40 0.15
-41 0.15
-47 0.27
-48 0.15
-49 0.15
-5 0.3
-50 0.15
-51 0.15
-6 -0.71
-7 -0.56
-8 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 23 hydrophobe
-1 3 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 3 4 17 cation
-5 3 4 14 15 17 rings
-5 5 6 18 20 24 rings
-6 12 14 15 16 19 21 rings
-6 20 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BB900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.52
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.019
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16200152096875976356
-10299344 5 18202283606566798108
-106641 1 17346877879746963544
-10674148 151 17418373598143058290
-10763959 59 11887953224760340667
-11045977 3 12895061946755755711
-11135926 11 18334287669752423278
-11315181 36 17775566455805971337
-12236239 1 18131634473996964532
-12596602 18 17489585679590141010
-12788726 201 17845947216880072313
-12838862 33 18337374016324088878
-13533116 47 18409733924293428411
-14028597 1 18201162057266563826
-14251764 18 18060702805593790157
-14394314 77 18202567258902518097
-14849402 71 18129941303553355048
-15119646 104 18410012104887830602
-15183329 4 18060419106435729077
-15301273 46 15698008431370171220
-15352257 5 17895203225050201651
-15461852 350 14261343674823673805
-15537594 2 18342455928586550583
-15799311 1 18261969504723279227
-18681886 176 16773790437221986776
-19319366 153 18408880742131214878
-20771845 171 17023195886600854030
-21315763 178 18342455924159356983
-21421861 104 18198632042514990383
-21521721 280 18336827589400220128
-21623969 137 17894636937342578147
-22224240 67 18409163334152168186
-23516275 137 17702126727622377702
-23522609 53 18127439880441067761
-23559900 14 18261671596563338673
-3178227 256 18040716983347343100
-345986 75 18127402363420910395
-34797466 226 16008760117088609143
-4073 2 18269555116778172259
-4340502 62 18334859429010367966
-46194498 28 17240205426067239838
-5104073 3 17417249961509732499
-5758199 1 18413107277849820514
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.05
-22.43
-2.41
-1.45
-3.47
-3.24
--0.02
--4.2
--5.07
-3.33
--1.23
--1.1
-0.08
--2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1220.151
-
-> <PUBCHEM_SHAPE_VOLUME>
-307.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983393.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983393.sdf
deleted file mode 100644
index b360dcb238ce52da98a1d62107b2ec64f12e98a7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983393.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-49830428
-  -OEChem-10052120433D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -7.7525    1.4858    0.0349 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0645    1.4115   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0776    0.4415    0.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3599   -0.1953   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0267   -0.4873    0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5677   -0.8683    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5091    0.0767   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2127    0.7216   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8338    0.0788    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9924   -1.1948   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6080    0.7474    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6403   -1.2026   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0511   -0.0475   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8792   -1.8556   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1979    0.5738   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1254    2.1120   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3628   -1.4814   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2852    1.9640   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8764    2.7331   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7079    0.2388   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9822   -0.8719    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6841    0.3326    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6748   -2.0800    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0785    0.3292    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0692   -2.0834    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7712   -0.8788    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5453    1.7278    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8073   -1.7275   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0845   -1.1305   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9714   -2.8475   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0000    2.7504   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3457    1.3086    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9040   -2.3746   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2120    2.5196   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8090    3.8154   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2166   -1.2009    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1291   -1.7850    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2226    1.3074   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1401   -3.0256    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6087   -3.0238    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8569   -0.8812    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830428
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-32
-69
-45
-63
-31
-51
-26
-73
-40
-59
-1
-37
-6
-36
-10
-14
-42
-64
-30
-57
-70
-25
-11
-33
-61
-27
-67
-71
-52
-17
-43
-66
-34
-28
-9
-50
-39
-35
-44
-74
-55
-20
-60
-47
-68
-56
-5
-2
-72
-58
-23
-29
-24
-65
-53
-18
-41
-62
-38
-15
-46
-22
-54
-49
-48
-4
-16
-7
-21
-19
-12
-75
-8
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 0.14
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.69
-21 0.12
-22 -0.15
-23 -0.15
-24 0.19
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.37
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-5 -0.71
-6 -0.55
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 3 5 9 10 17 rings
-6 21 22 23 24 25 26 rings
-6 7 9 10 11 12 14 rings
-6 8 13 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1C00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.6359
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.812
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17060338543456060092
-100830 39 18337390436264513325
-10299344 5 18113057142566282663
-10625338 86 14836405808927318299
-106641 1 18202278126837199818
-10670039 82 15140669272831524303
-11315181 36 17703792518735678059
-11456790 92 18059591217535681315
-11524674 6 17275386525860997415
-11719270 70 18202004330381748166
-11991303 11 14129068053387326433
-12516196 113 18413108359801757912
-12592606 108 18410571816937181055
-12623949 98 17702959015754867390
-12643181 29 17676208004666142179
-13673619 4 17894628166971939285
-13685833 64 18411138039259614146
-13885169 127 18410292485085672065
-14251764 18 18130788966423779020
-14294032 229 16517078516039156581
-14556957 393 15068910711217169183
-14856354 85 15213305244878286683
-15183329 4 17676482857050786051
-15419008 91 18263623169637019861
-15849732 13 18201719561053935855
-16120349 18 18130781300203035648
-17492 89 18121779423109366186
-1754911 235 7853576782404076227
-1768 124 17988926677911269782
-18335252 98 18413107252565222350
-19841028 212 18188487957265479178
-20028762 73 18342741827316655862
-20238998 120 18412825780961417432
-20281389 69 11527953339501696378
-20721686 124 11819263452572366768
-21130935 74 18342458187908029963
-21150785 3 13479133492787396433
-21267235 1 18411421700691274180
-21315763 28 18410575132894097823
-21623969 137 17989210330283106718
-21792934 111 18342448245127701312
-22224240 67 16272205293194285318
-23522609 53 18046097975478724637
-23559900 14 18337106886696649473
-3004659 81 18113054956280255385
-3103668 31 17896031058411452013
-335352 9 18408886256873841759
-3383291 50 18261959638877972275
-4066623 53 15068622704133024926
-4073 2 18041846245612504147
-4340502 62 15339123437980274140
-465052 167 18343306976529982206
-5104073 3 18057316190359406778
-559249 180 18411419527775627287
-5758199 1 10952054459299460917
-59682541 35 18201712977802520362
-59682541 52 14634866449380730218
-6126387 218 18272369754997584977
-6138700 20 18334295370939715915
-6691757 9 15769773594175402615
-99344 41 18343584032281406783
-9962374 69 18269549606535968255
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502
-25.47
-2.23
-0.7
-13.84
-0.52
-0.01
--12.12
--3.41
-0.51
-0.21
--0.48
--0.05
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1120.665
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983449.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983449.sdf
deleted file mode 100644
index f16bfaeb428589642046bb7002b580881e9f3011..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983449.sdf
+++ /dev/null
@@ -1,558 +0,0 @@
-25205919
-  -OEChem-10062121533D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -1.2848    3.9109    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2614    2.5784   -1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5936    1.1384    1.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7744   -0.3267   -0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9839   -4.1174    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3993    1.4447    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7238    1.7164    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2791    0.8522   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7440    0.9265    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6281    2.7625    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5846    2.1179   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1938    0.6617   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2415    1.4016   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6483   -0.5535   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1985   -0.2887    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1505   -1.0287    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1704   -1.6050   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7124    1.1897   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6684   -1.3626   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9563   -2.7197    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7921   -1.7451   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3202   -3.9422    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2528   -3.0113   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9841    1.7147    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7458    2.7730    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6880    0.2360    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8827    2.3479   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8173   -0.6703    2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6531   -0.4050   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4927   -1.9739    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7942    1.3492   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4857    0.4964   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2566    2.1520   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2951   -1.6519   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5997   -0.7982   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9135   -2.2865   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0339   -2.6455    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1401   -0.9128   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8879   -4.8422    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8159   -3.1754   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 11  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 22  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25205919
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-61
-49
-189
-100
-154
-162
-241
-228
-186
-113
-316
-174
-187
-200
-263
-265
-114
-251
-147
-96
-181
-144
-305
-95
-40
-138
-258
-125
-76
-176
-288
-247
-23
-253
-221
-177
-303
-236
-128
-293
-231
-277
-260
-74
-266
-139
-82
-57
-244
-272
-310
-225
-214
-72
-75
-117
-86
-284
-185
-238
-69
-280
-110
-235
-197
-283
-166
-175
-301
-156
-50
-160
-270
-44
-282
-18
-98
-118
-35
-192
-276
-53
-111
-275
-286
-196
-232
-24
-256
-204
-7
-22
-290
-33
-315
-119
-212
-135
-308
-262
-34
-211
-215
-151
-16
-87
-38
-93
-278
-130
-137
-230
-210
-39
-168
-295
-222
-157
-51
-299
-302
-209
-261
-201
-29
-84
-146
-311
-105
-10
-306
-107
-161
-81
-167
-271
-250
-83
-218
-267
-171
-36
-30
-88
-252
-2
-182
-46
-54
-307
-102
-19
-193
-48
-281
-11
-313
-170
-226
-143
-233
-155
-184
-71
-5
-132
-298
-254
-150
-237
-112
-246
-85
-158
-79
-109
-314
-169
-32
-264
-103
-133
-14
-8
-126
-205
-31
-191
-45
-180
-64
-304
-223
-4
-148
-273
-163
-99
-183
-179
-97
-287
-1
-20
-268
-257
-309
-216
-108
-37
-312
-136
-292
-188
-28
-207
-243
-104
-6
-294
-195
-159
-291
-58
-178
-198
-78
-41
-52
-219
-172
-145
-296
-208
-26
-47
-101
-115
-249
-227
-42
-199
-234
-165
-122
-248
-27
-164
-89
-68
-70
-15
-63
-43
-245
-17
-153
-242
-206
-259
-94
-21
-62
-203
-116
-140
-121
-80
-285
-73
-274
-141
-131
-279
-91
-134
-224
-194
-127
-60
-142
-269
-190
-220
-66
-90
-106
-213
-120
-59
-9
-149
-56
-239
-202
-123
-152
-55
-25
-92
-12
-229
-65
-67
-217
-240
-129
-289
-13
-77
-297
-124
-255
-173
-300
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.64
-11 0.64
-12 -0.14
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 0.1
-18 0.14
-19 0.14
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-26 0.4
-27 0.15
-28 0.15
-29 0.4
-3 -0.87
-30 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-5 -0.62
-6 0.03
-7 0.51
-8 0.03
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 6 8 10 11 rings
-6 5 17 20 21 22 23 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-01809C9F00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.4521
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 70 18194111932932931956
-11578080 2 16741376959189948733
-12054548 360 18051980517278754734
-12363563 72 16917061119164680916
-12539773 59 17607000305902006397
-12553582 1 17977097186910778763
-12712778 12 18268973333731508930
-12788726 201 18188208818027641075
-13009979 54 18042388270833347578
-14251740 79 18199479766154033574
-14251751 93 18261686869735847738
-14251757 5 18340219548148582646
-14790565 3 18339653256827013273
-15210252 30 17465944169542799268
-15463212 79 18259987046481880738
-15664445 248 17613997817091762053
-16752209 62 18338784667819614383
-17492 54 16601254243800534292
-17921350 177 16375206258294284102
-18785283 64 17257111267901417897
-19591789 44 18411972560464738067
-20645476 183 18189050910742811411
-21330990 113 18340220613453076273
-22907989 373 18408604790149514357
-23557571 272 18268975631063998648
-23559900 14 18130782306026788114
-3117164 225 17688610668186057219
-340366 18 18115028485553184436
-35225 105 18342454858975969398
-5282940 2 17332812643077707978
-70634741 139 18271261469427110030
-81228 2 18197765807777566987
-90525 40 18262802839398818240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.65
-6.77
-4.87
-1.53
-5.52
-1.66
--0.06
-1.9
-2.84
--5.53
-0.32
-1.11
--0.84
-0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-972.063
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983534.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983534.sdf
deleted file mode 100644
index 97c76696746bcc210a9a949959cd4948b89471ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983534.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-44237411
-  -OEChem-10052120433D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -0.4059   -1.4273   -0.3179 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7714   -0.2428   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8254    1.0647    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4138   -0.6902   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9750   -0.4184   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5501    0.8863    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2798    0.2506    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3364   -0.7569   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7417    0.8244    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4223   -0.0790   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5242    1.8855    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8812    1.5554    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6904   -0.0700   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1435    0.2871    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8092    0.2631   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7782   -0.1875    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6088    0.8906   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1321   -1.3404    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1097   -0.2353   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0787   -0.6860    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7444   -0.7098   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9470    0.5336   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4916   -1.5977    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6123   -1.7787   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6005    1.6152   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5795    1.2870    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2230    2.9064    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5912    2.3531    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1438   -1.1684   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3247    0.6283   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2694   -0.1759    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3308    1.8898   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4754   -2.1267    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6279   -0.2545   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5728   -1.0560    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7569   -1.0981   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7028    1.2438   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8885   -2.5704    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 22  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44237411
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-33
-30
-21
-14
-29
-9
-19
-31
-3
-5
-15
-27
-22
-17
-16
-6
-7
-32
-11
-26
-24
-28
-12
-2
-4
-25
-20
-18
-13
-10
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 0.46
-11 -0.15
-12 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.85
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.62
-5 0.04
-6 0.23
-8 -0.15
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 donor
-1 4 acceptor
-3 2 3 10 cation
-5 1 3 5 6 10 rings
-6 14 15 16 19 20 21 rings
-6 4 13 17 18 22 23 rings
-6 5 6 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A3026300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.4374
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.593
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17984977360781663886
-10066227 49 18114177476422987074
-10299344 5 18131634491139845367
-11315181 36 17748830718348899333
-11646440 116 17632580452405920248
-11719270 70 18341609295969687078
-12091667 2 18273496763375241641
-12166972 35 18060700610728638425
-12236239 1 17346599681819646313
-12516196 113 17060618893315051736
-13533116 47 17632579302067263078
-13685833 64 18411139130112820136
-13862211 1 18272087184250331921
-14170010 4 18410572916317004904
-14251764 18 18202284710109662144
-14251764 46 17821729437832354170
-14849402 71 17346030198773212624
-14933364 13 17894630357468297021
-15131766 46 16663197267872182604
-15183329 4 18343861121505183743
-15419008 47 17531239570034939349
-15461852 350 14634871973030608403
-15716309 27 18342739615977430803
-15849732 13 17603587438867425910
-16120349 18 18337669823844686324
-18006028 8 18272932717414155048
-19489759 90 16588022416867520725
-21150785 3 15936411143541736371
-21267235 1 18341055125741145878
-21315759 40 18130790083727179749
-21521721 280 18201440315523792048
-21792934 111 18341320133750278496
-21792961 116 18187642467024207670
-22224240 67 17275381006537611182
-23035841 295 17561362890052930159
-232437 2 18202847635459266398
-23522609 53 18127158383393525953
-23559900 14 18262517112926821665
-23569943 247 16842784633474277950
-3178227 256 18411708694363480283
-335352 9 18341895216769591286
-4073 2 17968944226528289346
-4325135 7 17989486321377396693
-465052 167 18410295804831485382
-59755656 215 17821726113591412683
-59755656 520 18260260880733708679
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.24
-23.61
-1.44
-0.91
-13.33
-0.1
-0.03
--5.52
-1.15
--1.68
--0.13
-1.45
--0.04
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.434
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983573.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983573.sdf
deleted file mode 100644
index 35889e655d232ab80f8257543d2f7eaeb41a3bec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983573.sdf
+++ /dev/null
@@ -1,227 +0,0 @@
-49830862
-  -OEChem-10052120433D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -1.7864    0.2718   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7578    1.2685   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7803    2.2361    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3862    2.1887    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8628   -0.7834    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5915   -0.5670    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1626    0.0951   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3460   -2.0431   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6153    1.6294    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6540   -1.2365   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3223   -0.4238   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2394   -0.5055    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7830   -2.2623   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3489   -0.1582    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7010   -0.2194   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6181   -0.3012    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7864    0.0546    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5267    0.7562   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7035   -2.9175   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7226   -1.4115   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8315   -0.4713   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6832   -0.6139    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1338   -3.2876   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2423   -0.1255   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1065   -0.2546    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2971    3.1998    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4979    1.7057    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2989   -0.3774    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5962    0.8584   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0973    1.2453   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3  9  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 19  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830862
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 0.33
-10 -0.11
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.03
-15 -0.15
-16 -0.15
-17 -0.18
-18 -0.3
-19 0.15
-2 -0.34
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-27 0.4
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-4 -0.88
-5 -0.06
-6 0.03
-7 0.14
-8 -0.15
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 18 hydrophobe
-1 4 donor
-4 1 3 4 9 cation
-5 1 2 3 7 9 rings
-6 1 5 7 8 10 13 rings
-6 6 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BCE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.0213
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.557
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17775276153874804513
-10493431 412 18198635337229881161
-10498660 4 18410853222534999460
-10646746 165 18412542111534960368
-11132069 177 18411140208139107405
-11315181 36 17967813899195608934
-12107183 9 17758106009119307482
-12186901 62 18343866623574496118
-12236239 1 17749385970639582546
-12390115 104 18058182622148789841
-13140716 1 18195252341772173907
-13214271 11 18273212006220545477
-13538477 17 18260258629553004491
-13897977 58 18407762547020563604
-13965767 371 17465108136937351612
-14739800 52 18264753532916625792
-14790565 3 18124886659574753025
-15219456 202 17917715669097799926
-15669948 3 18410001139715095539
-15775835 57 18187083901652335312
-16945 1 18411416220297355475
-200 152 16081081610612002675
-20300324 65 18409732893374429738
-20510252 161 18343023259553878163
-20645477 56 18412831261306973113
-20871999 31 18413105078109029679
-21267235 1 18336554918346986243
-22094290 60 18341333374596192922
-22802520 49 17915754080218991719
-2297311 6 18342187699431217166
-23175994 123 16773803622998387418
-23402539 116 18412538834026709366
-23493267 7 18271805696647351450
-23557571 272 18272660068795301430
-23559900 14 18200315408187340078
-2748010 2 18123457535318489039
-4214541 1 18410856538782248550
-474 4 17241616190139191460
-5104073 3 18410854335395597714
-573450 72 18334283263305608898
-77492 1 17748825206856143938
-7808743 9 18339081471434806632
-9709674 26 18342182141759847750
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-350.51
-8.68
-2.01
-0.98
-8.26
-0.48
-0.1
-0.92
--0.92
--2.65
--0.02
-0.82
--0.13
--0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-775.869
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983575.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983575.sdf
deleted file mode 100644
index aa72ba1f2b1c9cf521d3daf7f05e7f4cd9818016..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983575.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-136027060
-  -OEChem-10062121533D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-    6.4481    2.3133    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.6486   -3.1408    0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    6.6434   -0.7748    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0211   -1.2608   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1992    0.7703    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9080    0.7609   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3041    0.1609   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6974    0.5267   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5512    0.3561    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9813   -0.8390   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7381    1.4554   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3466   -0.3474    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0628    1.0183    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3059   -1.2760    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5722    1.3065    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8639   -1.0033   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3164    0.9825   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9057    0.8976    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1975   -1.4122   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2184   -0.4618    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0557   -0.0322   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1773   -1.5715   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5137    2.5199   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3423    2.3689    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1305   -1.7972   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0484    1.7761    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1551    2.0768   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7008    1.6375    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4424   -2.4705   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2567   -0.7802    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9486    1.7748    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6472   -1.7476    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 17  2  3  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027060
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-5
-9
-2
-6
-3
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 -0.15
-11 -0.15
-12 0.08
-13 0.11
-14 0.11
-15 -0.15
-16 -0.15
-17 0.3
-18 -0.15
-19 -0.15
-2 -0.11
-20 -0.15
-21 0.69
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.37
-27 0.06
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.37
-32 0.45
-4 -0.57
-5 -0.55
-6 -0.37
-7 -0.51
-8 0.09
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 hydrophobe
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-6 8 10 11 12 13 14 rings
-6 9 15 16 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BB400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.414
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.729
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18343866623690443215
-10411042 1 18050285865962899770
-10595046 47 18413109459060405609
-10835480 77 18409164449968439528
-11315181 36 18272091622085841537
-11524674 6 16773795918381284631
-11719270 70 17846778473050571687
-12091667 2 17385724691140760565
-12107183 9 17765722317021108808
-12166972 35 18408325505680698085
-12236239 1 18413108368191342857
-12516196 113 18411981368788956601
-13073987 5 18341614793596047065
-13533116 47 18272087175992771954
-13685833 64 18408605855042855818
-14251732 16 18411138073398033825
-14251764 18 18273214222740265453
-14251764 46 18060420218130489196
-14461889 52 18263078967568383994
-14933364 13 18410293618651193525
-15183329 4 18410575063594411667
-15716309 27 18343864433478603495
-17844677 252 18410580578311950517
-18335252 98 18336270140946405795
-19427546 62 18263083383253595448
-20157964 124 18410576197782405592
-20281389 69 18334293171552781661
-20645477 70 18409166576573193986
-21130935 74 18413109450808295659
-21267235 1 18342461405413255110
-21315763 28 18410855460181123712
-220451 1 17917992802046963263
-23081809 10 17988921163473343741
-23402539 116 18343579655825289493
-23536379 177 18411700976512860545
-23559900 14 18340481287755875553
-239999 70 18272657823213610990
-255183 451 18055643820321163598
-3004659 81 18334576828583271234
-3014965 18 18337668616299109863
-34797466 226 17489596696851622676
-3545911 37 18410292531950504196
-3663271 9 18272374161502135929
-4073 2 18115029713560721554
-465052 167 18201158763491215454
-5104073 3 18130223753054371880
-6025842 7 18411703184585038542
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.37
-22.62
-2.33
-0.61
-19.66
-1.2
-0
--0.86
-0.01
--4.4
-0
--0.08
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-859.085
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983589.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983589.sdf
deleted file mode 100644
index a7ad8b65a9509a470b1edf23eb30ea1659fffa0e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983589.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-49830333
-  -OEChem-10062121533D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.9686   -5.0594    0.2147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9777   -1.9173   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5050    2.4904    0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1852   -1.0025   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0833   -2.4734    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2930    1.0026    0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4852    3.2665   -0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6103   -0.6201   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8293    1.1969    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6849    0.0319    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0010   -0.7817   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4333    1.3634    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7509    0.5491   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6114   -2.0915   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1413   -3.3856   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5024   -1.2624    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3793   -0.1294    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0806    1.2563   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2286   -3.5173    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2949    1.9343   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7480   -0.2551    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9139    2.0291   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0535    3.4148   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3286    3.9603   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0294    0.0242   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4254    0.5506    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6815    0.2029    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1908   -0.6414    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5896   -1.5060   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9169   -1.1917   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8469    2.0838    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5123    1.7697    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7595    0.3787   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2425    1.2216   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5615   -2.6923    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4509    2.3581   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6005    2.8973    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8007   -4.2458   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3963   -1.1172    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2799    1.2116    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0743    1.5864   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1817    4.0537   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4558    5.0390   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 36  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830333
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-58
-32
-18
-52
-35
-26
-24
-36
-53
-9
-30
-25
-56
-22
-11
-55
-8
-50
-44
-2
-41
-39
-54
-13
-19
-49
-15
-23
-47
-31
-59
-28
-60
-48
-3
-46
-17
-4
-29
-38
-45
-21
-51
-7
-33
-10
-42
-27
-16
-34
-40
-14
-37
-6
-43
-12
-20
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.41
-15 -0.15
-16 0.67
-17 -0.05
-19 0.49
-2 -0.87
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.99
-35 0.4
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 4 5 16 cation
-5 6 17 18 20 21 rings
-6 4 5 14 15 16 19 rings
-6 7 18 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F859BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.2486
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17761775061698747715
-10670039 82 16461651473226389188
-10937287 8 18266176317081890140
-1100329 8 18338514244352782752
-11370993 70 18267017443699009585
-12107183 9 18191285274028758976
-12173636 292 17978507864581997878
-12403260 363 18194951057673278670
-12633257 1 18334283280047517416
-12978246 48 18193556907115193457
-13009979 54 17629764461768389539
-13134695 92 18048038476014848455
-13140716 1 18410290354639267304
-13583140 156 17604422019774681211
-13590594 115 17762059835041270611
-138480 1 18194402178027119407
-13878862 14 17972861593849288877
-14466204 15 18337378392700721352
-14790565 3 18336553814920602380
-15081414 286 18267587901096645119
-15420108 30 18199446853809581794
-16087824 20 17041763089449248685
-16760501 71 18339089199056379153
-19301679 30 16967167814259137099
-19591789 44 18267029345664868390
-19930381 70 18409163299486715021
-20510252 161 17763466518482548874
-20621476 13 18336826381865498333
-20739085 24 18261112972027236476
-21033648 144 18041829731621233709
-21041028 32 17760364392363996198
-21298829 104 18270678658864955849
-21860390 5 18271808956274400007
-22749437 52 18267865180012094489
-23558518 356 17611742710453945546
-24771293 8 18127953258066490858
-3117164 225 17979615047791849136
-335352 9 18410008884231960684
-350125 39 18120944072626985531
-3886686 26 17763708343106589288
-474 4 18411134740830394835
-5048184 11 18194405712959673629
-5081480 168 17270361671231436087
-58902169 19 17696725807317932733
-6328613 192 18191872430360312036
-6371009 1 18194941149378463957
-9981440 41 18265889344826947467
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-9.03
-5.94
-0.8
-11.13
-3.21
-0.03
--6.39
--0.02
--6.01
-0.06
-0.7
--0.06
--0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1011.988
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983595.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983595.sdf
deleted file mode 100644
index 8a5ba82757cb435156b93bdc15eb3ee19867900f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983595.sdf
+++ /dev/null
@@ -1,645 +0,0 @@
-49830474
-  -OEChem-10052115193D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    2.2623    4.6902    0.5648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.4962   -0.6310    0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8703   -0.7086   -0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8514   -3.9406    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6315   -2.8481    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1522   -0.5376    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4266   -2.4778    0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4163   -1.6872   -0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4279   -2.3106    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5179   -3.6866    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9601   -2.5539   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1683   -1.7246   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7621   -1.8582    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2583   -1.9759   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4059   -4.5313    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8411   -3.9331    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6947    0.3186   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5195   -0.8448   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1181    1.3781   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4550   -0.0020    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1532    1.1203    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4744    2.6155   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5564    1.4690   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5447    2.0999    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8660    3.5952    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9009    3.3373    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4864    2.2928    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7224    2.0258   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5821    3.6732    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8181    3.4061   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7481    4.2299   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0940   -0.6487   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5006   -5.6022    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7196   -4.5755    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5758   -0.1661   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1400    0.7636   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9014   -0.1556   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2943   -4.8372    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3793    0.0928   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6674    0.1630    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6652    2.8286   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3514    1.8997    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3646    4.5586    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2058    4.1001    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5797    1.8924    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5657    1.4017   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7254    3.8395   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8369    5.3037   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830474
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-144
-240
-188
-347
-168
-62
-41
-227
-79
-172
-312
-202
-200
-282
-226
-163
-161
-277
-178
-335
-239
-108
-259
-109
-333
-146
-180
-242
-89
-316
-247
-63
-343
-231
-166
-132
-278
-149
-182
-52
-211
-218
-91
-309
-207
-193
-129
-133
-147
-191
-235
-233
-339
-251
-164
-319
-252
-140
-322
-245
-346
-73
-297
-214
-167
-310
-131
-139
-135
-222
-262
-308
-209
-221
-323
-220
-217
-98
-177
-169
-28
-184
-290
-187
-53
-59
-317
-274
-157
-223
-212
-95
-176
-206
-47
-185
-286
-248
-296
-228
-192
-311
-134
-83
-24
-174
-243
-190
-66
-234
-136
-291
-195
-186
-138
-175
-340
-249
-229
-159
-100
-320
-276
-203
-314
-110
-50
-237
-60
-84
-69
-302
-16
-295
-103
-199
-49
-137
-61
-115
-265
-64
-112
-181
-255
-287
-67
-326
-57
-142
-32
-224
-328
-281
-58
-354
-114
-70
-183
-266
-293
-194
-155
-264
-279
-152
-216
-81
-122
-269
-253
-348
-156
-43
-179
-76
-106
-54
-350
-208
-42
-102
-145
-104
-94
-9
-123
-261
-215
-45
-307
-44
-121
-254
-349
-11
-88
-351
-125
-238
-219
-12
-334
-153
-306
-27
-75
-39
-65
-327
-99
-344
-341
-300
-25
-353
-4
-197
-15
-246
-321
-263
-29
-120
-143
-271
-268
-77
-34
-117
-158
-304
-324
-78
-38
-124
-154
-275
-299
-329
-160
-150
-284
-10
-315
-56
-141
-33
-313
-37
-80
-236
-294
-93
-116
-345
-283
-210
-352
-35
-128
-338
-20
-113
-298
-256
-151
-148
-8
-337
-342
-272
-165
-46
-332
-267
-96
-292
-303
-280
-126
-3
-225
-21
-170
-74
-288
-107
-7
-198
-257
-305
-55
-189
-18
-336
-105
-92
-13
-285
-101
-86
-230
-97
-331
-162
-6
-119
-289
-241
-232
-23
-68
-26
-318
-204
-260
-19
-250
-30
-301
-36
-171
-22
-118
-201
-31
-87
-72
-270
-71
-90
-244
-273
-258
-173
-40
-111
-325
-130
-1
-85
-82
-330
-17
-51
-205
-5
-196
-213
-48
-127
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.18
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.18
-3 0.31
-30 -0.15
-31 -0.15
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-38 0.27
-39 0.37
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.71
-6 -0.49
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 6 donor
-5 3 7 8 14 18 rings
-5 4 5 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.467
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18411989056833586177
-10439779 11 18194671795385674848
-10917259 69 18337957892107990316
-11059048 146 18339639061253049193
-11070050 100 16878227446065235355
-11101153 10 18413100672569888639
-11479125 193 18410018753523826321
-11828042 163 18341061735944189540
-11973864 155 18048904044816316665
-1200032 147 18113905983392792640
-12107183 9 18116973646878482890
-12925494 130 18409725197115068033
-12975358 362 16983238388275357881
-13590594 115 17401767423860935995
-1361 2 18410578344749836448
-13885169 86 18340772546688892889
-13944108 23 18339083670990396460
-14251764 75 18411141329141317845
-14429114 114 18339919441044650473
-14664723 55 18042975461603572804
-14790565 3 18410574015226778231
-14849402 71 18265052431752670746
-15081414 286 17979349759924384295
-15082195 135 18267843087043033751
-15320291 9 17546995790314280765
-15320295 198 17756707434671957189
-15320467 1 18049722115874183844
-15351339 4 18341323500250420529
-16067689 134 18269569242483627181
-16112460 7 18412548708083215312
-16708801 149 18266439048837424992
-16728433 281 17974019641808758668
-16992779 147 18267034851449017105
-17627616 140 18412262814017693329
-19302320 297 18265897956014706259
-20691028 202 18199182902663137265
-21133410 58 16606039790656663740
-22122407 14 18410016532898886235
-245318 6 18187094982757864317
-4066623 53 17696205707910410062
-4173938 77 18268160751092296845
-437795 171 18261667069800477157
-437795 96 17753604638528203765
-508180 173 18341343245000466130
-5104073 3 18113898213460117459
-5223283 242 17627537959058929038
-53794403 172 18338803312230253534
-550186 72 18050003595715509111
-57724786 102 18339921498608330919
-5951187 136 18200324212311115238
-6058803 2 18268970056445251759
-636783 98 14870466909831214765
-7970288 3 8467473181795441438
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-604.08
-16.72
-7.91
-0.96
-9.12
-0.14
-0.08
-20.97
--0.45
--4.71
--1.4
-1.07
-0.41
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1338.383
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983630.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983630.sdf
deleted file mode 100644
index f792af0e224e5433b0c85a1f48196796e364685f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983630.sdf
+++ /dev/null
@@ -1,233 +0,0 @@
-15504063
-  -OEChem-10052115193D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -5.2015   -0.7858    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4774    0.8122    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2691    1.8468    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6674   -0.5433   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8462   -1.4581   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0832    0.7802   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3178   -0.8261   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5694    0.2483   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0201   -0.4766   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9971    0.0254   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0522    1.5450    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6877   -0.0838    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6886   -0.0817   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0658   -0.2992    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0668   -0.2973   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7553   -0.4060    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8804   -2.0693   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8796   -2.0701    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0307   -1.8539   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0124    1.6721    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7069    2.4127    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1658   -0.0031    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1675    0.0005   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6020   -0.3839    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6039   -0.3806   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8283   -0.5738    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15504063
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-11 0.16
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-19 0.15
-2 -0.55
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.62
-4 -0.14
-5 0.2
-6 0.43
-7 -0.15
-9 0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 9 rings
-6 10 12 13 14 15 16 rings
-6 3 4 6 7 8 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00EC92BF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.8991
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.549
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11046707 91 18408885148555871283
-11132069 177 18343582936578702303
-11543360 7 15719677657658122035
-11578080 2 17460565174462214972
-12032990 46 18342742931238509181
-12236239 1 17749107773292338578
-12251169 10 13470690343082054964
-12403814 3 13326856617467370875
-13103583 49 17609538048196368707
-13288520 33 18410857646329936006
-13581323 91 18409443666219107138
-13675066 3 17561363989242784993
-13760787 19 17240203252787654043
-13760787 5 17530689800971540893
-13862211 1 18410569617797984767
-14115302 16 17749113330505525794
-14252887 29 17632583742688523990
-14289901 80 16271921623162186402
-14386348 63 17917714599809023294
-14993402 34 17530970189247581838
-15219456 202 17489867107701882620
-15342168 16 15911899817013333592
-15536298 74 18340768259826553024
-15848700 24 18343579668040128893
-16752209 62 18261101950892643811
-16945 1 18410855430279850433
-17804303 29 18341612637743854593
-17834072 33 16515688878863638555
-18175812 5 17632294596699632796
-18186145 218 17603581971431755244
-18222031 100 18342172306342027909
-19026448 4 17060621070747374001
-19026448 5 17022620849379807669
-19141452 34 17632295718087400751
-19784866 240 17023176073156737770
-200 152 16732698342144582668
-20028762 73 17986676085548364759
-20279233 1 17846781806071416630
-20510252 161 18130224861108675536
-21267235 1 18408612473967481467
-22646028 1 17894909616215379050
-22854114 59 16845572019655723354
-2297311 6 18272099279294995036
-23048698 100 16950003625682858918
-23366157 5 17899130799962941180
-23402539 116 18343293769700706207
-23402655 69 15140678077198034214
-23536379 177 16081081568126274135
-23557571 272 18201728314566634444
-23559900 14 18271248210324717462
-26918003 58 16415480458439075854
-4047638 21 11530482238089474990
-4340502 62 14836412458290631007
-43471831 8 18263359205093976602
-449060 50 16988837319766564328
-465052 167 18261403299031725387
-474 4 17096944670696910612
-5104073 3 18268154326374844465
-5374978 207 18410288138399368728
-573450 72 18187356584899504512
-69090 78 17060051566542153079
-7364860 26 18199188584398642680
-77492 1 17676210139443793796
-8863177 126 17607822891719841331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-9.48
-1.27
-0.98
-0.95
-0.36
-0
--2.61
-0
-1.01
-0
--1.29
--0.07
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-699.643
-
-> <PUBCHEM_SHAPE_VOLUME>
-166.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983640.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983640.sdf
deleted file mode 100644
index ce213b4328a6ac9434ede5a0a12d93f1e9906cd3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983640.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-49830347
-  -OEChem-10052115193D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-    8.7723   -0.4782    2.3783 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3811   -3.6247    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4703   -0.2804    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0404   -0.3806   -1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4324   -0.9458   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9785    3.7574   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6425    3.4674    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1869   -0.1038    1.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4610   -0.3689    0.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8329   -1.2472    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8724   -2.0104   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9238   -2.6113    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0102   -3.3570   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3220    0.3528   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1473    1.5494    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3410    0.4058    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4463    1.0752   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9698    0.8994   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0692    0.2751    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5434    1.8869   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9340    2.9243   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1906   -0.6762    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8623    1.3507   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9300    0.0901   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5811    0.3336    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2227    3.2330   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8141    0.0218    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3024   -0.0366   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9535    0.2069    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2168   -0.2943    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7364   -0.5534    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1114   -0.8662   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8550   -0.6849   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8743   -0.6030    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2493   -0.9157   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1307   -0.7841    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2389   -1.0073   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2390   -0.4895    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4436   -1.2497   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3999   -2.0521   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8107   -1.8315   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3999   -2.6202    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9719   -2.8635    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6493   -4.1581   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4210   -3.3919    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0031    1.0720   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6169    0.3023   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0533   -1.7407    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5462    0.0436   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0759    0.4787    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9956    3.9742   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9012   -0.1768   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3387    0.2548    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5259    4.4683   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1600    2.8816    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4840   -0.0507    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4573   -0.2810    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0170   -0.6577   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2344   -1.0578   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0163   -0.8231    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2766   -0.8901   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6482   -0.2406   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8898   -1.9957   -3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 54  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  3  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 26  2  0  0  0  0
- 22 48  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 33  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 61  1  0  0  0  0
- 37 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830347
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-10
-12
-25
-35
-39
-42
-9
-48
-40
-6
-45
-30
-34
-5
-23
-11
-22
-41
-15
-32
-47
-44
-27
-13
-43
-24
-8
-20
-46
-26
-7
-36
-19
-33
-17
-29
-37
-3
-4
-18
-38
-16
-28
-21
-31
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.19
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.47
-16 -0.05
-17 0.14
-18 -0.2
-19 0.05
-2 -0.56
-20 0.07
-21 0.41
-22 -0.01
-23 -0.07
-24 -0.15
-25 -0.15
-26 0.16
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.28
-30 0.69
-31 0.12
-32 -0.14
-33 -0.15
-34 0.19
-35 -0.15
-36 -0.15
-37 0.14
-4 -0.57
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.37
-57 0.37
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-7 -0.9
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 21 cation
-5 3 15 16 17 22 rings
-6 19 24 25 27 28 29 rings
-6 2 5 10 11 12 13 rings
-6 31 32 33 34 35 36 rings
-6 6 15 17 20 21 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.9147
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.13
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12540992794113468540
-10076449 9 18131631166751087289
-10162869 55 17168144542474739358
-10168742 298 18272662216817436454
-11061554 47 7925913672979128695
-11756154 67 18409164438048648413
-11963148 33 18335126593573611443
-12089408 11 17676487216242215584
-12539745 222 17917717885880927249
-14202775 3 18340769244139455022
-14344974 52 18408603687218709320
-15183329 4 18262806164843072592
-15274700 256 18335978749058896874
-15392192 29 18187373147490799563
-15461852 350 18333732403442246749
-15510794 2 17917993871836984086
-16992752 21 18335137579619107417
-17686467 74 18411971481974928913
-20105231 36 17775283880969720751
-20982279 24 17203062815285490326
-21927370 108 17561367275278434825
-22149856 69 10519990358002478788
-23729417 116 18260543390987968757
-249057 3 18409729561007549644
-3092352 35 18040433266825375098
-4339292 15 18411418431767877739
-45377200 153 18130784577020794679
-4760202 170 14201404906573789166
-54039377 194 18335420201800479183
-54728670 133 15769507426847055785
-6057620 51 17822289050654261306
-636775 8 18409168814361561359
-9937071 3 17346882243534164662
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-711.66
-41.25
-3.14
-1.6
-28.55
-1.02
--0.29
--35.79
--8.53
--11.75
--0.42
-5.11
--0.46
-2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1558.588
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983715.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983715.sdf
deleted file mode 100644
index e430a7c57a7af5c4a28ac3cacd717ee2cf4935a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983715.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-23652669
-  -OEChem-10052115193D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -4.3020   -1.0423   -1.2640 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4964   -3.1435   -0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8729    0.3833   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3198   -1.1563    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9163    3.3450   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5299    1.6519   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1791    3.9652   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5014   -2.2099    1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7891   -3.6225   -0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8454   -1.0795   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1759    1.0465   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1197   -1.6793   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2534    0.2281    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6885    1.1157   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4387   -1.9778    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5285    0.6705    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5953    2.3360   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6354   -1.3627    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3425    1.4040    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4093    3.0694   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2829    2.6035   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2721    2.9696   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8381    1.3285    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1049   -0.0793    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2447   -0.8725    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8603    2.2540   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5529   -2.4139   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4675    3.5707   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1444   -0.4223    2.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0180   -4.8601   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2839   -6.0200   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9894   -1.4860   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7459   -1.3772    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1453    2.0399    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4403    1.1744   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0932   -2.7712   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2013   -1.4328   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0439    0.1816    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2242    0.7156    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5463   -0.2496    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4499    2.7225   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3493   -0.9203    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0865   -0.6068    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3804   -2.1401    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4945    1.0275    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3745    4.0008   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7948    4.3276   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9068    1.9806    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2000    4.3693   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8091   -3.6875   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9233    0.3129    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2627   -1.2609    3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1683    0.0353    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8768   -4.7360    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1405   -5.0880    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4546   -6.9416   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4340   -6.1805   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1670   -5.8267   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 22  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  2  0  0  0  0
-  9 27  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 45  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 46  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23652669
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-41
-30
-4
-21
-39
-44
-9
-8
-50
-38
-43
-20
-45
-47
-46
-42
-17
-40
-54
-49
-51
-29
-25
-24
-11
-53
-14
-37
-6
-13
-23
-52
-28
-48
-31
-19
-35
-10
-22
-3
-15
-32
-33
-18
-34
-27
-12
-5
-36
-2
-16
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.08
-10 0.37
-11 0.37
-12 0.3
-13 0.3
-14 0.1
-15 0.57
-16 -0.15
-17 -0.15
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.1
-22 0.72
-23 0.36
-24 -0.01
-25 0.05
-26 -0.15
-27 0.46
-28 0.16
-29 0.18
-3 -0.84
-30 0.37
-4 -0.66
-40 0.15
-41 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.15
-49 0.15
-5 -0.6
-50 0.4
-6 -0.62
-7 -0.62
-8 -0.57
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 5 donor
-1 6 acceptor
-1 9 donor
-3 8 9 27 cation
-4 5 6 7 22 cation
-5 1 8 24 25 27 rings
-6 14 16 17 19 20 21 rings
-6 3 4 10 11 12 13 rings
-6 6 7 22 23 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0168E93D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.8144
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10391435 84 18337943511971498528
-10622 236 18335977674757923007
-10940486 97 18260834748077375997
-11135609 99 18336270038173249820
-11607047 403 17622996207638053128
-117089 54 18265054823986501919
-11761917 116 18339366396082288990
-11801155 225 18192425269523518402
-11828042 38 16897912359627192431
-12643181 29 18263360304626423805
-12645989 146 18338521961729129219
-1361 4 18338800121644520150
-13782708 43 18342737404290800448
-13911852 28 18050849124826334415
-14279260 333 17750238023864273322
-14344974 204 18413388757127663518
-14429380 30 18265053715947755811
-14844126 61 18336270063837747017
-14950920 106 17346603023051268537
-15183329 4 16588026793001281058
-15399243 27 18193573378241686895
-15467298 65 18115579328305983578
-15538507 19 18338794624044943138
-15684393 108 17314253174626825254
-15803439 3 17464219809774401293
-17492 89 18338233902841470741
-18393751 57 16977003503740685553
-18608769 82 18337950083629962640
-19303781 99 18040719199007344178
-19315092 285 17485659470160652737
-20775438 99 16826697000380525539
-208703 8 18338789143139055367
-21133410 171 17541326545542997243
-21133665 82 18120091676512151277
-23523787 8 17538238953899275429
-23559900 14 18410005533467457976
-249057 3 18115591435554974845
-3146121 3 18337107991004657540
-3383291 50 18340489964027526609
-397830 11 18272639170096902168
-404807 14 18121220038073778699
-4073 2 18336267834712770944
-437795 96 18199194992463540231
-44062 13 18409172086805433181
-44426695 248 15840980204625324182
-4616759 239 17915446213116803328
-4625314 4 18264772057284347396
-484985 159 18409160009799904775
-531348 171 18410577258206889283
-56633871 153 18268162010366962963
-6058803 2 18191607413266185437
-6431902 208 18408323306445633910
-6441014 3 18268145542909234879
-6636798 310 17418089966517888491
-70251023 43 17760647363107443305
-7970288 3 18051693549455941943
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.08
-20.95
-6.65
-1.18
-38.61
-6.38
--0.6
-23.24
--1.79
--12.94
-2.29
--1.48
-0.42
--1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1266.555
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983884.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983884.sdf
deleted file mode 100644
index 19145562cfdaeeaf98d0ab56a208f8fdc741be60..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983884.sdf
+++ /dev/null
@@ -1,187 +0,0 @@
-12666261
-  -OEChem-10052115193D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-   -0.6370    0.2179   -0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1928   -1.8552   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1969   -1.5828    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9086    0.6917    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4283    2.4923   -0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7431    0.3580    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2209   -0.9543   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9134   -1.1430   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6874    1.1508   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6300    1.4442    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6050   -1.2055   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0053    1.1776    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4880   -0.1257   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1135   -0.6660    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3029    2.4733    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9845   -2.2223   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7074    2.0071    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5594   -0.3058   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1666   -0.9899    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1966    3.1554   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5097    2.8902   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-12666261
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 0.29
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.6
-15 0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.06
-2 -0.57
-20 0.4
-21 0.4
-3 -0.58
-4 -0.66
-5 -0.85
-6 -0.15
-7 0.23
-8 0.31
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 5 donor
-4 1 2 3 8 cation
-4 1 4 5 9 cation
-5 1 2 6 7 8 rings
-6 1 3 4 8 9 14 rings
-6 6 7 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00C1459500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.4659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.72
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411978061700944976
-10967382 1 18338799030063352806
-11132069 177 18341608243601797280
-11206711 2 18410576167026518940
-12032990 46 18337398256750599667
-13380535 76 18411134710438758007
-14144814 61 18410292501843307882
-14325111 11 18410855473176704424
-14790565 3 15090596834961652123
-15442244 35 18265612070496887818
-15775835 57 18412552010917716984
-16945 1 18410573937922830022
-17844478 74 18334306382834637483
-193761 8 18050285868970015555
-19973954 147 18410857646445986972
-20510252 161 18343303677699901104
-21267235 1 18410302431575996738
-21501502 16 18411138008894182250
-2334 1 18266460003982523951
-23402539 116 18270669978345049943
-23402655 69 18270105834955066989
-23463225 33 18335417950593914154
-23552423 10 18261393390093390694
-23559900 14 18055075359982587110
-2748010 2 18339079418386905471
-5084963 1 18201720652065150146
-528886 8 18411414033546922866
-53812653 166 18343297089610257648
-7364860 26 18269554944943154486
-8809292 202 18261398861824009130
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-263.21
-5.1
-2.04
-0.59
-0.62
-0.48
-0
-0.11
-0.05
--0.43
--0.03
-0.05
-0
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-595.154
-
-> <PUBCHEM_SHAPE_VOLUME>
-134.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983923.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983923.sdf
deleted file mode 100644
index afdb0a8df1c993cfc744dfc43caf11a3c798bb35..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983923.sdf
+++ /dev/null
@@ -1,412 +0,0 @@
-49831008
-  -OEChem-10052115193D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-   -3.5651    0.4689   -0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2698    1.3704   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2876    1.1115   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4278   -0.5807    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1797   -2.8829    0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2609   -2.9334    0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1191   -3.9674    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9625    1.7325    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4203    0.0145   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4496    1.7076    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8931    0.0460   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2085    0.1255   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6910    1.4032    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8933   -1.2178    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5457   -1.5148    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0075    0.6936   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0126    1.7272   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0662   -3.5306    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1608   -4.9351    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3500    1.5072    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5108   -5.1883    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3852    2.5556   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2756   -6.4453    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0658    3.8607    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6843    2.2429   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0457    4.8532    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6642    3.2353   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3449    4.5404   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3895    1.8991    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7519    2.5677   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2602    0.6629   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1746   -1.0073   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7267    2.6985    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6184    0.9874    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5018   -0.2056   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0767   -0.7276    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3042    1.1870   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9464    0.6802    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9798    2.4021    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6512   -1.9924    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9983   -3.4900    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6185    2.7387   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3645   -5.6661    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7328    0.4890    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1113   -3.7657    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6083   -7.3132    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9078   -6.4992    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9184   -6.5238   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0741    4.1458    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9511    1.2314   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7989    5.8686    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6758    2.9920   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1081    5.3128   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 40  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 20  2  3  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831008
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-61
-80
-101
-4
-14
-91
-44
-5
-90
-102
-50
-52
-33
-70
-100
-63
-40
-76
-71
-103
-62
-25
-77
-89
-8
-49
-56
-86
-55
-94
-67
-37
-96
-99
-12
-41
-15
-32
-26
-87
-65
-10
-83
-92
-60
-13
-82
-35
-53
-48
-88
-84
-78
-72
-54
-79
-16
-95
-21
-59
-97
-81
-64
-47
-31
-69
-93
-23
-36
-18
-22
-85
-28
-58
-30
-104
-42
-19
-34
-3
-51
-74
-66
-11
-38
-24
-17
-7
-68
-27
-105
-43
-9
-6
-98
-20
-29
-45
-57
-73
-46
-2
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.84
-10 0.27
-11 0.27
-12 0.41
-13 0.27
-14 -0.15
-15 0.41
-16 0.65
-17 -0.18
-18 0.37
-19 -0.15
-2 -0.81
-20 -0.18
-21 -0.33
-22 0.03
-23 0.18
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.62
-4 -0.62
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.27
-49 0.15
-5 -0.58
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.71
-7 0.3
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 cation
-1 5 donor
-1 7 donor
-3 1 3 12 cation
-3 3 4 16 cation
-3 5 6 18 cation
-5 6 7 18 19 21 rings
-6 1 2 8 9 10 11 rings
-6 22 24 25 26 27 28 rings
-6 3 4 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.8799
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18411138010033879447
-10411042 1 17834114147729582282
-10675989 125 18413394232973166424
-10721379 63 18269565956959142180
-10937287 8 18266457792470102898
-11056379 131 17545331130178689804
-11297750 10 17753891615156819685
-11763715 3 17474411079298061022
-12107183 9 18263628728268498584
-12202916 173 18058747836293281846
-12293681 160 17917156116506104625
-12977781 61 17969245420243402843
-13248334 5 18338516331227054922
-13540713 4 18113628859502874139
-13540713 5 18130221555101961645
-13590594 115 17834401116348811937
-13785724 45 17909271278030871694
-138480 1 18194401079058921010
-13955234 65 18337394846704536667
-14790565 3 18338797943605373602
-14849402 71 18267873787279043035
-15042514 8 17256812720266051522
-15230672 131 18264212586380964996
-15400415 2 18266457805271433740
-15439362 3 18408884001979243637
-15664445 248 17984998002648333422
-15927050 60 18341332305060269967
-15980000 95 17907583528083045374
-16087824 20 16897645685323508693
-167882 2 18410011005418290315
-17913733 40 18265916790010593993
-17980427 26 18341323448652264911
-19319366 153 18343582971128903421
-20238998 120 17761771762951971445
-20505436 4 17751070522092684864
-20554085 129 18130211761574662496
-21033648 144 17969206988701795229
-21033648 29 18125717039529141801
-21049683 271 18117011982727925326
-21796203 349 17691726335855816075
-21927370 108 17691139140485097467
-22311459 1 18337953390237984642
-23559900 14 18265608785284827907
-244849 19 17897188887125161131
-24771750 20 18335148591751828558
-249999 5 18410293584259527571
-283562 15 17981041131241537695
-3627633 1 17329993491106253614
-38695281 34 18337107990270954032
-4058900 60 18340216292093971112
-4409770 3 17687738763374045911
-4516262 110 18410004460558694277
-5171179 24 18046903784520772277
-5385378 56 18410015425140435849
-563151 97 18267578186471537111
-57816332 4 18264497182769972427
-6058803 2 18201996583125324349
-6371380 46 18339933709870156372
-6376802 90 17908432703664277420
-6697151 62 17757808071543571927
-6700243 42 16826197774856889148
-6898599 12 17758683639050153964
-77188 2 17978228253721151246
-9981440 41 18192153904745315273
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-541.36
-14.5
-9.37
-0.74
-19.43
-16.9
--0.03
--21.08
--0.87
--19.53
-0.94
-0.46
--0.2
--0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1160.741
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983932.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983932.sdf
deleted file mode 100644
index 7a7f8ce4d8d15a5b194bf3cc08793910b65052e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983932.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-49830695
-  -OEChem-10052115193D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    6.6803    1.8283    0.0079 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2524   -1.2651    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8068    1.5053   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0509   -0.0442   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2942    2.4651   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2308   -0.7944   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3347    0.3137    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3828    0.2344   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0878    0.7699   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4721    1.1306   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6054   -1.1531    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7585    0.5979    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9799   -0.7815    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9012    2.1448   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9024   -1.6583    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0280    2.9416   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4098    0.3445   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6447   -0.8489   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2362   -2.1018   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4074   -2.6835    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6253   -2.1657   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3698   -0.9914    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6827    0.2119    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8017   -1.8821    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6159    1.2693    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0414    2.6661   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9991   -2.7384    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0960   -1.0464   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9456    4.0237   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7588   -1.6952   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6507   -3.0154   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1266   -3.1289   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4825   -2.8911    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9946   -3.1329    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9954   -3.1340   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4538   -1.0368    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830695
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-28
-12
-10
-11
-7
-6
-9
-20
-18
-19
-5
-17
-26
-24
-2
-14
-21
-3
-13
-22
-23
-8
-4
-25
-15
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 0.31
-11 -0.15
-12 -0.15
-13 0.08
-14 -0.15
-15 -0.15
-16 0.16
-17 0.69
-18 0.43
-19 -0.15
-2 -0.36
-20 0.28
-21 -0.15
-22 -0.15
-23 0.42
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-36 0.15
-4 -0.55
-5 -0.62
-6 -0.55
-7 -0.62
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-6 5 8 9 10 14 16 rings
-6 7 18 19 21 22 23 rings
-6 8 10 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.752
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338517560452371111
-10595046 47 18408324367866928528
-10835480 77 18409721842503471684
-10968037 39 18408041836048746711
-11315181 36 18334297543523209092
-11524674 6 16487535853738624887
-12107183 9 17471852498855035370
-12166972 35 17749392598085253413
-12236239 1 18186520986195601020
-12516196 113 18341895216152425528
-12760667 363 18409732881064898203
-13073987 5 18412261714626754600
-13167823 11 18337951186940847810
-13288520 33 18410573990306242071
-13631057 29 18410854352079496667
-13685833 64 18409169939321622851
-13862211 1 18340769334259376159
-14251732 16 18411981381974142528
-14251764 18 18131073744968818683
-14341114 176 18411422787149344300
-14347332 77 18408039602417911061
-14461889 52 18337949091313234786
-14528608 73 18408890620982607500
-15196674 1 18410573942729337824
-15250474 111 18116704123973343842
-15927050 60 17551510381163368684
-16087824 20 18265050242596314245
-17492 89 18268430123400241830
-17844677 252 18339930320855966776
-17857418 61 18410293609696924286
-18335252 98 18411421747814640642
-21130935 74 18271808999509194866
-21236236 1 18340769247942954425
-21267235 1 18408890663673927915
-21315763 129 18337107857517526644
-21315763 28 18409448069009238290
-22896161 15 18410856598721750158
-2297311 6 18342462525603277165
-23402539 116 18409445865258245653
-23522609 53 18124066552332557113
-23559900 14 18411128165151620953
-239999 70 18272374114922686014
-3004659 81 18040992973096831383
-3246875 12 18268424823705822544
-329604 57 18413109455245362776
-335352 9 18410570700851891109
-34797466 226 17775293789812635300
-350125 39 18413671322360831128
-4073 2 18186527613905398954
-4214541 1 18338798897225562084
-4325135 7 18409168840173641324
-497634 4 18336548218229796308
-5104073 3 18271802368379831544
-59682541 35 18271798078081977714
-67856867 119 18261679280576661132
-7495541 125 17989480819324012448
-7970288 3 18338795736531215023
-999808 66 18041008384073168547
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.61
-18.34
-2.93
-0.6
-10.98
-0.53
-0
--8.14
-0.03
--1.31
-0
-0.05
-0
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-962.579
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983945.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983945.sdf
deleted file mode 100644
index 1f8fbeafcb683eb9932f63d1addead1d8ea37765..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983945.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-49830556
-  -OEChem-10062121533D
-
- 50 53  0     1  0  0  0  0  0999 V2000
-    3.5889    2.4907    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9502   -2.8447   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9173    2.0771   -2.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7234    1.3939   -0.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0405    3.0232    1.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4198   -1.0862   -0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4938   -0.2361   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4936   -1.2553   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8815    1.1119   -1.8657 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.1104   -1.6174    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1411   -2.6162    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7631   -2.0270   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4964   -1.1899    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0678    1.7465   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5359   -3.2113    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8996   -1.7761    2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9347   -2.7711    2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6744    1.7855    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6290    1.3489   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6386    1.7486    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9142    2.6138    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2953    2.5787    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0093    1.3104    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3930    0.2326   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7831   -0.2224   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8391    0.6532   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0438   -1.5295   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1273    0.1766   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3677   -1.9085   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1762   -0.0569   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1196   -0.6367   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2386    0.9472   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7470   -2.0681   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3028   -3.5184   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2450   -0.4139    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7843   -3.9856    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4936    1.6852   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4809    2.9125   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1927   -1.4496    3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4838   -3.2125    3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4409    0.7790   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8287    0.7136   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8846    3.0100    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0342    2.9269    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7495    1.9075    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6536   -0.3989   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7054    1.6887    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2483   -2.2437   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9859    0.8208   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6245   -2.9170   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 37  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 15  2  0  0  0  0
- 12 33  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  3  0  0  0
- 23 45  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830556
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-114
-37
-71
-129
-94
-2
-7
-151
-6
-161
-150
-26
-60
-142
-27
-46
-79
-12
-22
-53
-50
-83
-108
-80
-153
-97
-77
-73
-15
-38
-123
-41
-172
-29
-130
-106
-95
-33
-126
-11
-75
-165
-85
-90
-20
-174
-91
-155
-178
-149
-54
-8
-105
-32
-61
-62
-157
-177
-104
-25
-121
-120
-28
-127
-148
-78
-102
-133
-117
-124
-31
-109
-160
-81
-82
-43
-68
-138
-45
-168
-167
-96
-111
-163
-5
-112
-14
-152
-39
-116
-98
-110
-144
-181
-23
-40
-115
-182
-92
-44
-134
-36
-19
-24
-16
-118
-58
-52
-146
-147
-113
-125
-145
-141
-9
-166
-171
-170
-51
-173
-99
-63
-56
-162
-176
-156
-84
-184
-93
-101
-18
-103
-42
-88
-139
-69
-49
-87
-183
-137
-76
-74
-89
-48
-107
-72
-57
-159
-140
-135
-169
-86
-136
-158
-55
-128
-3
-65
-70
-131
-100
-4
-154
-10
-180
-175
-66
-64
-30
-143
-122
-35
-34
-21
-13
-119
-67
-164
-179
-47
-59
-17
-132
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-11 -0.15
-12 -0.3
-13 -0.15
-14 0.57
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 0.03
-20 0.03
-21 0.16
-22 0.16
-23 -0.18
-24 -0.18
-25 0.03
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.99
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.36
-38 0.36
-39 0.15
-4 -0.55
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.62
-7 0.18
-8 -0.18
-9 0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 2 8 10 11 12 rings
-6 10 11 13 15 16 17 rings
-6 5 18 19 20 21 22 rings
-6 6 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.3438
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18046056056639548499
-11069576 57 18188771639211508750
-11443803 9 18339646750457488164
-11607047 403 18272358781920899266
-11796584 16 18341328882356053989
-12047536 79 15913321356968048297
-12156800 1 17623262263892401232
-12166972 35 17605262987214409562
-12788726 201 18270687463430958769
-13150687 139 18190479310604765356
-1361 2 17895482556041874308
-14400156 147 17197432035988848838
-14931854 50 18339376226634363836
-15001296 14 18200310043313978967
-15003188 105 18336540543091524778
-15183329 4 18412826855514942741
-15324115 91 17530684298902260954
-15484559 13 18190753131290728876
-15664445 248 18187927347436257013
-17134984 74 18187646955307619787
-17138139 8 18268715081046264462
-17909252 39 17846507997743308598
-19026451 147 18337952294805118042
-19315092 285 18114453462130013550
-19319366 153 18334008414952304470
-21703447 108 17988916812661814209
-238 59 17824004280741863688
-3004659 81 18410293597286821861
-404807 78 17462292640415622211
-444735 86 18054495083656359663
-463206 1 18342173431734573375
-513532 50 17774435109073424330
-59682541 52 17385995145030695807
-6823239 73 17704351061034717282
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-566.03
-14.43
-4.05
-2.22
-32.34
-0.32
-0.78
-4.84
--6.95
--3.3
-1.48
--3.19
-0.49
--3.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1240.588
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983963.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983963.sdf
deleted file mode 100644
index 79e3b4839ca118af04e652c31d6d63568a57b1ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983963.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-10043997
-  -OEChem-10052115193D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    5.7210   -1.7061   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6377    0.1975   -1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7585   -0.5526    0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1922    0.1355   -0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0378   -0.2503    0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0777    2.1217    0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7326    2.2049    0.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7674   -0.7873   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3587   -0.7282    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7855    0.1834   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9697   -0.4245   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8586   -1.0840    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4816   -0.3136   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3870   -1.9149   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3869   -0.6110    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8742    1.5036    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4874   -1.0256    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1103   -0.2551   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3212    0.0474    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6965    0.1906    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8002   -0.1626   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4319   -0.1031    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4398    0.4831   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1470    1.4090    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8327    0.6306   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7044    0.7769   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9033    0.0348    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5260   -1.4081    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8537   -0.0314   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0406   -2.9006   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1139   -1.3055    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4993    0.0758   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0443   -0.8273    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3239   -0.4442    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0186   -0.5654    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6197    0.6222   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0962    1.9336    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8123    0.8644   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8373    3.1620    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8211    1.7709    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8120    1.1200   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7731   -0.7841    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0907    0.9598    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7902   -0.2010    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 27  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10043997
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-12
-18
-8
-14
-9
-11
-2
-17
-4
-10
-13
-15
-7
-5
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.28
-11 0.4
-12 -0.15
-13 -0.15
-14 -0.01
-15 0.12
-16 0.41
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.57
-20 -0.14
-21 0.69
-22 -0.15
-23 -0.15
-24 0.47
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.9
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 7 cation
-1 7 donor
-3 4 6 24 cation
-5 1 8 10 11 14 rings
-6 19 20 22 23 25 26 rings
-6 4 6 10 11 16 24 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0099425D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.9622
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16588027939119446564
-10066227 112 18341890801421936831
-10299344 5 17132114632990596095
-10319688 140 18193837041962848626
-10411042 1 17982739568191811510
-10638233 991 17846778520627365289
-106641 1 15430036591235269140
-11181472 205 18056479440536260961
-11315181 36 18272370876764653715
-11646440 116 17894635850568295669
-11719270 70 15936406723830738963
-11963148 33 14548730686158345868
-12236239 1 17060342916328989798
-12516196 113 17894349965218912525
-12730499 353 18260829272294350690
-12838862 33 16878213239183616959
-13533116 47 17703509892259969126
-13617811 41 14476967791591147136
-13668630 136 12319733679187604477
-14028597 1 13912591733003027877
-14068700 675 15626224624216768081
-14170010 4 18260832609088047564
-14251764 18 16702301239957903871
-14251764 46 17489588956829574462
-14461889 52 16660369177598862147
-14856354 85 16630521861196045837
-14933364 13 18411982459979233317
-15183329 4 15123793985458667923
-15419008 47 18040992938880467109
-1577012 14 17275100635372452061
-15849732 13 18333452041131286311
-18335252 114 18130783469156245128
-18608769 82 17458345252021575453
-20157964 124 18343303661131870374
-20554085 129 17240479217284115384
-20771845 171 16701752592092734708
-21033648 29 18115864273599522312
-21130935 74 16878217555499097771
-21150785 3 17561362885356997105
-21344244 78 13046212919282499862
-21521721 280 18413390942690341451
-221357 26 18342455920371214224
-22149856 69 16661210218253182269
-22224240 67 16732984236584774923
-22956985 138 14998223049017611778
-23081809 10 17131835343909840971
-23424782 7 18335423521441278155
-23516275 137 17202226065731610975
-23522609 53 16773256057834241753
-23576562 1 16271068488260385497
-24771293 8 17604991588810665460
-249057 3 18201719570261152766
-249999 5 17023734616131160562
-255183 451 17201093491798342782
-3004659 81 15195280945366666779
-3092352 35 17632578249752731799
-335352 9 15123787371794419121
-34797466 226 18342460322395902254
-397830 11 18116724095786859387
-4073 2 18335705000132915298
-4093350 32 18343021073241678646
-4325135 7 17060341816406009373
-5104073 3 16734093553754912185
-5283156 175 16702307828253184590
-5385378 56 16443619117236167858
-5758199 1 17603868888722932379
-58902169 19 17489582398293564964
-59682541 35 16950286234568203401
-67123 10 18343866628734607267
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519
-26.39
-1.5
-1.29
-29.72
-0.32
-0.04
-7.64
-0.33
--2.92
--0.2
-1.06
--0.01
-2.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1153.666
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1983980.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1983980.sdf
deleted file mode 100644
index eaca18b2344316544fcd3113de2d48f9c4a50756..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1983980.sdf
+++ /dev/null
@@ -1,435 +0,0 @@
-46837054
-  -OEChem-10062121533D
-
- 60 65  0     0  0  0  0  0  0999 V2000
-   -1.7153    0.3601   -0.2626 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2082   -1.5288    1.6081 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9364    0.8051   -1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6030    3.1027    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2384    0.9214    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3045   -4.7577   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6883    2.8451   -0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0400    2.5486    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0179    0.4565    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1521   -1.7561   -0.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7902    4.2709   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2127    5.0427    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6124    2.2119   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7829    3.1244   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5995    4.4717    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0853    2.6115   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8382    2.0654   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7139    5.2728    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1886    3.4204   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0029    4.7494    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3411    1.2217   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4070    0.2407   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9380    1.5009    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0344   -1.0584   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5221   -1.5956   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1528   -1.7775    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3303    1.7701    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3790   -0.9119    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2471   -3.5707   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1286   -2.8517   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7593   -3.0336    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2870   -3.0744    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6671   -3.0009   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8959   -4.9136   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8562   -4.2663    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6166   -4.1627   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7926   -5.4015    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1813   -5.3526   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7935    4.6670   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5875    4.4188   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2050    6.0947   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0804    4.9974    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7396    1.3366    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6541    1.9102   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5827    6.3109    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2011    3.0312   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8613    5.3786    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2925    0.9085    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4389   -1.0477   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7792   -1.3726    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5057   -3.2601   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8466   -3.5817    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6833   -5.4654    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5310   -5.5145   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3351   -4.3119    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1415   -4.1358   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5577    3.2623    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2270   -6.3342    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1413   -6.2457   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6903   -5.6503   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 27  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 34  1  0  0  0  0
-  6 60  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 17  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 50  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 34  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  2  0  0  0  0
- 33 36  2  0  0  0  0
- 34 53  1  0  0  0  0
- 34 54  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 58  1  0  0  0  0
- 38 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46837054
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-104
-52
-60
-93
-67
-113
-26
-36
-42
-80
-23
-77
-11
-58
-75
-96
-14
-30
-49
-17
-10
-81
-19
-57
-8
-56
-99
-50
-43
-21
-13
-47
-72
-55
-59
-92
-46
-61
-68
-74
-84
-20
-27
-88
-44
-110
-64
-71
-108
-70
-28
-87
-32
-48
-62
-65
-69
-18
-39
-54
-89
-78
-12
-109
-82
-53
-15
-29
-34
-63
-85
-103
-90
-6
-105
-106
-7
-100
-2
-40
-22
-31
-114
-83
-102
-76
-4
-35
-37
-38
-116
-25
-97
-41
-5
-115
-91
-98
-94
-24
-101
-16
-66
-51
-73
-86
-111
-33
-79
-9
-95
-3
-112
-107
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.08
-10 -0.57
-11 0.37
-12 0.14
-13 0.51
-14 -0.14
-15 -0.14
-16 0.09
-17 0.46
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.15
-21 0.54
-22 -0.01
-23 0.14
-24 0.05
-25 -0.15
-26 -0.15
-27 0.81
-28 0.44
-29 -0.14
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.04
-33 0.23
-34 0.42
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.65
-45 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-55 0.15
-56 0.15
-57 0.5
-58 0.15
-59 0.15
-6 -0.68
-60 0.4
-7 -0.82
-8 -0.57
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 9 donor
-3 4 5 27 anion
-3 7 8 17 cation
-5 1 8 17 22 23 rings
-5 2 10 28 32 33 rings
-6 14 15 16 18 19 20 rings
-6 24 25 26 29 30 31 rings
-6 32 33 35 36 37 38 rings
-6 7 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02CAAD3E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.2922
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.2
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18411138082710849833
-10100884 174 17899980431322371170
-10254770 206 18120930612236468307
-10622 236 18270950354221544119
-10838868 229 18337121159110396779
-11093857 51 17536052282837440172
-11136131 41 18264761229297117936
-11331860 1 18410856525402838615
-117089 54 18410295830232927098
-11963148 33 18409445904261084860
-12107183 9 18270409274189580569
-12202916 173 17479998814554568220
-12608794 3 17983034262297235249
-131258 38 18333447630352970974
-13553639 21 18189902087478766890
-15160629 178 18056200413765750087
-15320291 9 18262799708342136586
-15320294 125 17322965438989033516
-15320467 1 18122627412049853694
-15399243 27 18336837475529491882
-15538507 19 18193269699117544906
-17492 89 18410855490214051363
-19301676 85 18265889169228978215
-19301679 30 18051983812336205475
-19303781 99 17822577097337552058
-19311894 1 18193555571259090635
-19315092 285 18058735839384298992
-20609170 109 17103629521257792504
-23569914 152 18051096304536601775
-25222932 49 18268435822478731988
-3044373 233 18044116741297594435
-32027 91 18338509747079392933
-3383291 50 17834109745335363025
-4017518 198 17038943941698298364
-437795 96 17910391680432986174
-463206 1 18263369092203039872
-4756088 132 18337660936787646306
-49967989 163 17836096572454619318
-50009960 94 18115565146112475178
-56633871 153 18340489946024796169
-6441014 3 18266455408790510858
-7970288 3 18193274096867584786
-9831232 110 17901102242435411887
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-746.32
-18.25
-10.88
-1.11
-10.82
-1.81
-0.01
-27.96
-2.29
--8.76
-0.32
--0.58
-0.83
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1636.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-404.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984038.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984038.sdf
deleted file mode 100644
index 2156fc37df88d8812b105fcb217f279cf8223ed2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984038.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-49830576
-  -OEChem-10062121533D
-
- 66 70  0     0  0  0  0  0  0999 V2000
-   -5.4454   -1.5627    2.3454 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9699    3.9156   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1925    1.6067    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3962   -2.3049   -1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6820   -0.3509    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2455   -1.8885    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0874   -2.5894    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1078   -0.4088   -0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4282    2.1783   -0.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1596   -0.2081    1.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1702    0.4988   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2773   -0.2928   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9803    0.8937   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0815    1.8847   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6261    0.6834   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4603   -0.0766   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0985   -0.3433   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3898    0.8541   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9143    0.0462   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8452    2.6888   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0180   -1.5000   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2801    2.6438   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5344    2.0540   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5406   -0.3456   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4076   -1.5298   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6496   -0.3826    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4188   -0.1376   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2874   -1.3330   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1848    0.6401    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8894   -0.9951    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5756    0.6384    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6784   -1.3348   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3225   -0.3490    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6587   -0.7502   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3941   -1.1789   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9410   -0.8242    2.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3556    2.5783    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8169   -2.0329   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2472   -1.0849    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4119   -1.3731   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5423   -1.1596   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9163    1.8038   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1227    2.9132   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4961   -2.4490   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2657    3.7276   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4201    2.6840   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8942   -2.5003   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8599    0.1898   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8241   -2.1010   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5797    1.3685    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7978    0.3418    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4725   -1.3331    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0515   -0.8934   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3594   -1.6558   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1927    0.0229    3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3295   -0.5081    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4045   -1.5784    3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7991    3.1682    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7043    2.1253    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0139    3.2754    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9504   -1.8825   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4658   -1.1519   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3824   -2.8953   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9068   -0.6806    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9852   -2.1451    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3352   -0.9897    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1 10  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 31  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 39  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 51  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 27  2  0  0  0  0
- 21 25  2  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 30  2  0  0  0  0
- 27 34  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 33  2  0  0  0  0
- 34 35  2  0  0  0  0
- 34 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 36 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 37 60  1  0  0  0  0
- 38 61  1  0  0  0  0
- 38 62  1  0  0  0  0
- 38 63  1  0  0  0  0
- 39 64  1  0  0  0  0
- 39 65  1  0  0  0  0
- 39 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830576
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-16
-10
-14
-1
-8
-13
-6
-2
-17
-7
-12
-15
-18
-3
-11
-4
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 1.33
-10 -0.76
-11 0.1
-12 0.1
-13 0.12
-14 0.09
-16 -0.15
-18 -0.15
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 -0.15
-25 -0.15
-26 0.2
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.08
-32 0.08
-33 0.08
-34 -0.15
-35 -0.15
-36 0.11
-37 0.28
-38 0.28
-39 0.28
-4 -0.36
-40 0.4
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-50 0.15
-51 0.42
-52 0.15
-53 0.15
-54 0.15
-6 -0.65
-7 -0.65
-8 -0.6
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-6 11 14 15 16 22 23 rings
-6 12 13 17 18 21 25 rings
-6 19 26 27 30 34 35 rings
-6 24 28 29 31 32 33 rings
-7 8 9 11 12 13 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-38
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB000000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-190.2137
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.164
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18336822078698612648
-10076449 9 18060699490005456268
-10299344 5 16989122062944557055
-10369192 42 9511466619996213577
-10391435 84 18041275564754470363
-11135926 11 17894632522664726755
-12082328 90 12973607742462608329
-12104220 1 16702582727756167387
-12373685 5 15213012743781348832
-12643181 29 17821447976558392235
-13782708 43 18198911318885092542
-13811026 1 18408601457086022100
-14040221 8 16660355953658419149
-14040222 275 18272105902282603316
-14118638 360 18114455652489767454
-14849402 71 17203039815466607985
-15145343 55 17967524697009069283
-15183329 4 15574715789683475504
-15461852 350 15574717988912641431
-15510800 12 18261114101750932137
-17686467 74 18186519917525010044
-19611394 137 18261117416843192776
-20105231 36 17989210309868619246
-20721686 56 18410288155627100233
-21267235 1 18413389821930561917
-21781051 124 18188223069378033886
-22149856 69 17989210313224667056
-23522609 53 16486703579265769864
-23559900 14 17677333956893281253
-23576562 1 15719973422075852207
-249057 3 16515402985077483935
-25019877 29 17632856421376976540
-25269216 80 14418423243605053377
-2747138 104 18408890633298121944
-335507 130 17988914579626213148
-3383291 50 18333450967347491619
-3552219 110 17275107254080923761
-4461854 278 17989208178911141663
-4625314 4 18060412508790910973
-5109719 28 18271801363695432024
-57527295 17 18043226009300934591
-6009941 240 17312820481407161459
-9962374 69 18271795878188459364
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-756.29
-29.73
-2.78
-2.24
-24.39
-1.98
-1.59
--14.22
-0.5
-0.92
-0.07
--3.4
--1.32
-4.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1655.114
-
-> <PUBCHEM_SHAPE_VOLUME>
-413.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984039.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984039.sdf
deleted file mode 100644
index 76ffa95f578f3b4ca381a4cf4511ca7aa7632d47..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984039.sdf
+++ /dev/null
@@ -1,452 +0,0 @@
-49830849
-  -OEChem-10062121533D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -3.8962    1.1224    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0891   -2.6665   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7979   -1.4197   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4610   -0.6029   -0.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1318   -1.1178    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4557   -1.9926    0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7742    0.8369   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8879    1.4948   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9326    0.5694   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5802    1.4454   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1916    0.8785    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1576   -0.4510   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2295   -0.1075    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6102    0.9901    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1080    2.7928    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3864    2.1718    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4416    0.0275   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2944   -1.3698    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3622    3.1160    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9875    1.5703   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3912   -1.4961   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0046    1.1169   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2632   -2.0306    1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4642   -1.4540   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1995    0.9621    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8393   -0.2846    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1916   -0.4003    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8832    2.0788   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1668   -1.4190    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8642    0.7342   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2129    1.9650   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8314   -1.6470    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8181   -2.6498    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1478   -2.7636    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9113    1.1827   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5046    2.5394   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9999   -1.4510   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2943    1.2925    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6827   -0.1033    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3213    3.5415    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3451    2.4612    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5370    4.1151    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9486    2.6653   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3163    1.2510   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2212    1.7627   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5673    0.7264   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6774    1.7388   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6494   -2.6947    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7175   -2.6331    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6034   -1.3030    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4216   -1.6747   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8213   -2.3298    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1264   -0.6072   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5394   -3.3644   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3953    3.0476   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1274   -1.3647    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9040    0.6687   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7453    2.8351   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8704   -1.7592   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2865   -3.5196    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6542   -3.7222    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 40  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830849
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-39
-95
-33
-55
-148
-84
-50
-145
-6
-126
-21
-120
-140
-121
-64
-69
-132
-23
-90
-14
-27
-66
-36
-107
-25
-106
-87
-103
-93
-30
-113
-82
-32
-45
-19
-56
-1
-130
-102
-54
-97
-76
-115
-26
-40
-81
-88
-152
-127
-144
-28
-117
-49
-48
-114
-24
-68
-72
-53
-92
-100
-47
-22
-134
-83
-11
-142
-63
-5
-46
-65
-38
-73
-12
-42
-139
-91
-37
-41
-17
-60
-59
-89
-104
-143
-78
-80
-94
-138
-4
-52
-99
-71
-13
-118
-58
-110
-79
-77
-105
-43
-122
-57
-61
-98
-62
-35
-86
-15
-129
-9
-109
-135
-51
-74
-124
-3
-133
-29
-10
-34
-119
-96
-150
-125
-147
-44
-146
-8
-20
-151
-136
-141
-75
-149
-16
-70
-153
-67
-85
-123
-111
-131
-112
-101
-116
-18
-31
-7
-137
-108
-128
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 0.18
-11 0.05
-12 -0.24
-13 -0.05
-15 -0.15
-16 -0.15
-17 -0.33
-18 0.11
-19 -0.15
-2 -0.65
-20 0.28
-21 0.81
-22 0.18
-23 0.18
-24 0.26
-25 0.08
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-37 0.27
-4 0.03
-40 0.15
-41 0.15
-42 0.15
-5 0.31
-54 0.5
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-7 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 6 acceptor
-3 2 3 21 anion
-5 4 7 8 9 12 rings
-5 5 6 13 17 18 rings
-6 25 26 27 28 30 31 rings
-6 26 27 29 32 33 34 rings
-6 8 9 11 15 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.4135
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.073
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18201438103610359589
-10675989 125 9942991956227557724
-10835480 77 18272089341469198485
-11135609 99 18410576214403281175
-11646440 116 16702303451133020720
-11719270 70 18202282485364140815
-11963148 33 18334571313640509410
-12013929 94 18335989760959599514
-12422481 6 18343577469133009103
-12522641 126 17895205462585900788
-13560911 23 18201157655358407825
-13782708 43 18333447633983163217
-13811026 1 18341615901628966103
-14675019 173 18186240636675103964
-15183329 4 18113617880795981723
-15198563 99 15430312469479405726
-15352257 5 18113334202327091275
-19841028 212 18116428143035167594
-20105231 36 18342179909442457590
-21033648 29 16128070331806715214
-21424621 283 12535632673867920165
-21623969 137 18059580217575958437
-21781051 124 18272099288227951486
-21987483 16 17911515712735553251
-22223350 30 17201338905179342586
-23522609 53 18044688362927857052
-23559900 14 18338791351939142977
-23572383 38 18410581699999469735
-3178227 256 18202566185281674980
-4073 2 17968662734519383121
-4093350 32 15195294079777344926
-4173938 188 16629949032976229311
-563151 248 16558744616041105084
-6691757 9 16128647565876761021
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-667.15
-26.37
-3.21
-1.31
-15.57
-0.16
--0.23
-9
-3.65
-0.94
-0.62
--0.84
-0.63
-0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1481.169
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984044.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984044.sdf
deleted file mode 100644
index 475d34c9e625ee2a68782962dac24e524c50250d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984044.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-9798600
-  -OEChem-10052120433D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-    3.4325   -1.1717    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0856   -1.8093    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6931    0.3148   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3448    1.5199   -0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9801   -0.5811    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8996   -2.4564    0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6861   -0.7207   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9748    0.9865    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9249   -0.2499   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3938   -0.1267    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9541    0.2346    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7141    1.5345   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0866    0.2114   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5645   -0.1282    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9576    2.0979    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6665   -0.9422   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1218   -0.8295    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4504   -0.1267   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1390   -1.4068   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3523    0.8000    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2043   -1.7576   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6957    0.4494    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6307    2.5600   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3886    0.8867   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9839    2.2056   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8814   -1.4943    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0318   -1.5221    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4217   -1.2032   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0803    1.4755    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3306    0.2837    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6438    0.5456   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4076   -0.9420   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5133    0.2977    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0500    0.6480   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9828    1.7399    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6965    2.7489   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9743    2.7277    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6172   -1.1407   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0623   -0.3326   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1824   -1.9159   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7430    2.3229   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8369   -2.1444   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0497    1.7982    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5309   -2.7549   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3702    1.1917    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3141    3.5828   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4535    0.6659   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7340    2.9722   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1612   -3.4245    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9059   -2.2573    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 49  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  2  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9798600
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-67
-149
-136
-70
-95
-154
-171
-104
-79
-32
-86
-93
-132
-138
-61
-35
-179
-109
-177
-85
-125
-17
-31
-37
-56
-114
-90
-135
-80
-175
-78
-111
-11
-54
-131
-76
-47
-52
-112
-21
-74
-182
-156
-71
-174
-96
-145
-144
-53
-29
-153
-43
-146
-18
-157
-134
-107
-130
-36
-137
-99
-94
-40
-5
-160
-159
-81
-64
-155
-28
-87
-113
-46
-58
-169
-30
-60
-102
-91
-129
-14
-89
-23
-69
-100
-127
-34
-126
-51
-115
-123
-116
-122
-121
-38
-83
-117
-120
-12
-41
-33
-50
-139
-142
-108
-45
-19
-118
-103
-147
-119
-186
-140
-148
-7
-128
-162
-88
-25
-55
-66
-173
-106
-97
-152
-44
-77
-39
-68
-124
-24
-84
-82
-185
-75
-62
-59
-133
-63
-22
-20
-73
-42
-180
-141
-150
-72
-49
-1
-16
-65
-92
-9
-143
-13
-151
-110
-27
-10
-15
-176
-98
-184
-48
-3
-57
-4
-26
-8
-167
-170
-161
-105
-158
-165
-164
-163
-101
-178
-166
-6
-172
-183
-168
-181
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 0.28
-11 0.13
-12 -0.15
-13 0.23
-14 0.05
-17 0.08
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.54
-3 -0.81
-4 0.03
-41 0.27
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.57
-50 0.37
-6 -0.8
-7 0.27
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 6 donor
-3 4 5 11 cation
-5 4 5 11 12 13 rings
-6 12 13 18 23 24 25 rings
-6 14 17 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-009583C800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.9858
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17974854175634695315
-10591671 39 18410298008218247646
-10595046 47 18114740438875655571
-10669705 176 18409450250457012110
-11007060 377 18334018310551030787
-11315181 36 18202281408218821585
-11524674 6 16773794818701118047
-11973863 73 13829862253557245886
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-14856354 85 18260835934031362927
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-150020 25 18343866598115955020
-15183329 4 17748832912681711532
-15510794 2 18272651243276019438
-1577012 14 18114177497633293114
-15849732 13 18341894104299351652
-18335252 98 18341897398223230266
-18608769 82 18341328989176238019
-18681886 176 18409162238028425904
-20281389 69 18187078426281247800
-21150785 3 17967254208647838998
-21267235 1 18336830879440120875
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-22224240 67 13984669152809992952
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-23081809 10 17676482822569734946
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-23559900 14 18411127044618597097
-23576562 1 18200581622533604565
-24771750 20 17911517916038452072
-335352 9 18335976503440061957
-34797466 226 17989210369871228588
-4073 2 18113903728034244419
-4325135 7 18259704506189951679
-44317340 157 17489299846060498800
-445580 37 18339084795802504764
-5104073 3 18340759331106204907
-5265222 85 18271803566243605518
-5758199 1 17676207957415772098
-59682541 52 17489592230596733900
-67856867 119 18041284352379364709
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-25.06
-2.24
-0.99
-30.75
-0.35
--0.34
-3.81
--4.47
--2.74
--0.02
-2.02
--0.02
-2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1082.296
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984162.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984162.sdf
deleted file mode 100644
index b2640a065b8a42380620f6fb30d9b0e3a7af2bcb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984162.sdf
+++ /dev/null
@@ -1,435 +0,0 @@
-49830620
-  -OEChem-10062121533D
-
- 72 77  0     0  0  0  0  0  0999 V2000
-    7.5055   -2.4009    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1225   -2.8659   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4500   -0.7541   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1048    1.2345    0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0112    0.5308   -0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
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-    1.8617    5.0407    0.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3396    4.3237    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
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-   -5.4003   -0.6287    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
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-    7.7912   -3.4023   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0178    4.0389    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    9.1922   -3.9325   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1591    4.7176    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7018    1.0836   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1954    0.6908    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -2.9005    0.3301   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    4.9859    0.6631   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4978   -2.6502    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
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-    7.0335   -0.0813   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0703   -4.2228   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7418   -2.9836   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4201   -4.7245   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2683   -4.3352    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8070    5.5429    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0142    1.3793   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8957    0.6777    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6595    5.2782    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9920    3.5984   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3036    0.7253   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1554    0.0310    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5614   -3.6796    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7365   -4.0765   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1238   -2.4471   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3847    0.0035   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9217   -1.3466    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3879   -2.1887    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -8.6507   -1.3058   -2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -9.1174   -1.6777    3.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4810   -3.2537    3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5625   -1.8611    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
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-  8 21  1  0  0  0  0
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-  8 58  1  0  0  0  0
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- 39 70  1  0  0  0  0
- 39 71  1  0  0  0  0
- 39 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830620
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-51
-16
-77
-64
-43
-62
-58
-38
-81
-32
-84
-60
-95
-22
-92
-27
-85
-54
-44
-65
-26
-80
-70
-90
-89
-97
-94
-79
-19
-66
-75
-9
-87
-41
-21
-93
-7
-33
-72
-50
-34
-13
-10
-29
-3
-71
-61
-78
-15
-86
-36
-68
-83
-48
-8
-74
-11
-52
-20
-4
-18
-35
-31
-69
-6
-53
-73
-47
-56
-42
-23
-37
-45
-91
-39
-40
-12
-28
-59
-24
-25
-63
-55
-88
-96
-82
-49
-76
-14
-5
-17
-57
-67
-30
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 -0.57
-11 0.26
-14 0.28
-17 0.11
-19 0.23
-2 -0.56
-20 0.28
-21 0.41
-22 0.05
-23 0.28
-24 0.47
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.1
-3 -0.28
-30 0.28
-31 0.56
-32 0.14
-33 0.23
-34 -0.14
-35 -0.15
-36 -0.14
-37 -0.15
-38 0.14
-39 0.14
-4 0.31
-5 -0.71
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.4
-59 0.15
-6 -0.57
-60 0.15
-64 0.4
-65 0.15
-66 0.15
-7 -0.62
-8 -0.9
-9 -0.58
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 5 acceptor
-1 8 cation
-1 8 donor
-1 9 donor
-3 4 6 17 cation
-3 6 7 24 cation
-3 9 10 31 cation
-5 3 10 31 32 33 rings
-5 4 5 17 18 19 rings
-6 11 12 13 14 15 16 rings
-6 22 25 26 27 28 29 rings
-6 32 33 34 35 36 37 rings
-6 6 7 17 18 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.0566
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.526
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18041006184828802475
-10411042 1 18340765958394248628
-10533779 47 18335148643982324907
-11411753 29 18334287665283616989
-11607047 191 10952043452036883236
-11672396 167 18271516581583685359
-117089 54 18337673018914615490
-11761917 87 18335427880970097483
-12013929 2 18188201028191057021
-12133447 93 16660629771067058407
-12342043 65 18186791491900373317
-13673619 4 18186514410754074301
-13692115 27 18340765953956960500
-13782708 43 18113888386616342717
-14359421 15 17895189949000848170
-14400156 188 18408323293877912602
-14965480 1 17531541966056429515
-1577012 14 17416699132212872561
-19246450 95 17845376549060557241
-19301679 30 18272370824465774284
-19315958 150 18117560841268330857
-20505436 4 17484804067126242452
-20771845 65 18131347519138499952
-20982279 24 18114475513262816939
-21130935 74 18195809798710408179
-21781055 127 16271388394504019645
-21927370 108 18342456989891858912
-22033318 11 18058753376358670361
-23523787 8 15574720179820652264
-23569943 247 18412541007866236431
-23729398 52 18338801225969060620
-25242607 90 18201427070203983434
-255183 451 18409726262383346468
-4330586 98 17458921383462100646
-4403749 210 9511160976474274133
-4461854 278 17774997978299090086
-54039377 194 18410011001688072718
-57527295 17 17605548843579741736
-58083652 198 18271240638814832865
-58260988 647 18408042922433100849
-6058803 2 17126750304579516125
-636775 8 17748830696035831951
-6691757 9 15697702741003706613
-9831232 110 17241036695818505107
-9962374 69 18270951466095730431
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.13
-36.08
-5.48
-1.81
-7.01
-5.86
--0.2
--60.33
--5.09
--14.16
--1.45
-4.72
--0.75
-3.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1640.742
-
-> <PUBCHEM_SHAPE_VOLUME>
-406.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984191.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984191.sdf
deleted file mode 100644
index f590bf63d9cfa31cad03057d9c54db89c87a507f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984191.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-49830951
-  -OEChem-10062121533D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -2.9671    1.8277    1.9608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9521    0.9927   -0.4553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5617   -2.8880    0.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8413   -3.2893    0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1419    1.0932   -0.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5412    3.0173   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4165   -1.5412    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6896   -1.0258    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8793   -0.9180   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0130    0.3613   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5256   -2.1474    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2774    0.0426    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7349   -1.2774   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5311    0.6441    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9886   -0.6762   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1542    0.8789    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3867    0.2846   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3695    2.2264    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4628    2.3947   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1637   -3.5922    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6052   -2.1897    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6147    0.3196    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4410   -2.0218   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6424   -0.9678   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8488    0.2901    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2395    2.7226    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7798    3.0059   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830951
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-16
-13
-10
-15
-8
-2
-14
-9
-17
-18
-5
-6
-3
-4
-12
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-10 0.36
-11 0.14
-12 -0.15
-13 -0.15
-14 0.18
-15 -0.15
-16 -0.15
-17 0.18
-18 0.16
-19 0.47
-2 -0.18
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 0.3
-4 -0.71
-5 -0.62
-6 -0.62
-7 -0.2
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-3 5 6 19 cation
-5 3 4 7 8 11 rings
-6 5 6 10 16 18 19 rings
-6 9 12 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.3282
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 18334017155742696568
-11244481 83 15214169498617539093
-11370993 70 18194672885616037408
-11640471 11 18202007633322030321
-11725454 13 16518736720985535295
-12173636 292 17905040705036927877
-12403259 327 16009020730966616353
-12553582 1 17976826384949157442
-12788726 201 17275109401780972977
-13009979 54 17844528799377456051
-13134695 92 18117557314693875510
-13140716 1 18262513809933200226
-13583140 156 17828787044864666505
-14787075 74 17981891049455777763
-15342168 16 18188493596150707085
-15490181 8 18266745868890948042
-16945 1 18335988579563966202
-17357990 137 17843704174304099961
-17980427 23 17486757602544633545
-1813 80 17911246009647262966
-19765921 60 18199464540188825475
-20157964 124 18335974299736717349
-20510252 161 17618226547386064866
-20671657 1 18411708655497745286
-20715895 44 17766837231177827697
-21524375 3 18270965772774120372
-21639500 275 18335412457135713399
-2255824 54 18339361868443089678
-22854114 111 18410857646593595563
-23419403 2 17244106403434574694
-23559900 14 18336823087968824731
-23598291 2 18057050103285367259
-2748010 2 18118418451674104406
-305870 269 18337109063733092558
-3091708 16 9402671013294684954
-350125 39 18118701043368809202
-352729 6 17905046211633679678
-4175511 71 17979931409832667495
-4340502 62 18114186363311137515
-474 4 18409164428519509201
-49207404 50 18043554861112295755
-6992083 37 17767688256807282515
-7364860 26 18412260601850527158
-7615 1 18059573521479266553
-7832392 63 18198066871736059057
-81228 2 17039250164128823186
-84936 182 18272644688280434240
-9981440 41 18123457539191561498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.83
-6.86
-3.35
-1.18
-5.22
-0.52
-0.23
--3.44
--0.09
--3.48
-0.1
-0.95
--0.46
--1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-814.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-204.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984206.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984206.sdf
deleted file mode 100644
index 8312c0904e4ccf3de519c3b22aac909adc0f86bc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984206.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-49830857
-  -OEChem-10052115193D
-
- 37 38  0     0  0  0  0  0  0999 V2000
-    2.8925    1.8672    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1373   -2.2158    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3698    0.0789    1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1754    0.3828    0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6417   -2.8665   -0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5138    0.3107   -1.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7585    0.0349   -1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7429    0.0625    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7356   -0.8953    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7109    0.1493    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6448   -1.0758    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8289   -1.7628   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5142   -1.9922    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4584    0.5666    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3178   -0.4618   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9183    1.3616   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4038   -0.9825    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9496    2.8638    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8222    1.3892   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2859   -0.8501   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6111    4.2230    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6659   -0.1875   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8815    0.9160    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9165   -0.8439    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9140    0.9825    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1213   -3.0036    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3943    2.2633    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2662   -1.9446    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0893    2.8462   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6078    2.6954    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2601   -3.8025   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6013   -2.7343   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0197    2.3100   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8505   -1.7029   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9124    5.0155    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9735    4.4172   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4821    4.2672    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 31  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 22  3  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830857
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-15
-19
-42
-3
-7
-30
-13
-21
-4
-39
-27
-5
-20
-10
-24
-43
-32
-34
-12
-14
-8
-33
-11
-45
-29
-25
-35
-2
-46
-38
-6
-16
-40
-17
-22
-26
-31
-23
-18
-36
-28
-44
-9
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 -0.14
-11 0.54
-12 0.1
-13 -0.15
-14 0.39
-15 0.07
-16 -0.15
-17 -0.15
-18 0.28
-19 0.16
-2 -0.57
-20 0.16
-22 0.48
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-3 -0.73
-31 0.4
-32 0.4
-33 0.15
-34 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.56
-8 0.44
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-6 4 9 12 13 14 15 rings
-6 6 10 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.9398
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18113616776889522981
-11796584 16 14260249544472765638
-12403259 415 18186805824511779065
-12670546 177 18341890792932508495
-12769317 202 18334295370723158560
-12892183 10 8718540653982500103
-13134695 92 18338524032261275990
-13402501 40 18186517713257065564
-13583140 156 18334305291929476763
-14252887 29 10735878382829579915
-15003188 100 18335415828806529005
-16994733 274 16082226271838354756
-17349148 13 17275393079237155239
-200 152 17989208118691304187
-21033648 144 18266466579619899073
-21033648 29 17821729472461501361
-21521721 280 8574419929952464262
-21709351 56 18413389860237016727
-221357 26 18410007698552143325
-22289505 5 18335420132532226884
-22393880 68 18260819398354103335
-23402539 116 17561092366768031931
-23402655 69 18411139087121111431
-23557571 272 17386297596596220427
-23559900 14 18341893038709612328
-26918003 58 10447929447495657819
-341906 21 16370999741750137801
-4280585 95 17121990093346634095
-465052 167 12031791340859671492
-5281201 14 18410294696798429903
-5352402 22 10952048983421802173
-5924683 9 8213558014630016633
-7471813 234 17703792504996734240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-12.23
-3.24
-1.19
-7.72
-3.04
-0.01
-0.49
-6.03
--4.12
--0.23
-1.2
--0.04
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-883.144
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984236.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984236.sdf
deleted file mode 100644
index 81ef1bda6d543a2d1206046f93493ff32ad8e380..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984236.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-49830926
-  -OEChem-10052115193D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    7.6277    1.7913    0.0058 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    6.4985   -1.1849    0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6923    0.9617   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1709   -0.2461    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8002   -1.4622   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4861   -1.1803   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0693    0.6582   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7937    0.0577    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6007   -0.3579   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4625    0.1551   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7513    0.7215   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0106    1.6877   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4905   -0.6716    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3726    1.3875    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8525   -0.9720    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0686   -0.3512   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1567    0.8164    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6186   -1.6246   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8865    0.8155   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8169   -1.5078    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2289    0.5061    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5339    1.9685   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0176    1.7694   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6967    2.7285   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8149   -1.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0649    2.2236    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1302   -2.0214    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0760   -2.4364    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0647    1.4439    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0660    1.4388   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1785    0.4207    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2725   -2.1495   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7121   -1.6952   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2733   -2.1569    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5155    1.8334   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4750   -2.5338    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830926
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-62
-16
-6
-9
-13
-23
-42
-5
-25
-27
-12
-56
-30
-53
-39
-65
-2
-29
-8
-31
-3
-7
-44
-28
-10
-18
-55
-40
-38
-19
-45
-36
-49
-15
-60
-54
-64
-17
-37
-20
-4
-58
-47
-21
-32
-34
-22
-24
-51
-66
-35
-26
-11
-33
-41
-59
-52
-63
-57
-48
-67
-14
-43
-50
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.06
-10 0.37
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-17 0.37
-18 0.37
-19 -0.15
-2 -0.08
-20 -0.11
-21 0.1
-22 0.4
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.27
-3 -0.58
-35 0.15
-36 0.15
-4 -0.84
-5 0.3
-6 -0.71
-7 0.1
-8 0.1
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 donor
-1 4 cation
-1 5 donor
-3 3 6 10 cation
-5 2 16 19 20 21 rings
-5 5 6 9 10 11 rings
-6 7 8 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.9824
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187080689897837568
-10299344 5 18343866614715471219
-10595046 47 18410575059346981944
-10968037 39 18409448094551922455
-11315181 36 18272091604652758337
-11524674 6 16272206410086457303
-11638347 137 16732695044369491728
-11719270 70 18272647909901928174
-11724838 91 18261109708220882348
-12091667 2 17530685399357945753
-12107183 9 17472696927790016832
-12166972 35 18408325496948234716
-12236239 1 18408041797008886669
-12516196 113 18343301470092050385
-13073987 5 18410573946971648728
-13288520 33 18411981356668575429
-13533116 47 16950554429706339770
-13899415 154 17346881165581646352
-14123256 10 18412545427186500316
-1420 363 18411703175008673199
-14251732 16 18410292527439044744
-14251764 18 18407758157801188480
-14251764 46 18410572881355412099
-14461889 52 18335419114947030386
-14849402 71 18272091664297783648
-14933364 13 18413389830567994704
-15716309 27 18272368663680265559
-17093844 174 18113337510359348401
-17844677 252 18340493279188501520
-18006028 8 17989203742388771721
-18335252 98 18411985788241667490
-18681886 176 18410569625802110377
-19489759 90 14634867535627791109
-200 152 18273494559555800561
-20157964 124 18409731755920220270
-20281389 69 18259702285760554724
-21049683 271 18342176721258185505
-21130935 74 18341896255609039994
-21150785 3 17775568667445071020
-21267235 1 18410017641490798803
-21315763 28 18409729539511347760
-21521721 280 18059576923056428874
-220451 1 15626221308217184804
-22224240 67 17894909650738751890
-22896161 15 18410855490235130894
-23035841 295 18410855447312098163
-23402539 116 17530683186611128981
-23522609 53 18197808602837868945
-23536379 177 18410293584322720618
-23559900 14 18339072796223042705
-335352 9 18412539913292615309
-34797466 226 17632303393436584108
-350125 39 18412543223478199121
-3545911 37 18411136918104390319
-4073 2 18114186371468795890
-4214541 1 18410856516848742437
-4325135 7 18411419527258545988
-4340502 62 16587739837773102746
-4463277 17 18411699880837309413
-5104073 3 18338517421974279386
-5486654 2 18201721769073203502
-5758199 1 18409169917703926472
-59682541 35 18338517550839102744
-59755656 520 17312819394722810059
-67856867 119 18261396718746312773
-8209 1 18410573980856496860
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-422.04
-22.07
-1.74
-0.61
-2
-0.04
-0
-2.1
-0.03
-0.67
-0
-0.1
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-882.641
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984274.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984274.sdf
deleted file mode 100644
index 1cf76695f68fbc686126d8458e052fd152496104..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984274.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-3109350
-  -OEChem-10062121533D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    1.5911    2.2505   -0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7748    0.1123    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8628    0.7121    0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1041    0.4549   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8831   -0.9012   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4431    0.1824   -0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8900    1.2618   -0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9925   -0.1675    2.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3029   -0.0187    1.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5597   -1.1657   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8705   -0.0289   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8794    1.0711   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0666   -2.5467   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3818    1.0097    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2726    0.9172    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6059    1.0709   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2500    1.3835   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0051   -2.8788   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6647   -3.5473    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5677    2.3995    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4852    0.1797    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9358    0.2650    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9201    1.6925   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5665    2.0019   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6875    0.5804    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8987    2.1565   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4715   -4.1920   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1982   -4.8604    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8300    2.9478    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7475    0.7281    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1302   -5.1829   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9201    2.1122    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5923   -1.5637   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4838   -2.1421   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4937   -3.3242    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7523    3.0902   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4005   -0.9025    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9510    1.8242   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7819    2.3695   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1425    2.6388   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2994   -4.4445   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6655   -5.6319    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8391   -0.6251    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9903   -0.3809    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9649    4.0255    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5965    0.0780    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2322   -6.2055   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9028    2.5392    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 22  2  0  0  0  0
-  3 25  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 27  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 28  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 30  2  0  0  0  0
- 21 37  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 32 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3109350
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-6
-3
-9
-8
-12
-13
-7
-4
-2
-5
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.57
-10 0.07
-11 0.19
-12 0.62
-13 0.03
-14 0.12
-15 0.09
-16 0.09
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.54
-23 -0.15
-24 -0.15
-25 0.54
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.16
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.52
-6 -0.17
-7 -0.18
-8 -0.43
-9 -0.43
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 8 donor
-1 9 donor
-5 4 5 10 11 12 rings
-6 13 18 19 27 28 31 rings
-6 14 20 21 29 30 32 rings
-6 15 16 17 23 24 26 rings
-6 8 9 15 16 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-002F71E600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.5119
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-57.398
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18041276660420277072
-10074138 170 18121204635787909586
-11007060 377 18197485423849351116
-11421498 54 17560523884849241417
-11524674 6 18411983593439175434
-11719270 70 18409163290580093896
-11991303 11 18265059196753131566
-12128747 34 16951117357942110474
-12202916 173 17894909668356471211
-12236239 1 17132116822970807965
-12440605 4 18411411852021256234
-12788726 201 17979332477271429558
-13383668 1 17676195884722159019
-13631057 29 17987223612294526183
-13911987 19 18412820296024014085
-140371 6 17969227741636292469
-14068700 686 18262233296760834060
-14790565 3 18410282623750836758
-14866123 147 18338791347164023466
-15183329 4 11959742563799453460
-15219462 58 17980232741023384473
-15775530 1 17394433712059089940
-15927050 60 18411975884828331134
-17138139 8 17485329526283010143
-17913733 40 18411138017547420554
-19315958 150 18339368462356969441
-19319366 153 18272644628113812806
-20505436 4 17632295653746975725
-21033648 29 18340751724582837008
-21781051 124 18114473280074702274
-21796203 349 17693120481765791851
-22223350 30 17982726673887560312
-22224240 67 18341895216205374425
-23559900 14 17902785263370550151
-255183 313 18335693996895460780
-3178227 256 18338798889026212714
-38695281 34 18410004429970936302
-4403749 210 18264483060680405425
-469060 322 18261666082489904735
-5104073 3 18042404634274019657
-563151 74 18198926737865268977
-59755656 520 18201439211711889518
-6669772 16 18272091570209001206
-6698420 124 18131079259691334232
-7399639 24 18334578997441730621
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.05
-14.71
-5.31
-1.54
-6.07
-10.54
--0.23
--16.1
--4.52
-3.39
-1.55
--2.75
--0.32
-1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.017
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984296.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984296.sdf
deleted file mode 100644
index 11fc8aa9a7f85dd307ae32e07109bce1770f2dde..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984296.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-868869
-  -OEChem-10052115193D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    4.8870   -1.2749    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2994    0.1164   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7175   -0.1105    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2110    0.6817    0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5108    0.3633   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0259    1.6412   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4005    1.7562    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1045   -0.4037    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3435   -0.7457   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6743   -0.5340   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8950    0.1303   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7561   -0.6139    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2091    2.7841   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7779   -0.4719   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1430   -0.7586   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9117    3.0259    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1212   -0.9008    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6109   -1.6249   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8145   -0.9731    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7468    4.0417    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0388   -0.5429    2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0998    4.1623    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8849   -0.8361   -2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5063   -2.9821   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8058   -3.5041   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6093   -2.4260    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491   -1.7376   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2619   -0.0756    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3360   -0.3185   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8524    2.7214   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9685    3.1470    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6602   -1.0704    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8781   -1.1965    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1129    4.9228   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6093    0.4532    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7124   -0.7337    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2447   -1.2956    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5278    5.1397    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9434    0.1550   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3816   -1.5222   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9070   -1.2044   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6148   -3.5411   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1177   -4.5370   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6594   -2.3158    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 16  2  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 18  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-868869
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-17
-15
-12
-5
-14
-13
-2
-16
-8
-3
-11
-9
-4
-6
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.28
-10 0.36
-11 0.54
-12 -0.14
-13 -0.15
-14 -0.15
-15 -0.14
-16 -0.15
-17 -0.15
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.14
-22 -0.15
-23 0.14
-24 -0.15
-25 -0.15
-26 -0.01
-27 0.15
-28 0.37
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-4 -0.62
-42 0.15
-43 0.15
-44 0.15
-5 0.09
-7 0.31
-8 0.12
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-5 1 18 24 25 26 rings
-6 4 5 6 7 9 10 rings
-6 6 7 13 16 20 22 rings
-6 8 12 14 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-000D420500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.2766
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.642
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18339638928688922102
-10622 236 17700949262796791095
-11370993 144 18334298704034693553
-11796584 16 17240480308100625018
-11991303 11 17467645788446946748
-12107183 9 18198915721231878473
-12166972 35 18131344220275970939
-12236239 1 17561086959578493669
-12293681 160 12324253736860953462
-12342043 65 17532679986265054259
-12422481 6 17416692328013842462
-12516196 113 18410293575601462738
-12553582 1 18341891862511279750
-12596602 18 17132106931708806362
-12616971 3 17988651813500604467
-12760667 363 18189618241837713962
-12788726 201 17685769129825956544
-13009979 54 17774735181147724536
-13134695 92 18409738377847538133
-13140716 1 17981318212588010912
-13533116 47 18337677511619309771
-13544653 18 18334864870195985222
-13583140 156 18193843875808515783
-13782708 43 17895481440247091435
-13911852 28 18339640014952092822
-13955234 65 18268709583541132960
-14739800 52 16629670902945397912
-14790565 3 17832712648983983748
-14866123 147 17832426393132750417
-14950920 106 18124628433634947739
-15042514 8 17979359655718613196
-15475509 84 17988088789673618137
-15629462 23 17909249309568786397
-15927050 60 17908989047952027846
-17349148 13 17775571961637573007
-1813 80 18201450125318857910
-18222031 100 18340761564167652338
-18681886 176 15481559782858508512
-19319366 153 17840869899394938225
-20645477 70 18334570287000030095
-20739085 24 18273503364228168948
-20832881 197 18334016056009580987
-21033648 29 17677321849142921421
-21049683 271 18261966223468427564
-21065201 7 16660641912480635691
-2132832 1 18131635565082415825
-21344244 78 18131062749161770016
-23559900 14 18335134332512899539
-23845131 108 17762332926415496552
-314194 84 18410015424976937982
-3421961 26 18411138052207962632
-345986 75 17989213628891908168
-4015057 19 18337388340140365043
-437815 12 18335417920281314455
-474 4 18054227914709270313
-513202 73 17910962340195549590
-5309563 4 18339358540086210398
-6004065 56 18410845590462737930
-621550 5 17967817115377352932
-6823239 73 16588030151117118919
-77188 2 18410855422122952372
-7970288 3 18339077065109967406
-8863177 126 18042136495334371419
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-12.9
-4.32
-1.55
-9.63
-3.95
--0.49
--12.29
-0.03
--8.68
--0.23
-3.32
--0.47
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1148.087
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984363.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984363.sdf
deleted file mode 100644
index 349c3c7ec11de70b43bfd5191fe6eab253912f29..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984363.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-11268820
-  -OEChem-10052120433D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -7.5977    2.2155    0.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1414   -0.7572    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6531    2.5880    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4414    3.0540    0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3024   -1.2550   -0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3325    1.9588    0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0634   -0.5418   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3718    0.8114   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7156   -1.0261   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6794    1.2491   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1067   -1.9647    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0921   -1.4079   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2993   -1.5012    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8222   -1.0222   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6645    1.9704    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2861   -2.4652    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9968   -1.9699    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5196   -1.4907   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7197    0.4024   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3969   -0.9418   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2806   -1.3886    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4029   -0.3662   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3264   -0.3789   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4120    0.4960   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5335    0.4962    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5581    1.3712    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6190    1.3711    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4149    0.4935   -2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8863   -2.4620   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9797   -1.5115    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1269   -0.6552   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6139   -2.9729   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3089   -3.2436    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6871   -2.3345    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1654   -1.4794   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7324    0.7662   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1770   -1.6352   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4271    3.2403    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2750   -1.8542   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8484    2.8079    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7384    1.1407    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2097   -1.0636   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8516    0.5572    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7343    2.0531    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0692   -0.0861   -2.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3564    0.0564   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6032    1.5142   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 31  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11268820
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-27
-34
-14
-41
-22
-31
-21
-35
-3
-24
-25
-32
-33
-15
-42
-16
-8
-13
-23
-7
-30
-17
-26
-39
-37
-12
-18
-11
-1
-4
-29
-36
-28
-38
-10
-40
-19
-9
-20
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.37
-16 0.2
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.57
-22 0.12
-23 -0.15
-24 -0.14
-25 -0.15
-26 0.19
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-39 0.37
-4 -0.71
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-5 -0.55
-6 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-3 4 6 15 cation
-5 3 4 8 10 15 rings
-6 22 23 24 25 26 27 rings
-6 7 8 10 12 19 20 rings
-6 9 11 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-00ABF2D400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.022
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.763
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15357705188304925895
-10006869 2 17968924306454041910
-10209105 3 18194404382812860430
-10763959 59 18335987549257261428
-11089746 13 18410293614308896446
-11386260 185 18202289100442192324
-12633257 1 15140965105462275467
-12778500 126 17385710401805549608
-13402501 40 18408323289260944837
-13560911 23 15140971651894183629
-13668630 136 12679169510870367581
-13690498 29 17630877412945096455
-13878862 14 18188192239633207102
-14251764 18 12324249364636667939
-14394314 77 18337113350992532933
-14556957 393 16988574493596311193
-14681490 219 18343863290933783961
-14950920 106 13695879155436305023
-15142383 8 18260266365907267500
-15183329 4 18272653432717446809
-15238133 3 16950291719004154814
-15510800 12 12175615222504759629
-15537594 2 12035729859781670026
-16110190 28 11458424643856628385
-18335252 114 18412823560752559982
-190975 80 8502368923460360252
-20105231 36 12396293743703928552
-20715895 44 18342741832159593106
-20721686 124 18201158737178957335
-21033648 144 18186795869157590039
-21033648 29 17822575014140918818
-21279426 13 18411427241067230170
-21298829 104 18409169883740560877
-21774942 28 18131072576400487600
-2748736 6 18408879659551172561
-2838139 119 18413392020927261249
-3388396 114 16127254596577659816
-3472631 163 18412826880672784231
-4066623 53 16558745715784777000
-4144715 1 18191036788094929482
-50009960 94 11886301698757197268
-5104073 3 17676485068437289403
-5385378 56 17530963536433574194
-5718773 13 11527409064783782756
-58902169 19 17917424315548304199
-7970288 3 9727631696400799353
-999808 66 9943807794318947981
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.16
-21.38
-2.73
-1.36
-20.25
-1.05
-0.12
-13.37
-6.79
--2.2
--0.63
-1.74
--0.24
-0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1208.467
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984367.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984367.sdf
deleted file mode 100644
index c7811cd48374c5703706ad192eb33ffb5177023e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984367.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-49830762
-  -OEChem-10052120433D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -1.2482    3.0959   -0.7313 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3574    2.9023    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5564    1.3807   -1.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1687    0.8189    1.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7403    2.4662   -1.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4539   -1.4527   -1.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7585    0.8827   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9828    0.3859   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6814    2.1146   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5384    0.6593    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6544    1.7413    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6574   -0.8413   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4724    0.8136    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5206    0.2168    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6682    1.8740    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4694   -0.8921   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5789   -1.1652    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4369    1.0442    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5532   -1.7197    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4111    0.4898   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9200   -2.0053    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0469   -0.8640   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5723   -3.1921    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6993   -2.0507    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4057   -0.6010   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5218   -2.8873   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9620   -3.2148    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3152   -0.2277    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3958    0.2339    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7374    1.8385    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4732    1.3854   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6000   -0.0074    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8699   -1.8191    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4017    2.1225    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5565   -2.7998    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1002    1.1756   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8376   -2.0203   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6481    0.0288   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9986   -4.0992    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7812   -2.0683    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8984    0.0931   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0169   -0.0366   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1021   -1.1837   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7101   -3.4072   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5999   -3.2693   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3385   -3.1657   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4699   -4.1388    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 21  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830762
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-20
-26
-37
-5
-18
-7
-10
-34
-30
-24
-11
-28
-17
-31
-3
-21
-4
-23
-12
-35
-22
-9
-32
-6
-8
-16
-25
-29
-2
-14
-19
-36
-33
-13
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.11
-10 -0.15
-11 -0.05
-12 0.05
-13 0.44
-14 -0.14
-15 0.71
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.37
-26 0.37
-27 -0.15
-28 0.15
-3 0.3
-31 0.27
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.15
-47 0.15
-5 -0.73
-6 -0.84
-7 -0.01
-8 -0.2
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 cation
-5 1 7 9 10 11 rings
-5 3 5 7 8 9 rings
-6 12 21 22 23 24 27 rings
-6 14 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.6118
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.938
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10883706 17 18339084771072528774
-10928967 22 17987782060673964510
-11056379 131 18261949661842554973
-11315621 246 18261109617314744284
-117089 54 18341058479182735135
-11828042 163 18336533973437571191
-12107183 9 11671793654340128580
-12342043 65 18272646874350190193
-12422481 6 13470420975644675665
-12633257 1 15410887496404292204
-13103583 49 13901896805116683568
-13383661 66 18272100412987851442
-13402501 40 18342175591771190739
-13673619 4 18202284710320782480
-13690498 29 18187363229604269053
-13757389 114 17970061150576625541
-13782708 43 18202558484247174750
-13911987 19 13984660352353444273
-14117953 113 18335972165375718255
-14251732 14 18259985976597232474
-14251764 30 18343304764537376266
-14420673 8 18412829092950096331
-14556957 393 15141227815911188151
-14767858 380 17022618697559020672
-14950920 106 15984256473808577779
-15230672 131 18118961391227395563
-15352257 5 18272092698983435550
-15461852 350 18260264132624422768
-15510800 12 17702956821100594358
-16120349 21 18410299121358556625
-195137 95 8430321199669131686
-20621476 21 18341613741371146947
-21095086 4 18342747329095954374
-21196832 93 18410580604482642102
-21307412 95 18340477868893011581
-21344244 246 18263652917498266996
-21585481 104 16009295501763057455
-21682296 61 18202563999454596815
-21968339 14 13695853845041055272
-22765269 38 11818992989363404280
-2303208 19 18272646861496657216
-23379529 103 18265331888247337107
-23559900 14 18410844456570428576
-25019877 29 17325761977478887212
-255183 451 18263645224773535253
-2838139 119 15791735162113679836
-3089732 80 18341611533610510571
-3862424 121 18265351644886324494
-393628 179 13984670304209694078
-4107672 100 18114463349693816877
-437795 70 18189054351339449891
-437815 12 18271805761425029057
-439807 62 18410295783251582614
-4435113 14 18271255974935271550
-44880168 125 17988917903419781751
-46194498 28 18263075664723240992
-465052 167 17917994979896147012
-484989 97 18342182150908918782
-57816373 69 18129093614827054359
-6823239 73 18339346535372530744
-6898599 12 17677882436474388781
-7237137 82 17603852400322520285
-7918774 8 18060142029004213576
-8217 86 18410857668205601704
-8863177 126 18271802470873782434
-999808 66 17847064363633035174
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.7
-19.86
-3.84
-1.5
-11.61
-0.57
--0.1
-18.72
-6.79
--3.72
-0.63
-2.1
--0.26
-3.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1158.652
-
-> <PUBCHEM_SHAPE_VOLUME>
-295
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984402.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984402.sdf
deleted file mode 100644
index b825f79665dd00a3b5d233360a117794b6f137ab..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984402.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-13811517
-  -OEChem-10052120433D
-
- 31 32  0     0  0  0  0  0  0999 V2000
-   -4.0005    0.4869    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2807   -2.6126   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0044    1.6355   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6480    1.6396   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8728   -1.9232    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7010   -0.8309   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0417    0.5002   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0441   -0.8341    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4332    0.5312   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7685    0.4823    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0291   -2.1080   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1404    0.5357   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1056    0.5555    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6121    2.9567   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4548   -2.7531    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5349    0.5647   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5000    0.5845    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2146    0.5891    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6199    0.5165   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5579    0.5516    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3028    3.4915    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7030    2.8957   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2655    3.4991   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8767   -1.7938    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4853   -2.8578   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1505   -2.1505    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5434   -2.8515    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0135   -3.7375    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0912    0.5680   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0294    0.6031    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3003    0.6115    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 11  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13811517
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.57
-10 0.62
-11 0.49
-12 -0.15
-13 -0.15
-14 0.3
-15 0.06
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.15
-2 -0.57
-20 0.15
-24 0.4
-25 0.4
-29 0.15
-3 -0.3
-30 0.15
-31 0.15
-4 -0.51
-5 -0.9
-6 0.03
-7 0.35
-8 0.11
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-6 3 4 6 7 8 10 rings
-6 9 12 13 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00D2BF3D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.6902
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11132069 177 18411983580807526521
-11578080 2 17173167214374899508
-11725454 13 16769810136779538656
-12173636 292 18409727391527124876
-12236239 1 17676486164075604180
-12592029 89 18260835851703830370
-13140716 1 18266182919153798481
-13538477 17 17823979137728895562
-13581323 91 18337385058563609626
-14181834 199 17833531419456375335
-14614273 12 18334571296581387949
-15042514 8 18265617761054664139
-15309172 13 18336273404646693105
-15669948 3 18265335204125334052
-15775835 57 18412261735674251882
-16752209 62 18335976566535041126
-16945 1 18409166649091467091
-18186145 218 17918000455662977320
-19049666 15 17988934323163448372
-19422 9 17822007644671268674
-20028762 73 17695360556836074095
-20510252 161 18342460390941487712
-20645476 183 17677339449269962870
-20691752 17 17387708097804293709
-20905425 154 18341334383671083511
-21501502 16 18194679259711072793
-21524375 3 18411419492508475626
-22344851 341 18193281797142826274
-2334 1 18194120712220721965
-23366157 5 17825675438925206795
-23402539 116 18341604979516258356
-23419403 2 16895462213769041266
-23526113 38 17631745889195329652
-23559900 14 18272094916146344548
-23598291 2 17822016445238840412
-2748010 2 18339934705410882367
-305870 269 18263922142214509296
-350125 39 17977955574943133185
-43471831 8 18334570231060447762
-465052 167 17753347644785497563
-69090 78 17774999132684306054
-7364860 26 17983293725011911694
-77492 1 17676204693314700564
-81228 2 17909539898038622819
-81539 233 18188205395128434495
-90525 40 18260267443015806436
-9709674 26 18341341093042957246
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-343.75
-6.2
-2.77
-1.09
-1.75
-0.99
--0.01
--2.79
--0.12
--2.05
--0.1
-1.01
-0.2
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.697
-
-> <PUBCHEM_SHAPE_VOLUME>
-189.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984432.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984432.sdf
deleted file mode 100644
index bb75fa219f69d99dbfb67cbe2576fa45f03f4d61..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984432.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-25166655
-  -OEChem-10052120433D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -1.1009    0.8997   -0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0739    1.7543    0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1675    1.7619    0.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2472   -0.4002    0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3289   -1.6691    0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3207    0.6692   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4574    0.1913   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5273   -1.1354   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3084    0.6306    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9107    0.8996   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4484    1.0975   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1191    0.3377   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5882   -1.5558    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5793   -0.6496    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1909   -0.8700   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8220   -0.6275   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9908    0.1380    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5095    0.6771    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1342    1.6252    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4771   -2.1229   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4989    1.3989    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7119   -1.0987    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0761   -1.9514   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1222   -0.0311   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5774    1.6214   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4074    2.1346   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3001   -0.3735   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6474   -2.5891    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1961   -1.4192   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2758    1.3927    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7327    2.6032    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3323   -2.1473   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5303   -1.9000   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7599   -3.1405   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1422    2.1703    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8582   -2.9337   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5108   -1.5178    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3840   -1.8607    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1224   -0.2676    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0919    0.0451    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  3  2  0  0  0  0
-  3 10  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 18  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25166655
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-69
-74
-30
-85
-24
-60
-79
-86
-54
-77
-80
-35
-71
-89
-75
-84
-25
-90
-45
-27
-31
-49
-81
-66
-13
-29
-52
-40
-92
-39
-57
-32
-53
-83
-59
-82
-19
-9
-88
-28
-8
-10
-61
-73
-5
-93
-41
-70
-91
-47
-51
-64
-2
-42
-67
-94
-34
-17
-37
-16
-76
-3
-43
-72
-65
-56
-87
-20
-68
-15
-26
-62
-63
-33
-38
-50
-58
-48
-12
-18
-22
-11
-23
-36
-21
-7
-44
-55
-46
-14
-4
-78
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 0.31
-10 0.17
-11 -0.15
-12 -0.3
-13 -0.15
-14 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.42
-20 0.14
-21 -0.15
-22 0.14
-23 0.14
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.23
-30 0.15
-31 0.15
-35 0.15
-36 0.15
-4 0.3
-40 0.27
-5 -0.71
-6 0.4
-7 -0.14
-8 -0.14
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 donor
-1 5 acceptor
-5 1 2 3 10 12 rings
-5 4 5 15 17 23 rings
-6 7 8 11 13 14 18 rings
-6 9 15 16 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0180033F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.0397
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.539
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10280341 67 10739301163704747334
-11089746 13 14836395934839390145
-11128504 68 15647059265466396550
-11370993 144 18342736347138118421
-11552529 35 17415268709522096055
-12236239 1 14490467561044643396
-12596602 18 17846500378613828619
-12616971 3 17703784838485216444
-12633257 1 15913323623861557417
-12670546 177 12901544645933316113
-13103583 49 17775009024410758755
-13288520 33 17530684308220020453
-13402501 40 18407761425876415506
-13551218 46 18410013247676399767
-13668630 136 15936412229978824962
-13673619 4 18040437707067022461
-13685833 64 18334861623169015483
-13941219 33 18273495663046235447
-13955234 65 18341604980350396864
-14251757 5 14201698501436545209
-14251764 18 17775283898138559285
-14251764 30 17676209095682546611
-14251764 38 10015583942976055122
-14341114 176 18343019995537248316
-14350574 20 18260829289558187060
-14420673 8 18409452466502231723
-14528608 73 8286202751343572888
-14556957 393 13479134553998598231
-14617045 38 18259705575326026722
-14739800 52 12031509830827455702
-14767858 380 13767929026479443289
-14790565 3 17476634756140807896
-15238133 3 14836122182641028962
-15348495 7 18200871884854510363
-15475509 84 17489593329259698952
-15537594 2 17458338624491737051
-16110190 28 18341332287800714175
-17349148 13 15574710270782641852
-17780758 139 18344146990776529873
-17844677 252 18408325479673394228
-1813 80 17312820498138495421
-19141452 34 18343299309881834191
-19958102 18 14056719024127354224
-20105231 36 18059866060777464126
-20157964 124 8935006966460852976
-20621476 21 18041288728718937139
-21150785 3 16153433848597582294
-21267235 1 18272934874473895446
-21304304 249 17823146773785051067
-21403212 168 18201725016770047435
-21623969 137 18342460326633081086
-22950370 63 18410012169075034684
-2303208 19 18187082840821689460
-23522609 53 17897757329794076068
-23559900 14 18411408527905543808
-239999 70 18334573547581730418
-26918003 58 18343577430367591764
-2767999 5 13039190299080570187
-2838139 119 10015589389025858067
-33382 64 18261111850892650546
-3383291 50 17894917390676716683
-351380 3 17240480316700835835
-441001 317 10735879482594376551
-465052 167 18413109433997197838
-5104073 3 17345743221890121066
-5385378 56 15123246398576709325
-5924683 9 17773307036546574735
-7226269 152 17274825723232513545
-8863177 126 18334580191073620547
-9981440 41 12751242523614405861
-999808 66 17895205411003679211
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.42
-16.99
-1.99
-1.14
-1.7
-0.37
-0.03
-6.93
--6.09
-0.62
--0.06
--1.29
--0.01
-1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-997.892
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984500.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984500.sdf
deleted file mode 100644
index 943a821df52cf61222cf63019e08c854ccec1c83..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984500.sdf
+++ /dev/null
@@ -1,163 +0,0 @@
-21907509
-  -OEChem-10052115193D
-
- 17 18  0     0  0  0  0  0  0999 V2000
-   -2.9292    1.6938   -0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0028   -0.5681   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8118    1.4614    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2925    0.5642    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4205    1.8719    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6237   -0.4887   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9741    0.0816    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6502    0.3067    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2387   -1.8149   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0680   -1.0285    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1318   -2.0795    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2307    2.4564   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2304    2.4559    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5887    2.1148    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9617   -2.6220   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1271   -1.2771    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4822   -3.1083    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21907509
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.11
-10 -0.15
-11 -0.15
-14 0.37
-15 0.15
-16 0.15
-17 0.15
-2 -0.57
-3 -0.73
-4 -0.14
-5 0.44
-6 0.09
-7 0.54
-8 0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-5 3 4 5 6 7 rings
-6 4 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-014E483500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-26.8776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11206711 2 18410011078459030607
-12423570 1 17677341480594191909
-13380535 76 18338232648858459815
-16945 1 18050567648905105056
-18185500 45 17258780845820917919
-193761 8 18194402422898368485
-19973954 147 18265897049755344797
-20645476 183 17823442455685057374
-21040471 1 18410573993810061441
-21501502 16 18338517572277197324
-23235685 24 18339355245618992689
-2334 1 18338517563655731077
-23402655 69 18052240818747789309
-23552423 10 17972879434525951838
-23559900 14 18343026546063878174
-241688 4 16321466360402911443
-2748010 2 18411138073276643173
-369184 2 15123519124351875758
-5084963 1 18130227167664115347
-528886 8 18339074874406549329
-53812653 166 18341327778047993705
-63268167 104 18125158226071532225
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-221.47
-3.65
-2.31
-0.61
-0.22
-0.41
-0
--1.22
-0
-0.58
-0
-0.08
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-470.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-128.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984548.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984548.sdf
deleted file mode 100644
index 8ed3a847166debac17387c2ed6ac2d263a8dd00f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984548.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-49830518
-  -OEChem-10052115193D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.2635   -3.8536   -0.3695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7408    0.1607    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6974   -0.8970   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9780   -1.3782    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4816    2.1315    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6463   -1.1281   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7761    1.7707    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6622   -3.3085   -0.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1387    0.9022    2.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9205    0.4342   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8654    1.2364    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4040   -0.0432    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5600   -1.7244   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1800    0.9440   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6191    1.0822    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6991   -1.9673   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0700    2.5484   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7223    0.4413    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7335   -3.0878   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3844    2.2561   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3294    3.0583   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6544    0.7339    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1245    3.5260    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4248   -3.8378   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4686   -1.3044    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7032   -2.0923    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5505    1.2401    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4472    0.3367   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8035    3.1838    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6478   -0.1169    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8097    2.6525   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4888    4.0798   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4962    3.9056    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5852    4.0623   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0375    3.6293    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4028   -4.9193   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2487    1.3611    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6424    0.5662    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 27  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830518
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-191
-194
-94
-158
-180
-220
-18
-182
-50
-144
-115
-150
-17
-210
-155
-46
-231
-167
-228
-123
-120
-177
-189
-3
-229
-74
-161
-136
-172
-206
-128
-237
-42
-6
-205
-119
-230
-124
-25
-238
-178
-126
-45
-134
-78
-20
-225
-51
-52
-154
-219
-208
-44
-15
-216
-236
-199
-170
-196
-181
-222
-227
-204
-143
-32
-7
-212
-85
-99
-31
-187
-168
-160
-10
-30
-110
-122
-162
-190
-201
-87
-146
-214
-151
-100
-14
-40
-213
-193
-38
-140
-152
-13
-188
-114
-192
-166
-117
-133
-2
-186
-121
-16
-118
-125
-66
-223
-108
-106
-148
-174
-59
-175
-90
-26
-101
-215
-21
-198
-179
-55
-88
-207
-183
-43
-139
-9
-211
-102
-93
-103
-80
-224
-169
-34
-209
-53
-113
-61
-96
-60
-70
-159
-163
-130
-35
-202
-107
-24
-23
-69
-73
-95
-173
-184
-165
-145
-157
-203
-232
-56
-92
-86
-67
-138
-62
-233
-105
-141
-111
-185
-22
-200
-149
-72
-147
-75
-49
-33
-221
-109
-137
-97
-195
-234
-68
-235
-48
-89
-131
-112
-226
-218
-116
-91
-11
-129
-217
-71
-5
-104
-79
-29
-127
-164
-54
-98
-156
-83
-153
-12
-84
-76
-47
-41
-77
-82
-27
-8
-36
-142
-135
-57
-81
-4
-39
-132
-176
-171
-37
-65
-28
-19
-58
-197
-63
-64
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.1
-11 0.09
-12 0.08
-13 0.41
-14 -0.15
-15 -0.3
-16 0.72
-17 -0.15
-18 0.14
-19 0.18
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.54
-23 0.26
-24 0.16
-25 0.4
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-36 0.15
-37 0.37
-38 0.37
-4 -0.58
-5 0.31
-6 -0.62
-7 -0.71
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 acceptor
-1 9 donor
-4 4 6 8 16 cation
-5 5 7 12 15 18 rings
-6 10 11 14 17 20 21 rings
-6 6 8 13 16 19 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-38
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.5503
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18341342144803432080
-10366900 7 17610630713255825207
-10670039 82 17901953273110024508
-10871710 139 17903645420781614398
-1100329 8 17255966100576262007
-11582403 64 16592762299081987087
-12633257 1 18411695526284011208
-12925494 130 17979354158203419841
-13004483 165 17833532871424684334
-13140716 1 18190466162591045719
-13583140 156 17241309271253927746
-1361 2 18336529544297517037
-138480 1 17474660655620553734
-14787075 74 18060418049747056811
-14955137 171 17400085664949745986
-151778 21 18410296874273489648
-17974551 9 16446151163444039754
-18219364 16 18337948974494665664
-19930381 70 18267017254789176321
-20621476 13 17832975058173053916
-20681677 76 18046624499998072167
-22182937 141 18271247234960985234
-23227448 37 18341048605057566222
-23559900 14 17688302392380049727
-238 59 17904446693980197053
-350125 39 18410854391098484714
-469060 322 17170097381903811606
-474 4 18272089348913894890
-49207404 50 18189343380904338985
-5081480 168 17343521998475910084
-5252454 2 18411703201337652776
-621550 34 18263371296006617739
-6287921 2 18264786392803415661
-7808743 9 18263929998469758364
-81228 2 17902223743657231602
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-455.04
-8.04
-5.25
-1.35
-5.35
-3.4
--0.22
--5.85
--2.92
--0.17
-1.16
--1.7
--0.99
-0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.3
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984586.sdf
deleted file mode 100644
index 83ea97859e9cdda2bb9492d5bd5886d470ea79e3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984586.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-10338500
-  -OEChem-10052115193D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    5.6185    1.3723    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7267   -0.6192    1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8613    0.7386   -0.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1377    0.3665   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0991   -0.2463    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9926   -1.8695   -1.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6462   -1.8336   -1.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6676    0.6864    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2581    0.7004    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6908   -0.1777   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8731    0.2810    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7502    1.4279   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3881   -0.0146    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4890    0.7257   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2826    1.6086    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3782    1.4407   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0161   -0.0019    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7854   -1.2942   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4169   -0.0871   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5453    0.2919   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8967    0.0860    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5090   -0.9125    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7975   -0.1659   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0595   -1.3174   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4598    1.1810   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7611   -1.3703    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9053   -0.9969    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4120    1.9899   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7663   -0.5880    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9315    2.4549    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0014    2.0118   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5878   -0.5803    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1523    1.2913   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1096    0.9691   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6805   -1.2504    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6994    0.1150   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0307    2.1515   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8506    0.7158   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4474    1.3746   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0118   -1.8024   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7552   -2.6448   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7320   -1.4267   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8469   -2.0176    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8802   -1.3533    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 41  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  2  0  0  0  0
- 12 16  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  2  0  0  0  0
- 20 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10338500
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-4
-13
-10
-7
-9
-5
-2
-8
-11
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.28
-11 0.4
-12 -0.15
-13 -0.15
-14 0.12
-15 -0.01
-16 -0.15
-17 -0.15
-18 0.41
-19 0.12
-2 -0.57
-20 -0.14
-21 0.69
-22 -0.15
-23 -0.15
-24 0.47
-25 0.14
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.37
-35 0.15
-36 0.15
-4 -0.55
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 cation
-1 7 donor
-3 5 6 24 cation
-5 1 8 10 11 15 rings
-6 19 20 22 23 26 27 rings
-6 5 6 10 11 18 24 rings
-6 9 12 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-009DC0C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.0569
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 16702302360432697567
-11181472 205 12036541231345254551
-11524674 6 18412544345229924703
-11719270 70 18040429992857567779
-11963148 33 17458337563355870995
-12236239 1 16128655254179417416
-12516196 113 18334010605554014593
-13533116 47 17561365067406391138
-13668630 136 18260551139023365635
-13685833 64 18412829079231556110
-14028597 1 16271938068946066331
-14068700 675 16732984223953276333
-14170010 4 18343020008321852024
-14251764 18 16128654158588217025
-14294032 229 16517082909326379189
-14856354 85 16008753524625351275
-15119646 104 16773801372240637655
-15183329 4 15791733001328288007
-15328684 2 15625955178964483299
-15352257 5 18412828001585746191
-15419008 47 18335412470195585053
-15419008 91 18115006594084602869
-15510794 2 18410009949352266131
-15716309 27 17418375796802096113
-1577012 14 15068337891555059405
-15840311 113 15339112477956880104
-15849732 13 18334856134380081543
-18681886 176 17749104534866366337
-19377110 9 15841278077649863343
-20554085 129 12319738046689427132
-21150785 3 15357698599782473254
-21267235 1 17603309280517843593
-21315759 40 16845286172850899757
-21344244 78 16773789252845092914
-22224240 67 12751235900300080893
-22956985 138 16590811739991042642
-23081809 10 16271924939351835441
-23559900 14 18201147871374888729
-23569943 247 17973162825222387394
-23576562 1 15937275432527327399
-3004659 81 17095244739034753156
-3383291 50 18187088390632112899
-34797466 226 18187086182818241236
-3633792 109 18130222667065792769
-397830 11 18193553600364811785
-4073 2 18271240646460437298
-4340502 62 17775567554942949198
-5758199 1 11959735975720028381
-59755656 215 18186237312143296707
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519
-24.85
-1.57
-1.39
-19.65
-0.06
-0.15
--7.64
-1.76
-0.49
-0.29
--1.22
--0.08
-3.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1154.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984633.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984633.sdf
deleted file mode 100644
index 1f634c84521ba9e4ece4ba7751d9a59db02695c0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984633.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-49830708
-  -OEChem-10052115193D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-   -2.6595   -1.2975    0.1571 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5322    2.2115   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0456   -2.7261    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3091   -0.8997   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4721    1.2341   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5233    0.7546    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5667   -1.6279   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7089   -0.7851    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7893   -2.2513   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0907    0.3330   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3961   -1.1151    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0999   -1.5257   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1595    1.1212   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4651   -0.3272    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0966   -0.6464   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8468    0.7912    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3245    0.2682   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1954    0.7080   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7546    0.4340    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5970   -0.6640   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2950    1.6921    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6341    2.9725   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9615   -0.4526    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6731    1.7982    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4510   -2.4689    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8203   -1.4912   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7314   -2.8096   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9781   -2.9436   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3345    0.0933   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5619    0.6043   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1119   -1.9825    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9996   -0.5850    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6853    1.3590    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3719    1.3791   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2638   -1.6729   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6769    2.5766    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4123    3.4159    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5571    2.3830   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7928    3.8008   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6623   -1.2746   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1445    2.7572    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 23  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 31  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830708
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-36
-17
-71
-35
-79
-81
-43
-52
-95
-42
-49
-80
-31
-98
-46
-56
-99
-16
-72
-106
-84
-82
-10
-101
-27
-47
-57
-70
-11
-65
-48
-78
-62
-24
-37
-94
-2
-90
-25
-107
-85
-108
-34
-40
-20
-73
-63
-103
-92
-39
-21
-59
-105
-22
-7
-88
-104
-38
-3
-87
-100
-110
-93
-26
-67
-111
-9
-29
-32
-33
-109
-83
-13
-15
-50
-54
-19
-102
-53
-6
-41
-12
-89
-76
-18
-68
-69
-66
-64
-60
-91
-4
-61
-28
-58
-97
-86
-74
-30
-45
-55
-75
-51
-5
-14
-96
-77
-23
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.08
-10 -0.15
-11 -0.15
-12 0.71
-13 0.08
-14 -0.15
-15 -0.05
-16 -0.15
-17 0.33
-18 0.08
-19 0.05
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.28
-23 0.16
-24 0.16
-29 0.37
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.73
-40 0.15
-41 0.15
-5 -0.57
-6 -0.62
-7 0.44
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 1 5 15 17 18 rings
-6 6 19 20 21 23 24 rings
-6 8 10 11 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.0784
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.598
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114186349908991385
-10280341 67 17913482722106468648
-10670039 82 17703805691184590840
-10906281 52 18411426136749218079
-11724838 91 18334292097736650078
-125118 31 18337954493971077553
-12596602 18 17822009821808264137
-12730499 353 17847063263900367926
-13685833 64 11025798695436749950
-13782708 43 12107800613926446625
-13862211 1 8935001469081730765
-13914758 101 13407069268164093167
-14216079 64 8646772188236558273
-14251752 14 10880002350024577291
-14251764 18 18408602587226936173
-14294032 229 17987239022062573910
-14461889 52 18410577301341730875
-14565420 104 18260264131622804746
-14849402 71 18339083795645291905
-15183329 4 18202005430194173257
-15475509 35 15719940330016955282
-15475509 8 12391517490324674803
-15510800 12 11603078571646174176
-16760501 71 18334296504262618244
-16989713 51 17273126024501846359
-17980427 23 18261109741816022806
-20281389 69 18040996224418898517
-21033648 29 17702362122811789266
-21130935 74 18040718035398553827
-21150785 3 15913314794189414605
-21304303 94 13183022921843702396
-21315764 268 18113893823823439020
-21344244 78 15140680293722893846
-21641784 216 16200159746428749595
-21792934 111 16877657925692682493
-221357 26 11024108746138906210
-22149856 69 18199207143606067227
-2215653 11 9439395835480638643
-23016692 55 8934999295749352794
-23081809 10 17203323352707582175
-23272321 79 18410573989937048391
-23559900 14 18340215072777258446
-24771293 8 18408605881229911197
-270888 7 18339363080304115372
-3246875 12 18410857706718077419
-3472631 163 18340772636830315964
-34797466 226 17989215828183734175
-3680242 22 18334294219481961200
-4073 2 18335145306376536691
-4325135 7 18342737416558666615
-4340502 62 16950282888456481427
-465052 167 11241972564409297154
-5104073 3 18190747436469510067
-54039377 194 9439138559041445888
-59682541 52 16128385844124563988
-6438161 24 10447933845747858572
-86090 222 14852445399270745010
-960060 61 11239990179409715098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.08
-20.99
-2.51
-1.06
-13.4
-0.45
--0.11
-13.24
--2.91
--2.8
-0.57
--1.83
--0.25
--0.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1003.786
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984686.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984686.sdf
deleted file mode 100644
index d59e7f9aae9f420f2e12b4c65d901feaaa2c6c31..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984686.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-49831052
-  -OEChem-10052115193D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -6.0847   -1.4668    0.0016 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.5936   -0.9525   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3436    1.0732   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1479    0.8369   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5110    0.3645    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0424   -0.4218   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0870    0.9877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7967   -1.0601   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3475   -0.2769   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2471   -1.1437   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3272    1.6474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8693    1.6710   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4740   -0.4777    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5139    0.9146    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9198   -0.4929   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9211   -1.4426   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2104   -0.9508    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4474    1.1904    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7333   -2.1452   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2224   -2.2322   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3762    2.7339    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8324    2.7570   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5068   -1.9627   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4620    1.4464    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7278   -2.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0634   -1.6211    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6595    2.2525    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  9  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 19  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831052
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-13
-2
-6
-9
-5
-8
-3
-4
-12
-10
-20
-17
-11
-7
-18
-19
-15
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 -0.15
-11 -0.15
-12 0.16
-13 0.11
-14 -0.15
-15 0.41
-16 -0.15
-17 0.16
-18 0.47
-19 0.15
-2 -0.6
-20 0.15
-21 0.15
-22 0.15
-23 0.4
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.62
-4 -0.62
-5 -0.62
-8 -0.15
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 2 donor
-3 2 3 9 cation
-3 2 4 15 cation
-3 4 5 18 cation
-6 3 6 7 8 9 12 rings
-6 4 5 15 16 17 18 rings
-6 6 7 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.518
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-41.161
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10968037 39 18408323311178496687
-12107183 9 17616812132876982298
-12236239 1 18040434377923808582
-13167823 11 18409445856383786050
-13288520 33 18412263943894031783
-13862211 1 18411697712375041463
-1420 363 18334862731539700579
-14528608 73 18409452509641263372
-15196674 1 18410855442953671300
-17492 89 18267866073555579358
-17834072 33 18413106181942070078
-17844677 252 18412551998159577992
-19489759 90 16660360368562889029
-200 152 18202281398695015291
-20645477 70 18270965644395119766
-21236236 1 18412826863898849953
-21267235 1 18410863165341961703
-2297311 6 18201447951817498940
-23402539 116 18411695478854456023
-23557571 272 18272940409531445892
-23559900 14 18054506907295058806
-3004659 81 18334859386255815146
-34797466 226 17560809878596121404
-351380 180 18409729547763678754
-3545911 37 18411982464495688270
-4214541 1 18410856525296174273
-42788 4 18410856559756009510
-4325135 7 18409450318701462390
-4463277 17 18410856564646906913
-474 4 17531253919657428316
-474229 33 18412825798246216503
-5104073 3 18412261705641110440
-5374978 207 18410288117045650234
-542803 24 17313108540288772260
-7495541 125 17917987312836075066
-77779 3 18411138009194830098
-9709674 26 18411145701455565662
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-356.45
-13.43
-1.75
-0.61
-3.83
-0.25
-0
--3.35
-0.01
--0.75
-0
--0.1
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-772.203
-
-> <PUBCHEM_SHAPE_VOLUME>
-198.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984700.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984700.sdf
deleted file mode 100644
index 8b5bd43bd5ecc522012b3e2337e81192a8c93520..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984700.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-49830615
-  -OEChem-10052115193D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-   -0.1760   -2.3578    1.7353 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7953   -4.8655   -0.9562 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4661    2.3614    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8978   -0.4159    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8948    1.1759   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7694    1.6645    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2344   -0.9896   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5446    1.1237   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5232    1.8377    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7941    2.4756   -1.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1753    0.9948    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7904    0.9347    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7061    0.5564   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9403   -0.7762   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7750    0.2046   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1460    0.2190    3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2807    0.4453    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4770    1.2363   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0215   -1.8303   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1076    0.6057    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6539    1.7588   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3126    2.4940   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4902    1.9416   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2187   -0.0205    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5874    2.7773   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3752   -2.5954    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6049   -2.0907   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6881    2.5468   -2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1786   -1.1542    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2704    0.3590    2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3123   -3.6206    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5422   -3.1157   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8959   -3.8808   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0462    1.3751    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5116   -0.1115    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1089    0.2908    3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9176   -0.8399    3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3971    0.6380    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0680   -0.5817    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2455    0.4508    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4212    1.0634    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5867    2.1881   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6117    3.2549   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3702    2.0199   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3417    2.3954    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5636    0.8289    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9453    3.8003   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3377   -1.5135   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7954    3.1214   -3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1221   -1.4069   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9133   -2.0623    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2118   -0.8867    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5999    1.1960    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2837    0.6437    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9437   -0.4769    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5879   -4.2161    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9954   -3.3199   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 18  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 21  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 26  2  0  0  0  0
- 19 27  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 56  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830615
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-55
-53
-40
-54
-29
-50
-34
-19
-8
-12
-30
-51
-41
-43
-24
-56
-45
-21
-42
-3
-10
-13
-52
-49
-25
-17
-44
-31
-46
-20
-38
-4
-11
-48
-18
-33
-2
-26
-6
-32
-9
-22
-47
-39
-36
-23
-7
-5
-15
-37
-28
-27
-14
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 -0.62
-11 0.28
-12 0.37
-13 -0.2
-14 0.17
-15 0.1
-18 0.36
-19 0.05
-2 -0.19
-20 0.69
-21 0.72
-22 -0.18
-23 -0.15
-24 0.28
-25 0.02
-26 0.19
-27 -0.15
-28 0.16
-3 -0.68
-31 -0.15
-32 -0.15
-33 0.19
-4 -0.43
-42 0.4
-43 0.15
-44 0.15
-45 0.4
-47 0.15
-48 0.15
-49 0.15
-5 0.33
-56 0.15
-57 0.15
-6 -0.87
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 6 donor
-1 8 acceptor
-3 11 16 17 hydrophobe
-3 24 29 30 hydrophobe
-3 5 7 15 cation
-4 6 8 10 21 cation
-5 5 7 13 14 15 rings
-6 19 26 27 31 32 33 rings
-6 5 9 15 20 22 25 rings
-6 8 10 18 21 23 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.5707
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11445158 3 17896598573497987885
-11607047 141 16986341312977497647
-12422481 6 18191286218451675594
-12741549 16 16765610895451108626
-12788726 201 17544764889921636806
-12839892 36 18336828692700127095
-13140716 1 18051426355493416557
-13540713 4 18192149292251476853
-13692114 37 18269557307228291663
-14020679 6 17559095778586331664
-14028597 1 17561091275820062971
-14739800 52 17346044364049582017
-15064986 96 18195791995580297850
-15775530 1 17396676715568808212
-16110190 28 18114168788352649168
-16728300 4 17822833321626367097
-16994733 274 15913330212657771377
-17913733 40 18202283589392165147
-1979834 28 18409732850356204594
-20505436 4 17462867693644873604
-20554085 129 18060426849423136568
-20771845 140 18270690878257454723
-21033648 29 18059000813813686858
-21304304 249 17821728355590520195
-21781055 127 18128842835771371568
-22182313 1 18188487944152872965
-22956985 138 17971470702681374202
-23559900 14 18117569422987170941
-23728640 28 18123456444328659354
-2838139 119 15769769169847631336
-3411729 13 18268986501304010008
-465052 167 17313390057957063209
-5104073 3 18197511627930114753
-5171179 24 17547269130785924332
-5265222 85 18339928220938998588
-5385378 56 18201445744167522098
-59755656 215 18336565866634953135
-6679774 75 18260274070858070450
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-622.95
-13.25
-4.59
-2.53
-11.15
-5.05
-0.71
--4.71
-13.17
--3.91
--2.34
--3.06
--0.88
-1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1360.177
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984711.sdf
deleted file mode 100644
index fd4b44761aafc68ac41be98ff582d05748b3fb7e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984711.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-21060786
-  -OEChem-10052115193D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-    3.1942    2.6824   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2516   -3.2026    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8199   -1.9602   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2895   -3.9250   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0012    1.5736   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0121    3.3910   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1546    2.3916   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2727    1.4436    0.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0300    3.7576    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7508   -0.6772    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8618   -0.5717    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2270   -1.4928   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3856   -1.9487    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7539   -2.8652   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8503   -2.7521    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2023    0.6773    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8932    1.1599    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9414    2.4240   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3929    3.5051   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8710    4.7626    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4449    2.5873    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0246    0.0849    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2106    4.8292    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0358   -0.2752   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7667   -0.9020    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5202   -2.2488    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7892   -1.6220   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5314   -2.6087   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2426   -2.7498    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1077   -0.8909   -2.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3181   -4.5772    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9196   -1.2348    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6955    0.0308    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4842   -0.0515    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0189   -0.9507   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4024   -1.6205   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2156   -1.8337    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5950   -2.5005    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9274   -3.4688    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1415   -3.3918   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1592   -3.7539    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7321   -2.2708    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0445    0.6582    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3302    4.2539   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2483    5.6483    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1926    1.6361    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6762    5.7747    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5168    0.5110   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5208   -0.5620    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7955   -2.2102    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0244   -2.1690    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7265   -3.6400    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7641   -0.2772   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4497   -0.2976   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6330   -1.3433   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3397   -4.0986   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6263   -4.5666    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2368   -5.6167   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 45  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21060786
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-62
-69
-15
-27
-56
-67
-48
-41
-43
-31
-61
-73
-63
-9
-74
-45
-10
-54
-17
-65
-49
-51
-37
-26
-55
-57
-23
-53
-11
-68
-25
-52
-71
-76
-29
-66
-32
-18
-24
-59
-47
-58
-30
-42
-1
-33
-20
-38
-21
-40
-70
-72
-50
-6
-34
-60
-19
-2
-5
-22
-28
-64
-7
-39
-14
-36
-16
-8
-35
-44
-13
-4
-12
-46
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.02
-10 0.18
-16 0.11
-17 -0.15
-18 0.22
-19 0.41
-2 -0.36
-20 -0.15
-21 0.72
-22 0.1
-23 0.16
-24 -0.15
-25 -0.15
-26 0.08
-27 0.08
-28 0.08
-29 0.28
-3 -0.36
-30 0.28
-31 0.28
-4 -0.36
-43 0.15
-44 0.4
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.41
-6 -0.58
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 8 donor
-4 7 8 9 21 cation
-5 1 5 16 17 18 rings
-6 10 11 12 13 14 15 rings
-6 22 24 25 26 27 28 rings
-6 7 9 19 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-01415CB200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.2391
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.831
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 125 16122414576799559094
-11014199 57 18339072791680168218
-11421498 54 18118133691311436332
-11524674 6 17341509870822742676
-12107183 9 18125460832957077491
-12422481 6 18058190365889986947
-12553582 1 18125437767875356701
-12788726 201 18336554892824738688
-12925494 130 17978509728745737659
-13726171 33 18056229949923119244
-14725015 67 18270109103198760617
-14866123 147 18122341285438347683
-14932702 115 17266142768260085412
-15320294 125 17391911453769955114
-15403338 16 18191301791887559447
-15475509 35 17175763273403520755
-15927050 60 17333363507563695685
-16110190 28 18339922594278418552
-16719943 64 17979071583334246536
-16728300 4 17607800595932106227
-17492 89 18408606976430188442
-19319366 153 17614290282937613724
-19930381 70 17545316844547698947
-20531524 4 17840894896172543396
-20775530 9 18338515369090914820
-21304304 249 18266180517919095765
-229767 44 18050280367480900176
-238918 7 17771341972590350334
-3383291 50 18266453205687884097
-3882209 13 17837732915574856454
-44880168 125 17417546764776603078
-463206 1 17903362846092984770
-508706 21 18126572219230436334
-5309563 4 17835521900659519342
-7097593 13 18051131689875366967
-79837 15 18053387595725669233
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.58
-11.18
-7.32
-1.55
-13.65
-3.72
--0.35
--9.27
-5.67
--6.84
-0.86
-0.09
--1.25
--0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1257.917
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984760.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984760.sdf
deleted file mode 100644
index 31c9292af95f8aeb5354ea06bcfca06db9a84a33..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984760.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-49830533
-  -OEChem-10052120433D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-   -3.3137   -4.4095   -1.1610 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4153   -4.0864    0.7996 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5598   -3.7815    0.5149 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6966   -1.9391   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7504    3.1671   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6721    0.5645    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3688    2.8489   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1196    2.2172   -0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8894   -0.0052   -0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1623   -1.2469    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9469    0.1806    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9774    1.1137    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0941   -2.1809   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6127    2.4064   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3862    1.1119    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4649    1.8573   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8353    2.3898    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3485   -3.6264   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0814    1.4869   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4651    0.0396   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1989   -0.6165   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0788    0.1233   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2756    2.1269   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8610   -0.6156    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2707   -0.6002   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4674    1.4032   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7076   -0.7148   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0355    0.7857    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1278   -1.3661    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3969   -1.5401    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8345   -1.8681   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1111   -2.1001   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0123    0.2743    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7846    4.1495   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8294    2.8141    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0013    3.2193   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1079   -1.6447   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8073   -0.0562   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2644   -1.2102    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8428   -1.0966    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1840   -0.4061   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2892    3.1874    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2502   -1.6587   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3682    1.9340    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8524    0.9813   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6162    1.4155    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0704    1.2695    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5680    0.7398    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 33  1  0  0  0  0
- 17 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 26  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830533
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-72
-40
-81
-80
-2
-44
-51
-58
-55
-30
-62
-46
-100
-83
-79
-78
-24
-37
-3
-67
-36
-38
-96
-98
-94
-49
-16
-77
-26
-7
-91
-102
-75
-21
-4
-12
-27
-59
-90
-71
-61
-6
-76
-69
-101
-33
-54
-93
-15
-56
-39
-65
-35
-34
-5
-89
-43
-48
-52
-41
-92
-20
-19
-85
-32
-53
-25
-42
-84
-64
-73
-103
-68
-86
-50
-14
-22
-95
-63
-66
-87
-18
-97
-13
-99
-47
-57
-70
-10
-74
-28
-8
-82
-23
-60
-17
-9
-88
-29
-31
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.34
-10 0.14
-11 0.17
-14 0.11
-15 -0.15
-16 0.72
-17 -0.3
-18 1.02
-19 0.1
-2 -0.34
-20 0.09
-21 0.3
-22 -0.15
-23 -0.15
-25 -0.15
-26 -0.15
-27 0.54
-3 -0.34
-33 0.15
-34 0.27
-35 0.15
-36 0.4
-4 -0.57
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-5 0.03
-6 -0.62
-7 -0.57
-8 -0.6
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 28 hydrophobe
-1 4 acceptor
-1 5 donor
-1 8 donor
-1 9 donor
-4 6 7 8 16 cation
-5 5 12 14 15 17 rings
-6 19 20 22 23 25 26 rings
-6 6 7 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-61
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3087
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.788
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18342168952748497624
-10050765 1 18338238296894006692
-10290309 65 18047186354486848326
-10319926 262 18341884225906388344
-10411042 1 18122347050208371843
-10483366 6 18339631322993223551
-10940486 97 18261403251286049316
-11315181 36 17489304166117460737
-11524674 6 17774719775252949911
-11796584 16 18341056237863245612
-12516196 113 18200873972852882688
-12616971 3 17240492403276877388
-12643181 29 18409164390107396496
-12838862 33 18263068951483609653
-138480 1 17112978462233138615
-14429380 30 18191871338879429962
-14659021 117 18262232343256559946
-14844126 61 18409453617769576451
-14866123 147 18410298043032108555
-15042514 8 18337116778301536297
-15250474 111 18334575767710908182
-15348495 7 18271801354926227192
-15361156 5 17895769481669550068
-17492 89 18193278730778484023
-19141452 34 18409172095347778133
-20511986 3 17677606476055752824
-21065198 57 18410859879787367497
-21133410 171 17474613707023181762
-21133410 52 15968207173144910588
-21478907 32 18122630715733824387
-22122407 14 16056880238656095776
-23559900 14 18413103957450418848
-23569914 152 12688971614119482034
-335352 9 18409169879197609077
-3383291 50 18410860958525467387
-397830 11 18129936901754578392
-4073 2 18412824690550251328
-4403749 210 18130776906947006622
-44062 13 18411707599062306415
-4616759 239 18059565855252755424
-5080951 261 18115289151112561478
-5104073 3 18200598111134320568
-532947 4 17979925913081481479
-5364581 5 18269546303738221248
-5385378 56 17907028271012916913
-559249 180 18333734602671282441
-6669772 16 18126571124620775263
-68570916 9 18334012839807394748
-9953998 17 18413101750242897456
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.63
-18.67
-4.53
-0.88
-34.52
-5.63
--0.1
--0.21
--4.53
--10.11
-0.22
-0.67
-0.2
-0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.275
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984788.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984788.sdf
deleted file mode 100644
index 10e2b9f95b6de7e33e1f63ddd7b6cc8c175d133f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984788.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-16666093
-  -OEChem-10052115193D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-   -6.8348   -2.2404    0.2068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5951    1.6606    0.9574 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3484    2.8546   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9022   -0.4874    1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6528   -1.6176    0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7042    0.6010   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0581    2.9277   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8172   -0.4771   -0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.3662    0.6775   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4389   -0.4536    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8930    0.6724   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4317    0.6492    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3001   -0.4720   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6243    0.6094    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5819   -1.5481   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5119   -0.4613   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2302    0.6147    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1878   -1.5428   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9300   -0.4604   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9818   -1.2806    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9876    0.1094   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2168    0.7901   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1440   -2.0487    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3967    0.0394    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3587   -1.3548    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2666    2.2387   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1367   -1.4136   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0143    1.6460   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0069    0.5930   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1242    0.4309    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0947   -1.3228    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2616   -0.2038   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2704    1.5579   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5248    0.5810    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1863    1.5853    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1929   -1.3519    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1628    1.4575    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0937   -2.3965   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6592   -2.3910   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2867   -2.5589    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0987   -3.1309    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3616    0.5435    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1496    2.4783   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0519    3.9413   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 43  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16666093
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-26
-15
-51
-32
-47
-23
-31
-49
-14
-22
-10
-20
-53
-36
-19
-35
-28
-34
-50
-44
-29
-7
-30
-13
-39
-52
-24
-16
-33
-46
-40
-41
-4
-45
-5
-38
-48
-27
-11
-37
-17
-25
-21
-18
-1
-42
-8
-12
-43
-3
-9
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.27
-12 0.27
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.05
-17 0.19
-18 -0.15
-19 0.13
-2 -0.19
-20 -0.15
-21 0.23
-22 0.09
-23 -0.15
-24 -0.15
-25 0.18
-26 0.54
-3 -0.57
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.9
-40 0.27
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-5 0.03
-6 -0.57
-7 -0.8
-8 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 7 donor
-3 5 6 19 cation
-5 5 6 19 20 21 rings
-6 13 14 15 16 17 18 rings
-6 20 21 22 23 24 25 rings
-6 4 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00FE4DED00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.6841
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261119543390217169
-10087517 78 18260829280541322693
-10290309 65 18131076978600113183
-10299344 5 18040996246252431202
-10319926 262 18339909489578545963
-10411042 1 18121781897210936811
-10554248 39 18189322486120969166
-10595046 47 18260267447416301154
-10835480 77 18272084946762541108
-11315181 36 17894912953689817623
-11524674 6 16630531773474553031
-11646440 116 17418099849037014770
-11719270 70 18272368647144650414
-11963148 33 18340763840543492158
-12107183 9 17684641035206630658
-12107698 1 18335983168189808497
-12166972 35 18335142037489731740
-12236239 1 17676486146536856974
-12403259 415 17988636419578173768
-12516196 113 17846782927221157890
-13073987 5 18335983081990334523
-13383668 251 16915355905235985187
-13533116 47 17240475880991435394
-14251764 18 18114180860856650626
-14856354 85 18336272344017189495
-15183329 4 18334298673632299572
-15196674 1 18340207388526396815
-15419008 47 17918270969561805328
-1577012 14 18113340791160481156
-16087824 20 18410009902988711069
-16126227 98 18126573319592383953
-17844677 252 18410578421974448616
-17980427 23 18040443191217721958
-18608769 82 18341334504357656395
-18927931 339 18341331180400843407
-19377110 9 17749103379456464096
-20281389 69 18408603665221587968
-21033648 29 17703492342400521241
-21033650 10 18118996631433546428
-21130935 74 18410008798064258538
-21236236 1 18410575076590180525
-21267235 1 18339367469723762059
-21279426 13 18199191694049579582
-21315759 40 17313383452376567666
-21315763 129 18410574002600709508
-21315763 28 18407759249007789750
-21792961 116 17988648458867395806
-2297311 6 18412268363341461327
-23081809 10 17894352177037281934
-23402539 116 18259700099126088654
-23522609 53 17822876198828650492
-23536379 177 17967812747922840570
-23559900 14 18342731940570673529
-23569914 152 15833971578055092764
-23569943 247 15937794235139083554
-249057 25 17676497167349118812
-3004659 81 18334580106144893702
-32027 91 17910681955776704382
-335352 9 18410853275277049397
-34797466 226 17846509175017931084
-350125 39 18412548734348195985
-3545911 37 18060703904841641311
-3663271 9 18113051628271360770
-4073 2 18260274027106174123
-4214541 1 18411138013669320853
-4325135 7 18334860549474761878
-445580 37 18411147926464552324
-5104073 3 18269559347078866243
-5969126 39 18342730858956080095
-6327066 14 18044368328399044085
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.87
-19.42
-2.35
-0.88
-15.58
-1.25
-0.02
--0.39
-0.8
--5.02
--0.1
-1.3
--0.02
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1105.464
-
-> <PUBCHEM_SHAPE_VOLUME>
-275
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984842.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984842.sdf
deleted file mode 100644
index 708d770a68a58a903344087e053f621b2b468ba7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984842.sdf
+++ /dev/null
@@ -1,419 +0,0 @@
-49830618
-  -OEChem-10052115193D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-    2.7038   -4.8505   -1.2142 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9302   -1.2480    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8613   -0.1962    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8995    1.5591    0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7582    1.3400   -0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6705    1.1382   -0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1982   -0.8330   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0285    2.5352   -1.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3818    2.0647    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2179    0.6818    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8468    0.7500    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3065    0.0565    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6747    2.0880    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0461   -0.1827    3.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5858    0.6898   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8188    1.7527   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8822   -0.6468   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6903    0.3815   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6389    1.3481   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0519   -0.9792    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0177    0.8148    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1770    0.2312    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0415   -1.7296   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1207    2.6765   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7235    2.1281   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9553    2.7025   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4976   -1.7501    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4891   -0.5390    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3949    2.9899   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6620   -1.9369   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3207   -2.5766    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5612   -2.9911   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2199   -3.6308    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8401   -3.8381   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5129   -0.2636    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0995    1.1699    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2540   -0.0266    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4895    0.6644    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9116    2.5803    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5938    2.0360    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8825    2.7347    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6930   -1.1906    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3184    0.2641    4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9936   -0.2839    3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7609    2.0221   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6533   -1.5886    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0476   -1.6628    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1547    0.9149    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6095    0.7530   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3792    3.4265   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1086    2.2844   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1337   -2.6101    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4913   -2.1305    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4460   -1.1142    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9068   -0.0204    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1275   -1.4034    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5436    0.1394    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1186    3.3305   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7103    4.0278   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4527   -1.2946   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1524   -2.4281    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0432   -3.1538   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4380   -4.2900    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 46  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 30  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 50  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 51  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830618
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-104
-95
-70
-20
-96
-97
-39
-89
-72
-18
-80
-68
-78
-61
-66
-36
-74
-67
-11
-31
-99
-69
-55
-114
-41
-49
-91
-93
-5
-44
-101
-86
-4
-52
-103
-109
-63
-84
-57
-30
-56
-58
-76
-111
-83
-51
-13
-81
-62
-6
-43
-2
-82
-110
-92
-12
-40
-106
-100
-32
-28
-112
-34
-108
-38
-10
-53
-46
-105
-15
-33
-77
-37
-88
-71
-60
-94
-27
-21
-107
-64
-22
-47
-79
-102
-8
-85
-50
-23
-24
-65
-29
-48
-98
-45
-3
-42
-16
-113
-7
-35
-90
-87
-19
-54
-14
-73
-17
-9
-59
-75
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.72
-17 0.17
-18 0.1
-19 0.36
-2 -0.68
-21 0.69
-22 0.28
-23 0.05
-24 -0.18
-25 -0.15
-26 0.16
-29 0.02
-3 -0.43
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.19
-4 -0.87
-45 0.4
-46 0.4
-5 0.33
-50 0.15
-51 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 4 donor
-1 6 acceptor
-3 10 13 14 hydrophobe
-3 20 27 28 hydrophobe
-3 5 7 18 cation
-4 4 6 8 16 cation
-5 5 7 15 17 18 rings
-6 23 30 31 32 33 34 rings
-6 5 9 18 21 24 29 rings
-6 6 8 16 19 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.1313
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.012
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18264505992560831861
-11445158 3 17970060248263962077
-11607047 141 16700361641354193735
-11719270 70 18335710485565157623
-11963148 33 18264781029192038343
-12422481 6 18192131730061326256
-12522641 24 17561092362436589227
-12741549 16 16550281430255571626
-12788726 201 17689436413875305974
-12839892 36 18410009978989503077
-13140716 1 17981335796373836357
-13533116 47 17313386794035574041
-13540713 4 18194964042013289205
-13692114 37 18270964656310418871
-14028597 1 17274829029887989219
-14739800 52 17274545304638689129
-15064986 96 18269541750930111786
-15775530 1 17326307954316744084
-16728300 4 17823398466355542865
-16994733 274 15410895188795922843
-17913733 40 18060702788587949083
-19315958 150 18201996656419337144
-1979834 28 18411420604999937922
-20505436 4 17536328268820072724
-20554085 129 17846224396446465464
-20771845 140 18271815674331250427
-21033648 29 17916288598269642266
-21304304 249 17967253109072966523
-21792934 111 18338522946431323705
-22149856 69 18198931200757853777
-22182313 1 17827630362004300837
-22956985 138 18045219337028724058
-23559900 14 18191033292391723725
-27425 322 16520220099895384276
-2838139 119 15697988639928815128
-465052 167 17748829652258084581
-5104073 3 18127703634650837961
-5171179 24 17404278725988795612
-5265222 85 18341331180659403500
-59755656 215 18265073434553601463
-6679774 75 18261117400492439970
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-650.81
-16.11
-4.5
-2.6
-20.96
-4.05
-0.94
--0.51
-17.49
--2.98
--2.8
--3.64
--0.16
-2.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1405.173
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1984847.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1984847.sdf
deleted file mode 100644
index f314798e5f8f967c7a0d61749c03220e572e30de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1984847.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-136027089
-  -OEChem-10052115193D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -3.5308   -3.5490    2.0094 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6172    0.6693    0.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3163    1.9467    2.1177 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9439    2.8192    0.2212 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4298   -1.8061   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0112    4.3727    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3391   -1.8118    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6015    0.0356   -1.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6018   -0.8702   -1.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9957    2.2728   -0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0823    1.0060   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2265    1.1692   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4265   -0.2670   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7273    2.0601    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8932   -0.2731   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6869   -0.9580   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0380    3.1824    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9096   -0.6767   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4108    3.3359    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1599    1.8733    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9507   -1.7749    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6439   -0.8092   -1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1715   -2.4429    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8646   -1.4774   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1285   -2.2940   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2499   -2.2740    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6192   -3.4588    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2374    0.6036   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7497   -1.0924   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9628    2.3073   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4909    4.0129    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0805    0.1505   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8586   -0.9292   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2040   -1.8901    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4543   -0.1754   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6099   -1.3611   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0849   -2.8071   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6625   -3.1690    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2760   -3.8191    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4798   -4.2623    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 26  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 38  1  0  0  0  0
- 27 39  1  0  0  0  0
- 27 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027089
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-28
-26
-27
-25
-17
-11
-29
-24
-20
-23
-15
-3
-8
-13
-10
-18
-14
-19
-4
-5
-22
-12
-16
-6
-21
-2
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.11
-10 -0.49
-11 -0.05
-12 -0.09
-13 0.23
-14 -0.09
-15 0.26
-16 0.05
-17 -0.14
-18 0.28
-19 0.62
-2 -0.34
-20 1.16
-21 -0.15
-22 -0.15
-23 0.11
-24 -0.15
-25 -0.15
-26 0.66
-27 0.06
-3 -0.34
-30 0.37
-31 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.34
-5 -0.43
-6 -0.57
-7 -0.57
-8 0.31
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 10 donor
-1 6 acceptor
-1 7 acceptor
-1 9 acceptor
-5 8 9 11 12 13 rings
-6 10 11 12 14 17 19 rings
-6 16 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BD100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.1336
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.697
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 17554067797505667989
-10928967 22 16884412040876187882
-1100329 8 18339642226976112873
-11578080 2 18040983055954744068
-12160290 23 17983874288605154221
-12553582 1 18200046143080212670
-12788726 201 18340217331475998422
-12824470 246 18186809088338991750
-13083527 12 18058999713479126036
-13140716 1 18201169783849944736
-14844126 61 18198890448890408423
-15042514 8 18125447414418908622
-15475509 35 17898589810757696571
-20600515 1 18057604265947275736
-21033648 29 16773516564617374114
-21421861 104 18268999858694563600
-23366157 5 18264212580920628284
-23419403 2 18120622907963007972
-23559900 14 17823128102475148839
-4058900 60 17760658361474592757
-57527295 17 18266169716313677943
-58807428 26 17331972620668565152
-7471813 234 18129642214572203151
-81228 2 17986123915191553493
-90316 7 18124876764069543492
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.22
-8.17
-5.16
-1.75
-1.38
-1.49
-0.01
--8.95
-0.95
-2.85
-3.6
--0.61
--0.76
--0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1100.223
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985042.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985042.sdf
deleted file mode 100644
index d81b21b921c100b8c810f2675fe511c1212123de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985042.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-617753
-  -OEChem-10052115193D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -0.3558   -2.1453    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7720    1.6865   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8149    0.1720    0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0177    1.2695    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4638    1.5980    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4000   -0.4890    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3181    0.8489    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0103   -0.9759    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6499   -1.1936    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1951    0.1984    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7822   -0.4662   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7316    1.0342   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6551   -2.6896    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9292   -0.9955   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8845    1.4195    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3235   -0.9691   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2788    1.4458   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9983    0.2514   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2469    2.1651   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3679    2.6088   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7637   -0.9265   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6735   -3.0928   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1308   -3.0798   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1685   -3.0779    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4913   -1.9832   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3605    2.3705    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8852   -1.8982   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8050    2.3959    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0839    0.2720   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2 12  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-617753
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 0.12
-11 -0.14
-12 0.62
-13 0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.4
-2 -0.57
-20 0.37
-21 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.16
-4 -0.52
-5 -0.54
-6 0.01
-7 0.21
-8 0.62
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 donor
-5 3 4 6 7 8 rings
-6 10 14 15 16 17 18 rings
-6 5 6 7 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00096D1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.6201
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18260261924547470005
-10411042 1 17617940231776457594
-10608611 8 18408882902298804333
-10616163 171 18340769359522953175
-10967382 1 18410573972298217266
-11471102 20 18411135831646469540
-12107183 9 17692536611326416849
-12236239 1 17917994971284970361
-13167823 11 18342174449504646647
-13380535 76 18335984272149702786
-15196674 1 18410855443365075975
-15375358 24 18260831518071337362
-15442244 35 18195810660990915346
-15536298 74 18341613689736431422
-17492 89 18411982429947065711
-17834072 33 18341891905038588975
-18186145 218 18335701598407293470
-200 152 18131062732836221469
-20645477 70 18342739572358241462
-21267235 1 18339651057059588726
-221490 88 18409175380660292355
-23402539 116 18343014531916835437
-23402655 69 18343582945089658661
-23463225 33 18339079289675218447
-23559900 14 18269550529547845770
-3071541 37 18335707139553525598
-335352 9 18050567344199882255
-33824 294 18408603652120499306
-34934 24 18412821417194626822
-3545911 37 18409731768177608565
-4214541 1 18410855426285667425
-474 4 17895479236269121268
-4990 188 18060147530852058420
-5104073 3 18409450246167053793
-542803 24 17346884442393597449
-543358 83 18340492140562771088
-633830 44 18411134693369730407
-69090 78 18412260666174842255
-7364860 26 18341050727404744278
-77779 3 18410856538571141485
-8272917 22 18341616966722846318
-9709674 26 18409454695458370075
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-343.75
-9.64
-2.17
-0.59
-3.98
-0.68
-0
--2.15
--0.27
--1.47
-0
-0.03
-0.01
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-762.251
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985074.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985074.sdf
deleted file mode 100644
index 27d32c4f36ad149fe15835803ac3d92528ceae06..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985074.sdf
+++ /dev/null
@@ -1,226 +0,0 @@
-49830890
-  -OEChem-10052120433D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    0.2430    2.9464    0.0580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.9110    0.0974    0.4125 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3614   -2.1595   -0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1417   -0.0342   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8124   -1.4616   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5978    1.8727   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4921    0.8679   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8754    1.3048    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7568   -0.4939   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1564    1.2461    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8529    0.2742    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4751   -1.0845    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1472   -0.9808   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2088    0.6292    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4791   -2.0467    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1926   -0.3537    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8269   -1.6933    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1518    1.0695   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3828    2.8086    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7473    2.1010   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7963    1.2351    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7369    1.9347    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1084   -0.3335   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5197    1.6694    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2185   -3.1030    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5741   -2.4820    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2088    1.3330   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5668    1.9921   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8600    0.4858   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 12  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830890
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.18
-10 0.18
-12 0.31
-13 0.54
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 0.23
-2 -0.33
-23 0.37
-24 0.15
-25 0.15
-26 0.15
-3 -0.57
-4 -0.73
-5 -0.62
-6 0.14
-7 -0.14
-8 0.3
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 18 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 11 12 14 15 16 17 rings
-6 4 6 7 8 9 13 rings
-6 5 7 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BEA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.8033
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.589
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 17821729442596819994
-10498660 4 18410576154669416836
-10608611 8 18339635625241866929
-10616163 171 18412825806556543743
-10967382 1 18339358544275104419
-11132069 177 18339355279851955313
-11680986 33 17903918103781058464
-11806522 49 18337386149053026503
-12236239 1 17967530190883390056
-12390115 104 17915474804598294433
-12403814 3 17676486116514427253
-12553582 1 18411130368411152243
-12954195 1 17914916248786371508
-13132413 78 18412262830791029733
-13140716 1 17977949312796270555
-13214271 11 18343293764899323591
-14787075 74 18259987106279093944
-14790565 3 18337964483949119340
-15196674 1 18339078194384711466
-15442244 35 17978224963665549794
-15536298 74 18270399387047588518
-16945 1 18338514274011274363
-17804303 29 18272087235900858833
-19591789 44 18267021850403955600
-200 152 18130493194165584927
-20510252 161 18199183984161251153
-21029758 11 18341043099057529953
-21029758 27 18261960742414839589
-21267235 1 18411425028879770627
-21421861 104 17898847946623112290
-21501502 16 18338230462366814818
-221490 88 18192151718522922491
-2334 1 18411132524405769459
-23402539 116 18341606032221160510
-23402655 69 18340201903879163333
-23463225 33 18337388249275969611
-23557571 272 18201446873996888118
-23559900 14 18126278650201313186
-2748010 2 18340481167106056495
-296302 2 17894351072803496818
-3312278 4 18341611490618204545
-335352 9 17907012881052292727
-34934 24 18337665317943282235
-350125 39 18410577314495293865
-474 4 17313677048415463828
-4990 188 17989214733283578094
-5104073 3 18411134693343279330
-537710 114 18408326592507370892
-7364860 26 18196930183003711889
-9709674 26 18410578366245583034
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-360.32
-8.58
-2.49
-0.73
-4.5
-0.5
--0.05
-0.62
--0.74
--0.71
--0.09
-0.39
-0.09
--0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-771.044
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985092.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985092.sdf
deleted file mode 100644
index bb332bc99a1eaa02ad35e16482420d983582e930..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985092.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-136027088
-  -OEChem-10052120433D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    7.0749    1.3564    0.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6976    5.1692    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7714   -1.3657   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4345   -2.4088   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1425   -0.1537    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8920   -2.1935   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2764   -0.2314   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1788   -1.2662   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9823   -0.8615   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6410    1.1568    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6216   -1.2908   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4100    1.6451    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2273    2.0168   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3226   -0.6648   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3155   -1.9413    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5402   -0.5144    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7653    2.9933    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5829    3.3649   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7170   -0.6892   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7100   -1.9656    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3519    3.8532    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4108   -1.3395   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5179    0.4796    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9127   -1.8581   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8682    0.1301    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2631   -2.2075   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2408   -1.2134    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7614   -3.3667   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0641    0.8618    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7352    0.9953    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3677    1.6543   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8005   -0.1584   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7866   -2.4319    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3629    3.3619    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2588    4.0298   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2513   -0.1992   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2450   -2.4734    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2272    1.5275    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2016   -2.6730   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5541   -3.2535   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2892   -1.5006   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2284    5.3326    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0892   -0.8852   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 31  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027088
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-18
-8
-11
-3
-23
-15
-2
-14
-7
-17
-10
-9
-5
-6
-16
-25
-4
-20
-22
-13
-12
-24
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 0.05
-11 0.05
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 0.08
-22 0.08
-23 -0.15
-24 -0.15
-25 0.18
-26 -0.15
-27 -0.15
-28 0.27
-29 0.4
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.45
-43 0.45
-5 -0.58
-6 -0.71
-7 -0.05
-8 -0.2
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 donor
-3 5 6 9 cation
-5 4 6 7 8 9 rings
-6 10 12 13 17 18 21 rings
-6 11 14 15 19 20 22 rings
-6 16 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BD000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.8525
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.674
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194965128577094390
-10411042 1 18410576223325511915
-10670039 82 18336563642411573612
-10930396 42 18122876941576080960
-10940486 97 17844240959433546271
-1100329 8 18192997242722179955
-11045515 52 18260545653886002605
-11101153 10 18409736183900173012
-11578080 2 15481014245303021569
-12166972 35 17894352210911893119
-12516196 113 18410009978889821767
-12788726 201 18334849494223583090
-13004483 165 18411694404706482302
-13073987 5 18338510843176748706
-13383665 225 18265358161016078460
-13911987 19 18262251030580332055
-140371 6 18262250979204117846
-14068700 686 18341898450864686414
-14118638 360 18408604739575302666
-14347332 77 18340200774783468518
-14840074 17 17988924504599509918
-14955137 171 18266463281554631171
-15131766 46 15408897462431467370
-15198563 99 18410291363709507197
-15276724 80 18342458127504161444
-15338160 23 17917722261735755160
-15775530 1 17627248761625180535
-15849732 13 17917711349009670311
-16087824 20 18267022757724106793
-17980427 23 17774459251706996577
-1813 80 18200609076111616831
-18336668 15 18187088369136060005
-18681886 176 18269828891174784171
-19427546 62 17474108700773672505
-20238998 120 18413106186770547465
-21049683 271 18188211030579103989
-21236236 1 18342176618083115104
-21641784 216 18336562550725476516
-21792961 116 18187356598322898759
-221357 26 18343302566200052850
-23175994 123 18335984255222982639
-23402539 116 18343298188811162271
-23558518 356 18045231448472196626
-23559900 14 18266453385960102048
-23845131 108 17616538359125526521
-24771750 20 17612040673251099540
-266924 87 18267298742582217231
-283562 15 18336826394681900139
-3178227 256 18263657306928391875
-350125 39 18341895182362659312
-3886686 26 17253679726455095818
-3918712 181 17903923606838218148
-469060 322 18261401013576224665
-5104073 3 18339917105605575194
-5171179 24 17773856731967351865
-5969126 39 18341887472352764805
-6004065 56 18266737068429456315
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.84
-14.39
-4.42
-0.94
-14.92
-6.77
-0.01
--8.26
-0.01
--3.07
-0.33
--0.84
-0.23
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.183
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985095.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985095.sdf
deleted file mode 100644
index 1d8e68806307a700f68df8ad9c29fd63b3ca7dea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985095.sdf
+++ /dev/null
@@ -1,391 +0,0 @@
-49830742
-  -OEChem-10052120433D
-
- 49 54  0     0  0  0  0  0  0999 V2000
-    3.3123    1.2773    0.6860 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3247   -0.8976    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9496    0.0170   -1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7447   -2.9967    0.9761 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9965    1.7465    1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3325   -4.1889    1.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0393    3.0415    0.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3501    3.7238    2.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4002   -0.9368   -1.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9524   -0.3117   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6943   -0.9492    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5053    0.8816    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7383   -0.8516    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7500    1.0658   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7289   -2.1505    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8660   -0.8241   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4961   -0.2628   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5586   -2.8566    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6815   -2.2516    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9863   -0.1824   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1183   -0.1844   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0186   -0.5505   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5243    2.1644    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0020   -4.0999    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1130    0.3778   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8557    1.4407   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8214    2.7824    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3145   -0.7053   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3458    0.3667   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7881    2.4795    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2727    1.3956   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9947    2.4400   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8377   -1.7141   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4583    0.7456   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6027   -2.7923    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3692    0.7730   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8602   -0.8954   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7412   -2.8241    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0046   -1.4465   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4988    2.3699   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4088   -4.9444    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5779   -0.4449   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5790    3.3010    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2150    1.3758   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7217    3.2357   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9233    4.5229    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4457    3.5863    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2738   -1.2869   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3709   -0.7688   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 27  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 27  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 48  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 23  2  0  0  0  0
- 15 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 28  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 29  2  0  0  0  0
- 26 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 42  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 43  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 44  1  0  0  0  0
- 32 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830742
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-58
-50
-52
-46
-73
-26
-89
-77
-34
-55
-39
-47
-45
-93
-7
-66
-14
-49
-68
-79
-48
-16
-64
-84
-31
-85
-80
-75
-78
-13
-83
-15
-25
-19
-86
-8
-35
-81
-69
-76
-54
-56
-33
-23
-5
-36
-65
-67
-72
-57
-44
-3
-59
-43
-87
-74
-70
-10
-29
-82
-88
-42
-40
-53
-63
-28
-32
-9
-18
-27
-60
-71
-90
-62
-92
-30
-38
-12
-61
-2
-17
-41
-20
-24
-51
-4
-91
-11
-6
-21
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.05
-11 0.05
-12 0.26
-13 0.05
-14 -0.15
-15 -0.15
-16 -0.3
-17 -0.15
-19 -0.15
-2 -0.57
-20 -0.01
-21 0.32
-22 -0.15
-23 0.16
-24 0.14
-26 0.04
-27 0.72
-28 0.57
-29 -0.15
-3 0.05
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.15
-34 0.15
-35 0.15
-38 0.27
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-48 0.37
-49 0.37
-5 -0.57
-6 -0.71
-7 -0.62
-8 -0.9
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-4 5 7 8 27 cation
-5 1 20 22 25 26 rings
-5 3 10 12 14 16 rings
-5 4 6 15 18 24 rings
-6 11 13 15 17 18 19 rings
-6 25 26 29 30 31 32 rings
-6 5 7 12 14 23 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.9646
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.315
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18342177752429793460
-11049842 53 16984907450292275503
-11062273 23 17753904010554353138
-11135609 187 18260541226027921437
-11578080 2 17970616403890311693
-12107698 1 17846218890446527028
-12218070 45 11242833572673168600
-12390115 104 18261971725178919898
-12788726 201 18130499752744494247
-13540713 5 18196932167552513203
-13673619 4 14189577459497702095
-13726171 33 17775295915426029281
-13782708 43 14548724132380779237
-14664723 55 18115323288499509660
-14767858 380 18340480153746891613
-14790565 3 18335710399629109320
-14931854 50 18342734126392535653
-15064981 194 18120390992582166556
-15183329 4 18202572770067913780
-15351339 4 18413103953439944440
-15685185 35 18190183579877426252
-16991971 28 17559942398993571959
-18365409 1 18118684550404873143
-18608769 82 18265621055394690187
-19319366 153 18337657690066436855
-20554085 129 18266441257215272522
-20642791 35 17916289693232977721
-21033648 144 18040999509715523751
-21033648 29 18118396479059157568
-21049683 271 18338789144198904141
-21792964 463 18116169783235223405
-221357 26 17775004622090710792
-23569917 315 18334012787783270402
-249057 25 18268139877619881882
-25147074 1 18268143154542895355
-283562 15 18117563039943972778
-3103668 31 17829328334639682675
-312425 54 11891333192661346892
-3552219 110 18341619213987871481
-38570 142 18196113070165831664
-4098825 35 17417545626288171316
-4258327 124 17314804098925025932
-4516262 110 18335704892753373717
-469060 322 17970088801269160419
-5171179 24 17550381182811372131
-563151 74 15285622323032745856
-57527295 17 17986695687799423182
-5912855 24 18341335496938096899
-6058803 2 18052813646761520163
-7970288 3 10592041341427017828
-9981440 41 18334013921432038506
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-621.66
-17.45
-4.3
-1.67
-4.07
-2.31
-0.01
--10.87
-10.88
-1.17
--3.57
--1.28
--0.36
--3.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1410.085
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985153.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985153.sdf
deleted file mode 100644
index c451eb9429f55d8cc35c79f2e9ac9c99414012aa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985153.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-49830525
-  -OEChem-10052120433D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    5.5738    0.1384    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8403   -1.2019    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7349   -1.0592    0.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2261    2.6199    0.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4409   -1.0701    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7940   -2.9926   -0.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9106   -1.1387   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7054    0.3000    0.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.6045    1.2985   -0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.9358    0.5414    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9282    1.4144   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2317    0.6477    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1273    1.6834   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6084   -1.7364   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6392   -1.7611   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6724   -3.6248   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5834   -3.0535   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3150    0.2015   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4537    0.6629    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5610    1.0752   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8386    1.9978    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9459    2.4103   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0847    2.8716   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2632   -0.2248    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8300    0.4055    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8254    0.9915   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0360   -0.2622    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7970    1.4712    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8605    2.2040   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1029    0.4799   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0551    0.9168    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4875   -0.3275    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0470    1.6730   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0472    2.6860    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6213   -1.5401    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3144    2.5621    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1199    3.2717   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8157   -4.6372   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4585   -3.5967   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6471   -1.7792   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6783    0.7388   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7125    2.3921    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3600    3.0901   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3826    3.9118   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1117   -0.4635    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 45  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 36  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830525
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-44
-5
-45
-65
-12
-64
-43
-18
-42
-53
-58
-50
-24
-13
-67
-72
-51
-21
-66
-23
-70
-30
-9
-62
-26
-40
-14
-54
-68
-46
-6
-22
-15
-10
-73
-34
-56
-39
-32
-69
-59
-19
-31
-38
-27
-17
-60
-20
-41
-52
-28
-57
-16
-36
-2
-55
-74
-8
-61
-48
-25
-47
-71
-49
-33
-7
-11
-4
-37
-29
-63
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.65
-14 0.72
-15 0.41
-16 0.16
-17 -0.15
-18 0.1
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.63
-3 -0.87
-35 0.4
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.99
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.5
-5 -0.62
-6 -0.62
-7 -0.6
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 7 donor
-3 1 2 24 anion
-4 3 5 6 14 cation
-6 18 19 20 21 22 23 rings
-6 5 6 14 15 16 17 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.906
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.878
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10759866 29 18041572463128163132
-10871710 139 17471312002690281853
-11370993 70 18411697656165796885
-12107183 9 18410284792962840730
-12403259 327 17022914427648095035
-12633257 1 18412263956199055308
-12788726 201 17911237548435004839
-12978246 48 18409732850293427345
-13140716 1 18336269045191492936
-13583140 156 17458334230729519931
-13965767 371 18334573559891840340
-14117953 113 18338235960088815861
-14739800 52 17625250198180425880
-14957384 54 18260818306815114784
-15403338 16 17097196252178456089
-1601671 61 18408608037767164934
-17818456 19 18412822517038349656
-1813 80 12107793969053097995
-1979834 28 18265636324435794609
-19930381 70 18339088082074867909
-20261772 1 18334015007990269684
-20715895 44 18264203600692514753
-21033648 29 18199447905939205640
-21792964 463 17171807187410790647
-22113638 7 18409728495223125477
-22149856 69 18058192591490401995
-22749437 52 18412549790562277005
-23227448 37 18411141372354767663
-23559900 14 18121510055370740631
-23598288 3 18194684997334381807
-474 4 18341897342567613719
-57527585 21 15193894573036676640
-6287921 2 18055929697031969607
-6328613 192 18337677516326181916
-6438718 38 17844815986512581375
-7064713 232 18342460356581716705
-7097593 13 18261382386909599810
-7808743 9 18124042483694104060
-9862522 239 18335972099805950903
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-10.31
-3.8
-1.31
-1.51
-2.28
-0.26
--6.41
-4.02
--0.03
--1.62
--0.15
--0.1
--0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-975.671
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985206.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985206.sdf
deleted file mode 100644
index e9398d92a49331f1ca360f74a61630654f21606b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985206.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-49830637
-  -OEChem-10052120433D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -4.9911   -1.0752   -0.0729 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4682   -2.9765   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2252    1.4283   -0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3846    2.4956   -0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2636    0.5092    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0624   -0.1526    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9155    1.1233    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2031    1.9068   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1565    2.3172   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5949    0.2103   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2962    1.1940    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7315    3.5670   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2817   -1.0216    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8975    2.4561    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1247    3.6269   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7312   -2.2778    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1026    0.0239    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7258   -3.2976    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9985   -2.7822    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7808   -0.9608    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6069   -2.1590    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2566   -4.1552   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1774   -0.6624    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2750   -0.8081   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1400    4.4691   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2198    1.6053   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9805    2.5535    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6238    4.5913   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6698   -2.4782    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5184   -4.3556    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9324   -3.3264    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6579   -1.8732    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2948   -2.7216    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1110   -4.7426   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9423   -4.7576    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3176   -3.9013   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  3  0  0  0  0
- 18 19  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830637
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.08
-10 -0.15
-11 0.07
-12 -0.15
-13 0.04
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.07
-18 -0.15
-19 -0.11
-2 -0.56
-20 -0.2
-21 0.48
-22 0.28
-25 0.15
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-4 -0.71
-5 -0.18
-6 0.32
-7 -0.14
-8 0.23
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-5 1 13 16 18 19 rings
-5 3 4 5 8 10 rings
-5 5 6 7 8 9 rings
-6 7 9 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.3371
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.909
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410292484727222810
-10429389 16 18044346479799559503
-10622 236 17628336471263810351
-10693767 8 18055331769277366775
-1100329 8 18338517422444257905
-11719270 70 18050278473569634208
-12107183 9 18341908346632412521
-12839892 36 17907559673761181624
-12969540 37 18335698390636500476
-12990986 174 18265610992687216154
-13140716 1 18341892961353241176
-13533116 47 18197216056649250619
-138480 1 14303289570628174554
-13955234 65 18054228996866715784
-14790565 3 17111290170344882453
-14863182 85 17758683630122212652
-14866123 147 18053103913330550881
-15042514 8 18267022752067207608
-15196674 1 18120934164743737785
-15250474 111 17839452629181145719
-15352361 1 18410572877287785354
-16120349 21 18198073490919180403
-17492 89 18410854403719649059
-17859628 70 18267024049395237962
-17909252 39 18338804528091146506
-1813 80 17169260649903646397
-18681886 176 17324076417821904164
-20028762 73 17837488914567143638
-20286276 3 18409451396786271689
-20645477 70 18117831333886616729
-21267235 1 18049167957940012653
-21279426 13 18261943108049158455
-21307412 95 18124873452148443230
-221490 88 18263363744905439752
-22849339 104 17620208533539400590
-23379529 103 18340773620357286038
-23559900 14 18410845577667123529
-239999 70 17912660295133013612
-314194 84 17908142432383313963
-335352 9 18337951191293980693
-3421961 26 18339640152469544002
-463206 1 18262523572241442098
-5104073 3 18268713982067510561
-56633871 153 18269564840431455067
-59755656 215 18119810458964264660
-6433294 58 18265615579279791114
-7970288 3 18338515227642499626
-88748 71 18408608058403568987
-9709674 26 18189897693873889131
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.77
-10.68
-5.52
-0.67
-1.69
-2.11
-0
-14.05
--0.16
--5.7
--0.68
--0.19
-0.15
-0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-969.544
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985309.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985309.sdf
deleted file mode 100644
index 39c7037ce79da8608af1ccc9a0925b6ac5f8fa7d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985309.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-23433114
-  -OEChem-10062121533D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    7.0170   -0.4932    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5285   -0.8187   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0160    1.8981   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7538    1.2417   -0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1262   -0.7243   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8470    0.6787    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5501    1.2684    0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9151   -0.8725   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5349   -1.4908    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3387   -2.2892   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4340   -2.6942    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0226    0.5435   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5010    0.5404   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6721    2.2336   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5426    1.6223    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4876    0.5375   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3051   -1.4338   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3568    3.5811    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3995   -0.5757   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9617    2.9412    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7221   -1.0197   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0124    3.9332    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5246   -2.8205   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9221   -2.4030   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8443   -3.2892   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8362   -0.0950    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5472   -0.1497   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0010   -0.6871   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5365   -1.8060    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9698   -0.8604    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3970   -2.3343   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1826   -2.9683   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8419   -3.5730    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0116   -2.9506    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3128    1.0962   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4571    1.0927    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0902    0.0452   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1555   -0.0106    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6794    2.6246    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1204    4.3521    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1941   -1.1181   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0108    3.2159    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2756    4.9788    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6926   -3.5162   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9284   -2.8165   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0311   -4.3591   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3030    1.9476    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6088    1.6456    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23433114
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-26
-56
-54
-24
-12
-73
-59
-81
-22
-49
-18
-85
-41
-45
-55
-48
-42
-67
-74
-92
-33
-16
-51
-38
-90
-63
-84
-28
-70
-69
-80
-77
-25
-8
-88
-31
-58
-37
-76
-2
-68
-79
-11
-47
-52
-60
-43
-21
-62
-44
-19
-66
-13
-20
-50
-15
-35
-57
-23
-29
-17
-46
-40
-36
-71
-10
-65
-78
-5
-83
-27
-7
-86
-14
-53
-75
-3
-87
-9
-89
-30
-39
-93
-32
-61
-6
-4
-34
-91
-64
-72
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-12 0.27
-13 0.37
-14 0.41
-15 0.36
-16 0.13
-17 -0.15
-18 -0.15
-19 0.23
-2 -0.81
-20 -0.15
-21 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.54
-3 -0.87
-39 0.4
-4 -0.62
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.37
-48 0.37
-5 0.03
-6 -0.57
-7 -0.8
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 7 donor
-3 5 6 16 cation
-5 2 8 9 10 11 rings
-5 5 6 16 17 19 rings
-6 17 19 21 23 24 25 rings
-6 4 14 15 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-01658F9A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.901
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.004
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11409948 8 18268704099411176464
-11497681 19 18342743966906220966
-11963148 33 18409158905466814994
-12107183 9 18270695182305315697
-12516196 113 18411419518505100251
-12623949 98 17774452581354150678
-13402501 40 18335421292226696315
-13631057 29 18410856521312424064
-13911852 28 18411980248408816095
-13955234 65 17983294013534843993
-13989917 61 18121782992111346219
-14168556 18 18411978092351155344
-14429380 30 18409451362716514883
-1454969 45 18410579517670923100
-15064981 113 13984661395862056546
-15274700 208 16915928764449403954
-15351339 4 17967803921792123619
-15352361 1 18410293588833978523
-15510800 12 17969226806124167019
-15927050 60 17621319469548471212
-17492 89 18195526983308444174
-20165401 70 18125439963912472087
-20567600 70 18408886269653397739
-21033650 10 16443333253626072997
-21049683 271 18336831999699293116
-21197605 99 18412826902422109110
-21774942 28 13046205153227890871
-22149856 69 18272098162218350728
-23559900 14 18337101367943365769
-23569917 315 18339083675998299494
-25222932 49 18412823603143395391
-2748736 6 8934998132082559159
-3004659 81 18040430019070066817
-314194 84 18342734152578641957
-329604 57 18335143085202698084
-3421961 26 18340485672943845209
-3627633 1 18339080380983098845
-439807 62 18261114097767168543
-4461854 278 17917439773563935855
-46194498 28 17676481808889174197
-5104073 3 18055627310028436808
-5309563 4 18412262822775789663
-59682541 35 18271515477713072144
-6431902 208 18410292506560632039
-7970288 3 18411135823347204991
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.31
-18.47
-4.53
-0.7
-17.74
-2.13
--0.04
--17.62
-0.23
-0.69
--0.21
-0.63
--0.17
-0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1090.618
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985311.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985311.sdf
deleted file mode 100644
index 5cb69f5adb9c880bf3af253577717415ed2d3348..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985311.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-49830670
-  -OEChem-10062121533D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    5.6745   -2.6113   -1.0543 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2197    0.6986    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2370    3.5137    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8893    1.1293   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9666    1.2764   -2.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1901   -1.2777   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6464    0.7264   -2.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4892   -1.0811   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0636    0.3255   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2775   -0.2594    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4118    0.5643   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8754   -0.5205    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8569    0.7866   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8848   -0.5832    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0367    0.2494    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4694   -1.7439   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9264    0.4505    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2410   -0.3324    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1653   -1.0252    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1143   -1.9962   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5713    0.1982    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8122   -0.5883   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3466    1.1792    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0433    0.6913    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2977   -0.4326    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8845   -1.3801   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4190    0.3872    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1881   -0.8923   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5945    2.5476    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3036   -1.0375    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0902    0.4449    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1963   -2.5114   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2274    1.4094    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6878   -0.5935    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8345    1.4369   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8121   -2.9538   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0999    1.0000    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4082   -2.1909   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8019    0.3560   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5262    1.0652   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2602    1.3564    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4032   -2.0215   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4396    0.7548    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0227   -1.5090   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6480    2.6919    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9990    2.7184    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4020    4.3893    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 29  1  0  0  0  0
-  3 47  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 41  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830670
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-23
-40
-6
-36
-20
-14
-43
-25
-9
-44
-10
-32
-39
-3
-15
-37
-38
-8
-11
-29
-13
-31
-2
-35
-12
-30
-22
-33
-5
-34
-21
-17
-41
-24
-42
-18
-7
-19
-27
-26
-16
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-11 -0.15
-13 0.37
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 -0.15
-25 0.69
-26 0.19
-27 -0.15
-28 -0.15
-29 0.42
-3 -0.68
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-36 0.15
-37 0.15
-38 0.37
-39 0.4
-4 0.3
-40 0.4
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-47 0.4
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 22 23 24 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-124
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.0836
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.038
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967533506118198792
-10066227 112 18411135853116089680
-10299344 5 16630526219569544230
-10319926 262 16950567713665645609
-10554248 39 17846785096443562286
-10835480 77 18271522100405092024
-10906281 52 17417546777170899971
-11007060 377 18261109729358758731
-11315181 36 15554444094482775163
-12082328 90 17561366184488193951
-12236239 1 16988841662173757163
-125118 31 18113902667393560812
-13533116 47 17632017447372726162
-13878862 14 18201143430800970112
-13911987 19 18342728591049706727
-14068700 675 15841550769080779832
-14598715 104 17895181199798557093
-14856354 85 15482666893121597141
-14933364 13 17458348528538446206
-15119646 104 16845294887075923278
-15183329 4 18060698373197992742
-15276724 80 18060420192482680584
-15400415 2 18271245049429909958
-15419008 47 18113335301865944188
-15419008 91 17968368026580050500
-15461852 350 18040433318101277335
-1577012 14 17060341820447600418
-20157964 124 18272936021066697942
-20281389 69 18334295374870420002
-21033648 29 18040149625939740135
-21859007 373 17968086495974142804
-23081809 10 17060622183159890482
-23522609 53 16845032172347336120
-23559900 14 17988635354331209209
-23576562 1 18337942515649869341
-2838139 119 18060701680048400320
-328310 630 18059580225448552761
-397830 11 18115881869563550010
-4073 2 18337396066813476154
-4169191 19 18271811262993785696
-504579 68 17703795842882382468
-504843 32 18130786827673556663
-54039377 194 16773504582634279591
-58902169 19 16917347043722235540
-59755656 520 18202565077576238839
-6898599 12 17844243154409377454
-9953998 17 18260558831795258987
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.89
-24.97
-2.09
-1.54
-16.39
-0.74
--0.26
-8.5
-0
-4.61
--0.25
--3.75
-0.36
-2.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1228.987
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985367.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985367.sdf
deleted file mode 100644
index f9890501c7fdca4efeaaa0d63a9dc8d131f462e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985367.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-49830840
-  -OEChem-10062121533D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    1.7441   -1.3700    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4218   -0.3811    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3804   -1.7842    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0423    0.9822   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3338   -1.4988    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7514   -0.5939    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5935    0.5826    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5647   -2.8590    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5937   -0.2520   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1873   -2.7763    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8121    0.6050   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9583   -0.4922   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8561    0.5283   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1428    1.7708    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2209   -4.1983    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2825    1.8906   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2893    0.4045   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6682    1.6624   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9547    2.9049    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9033    2.0241   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2174    2.8506   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4373   -3.6616    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2299   -2.2594   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3571   -1.5021   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2320   -0.3799   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1677    1.8425    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9422   -4.7813   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3116   -4.1018    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9223   -4.7462    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9188    2.7687   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6640    0.3239    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5593   -0.5057   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8000    1.2379   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6506    1.6211   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6049    3.8297    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4399    3.0050   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8496    3.7337   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3  8  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830840
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-24
-57
-34
-47
-4
-16
-49
-54
-35
-17
-3
-48
-15
-43
-36
-42
-33
-32
-51
-9
-61
-58
-5
-23
-18
-10
-45
-25
-39
-52
-38
-56
-20
-46
-19
-31
-6
-14
-62
-60
-50
-13
-12
-63
-11
-55
-44
-27
-7
-59
-26
-8
-53
-30
-2
-21
-40
-22
-28
-29
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.6
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.14
-16 -0.15
-17 0.14
-18 -0.15
-19 -0.15
-2 -0.62
-20 0.16
-21 -0.15
-22 0.15
-23 0.4
-24 0.15
-25 0.15
-26 0.15
-3 -0.62
-30 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.62
-5 0.41
-6 0.62
-8 0.17
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 donor
-3 1 2 5 cation
-3 1 4 9 cation
-3 2 3 6 cation
-6 2 3 5 6 8 10 rings
-6 4 9 11 12 16 20 rings
-6 7 13 14 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.3183
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-36.056
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17834114530298475027
-11045515 52 17835238231213385955
-11370993 70 18411134697532828549
-12107183 9 18190732052039236418
-12173636 292 18411415154575780223
-12293681 160 17917425355294906433
-12390115 104 18270415905502144297
-12403259 226 17912081960685274530
-12769317 202 18122893240603142885
-12788726 201 18117548742097941411
-13583140 156 17312822680092677273
-13590594 115 17905332076663650811
-138480 1 17329710916660158555
-14123255 52 18337954493585422921
-14508225 48 17766829899352058303
-14767858 380 18269536331129446165
-14931854 50 18200870669543068917
-15042514 8 18192719062539357851
-15196674 1 18339080393476655652
-17834072 32 18410576149820256072
-20510252 161 18268152139582862675
-21065198 57 18338797918336690710
-21279426 13 18270128912014821430
-21307412 95 17914359913241199798
-21426921 1 18338517572356682326
-21524375 3 18188210896971023699
-22182937 141 18411987974421855489
-2255824 54 17835799699619153467
-2306618 200 18129394850094148314
-23227448 37 18411982494064691421
-23557571 272 18270124641952276198
-23558518 356 18188213216338220794
-23559900 14 18272091578951578014
-23845131 108 18191033309671800363
-283562 15 18117554252419701451
-3091708 16 9125131214564601603
-335352 9 18338234861157020806
-350125 39 18337960090012127859
-394222 165 18044652006071115387
-4214541 1 18337672018345471550
-474 4 18194398892878207089
-5048184 11 18410012108982402728
-5486654 2 18412258446488990751
-59755656 520 18335134271877176302
-6327066 14 18334853879353887877
-6328613 192 18334583464930820692
-633830 44 18055914290989495485
-7164475 11 18121503724298399982
-77188 2 17617661403026673783
-7808743 9 18409447011898748416
-84936 182 18055065463533502513
-9709674 26 18271813444894941070
-9981440 41 18336547110491691979
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-412.25
-10.93
-4.21
-0.67
-11.94
-3.14
-0
--8.19
-0.98
--5.05
--0.37
--0.23
--0.12
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-898.233
-
-> <PUBCHEM_SHAPE_VOLUME>
-221
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985406.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985406.sdf
deleted file mode 100644
index f14b8831e269fa3f684ac8b6c7c1c917dc5f2feb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985406.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-49830787
-  -OEChem-10062121533D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.2986   -1.2453   -1.6220 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4600   -2.8617   -1.2813 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9845    0.4683   -0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6632    3.1013   -0.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7167   -0.1422    0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6692    2.2155   -0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6361    1.1909   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4169    2.5506   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7514    0.8843    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0405    1.0542   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4639    0.3339    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8580    3.1197   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9429    2.2537   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8990    0.0188    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4333   -1.8552    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9281   -2.1678    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1096   -0.3763    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1308   -1.0264   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7748    0.2332    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2160   -3.6523    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2382   -1.8569   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8823   -0.5976    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1140   -1.6427    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3075   -0.7301    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0046    4.1832   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9457    2.6766   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8959    4.0747   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9977   -2.1859    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9321   -2.4060   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1178   -0.9525    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3659   -1.8271   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4307   -1.6077    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6099    1.0382    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7585   -4.2368   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2951   -3.8342    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8242   -4.0157    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5635   -0.4319    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9758   -2.2901    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830787
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-35
-39
-19
-20
-33
-48
-27
-37
-10
-41
-32
-31
-11
-29
-42
-15
-45
-13
-21
-47
-34
-43
-3
-51
-14
-44
-30
-36
-22
-49
-40
-28
-50
-5
-12
-2
-38
-25
-18
-16
-24
-6
-23
-4
-17
-26
-46
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-10 0.35
-11 -0.15
-12 -0.15
-13 -0.15
-15 0.06
-17 0.57
-18 0.19
-19 -0.15
-2 -0.19
-21 0.19
-22 -0.15
-23 -0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.27
-3 -0.57
-30 0.37
-33 0.15
-37 0.15
-38 0.15
-4 0.3
-5 -0.49
-6 -0.71
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 20 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 4 6 7 8 10 rings
-6 14 18 19 21 22 23 rings
-6 7 8 9 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.9626
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.611
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17843102965083648487
-10693767 8 18196919184157313775
-11578080 2 17843664785840530761
-11809386 21 17969498196121735058
-12107183 9 18269850735251513801
-12236239 1 18056489572205538449
-12422481 6 17774730761716495910
-12553582 1 18335412465620250498
-12633257 1 16271928267661125209
-12760667 363 18410853218361137007
-13103583 49 18059868246060748897
-13533116 47 18195810893657933091
-13544653 18 18334016094659161076
-13583140 156 14692578714778626021
-13911852 28 18409729564521587226
-13955234 65 18124318461133957216
-14767858 380 18115042895801485020
-14844126 61 18193838141562971856
-14866123 147 18265619780100425513
-14950920 106 17274814753601274578
-15042514 8 18265899051374109280
-15352361 1 18409167705811781442
-15537594 2 18339653316607700774
-16110190 28 18272934916727495886
-16120349 21 18198072377952665595
-17492 89 18410009970056728954
-17780758 139 17917147183005108154
-1813 80 18335436680672304349
-193927 3 18041002847010484400
-20645477 70 17970061356175236137
-21478907 32 18409448068107437548
-22950370 63 18410017632626499176
-235170 7 16008746909647753894
-23522609 53 18050605956315452536
-23559900 14 18409157822981757297
-270888 7 9871744681053132298
-2748736 6 9439108824698090322
-312425 54 17989488523994500242
-314194 84 18337115656676710178
-335352 9 18337111142840811605
-3421961 26 18338518646272501928
-34797466 226 15719960275206767149
-351380 3 18408606937807573034
-44062 13 18116711816269787412
-4409770 3 18046624512947102669
-46194498 28 17095804455009416564
-463206 1 18335144219185522778
-5104073 3 17916597573621099963
-559249 180 18339361869080815187
-56633871 153 18343025467225694407
-6058803 2 17984716768843613121
-6327066 14 10375861948936065770
-6431902 208 18334574591001009218
-7064713 232 17417821651173104367
-76465 3 18410572890203952444
-7970288 3 18409164437120902794
-88748 71 18334861610405237806
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.97
-13.32
-3.93
-0.99
-13.79
-0.36
-0
--16.42
-2.25
-2.3
--0.59
--1.37
--0.47
--1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-957.921
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985469.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985469.sdf
deleted file mode 100644
index a14b6646c4d5e558ff684678fb238e723938cc3e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985469.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-2866301
-  -OEChem-10062121533D
-
- 44 46  0     1  0  0  0  0  0999 V2000
-    2.0066   -2.1710    1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2844   -0.0105    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7557   -0.4173   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5880   -0.5723    1.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3023   -1.4659   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1504    1.1571    0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4355   -1.6278   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0116   -2.0562   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7775    0.4038   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6202   -1.4688    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2096    0.3324    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0237   -1.0414   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3520    1.3667   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2071    1.1835    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5286   -0.8030   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3561    2.2149   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7849    2.1212    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9282    0.4961    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7104   -1.3855   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5207    0.4150    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9189   -0.7313   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7291    1.0692    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2677    0.9905   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3091    2.0007    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1282   -2.4183   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7802   -3.0157   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9060   -2.1931   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5066   -0.3696   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8280   -0.5268    2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0239    1.4615   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5347    1.1283    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3828   -2.3549   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7990    2.9523   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5617    2.7850    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7141   -2.3423   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6364    0.9234    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8355   -1.2106   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7023    2.0293    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7869    0.0458   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9422    1.0145   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9982    1.7984   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8548    2.9831    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8603    1.5434    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3682    2.1625    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 11 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2866301
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-12
-34
-25
-30
-7
-2
-1
-13
-27
-19
-29
-22
-14
-16
-33
-15
-35
-17
-20
-3
-24
-32
-11
-31
-8
-18
-5
-10
-23
-21
-28
-6
-26
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.57
-11 0.12
-12 0.57
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 -0.15
-18 0.1
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.37
-24 0.37
-28 0.4
-29 0.37
-3 -0.87
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.55
-5 -0.55
-6 -0.84
-7 0.43
-8 0.06
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 cation
-6 15 18 19 20 21 22 rings
-6 3 4 7 9 10 11 rings
-6 9 11 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-002BBC7D00000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.4449
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187089460152243697
-10280341 67 17914883473934147856
-10319926 262 13767916893508094551
-10378564 45 17203337680512552276
-10498660 4 17918278666469584064
-10554248 39 18127678337177270823
-10670039 82 17632026255765016776
-10906281 52 18059304175949044491
-12236239 1 18409725183744882486
-125118 31 18262236608929581653
-12596602 18 18187083953809186763
-12633257 1 15936689380355725004
-13533116 47 17241044280446218875
-13631057 29 17972314285914135955
-13668630 136 11600005462025771269
-13685833 64 8358260341049655964
-13955234 65 18041840584809139682
-14211702 104 8430012258551051781
-14251740 57 11603084056034652296
-14251764 75 17315934431528970180
-14341114 328 18187640345009936362
-14347332 77 8862946065799175995
-14461889 52 17967823785946931771
-14528608 73 17989204854362957461
-14739800 52 18271509988528609560
-14840074 17 18408610262159830533
-15142526 21 18042403719656390872
-15183329 4 13901915509176777835
-15188451 53 12252183004570482297
-15238133 3 18272080609230330762
-15348495 7 15140968395607593421
-15475509 35 14418676032247703352
-15961568 22 18412266129273490597
-1601671 61 18272368689534510696
-17349148 13 8214144079390081935
-18222031 100 11240004442811508302
-19377110 9 18041000687053663851
-19784866 240 9079122167305390943
-1979834 28 16371010676293943810
-20511986 3 18336815455653164653
-20567600 234 16950286247088868173
-20567600 247 10663827364313093268
-21150785 3 16630520757120314773
-21637258 2 10735891551658213044
-22061861 79 13182737031339871673
-221357 26 14333413345686749810
-2215653 11 14692572130461879357
-23081809 10 17845649258256715775
-23559900 14 17916587505617131223
-270888 7 18339361980597432260
-2748736 6 18341889654824431133
-2838139 119 18129095796565172916
-300161 21 18409444783010941495
-3472631 163 18272652389267474764
-34797466 226 15769765888703015593
-397830 11 17458639934070246561
-4340502 62 17312824874625721859
-465052 167 8430314653722000616
-474 4 18040996293338698782
-5104073 3 17967532393395076787
-543368 44 18342458166812975413
-59682541 52 14261355708873455629
-6438161 24 10447928339146136909
-7808743 9 18271521004692728046
-86090 222 14997123541352370330
-960060 61 12967131635848843626
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.25
-17.69
-2.33
-1.37
-16.45
-0.05
--0.26
-13.73
--0.12
--1.13
--0.14
--1.17
--0.01
--2.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-996.002
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985491.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985491.sdf
deleted file mode 100644
index 31414f9cae20fe209ae9383a90d32834df7ab319..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985491.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-11338257
-  -OEChem-10052115193D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-    6.2703   -1.8083   -1.7022 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6911    0.6997    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4594    1.1282   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5612    1.5977   -1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2169    1.2152   -1.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7550   -1.0363   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0385   -0.6916   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5796    0.1961   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7479   -0.6109    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9345    0.2814    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3378   -0.7199    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4189    1.0286   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3177   -1.3059    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5225   -0.4030    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6815   -1.2024    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8733   -1.7132   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4322    0.1677    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8395    1.5400   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3917   -0.9308   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5102   -1.8186   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0691    0.0624    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3352   -0.1752   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8206   -0.2417    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7660    1.4190    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4888    0.9072    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4230   -0.7607   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8716    0.8403    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7002   -0.2495   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9500    2.5846    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7007   -1.9395    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5815   -0.3241    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0986   -1.7526    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5626   -2.4132   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7758    0.9480    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9499    2.2226   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4524    0.6493   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1258    2.0467    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1650   -2.5971   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5634    0.7869    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1297    1.8205   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3475    0.7871   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0141   -1.7842   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9948   -1.4859   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6805    1.4024    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8728    1.2270    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5609   -0.7004   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2240    3.3720    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8193    2.2720    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9476    3.0251    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 40  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11338257
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-9
-11
-8
-16
-10
-1
-15
-7
-6
-14
-12
-13
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.26
-19 0.12
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 0.14
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.4
-41 0.4
-42 0.37
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.88
-6 -0.55
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 12 cation
-5 3 4 8 10 12 rings
-6 11 16 17 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 8 9 10 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00AD021100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.5846
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.812
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18259983790427360282
-10066227 112 18272650169090947416
-10299344 5 15626507185450964284
-10319926 262 17676206917785818449
-10411042 1 17243599761288654555
-10554248 39 17275111630799998988
-11007060 377 18339076107252814579
-11135926 11 17847067657493675863
-11315181 36 15123789587612558531
-12082328 90 16989129760032268855
-12236239 1 15285360622011424123
-125118 31 18259988193344286884
-13533116 47 17060063610595931622
-13668630 136 10303815388737348168
-13911987 19 18059569166683147567
-14251764 18 15213021561602472946
-14856354 85 14476957905030326381
-14933364 13 17894915131043018918
-15119646 104 16056606413464245966
-15183329 4 16415758626491071620
-15276724 80 17489871518639162112
-15328684 2 15936676091669921908
-15419008 47 18334856121622669892
-15461852 350 18409447020995228415
-15849732 13 18409169921830114902
-19377110 9 15285350713574489872
-20157964 124 17846502535272654902
-20281389 69 18412263952267695162
-21033648 29 18334569165855212992
-21150785 3 16415477164193508469
-21859007 373 18334286544623901300
-23081809 10 16128660738895079834
-23522609 53 15840730576693930394
-23559900 14 17417521531532210034
-23576562 1 18199737206726014109
-2838139 119 17489591164421562032
-3004659 81 13398626165117913650
-3663271 9 16298382474787161280
-397830 11 18193283111914450794
-4073 2 16588034497624452042
-44280117 145 18337675342946090647
-504843 32 17846214522343806399
-5758199 1 15502378932877675104
-58260988 114 12324827747099123137
-58902169 19 16056880252010605528
-636775 72 18260545577310652485
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.76
-25.92
-1.82
-1.59
-23.45
-0.35
-0.18
-9.91
-0.2
-0.45
--0.08
--1.23
-0.16
-4.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1239.281
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985566.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985566.sdf
deleted file mode 100644
index c7a87913aaafa2455782d7eeabd1bd0cda441569..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985566.sdf
+++ /dev/null
@@ -1,425 +0,0 @@
-49830577
-  -OEChem-10052115193D
-
- 74 79  0     0  0  0  0  0  0999 V2000
-    7.8094    5.3473   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0272   -2.5083    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6130   -2.5320   -3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7738    0.6187    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0511    2.6505   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2877   -1.5785    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4010   -2.7722   -1.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6729    4.4664    1.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1842    3.2742   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8196    3.5832    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1823    4.4245   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8378    4.7163    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5419    1.3525    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0479   -2.1960    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7253   -2.7431   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4402   -3.3956    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1122   -1.3121   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7537   -4.0326    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9550    0.5280    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6208    0.8825   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8568   -1.6371   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9667   -3.3393    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9251   -3.0467    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2621   -0.2999   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5260   -1.2365    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4530   -2.2638    2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3274   -0.6413   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6779   -2.8535    2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4469   -0.7664    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1130   -0.4120   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6600   -2.3322   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8209   -1.2816   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4829    0.3842   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0062   -0.6231   -2.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0526    0.1746    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0913    1.2534   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2307    0.8342    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8391    1.7035   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2695    1.9130   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1004    2.4178    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0858   -0.2854    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8652    3.5644    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2080    3.6625   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5340    2.5526   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8949    3.0922    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8052    3.9905    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1982    4.9649   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1989    4.0598   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8521    4.3532    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5974    5.4732    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9283   -4.8454    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7247   -4.5053    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6865    0.8697    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2662    1.5016   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5762   -3.7697   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6789   -1.2498    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7460   -2.2662    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8549   -3.5739    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1284   -1.8437    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4908   -0.3599    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0179   -2.8782    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1103   -3.2218   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8186   -1.3863    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3926   -0.7722   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6722   -1.5184   -3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7030   -0.4137   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5844   -0.5395    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6682    1.4701   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7271    2.5935   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6091    2.7688   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8019    1.7159    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0758   -1.3028    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0836    0.0775    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6509   -0.3263    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4 37  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8 42  3  0  0  0  0
-  9 11  1  0  0  0  0
-  9 43  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 45  1  0  0  0  0
- 10 46  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 49  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 30  2  0  0  0  0
- 20 54  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 57  1  0  0  0  0
- 23 58  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 33  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 30  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 59  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 64  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 65  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 36  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 38  2  0  0  0  0
- 38 39  1  0  0  0  0
- 38 40  1  0  0  0  0
- 39 69  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 41 73  1  0  0  0  0
- 41 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830577
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-17
-37
-74
-7
-28
-18
-35
-66
-43
-30
-29
-16
-65
-24
-22
-64
-68
-31
-53
-58
-49
-45
-2
-48
-60
-55
-72
-57
-32
-73
-14
-76
-36
-78
-44
-51
-8
-50
-63
-11
-13
-9
-71
-38
-62
-33
-59
-34
-79
-20
-12
-52
-3
-42
-6
-67
-75
-41
-19
-25
-40
-77
-4
-23
-15
-10
-21
-56
-69
-39
-54
-27
-47
-61
-26
-5
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 0.37
-11 0.28
-12 0.28
-13 0.1
-14 0.1
-15 0.12
-16 -0.14
-17 0.1
-18 0.14
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.09
-22 -0.15
-23 0.28
-25 0.08
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.54
-32 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.14
-39 -0.15
-4 -0.36
-40 0.34
-41 0.28
-42 0.36
-5 -0.84
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-59 0.15
-6 -0.6
-60 0.15
-61 0.15
-62 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.55
-8 -0.56
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-6 1 5 9 10 11 12 rings
-6 13 19 20 25 29 30 rings
-6 14 15 16 22 26 28 rings
-6 17 21 24 27 32 34 rings
-6 33 35 36 37 38 39 rings
-7 6 7 14 15 17 21 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-181.2883
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.138
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18334004000822228338
-10951579 204 15051736343944447131
-11399510 152 15286455675774175538
-11456790 92 17460017510724499146
-11479125 193 18261104201798404880
-117089 54 10087382044650181176
-11828042 207 17555162916084495512
-12061779 8 18271801358851487684
-12559415 36 18270698522613802989
-131240 88 18261395581276227120
-1361 87 14260510339609766558
-13782708 43 10665241336810238531
-14394314 77 18410007779782443604
-14904525 67 17970614200387472229
-15131766 46 18411129272936282286
-15152005 1 9438865875773509120
-16992779 147 18187636995573898554
-16994733 274 18272085032482526142
-19301676 85 11023824002434140924
-19304671 126 18342465863752904172
-19309040 13 18339637949753572398
-19841028 212 9007063465524674676
-2026 5 9367341536158101417
-20691028 202 18116709811326928412
-22002106 203 9943538388812704532
-23522609 53 18273208678011813503
-23569914 152 11671237236800291467
-3525247 18 17980755262635525696
-3711267 37 18202283567875462369
-397830 11 17967255265479397643
-406291 66 8142093065253049516
-4112364 45 18409164385485875911
-4258327 124 18201711843921182831
-44426701 194 18334020509753855304
-50742298 180 16370998608016338156
-5874358 3 11674875619438893873
-6698420 124 18334015012427740282
-9555976 147 12180664072246315342
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.94
-31.79
-6.68
-2.74
-17.11
-6.33
-0.74
-52.35
--9.99
--14.29
--1.9
-3.38
--1.47
--5.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1802.589
-
-> <PUBCHEM_SHAPE_VOLUME>
-437.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985580.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985580.sdf
deleted file mode 100644
index 7c74540a4433558fa271b1e4064f3242858ffb30..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985580.sdf
+++ /dev/null
@@ -1,766 +0,0 @@
-49830746
-  -OEChem-10052115193D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-   -3.2963    3.1377    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9741    1.8071    1.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6408    1.5341    0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5969    4.1030   -0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2846   -1.6261    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5563    0.1634    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5481   -0.6690   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9416    1.0302    1.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.0356   -1.8602   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0834   -2.6011   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1279   -0.2147   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9399    2.0332    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4472   -2.3326    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6718   -2.1289   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -1.5707   -3.7925   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9274   -3.5182    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9910   -4.2468    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4576    2.1706    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7779    1.5410    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9230    2.1910   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4940    3.4400   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7800    3.4595   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2276    1.5614   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4472    0.2308    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7718   -0.4102    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8907    0.3390    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9079   -1.7666   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1133   -0.3103    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1745   -2.3219   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0711    0.8198   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3567   -0.4748    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4405    0.4077    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5174    0.7081   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1789   -1.8107    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9403   -2.6817   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8635   -0.5882   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6681    1.1741    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5591    2.3023    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8378   -4.3781   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5038    0.6014    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2548   -3.8737    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5870   -5.1699    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8173    0.5527    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3947    4.0215   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6328    4.0222   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0653    2.2488   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6145   -0.4671    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8515    1.3944    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0602   -2.3856   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0159    0.2277    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3343   -3.3755   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 38  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 29  2  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 34  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
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- 16 40  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  2  3  0  0  0
- 24 47  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830746
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-147
-344
-373
-36
-62
-261
-212
-345
-449
-232
-263
-276
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-82
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-90
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-40
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-142
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-79
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-20
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-220
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-347
-132
-312
-322
-75
-155
-172
-316
-300
-238
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-78
-472
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-127
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-254
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-330
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-131
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-237
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-83
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-239
-80
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-58
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-7
-361
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-448
-13
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-17
-18
-271
-119
-19
-113
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-248
-382
-67
-206
-414
-471
-379
-453
-260
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-421
-255
-415
-133
-455
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-329
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-76
-233
-444
-466
-320
-38
-174
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-48
-121
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-368
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-327
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-430
-434
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-192
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-126
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-64
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-383
-71
-279
-22
-350
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-50
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-32
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-65
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-324
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-201
-91
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-240
-270
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-24
-34
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-463
-154
-72
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-171
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-162
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-211
-152
-179
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-5
-230
-355
-470
-267
-377
-92
-6
-438
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-341
-23
-413
-386
-28
-412
-61
-465
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-163
-125
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-134
-445
-393
-351
-418
-27
-108
-450
-477
-326
-177
-2
-55
-145
-360
-457
-389
-153
-385
-51
-363
-409
-70
-313
-481
-45
-395
-85
-197
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-170
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-478
-29
-214
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-181
-110
-173
-33
-41
-81
-182
-400
-257
-84
-252
-318
-116
-96
-56
-296
-117
-166
-454
-160
-47
-138
-353
-297
-46
-398
-221
-384
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-425
-308
-482
-392
-404
-310
-227
-88
-3
-191
-208
-26
-286
-198
-437
-235
-143
-42
-216
-299
-306
-290
-8
-99
-264
-410
-315
-94
-130
-460
-14
-468
-424
-86
-109
-282
-364
-202
-277
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-112
-447
-129
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-284
-354
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-293
-433
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-295
-35
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-349
-159
-37
-100
-388
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-205
-115
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-144
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-180
-243
-10
-419
-333
-188
-63
-103
-69
-209
-89
-245
-474
-156
-462
-123
-311
-128
-371
-476
-356
-87
-226
-4
-137
-30
-262
-107
-335
-357
-475
-141
-102
-190
-416
-258
-244
-165
-25
-408
-111
-195
-105
-378
-185
-287
-59
-304
-456
-104
-213
-446
-266
-292
-352
-139
-54
-207
-120
-189
-74
-309
-114
-73
-98
-167
-222
-367
-391
-231
-161
-53
-317
-469
-473
-44
-331
-259
-275
-439
-9
-151
-249
-31
-106
-301
-150
-428
-68
-60
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-11 -0.15
-12 0.57
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.99
-20 -0.15
-21 0.03
-22 0.16
-23 0.16
-24 -0.18
-25 -0.18
-26 0.03
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.55
-30 0.16
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.36
-39 0.36
-4 -0.62
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-6 0.14
-7 -0.14
-8 0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 4 19 20 21 22 23 rings
-6 5 26 27 28 29 30 rings
-6 7 9 10 11 14 15 rings
-6 9 10 13 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.8056
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.773
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 18340775845276679731
-10319688 45 18335979779915098088
-11135609 12 18190738837332995040
-11211813 140 17971167289317456882
-11387372 6 18267309733941539694
-11443803 9 17346322536908747761
-11524674 6 17488737870183789708
-12422481 6 17775288249151563646
-12522641 33 17833259828076327677
-13947930 73 17678202527259178963
-14114207 22 17901940838762412445
-14279260 333 18115579341523006122
-14844126 61 17846488244945776877
-14866123 147 18411700963359173739
-15274700 242 17897714380410617066
-15439362 3 17398666801751583317
-16110190 28 18342179955758247500
-17492 89 18120376720215950611
-17627616 140 17901660475765947946
-17809404 112 17480552264245356493
-19311894 1 18335416889653421586
-19315092 285 15909927369829784534
-21315759 227 17827907748377470698
-229767 44 18341058414879187793
-3383291 50 18341891922514760139
-3737641 26 17544209627848450319
-445580 42 18410009965772635935
-463206 1 18408608058957242792
-484985 159 18335135431988240635
-5080951 261 17825081750687692860
-5486654 36 18335703892004244920
-613672 6 18192969699729510720
-6431902 208 18411131481288009098
-9953998 17 18059564773089957208
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-591.59
-14
-5.62
-1.58
-29.8
-0.01
-0.67
-7.3
--3.61
--3.05
--0.56
--2.4
-0.69
--0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1296.684
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985681.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985681.sdf
deleted file mode 100644
index 489e7af7012b7abf183d2201393ee804143aee87..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985681.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-49831011
-  -OEChem-10062121533D
-
- 38 41  0     1  0  0  0  0  0999 V2000
-   -4.3596    2.0499    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4257   -3.6863    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8802   -0.5229   -0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1358   -2.4257   -0.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0337    3.8611    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3927    0.7050    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.8843    0.6900   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7963    1.1948   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0105    0.1306    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5741    0.2827   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9166   -1.3870    0.9606 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.1376   -0.0292   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4708   -0.8527    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9635   -0.4748    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5399   -0.2217    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2538   -0.7228    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0891   -2.6654    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6507   -1.1432   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3059    0.8202    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6806   -0.5602   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3460    1.4339    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0265    0.7499   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7255    2.7736    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1008    0.1456    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7750    1.3199   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1643   -0.3314   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5144    2.2203   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1750    1.2267   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8022   -0.6679   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7457    0.7472   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1852   -1.6357    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1760   -0.1039    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8913   -0.9961    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4787   -3.0903   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7781    1.3379    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2630    2.4046    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2049   -1.0903   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8349    1.2354   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 23  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 31  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831011
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-11
-14
-6
-13
-2
-8
-4
-5
-12
-3
-16
-10
-9
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.68
-10 0.14
-11 0.35
-12 0.17
-13 0.17
-14 -0.14
-15 -0.15
-16 -0.15
-17 0.57
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.07
-22 -0.15
-23 0.48
-3 -0.62
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.4
-37 0.15
-38 0.15
-4 -0.55
-5 -0.56
-6 0.42
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-5 4 11 14 17 18 rings
-6 14 18 19 20 21 22 rings
-6 3 9 12 13 15 16 rings
-6 6 7 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.6104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.862
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18046098010000999046
-10319926 262 16877935040707933936
-10498660 4 18408884070234529237
-105312 117 18123472945661803348
-10928967 22 14979660152919127925
-11543360 7 18271800212353824911
-11595378 159 14707214305413198989
-11725454 13 18040427815287783098
-12403259 415 18263657306310400960
-12633257 1 16081364206459165924
-12730499 353 18335149669772873219
-12769317 202 18342170090065667368
-12892183 10 12179842831517374446
-13134695 92 17901079959728471874
-13224815 77 16950567619498092607
-13533116 47 9294994813516548845
-14556957 393 17475557922182845286
-14848178 96 18411138069198492816
-16752209 62 15697435491285577835
-1813 80 17411346412307174022
-18186145 218 18412267246275593398
-19862831 5 17418092096499634575
-21033648 29 17894911845129748292
-22122407 14 18054812606351790353
-22149856 69 15648468715975032469
-22907989 373 17403730542116749620
-23557571 272 17458928001553068827
-23559900 14 16951129443722163523
-238 59 18341611490787184862
-25 1 18411427198065023954
-341906 21 16008751273545127333
-474 4 18412820309013943312
-495365 180 18334006168731179706
-574716 61 17847061099199700013
-633830 44 18272939314430998669
-7399639 24 18189346817311128371
-7471813 234 17913767224332560498
-7808743 9 17169005524255858628
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.65
-9.32
-3.1
-1.7
-3.77
-0.12
-0.17
-7.56
-2.1
--3.95
--0.47
-1.35
-0.14
-1.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-994.762
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985723.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985723.sdf
deleted file mode 100644
index c1ef3fcdd1dac811f5cc48bd7b276f28a51a5d11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985723.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-49830295
-  -OEChem-10052115193D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    0.4954   -4.7898   -1.0527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6928   -0.5217    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2185    1.9776   -1.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5632   -2.5148   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0603   -0.2311    1.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8099    1.7291    0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2127    1.3928    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7594    0.8566    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9052    1.2662   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1749    2.8698    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0531    0.6108    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5087   -1.2272   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8638   -1.2524    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1105   -0.6038    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3330   -0.5567    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7025    0.5446   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9165    0.7500    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9683   -1.0592    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8484   -2.5787   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3802   -3.1587   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3528    1.4474   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2424    2.4810   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4219    2.5682   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3403    0.9511    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1599    1.4863   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9290    1.6556   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9990    0.2139   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7886    2.9609    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1768    3.3134    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5293    3.4757    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5900    0.6422    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0588    1.0373    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1707   -0.4413    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5424   -1.0312   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2272    2.9791   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7336    1.8498   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3027    0.4749    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9061   -1.8962    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7673   -3.1464   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8506   -0.3283    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4230    1.3519   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0165    3.2031   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1271    3.3679   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830295
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-116
-124
-72
-125
-28
-47
-60
-126
-91
-113
-117
-51
-14
-90
-112
-76
-105
-82
-77
-129
-2
-97
-128
-102
-104
-93
-19
-65
-111
-12
-114
-120
-74
-108
-15
-122
-61
-57
-43
-118
-86
-10
-110
-106
-107
-35
-31
-70
-38
-20
-53
-127
-123
-40
-42
-50
-33
-9
-130
-64
-44
-94
-49
-56
-121
-68
-119
-101
-83
-81
-78
-80
-34
-87
-75
-99
-11
-85
-6
-115
-54
-23
-52
-32
-13
-59
-88
-39
-69
-36
-67
-96
-79
-71
-63
-45
-30
-89
-95
-92
-58
-24
-27
-17
-100
-5
-22
-62
-26
-37
-109
-73
-84
-46
-18
-25
-8
-16
-41
-29
-55
-21
-98
-48
-7
-66
-1
-103
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-12 0.41
-13 0.05
-14 -0.05
-15 -0.15
-17 0.11
-18 -0.3
-19 -0.15
-2 -0.87
-20 0.49
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.99
-34 0.4
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 2 4 12 cation
-3 7 10 11 hydrophobe
-5 5 14 16 17 18 rings
-6 4 12 13 15 19 20 rings
-6 6 16 17 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599700000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3701
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18271542982066476547
-10319926 262 17822572707559001426
-105312 117 18341893034794374908
-10670039 82 18189065338181784412
-11595378 159 16008752368498284276
-12173636 292 18267860760664768662
-12403259 118 18114174263639217128
-12403259 415 18410865330047598978
-12422481 6 17749385927953920460
-12549972 3 17389969776196176859
-12596602 18 15864074316163053233
-12769317 202 18272079457694045488
-12788726 201 17976525436701821762
-12892183 10 17676204697382711274
-12978246 48 18261395580627724652
-13134695 92 17620470212458475511
-13544653 18 8358262553242572082
-13590594 115 16973372366398978849
-14251764 30 13829267568291071269
-14341114 328 16950565514626955608
-14468879 13 18261114050010819273
-14508225 48 17263830876931629206
-14932701 244 17056083545094237597
-14950920 106 16878213273163781744
-16988056 13 17689706468359916460
-17980427 23 17676492778430385087
-20645477 56 18270125746175433586
-21033648 29 18341325673920636016
-21120745 212 17472992073526538246
-21302155 148 18187649158415314012
-23559900 14 18124310510890808347
-27216 239 18333446573521659313
-3057174 1 18202566150832747438
-312425 83 15051745174513180128
-314173 85 10953731210120781282
-3298306 158 18412543193560789876
-3729539 64 17983607163916364614
-5104073 3 18116440245962188385
-621550 34 18337965510751888171
-633830 44 17489320675913230664
-7064713 232 18333448750796389060
-7399639 24 18409740556076712195
-7808743 9 18119819251300506796
-9862522 239 18335131033519067316
-9925002 15 17617103946009026031
-9981440 41 18411127026937412467
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.29
-10.61
-4.5
-1.4
-5.1
-4.93
-0.09
--11.91
--1.4
-0.45
-1.99
-0.29
--0.48
-1.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-964.634
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1985888.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1985888.sdf
deleted file mode 100644
index ef51f85bc2c3f8d60406e968886357e36554acdd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1985888.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-11546373
-  -OEChem-10052115193D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -8.3982   -0.8965    1.4457 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3194    0.4145   -0.0237 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1676    1.2640    1.6210 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8469   -0.1665   -1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2573    1.2990   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3637    2.2836    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3478   -1.1051   -0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9907    2.2278    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0569   -0.4359    0.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3228   -0.1903    0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3367    0.2412    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5130   -0.8913    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6987    0.0563   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0875   -0.7750    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1971    1.6346    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1303   -2.1267   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5318   -0.8388    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2525   -0.5979   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3229   -0.5496    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5103   -2.1704   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1524   -0.7262    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8729   -0.4854   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6574    1.6261   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5815   -0.0168   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0591   -0.2542   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9653    0.1953   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7247    0.0229    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6441    0.1111   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0453    0.3255   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8847    0.2835   -2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2067    0.2411    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5546   -3.0474   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1637   -0.9753    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6657   -0.5450   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0043   -3.1261   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7374   -0.7775    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3000   -0.3501   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7723    2.3035   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9836    2.1116    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2411    0.7185   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9122    3.2343    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1095    1.7313    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3826   -0.4916    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6634   -0.0783    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3452   -0.2779    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7962    0.0894   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0012    0.4607   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9482    0.3851   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 13  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11546373
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-18
-12
-19
-16
-3
-14
-9
-17
-15
-4
-20
-10
-5
-11
-8
-6
-1
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 -0.55
-13 0.11
-15 0.37
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.34
-20 0.16
-21 -0.15
-22 -0.15
-23 0.26
-24 0.12
-25 0.69
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-41 0.4
-42 0.4
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-5 0.31
-6 -0.71
-7 -0.57
-8 -0.88
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 8 donor
-1 9 donor
-3 5 7 13 cation
-3 6 8 15 cation
-5 5 6 11 13 15 rings
-6 14 17 18 19 21 22 rings
-6 24 26 27 28 29 30 rings
-6 7 11 12 13 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-00B02F0500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.0058
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.91
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16950561099136421969
-10050765 1 15552730054148826463
-10299344 5 17704069590737991783
-10411042 1 18051412865571397782
-106641 1 14851603306676853316
-11136131 41 15213285388880221923
-11181472 205 17560531594357910761
-11315181 36 18413107265576757387
-11646440 116 17676209065238168925
-11719270 70 14923941232639218218
-12082328 90 18272932722521382127
-12089408 11 17346596369993750823
-12730499 353 17968091993785644754
-12741549 16 11959729336287203842
-13560911 43 14273460266959269127
-13617811 41 15267348422741443448
-14251764 18 17275101717888976103
-14294032 229 15357691981296717471
-14461889 52 16008751294914579593
-14933364 13 18408602560892526165
-150020 25 18040432175143506685
-15183329 4 15339122346726329331
-15276724 80 18273210880855399700
-15419008 47 17749102288408976533
-15510794 2 17967255295364541402
-1577012 14 17704067408525301583
-15840311 113 18409733971791172604
-18608769 82 17167861980596879295
-20157964 124 18411418406715284110
-20554085 129 16588020213058694752
-20771845 140 14634857679316637888
-20771845 171 17275116016114537422
-21033648 29 17896313791923479120
-21130935 74 16226598581771588363
-21521721 280 18410011043893836490
-221357 26 18409725141560198004
-22149856 69 16226609559702884109
-22224240 67 16588023519603406531
-22956985 138 14347729988577810096
-23522609 53 17274279321276628009
-23576562 1 16700880781792044756
-24771293 8 17241045539430344782
-249057 3 18413106169927976718
-255183 451 17558280830771457622
-2747138 104 17458348524686824789
-3004659 81 15841546405584027186
-3092352 35 17988923375250107127
-335352 9 15841546371857226253
-3383291 50 16515692156588070937
-34797466 226 18410011018593427142
-397830 11 17969231194736366995
-4073 2 18260551168756444674
-4093350 32 18412544297657723926
-4325135 7 17561366179491684501
-5109719 28 17095814290479749404
-5283156 175 17418376870343609414
-5758199 1 17458344130824290411
-58902169 19 17774716554265348316
-59682541 35 16370727053875692085
-67123 10 18412545423308303419
-9663363 56 16443065007728180651
-9689198 14 18260828181382745695
-9953998 17 17894635860270793699
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-580.39
-30.61
-1.66
-1.4
-32.36
-0.31
-0.17
-7.6
--0.97
--4.79
--0.13
-2.77
--0.03
-0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1290.325
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986139.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986139.sdf
deleted file mode 100644
index 4c6b23515084f5dbee6f5ebb3d66a44842d607f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986139.sdf
+++ /dev/null
@@ -1,215 +0,0 @@
-15745956
-  -OEChem-10062121533D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -1.4030   -2.9505    0.2359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3543    0.0619   -0.0185 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6387   -0.5580    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2510    1.6259   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6309    2.0873   -0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7854   -0.1921    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4762    0.2990   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7981    0.7549   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0286   -0.3220    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3287   -1.5111    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7067   -1.5160    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8942   -1.2817   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5395    0.8713    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3304    2.4296   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2694   -1.0483   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9146    1.1047    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7796    0.1450    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3998   -1.5434   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3697   -2.3676    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5094   -2.2154   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9063    1.6265    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1225    3.4904   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9430   -1.7956   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3132    2.0297    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8505    0.3258   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  8  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15745956
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.12
-10 0.12
-11 -0.11
-12 -0.15
-13 -0.15
-14 0.47
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.4
-19 0.15
-2 -0.08
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.6
-4 -0.62
-5 -0.57
-7 0.41
-8 0.3
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 cation
-1 3 donor
-1 5 acceptor
-3 4 5 14 cation
-5 2 6 8 10 11 rings
-6 4 5 6 7 8 14 rings
-6 9 12 13 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00F043A400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.7866
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.601
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18130500916115843368
-10608611 8 18341609309212797856
-10616163 171 18410857685238349446
-11132069 177 18410007766733237905
-11615757 297 17132116861788453026
-12173636 292 18264766571534879269
-12236239 1 17312821572048948330
-12500047 106 18336824187126524316
-13140716 1 18120945159601728451
-14115302 16 18040722514611086487
-14790565 3 18338805494659923361
-15042514 8 18335708303432238259
-15196674 1 18411699902238169450
-15219456 202 18272650134525409212
-15375358 24 18342175583091254070
-17804303 29 18341052994677861257
-17834074 16 18413389834799567538
-1813 80 17603586369525992805
-19141452 34 18201441428173918679
-200 152 17418089914497901711
-20510252 161 18342458097639896241
-20645477 56 18409168787890390821
-20645477 70 17346323648809359766
-21029758 11 18342170103245623817
-21079973 296 18410574028401882562
-21267235 1 18409176527453165211
-221490 88 18413395337074673370
-2297311 6 18340219543425918686
-23175994 123 17203332195433315264
-23402539 116 18413100680574410247
-23557571 272 18271535234230551292
-23559900 14 18340484478863477766
-2871803 45 18409162208084960886
-4028521 119 18334006168899783589
-4214541 1 18411419467007638728
-43471831 8 18188770527057604947
-474 4 16879081922047073148
-5104073 3 18341330007526190266
-69090 78 18342173366946112583
-77779 3 18413109446475898052
-81228 2 18334304166547331089
-8809292 202 18410577300966690426
-9709674 26 18341899571566346598
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-340.63
-8.93
-2.48
-0.69
-5.82
-0.32
--0.01
-0.8
-0.07
--1.71
-0.01
-0.18
-0.02
-0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-730.062
-
-> <PUBCHEM_SHAPE_VOLUME>
-190.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986143.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986143.sdf
deleted file mode 100644
index 5ef1a3c2b30a5b26654a0a9a5a998fa717da76f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986143.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-49830500
-  -OEChem-10052115193D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-   -3.8739    4.2608   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2647    0.8565    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8375    0.4666    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2670   -0.5750   -0.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2627    0.6601    0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7308    1.8753   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0064   -0.6166   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3816    3.2091    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9505    0.5838    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1868   -1.5940    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5116   -0.8148   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4827    0.3815    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8724   -2.7696    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1973   -1.9903   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1743    0.0012    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3680   -0.0778    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9432    0.6508   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3775   -2.9676   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7137   -0.2679    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2890    0.4607   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5701   -0.1956   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3101   -1.1717    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1770    0.5909   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6428   -1.3202    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5159    0.3636   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4776    0.8828    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8225    1.8565   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3132    1.8584   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5141    0.1783   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2983    3.3267    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8435    3.2945    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7964   -1.4527    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3744   -0.0858   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0121   -3.5309    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5871   -2.1470   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0276   -0.2911    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2932    1.0339   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9102   -3.8835   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3715   -0.5999    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5977    0.6618   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6393    5.0969   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8927   -1.8377    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6675    1.3878   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2620   -2.0719    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0381    0.9547   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830500
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-30
-16
-23
-9
-15
-34
-18
-24
-19
-35
-17
-21
-26
-28
-13
-20
-29
-25
-32
-14
-5
-2
-31
-12
-7
-11
-27
-8
-22
-6
-33
-10
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.68
-10 -0.15
-11 -0.15
-12 0.09
-13 -0.15
-14 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-29 0.37
-3 -0.73
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 0.44
-7 -0.14
-8 0.28
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 12 15 16 17 19 20 rings
-6 4 21 22 23 24 25 rings
-6 7 10 11 13 14 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6400000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.8014
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18260552229871062780
-10763959 59 13695870333705692278
-11056379 131 18410289207962152809
-11101153 10 18261681492247584748
-11135609 201 10882218940345619791
-11545043 162 18060695083084063840
-11796584 16 18127690440100087802
-11809386 21 18411131416394040483
-12166972 35 18340492257044378780
-12788726 201 18262786399260885545
-13540713 4 17916562337435772689
-13631057 29 18343020003958514363
-13673619 4 17988645250505694491
-13690498 29 18412259558495013325
-13782708 43 18131068242989514694
-14294032 229 18265893554760599181
-14849402 71 12462986888871478082
-14950920 106 14836122225665282147
-15183329 4 17530960276911851834
-15250474 111 18115012009790125058
-15876981 60 18260836981497183085
-16990350 14 16829532038919569937
-16992828 155 17243010155724203053
-17780758 139 15913335710437942947
-17844677 252 18272087214674176080
-18643901 69 18202005443421433679
-18927931 339 18343303682559299351
-20281389 69 10809338953731261830
-20505436 4 17824544063663173025
-21054139 6 18335419071834177362
-21130935 74 10375865248505060524
-21150785 3 18187931724666405086
-21623969 137 16487260980300571590
-2303208 19 17704069603707302666
-23081809 10 17895197675967785112
-23402539 116 18260270715965625636
-23522609 53 17486524707985797920
-23559900 14 18264199387171010641
-24771293 8 17967535697332898156
-2838139 119 13190331409339392878
-3610482 184 17896341154379608196
-3663271 9 10447919560818091782
-3737641 26 15912786998031842702
-4015057 19 17604161427288023028
-4169191 19 16371590197117294052
-484985 159 17203327802383449459
-497634 4 18040712563293109861
-531348 171 18337111137944009194
-59755656 520 16298394530813323465
-6700243 42 17771380596957755780
-7495541 125 17775566481148449152
-8863177 126 17559951198395526094
-999808 66 16845300440600349750
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-492.79
-17.86
-2.98
-1.56
-19.89
-2.14
-0.29
--9.18
--6.97
--7.87
--0.64
--0.09
--0.1
--0.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1063.437
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986177.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986177.sdf
deleted file mode 100644
index 073e62ad5a9f0c26baaf219b1efb1b5fb2e16913..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986177.sdf
+++ /dev/null
@@ -1,530 +0,0 @@
-49831018
-  -OEChem-10052115193D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -8.0868   -1.2989   -1.1461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.1062    4.0309   -1.4447 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7551   -2.1191    0.2697 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7009    0.4916    1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2714    0.6923    0.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5659    2.3885    0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3205   -0.3094   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5606    2.1848   -0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4863   -2.6519   -0.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4776    0.8610   -0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8368    2.9858    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8612    1.9852    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6751    3.2011    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0034   -0.4334    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3927   -1.6721    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1569   -2.7595   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6115    4.1509   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3244    2.7356   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3765   -3.9491   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0581   -3.7409   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9755   -1.4142   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4205   -0.1152   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2055    1.1066    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6456   -0.2143   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1245   -0.9786    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5747   -1.1768   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0536   -1.9408    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2786   -2.0402    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3324    3.9468    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4473    2.6416    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6923    1.9259    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2660    2.3440   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2859    0.5531    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3511    4.8861   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7629   -4.9118   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2573   -4.4668   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0861    2.6125   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0336   -1.2887   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7640    1.4533   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8754    0.4597   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2006   -0.9663    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8243   -2.6137    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9929   -2.7949    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831018
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-186
-68
-54
-274
-59
-153
-193
-35
-17
-275
-83
-171
-173
-225
-53
-75
-112
-47
-105
-178
-156
-236
-56
-138
-107
-45
-213
-260
-212
-32
-133
-234
-116
-110
-46
-246
-237
-209
-97
-16
-18
-120
-118
-162
-219
-206
-250
-226
-185
-220
-172
-232
-20
-202
-102
-227
-60
-25
-228
-100
-144
-180
-160
-262
-266
-141
-77
-150
-251
-271
-235
-117
-27
-81
-204
-207
-99
-119
-123
-131
-39
-175
-243
-182
-233
-161
-10
-48
-222
-190
-241
-82
-159
-124
-26
-164
-91
-134
-87
-238
-158
-163
-136
-223
-187
-192
-137
-22
-14
-12
-149
-221
-252
-106
-166
-264
-38
-257
-93
-253
-208
-92
-201
-194
-34
-11
-2
-210
-183
-148
-114
-24
-143
-256
-101
-176
-6
-135
-121
-113
-139
-258
-28
-198
-64
-58
-69
-167
-179
-30
-155
-4
-98
-88
-269
-142
-145
-259
-111
-13
-248
-147
-229
-94
-195
-7
-74
-43
-265
-240
-66
-9
-169
-272
-5
-177
-165
-218
-247
-132
-255
-254
-37
-55
-242
-125
-200
-73
-189
-122
-78
-249
-267
-33
-174
-127
-67
-126
-154
-23
-263
-89
-151
-95
-109
-103
-191
-205
-36
-130
-270
-146
-65
-79
-197
-215
-19
-50
-96
-62
-217
-196
-140
-230
-224
-231
-42
-8
-211
-41
-188
-108
-72
-184
-203
-181
-268
-21
-104
-3
-86
-170
-85
-199
-76
-84
-239
-63
-90
-115
-29
-168
-128
-52
-273
-71
-31
-44
-214
-49
-40
-80
-15
-51
-244
-152
-216
-70
-245
-129
-261
-157
-61
-57
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.55
-11 0.18
-12 0.37
-13 0.05
-14 0.41
-15 0.04
-16 0.26
-17 -0.11
-18 0.44
-19 -0.15
-2 -0.08
-20 -0.11
-21 0.47
-22 0.12
-23 0.69
-24 -0.15
-25 -0.15
-26 0.18
-27 -0.15
-28 -0.15
-3 -0.08
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.87
-6 -0.57
-7 -0.62
-8 -0.49
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 5 donor
-1 8 donor
-3 5 7 14 cation
-3 7 9 21 cation
-5 2 6 13 17 18 rings
-5 3 15 16 19 20 rings
-6 22 24 25 26 27 28 rings
-6 7 9 14 15 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.5256
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10316853 100 18336264655946264002
-10864689 126 18260542299849360443
-117089 54 18269562641487768974
-11828532 37 17749676297950514891
-12107183 9 18199480861777292185
-12202916 173 18115296886796996746
-13402501 40 18335139812606566626
-13533116 47 18201156667362740545
-1361 2 18339076098477678915
-13989917 61 18339080522727237791
-14725015 67 18262223453111886514
-15145343 12 18269575887600075823
-15419008 42 18044345345743888373
-15803439 3 16885864903520535580
-15927050 60 17835808873536929252
-17852330 134 18268122329564770077
-19315092 285 17918276458635225089
-1979834 28 18267577086417058208
-20775530 9 18263370179019773776
-21133410 38 17843112873182445991
-21307412 95 18193270785116133989
-21682296 61 18411702102042127277
-23524908 199 18339625804054661509
-23559900 14 18334573594794767721
-3421961 26 18411699910849690369
-404807 14 18052825745842927755
-437795 96 18118690048279380099
-4435113 14 17533801526648118779
-46194498 28 17968089888682211149
-5309563 4 18411700946126381460
-86090 222 18408882966670482426
-9555976 147 17131283359561613785
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.04
-17.32
-5.93
-1.12
-27.66
-2.62
--0.06
--16.07
-2.07
--7.66
-1.23
-0.67
-0.34
-2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1158.689
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986186.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986186.sdf
deleted file mode 100644
index 39462aadb33c8861c7be691d319b41ae49d34876..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986186.sdf
+++ /dev/null
@@ -1,357 +0,0 @@
-9881974
-  -OEChem-10052115193D
-
- 39 40  0     1  0  0  0  0  0999 V2000
-    0.9736   -3.5987    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8665   -2.6632   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1299   -0.6027    0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9958    0.4266   -0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0270    1.2797    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9186    1.0824   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4088    0.8229    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.2527    2.5844   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8015    0.4503    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3002    0.4216   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9004    1.4062    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9313   -1.0924   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3295   -0.6755   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5277   -2.4947    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8461   -2.0423   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3595    0.7157   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0496    1.6133   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9831    0.0957    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3755    1.8601   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3120    0.4107    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8414    1.2986   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6131    3.0857   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1168    3.0849    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2941    2.7436   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6944   -0.6356    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5947    0.8786    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8618    0.6421    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6735    0.8035   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1917   -0.6678   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3439    0.6333   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9032   -1.2206    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0953    2.4805    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3629    0.9211    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8186    1.2773    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5028    1.2707   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5824    2.1103   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4743   -0.5951    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9675    2.5537   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8521   -0.0390    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9881974
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-95
-81
-17
-87
-24
-57
-79
-107
-14
-80
-66
-25
-97
-93
-74
-94
-55
-61
-50
-83
-98
-110
-11
-29
-30
-85
-21
-82
-103
-101
-71
-77
-105
-100
-58
-70
-84
-114
-65
-10
-43
-62
-102
-76
-99
-22
-75
-73
-47
-108
-63
-112
-9
-19
-96
-26
-68
-67
-12
-89
-46
-104
-23
-45
-20
-59
-27
-48
-18
-28
-52
-113
-86
-39
-49
-109
-16
-72
-31
-111
-34
-36
-32
-41
-56
-88
-37
-15
-106
-91
-92
-90
-64
-53
-40
-78
-5
-54
-38
-42
-51
-33
-44
-7
-60
-8
-35
-4
-3
-6
-69
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.57
-12 0.03
-13 0.03
-14 0.64
-15 0.64
-16 0.1
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.57
-20 0.16
-3 -0.87
-31 0.4
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-5 -0.62
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 12 13 14 15 rings
-4 6 8 9 10 hydrophobe
-6 5 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-0096C97600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.667
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18411426106726742305
-10498660 4 18410570699633851901
-10681291 71 18411143536469729941
-12173636 292 18265328589685800894
-12363563 72 9439405756586359380
-12390115 104 18269008633413079752
-12403259 118 17749104508585015717
-12592029 89 18335706005323496154
-12596602 18 15357707404740360297
-12788726 201 17907567378753298390
-12895836 83 18044114530022316204
-13544653 18 11097854107488730412
-13583140 156 16661187200816496085
-14123255 52 18410009935755194828
-15342168 16 18411702054607940429
-17134986 127 18410009927513218622
-17834072 32 18409731806732399348
-1798214 55 18411135831425222284
-1813 80 10809343295679109739
-18186145 218 18202846560641256384
-18222031 100 11169917182079215856
-18785283 64 18262798458938656946
-19784866 170 18187654578636972445
-19784866 9 18338792308824611434
-20261772 1 18187085091564206092
-204376 136 18410856564230155981
-20510252 161 18125441062310191642
-20600515 1 16893939763673731938
-20645477 56 18339646762640788960
-21524375 3 18343860030567705222
-23227448 37 18339644571690627197
-23557571 272 17983024633243768468
-23558518 356 17976251662505558928
-23559900 14 17974000644623990835
-25 1 18202566172401794490
-25147074 1 18268688598257526151
-283562 15 18122897900600662351
-350125 39 18196092368318002577
-3729539 64 18052281521873265966
-458136 41 18339366270889816239
-474 4 18412823564731087345
-5104073 3 18263070189035123664
-633830 44 18131075913168122236
-6442390 28 18337117855310166523
-7226269 152 18059566997745996568
-7808743 9 18191870230904299260
-81228 2 17762884863877676395
-81539 233 18334857169208801619
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-384.91
-9.91
-3.03
-1.1
-0.23
-2.54
-0.07
--8.09
-0.23
--0.15
--0.28
--0.26
--0.37
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-811.842
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986263.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986263.sdf
deleted file mode 100644
index c6f0bcd38acc417f26e56a94511c03f6d4a84465..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986263.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-11210054
-  -OEChem-10052115193D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    2.4824    0.6087   -1.8859 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4898   -1.0925   -2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2543   -3.1840    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6156   -0.6708    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4184    1.2435   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7282    1.6031    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2911    3.4370    0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6203    0.0985    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9292    0.8361   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4917   -1.5468    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7173   -0.5437   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8309    1.7642   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4053    0.0437    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9103   -2.9401    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0838    3.1030    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4144    2.1202    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2387    0.3113   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0229    3.8970    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4850   -0.8109    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5006    0.1471   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9909   -2.0914    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0066   -1.1333   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2517   -2.2526   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9739   -2.9474    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4472   -1.6161    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7132   -1.1212    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5561    0.6602    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2841    0.4174    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1924   -0.9762    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5940   -3.5889    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9484   -2.9341    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7469   -3.3868   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0851    3.5158    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4335    2.3325    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0827    4.9572    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5358   -0.6602    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0988    1.0108   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9881   -1.2591   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6510   -3.2475   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0589   -2.4400    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3052   -2.4207    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5222   -3.9260    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 21  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11210054
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-75
-32
-41
-112
-69
-2
-135
-95
-62
-67
-65
-106
-33
-58
-84
-9
-25
-53
-70
-8
-87
-46
-134
-105
-29
-60
-12
-133
-109
-73
-24
-37
-113
-18
-66
-111
-28
-107
-85
-61
-34
-83
-104
-96
-17
-22
-49
-59
-7
-13
-19
-21
-116
-121
-42
-26
-81
-5
-64
-38
-35
-78
-63
-72
-88
-6
-31
-99
-14
-51
-102
-122
-23
-10
-55
-76
-43
-128
-15
-110
-124
-74
-20
-125
-16
-3
-98
-89
-47
-123
-57
-39
-91
-27
-80
-30
-114
-126
-50
-68
-11
-108
-36
-4
-92
-56
-97
-117
-119
-130
-54
-77
-129
-93
-132
-136
-86
-40
-52
-100
-101
-131
-120
-90
-44
-82
-103
-48
-118
-115
-79
-94
-127
-71
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.24
-10 0.3
-11 0.77
-12 0.34
-13 0.14
-15 -0.15
-16 0.72
-17 0.1
-18 0.16
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.08
-22 -0.15
-23 -0.15
-24 0.28
-3 -0.36
-33 0.15
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.47
-5 -0.62
-6 -0.6
-7 -0.62
-8 -0.03
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-4 5 6 7 16 cation
-5 1 4 8 9 11 rings
-6 17 19 20 21 22 23 rings
-6 5 7 12 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AB0D4600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18265628743476158371
-12363563 72 18271814548527371861
-12553582 1 18338530697734040915
-12633257 1 18342188773452414501
-12788726 201 18338528430139033956
-13533116 47 17984425411178555923
-14251757 5 18335150781784118638
-14866123 147 18197497325515003889
-14931854 50 18333450936818607471
-15342168 16 9978703531609817124
-15352361 1 18411694396179857771
-16752209 62 18261949652993852201
-17492 89 18052250993129739183
-20403669 9 18343021094811519039
-20600515 1 18270669883661188297
-20645477 70 18053098712378271941
-20775438 99 17477453853538168871
-20832881 197 18409163325446150049
-23184049 29 18410854403703915777
-23559900 14 18269269230712175969
-3004659 81 18040710351432775306
-314173 41 18338803432526202597
-338550 245 18045787788449376063
-3680242 22 18409736136491723243
-4280585 95 18409166640960832260
-463206 1 18335137583513668115
-602551 16 18197213655672458616
-7970288 3 18411412904176979855
-9709674 26 18051129491332087487
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-466.1
-9.51
-4.38
-1.42
-2.25
-1.72
-0.36
--7.73
-2.47
-0.74
--1.36
--1.86
--0.34
--0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-986.318
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986265.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986265.sdf
deleted file mode 100644
index 4a5ffe1cbaf17081861cd03b7f452f0639f5ce01..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986265.sdf
+++ /dev/null
@@ -1,529 +0,0 @@
-49830724
-  -OEChem-10052115193D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    2.5863    3.0793   -1.4076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0371    0.2879    0.0086 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9172    0.6468    1.8376 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5665    1.8874    0.0936 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5298   -1.8604   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6065   -1.4744    1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4528    0.1795   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8775    0.7928   -0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5801   -0.4389   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2944    0.9913   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0815   -0.6684   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9987    1.2832    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5978   -1.2942    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5571    1.0157    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8413    1.7799   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9284   -0.0291    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4969    1.4992   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5838   -0.3095    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1318    0.4547   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0240   -0.8995    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4444   -1.0823   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4206   -0.1881    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7491   -0.3590    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7966   -2.1476   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1014   -1.4243   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1251   -2.3188   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7934    0.5967    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8082   -0.4514   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8088    1.7775   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4836    1.1537    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8553   -1.0975    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5805   -1.2750   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2629    0.8706    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1429    2.3650    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4707   -0.6340    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1733   -2.4034   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0703    2.0889   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1613   -1.1316    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4783   -1.8315    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0068   -0.6939    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1478    0.6435    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0475   -2.8515   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1302   -1.5754   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3992   -3.1480   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830724
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-127
-213
-185
-138
-51
-124
-146
-158
-125
-212
-39
-226
-223
-133
-110
-53
-247
-216
-42
-140
-175
-169
-188
-106
-47
-41
-210
-72
-136
-170
-150
-144
-206
-167
-123
-55
-246
-139
-77
-129
-221
-121
-255
-48
-73
-135
-11
-88
-249
-176
-186
-16
-31
-99
-66
-217
-189
-214
-245
-108
-181
-241
-58
-44
-224
-49
-222
-191
-159
-36
-130
-95
-45
-243
-50
-153
-96
-244
-248
-111
-4
-179
-201
-168
-164
-236
-134
-83
-76
-79
-233
-70
-147
-43
-131
-205
-218
-190
-81
-220
-78
-202
-194
-98
-132
-196
-126
-251
-61
-200
-37
-28
-184
-152
-143
-203
-15
-101
-151
-94
-227
-211
-8
-166
-46
-26
-102
-67
-119
-235
-162
-115
-3
-149
-209
-86
-172
-225
-117
-82
-145
-198
-57
-107
-33
-161
-54
-207
-116
-84
-157
-25
-105
-193
-114
-219
-2
-187
-156
-120
-204
-180
-142
-12
-182
-208
-148
-56
-183
-178
-80
-197
-154
-17
-109
-14
-7
-155
-165
-93
-29
-253
-252
-128
-250
-85
-75
-229
-215
-89
-59
-237
-40
-118
-87
-68
-160
-19
-30
-103
-192
-238
-34
-232
-113
-9
-173
-104
-174
-231
-32
-10
-239
-163
-199
-100
-254
-64
-52
-122
-171
-141
-242
-60
-90
-5
-97
-137
-20
-195
-27
-62
-69
-65
-35
-13
-74
-230
-71
-112
-21
-92
-228
-18
-24
-91
-240
-22
-177
-234
-23
-63
-38
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.21
-11 0.21
-12 0.41
-13 0.67
-14 -0.14
-15 0.18
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.34
-20 0.42
-21 -0.14
-22 -0.15
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 1.16
-3 -0.34
-35 0.15
-36 0.5
-37 0.15
-38 0.15
-4 -0.34
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.65
-6 -0.57
-7 -0.36
-8 -0.69
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-3 5 6 13 anion
-4 8 9 10 11 rings
-6 14 15 16 17 18 19 rings
-6 21 22 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.0824
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14620791618234758850
-100830 39 18342177718175784257
-10299344 5 18409166614884910866
-10674148 151 18259703389735773496
-11273773 118 17095796617343097229
-11315181 36 17060344067369734515
-11331351 85 18408041814231935541
-11719270 70 17060344028556884174
-11796584 16 17703514384384083478
-11973863 73 17823126835865614720
-11991303 11 15864077610935856466
-12236239 1 18341613771557146313
-12592606 108 18408603686411743799
-13885169 127 18202282485242756417
-13914758 101 18131637772500160609
-14216079 64 18409166585316070470
-14251752 14 18131351921178498441
-14347424 109 18059570322145661376
-14856354 85 15719398347967466451
-15021287 119 18187090563822273413
-15183329 4 18187355541270099427
-15475509 8 18187367627656165124
-1577012 14 18339365282873388565
-18335252 98 12179843883626197169
-18643901 69 18334017147432492854
-20105231 36 17313109648395967355
-21130935 74 18270397321105106730
-21267235 1 18040437698271346397
-21315763 28 18341048618644042439
-21792961 116 16008738096548578808
-22224240 67 11815895652650448756
-23035841 295 18409164419935011626
-23081809 10 18340490092064064989
-23522609 53 18193021359016860005
-23559900 14 18264201594256556904
-23569917 315 18337676433868517775
-23569943 247 18261384491264877298
-24180151 214 11819270032129909220
-24771293 8 18118675750728909356
-28498 318 18411982438578308446
-3004659 81 18412259566568022346
-3103668 31 17969214551601919996
-3146122 72 16661508341277358028
-34797466 226 13840269174116500746
-4073 2 18263646328142416754
-4258327 124 11527369572369325426
-4339292 15 15769480042240941359
-444769 64 18408608059025944523
-5080951 261 14764058030763287719
-5219985 9 18334293159290138252
-5381727 24 18272653455569389659
-559249 180 18201438108190598823
-59755656 215 18202570553141933703
-59755656 520 17676205805985693499
-6126387 218 18202278096440210522
-9689198 14 13840265888308458374
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.11
-25.07
-2.33
-1.13
-3.09
-0.54
-0.09
--9.18
-2
-1.07
--0.91
--0.3
-0.03
--2.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1091.05
-
-> <PUBCHEM_SHAPE_VOLUME>
-288.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986328.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986328.sdf
deleted file mode 100644
index 9028e531f2a1fb9ac59e4f8570a1287bdd51a4ae..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986328.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-4323109
-  -OEChem-10052115193D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    3.6225   -1.5247   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9974    1.2712   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4455   -1.5311   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2187   -0.8437   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1279    1.7800    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3020    0.7242   -0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2411   -0.5523    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6476    0.1839   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1872    1.5125   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5300   -0.5551    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9781    0.7383    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9356    0.9915   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0171   -0.0560   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1134    2.5522   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4817    2.3013   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3921   -1.7076    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3673    1.1061    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2499   -2.9904    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2281    1.3344    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9463   -0.5296   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4758   -3.6431    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4740    1.6626    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2773   -2.7091   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2815    1.6106   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0617   -1.7567    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8413    0.6305    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3277   -1.0956   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7709    3.5846   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1759    3.1370   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8989    1.5458   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3773   -3.4115    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9946    1.2729    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7421   -4.6659    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3968    1.9061    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2848   -2.7280   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9228    1.7783   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2564   -2.0416    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5584   -2.5833   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0057   -1.5447   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6751    0.3391    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2088    1.2852    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1061    1.1648    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4323109
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-26
-30
-21
-19
-9
-23
-6
-25
-3
-15
-31
-27
-4
-33
-20
-35
-10
-13
-16
-36
-14
-5
-17
-32
-7
-12
-34
-18
-22
-8
-28
-24
-1
-29
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.28
-10 0.36
-11 0.36
-12 0.12
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.09
-17 0.09
-18 -0.15
-19 -0.15
-2 -0.28
-20 0.69
-21 -0.15
-22 -0.15
-23 -0.01
-24 -0.01
-25 0.3
-26 0.3
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-5 -0.62
-6 -0.55
-7 -0.66
-8 0.31
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 1 16 18 21 23 rings
-5 2 17 19 22 24 rings
-6 4 5 8 9 10 11 rings
-6 8 9 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0041F72500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.2819
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.793
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266177231942131280
-10090160 65 18187920716100690438
-10835480 77 18335129870348464477
-10906281 52 18115600368621934161
-11135926 11 18339349851039920662
-11405975 8 18196088833212174185
-11475781 23 17096066001991975597
-11963148 33 18263073473899991507
-12107183 9 17910401580806831089
-12236239 1 17988928873145284017
-12293681 25 17968115113045772242
-12596602 18 17274825817547584105
-12730499 353 18412266164070292608
-12788726 201 17346608443626705961
-13009979 54 17701540593798268122
-13073987 5 18413110546420172689
-13140716 1 18052812843149240776
-13150687 139 18043270109862152340
-13533116 47 18341895164686853043
-13540713 4 18192415390892060636
-14251764 18 18130791170992137665
-14341114 176 18411704266637105181
-14863182 85 18408045130383595646
-15196674 1 18338796719740498573
-15537594 2 18201153343131477855
-1577012 14 18060702785052227515
-16110190 28 18343582937206943639
-16994733 274 15409750662027264122
-17492 89 18266455404210128746
-1813 80 17675926486950488685
-19377110 9 18342174449251335633
-20286276 3 18194966227534528972
-20567600 347 18260544533416425186
-20691752 17 17458915803972509360
-21065198 48 18201160966893743297
-21267235 1 18340773641752702478
-21344244 181 17703528657140722390
-21344244 246 18269850735900438334
-21421861 104 18334845100688622250
-21521721 280 18198345254648254888
-21623969 137 18187932819608889139
-21792934 111 18340195281662423113
-221490 88 18337953359872357834
-22149856 69 18338250314391342833
-22224240 67 18341044237688139320
-22311459 1 18337953501337727444
-22393880 68 17751352885578200063
-22950370 63 18411983551280676207
-22956985 138 17826214222042179234
-23366157 5 18042407929167302922
-23516275 137 17344659051997128462
-23522609 53 18126877987054648817
-23559900 14 18124019140546220272
-24771750 20 17536045698605758589
-25222932 49 18271241746051200063
-312423 11 18199472073550887232
-314194 84 18341608244287729327
-350125 39 18339642231508021708
-4073 2 18260835933967786795
-4093350 32 17561373867530805647
-4340502 62 18410571812393949494
-5104073 3 18271241599974663745
-5758199 1 18270962461513039168
-59755656 215 18409171034543350174
-70251023 43 18194689172459182282
-7364860 26 18268987593185668898
-9709674 26 18334016060103971280
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.54
-15.3
-3.43
-0.82
-22.5
-2.42
-0.06
-2.74
-1.39
--3.98
-0.14
--0.31
--0.1
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1109.937
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986499.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986499.sdf
deleted file mode 100644
index f14b740aa0b7218efa1fb81d6e8f67f66d17fb96..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986499.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-49830434
-  -OEChem-10062121533D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-   -0.9533    4.7736    0.9301 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6521   -1.6247    1.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0354   -2.9323    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2773   -2.9127    0.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6631   -0.0454   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5627    0.6611   -1.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6612    1.1874   -2.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5927   -0.7857    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4701   -1.6376    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8403   -1.2595    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0391   -1.2895    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6870    0.6533    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5221   -0.1285   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1769   -0.4870   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4738   -0.5473    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8163   -1.6666    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7519   -0.8677   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1596   -1.3175    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2588    0.6088   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9185    1.3516   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5459    1.3471    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3755    0.3782   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7870   -1.7240   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0086    2.7433   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6358    2.7389    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8672    3.4370    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0341    0.7680   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4453   -1.3342   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0689   -0.0882   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0753   -0.5053    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5453   -2.1643    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4276   -0.1815   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5454   -2.2655    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9190   -1.6322    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0324    0.8267   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3651    0.8175    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5789   -0.1491    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3557    1.0559    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3150   -2.7019   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1894    3.2870   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5258    3.2793    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5190    1.7385   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4741   -2.0015   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1904    1.7177   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6636    1.1259   -3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5817    0.2151   -3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  9  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 44  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 34  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 41  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830434
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-22
-26
-14
-21
-29
-34
-32
-13
-18
-27
-30
-33
-20
-9
-31
-10
-25
-28
-24
-19
-3
-23
-16
-12
-15
-6
-11
-8
-2
-4
-5
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 0.05
-11 0.4
-12 0.05
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.15
-19 0.37
-2 0.31
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.23
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.42
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-46 0.15
-5 0.3
-6 -0.71
-7 -0.88
-8 -0.2
-9 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 donor
-1 7 donor
-3 6 7 19 cation
-5 2 3 4 8 9 rings
-5 5 6 13 15 19 rings
-6 10 13 14 15 16 18 rings
-6 12 20 21 24 25 26 rings
-6 17 22 23 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.6971
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 12902086684171592952
-10764073 3 12822202757534094873
-11505856 67 17915203242269492416
-12293681 160 18335136501049417107
-12788726 201 18340207380057814169
-13149001 5 18123744511758487555
-13544653 18 14405185105583274423
-13583140 156 16298400040781194602
-13782708 43 16558761087841948462
-13911987 19 18335426785236673239
-14251757 17 17385723642541025821
-14739800 52 13913418557499397087
-15420108 30 16894814455528439362
-15775530 1 17688306111579726723
-15849732 13 17417269671246613755
-16752209 62 18411417276532269634
-17349148 13 18261670364224235890
-17492 54 18334007302929606559
-1813 80 17703500082274473069
-19319366 153 17973437712346122667
-20642791 239 18261117434033903481
-20715895 44 17677320607311648279
-21033648 29 13479419318486876381
-21304303 64 18040162812048943509
-2132832 1 17972018259492677298
-22182313 1 18049151469760913627
-22907989 373 18336278872324845896
-23558518 356 17832146026627341627
-23559900 14 18259980445133757378
-2838139 119 16878213212664993887
-3298306 158 17691969684170663792
-3493558 16 17604141524198187671
-4017518 198 16694682973003488256
-465052 167 11671488058853424855
-5081480 168 18129379461953865473
-532947 4 18053936526768686400
-6913067 236 17561074796521450126
-7164475 11 18198052578359561802
-999808 66 11527410185706898060
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-559.65
-10.8
-3.55
-2.25
-4.17
-3.7
--0.98
--2.57
--8.12
--1.86
-1.88
-0
-0.41
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1263.184
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986503.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986503.sdf
deleted file mode 100644
index 968420f0f96f8f1295778affedc9e88d6624a423..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986503.sdf
+++ /dev/null
@@ -1,179 +0,0 @@
-2801756
-  -OEChem-10052120443D
-
- 17 19  0     0  0  0  0  0  0999 V2000
-    4.5746   -0.0685   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2581    0.4909    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1785   -2.0132    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4327   -1.8732   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0360    1.5797   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2842   -0.2700   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2762    1.1083   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1260    0.4413    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6474   -0.8592    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9279    1.5789    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0202   -0.6477    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0362   -1.0029   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3106    1.4100    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8631    0.1256   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5082    2.5797    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4725   -1.9996   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9510    2.2886    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2801756
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.18
-10 -0.15
-11 0.31
-12 -0.15
-13 -0.15
-14 0.18
-15 0.15
-16 0.15
-17 0.15
-2 0.59
-3 -0.18
-4 -0.13
-5 -0.42
-6 -0.34
-8 -0.02
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-4 2 4 6 11 cation
-5 2 5 6 7 11 rings
-6 2 3 4 8 9 11 rings
-6 8 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-002AC05C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.2682
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.469
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18341046427820773152
-10967382 1 18410575050319164806
-11132069 177 18411976966805752104
-12032990 46 18411707582104035302
-13380535 76 18411699880779540582
-14144814 61 18409728452283345752
-14325111 11 18410856581141253152
-14911166 2 18411134731850005404
-14993402 34 18408601452917655340
-15196674 1 18410574028132818084
-15536298 74 18271525282828340414
-15775835 57 18260832570417302976
-16945 1 18410574023901212774
-17804303 29 18412266164102096808
-193761 8 17906171007316948932
-200 152 18060409236273627573
-20201158 50 18343304764553350038
-20588541 1 18411984633222122710
-20645476 183 17823437039868336782
-20871998 184 18128824225324312567
-21267235 1 18410301332122345766
-21501502 16 18266460008567680676
-2334 1 17978511162952882756
-23402539 116 18272078396800024661
-23402655 69 18269542854931866181
-23463225 33 18334854992129692530
-23552423 10 18044937011383861166
-23559900 14 18343585136635900292
-25 1 18265046947184435277
-2748010 2 18050848020043572191
-528886 8 18411132520073710128
-53812653 166 18413385423836434800
-54173680 148 18192714668302491274
-6333449 129 18411979186839711391
-69090 78 18201152234539434631
-7364860 26 18197778795606163102
-8809292 202 18261959660141148994
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-260.1
-5.91
-1.82
-0.58
-2.43
-0.2
-0
--0.67
-0
--0.48
-0
-0.09
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-573.85
-
-> <PUBCHEM_SHAPE_VOLUME>
-140.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986530.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986530.sdf
deleted file mode 100644
index a09a150b0294b707de236f590dde11cb40660515..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986530.sdf
+++ /dev/null
@@ -1,424 +0,0 @@
-25002232
-  -OEChem-10052120443D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-   -0.3897   -4.2519    1.8002 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2139   -4.0988   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3023    3.4002    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9214   -2.2853    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6735   -0.0780    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0724    0.3155   -0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5518    1.3759    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8174    0.7712   -0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9745    2.2339    0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4330    1.3615   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6992    2.6986   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8685    1.4253   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0329    3.3765    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5375    3.6265    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3724    2.4546    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3422   -2.5060   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6459   -1.1605    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9866   -1.2449   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2537    0.1261    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8151    0.3269   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2883   -0.8706   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8139    2.4611    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9715   -3.1349   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5143   -1.7677   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4464   -2.8647   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5286    1.0275    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1673   -2.0268   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1404   -2.3465    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0725   -3.4435    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4197   -3.1844    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6129    1.8588   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8265    3.2765    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1687    3.1480   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3480    1.0474   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9085    0.6301   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3818    2.5384   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9837    3.3592   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6943    2.7426    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4929    4.3263    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8110    4.4979   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7587    3.8785    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8041   -2.7717    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4937   -3.3467   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5757   -1.0189    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0944   -1.4065    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0640   -1.4324   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6144   -1.0600   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1191    0.9088    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7213    0.4335   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1318   -1.4356   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7008   -0.5454   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6754   -1.5817   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5419    1.3226    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1910   -2.1638    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9073   -3.6371    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6523    1.6585   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3856    4.2510    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8293    4.0024   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 22  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 32  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 56  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25002232
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-128
-115
-52
-77
-105
-33
-69
-129
-132
-119
-65
-100
-102
-111
-93
-27
-79
-101
-46
-35
-89
-26
-109
-73
-43
-94
-56
-71
-37
-117
-39
-72
-113
-98
-24
-20
-137
-9
-41
-135
-83
-123
-82
-11
-122
-81
-63
-114
-108
-99
-66
-50
-126
-75
-31
-21
-103
-19
-55
-23
-17
-25
-7
-116
-125
-45
-78
-40
-124
-80
-53
-85
-42
-54
-107
-95
-51
-59
-76
-88
-4
-18
-121
-38
-48
-58
-3
-91
-86
-36
-130
-70
-6
-106
-62
-84
-133
-47
-112
-92
-96
-49
-14
-87
-110
-22
-74
-136
-8
-97
-13
-2
-60
-29
-67
-127
-120
-64
-104
-16
-118
-15
-90
-12
-131
-44
-57
-30
-28
-61
-10
-5
-134
-32
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.14
-12 -0.12
-14 0.14
-15 -0.12
-16 0.3
-17 0.3
-18 0.37
-19 0.37
-2 -0.57
-20 0.37
-21 0.2
-22 0.62
-23 0.54
-24 -0.14
-25 0.09
-26 0.72
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.57
-30 -0.15
-31 0.16
-32 0.16
-33 -0.15
-4 -0.66
-5 -0.84
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.51
-7 -0.37
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-4 5 8 9 26 cation
-6 10 11 12 13 14 15 rings
-6 24 25 27 28 29 30 rings
-6 4 5 16 17 18 19 rings
-6 6 7 12 15 20 22 rings
-6 8 9 26 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017D80F800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.8797
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.842
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 18341610443327588560
-11135609 187 18337091424851729797
-11513181 2 18202002153133938606
-12788726 201 18339910619112733040
-1361 2 18336549317841845657
-14114211 80 18130795551046720959
-14347329 18 18340760550829268464
-14363568 33 16893716627374790760
-14747282 125 16900202638547462124
-14790565 3 18339925888138799289
-14840074 17 17894630370237713484
-14849402 71 18119809101908132218
-14904385 31 18411415124811761224
-14932702 115 17983586479090382264
-15142526 21 18262520282523223139
-15297060 5 18272377494344360824
-15320467 1 18339641260624574788
-16112460 7 18341615867527788408
-19611394 137 17466231146331678819
-392239 28 18119821214290302883
-4073 2 18338799035245212480
-437795 96 17550374581256708400
-4394409 98 13158217299370247662
-463206 1 18336547234825229708
-469060 322 16370996468657946102
-50150288 127 16628868108790420521
-5171179 24 17556849544617842448
-56638632 10 18127984203178238345
-57527585 21 18199448004818314567
-5776283 40 18267604424632736774
-6036956 94 18047752894928324421
-6700243 42 17407434741315109158
-7288768 16 18114180843518747147
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-630.23
-12.98
-6.38
-1.14
-14.26
-1.43
--0.03
--13.74
-0.12
--1.56
--1.51
--0.83
-0.58
--0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.797
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986588.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986588.sdf
deleted file mode 100644
index 98165d7f6e7786d61d8435415ed1314f9657c8ce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986588.sdf
+++ /dev/null
@@ -1,188 +0,0 @@
-43237179
-  -OEChem-10052115193D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-   -0.6984    1.5486    0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6376    1.0911   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0693    0.9975    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8131   -0.1458   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6561   -1.2019    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6235   -0.5933   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7455    0.7362    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8939   -1.1326   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6769   -1.0785    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5439    0.0124    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3166   -2.5408   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7229    2.2827    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9718    0.0244    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9782   -2.1174   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9492   -3.0512   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4071   -2.6393    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9197   -3.0622    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3424    2.3516    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3415    2.3531   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9775    3.0809    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1833   -2.0992    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6707   -1.2245   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-43237179
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.08
-10 -0.05
-11 0.18
-12 0.26
-13 0.71
-14 0.15
-2 -0.57
-21 0.37
-22 0.37
-3 0.31
-4 -0.71
-5 -0.8
-7 -0.11
-8 0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-5 1 6 7 9 10 rings
-5 3 4 6 7 8 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0293BF3B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-28.2931
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.602
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18408037407895571861
-10967382 1 18338517555049660422
-10980938 120 18411138081866564736
-11471102 20 18410288077800185205
-11769659 78 18339919320996419783
-12932764 1 17386282091474001147
-13380535 76 18263360463798377938
-14325111 11 18410574002716533121
-15375462 6 18409448115594320357
-15442244 35 18196374710614395385
-15501101 241 18333452032008465028
-161256 15 18335419028514778004
-16945 1 18410856542739488744
-17990270 104 18338516335474406570
-18186145 218 18409450258819969741
-193761 8 14591803633316848072
-19973954 147 18338797806008469813
-20201158 50 18408040697497492843
-20559304 39 18411699851094194400
-20645477 70 18411413995472868839
-20871998 22 18054227618641363550
-21501502 16 18339929199241768105
-21501925 9 18338785754335525211
-21524375 3 18118116111830652752
-23402655 69 18341604932931176501
-23463225 33 18340487768428644375
-23552423 10 18408887317139971790
-2748010 2 18121229937297474094
-449060 62 18341899627157990289
-528886 8 18267018543268458408
-53812653 166 18055913440180217536
-63268167 104 18413111658289233705
-7364860 26 18341894074192239078
-8809292 202 18189061906228711699
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-250.57
-5.39
-2.29
-0.6
-3.83
-0.11
-0
-0.08
-0
--1.9
-0
--0.01
--0.01
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-533.765
-
-> <PUBCHEM_SHAPE_VOLUME>
-143.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986590.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986590.sdf
deleted file mode 100644
index 49ffef9db28c6dabe588c1dc92b2f1157b97af69..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986590.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-315880
-  -OEChem-10052115193D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -0.0415   -1.4823    1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2676   -0.9907    1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1088   -1.5810   -1.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1050   -0.1951   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2964   -0.3628   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4979    0.2150   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3213    0.3437   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1594   -0.2939    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0795    0.0493   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4661   -0.4480   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9737   -0.9800    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7811   -1.5331   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1841    0.9421   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4124    1.5762    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5105   -0.1019    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7027   -0.0672    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5540    1.1487   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2107    0.6317   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6429    1.9699    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7691    1.1594    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2738    0.6305   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3233   -2.3433   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5399   -1.4399    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7365   -2.3384   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6893    1.3455   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5440    2.2199    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0149   -0.5004    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5801   -0.6976    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1212    1.7167   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2757    0.8071    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7191    2.9194    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7149    1.4847    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  2  3  0  0  0
-  4 11  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 15  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-315880
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 -0.15
-11 0.62
-12 -0.3
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.55
-20 -0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-4 -0.01
-5 -0.05
-6 0.03
-8 0.12
-9 -0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-5 2 4 6 8 11 rings
-5 3 5 7 10 12 rings
-6 6 8 13 15 17 18 rings
-6 7 10 14 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0004D1E800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.1571
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17846498072047754329
-11552529 35 17751089204503804579
-11796584 16 10737289051890298137
-12107183 9 17762335812443466298
-12236239 1 18334855022009762951
-12390115 104 17274280361375994913
-12403259 415 16343980321481437035
-12596602 18 18187088368882456161
-12633257 1 15285941146897563805
-12788726 201 17903926899948771654
-12916748 109 18130793368759969621
-13583140 156 17894914023395546557
-13897977 58 18342177773893684189
-13965767 371 17762357820241778953
-14341114 328 18261118460826343345
-14386348 63 15985105231991023812
-15209294 21 18408322172516407901
-15309172 13 17240481407485515418
-16988056 13 15747831323024589781
-17357779 13 14548741690096087698
-18186145 218 17894629262531159462
-200 152 17313376842743301863
-204376 136 17240488039236689298
-20645477 56 17846781806066076853
-21033648 144 17750510866167533476
-21033648 29 16056871425361838291
-21033650 10 18127437625582646212
-21065198 48 18261954055414224681
-21065201 7 17489582394114473166
-21682296 61 16662031544938984754
-21756936 100 18261683652863339284
-21792961 116 16486987215148710364
-22079108 93 18040723609695904073
-221357 26 14333126330645248257
-22854114 59 17022904553349514940
-23402539 116 18271519875010503134
-23493267 7 17632576041427261122
-23536379 177 18130790053926120326
-23557571 272 17346314946440434028
-23559900 14 16988568983469235284
-23566358 27 18189897513322310474
-26918003 58 16081369644204208517
-38570 142 17752234866230500460
-4340502 62 17603879879644424233
-474 4 18041002881560250124
-5104073 3 17241607411416092048
-5161694 15 16200431372918848768
-5281201 14 16630526271494475160
-542803 24 18409450293163883804
-59682541 52 13685453452943411729
-59755656 520 18040441001185710258
-633830 44 18259992573999542542
-77492 1 18335132094555467367
-7808743 9 18059862701691058169
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-395.76
-10.7
-1.57
-1.43
-2.65
-0.16
-0.22
-3.87
-0.04
--1.96
--0.06
-1.17
--0.25
--1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-903.933
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986597.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986597.sdf
deleted file mode 100644
index 93eb0380cfc1789f939ec958f8e94c135477c328..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986597.sdf
+++ /dev/null
@@ -1,409 +0,0 @@
-49830559
-  -OEChem-10052115193D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-   -6.1097   -0.8075   -1.5461 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1761   -2.7516    2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4433   -0.4997   -2.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1130   -1.3584   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6208    3.3116   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4624   -2.9073   -1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2220   -1.8018   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0808    1.3677    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3303    0.9839   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9857   -0.5756   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1803   -2.7412   -1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2928   -1.4311    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9334   -2.0731    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4236   -2.5426    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1636   -3.1579    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4403    0.6579   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0582    0.8269   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2942    1.6468   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5299    1.9848   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7657    2.8047    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3836    2.9738    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0889    2.1615   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2856    0.4274    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3805    0.9432    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2947   -0.2716    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8514    0.5695    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0781    0.8444    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4725   -0.9864   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0379   -0.5636    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2780    1.8401    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5870    1.5007    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6513   -0.4262    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8914    1.9776    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6954   -0.4459    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7494    0.7757    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4273   -2.2568   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2508   -1.3042    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0253   -0.4999    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5886   -1.1702    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1715   -2.4082   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1639   -2.2657    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7511   -3.4825    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4561   -4.1072    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2444   -3.3332    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4147    0.0611   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3735    1.5356   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4306    3.5738    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9929    3.8811    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7779    2.2205    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8225    0.0958    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4642   -1.5631    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8843    2.7426    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6263    2.4490    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0290   -1.3174    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5225    2.9926    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6295   -0.9682   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7126    1.1718    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1074   -3.6289   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3062   -2.2574   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 36  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 23  2  0  0  0  0
- 10 25  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 58  1  0  0  0  0
- 11 59  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 45  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 31  2  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 33  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 36  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830559
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-8
-14
-69
-86
-56
-27
-41
-60
-52
-19
-76
-4
-16
-29
-11
-59
-28
-83
-35
-77
-21
-26
-74
-87
-15
-61
-63
-84
-78
-82
-62
-72
-20
-40
-17
-51
-7
-75
-34
-1
-67
-55
-44
-9
-48
-79
-43
-42
-45
-58
-18
-2
-66
-37
-31
-30
-49
-81
-68
-70
-5
-73
-25
-57
-36
-6
-24
-80
-65
-12
-50
-71
-64
-33
-10
-54
-13
-22
-32
-47
-38
-23
-46
-53
-39
-85
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 1.45
-10 -0.57
-11 -0.8
-12 0.36
-13 0.36
-14 0.28
-15 0.28
-16 -0.01
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.56
-20 -0.15
-21 -0.15
-22 0.54
-23 0.13
-24 -0.15
-25 0.23
-26 0.05
-27 0.12
-28 0.09
-29 -0.15
-3 -0.65
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.54
-4 -0.65
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.27
-5 -0.57
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.37
-59 0.37
-6 -0.57
-7 -0.85
-8 0.03
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 8 10 23 cation
-5 8 10 23 24 25 rings
-6 16 17 18 19 20 21 rings
-6 2 7 12 13 14 15 rings
-6 24 25 28 31 34 35 rings
-6 26 27 29 30 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-26
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9F00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.0903
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.174
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18341342119340538302
-10391435 84 18334566984143767025
-10462385 53 18260558805007805139
-11135926 11 17967809423644650787
-12082328 90 18409730655754490861
-12106331 60 18336817641749547425
-12144600 37 18341052926491199398
-12522641 68 16809235205316776605
-12841400 136 18337667615978294921
-13782708 43 18060133262680654296
-13811026 1 18412261735990756214
-14279260 333 18259979375438844347
-150020 25 18409442575039120220
-15064986 266 18411987948515226305
-15183329 4 17603862299820989930
-15461852 350 14417856951645154313
-15510794 2 18413388722033714388
-15510800 12 18408609175063333027
-16067689 302 18191029095370528780
-17686467 74 18335977662280157936
-19611394 137 18339083790964533929
-20721686 56 18413669115512701359
-20982279 24 18270699588456827998
-21130935 74 17988358175139568744
-21792938 79 16557896979287715426
-23569943 247 17831863452719421066
-23576562 1 17313393365050318100
-24204213 126 17316496286640771643
-25025965 108 17987779870610299007
-2747138 104 18411415129043866632
-335507 130 18342736360429306484
-3383291 50 18260830444551625115
-395649 100 18260265256956541641
-4073 2 18410576158478762603
-437795 150 17895199930594098715
-44426701 170 18118403075866350115
-4461854 278 18059579138943789927
-44880568 143 18040714732495220460
-4625314 4 18411132502852545892
-49967989 163 17458636669262716515
-5047190 19 17313677048199329467
-5109719 28 17844797274163642536
-54039377 194 18115029714430834451
-54583773 228 17969511575346152524
-57676310 167 18337957780781543761
-58083652 198 15697704969928190097
-58260988 114 18041574628640604033
-6441014 3 17537730172047673235
-9953998 17 18343867702250059041
-999808 66 18412545431512986287
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-690.46
-31.39
-3.67
-1.47
-33.78
-0.66
-0.1
-16.57
--0.67
--4.79
--0.76
--2.67
-1.31
-4.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1510.974
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986603.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986603.sdf
deleted file mode 100644
index 8544da684918b91591b75b3e5e11f3f465327c23..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986603.sdf
+++ /dev/null
@@ -1,528 +0,0 @@
-23642173
-  -OEChem-10052115193D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    1.2704   -0.4800   -0.9569 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3204    2.9243    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4310   -0.2576   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1248   -3.2324    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6022    1.3142   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2831   -2.1813   -1.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6505   -2.2845    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0843   -1.6124   -0.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6425   -0.1151    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9021    2.4233    0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9799    1.6547    1.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7979   -0.3899    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4839   -0.9790    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9719   -1.9396    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3419    0.7491   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5326   -2.8636   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0887    0.7587    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7802   -0.9684   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4364   -2.1281    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3603    1.3281    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0518   -0.3991   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2040   -1.5774   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7008   -2.6203    2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8188   -0.7244   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1407   -2.4187   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6536    0.8519   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2044    1.1655    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6984    1.7118   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1783    2.6588    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0089    2.0419   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7363    3.1432   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9925    4.4461   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0166   -2.9475   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3345   -3.8763   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3351    1.2216    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5703   -1.8645   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9399   -2.0435    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3588   -2.7037    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5438    2.2222    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7703   -0.8962   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2298   -1.4876   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0573   -3.3395    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5643   -3.1661    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0551   -1.8955    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2462   -0.9815   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6185   -0.0217   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8837   -0.6283    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6917    1.6596   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4406    1.9380   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6759    3.5107    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6373    5.2582   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0642    4.5866   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4816    4.5284   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 27  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23642173
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-96
-202
-124
-24
-41
-219
-73
-48
-226
-172
-99
-160
-142
-203
-201
-120
-223
-76
-126
-208
-161
-182
-67
-27
-88
-117
-58
-193
-112
-74
-194
-137
-39
-195
-87
-8
-62
-164
-101
-68
-198
-46
-165
-143
-209
-69
-33
-95
-42
-167
-155
-211
-190
-108
-85
-187
-3
-93
-119
-205
-71
-106
-199
-90
-45
-55
-153
-89
-2
-224
-98
-113
-15
-123
-107
-103
-64
-176
-150
-83
-171
-175
-75
-29
-218
-84
-138
-129
-127
-149
-116
-13
-77
-196
-128
-212
-139
-10
-97
-163
-66
-115
-109
-60
-51
-44
-177
-25
-72
-189
-215
-132
-16
-59
-94
-179
-111
-7
-183
-191
-110
-20
-180
-122
-47
-43
-173
-82
-221
-100
-225
-146
-4
-61
-11
-186
-52
-206
-174
-125
-188
-184
-63
-28
-5
-32
-21
-200
-133
-158
-31
-140
-131
-79
-65
-50
-81
-214
-145
-18
-181
-102
-91
-78
-192
-56
-159
-14
-92
-86
-34
-134
-222
-57
-23
-197
-40
-80
-162
-136
-144
-9
-207
-12
-6
-130
-141
-19
-118
-216
-53
-121
-22
-49
-104
-17
-35
-151
-70
-204
-135
-166
-148
-217
-154
-213
-38
-37
-54
-105
-185
-156
-210
-178
-169
-26
-168
-170
-152
-30
-114
-157
-220
-36
-147
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.71
-11 -0.41
-12 0.05
-13 -0.01
-14 0.05
-15 -0.02
-16 0.3
-17 -0.15
-18 -0.15
-19 0.06
-2 -0.02
-20 -0.15
-21 -0.15
-22 0.44
-23 0.18
-24 0.57
-25 0.69
-26 -0.3
-27 0.35
-28 -0.15
-29 0.14
-3 -0.57
-30 -0.15
-31 -0.04
-32 0.18
-35 0.15
-36 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.37
-45 0.37
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 0.59
-50 0.15
-6 -0.73
-7 -0.57
-8 -0.49
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 8 donor
-1 9 donor
-5 1 7 13 14 22 rings
-5 2 11 27 30 31 rings
-5 5 10 26 28 29 rings
-6 12 15 17 18 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0168C03D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.421
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.799
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10883706 17 10159685915669376981
-10939801 23 18336264540504509673
-11061554 47 18059288859795623904
-11181472 205 18409449185874587738
-11408170 132 18341341041988205070
-11421887 45 18341598301418568017
-11578821 258 18268148841797702076
-11973864 220 18343029912486068384
-12013929 27 11311756381729316425
-12539765 74 18337399340000523190
-12838863 1 10809638034581019281
-13383665 225 18261972807980327420
-14394314 77 18334857212649429485
-14919807 6 18272665519509708140
-15419008 91 17130976724508415714
-15439362 3 18341897359379342030
-15455200 100 14999422823074823905
-15604295 49 18270677696618084720
-15685185 35 18059866009628318305
-1577012 14 18410851062082170450
-16728433 281 17917441873617944041
-16992727 255 18412266150795357921
-16994733 274 18410290345949320578
-19303781 99 8718531793533657865
-2026 5 9727643807787068372
-20721686 146 18343022160148064269
-21057603 308 17842546355193591401
-21095123 293 18334862744519892620
-21585482 111 18409164377365692621
-21781055 127 17822019714352582958
-21792938 703 11239704305964344966
-22002106 203 11530780236154235017
-22864921 47 10953748819829398555
-23516275 100 18047467826124732165
-23569943 247 9653931445266663044
-23576562 1 15553587651421700688
-24771293 8 18260829319084810662
-2835820 83 9150875189046158389
-3711267 37 18114184167744456452
-406291 66 9367338241706747073
-44802255 64 17632579387893010383
-44880568 143 18268153239790446118
-4516262 110 18262509313614651143
-54039377 194 9727631704716336777
-5718773 13 8862935083557276647
-57303763 176 18411418372719321984
-5758199 1 18040430036308465114
-5937810 71 18272654554242130521
-59521270 166 18272936064127245366
-6201320 221 15625396606483765254
-6289498 60 18336260167595144673
-636775 72 18410292557883786341
-6698420 124 18040719164806394514
-9962374 69 10879993584249806274
-9980921 7 18260541218313680789
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-609.92
-34.35
-4.46
-1.23
-2.54
-2.12
-0.25
-43.17
--0.86
--8.93
-0.24
--0.28
--0.34
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1306.697
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986666.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986666.sdf
deleted file mode 100644
index d9ab6e279508ed26618a35dc4cbe69f08a45ac98..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986666.sdf
+++ /dev/null
@@ -1,356 +0,0 @@
-49830521
-  -OEChem-10052120443D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -5.5055   -1.8115    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6139    0.0989    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7066   -2.3341    0.8489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9153    2.4844    0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4555    0.8683   -0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7429   -3.1599    0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2564    1.6466   -0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1342    4.0025    0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1052    3.1762   -0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9360   -1.0352    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2326   -1.0199   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6856    1.2998    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1313    0.1043    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7754    0.1886   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9848    1.3433   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6693   -2.3569    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2594   -0.5214   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2284   -1.4176   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5320    2.7225    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5624    1.9498   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0768   -0.9987   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0150   -2.7912   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8632   -2.3725   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8323   -3.2686   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4749   -0.9509    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1973    4.1531    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1477    0.0366    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7844    0.2346   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4023    2.2804   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8640   -2.7224    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4624    3.3397    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6253   -2.7780   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4253    1.1615   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3187   -0.3424   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7439   -3.5161    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0530   -2.7444   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6653   -4.3382   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5772    5.1654    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3404   -1.4905    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 19  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 20  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 22  2  0  0  0  0
- 18 25  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 26 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830521
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-83
-76
-79
-108
-15
-6
-13
-94
-85
-47
-88
-73
-109
-86
-51
-95
-39
-89
-62
-72
-33
-74
-8
-35
-54
-27
-106
-103
-81
-65
-91
-34
-58
-14
-100
-97
-21
-102
-48
-28
-87
-82
-71
-61
-80
-43
-11
-107
-46
-52
-44
-78
-32
-101
-38
-31
-36
-12
-60
-41
-63
-22
-84
-20
-49
-75
-99
-3
-30
-57
-96
-98
-70
-53
-45
-59
-104
-90
-56
-9
-16
-66
-93
-17
-42
-105
-92
-18
-67
-19
-25
-40
-55
-37
-29
-24
-77
-64
-23
-7
-69
-10
-50
-68
-26
-2
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.65
-10 -0.15
-12 0.1
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.14
-17 0.1
-18 0.09
-19 0.72
-2 -0.57
-20 0.72
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.63
-26 0.47
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.27
-31 0.4
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.5
-4 -0.6
-5 -0.6
-6 -0.71
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-3 1 2 25 anion
-4 4 7 8 19 cation
-4 5 7 9 20 cation
-5 3 6 10 11 16 rings
-6 10 11 12 13 14 15 rings
-6 17 18 21 22 23 24 rings
-6 7 8 9 19 20 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-49
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.0749
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.163
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18267303123754242502
-11578080 2 17845352424165940168
-12107183 9 18341626919074610249
-12422481 6 18055653732551060713
-12553582 1 18339349876930750934
-12788726 201 18334292037633527586
-13140716 1 17836641199112171545
-13533116 47 17838334447836513655
-13726171 33 18056505905850848092
-13785724 45 18340784697114794231
-138480 1 15457337030670756764
-14178342 30 17407944948410465681
-14866123 147 18124032330618061929
-15042514 8 18266460906005323097
-16110190 28 18342739645841715986
-17492 89 18336827464587926498
-19319366 153 18115028640436108230
-19591789 44 18411136901061723169
-19930381 70 17760924443246050130
-20291156 8 18410571820746520324
-20775438 99 17190885874505494959
-314173 41 18267308805663867268
-352729 6 17980754948416077332
-3737641 26 18409738386785300930
-44880168 125 17418098672416897486
-463206 1 18191589855238476994
-5309563 4 18194684988754834278
-56633871 153 18343305885735512783
-7097593 13 18124595542353036941
-79837 15 17764872394433078712
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-488.46
-9.71
-5.18
-0.86
-0.69
-3.38
--0.03
--6.82
-1.59
--0.7
--0.09
--0.21
--0.33
--0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1088.557
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986684.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986684.sdf
deleted file mode 100644
index 49b6991e75aed318f8762f33d600b1a740822910..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986684.sdf
+++ /dev/null
@@ -1,224 +0,0 @@
-49830970
-  -OEChem-10052115193D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -1.9304    2.7531   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3721    0.0863   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8421    0.7009   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3146   -2.1294    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9274    2.6870    1.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1661    0.0062    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7246   -0.2964   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8923   -0.6028   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8825   -0.5700    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5510    1.5311   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1192   -1.5588    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2328   -1.3020    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6365    0.6775   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4859   -1.5627   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7356   -0.0885   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8441    2.1289   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6983   -2.4604    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4655   -0.2057   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7842   -1.6932   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9644   -0.3758   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9546   -0.3430    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4485   -0.1489    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7742   -1.6593    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6376    1.6744   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1496    2.0236   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1424    2.0467    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5874   -2.5327    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7480    0.2936   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6687   -3.1129   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6269   -1.8846   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6842   -3.0772    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0706    3.6846    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8499    2.1368    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 27  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830970
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.57
-11 -0.15
-12 -0.03
-13 -0.02
-14 0.37
-15 -0.14
-16 0.62
-17 0.06
-2 0.6
-27 0.15
-28 0.15
-3 -0.71
-32 0.37
-33 0.37
-4 -0.58
-5 -0.8
-6 0.18
-7 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-4 6 8 9 10 hydrophobe
-5 2 3 7 11 12 rings
-6 2 4 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1674
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.648
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18335700576326617268
-10608611 8 18413669106568799156
-10922523 26 18131635560808443358
-11132069 177 18343584057533706619
-12032990 46 18267028438857719231
-12403259 226 18341609347777566426
-12491281 212 18263372408123390768
-13140716 1 18266741466275001099
-13380535 21 18196102040252095646
-14178342 30 18338222757606923322
-14614273 12 18263076635258736453
-15442244 35 18263639581165305098
-16945 1 18410573980867325678
-1741750 31 18198902504894633401
-18186145 218 18128820733710793536
-19049666 15 17988081080654979794
-20510252 161 18341332279178884314
-20871998 184 18273216421637083159
-21029758 11 18197211667102892583
-21029758 27 18118692247454998583
-21296965 67 18266458904914248183
-21501502 16 18335702672487201562
-21524375 3 17899979335434744449
-22182937 141 18129106636424545849
-2334 1 17906452482346433107
-23402539 116 18270672190512027479
-23419403 2 17980169179781421581
-23557571 272 18270693055051279134
-23559900 14 18271525300155772902
-23598291 2 17822010870439958966
-2748010 2 18343016670789222284
-312423 11 18114472223043125610
-5104073 3 18410855498957143122
-6049 1 18060143137237618832
-68521 5 18408885165936350111
-6992083 37 18041562416998892348
-7097593 13 17753031822818021354
-74978 22 18339361851679445160
-7615 1 17967810535935503316
-77492 1 17676207953279111854
-81228 2 18336840761394822115
-84936 182 17261854573590024601
-9709674 26 18271243820319943534
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-324.06
-6.81
-2.83
-0.92
-4.32
-1.41
-0.03
--1.46
-0
--3.14
-0.02
-0.55
-0.2
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-687.221
-
-> <PUBCHEM_SHAPE_VOLUME>
-184
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986756.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986756.sdf
deleted file mode 100644
index d54ea2422a27853351312f6f0a6819decc8a4739..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986756.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-49830690
-  -OEChem-10052115193D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    7.1008   -0.6615    0.1216 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5263   -1.6920    1.2110 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5738   -1.7730   -0.9558 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1289   -1.1926    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7059    0.2598   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9134   -2.4230   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4310    1.1250   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5899    0.1318    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1211   -0.1483   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7676    0.7265   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1613   -1.1008   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7999   -0.6134   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4737   -0.6381   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1873    1.1812   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4164    1.2244   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7380    1.6591   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5411   -1.9754   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7693    1.4114    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6241   -2.8307   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6713   -0.0555   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8397    1.2549   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9305    0.3057    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3639    2.5370   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5526    1.5432    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7472    2.6752   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7633   -0.9309    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2896   -1.3596   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7999    0.4434   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2650    2.1068   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6534    1.9956   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9501    2.7239   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5726   -2.4452    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9055    1.2520   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7476    0.4922    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8096    1.7433    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2060    2.1778    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4848   -3.9061    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9122    1.9985   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7309    3.4172   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6315    1.6504    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1968    3.6633   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830690
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-30
-36
-18
-39
-25
-17
-31
-28
-20
-32
-26
-8
-33
-34
-23
-21
-4
-27
-29
-38
-10
-24
-11
-9
-5
-22
-12
-3
-35
-41
-7
-2
-13
-15
-40
-37
-42
-6
-16
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.34
-10 -0.14
-11 0.31
-12 0.12
-13 -0.15
-14 0.14
-15 -0.15
-16 -0.15
-17 -0.15
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 0.17
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-37 0.15
-38 0.37
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 18 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 6 9 11 12 17 19 rings
-6 8 21 22 23 24 25 rings
-6 9 10 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-46
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.5152
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.756
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187372039109791841
-10411042 1 17689998260734892415
-10595046 47 18193274328458202292
-10835480 77 18270956968134076272
-11315181 36 17489591190286155403
-11405975 8 18409164450300235808
-11719270 70 17775284945805099214
-11796584 16 18343022220488816550
-12107183 9 18336821992535438346
-12236239 1 18333730247384403721
-13073987 5 18264768938040636562
-13167372 99 18342178851667023841
-13167823 11 18337387257603033674
-13785724 45 18124033430436125218
-14341114 176 18335986444928439836
-14933364 13 18335703857555192980
-15183329 4 18413393120333543504
-15196674 1 18337952397762643364
-1577012 14 18411980299326158837
-17844677 252 18337678610877729700
-1813 80 16732977661242981356
-18335252 114 18411972551680203005
-19611394 137 17969236684733141913
-20281389 69 18334011688096821821
-21033648 29 17916855958294698344
-21065198 57 18266176321635365708
-21236236 1 18340485681807865567
-21279426 13 18411138034822300294
-21859007 373 17823407202830797869
-23559900 14 18342451564746400792
-23569943 247 17314493856104808658
-249057 3 18410292506043414052
-2838139 119 18411412900456590573
-3004659 81 18408322194861390088
-3103668 31 18043246830243174220
-335352 9 18410573985193773045
-3545911 37 18409166597979250901
-4073 2 18041845150706696706
-4093350 32 16916791708824867495
-4214541 1 18410009970093756180
-5104073 3 18336262448137531802
-559249 180 18410852170283927079
-59755656 215 18410012091818286606
-59755656 520 18335134298475291367
-6299153 45 18340209574870284353
-9965369 4 18410290298535680001
-9995097 60 18412825793845474886
-9996256 80 18411135883344650951
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.45
-20.62
-2.74
-0.72
-1.48
-0.43
--0.08
--5.35
--1.93
-0.55
--0.02
--0.16
-0.01
--0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1063.597
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986781.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986781.sdf
deleted file mode 100644
index e5aba30ce6a4c1e95fb05d9320dc529fda9d2168..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986781.sdf
+++ /dev/null
@@ -1,515 +0,0 @@
-11407497
-  -OEChem-10052115193D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-    1.2714    4.5410   -0.9982 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9411   -0.1843    0.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5723   -0.2774    1.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7365   -0.8772    0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7093   -1.2391   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5029   -0.8652   -0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0422   -2.6894   -2.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8382   -0.9122    0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7917    1.2457    1.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2070   -0.1094   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3182   -0.4832    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5545    0.3596   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4904   -1.4246    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7004   -0.5933   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9051   -0.6462    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3774   -1.6087   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8685   -0.9905    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7936   -1.2537   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6998   -0.4486    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6901    0.8952    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2375   -2.3341   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4372    0.1173    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2653   -3.0219   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6698    1.8344    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5974   -2.0416    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6440   -1.6555    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7836    2.5697   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5595    2.0162    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7906    3.4834   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4335    2.9299    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3179    3.6636   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5118    0.7244   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3934   -0.9342    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4745    0.4387    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7836    1.3441   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4964    0.4896   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5595   -1.6009    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3264   -2.3990    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5821   -1.5506   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6482   -0.1600   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3596   -1.8234   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1181   -0.3822    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8439   -0.7775    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6577   -2.0548    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2730   -2.6305   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5197   -3.8789   -2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3596   -3.0135    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4920   -2.1919    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6412    2.4412   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4531    1.4514    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8799    4.0545   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2976    3.0689    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 22  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 16  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 22  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11407497
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-152
-45
-42
-231
-234
-17
-46
-76
-198
-43
-233
-186
-11
-177
-106
-109
-55
-170
-86
-110
-173
-99
-47
-223
-167
-212
-9
-29
-118
-171
-227
-33
-153
-222
-202
-133
-15
-121
-180
-111
-147
-211
-131
-209
-20
-196
-25
-128
-4
-115
-144
-136
-10
-122
-150
-36
-22
-203
-154
-70
-57
-187
-210
-78
-218
-225
-146
-31
-90
-163
-80
-226
-179
-119
-85
-64
-66
-175
-19
-140
-75
-49
-91
-28
-194
-18
-117
-160
-72
-220
-82
-142
-164
-56
-155
-221
-176
-12
-13
-191
-184
-137
-169
-21
-2
-114
-26
-205
-206
-62
-188
-103
-5
-16
-199
-143
-107
-204
-141
-159
-37
-71
-53
-134
-197
-68
-145
-83
-120
-189
-182
-48
-139
-157
-84
-81
-44
-162
-130
-77
-213
-7
-165
-208
-35
-148
-32
-156
-138
-192
-124
-127
-87
-113
-73
-27
-126
-219
-98
-23
-193
-100
-230
-228
-168
-215
-96
-123
-229
-125
-172
-161
-40
-174
-232
-38
-135
-132
-151
-39
-52
-59
-67
-200
-60
-166
-54
-101
-69
-181
-79
-74
-216
-88
-3
-30
-65
-178
-6
-51
-224
-185
-34
-235
-214
-149
-158
-63
-183
-190
-108
-89
-217
-8
-93
-201
-195
-129
-41
-97
-102
-61
-50
-58
-116
-95
-94
-14
-112
-92
-104
-105
-207
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.37
-13 0.3
-14 0.3
-15 0.57
-16 0.72
-17 0.06
-18 0.36
-19 -0.2
-2 -0.57
-20 0.17
-21 -0.15
-22 0.25
-23 0.16
-24 0.05
-25 -0.18
-26 -0.07
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.14
-30 -0.15
-31 0.19
-4 -0.66
-41 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.87
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 -0.62
-8 0.33
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 donor
-1 6 acceptor
-3 8 9 22 cation
-4 5 6 7 16 cation
-5 3 8 22 25 26 rings
-5 8 9 19 20 22 rings
-6 24 27 28 29 30 31 rings
-6 4 10 11 12 13 14 rings
-6 6 7 16 18 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AE108900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.6925
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 16682020446920309332
-10721379 63 14679296944849045591
-11112241 14 16630517402265553457
-11595378 159 18336254649273708074
-11963148 33 17184761732416021563
-12104220 1 17968087613298590410
-12422481 6 18272363209198608456
-12596602 18 17676764293599501642
-12633257 1 17775280603492519984
-13140716 1 18056771055498208231
-133893 2 17904750425619892685
-13540713 5 17840589520135496063
-13583140 156 18041828541503835806
-14395042 24 17986953149936417071
-14400156 162 18195257620071391834
-14856354 85 18333453162345200954
-14955137 171 18128278807548296903
-15297060 5 17201107969562696020
-15324884 4 17913798045418816687
-15403338 16 17967250897191299563
-16110190 28 18271805778436203520
-16728300 4 18042674010238297170
-17980427 23 17489019486904639325
-19315092 285 16877948251885021722
-19319366 153 17679881563525021788
-20600515 1 17988369259748553116
-21033648 29 17631745889169326387
-21304303 282 17245806179760315981
-22182313 1 18056488257059426951
-23559900 14 17980221694225289167
-23598288 3 18045478855820751354
-25019877 29 16917069983787277103
-255183 313 17917702505039141398
-4015057 19 13190639229867011102
-469060 322 18270947003772565495
-484985 159 16010978793840493138
-6034566 193 11671497966773381603
-7064713 232 17846510235447312235
-9981440 41 17764843832863194972
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.07
-12.12
-4.15
-2.11
-11.59
-4.59
-0.18
--7.02
-10.3
--1.81
--2.41
-0.6
--1.12
--0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1303.175
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986851.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986851.sdf
deleted file mode 100644
index 77e9032a252e55c5add37c0edb1b2cf3f6d4b9b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986851.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-49830373
-  -OEChem-10052115193D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-   -3.8194    0.1206    1.7689 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5038   -2.9269    1.2390 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5129    3.2169    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7421    1.3836   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2540    0.4665   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3390   -1.1834   -2.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2219   -0.4547    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9985   -1.2374   -2.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0775   -0.7603    0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3230   -0.2931    0.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4804   -0.5912   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7882   -0.3749    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5300   -0.3393    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8843   -0.5592   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2301   -0.3435   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0928   -0.4481    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2915   -1.0009   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1211    0.0508    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5834   -0.9638   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0859    0.5723   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9831   -0.9462    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5280   -1.6557    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6764    0.6546    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4572    1.2311   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6871   -0.6584    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9179   -1.7610    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0663    0.5493    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6362    2.3457    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0237    0.2336    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5466    0.3649   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7525   -0.3241    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9586    0.3250   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5467    1.7029   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9586    1.6631   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7528    2.3521   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2481   -0.4109   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6444    0.3010    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3672   -1.1365   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9669    1.2755   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6874   -1.7260    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0566   -2.5252    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2068    1.6026    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3058    0.5391   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3888    1.6552   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5887    1.4472   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1611   -1.1282   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9178   -1.5315   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5367    2.9252    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7219    1.9384    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4562   -1.6717    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4048   -1.2667    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7537   -1.3670    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6688    3.9111    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6578    2.3046   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8916    2.1807   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7543    3.3942   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.0113   -0.0050   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1273   -1.4693   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6134   -0.3364    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 46  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 51  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830373
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-12
-81
-88
-22
-90
-67
-56
-26
-45
-101
-87
-30
-53
-25
-60
-47
-78
-100
-32
-80
-50
-24
-108
-77
-42
-49
-82
-48
-65
-97
-64
-93
-46
-103
-18
-66
-38
-99
-74
-57
-13
-94
-29
-61
-107
-86
-9
-52
-19
-105
-59
-17
-15
-91
-36
-110
-69
-8
-98
-27
-83
-79
-72
-102
-40
-70
-5
-85
-76
-44
-20
-96
-89
-62
-33
-75
-14
-34
-55
-104
-63
-16
-71
-51
-109
-95
-41
-10
-4
-37
-39
-106
-68
-43
-35
-54
-28
-3
-21
-73
-84
-6
-23
-92
-7
-31
-11
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.55
-12 0.04
-13 -0.05
-14 0.05
-15 -0.05
-16 0.05
-17 0.41
-18 -0.11
-19 0.16
-2 -0.19
-20 -0.3
-21 0.14
-22 -0.15
-23 -0.15
-24 0.26
-25 0.12
-26 0.19
-27 -0.15
-28 0.28
-29 0.69
-3 -0.68
-30 0.12
-31 -0.15
-32 -0.14
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.14
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-45 0.15
-46 0.4
-47 0.4
-5 0.31
-50 0.37
-51 0.37
-52 0.15
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-6 -0.62
-7 -0.71
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 6 8 17 cation
-5 1 11 12 13 18 rings
-5 5 7 15 20 21 rings
-6 16 22 23 25 26 27 rings
-6 30 31 32 33 34 35 rings
-6 6 11 12 14 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.5224
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.087
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16370719349284482194
-10165383 225 17603864507561053635
-10190206 1 16702028535383520609
-106641 1 11169911684911226410
-10674148 151 16558749031573673474
-11135609 99 8213847185897939185
-11456790 92 15285363912014616861
-12013929 94 18337392751626451963
-12144603 126 18413106147545323970
-12202916 173 12247685989144334252
-12522641 33 18131074831854728910
-12592606 108 10807934864344410168
-12643181 29 15697997470022580735
-12664476 115 16877659085122868660
-14040221 8 16415206680418248632
-14118638 360 17060066904408469362
-14251764 46 18410575093253013514
-15061470 23 18411698795113060016
-15183329 4 17632299004190757166
-15198563 99 15984832501599800049
-15247644 1 12895071829428934469
-15392192 104 11963386341919884672
-15510794 2 17095243618966265154
-1754911 235 18272369780266384352
-20105231 36 17489308637347396335
-20156587 128 17846505777719710190
-20501277 279 16877660154421869429
-20505436 4 18410847776564674966
-20609170 92 17346044355697309549
-20721686 146 18268427937842228381
-21102433 48 8646768880970192737
-21360443 120 17917714595282662622
-24771293 8 16877660159001835959
-249057 3 17060057086139338216
-3092352 35 18411697707832336391
-335352 9 16845851296178858351
-4017518 198 14979955878771685805
-44280117 145 17678186103141039699
-4760202 170 17632288034644668568
-5028188 123 18060133288360800686
-57303763 39 10737584821172401760
-58902169 19 18129940204621488908
-59521270 166 17561367253660867297
-59521660 218 18131072572132381631
-59682541 35 14923944552554167245
-6201320 82 17631181776071806417
-6691757 9 16343713161931924183
-6698420 124 18261674874023877498
-9663363 56 12535630466961708858
-9953998 17 17022904575399533547
-9962374 69 10591753277885169528
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-695.81
-38.3
-2
-1.52
-44.78
-0.86
--0.52
-23.17
--3.11
--0.94
-0.21
--2.35
--0.56
--2.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1529.106
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986855.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986855.sdf
deleted file mode 100644
index d4d73ede5f539586399d28652add96a74792c989..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986855.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-49830310
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.5971   -4.6386   -0.6995 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3921    1.0181   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9791    0.5066    1.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4751   -1.1380   -0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4702    2.4807    0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0714   -2.9314   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2399   -0.3048    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6666    0.8887   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1650   -1.1953    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7522    1.3696    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0662   -0.5149    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8557   -0.7281    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1461   -1.6283   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8013    0.2205    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2601    1.6298   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4286   -2.5295   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2879    0.4330    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3565   -3.3491   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9695    2.7899   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9190    0.5214   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0362    0.5414    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0349    3.1544   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2981    0.7183   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4153    0.7384    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0463    0.8269   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0957    1.1204    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0908   -1.2951    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6666    0.3147    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7082    0.6087    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4557    0.5031    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3237    0.9051   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4231    1.3177   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1953   -1.8105   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4357   -2.9342   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6935    3.3957   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3464    0.4383   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5577    0.4719    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5990    4.0562   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7842    0.7862   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9355    0.8133    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1531    1.2709    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7718    1.9938    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0287    0.1929    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830310
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-94
-43
-56
-96
-88
-73
-86
-61
-59
-28
-53
-50
-91
-34
-38
-76
-63
-7
-74
-24
-95
-29
-92
-60
-41
-83
-82
-5
-17
-98
-71
-12
-54
-77
-90
-89
-23
-49
-81
-72
-84
-27
-21
-51
-20
-37
-65
-66
-68
-30
-31
-13
-62
-3
-79
-52
-85
-99
-22
-44
-42
-10
-87
-58
-97
-6
-93
-26
-57
-36
-78
-45
-14
-15
-70
-35
-18
-48
-67
-64
-80
-75
-8
-33
-55
-40
-32
-19
-25
-4
-16
-47
-69
-2
-11
-46
-9
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.11
-11 -0.3
-12 -0.15
-13 0.41
-14 0.51
-15 -0.15
-16 -0.15
-17 -0.14
-18 0.5
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-24 -0.15
-25 0.08
-26 0.28
-27 0.15
-28 0.15
-29 0.27
-3 0.03
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-5 -0.57
-6 -0.62
-7 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-3 4 6 13 cation
-5 3 7 8 10 11 rings
-6 17 20 21 23 24 25 rings
-6 5 8 10 15 19 22 rings
-6 6 9 12 13 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.6787
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967535688177941025
-10554248 39 17344058564973233165
-10673678 19 18411705408586982537
-12403259 118 18115581703115916154
-12422481 6 17676757738857247196
-12788726 201 17836919371597005878
-13583140 156 16879045517171003022
-13631057 29 18057590161928836487
-13911852 28 9078849479805679685
-13914758 101 7925918085065172999
-13955234 65 18265895765566145339
-14251764 75 18117565243541601508
-14294032 229 18126855025700483335
-14344974 204 9725151168658979316
-14347332 77 8862948260627730083
-14400156 188 17752203894636520346
-14461889 52 18335144211328610187
-15183329 4 13326864322633431313
-15188451 53 13767924641929776801
-15342168 16 18410009957171950798
-17810953 82 18335420188383009140
-17844677 252 18195532489635352525
-17980427 23 17895193376252244623
-18222031 100 11169910580492708202
-19319366 153 18272926103249097135
-19427546 62 18409731750993055811
-1979834 28 18259990357400857157
-20157964 124 18409730630174610627
-20567600 234 18259705610233897453
-21033650 10 15984559835643048251
-21049683 271 18122352277157347190
-21304303 94 12823295702162306644
-21315764 119 13686301283882440081
-21716022 299 15481005406223884758
-221357 26 10952053346855347857
-22149856 69 18342472422168075699
-23081809 10 17560510691885977077
-23559900 14 18263092019642400971
-245318 6 17823994522049212212
-3472631 163 18200877395593437340
-397830 11 18041011661164188187
-4073 2 18409452484462738707
-439807 62 11527957754981407737
-444735 82 18338804408370697121
-474 4 18410853252647223722
-49967989 163 16198997653982919557
-59682541 52 16558763290848986676
-6034566 193 18263932218186771501
-7970288 3 8646501712503034808
-960060 61 11959729386770736848
-9849439 229 18271235149070720616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502
-17.69
-3.73
-1.31
-30.92
-3.27
-0.12
--15.64
-3.55
--6.49
--1.57
--0.21
--0.41
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1115.107
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986869.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986869.sdf
deleted file mode 100644
index 71ba408594f724d8e264ebf28c9f3ea4530076a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986869.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-47001891
-  -OEChem-10052115193D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -0.3416    0.6199   -0.0134 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9231    2.5520   -0.0927 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3224   -1.8425    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3161    0.4699   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8423   -3.2227    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2321    0.5012   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6454    0.0707   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0845    1.7909   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9949   -1.5891    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3920   -1.9448    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1492   -0.2076    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2208   -0.8454    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1754   -2.3594    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4087   -0.3229    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4030   -1.7053    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6619    0.3973   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6484   -0.7850    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5679    0.1835   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9657    1.3071    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5999    0.8677   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7925    0.8390   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7544    0.8989   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1792    1.9723    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6025    2.2043   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0980    0.1499   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1391   -3.4439    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3201   -2.2858    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8303   -3.4576    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2177   -4.0229    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6031    1.3006   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3687   -0.5128   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2880    1.5004    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4940    0.7697   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4641    2.6914    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3422    2.9916   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3356   -0.2093   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0808   -0.7106    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9036    0.8158    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 32  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
- 25 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-47001891
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-6
-4
-5
-3
-8
-7
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.08
-10 0.08
-11 0.3
-12 -0.05
-13 -0.15
-14 0.31
-15 -0.15
-17 0.71
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.44
-21 0.05
-22 0.16
-23 0.16
-24 -0.11
-25 0.18
-26 0.15
-27 0.15
-28 0.4
-29 0.4
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.57
-5 -0.88
-6 -0.49
-7 -0.57
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 8 acceptor
-5 1 9 10 11 12 rings
-5 2 7 20 21 24 rings
-6 4 9 11 13 14 15 rings
-6 8 16 18 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02CD312300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.4098
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.824
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186239533063024737
-10411042 1 17761495095031342843
-10595046 47 18340484457768299987
-10816530 90 17894926148151573220
-10906281 52 17822303404809471494
-12293681 160 17989208135480796906
-12760667 363 8502653697647122473
-12838862 33 18337655486499969269
-13540713 4 18337974340799194250
-13540713 5 18265593486000325098
-14251764 18 18040714783886127237
-14257110 125 18410011018223901981
-14347332 77 10663829567736720114
-14394314 77 18270407084110018913
-14461889 52 18040160630031367515
-14790565 3 18268431231010907985
-14849402 71 18413392051420177681
-14931854 50 17917431990708187401
-14933364 13 18342740698145918941
-15048467 5 18408604759863170596
-15131766 46 15359693217455966598
-15183329 4 16558755602345589405
-15475509 35 15937525941312061218
-1577012 14 18342454795501005281
-15927050 60 18409446998735304578
-17980427 23 17677053559014320030
-18335252 98 18410017650439845491
-18608769 82 18339363071851383027
-19611394 137 17968956308988412745
-20281389 69 18333729100343578400
-20554085 129 17917134066845360538
-21033648 144 18260540100999782247
-21033648 29 18199737206794423456
-21033650 10 14548751568959290091
-21150785 3 16988843886597590469
-21298829 104 18410578353577127861
-21304304 249 8862942788011493185
-21424621 283 18333732394873346251
-21521721 280 18342461422313718707
-21585482 111 18190180087969229517
-221357 26 17346883343188289000
-22224240 67 18040714775312075451
-23035841 295 10375868576603300989
-23559900 14 18059287772635823072
-2838139 119 18341885281988086940
-293599 30 18410855460133456038
-306946 40 17274814819176316768
-335352 9 18411422783376844166
-3411729 13 18261109625952346346
-34797466 226 17703794704109192613
-34934 24 18410289233584627338
-3545911 37 18411702080134767625
-3627633 1 17761774366014662295
-4073 2 18113624503325056163
-44249763 50 17845638369865637424
-5104073 3 18186517696319796466
-5385378 56 18187641380519282018
-5758199 1 18411421696512370985
-59682541 35 18261403256762112745
-59682541 52 17346329172332091566
-636775 72 18341046432443366520
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.41
-21.05
-2.71
-0.77
-12.25
-0.83
--0.02
--16.18
--1.54
-0.09
-0.26
--0.96
--0.2
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1068.228
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986899.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986899.sdf
deleted file mode 100644
index 9ebac03b8c8845c3d41d385c1d828d9e3626b291..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986899.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-49830961
-  -OEChem-10052120443D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-   -7.8209   -0.7084   -0.0509 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5756   -0.1360   -0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7558    0.2234    1.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8089    1.0076    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3484    0.7578    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9563   -0.1988   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3350    0.2878    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2832    0.8151   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7584    0.0293   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6503    0.5770   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4257    0.4608    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6852    0.8776    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6200   -1.3383   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7413   -0.3254   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0775    0.8142    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0124   -1.4015   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6404    1.0059   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2489   -1.1966    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2301   -0.3933    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0127    0.7568   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6212   -1.4457    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5031   -0.4691   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0668    1.8980   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0452    1.2354    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0827   -0.9393   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2798    1.0431   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1455    0.6161   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0078    0.3992    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2114    1.7848    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0646   -2.1845   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6348    1.6584    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5180   -2.2955   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2794    1.9702   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5769   -1.9716    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6754    0.6016   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6275   -1.0117   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5518   -0.8195    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6999    1.5173   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0035   -2.4003    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3 11  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 17  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830961
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-33
-26
-25
-43
-29
-23
-8
-41
-14
-44
-31
-35
-4
-40
-45
-16
-30
-6
-24
-17
-3
-38
-39
-18
-13
-28
-27
-2
-36
-37
-7
-9
-32
-47
-20
-10
-15
-21
-22
-5
-42
-19
-34
-11
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 -0.15
-11 0.16
-12 -0.15
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.14
-2 -0.87
-20 -0.15
-21 -0.15
-22 0.19
-25 0.4
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 0.51
-5 -0.14
-6 0.1
-7 0.31
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 cation
-1 2 donor
-1 3 acceptor
-6 3 5 7 8 10 11 rings
-6 6 12 13 14 15 16 rings
-6 9 17 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.6877
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14836122174003796730
-10299344 5 18410294713503545334
-106641 1 14908178677230872751
-10670039 82 14490181700674287223
-11315181 36 18411422817451563881
-11524674 6 17918272073674459175
-11719270 70 18341891875422899246
-12091667 2 16950565467703828213
-12236239 1 17418094308713838216
-12516196 113 18342174470810769000
-13288520 33 18334013904710928941
-13533116 47 17203328875930244366
-13668630 136 18341335518148942110
-13685833 64 18411420613405080706
-13885169 127 18411418376297240949
-13968360 50 14056711336415735552
-14123256 10 16515684441951262714
-14251757 52 12463278246857580378
-14251764 18 15697995258177550813
-14251764 46 18411136935104872449
-14294032 229 15937800818897193629
-15183329 4 15213019353783489502
-15419008 91 18263061327663828652
-15690457 1 17775000211132787919
-15716309 27 18060418032071289535
-15849732 13 18410854373512031501
-17844677 252 18412269432161304640
-18006028 8 17917992776055788841
-20281389 69 10663822966445877862
-20735858 18 15267345128179708853
-21150785 3 14201399400161483491
-21267235 1 17775290439890819652
-21623969 137 18060142028914907134
-22224240 67 14836401432840550044
-2297311 6 18186801375210607405
-23035841 295 17822009809287286937
-23402539 116 17167859768356445165
-23536379 177 18410292501854117169
-23559900 14 18338793537359714649
-23576562 1 13840841014858446583
-23622692 88 16056876944453017388
-2838139 119 10737284675244867875
-29717793 49 15719396106163388274
-3004659 81 17821729451128927180
-4073 2 18114748247543002754
-4325135 7 16298102081714986470
-59682541 35 16271922740117765114
-59755656 215 18040433278449403282
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.51
-22.69
-1.27
-0.94
-9.04
-0.26
--0.02
-6.48
-0.57
--0.08
-0.05
--0.18
--0.1
-1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-949.44
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986943.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986943.sdf
deleted file mode 100644
index 7c6e158d885c983b24f443c75378e6c436003c2e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986943.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830272
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    0.2593   -5.0567    0.3150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.0891    1.3282   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2734   -0.5934    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0057   -0.6234    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2449   -2.6662    0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3002   -0.2071   -1.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7182    1.9886   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3173    0.8556    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5170    1.3524    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3499    1.3624   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8565    1.6737   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8502    1.1039    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6940    1.1284   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1247   -1.3259    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0953   -1.3696   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2985   -0.6391   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7057    0.6487    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1051   -2.7493   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1059   -3.3498    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9573    0.8878   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2994   -1.1414   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1594    1.6539    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9057    2.8156    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1433    2.9226    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4202    1.2502    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4076    2.4315    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5333    0.8787    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5551    0.9106   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1530    2.4425   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8010    2.7679   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0751    0.0302    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6648    1.5545    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6921    1.5978   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8410    0.0561   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1258   -1.1185    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0785    1.7020   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9952   -3.3437   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4016   -2.0706   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1588   -0.3084   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1915    1.5440    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5264    3.6199    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7387    3.8215    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830272
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-52
-61
-19
-42
-44
-79
-3
-75
-66
-10
-21
-18
-77
-67
-70
-6
-58
-51
-20
-63
-69
-64
-17
-7
-33
-22
-74
-47
-45
-23
-15
-8
-54
-50
-55
-11
-68
-65
-5
-16
-38
-60
-39
-37
-76
-25
-56
-72
-59
-24
-30
-4
-12
-78
-71
-46
-57
-13
-35
-34
-53
-2
-73
-29
-40
-41
-43
-36
-31
-62
-49
-48
-28
-9
-14
-27
-26
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-11 0.28
-14 0.72
-15 0.36
-16 -0.05
-18 -0.15
-19 0.49
-2 -0.68
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.87
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.27
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 3 4 5 14 cation
-5 6 16 17 20 21 rings
-6 4 5 14 15 18 19 rings
-6 7 17 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.4294
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 17822855264904107560
-10411042 1 17329424459601259546
-10498660 4 18272645740726970961
-10670039 82 18410293618730522996
-10937287 8 18410856538191391899
-10940486 97 17626929895038438951
-11370993 144 13912865532841174332
-11582403 64 16267939257035595778
-11725454 13 16843290615001791226
-12107183 9 18261379050157659810
-12173636 292 18339634641852897679
-12390115 104 18342749515634435801
-12633257 1 15357995485097138957
-12788726 201 17827633970030342242
-13140716 1 18338232639978576683
-13540713 5 17985251990551026669
-13828863 39 14275172309795925174
-138480 1 17690840060289311747
-14114211 68 18268165196520728185
-14251757 17 16917080927453584876
-14251757 5 18122071063740104566
-14508225 48 17333644380717418943
-14739800 52 18053640728914924568
-14767858 380 18267564962541734559
-14790565 3 18409169870665352036
-14840074 17 17603312565509014468
-14931854 50 18272362062569278765
-15163728 17 18410586067073978606
-15183329 4 18259989280439881292
-15342168 16 18261393304589787933
-15664445 248 17695639450389383734
-17818456 19 18337935858360759714
-20739085 24 18115022975194363852
-20775438 99 16257255525602544047
-21033650 10 17988651817405266392
-2255824 54 18122341281413029259
-23366157 5 18047466734342461163
-235170 7 16558751243049171580
-23557571 272 17838327841844016024
-23559900 14 17271721672968735567
-283562 15 18339921632142707107
-3091708 16 9480638503443066995
-38570 142 18127715749978333873
-469060 322 18265351654092872849
-474 4 18261954033902503819
-5048184 11 18411983520636189225
-5252454 2 18199753540080809633
-5486654 2 18337951324512047023
-6034566 193 18113913692279197837
-6058803 2 17983562023941600807
-7288768 16 18113341890677189115
-84936 182 18271799064985601619
-9981440 41 18409160017857518451
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465
-10.32
-4.69
-1.2
-7
-6.3
-0.13
--11
-2.65
--1.75
--1.11
-0.69
--0.5
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.013
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986970.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986970.sdf
deleted file mode 100644
index 336a874f9a6d9c7e8abbb28683eab3180b2b5ef6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986970.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-49830462
-  -OEChem-10052120443D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -0.5423    1.4098    1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1093    2.8296    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9630   -0.5075   -1.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0141    2.2353   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9299   -1.7848   -1.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6832   -2.2170   -1.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3887   -1.4720    0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3818   -1.2111    1.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7422   -0.0874   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0569   -1.1894   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1953    0.2393   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4585   -1.2778   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4369    1.2140   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3308    3.5884   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8913   -1.0643    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2655   -1.1564    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1423   -0.0949   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1499   -1.4545   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3683   -1.5758   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7393   -1.6708   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8045    3.7056   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1002    1.9805   -2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0885   -1.0197    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9010   -1.2643   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2592    0.7658    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7767   -1.5730    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1348    0.4571    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8936   -0.7123    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4809    2.9074    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6716    0.0305   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9592    1.3094   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2636    3.8110    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0484    4.3014   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1914   -0.8410    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0230   -1.7382   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4475   -1.9015   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0271    4.7374   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4237    3.4474   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1434    0.9598   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1275    2.1895   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5794    2.6573   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7974   -0.7874    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8246   -1.9415   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6730    1.6794    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2788   -1.6552    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3684   -2.4829    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2257    1.1271    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5755   -0.9525    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1152    2.5881    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7417    3.9253    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6513    2.2360    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 19  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830462
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-21
-60
-40
-25
-45
-39
-57
-33
-51
-17
-68
-9
-2
-32
-46
-28
-72
-12
-67
-59
-70
-55
-58
-48
-29
-66
-53
-62
-43
-54
-20
-38
-15
-63
-42
-35
-26
-7
-49
-14
-50
-24
-13
-64
-65
-71
-22
-10
-31
-52
-73
-74
-8
-30
-44
-69
-36
-56
-34
-3
-16
-11
-18
-5
-19
-27
-6
-37
-23
-41
-4
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 0.17
-11 0.4
-12 0.05
-13 0.71
-14 0.3
-15 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.56
-20 -0.15
-21 0.28
-22 0.3
-23 0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.28
-3 0.31
-34 0.15
-35 0.15
-36 0.15
-4 -0.66
-42 0.15
-43 0.15
-44 0.15
-45 0.27
-46 0.15
-47 0.15
-48 0.15
-5 -0.42
-6 -0.23
-7 0.3
-8 -0.71
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 7 donor
-1 8 acceptor
-5 3 5 6 9 10 rings
-5 7 8 16 18 23 rings
-6 12 15 16 18 19 20 rings
-6 17 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.6103
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17685191899180668393
-105312 117 11743824881167475529
-10764073 3 16197074396373475637
-10838868 217 17695646060760809865
-11578080 2 17461183189990078842
-12422481 6 18271517637201023904
-12633257 1 18200860842852372606
-12661589 4 15214725912395315753
-12788726 201 18041852688084196014
-13140716 1 18340760554623556158
-13257819 101 13686295742946951331
-133893 2 18046045323199245263
-13540713 5 18056193824715270311
-13583140 156 18115009824010135639
-14739800 52 17345189111285636473
-14931854 50 8429764971771929016
-14950920 106 18045249191909966563
-14955137 171 18269856258289065495
-15163728 17 13254802360508307403
-15475509 35 17603587452090009747
-15840311 113 16845021104749331163
-17980427 23 17346871269686832749
-1813 80 18410579452755634495
-18785283 64 18337678636410325725
-19841028 212 17900554668850825099
-20739085 24 18411705408455224013
-20775438 99 11530762651877948880
-21033648 29 17631443476332445531
-21304253 335 17060622183033179459
-21421861 104 18342745155900239008
-22393880 68 11819282217373626451
-23559900 14 16701483206863575101
-25147074 1 17915450813084708151
-2838139 119 13973677296228138891
-3411729 13 18266748063371446368
-44802255 64 12390932593288493288
-460360 51 18334287678447905197
-469060 322 17970639493322926784
-5104073 3 18267044902374324219
-7495541 125 18113900472153244595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.18
-11.84
-3.55
-2.12
-9.39
-4.35
--0.17
--7
--8.42
--3.44
-0.52
--0.08
--0.2
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1207.961
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986979.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986979.sdf
deleted file mode 100644
index 46fd08d26712dd7ca6d80720e623553bc979b868..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986979.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-49830672
-  -OEChem-10062121533D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -2.2679   -0.3820    2.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7432    0.4424    1.3277 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3024   -0.1047    1.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7942    1.5766    0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8658    2.5099   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3797   -0.3893   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5197    2.3312   -0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6679   -0.1799   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9432    0.4170   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1431   -0.7377   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3054    0.2994    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7262   -0.6479   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7409    1.8007   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7511   -1.9749    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9313   -0.9240    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8297   -0.4711    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2540   -0.7387   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1216   -2.0645    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0110   -0.4754   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4612   -0.3849    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8855   -0.6523   -1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9641   -0.0211   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4415   -0.2126   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3555    0.1431   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0778   -0.0131   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1281    0.1274    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5195    0.2913    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4057    0.2834    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5445    0.1517   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1591   -2.8882    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9959   -0.9915    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9391   -0.8761   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5686   -3.0374    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7511    1.8791    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1664   -0.2480    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5316   -0.7242   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6470   -0.4638   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4029    3.3311   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6637    1.7989   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9481   -0.1274   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6301   -0.2823   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3185    0.1321    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5352    0.3990    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2921   -0.1869   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3205   -0.5200   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9540    1.1643   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830672
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-27
-50
-30
-14
-44
-35
-23
-29
-52
-16
-26
-56
-24
-25
-5
-36
-7
-28
-55
-12
-31
-54
-22
-33
-32
-47
-15
-34
-1
-43
-17
-39
-6
-42
-38
-11
-4
-37
-46
-19
-40
-9
-53
-21
-41
-13
-49
-3
-51
-20
-8
-48
-45
-10
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-11 -0.15
-13 0.37
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 -0.15
-27 0.19
-28 -0.15
-29 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 0.3
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-150
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7386
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18202280312131878790
-10299344 5 17530964692137861666
-10411042 1 18048883185563003691
-11315181 36 17675927625317158095
-12082328 90 18408886234840154294
-12104220 1 16950285109523934349
-13885169 127 18408606950539149622
-13911987 19 16630521792344472749
-14028597 1 17386280991878614544
-14251764 18 17385444332391134902
-14849402 71 17604439612435979788
-14856354 85 18261114114625745679
-14933364 13 18413390938600797020
-15183329 4 16443342092093170306
-15301273 46 18272373062386094934
-15328684 2 17822560604510544752
-15352257 5 8286203859746413344
-15419008 47 17988639692607764456
-15461852 350 18335147513440736510
-15716309 27 16442780219796835902
-1577012 14 17748826302383787448
-15849732 13 17989208161625113980
-21130935 74 18186516579923945338
-21150785 3 11527944574048172400
-21315759 40 17167863084176907030
-21792961 116 17704078352793061494
-23522609 53 17168730564634065708
-23559900 14 15482092977531243370
-249057 3 16486974021088142230
-2838139 119 15195567905027079506
-34797466 226 17167583787735215190
-3663271 9 18113613465506447034
-4073 2 18113626672246773211
-4339292 15 17988073522125164167
-44280117 145 17774999159335104167
-504843 32 15984813887126766405
-5758199 1 17530966891145338754
-58083652 198 16298386898350275765
-58260988 114 15358559574298024051
-636775 72 18201157651369713545
-6691757 9 18186526514810723579
-9953998 17 18131356332664247515
-9962374 69 15068907529004883334
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.48
-26.19
-1.57
-1.44
-38.04
-0.67
-0.02
-4.04
-3.03
--4.61
--0.1
-1.84
--0.15
-1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.659
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1986996.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1986996.sdf
deleted file mode 100644
index 925fbfa7f3ccf782c8de553d8ae31b95ef5fcf77..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1986996.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-49831026
-  -OEChem-10062121533D
-
- 35 36  0     0  0  0  0  0  0999 V2000
-   -1.0356    1.4611    0.0244 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4055   -2.0926   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7013    2.1575    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6296    2.8270   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6979   -1.0418   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5635   -0.3156   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3153   -1.3672   -0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5036   -2.2463   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2488    0.2236   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3045   -1.0989   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2208    0.2846   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1097   -2.6357    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5265    0.5580    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5550    0.5171   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9409   -0.0449    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8602   -1.0918   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3893    1.2709    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9423    1.9470    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2282   -0.8229   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7571    1.5398    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6766    0.4929    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5250   -0.5216   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8312   -3.0684   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1774   -2.1932   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3265   -3.0797    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5171   -1.8207    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8715   -3.4108    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8077    1.6002    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3182   -1.2964   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5244   -2.1219   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7265    2.1267    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9441   -1.6380   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1074    2.5641    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7416    0.7023    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9676    3.0975    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 22  3  0  0  0  0
-  8 12  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 14  2  3  0  0  0
- 10 11  1  0  0  0  0
- 11 13  2  3  0  0  0
- 12 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831026
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-19
-20
-12
-18
-2
-8
-17
-4
-10
-6
-15
-3
-16
-11
-14
-7
-9
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.2
-10 0.62
-11 0.12
-13 -0.05
-14 0.08
-15 0.1
-16 -0.15
-17 -0.15
-18 0.71
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.49
-28 0.15
-29 0.4
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.5
-4 -0.57
-5 -0.47
-6 -0.6
-7 -0.56
-8 0.3
-9 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 3 4 18 anion
-5 1 5 9 10 11 rings
-6 15 16 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.559
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.729
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17977947114258967367
-10595046 47 18336545031880533334
-11315181 36 18186802521460161188
-11405975 8 18408882932664061152
-12107183 9 17902502684798313026
-12236239 1 18113898252282653128
-12390115 104 18200606812769638873
-12403259 415 17917984001453388632
-12616971 3 16950005842155035420
-13073987 5 18410291406737566618
-13140716 1 18122352547723656859
-13167823 11 18335699468800113026
-14790565 3 18409450297690907596
-15042514 8 18194403518732779135
-15183329 4 18409727331718809552
-15196674 1 18411981351914535806
-15778101 99 18271811164431103313
-17844677 252 18339367456633112352
-19489759 90 18334856125594850793
-20281389 69 18335417959310884528
-20645477 70 17274833415587661998
-21033648 29 17845922009616765704
-21236236 1 18413107264669441509
-21267235 1 18409453621816480487
-21279426 13 18269558239225015606
-21315764 268 18339354270799021380
-220451 1 17894351060636117314
-22224240 67 18338527327208600473
-23402539 116 18271802406670845108
-23557571 272 18342179972816706700
-23559900 14 18339633567968622897
-23569943 247 17097197339322725394
-3004659 81 18409449168700064698
-335352 9 18410571817126656727
-34797466 226 17703237325256245108
-350125 39 18412826923722560465
-3545911 37 18412826898174146828
-4073 2 18114185280968939898
-4214541 1 18411136935448010684
-5104073 3 18409443709458937752
-5283173 99 18411697664961622272
-542803 24 17821451253386304220
-559249 180 18337949000491322746
-6327066 14 18117550722700389501
-7226269 152 18131071485078036792
-77779 3 18410574011712493716
-9996256 80 18343018908409434055
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-424.05
-15.24
-2.59
-0.73
-18.97
-0.04
-0.08
-2.27
-0.66
--3.51
-0.17
--0.43
-0.01
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-895.429
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987007.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987007.sdf
deleted file mode 100644
index 788271366dc3389773d11c0de634331b0f9abf17..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987007.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-49830759
-  -OEChem-10052120443D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -0.3251   -3.4026   -0.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5432   -2.9560    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8437    2.1196   -0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5721   -0.6609    0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7209   -1.7655   -0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9616   -2.9083   -0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0041   -0.5312    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6845   -0.3182   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3577    0.6142    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4323    1.0862   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1162    1.9873    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6454    3.4532   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9572   -1.8810    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4807   -1.8421    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7066   -1.0600   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3531   -0.7087    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7682   -2.4276   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9795   -0.6078   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5670    0.6997   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8380    1.8261   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8659    0.8416    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4080    3.0948   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4360    2.1102    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7070    3.2368    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3756   -1.4687    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7665   -0.4637   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3425   -1.0649   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7771    0.5341    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4164    0.5333    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0105    1.1912   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3730    1.1971   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0412    2.1557    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4673    2.7504    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0236    0.1910    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5926    3.6530   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9987    4.2234   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2283    3.5706   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0052    0.3003    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7216   -1.8506   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8286    1.7457   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4556   -0.0157    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8416    3.9720   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4466    2.2214    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1509    4.2245    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 38  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830759
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-8
-18
-4
-15
-7
-2
-12
-11
-23
-21
-3
-13
-19
-6
-26
-25
-9
-14
-17
-5
-20
-16
-24
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.11
-10 0.27
-11 0.27
-12 0.27
-13 0.71
-14 -0.05
-15 -0.01
-16 -0.15
-17 0.39
-18 -0.2
-19 0.05
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.81
-34 0.37
-38 0.15
-39 0.27
-4 -0.73
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 0.3
-6 -0.73
-7 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 1 14 15 16 17 rings
-5 5 6 15 17 18 rings
-6 19 20 21 22 23 24 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.9461
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.938
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18273217525601732536
-10615611 76 17677623114716963764
-10670039 82 18336269050177654628
-10871710 139 18339641269324844215
-10937287 8 18410853239804636835
-11059048 146 18056211163087307040
-11070050 100 16660936456568172570
-11595378 159 16732980865014472012
-11720765 8 17774169977475747798
-12107183 9 18263631876162950538
-12173636 292 18340196479262304278
-12390115 104 18272381853946961315
-12422481 6 17385723535124756293
-12596602 18 17240479247475486809
-12925494 130 17761207718352874985
-12978246 48 18336546019037969328
-13617811 41 18122047965532678319
-14251764 38 18338234989637021132
-14251764 75 18341905039186354169
-14429114 114 18195245744328503656
-14468879 13 18334583421147282523
-1454969 45 18412544311212252679
-14739800 52 18050270764514626072
-14790565 3 18268153067733791265
-14840074 17 17749399164879668285
-14848178 96 18340201890936460008
-14932702 115 18131350829893627696
-14950920 106 17022895718617904512
-15142526 21 18113622274305192163
-16760501 71 18409455756710781881
-17810953 82 18337955567306505184
-17834072 32 18411138013152226249
-17868525 174 17974277730191935882
-17959699 21 18412546504970090706
-20715895 44 18196363719629691257
-21302155 148 18409451388285969057
-21315764 268 18044935671691908941
-21734292 116 18410293652800247148
-21864079 5 18335139847308897158
-23227448 37 18413105061287928277
-23559900 14 17987514819314084278
-245318 6 18041579008220518300
-325973 47 17543342757293655804
-338550 245 18334860519763769252
-3472631 163 18413393111790926231
-5104073 3 18187359939512004570
-550186 72 18410011036280192125
-6034566 193 18339379546628629305
-6201320 77 13397497083210388597
-633830 44 18410289242338261446
-7064713 232 18408036308225578340
-7288768 16 17967255308064638643
-7808743 9 18411134757561760882
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.96
-13.1
-4.7
-0.97
-2.69
-0.3
-0.09
-12.56
-0.39
--1.35
--0.68
-1.12
-0.36
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1015.195
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987009.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987009.sdf
deleted file mode 100644
index 4c6865cd096cb48e09f5ae9aa48712a37ad119d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987009.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-49830565
-  -OEChem-10052115193D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -0.9398    3.1914   -0.6562 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7514    2.9608    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0068   -2.9424   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2680    1.4716   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4763    2.5750   -1.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6478    0.8281    1.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3960    0.9399   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6338    0.4448   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3711    2.2020   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1306    0.6963    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2689    1.7954    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2737   -0.8054   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9913    0.8060    1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0860    1.9158    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9799    0.2661    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5144   -1.9706    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6517   -0.8492    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0355   -1.1042    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8424    1.1352    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1332   -3.1798    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2705   -2.0582    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9534   -1.6055   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5112   -3.2235    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7604    0.6339   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8159   -0.7366   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9685   -3.3868   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8616   -0.2159    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2122    1.4877   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2675    1.8182    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9831    0.1799    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0968   -0.0107    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4411   -1.9690   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2687    0.0434    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3653   -1.7862    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8091    2.2051    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5426   -4.0877    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3432   -2.0923    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4312    1.3115   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9931   -4.1649    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5523   -1.0579   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8722   -4.4751   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9914   -3.1781   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7635   -2.9800   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 22  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830565
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-83
-5
-60
-24
-69
-96
-86
-33
-32
-63
-73
-35
-25
-87
-40
-18
-66
-110
-111
-27
-14
-108
-103
-91
-62
-10
-39
-99
-85
-48
-109
-7
-57
-31
-36
-104
-92
-45
-41
-67
-58
-79
-8
-101
-42
-44
-112
-2
-51
-107
-15
-43
-76
-64
-38
-97
-105
-88
-21
-102
-34
-49
-68
-3
-54
-71
-82
-89
-26
-13
-70
-50
-61
-93
-17
-78
-29
-30
-84
-20
-47
-37
-9
-106
-19
-22
-94
-100
-98
-55
-46
-56
-11
-16
-23
-81
-4
-74
-95
-90
-28
-59
-52
-80
-75
-12
-6
-65
-72
-77
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.11
-10 -0.15
-11 -0.05
-12 0.05
-13 0.44
-14 0.71
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.28
-27 0.15
-28 0.27
-3 -0.36
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-5 -0.73
-6 -0.73
-7 -0.01
-8 -0.2
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 1 7 9 10 11 rings
-5 4 5 7 8 9 rings
-6 12 16 17 20 21 23 rings
-6 15 18 19 22 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.1659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.939
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11056379 131 18261107435898748837
-117089 54 18129109931144932158
-11796584 16 18264762165314982840
-12107183 9 18340780303869588329
-12422481 6 17988925625955213047
-12633257 1 15697994163082423980
-13383661 66 18266470973461764283
-13402501 40 18341615940226032627
-1361 4 18411985724508300094
-1361 87 18198908011522865526
-13690498 29 18186236243007572445
-13911987 19 13912612632075915305
-13955234 65 17773586308189511320
-14251764 30 18413393133165561472
-14347332 77 18260545662655505981
-14420673 8 18341336600380454363
-14556957 393 14924210617446754927
-14790565 3 17616809938677077977
-14950920 106 16486412226011899651
-15230672 131 18046343024710625347
-15352257 5 18341897398017352586
-15510800 12 18271233942206405194
-15537594 2 17775560970842389684
-15799311 1 18269856270878347176
-17909252 39 18339364183757523360
-18608769 82 18339640152712598266
-20621476 21 18412829096422150215
-21307412 95 18268142063889948693
-21315759 148 18201151139465511280
-21682296 61 18272933821658632535
-21968339 14 13335002933572370384
-22849339 104 18188196599404872765
-22950370 63 18411985753971710472
-23379529 103 18410574006626313697
-23424784 1240 18413388748278577234
-23559900 14 18336817684915835877
-2748736 6 9295296014740245915
-3089732 80 18412826905989043634
-335352 9 18261102020698739279
-437795 70 18261679267501920331
-4394409 98 16385908771235387790
-439807 62 18409451362648014454
-44062 13 18336540521616369789
-4435113 14 18270976677591408550
-444735 86 18335406985316411930
-44880168 125 18059850679924882023
-46194498 28 18261390113424156412
-484989 97 18341902857839021614
-54583773 228 18409739440239803366
-56633871 153 18197497544616799719
-6823239 73 18339631309042393176
-6898599 12 17823126840103332941
-7237137 82 17676194780646232853
-7918774 8 18413112770411281179
-8217 86 18334859454178849944
-8863177 126 18271523190783537570
-9980921 52 17559369527112517343
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-512.24
-17.25
-4.35
-1.21
-5.84
-1.51
--0.12
-16.41
-2.6
--1.43
-1
-1.07
--0.14
-3.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1118.069
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987034.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987034.sdf
deleted file mode 100644
index 6ddf5cfc6cc0dcd84e699d0275e681ec1f494c09..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987034.sdf
+++ /dev/null
@@ -1,607 +0,0 @@
-15605335
-  -OEChem-10052115193D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -4.0072   -4.2683    0.4199 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3230    2.6651    1.5180 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0218    3.9117    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7858    1.8752    2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0655   -2.1046   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2329    1.5703   -0.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3692   -2.5696    0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2991   -0.4904   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3343    1.6669    0.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6424   -0.3033   -0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8912   -0.2415   -0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0317    2.9979    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1126    2.4200   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0787    2.1556    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1105    4.1065   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0313    3.5305   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9210    4.3727   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0089   -2.4523    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3998    0.1908   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4884   -1.8096    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9467   -2.8902    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4345   -1.8976   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7353   -2.2186   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7170   -2.4328    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3097   -2.7734    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7977   -1.7808   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7659   -1.6240   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4550   -1.0198   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8137   -0.5863   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1367    1.3212    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9687    4.7721   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8274    3.7487   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0622    1.9948   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8587    5.2348   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5849   -3.2477    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6282   -3.3230    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2771   -1.5656   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0356   -3.1154    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0837   -1.3719   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2282    2.0594    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3822    0.6704    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7711   -2.0130   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7992   -0.1497   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4166   -1.3456   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 19  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 29  3  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15605335
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-296
-90
-219
-235
-196
-137
-269
-319
-180
-238
-343
-43
-225
-213
-135
-265
-27
-133
-61
-117
-313
-181
-110
-2
-176
-134
-244
-263
-274
-74
-102
-345
-153
-285
-297
-212
-342
-233
-236
-333
-98
-278
-273
-19
-259
-131
-242
-220
-268
-332
-241
-249
-210
-306
-232
-175
-280
-164
-187
-65
-290
-182
-177
-339
-152
-54
-72
-62
-158
-211
-255
-258
-326
-189
-208
-257
-11
-337
-185
-115
-293
-109
-16
-85
-157
-301
-349
-101
-188
-67
-138
-328
-223
-215
-264
-7
-234
-155
-159
-191
-205
-289
-13
-320
-184
-341
-302
-300
-275
-103
-202
-321
-324
-312
-204
-174
-298
-142
-347
-59
-284
-68
-330
-17
-266
-303
-169
-125
-42
-260
-227
-231
-25
-254
-64
-252
-105
-286
-291
-127
-51
-52
-224
-351
-113
-48
-335
-44
-323
-228
-299
-340
-26
-99
-200
-86
-23
-173
-327
-4
-346
-322
-49
-199
-222
-94
-89
-57
-248
-209
-130
-272
-161
-121
-261
-167
-267
-22
-91
-178
-136
-73
-92
-251
-144
-88
-207
-350
-239
-281
-123
-172
-39
-336
-3
-81
-217
-60
-195
-314
-262
-24
-93
-214
-76
-151
-294
-70
-287
-132
-124
-198
-12
-221
-116
-71
-83
-38
-270
-111
-230
-63
-305
-58
-55
-29
-37
-120
-96
-243
-87
-95
-66
-253
-344
-165
-348
-310
-329
-41
-250
-40
-143
-229
-194
-295
-84
-237
-334
-279
-97
-156
-14
-283
-170
-28
-316
-141
-5
-315
-247
-190
-331
-30
-15
-309
-104
-80
-162
-168
-246
-118
-146
-240
-122
-307
-8
-160
-282
-245
-53
-126
-147
-179
-288
-119
-47
-45
-6
-271
-318
-193
-226
-20
-150
-206
-171
-338
-46
-21
-183
-148
-145
-201
-128
-36
-317
-112
-108
-256
-154
-218
-192
-166
-100
-78
-139
-33
-79
-308
-32
-129
-82
-311
-203
-77
-50
-140
-35
-149
-292
-325
-18
-56
-276
-34
-69
-114
-31
-197
-163
-106
-277
-75
-186
-107
-304
-9
-10
-216
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.11
-10 -0.62
-11 -0.56
-12 -0.01
-13 0.1
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.1
-19 0.72
-2 1.45
-20 0.41
-21 -0.15
-22 -0.15
-23 0.08
-24 0.11
-25 -0.15
-26 -0.15
-27 0.16
-28 0.48
-29 0.36
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.15
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.42
-41 0.42
-42 0.15
-5 -0.36
-6 -0.6
-7 -0.6
-8 -0.62
-9 -0.98
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 hydrophobe
-1 11 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 9 donor
-4 6 8 10 19 cation
-6 12 13 14 15 16 17 rings
-6 18 21 22 23 25 26 rings
-6 8 10 19 20 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00EE1E5700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.3951
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.914
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 17621600939913301062
-12156800 1 16807536613911002180
-12788726 201 18189054209341518179
-13402501 40 18341611559759687232
-14363568 33 18194415608410972840
-14647877 51 18269274745698006560
-14739800 52 18334563626250001266
-14765038 42 17984159075012446561
-14790565 3 17332813751280309329
-14931854 50 18337390422677258142
-14932702 115 18053936265318818312
-150020 26 17621041292831779162
-19319366 153 17678741125170141787
-20028762 73 16901301058942710727
-20531524 4 18196347274637674120
-20642791 105 17540518142529092363
-20642791 35 18411129247857549075
-20715895 44 15810295690783824645
-20764821 26 17761467224338868481
-21344244 246 17837761597804387455
-23559900 14 18193273212098982349
-238918 7 17911495891044478304
-469060 322 17826552965141538968
-5047190 69 18412257338624779280
-532947 4 18194672899059900735
-550186 7 18270129998024980110
-9981440 41 17182769979827828019
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-559.1
-9.56
-6.94
-1.48
-8.42
-5.08
-0.62
--8.53
--3.27
--2.01
-0.35
-1.07
-1
-2.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.277
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987054.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987054.sdf
deleted file mode 100644
index d4dd8841b455d023f80073c7d5229a39c3e13621..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987054.sdf
+++ /dev/null
@@ -1,402 +0,0 @@
-49830621
-  -OEChem-10052115193D
-
- 69 74  0     0  0  0  0  0  0999 V2000
-   -9.4024   -1.6056   -2.2161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5092   -2.3993    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1249   -2.8658   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4503   -0.7579   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1072    1.2344    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0132    0.5297   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7573    3.5094    0.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8639    5.0413    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3381    4.3224    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2158   -0.0520   -1.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3973   -0.6299    0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4390    0.5225    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4046   -0.5196    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9033   -0.1129   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2096   -1.8499    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7509   -1.2232    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2465   -0.8200   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8664    2.5651    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5171    2.7446    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0484    1.4548   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7935   -3.4028   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0197    4.0385    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2968    1.0706   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1951   -3.9322   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1617    4.7189    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7027    1.0778   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1925    0.6905    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0044    0.7053   -2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4942    0.3180    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9001    0.3254   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4573   -3.3011   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3164   -0.4736   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6907   -1.0532    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3384   -1.1328   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3967   -1.3909    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7328   -1.7952    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6591   -1.5283   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3492   -1.8617    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5109   -2.1615    2.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1475    1.3146    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1366   -0.0335    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6257   -1.2670    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9852    0.6588   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1561   -0.8337   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5008   -2.6501    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5065   -0.5099    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6862   -1.9955    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5120   -1.2860   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0349   -0.0824   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0730   -4.2233   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7424   -2.9865   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2729   -4.3325    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4219   -4.7259   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8099    5.5451    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0165    1.3718   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8910    0.6799    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6581    5.2771    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9908    3.5964   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3067    0.7159   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1516    0.0313    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5660   -3.6762    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7383   -4.0771   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1263   -2.4463   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3866   -0.0043   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9172   -1.3368    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3892   -2.1782    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8511   -2.4956    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2032   -2.9843    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0840   -1.2982    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 37  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 18  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 22  1  0  0  0  0
-  9 57  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 32  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 56  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 31 62  1  0  0  0  0
- 31 63  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 37  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 39  1  0  0  0  0
- 37 38  2  0  0  0  0
- 38 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
- 39 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830621
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-25
-33
-22
-65
-49
-56
-6
-30
-52
-42
-40
-9
-53
-43
-48
-46
-3
-34
-5
-50
-32
-29
-63
-41
-58
-23
-4
-61
-8
-38
-64
-31
-20
-19
-10
-18
-21
-36
-14
-47
-60
-12
-27
-11
-37
-54
-24
-7
-28
-62
-16
-39
-26
-15
-59
-13
-57
-51
-66
-17
-35
-45
-44
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.58
-11 -0.57
-12 0.26
-15 0.28
-18 0.11
-2 -0.56
-20 0.23
-21 0.28
-22 0.41
-23 0.05
-24 0.28
-25 0.47
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.56
-30 0.1
-31 0.28
-32 0.56
-33 0.23
-34 0.14
-35 -0.15
-36 -0.14
-37 0.18
-38 -0.15
-39 0.14
-4 -0.28
-5 0.31
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.4
-59 0.15
-6 -0.71
-60 0.15
-64 0.4
-65 0.15
-66 0.15
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-1 9 cation
-1 9 donor
-3 10 11 32 cation
-3 5 7 18 cation
-3 7 8 25 cation
-5 4 11 32 33 34 rings
-5 5 6 18 19 20 rings
-6 12 13 14 15 16 17 rings
-6 23 26 27 28 29 30 rings
-6 33 34 35 36 37 38 rings
-6 7 8 18 19 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7781
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.526
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18041006184823527731
-10411042 1 18340765958399523372
-10533779 47 18263091049949678227
-11411753 29 18334007289834358349
-11607047 191 11023819566797858468
-11672396 167 18271235106601693439
-117089 54 18337673018904014000
-11761917 87 18335709355936258627
-12013929 2 18187919553209026085
-12133447 93 16660630870583999887
-12342043 65 18186792591417262837
-13673619 4 18186232935772088885
-13692115 27 18341892953391261612
-13782708 43 18113606911634357293
-14359421 15 17894909573551589554
-14400156 188 18408323293883174394
-14965480 1 17531541966051148267
-15131766 46 17623839529231490781
-1577012 14 17416980607194864481
-19246450 95 17845377648566910273
-19301679 30 18272089345209914092
-19315958 150 18117560841268330873
-20505436 4 17484804067126242452
-20771845 65 18131347519149042984
-20982279 24 18114475513257542195
-21130935 74 18195528323733697555
-21781055 127 16271106919527302485
-21814621 53 18188200005804918913
-21927370 108 18342175514888781016
-22033318 11 18058754475870311145
-23569943 247 18412541007860961679
-23729398 52 18338801225963785820
-25242607 90 18201427070214526490
-255183 451 18409726262393895964
-306946 40 12895076181243317099
-3918712 181 8358249350714181590
-4330586 98 17458641007981180478
-4403749 210 9583218570501652557
-4461854 278 17774997978299090086
-45377200 153 16009322015265511257
-54039377 194 18410011001703896974
-57527295 17 17605267368608305856
-58083652 198 18270958064315944921
-58260988 647 18408044021950003401
-6058803 2 17127030679986583229
-636775 8 17821732710482097247
-6691757 9 15625645142649718853
-9831232 110 17313094285556184491
-9962374 69 18270951461784938887
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-752
-36.25
-5.47
-1.84
-7.02
-5.86
--0.19
--60.31
--4.7
--14.36
--1.39
-5.11
--0.83
-3.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1637.84
-
-> <PUBCHEM_SHAPE_VOLUME>
-411.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987073.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987073.sdf
deleted file mode 100644
index 940362d86d60dd3cc47bf3f3433451095174e2eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987073.sdf
+++ /dev/null
@@ -1,438 +0,0 @@
-49830475
-  -OEChem-10052115193D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -5.1488    5.5887    0.3789 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3555   -1.0240   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9853   -0.4702    0.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5041   -4.1619   -0.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3525   -3.1204   -0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0241   -0.7760   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6653   -2.2941   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5991   -1.4314    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1904   -2.4354   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1910   -3.8186   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2061   -2.5196    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0275   -1.7648    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5497   -2.0717   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4630   -1.8544    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0278   -4.5899   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1767   -3.9079   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7374    0.6228    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6451   -0.6898    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1015    1.6803    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3578   -0.3259   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1588    1.4657   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3800    2.8729    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5543    1.1401   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4947    2.4435   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7157    3.8507   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7732    3.6360   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7570    1.6359    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5352    2.0202   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9408    3.0116    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7189    3.3959   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9217    3.8916    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0321   -0.6833    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0529   -5.6681   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0940   -4.4922    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6436    0.2073    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1482    1.0538    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9794   -0.0266    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8876   -5.0888   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2947   -0.0920    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7333    0.5438   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5526    3.0520    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3188    2.2769   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1536    4.7791   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0348    4.3975   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5616    0.9673    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5971    1.6811   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8828    3.3837    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9193    4.0706   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830475
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-118
-59
-29
-84
-95
-78
-112
-85
-34
-68
-75
-73
-51
-60
-56
-79
-54
-111
-102
-7
-71
-130
-52
-11
-70
-117
-49
-41
-47
-64
-106
-37
-21
-57
-88
-82
-110
-55
-31
-107
-136
-77
-137
-89
-109
-6
-104
-93
-134
-97
-35
-22
-62
-74
-23
-125
-69
-40
-96
-138
-94
-30
-26
-14
-45
-108
-81
-92
-86
-135
-80
-25
-66
-53
-100
-28
-67
-72
-105
-101
-76
-39
-63
-2
-13
-114
-17
-116
-61
-12
-115
-113
-139
-83
-46
-3
-43
-122
-19
-124
-126
-90
-65
-44
-98
-121
-133
-103
-4
-131
-36
-87
-132
-91
-129
-33
-24
-128
-127
-58
-42
-119
-9
-16
-10
-38
-48
-5
-32
-123
-27
-120
-99
-18
-15
-8
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.18
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.31
-30 -0.15
-31 0.18
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-38 0.27
-39 0.37
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.71
-6 -0.49
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 6 donor
-5 3 7 8 14 18 rings
-5 4 5 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.472
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18261401095576768604
-10883706 163 18260822692283088821
-10917259 128 18050556637849779352
-10917259 69 18409733963908613148
-11059845 2 18123155058094334930
-11273773 38 18410855421695671528
-11410812 94 18120392097597687380
-11761917 142 18196644323562186032
-11801155 225 18115604758522864212
-11828042 163 18197506134809296316
-11828042 53 18265906925020815684
-11973864 155 18128276505198797169
-12107183 9 18263346046189784498
-13627167 48 18270983279082047736
-13944108 23 17980765930905740512
-14251764 75 18410578370424018825
-14347329 18 18339918333391020402
-14747282 540 17400368840990878174
-14790565 3 18410854352026599440
-14849402 71 18121217584756000202
-14932702 115 18059572524846810272
-15274700 147 17396442953189402316
-15320467 1 18339077206653691825
-15400415 2 18339920403333999033
-155225 5 18194963169808146456
-16708801 149 18340188709734875449
-16990350 14 18410570648431529818
-18393751 57 18334299760723691179
-19053607 189 18339069389628454504
-19302320 297 18192713336788289792
-20691028 202 18340201899822105489
-21133410 127 18043251249453233636
-21859007 373 17912917577413286960
-22033318 11 18041827442899881936
-23516275 100 17045407429124076329
-23569914 152 10348004186434077038
-245318 6 18114757000354257084
-24893989 43 11855544647269870637
-3146121 3 18412824661098105001
-3146122 72 17537980487416680709
-437795 171 18190453853321472677
-437795 96 17898841345401524133
-4487111 67 18267300009450065000
-4756088 132 11568193807380268833
-50080093 196 17823128102770865712
-5047190 36 18187093844634443476
-5047190 48 18408600340347468276
-5219985 13 18342172254554994167
-53794403 172 18267587905423364927
-550186 7 18129384967511608790
-550186 72 18050565437393164727
-5951187 136 18127982909913333310
-59584819 99 16613649515882843305
-6036956 94 18409160005558198237
-6058803 2 18264465413061732970
-6176135 31 18266169531123928713
-636783 38 14811613368152939001
-6608658 132 17910946169247820654
-6673363 416 17327753193942890420
-7808743 9 18411131480528633522
-9849439 229 18408889512221889519
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-604.08
-17.47
-8.33
-0.95
-4.45
-1.17
-0.05
-25.93
--0.77
--4.82
--1.11
-1.2
-0.48
--2.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1338.445
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987143.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987143.sdf
deleted file mode 100644
index 26c8e84fcad44ec7e9e0936b2a40c44f10c5cc6b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987143.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-49830923
-  -OEChem-10052120443D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-    1.8440    0.3243    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6853   -0.8853   -0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0353    0.4502   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7724    2.5005    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4051   -0.4114    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4833    0.6065    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3712   -0.9553   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8499   -0.1115    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1288   -1.7809   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4515   -2.0370   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9269    1.1566    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5273    0.0402   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5381    0.0202    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8932    0.3237   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9038    0.3036    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5814    0.4554   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1777    1.6465    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5828   -2.6010   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8226   -3.0556   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0051   -0.0599   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0242   -0.0955    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4208    0.4418   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4399    0.4062    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6448    0.6761   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5764    3.1202    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8692    2.9623    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3 11  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830923
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.33
-10 -0.11
-11 0.27
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.34
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.34
-4 -0.88
-5 -0.03
-6 -0.18
-7 0.14
-8 0.03
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 donor
-4 1 3 4 11 cation
-5 1 2 3 7 11 rings
-6 1 5 6 7 9 10 rings
-6 8 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.9231
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.484
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18187359892314557173
-11471102 20 18410573968277608574
-11543360 7 15697717116132417512
-11578080 2 17271125819091888585
-11615757 297 18342458132062613011
-12236239 1 17703789198224791371
-13140716 1 18337669836433734634
-13581323 91 14996284712769950267
-13583140 156 16516505828734938572
-13705890 14 13039189216854137578
-14251717 144 18341327820886942214
-14289901 80 16443351982991396139
-15219456 202 18040435460630126503
-15309172 13 18409169913425088435
-15342168 16 18263371454609541829
-15375358 24 17822006489372532191
-15653759 3 17095244717765417321
-15775835 57 18273495684610359317
-16945 1 18410856521206987266
-17834072 33 18343297085668731191
-1813 80 17627523626985274518
-18175812 5 17894351089899015639
-18186145 218 18342179981248177740
-19049666 15 17532928290823948695
-19422 9 17775283854962312495
-200 152 18272363166623143631
-20279233 1 17748830692009376955
-204376 136 18336830887180664302
-20645477 70 18337102354926195775
-21065201 7 16081369614139288259
-21499 59 18341048605142085591
-21639500 275 18340759420683325749
-2255824 54 18342741762986916494
-22854114 111 18410575080373392872
-22854114 59 18333453149037338035
-231179 274 18187078447223100422
-23402539 116 16773793671432665472
-23402655 69 18272366438982216765
-23557571 272 17022905619155447983
-23559900 14 16588301618841544658
-25 1 18410575102138464142
-2748010 2 18194128632061249078
-3060560 45 18342457011203204550
-474 4 18341612658881126424
-57096353 35 17703500069574252549
-602551 16 16226343597815633683
-633830 44 18130239206388861357
-77492 1 17703788090002020131
-8272917 22 18199191694102203495
-9971528 1 18060136506077119558
-9981440 41 16837942710476708392
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-309.35
-8.23
-1.66
-0.98
-2.63
-0.07
-0
-2.21
-0
--2
-0
-1.24
-0.05
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-688.474
-
-> <PUBCHEM_SHAPE_VOLUME>
-162.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987261.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987261.sdf
deleted file mode 100644
index cfc9ea2f0a64fc295252539af4117627abd39c67..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987261.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-49830306
-  -OEChem-10052115193D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    0.3967   -4.4417   -1.0021 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6948   -0.5486    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2290    1.9705   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5578   -2.5298   -0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0578   -0.2534    1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8004    1.7270    0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2221    1.3545    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7667    0.8239    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9135    1.2430   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1900    2.8258    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0599    0.5564    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5080   -1.2479   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8646   -1.2661    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1091   -0.6176    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3348   -0.5770    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6970    0.5415   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9105    0.7414    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9686   -1.0847    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8542   -2.5864   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3722   -3.1674   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3440    1.4582   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2300    2.4991   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4093    2.5794   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3484    0.9071    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1692    1.4643   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9388    1.6276   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0032    0.1941   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8044    2.9053    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1935    3.2658    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5464    3.4423    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5974    0.5769    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0673    0.9779    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1735   -0.4925    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5424   -1.0583   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2416    2.9695   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7434    1.8519   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3084    0.4499    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9094   -1.9320    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7672   -3.1592   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8485   -0.3570    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4145    1.3677   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0016    3.2320   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1117    3.3846   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830306
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-120
-27
-87
-126
-125
-97
-16
-105
-116
-78
-92
-93
-38
-103
-80
-40
-85
-64
-75
-102
-22
-73
-44
-108
-112
-46
-89
-48
-94
-3
-70
-62
-84
-12
-91
-114
-61
-121
-107
-60
-82
-98
-109
-32
-127
-50
-72
-59
-9
-124
-10
-128
-15
-81
-49
-76
-45
-37
-86
-66
-117
-35
-65
-77
-47
-23
-74
-101
-26
-14
-100
-111
-39
-119
-31
-41
-90
-57
-25
-122
-43
-33
-55
-2
-63
-30
-67
-110
-8
-56
-20
-36
-118
-68
-95
-83
-51
-29
-104
-58
-52
-71
-96
-11
-24
-28
-79
-54
-69
-5
-18
-115
-6
-42
-34
-1
-88
-13
-21
-99
-106
-53
-123
-19
-7
-113
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-12 0.41
-13 0.05
-14 -0.05
-15 -0.15
-17 0.11
-18 -0.3
-19 -0.15
-2 -0.87
-20 0.5
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.99
-34 0.4
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 2 4 12 cation
-3 7 10 11 hydrophobe
-5 5 14 16 17 18 rings
-6 4 12 13 15 19 20 rings
-6 6 16 17 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A200000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.1033
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18271823353268208179
-10319926 262 17894911776589477266
-105312 117 18341893034783831884
-10670039 82 18189065338181777916
-11552529 35 16662902594170807682
-11595378 159 16009034942976073204
-12173636 292 18267860764996626726
-12403259 118 18186513332659117472
-12403259 415 18411146805019047866
-12422481 6 17821724996973840284
-12549972 3 17389970875697255131
-12596602 18 15864355791166105201
-12633257 1 16950001421995799917
-12769317 202 18272078358150788696
-12892183 10 17676486172359447906
-12978246 48 18333734649652906236
-13134695 92 17620188733207896567
-13544653 18 8358262548921231034
-13583140 156 16878765146227389978
-14251764 30 13757208874731037525
-14341114 328 17022904583641581216
-14468879 13 18333453119025431873
-14932701 244 16984306326531955037
-14950920 106 16950552342173126096
-15403338 16 16660907933622138137
-17980427 23 17676774253412357503
-1813 80 12468923022651429306
-20645477 56 18270406121640529450
-21033648 29 18342449379025408944
-21302155 148 18187930629091776116
-23559900 14 18124029035903496219
-27216 239 18333728044203396169
-312425 83 14979687580480475000
-314173 85 11025788804158683226
-3298306 158 18412824668511172188
-3729539 64 17983607159610828326
-474 4 18271236106595167795
-5104073 3 18189060789964022169
-621550 34 18337684031485471979
-633830 44 17489601051399399576
-7064713 232 18333731329579681780
-7399639 24 18409459076831388515
-7808743 9 18120100726277217436
-9862522 239 18334848454746369588
-9925002 15 17689443010770901855
-9981440 41 18338505374875960979
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.15
-10.81
-4
-1.37
-5.84
-2.88
-0.03
--10.98
--1.75
--0.17
-1.66
-0.42
--0.42
-1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-956.444
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987359.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987359.sdf
deleted file mode 100644
index 6e6204201283f7073043841451dd1e356c5f1689..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987359.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-13984334
-  -OEChem-10052115193D
-
- 51 53  0     0  0  0  0  0  0999 V2000
-    1.6940   -2.1927   -0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1791    2.4393   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8774   -0.6252    1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9803    0.1228   -0.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2572   -0.5960    0.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6833   -0.2714   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7187    0.3623   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1906   -0.9136   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0877    0.4849    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0666    1.5203   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8844   -0.6661    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2356   -1.0658   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3700    0.0029   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4982    1.4170   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9989   -2.0533   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3426   -1.9262    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6287    1.7556    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3052   -0.1242    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4884    2.7819    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1786   -1.6459    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8334    2.8957    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6169   -1.1415    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9130   -0.0384   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5892   -0.4049    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3692    0.3965   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0294   -0.5143    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6375    0.8843   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4738   -0.8701   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5995   -3.0474   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9268   -2.8383    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6720    1.9107    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2065    0.7598    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0121   -0.9952    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1095    3.6869    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5921    0.2244    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0171   -2.0487   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0548   -2.4664    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2636    3.8747    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8214   -0.7668    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2952   -1.9865    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6879   -0.3972   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2783    0.8358   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9498    0.5367   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5008    0.4552    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3369   -1.2945    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6205    0.7896    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5603    1.1834   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0386   -0.4419   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1820   -1.3924   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3321    0.3759   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6278   -1.4362    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3 26  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13984334
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-12
-32
-6
-21
-26
-27
-29
-7
-22
-24
-14
-17
-3
-11
-19
-28
-5
-9
-31
-25
-23
-20
-15
-4
-10
-13
-8
-18
-16
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.09
-11 0.1
-12 0.54
-13 0.3
-14 0.54
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.27
-19 -0.15
-2 -0.57
-20 0.37
-21 -0.15
-24 0.27
-26 0.28
-29 0.15
-3 -0.68
-30 0.15
-31 0.15
-34 0.15
-35 0.4
-38 0.15
-4 -0.42
-43 0.36
-5 -0.87
-51 0.4
-6 -0.9
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 25 hydrophobe
-1 3 acceptor
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-6 4 7 8 10 12 14 rings
-6 7 8 9 11 15 16 rings
-6 7 9 10 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00D5624E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.3277
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.97
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18273209821163464010
-10319926 262 18270389492260473690
-106641 1 14692568836480354671
-10674148 151 13912598360194886206
-10967382 1 18196948870764768541
-1100329 8 18266464384976273139
-11796584 16 17022908981656340523
-12236239 1 17822014199376957292
-12838862 33 18341319042195380759
-13140716 1 18196658612305741322
-13540713 4 17914062997376368526
-13862211 1 18340210786304340343
-13914758 101 16877941607433003455
-14117953 113 18342742918506699271
-14790565 3 17185885428677398445
-15131766 46 16736384064272251036
-16087824 20 18339644431191439765
-1813 80 17168434753821385486
-20642791 13 18199479783376093961
-21267235 1 18338248131835799326
-21792934 111 18411974780562416776
-22224240 67 16988843886872085702
-23402539 116 18272089426787873647
-23559900 14 18267304412324085361
-24771293 8 18060146418413551513
-249057 3 9439395835771302442
-3004659 81 18186802517244536045
-3009799 131 18409166611048587215
-335352 9 18410295843575862271
-3383291 50 18334862740135514714
-350125 39 18411143557992415989
-4325135 7 14261348068163234471
-4340502 62 14261362348845208749
-5104073 3 18127417757164051650
-59755656 215 18410860940807579943
-6138700 20 18408042922839126491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502.52
-19.53
-2.53
-0.9
-14.54
-1.43
-0.01
--6.73
-4.03
--1.38
-0.09
-0.58
--0.07
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1068.404
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987430.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987430.sdf
deleted file mode 100644
index 3050db8dc6a740f802d9d57a1dec95964406f441..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987430.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-49830704
-  -OEChem-10062121533D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    7.1967    0.2122   -0.1570 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7364    1.3258   -1.3210 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8096    1.5622    0.8336 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3204    1.4041   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6620    0.1733    0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5544    3.1843   -0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3668   -0.9203    0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6210   -0.1797    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8234   -0.7575    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2918   -2.1626    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0177    0.8472    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4623   -0.4762    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5207   -2.8657   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9465    1.9054    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6536    1.1587    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7438    0.2799    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3015    1.5954    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9650   -4.3086   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2465    2.4756   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2284    3.4425   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7410    0.3312    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7524   -1.2059    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9340   -0.5012   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1329   -2.5317    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4168   -1.7938    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4925   -2.8228    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8972    0.6279   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5615   -2.7272    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2193   -2.1762    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7779   -1.3158    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2795   -2.3259   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5983   -2.8483   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8112    0.0823    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0426    2.3901    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2095   -4.8863   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9049   -4.3618   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1211   -4.7820   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2325    2.8315   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9680   -0.7851    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9716    4.4897   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7556   -1.7258    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4074   -3.3309    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4773   -2.0202    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8310   -3.8496    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830704
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-17
-70
-27
-63
-59
-18
-62
-34
-73
-4
-68
-39
-40
-11
-32
-71
-52
-20
-6
-12
-44
-50
-19
-57
-14
-38
-21
-53
-69
-54
-31
-16
-51
-30
-13
-9
-43
-56
-66
-65
-36
-72
-61
-48
-55
-74
-8
-35
-41
-60
-37
-42
-64
-22
-33
-58
-3
-47
-49
-45
-2
-23
-7
-28
-29
-26
-5
-15
-10
-25
-24
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.34
-10 0.14
-12 -0.15
-14 0.31
-15 0.12
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.34
-20 0.16
-21 0.69
-22 0.43
-23 0.17
-24 -0.15
-25 -0.15
-26 -0.15
-27 1.16
-3 -0.34
-30 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 18 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 6 11 14 15 19 20 rings
-6 8 22 23 24 25 26 rings
-6 9 11 12 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.2476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.756
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18267021855558791911
-10595046 47 18335140865031569042
-10835480 77 18263638481121323685
-11476731 50 17629749330466821663
-11524674 6 16988556871714539791
-11963148 33 18409722985139131370
-12107183 9 17254553803701710648
-1361 4 18412544293183941102
-13631057 29 18412825815473233731
-14168556 18 18268143348254046376
-14429380 30 18265053716486118379
-14461889 52 18411131459828965202
-14659021 117 18261388992706471075
-15196674 1 18336548192649506488
-15250474 111 18117265974336074547
-15803439 3 17537403291086873413
-16087824 20 18337670808162440853
-16110190 28 18341337704228916171
-17844677 252 18265903449689307944
-18608769 82 18413103979077690544
-20511986 3 17822846473237882247
-23559900 14 18410566293514682769
-239999 70 18198345053328130166
-3246875 12 18339639053443583392
-335352 9 18410289213069633629
-34797466 226 17989211408831568188
-4073 2 18041289789786648130
-4214541 1 18192431870412387473
-4325135 7 18334860498240940348
-4461854 278 17915472803165315855
-497634 4 18336267817021380741
-5104073 3 18267300941810948392
-550186 72 18410292519071364597
-6431902 208 18335421309448971379
-67856867 119 18260275178089000236
-7970288 3 18267300031721661655
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.03
-18.74
-4.26
-0.73
-15.67
-1.89
-0.06
-8.18
-0.89
--6.48
-0.66
-0
-0.1
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1101.386
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987448.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987448.sdf
deleted file mode 100644
index a56719bfa8a01471c766cc971f4fdfbd0d20afe4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987448.sdf
+++ /dev/null
@@ -1,236 +0,0 @@
-49830311
-  -OEChem-10052120443D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -3.5349   -2.5947   -1.0490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2639    1.6993   -1.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0140    0.2916   -0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6430   -0.3114    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9344    1.7544    1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4594    0.5841   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6091   -0.1240    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7172    0.5974   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9322    0.2809   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8932    1.7015   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8490   -1.3037    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7637    1.1738    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4545   -0.9079   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1745   -1.6675    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0993    0.8339    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1857   -0.8532    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8040   -1.1547   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3561    2.5002   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8511    2.4023   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0363   -1.9187    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3811    2.1080    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8295   -1.6224   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4103   -2.5699    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2249   -1.1218    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5178    2.3566    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9083    1.4988    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830311
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-10 -0.3
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.41
-16 0.16
-17 0.49
-18 0.15
-19 0.27
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.57
-4 -0.62
-5 -0.9
-6 -0.05
-8 0.11
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 donor
-3 4 5 15 cation
-5 2 6 7 8 10 rings
-6 3 7 8 11 14 16 rings
-6 4 9 12 13 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.7115
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.709
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18410854365312622923
-10616163 171 18342176704088683743
-11578080 2 18122593228384357757
-11769659 78 18409721898042004175
-11806522 49 18336538438884220350
-12236239 1 18410576192780478537
-12251169 10 18338800017911235625
-12346177 29 18059846256165725527
-12500047 106 17988639645319996449
-12553582 1 17896313628298217730
-13538477 17 18343021094790322281
-13583140 156 16343407449900640222
-13705890 14 14562813214539520002
-13760787 19 18411426111037215588
-13760787 5 17676210169614001678
-14144814 61 18408603651729816728
-14178342 30 18271238335467384054
-14576447 43 18262793102987734502
-15099037 8 18337949103649581271
-15375462 189 18186801336123014864
-15669948 3 18202286948177818807
-15842332 3 18337122266547281597
-16752209 62 18059849602066984151
-16945 1 18269552732681166564
-1813 80 17750809752915398566
-18186145 218 14418135101784239436
-19422 9 18410575119054654326
-19433438 48 18336254661493971850
-200 152 18336818801469845207
-20279233 1 15913611657411519693
-20281475 54 18409441471417277686
-20361792 2 17749384836899812526
-20645477 70 17458337584866836926
-21267235 1 18336273395999034810
-21634736 98 18120088635522234014
-22112679 90 18412829100769858693
-22445834 79 18407760335064822955
-2255824 54 18114751546215003460
-22646028 28 18409725196629881823
-232386 152 18202280333458755885
-23402539 116 17749100046725405026
-23463225 33 18335702719546803358
-23557571 272 17132123441757588465
-23559900 14 17488756583915227116
-23598291 2 18336553810171292100
-2748010 2 17400925198106176453
-312423 11 18336275646857089367
-474 4 17971477540269205404
-5104073 3 18410574002558252528
-573450 72 18343861117378904491
-603831 33 18125158483521358135
-6992083 37 18408889499368590597
-7097593 13 18338796697896377586
-7615 1 18410855507684343941
-77492 1 18410296929770051637
-83771 10 18040714723682777516
-84936 182 18123758814010515976
-9981440 41 17471572604121211440
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-331.8
-7.87
-2.15
-1.1
-0.17
-0.56
--0.05
-1.99
--1.27
--1.29
-0.23
--0.24
--0.08
--2.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-735.042
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987533.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987533.sdf
deleted file mode 100644
index c100ed3502c4f6dec1535608dea4f1f181f2a6ec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987533.sdf
+++ /dev/null
@@ -1,349 +0,0 @@
-36559462
-  -OEChem-10052115193D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -2.6534    0.9807   -2.1762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7585   -0.9081    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2800    1.1987    0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0625   -1.8853   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3812   -1.7243   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3667   -0.7131   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6243    0.8859    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3174    0.2928   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1011    1.0798    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0104   -0.4562    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3189    0.3315    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5583    1.9156    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9140    1.6360   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8023    0.3177    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5324   -0.3979   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6391    0.2395   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1350   -0.2784    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7756   -0.4624   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2716   -0.9802    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5918   -1.0723   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0645    2.0637    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1753    1.2863    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3476   -1.3020    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2447    2.9555    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0740    2.1941    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6313    2.4451   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6973   -2.8286   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5217    0.0120   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8991   -0.2189    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0390   -0.5436   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9068   -1.4557    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4767   -1.6191   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 26  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-36559462
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-76
-44
-94
-66
-26
-77
-25
-93
-41
-6
-51
-59
-97
-23
-39
-42
-58
-74
-91
-65
-75
-11
-83
-18
-92
-14
-35
-37
-9
-95
-70
-27
-46
-17
-72
-40
-8
-30
-15
-5
-87
-53
-62
-57
-34
-81
-19
-31
-90
-89
-63
-86
-49
-2
-73
-55
-47
-80
-32
-3
-82
-45
-64
-85
-52
-98
-71
-28
-33
-68
-43
-54
-88
-4
-69
-67
-10
-56
-50
-16
-24
-60
-96
-48
-38
-61
-12
-29
-7
-36
-79
-84
-22
-21
-20
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.15
-14 0.57
-15 0.14
-16 0.18
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-23 0.15
-24 0.15
-25 0.37
-26 0.15
-27 0.27
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-4 0.3
-5 -0.71
-6 -0.15
-7 0.12
-9 0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 4 5 6 8 15 rings
-6 11 16 17 18 19 20 rings
-6 6 7 8 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-022DDA6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.4235
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.613
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 16298386872559612481
-10498660 4 16226035678873227781
-10670039 82 15357972314006566118
-10912923 1 17346324833676897329
-11089746 13 13406796644661311630
-12236239 1 17632300085520267449
-12390115 104 17241594028456331565
-12403259 415 18040432200549716229
-12596602 18 16271926021457000986
-12616971 3 17704072910399662285
-12633257 1 15267337453036435221
-13167823 11 18060984263147603241
-13533116 47 18202003252708531312
-13668630 136 18343023289344881774
-13760787 5 18272934946655013041
-13862211 1 18339924823324364226
-14350574 20 18335704952940281761
-14528608 73 12757154605620060698
-14573314 32 17385439903768279735
-14863182 85 16702311131198866174
-15188451 53 14979661231262016437
-15788980 27 18131632270467848881
-15961568 22 16443913911128380164
-17349148 13 18059860553879868450
-17844677 252 18411423912214874837
-17857418 61 17989766704752087743
-17870717 6 17385443224548087395
-1813 80 18060430126673457989
-18186145 218 18040152907221213441
-19377110 9 17346593106161536632
-19489759 90 16081085978630367177
-19784866 170 11095882674624104960
-200 152 18273496766799868617
-20028762 73 18060419093166485366
-20645477 70 18410298004129073618
-21033648 29 18114168757364802885
-21150785 3 16950290640993542062
-21267235 1 18271255954061120002
-22061861 79 18260828198151255743
-221357 26 18261105270871144037
-22393880 68 17968086491499566947
-22646028 1 17989487420008303104
-2297311 6 17095246930227358739
-23402539 116 18131071506737281385
-23503953 91 14117512177389154217
-235170 7 17822286860131399295
-23522609 53 17843717501367041960
-23557571 272 17385727980668750805
-23559900 14 18188209908922902048
-23596394 208 17894906300368900938
-29717793 49 18273497857668885628
-314194 84 18201721760161710570
-3268164 11 16443335490797066607
-3411729 13 15338257113048661304
-341906 21 15285628898105365029
-34797466 226 17023194863221581839
-351380 3 17775286058137980534
-46194498 28 17822012055566168228
-465052 167 18130794460172403502
-5104073 3 18202284658849740848
-5281201 14 18113337513805236740
-559249 180 17775284929205003773
-573450 72 16917352528358179201
-59755656 215 17676203563812265635
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-392.65
-14.22
-1.62
-1.28
-1
-0.02
--0.46
--5.45
--1.95
-1.66
--0.06
--1.97
-0.23
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-853.282
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987535.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987535.sdf
deleted file mode 100644
index 11be4663986d1b033f170c8e5864adf477c1c290..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987535.sdf
+++ /dev/null
@@ -1,477 +0,0 @@
-44632634
-  -OEChem-10052115193D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -4.0288    2.0634   -1.3179 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4925   -2.6992   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0569   -1.7328    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7487    0.7880    1.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3895   -1.3655    0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0890    1.2001   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2763   -1.5545   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0983   -2.4812   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5543   -0.6433    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8280   -0.8841    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5780   -0.3639    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9110   -0.0607    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8301    0.2460   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3250   -1.9824   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5036    0.2830    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9650    0.7730    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7576   -1.5221   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8387    0.1395   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1720   -0.4601   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9786    0.5674   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0418    0.9458   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0420    1.0743   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6475    1.5038    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2750    2.8667    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3990    3.2986   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1489   -2.1757   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0416   -0.9444   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3611   -3.2165    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1551   -3.0424   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4999   -0.0214    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0648   -1.4817    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7667    0.3017    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1637    0.2134    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4076    1.1190    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2436   -0.8428    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8867   -2.5192   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3869   -1.4705    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0000   -0.2501   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2184   -0.6266   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5767   -0.5828   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0323    0.5070   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9384    1.4131   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3273    0.9654    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6318    3.4984    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9585    4.2804   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 18  1  0  0  0  0
- 15 33  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44632634
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-155
-33
-160
-44
-21
-105
-187
-56
-9
-189
-162
-165
-85
-145
-137
-170
-117
-154
-106
-168
-138
-112
-128
-54
-176
-142
-48
-51
-197
-7
-74
-126
-186
-119
-60
-151
-193
-153
-94
-67
-134
-185
-23
-113
-42
-109
-32
-121
-101
-124
-169
-174
-173
-136
-166
-31
-184
-181
-41
-73
-183
-64
-50
-180
-79
-59
-70
-88
-143
-171
-100
-196
-104
-76
-127
-107
-96
-123
-175
-179
-78
-52
-125
-131
-133
-58
-3
-92
-63
-25
-178
-115
-45
-164
-177
-80
-11
-156
-77
-144
-66
-20
-16
-22
-62
-95
-61
-30
-12
-19
-2
-200
-159
-93
-90
-72
-132
-103
-161
-182
-129
-10
-27
-199
-120
-34
-111
-190
-84
-36
-65
-163
-102
-114
-191
-97
-149
-71
-99
-68
-98
-152
-110
-29
-89
-18
-122
-57
-83
-43
-28
-37
-167
-87
-148
-4
-195
-35
-108
-39
-135
-147
-75
-53
-14
-150
-55
-116
-91
-158
-139
-69
-140
-130
-118
-24
-172
-86
-157
-26
-49
-15
-188
-146
-47
-17
-6
-13
-194
-38
-81
-198
-8
-141
-46
-82
-192
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 0.44
-11 -0.29
-12 -0.05
-14 0.69
-15 -0.3
-16 0.11
-17 0.3
-18 -0.15
-19 0.18
-2 -0.57
-20 -0.15
-21 -0.14
-22 0.16
-23 -0.15
-24 -0.15
-25 -0.11
-3 -0.66
-32 0.15
-33 0.15
-34 0.27
-35 0.37
-38 0.15
-4 0.03
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.73
-6 -0.57
-7 0.14
-8 0.3
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 1 21 23 24 25 rings
-5 4 12 13 15 16 rings
-6 3 7 8 9 10 11 rings
-6 6 13 16 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A90A3A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.5726
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10429389 16 17487917626098992644
-105312 117 18272930527186543199
-10615611 76 17749119889242392749
-10670039 82 18410012143574029117
-11135609 149 16486141578889958692
-11475781 23 17775560910549661608
-11796584 16 10159710087681768403
-12390115 104 18342462517604004491
-12422481 6 17458897120305336798
-12596602 18 16370724833852269785
-13075007 39 12396306980091631582
-13914758 101 18410294705921406706
-14251751 18 9151168749136758413
-14251752 14 18411982460237995070
-14251764 75 17767125307587994025
-14341114 328 17675923188130475807
-14347329 18 18410575084731800488
-14747281 78 17201379373289717653
-14840074 17 17822017480215591893
-14848178 5 11239991235576160949
-14931854 50 17703217409672501505
-14950920 106 15213577845640556893
-15163728 17 18335426733596780471
-15183329 4 16559038164270902695
-15604295 49 18267865176746457408
-1601671 61 18335136492591493804
-1768 23 17968676937855268709
-21033650 10 18340211881088627362
-21302155 148 18114743737806489709
-21623969 137 14129060326678005644
-21859007 373 18130211710699387648
-22061861 79 16558752321038119556
-22122407 14 17531541986992427596
-22393880 68 17489580190801635319
-23428019 142 12967119528399977221
-23536364 44 17418379060650363049
-23559900 14 16772955964454182554
-23569914 152 16481927029791794197
-249057 25 17895459406151869178
-2838139 119 18409162203800556192
-3459 110 14490772198838185625
-38570 142 17459207230383066414
-3918712 181 18408876352553332253
-392239 28 15791738520292723805
-4015057 19 15697997495734680490
-4058900 60 18260270728761513394
-439807 62 13542169633408052677
-445580 204 18186525431983027428
-4487111 67 18120088386530941861
-46194498 28 17201902933602175505
-5104073 3 15141800795140986648
-5283173 99 18202562895035929257
-6608658 132 18338784681379438397
-6700243 42 17693979509858823223
-7062679 6 18333731325299875701
-7808743 9 18408601440438824833
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-492.54
-16.44
-2.95
-1.81
-1.74
-0.41
--0.01
-11.92
--3.33
--5.28
--0.43
-2.24
-0.31
--1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.203
-
-> <PUBCHEM_SHAPE_VOLUME>
-275
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987648.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987648.sdf
deleted file mode 100644
index d98c479898cd11387d60790e6f2baaa735dc0e9d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987648.sdf
+++ /dev/null
@@ -1,404 +0,0 @@
-15981404
-  -OEChem-10052115193D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    0.5570    5.8804    0.3165 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1369    1.2072    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2757   -0.8210   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1191   -1.6098   -0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9396   -0.6457   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1477    0.0369    0.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0818   -0.4068   -2.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9495   -3.5042    0.7117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8885   -1.2026    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4079   -1.0572    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7043    0.0732    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5446   -2.3980    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9149   -1.4712    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3961   -0.4794   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0616   -0.6180   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0546    0.5212    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2252   -0.4453   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1539   -1.2455    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6690    1.9006    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0822   -2.2562    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9811   -2.9290   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3160   -0.2224   -2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8820   -0.2137   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8846   -3.8169   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7851    2.3648    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1759    2.7862   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2130   -1.8557    1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4097    3.7081    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8006    4.1295   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9174    4.5904    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8611   -1.9716    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9412   -0.2326    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7426   -0.0274    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7350    0.2823   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5598   -2.5701    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9720   -3.3182    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6237   -2.2385   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4256   -2.4228    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9433   -1.5260    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3935   -0.6893    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0982   -0.7953   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3382    1.1426    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1604   -3.2033   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2583   -0.0625   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9110   -0.0460   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8080   -4.8613   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3794    1.6902    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8654    2.4433   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8117   -1.4258    2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8368   -1.1095    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8291   -2.7236    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2781    4.0673    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1956    4.8166   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 15  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15981404
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-94
-65
-109
-73
-74
-69
-60
-39
-29
-35
-43
-115
-30
-123
-18
-71
-21
-106
-19
-77
-27
-38
-116
-23
-34
-118
-25
-14
-33
-120
-121
-40
-24
-72
-66
-6
-96
-49
-98
-93
-76
-97
-103
-31
-102
-61
-13
-42
-114
-91
-11
-47
-104
-37
-51
-50
-113
-10
-32
-48
-108
-117
-99
-82
-84
-41
-112
-53
-85
-101
-54
-68
-52
-81
-64
-89
-67
-79
-92
-7
-45
-95
-100
-105
-58
-88
-59
-15
-55
-122
-75
-70
-80
-111
-8
-22
-17
-90
-86
-16
-63
-107
-9
-5
-87
-20
-119
-2
-44
-36
-110
-26
-4
-62
-78
-46
-56
-28
-57
-3
-83
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.37
-11 0.28
-14 -0.2
-15 0.72
-16 0.17
-17 0.36
-18 0.1
-19 0.05
-2 -0.68
-20 0.47
-21 -0.18
-22 -0.15
-23 0.16
-24 0.02
-25 -0.15
-26 -0.15
-27 0.06
-28 -0.15
-29 -0.15
-3 -0.87
-30 0.19
-4 0.33
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.62
-52 0.15
-53 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-1 8 acceptor
-3 4 6 18 cation
-3 9 12 13 hydrophobe
-4 3 5 7 15 cation
-5 4 6 14 16 18 rings
-6 19 25 26 28 29 30 rings
-6 4 8 18 20 21 24 rings
-6 5 7 15 17 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00F3DB5C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.9727
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17471834927922300864
-10165383 225 17754741851156818556
-10190108 129 18341626871671668818
-10794284 68 18126873541847659660
-12160290 23 17554887668471830964
-12293681 4 18048305657297849245
-12422481 6 17488182578325628075
-12633257 1 18412543236553323447
-13135754 10 17908991998130752278
-13583140 156 18410572916575143423
-13965767 371 16988278677375580038
-14950920 106 18338802329405760851
-14955137 171 18338515356828336234
-15142526 21 17548984807090929569
-15475509 84 18264214612608736773
-15842332 3 17772456039852054911
-17868525 174 18410856538745669825
-17909252 39 14924236975708256520
-19319366 153 17838900687339420449
-20739085 24 18342171189824643440
-21304303 282 9264336529413912396
-21344244 78 18272646853086064763
-21756936 100 17336471207937582948
-21860390 5 18272382978906522383
-23559900 14 17240478144001577751
-23845131 108 17687740962312697723
-3380486 145 18054474020803872094
-350125 39 17182184442789115508
-3552219 110 17969521333416520134
-44802255 64 11957737209978794712
-484985 159 17322105629022531674
-513202 73 17840872876239921278
-6086070 43 18413386540965788751
-621550 5 17894909590266279750
-6442390 28 17470733676637603484
-6703917 75 17179982133388385852
-7097593 13 18342453764044411167
-7288768 16 17189534707468981741
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.36
-10.15
-5.94
-2.39
-15.53
-8.14
-1.64
--9.18
--7.54
--7.18
--1.71
-1.42
--0.53
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1253.379
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987679.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987679.sdf
deleted file mode 100644
index 57648f9da3865453902673556f8a235cadd42709..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987679.sdf
+++ /dev/null
@@ -1,376 +0,0 @@
-22607266
-  -OEChem-10062121533D
-
- 50 54  0     1  0  0  0  0  0999 V2000
-    2.4274    1.7788   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5285   -0.3413   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6059   -1.3496   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7152   -2.0548    1.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1289    1.5253   -2.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7651   -0.6209    0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6509    3.3786    1.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0979   -0.4695   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7140    0.9308   -1.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6914   -1.1953   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4718   -1.9004   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7571    1.8978   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5122   -2.4300    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4347   -1.3082    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3339   -2.1397   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4674   -3.1900    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2811   -2.8982   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3489   -3.4143    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4181    2.0888   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1275    1.1771    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8281    1.8031    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1767    1.4692   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8667    0.1519   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5937   -0.0073    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6223    0.7441   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8795    1.0094    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1391    0.4061    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6029    3.0280    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5429    2.7553    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7312   -0.8246   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2504   -0.3732   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8383   -1.0883   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6207    0.8329   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0969    2.9356   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7972    1.6520    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4112   -0.9299    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0223   -2.2963    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2617   -1.7455   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6051    2.4100   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8090    0.9176   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5191   -3.5918    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5998   -3.0844   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4808   -3.9998    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0373    0.7168   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0914    0.8740   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4999    1.3120    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7197    0.2679    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5305    3.5758    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2734    3.0996    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5135   -0.8752    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607266
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-50
-52
-76
-71
-4
-12
-15
-75
-54
-94
-60
-63
-38
-13
-17
-77
-87
-14
-49
-36
-56
-58
-28
-7
-70
-5
-61
-57
-29
-45
-21
-88
-10
-11
-20
-55
-82
-53
-69
-33
-27
-84
-86
-3
-79
-31
-35
-90
-74
-43
-37
-51
-9
-40
-41
-89
-72
-62
-44
-67
-23
-46
-83
-91
-8
-6
-48
-47
-95
-42
-96
-26
-92
-78
-39
-68
-93
-65
-18
-73
-80
-2
-85
-24
-34
-64
-22
-19
-16
-81
-32
-59
-30
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 -0.18
-12 0.28
-13 -0.15
-14 -0.3
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.23
-22 -0.15
-23 0.08
-24 0.12
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.57
-30 0.78
-36 0.15
-37 0.27
-38 0.15
-39 0.36
-4 0.03
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.99
-50 0.37
-6 -0.55
-7 -0.62
-8 0.18
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 2 6 23 24 30 rings
-5 4 10 11 13 14 rings
-6 11 13 15 16 17 18 rings
-6 20 23 24 25 26 27 rings
-6 7 19 21 22 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0158F5A200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.1006
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319688 67 18268418196835204680
-10764073 3 11387518338010992350
-10940486 97 17116366070042941734
-1100329 8 18410850005852551178
-11069576 57 18262237707924088918
-11135609 187 18268993248898916913
-11513181 2 17913787019626091646
-11545043 162 15339128896440731429
-12166972 35 17968930869359671178
-12553582 1 18272375213510744665
-12788726 201 18200326437262526872
-14787075 74 18410864251973865094
-14931854 50 18411429418526057172
-15001296 14 17987223620683695111
-15183329 4 18271241626551855037
-17134984 74 18262794202652278127
-17138139 8 18271527623210600540
-17492 54 18335148613210573878
-19026451 147 18340193129208684883
-19319366 153 18334007307214680510
-20028762 73 18271806770648288134
-20775530 9 17683245763862956842
-21421861 104 18051156716560487401
-21703447 108 17845639478337375169
-235170 7 17312827073664976901
-392239 28 18200013063869248914
-397830 11 10519422009369924157
-4098825 35 18041273280623393741
-4409770 3 16180985745283415153
-4573279 79 15578330868315588498
-46194498 28 16661794230357243757
-463206 1 18341331180047110067
-484989 97 18189630499711423514
-513532 50 17632291337225675888
-6287921 2 17770511832553211006
-6669772 16 18124583443230230432
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.85
-11.97
-4.14
-1.98
-12.94
-0.51
--0.19
-2.72
--6.16
--3.45
-1.78
-0.03
--0.07
--2.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1300.269
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987745.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987745.sdf
deleted file mode 100644
index 9805e1cf4c9c52c4eec6fb0a89ce9cd6fcf8e337..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987745.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-49830575
-  -OEChem-10052115193D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-   -3.3589   -0.1471    2.5363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0320    3.2929   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4739   -1.0173   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2588    1.4298   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8847   -1.1334   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5013   -0.0142   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7245    1.3630   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8678   -1.0264   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9331    0.3917   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8428   -0.4731   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6852    0.0960   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3987    2.2298   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0371    2.0552   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7084    1.7535   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2815   -0.1286   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4899   -2.3000   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0886   -0.0710    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8743   -2.4554    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6796   -1.3319    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9989   -0.4006    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8641   -0.3584   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2854   -0.8973    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1565   -0.8572   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0767   -1.9535   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0305   -1.5484   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2789    3.3119   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5315    2.4632   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0252    2.1003    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8779   -3.2013   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7451    0.7980    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3134   -3.4480    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7601   -1.4298    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3388   -0.1597   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8988   -1.1304    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6560   -1.0538   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 22  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830575
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-4
-2
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 0.54
-14 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.18
-21 -0.15
-22 0.16
-23 0.16
-24 0.4
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.55
-5 -0.62
-6 0.1
-7 0.09
-8 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-6 5 15 20 21 22 23 rings
-6 6 7 9 10 12 14 rings
-6 8 11 16 17 18 19 rings
-7 3 4 6 7 8 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AAF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.9036
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.684
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17821446841795404611
-11595378 159 15482396343771515394
-11796584 16 17240199945478103195
-12107183 9 18199198282777487681
-12236239 1 17846781836394455515
-12516196 113 18412260627514816410
-12596602 18 17131830975859581530
-12616971 3 18131074865876096573
-12760667 363 18410012091981875154
-13140716 1 18123748931469485992
-13533116 47 18200592609001489809
-13544653 18 18335988583837633244
-13685833 64 18334580157362650539
-13782708 43 17604436318491196315
-13862211 1 18410289182234910806
-13911852 28 18267583512020487318
-13955234 65 18197213857167397136
-14386348 63 17894634781332026251
-14739800 52 16486119772840350688
-14767858 380 18262252070932368102
-14849402 71 17274249682546062576
-15188451 53 16630230494640503871
-15196674 1 18338796711356201380
-15352361 1 18409728430987857222
-15788980 27 18409728452388795391
-15927050 60 17837772593073093436
-17349148 13 17988928885497578783
-17492 89 18050002195804246194
-17857418 61 18344142596555760375
-17870717 6 16950002539399271427
-1813 80 18271821081135705964
-18222031 100 18341039753473029274
-200 152 18342172263350215229
-20028762 73 18131064948185759486
-20645477 70 18261386801492375732
-21033648 29 17895179039645966677
-21267235 1 18340492180024916598
-21315764 119 15430587355918306458
-21682296 61 18341055103602158470
-221490 88 18407759222747791396
-22182313 1 18190153802710985364
-22393880 68 17821998840210312707
-23175994 123 18040720281671301517
-23402539 116 18340202999153995479
-23522609 53 18125473914705676768
-23559900 14 17458064897530305501
-25147074 1 18270415935335475745
-2871803 45 18186516583986069314
-314194 84 18411419501283305866
-3421961 26 18411417341078286432
-345986 75 18060135393063405800
-34797466 226 16443633509803243741
-4015057 19 18335418032472677601
-46194498 28 17531243998013852468
-465052 167 18342461460446399222
-5104073 3 18269267964097400368
-5283173 99 17895746293214796965
-7970288 3 18339356358190440302
-8863177 126 17969514873443277091
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-454.39
-13.1
-2.48
-1.2
-1.25
-1.31
--0.54
--8.57
-0.32
--2.87
-0.12
-2.3
--0.25
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1011.021
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987793.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987793.sdf
deleted file mode 100644
index b1dc695344c7f066e7ef38fad0441990e7bcdbd2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987793.sdf
+++ /dev/null
@@ -1,534 +0,0 @@
-25100740
-  -OEChem-10052115193D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-    2.9830    1.3176    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8643   -1.9775    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7292   -0.4330    3.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3637    1.5264    1.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6308    2.2188    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5764    0.1604    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5620    2.0632    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3949    1.3792   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9310    0.2814    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8774    1.5456    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2875   -1.0232   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2583    3.5109   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8084    1.8500   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6585    1.8185    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6449   -2.0514   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8330   -0.6832    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6800    3.9564   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4431    3.1404   -2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6422   -1.1339   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3570   -3.1902   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1943   -1.9690   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3544   -2.2728   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6102    0.8656    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7118   -3.3008   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0522   -0.4632    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6975   -0.8837   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8021    1.7669   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8678   -1.3839    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8817    0.0369   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4364    1.3533   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1393   -2.2123   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3134   -2.7000    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9479   -3.1135   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5731    3.1538    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1174    1.8283    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8845    0.4658    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3994    2.0002    3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6610    4.1568    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4032    1.2264   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7096    2.8966    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1711    1.3308    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4064    4.9548   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7587    3.5086   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1599   -0.3424    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8730   -4.0013   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8577   -2.8629   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5702   -1.8827   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0060   -1.1135   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4092   -2.3590   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2664   -4.1875   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7970   -2.6174    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4706    2.7984   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3750   -1.0936    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3755   -0.2643   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5872    2.0557   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6376   -2.5575   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1643   -3.4023    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2944   -4.1384   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 51  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 50  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25100740
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-101
-144
-60
-171
-162
-151
-103
-82
-112
-69
-13
-54
-211
-27
-187
-184
-210
-115
-215
-15
-87
-166
-136
-134
-34
-199
-237
-88
-148
-104
-59
-76
-77
-170
-241
-186
-83
-79
-23
-223
-95
-185
-52
-153
-28
-5
-142
-179
-175
-37
-152
-21
-12
-119
-120
-157
-145
-201
-11
-45
-192
-3
-207
-173
-176
-155
-35
-230
-164
-194
-98
-74
-113
-177
-4
-224
-141
-122
-6
-29
-222
-202
-99
-149
-236
-38
-91
-46
-108
-85
-121
-128
-221
-205
-65
-229
-97
-58
-238
-42
-106
-63
-40
-200
-158
-225
-213
-139
-16
-39
-90
-92
-64
-212
-19
-165
-53
-226
-7
-172
-70
-240
-138
-107
-94
-100
-18
-22
-75
-235
-203
-66
-196
-161
-105
-182
-48
-51
-72
-17
-32
-117
-84
-219
-68
-10
-67
-183
-143
-131
-89
-55
-14
-180
-126
-218
-2
-118
-78
-193
-25
-109
-178
-81
-43
-231
-167
-214
-26
-129
-86
-209
-123
-110
-181
-31
-163
-132
-8
-114
-220
-217
-9
-127
-146
-24
-156
-102
-160
-33
-174
-30
-125
-135
-206
-44
-73
-116
-154
-93
-228
-159
-96
-61
-50
-208
-71
-197
-49
-188
-36
-198
-20
-150
-111
-190
-195
-140
-168
-233
-62
-124
-56
-133
-189
-239
-191
-169
-57
-204
-227
-80
-47
-147
-232
-234
-41
-216
-130
-137
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.36
-11 0.05
-12 -0.15
-13 -0.15
-14 0.28
-15 -0.14
-16 0.81
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.14
-22 -0.15
-23 0.08
-24 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-38 0.15
-39 0.15
-4 0.05
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 -0.15
-50 0.15
-51 0.5
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.05
-7 0.26
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-3 2 3 16 anion
-5 4 5 6 8 9 rings
-6 11 15 19 20 22 24 rings
-6 23 25 26 27 29 30 rings
-6 25 26 28 31 32 33 rings
-6 5 8 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-017F01C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.4258
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.923
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 17632028485565102093
-10928967 22 18200891612109461618
-11434127 23 17096676321182226370
-11445158 3 16597844104850805125
-12788726 201 17822561798458360261
-12977781 61 17984105285421910280
-131258 38 16481887864275328399
-13383668 40 17916844903043636376
-13560911 43 18408038529177636550
-13690498 29 18336836290618931166
-14114206 34 15864634934534276196
-14279260 333 16012696154411184130
-14347332 77 18335416846465747854
-14910302 57 18341039774615666765
-150020 26 14546528334751512244
-15475509 8 18334570283601835741
-15664445 248 17975683210457009908
-16989378 47 17909248519680426175
-17809404 112 18129361740908252786
-1813 80 18046327894073305549
-20764821 26 17627819442962833278
-20775530 9 18058727043159134846
-21475661 188 7996599119660499595
-21792965 302 17983865768287000292
-312425 83 17749959860592216428
-354706 35 18041844059817262290
-4394409 98 17545303199689404606
-44062 13 18338230440918066326
-469060 322 18265897049977008028
-484985 159 17915470406060490499
-508180 173 13121331398292682818
-508706 21 18056764213261560366
-9831232 110 17761760064374889119
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-656.54
-11.69
-4.73
-2.71
-10.32
-0.48
-1.33
--9.92
--5.07
--2.99
--1.96
--0.28
-1.01
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1464.324
-
-> <PUBCHEM_SHAPE_VOLUME>
-350.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987815.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987815.sdf
deleted file mode 100644
index 8a1eccd8616cb91935b1cf575436bad1b27857cd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987815.sdf
+++ /dev/null
@@ -1,242 +0,0 @@
-49830804
-  -OEChem-10052115193D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    2.9119   -0.0755   -1.2107 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3862   -1.9305   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0959    1.1848    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2586    0.6746   -0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9215    2.2664    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4270   -1.9988    1.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4531   -0.1741    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2446    1.5817    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8628   -0.6043    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5151   -1.1045   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8999   -0.5697   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2475    2.9567    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5070   -1.4139    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1036    3.3170    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8802   -1.6023    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9902   -1.5781   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2331   -0.9298   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3432   -2.1723   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1138    3.6022    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0247   -1.8529    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5319    4.3074    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5740   -2.2004    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2035   -0.8992   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0335   -1.6454    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1682   -2.6866    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 12  2  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 22  1  0  0  0  0
- 17 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830804
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-3
-7
-5
-10
-9
-6
-2
-11
-4
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 -0.14
-11 0.44
-12 -0.15
-13 -0.15
-14 0.14
-15 -0.15
-16 0.63
-17 -0.11
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.37
-25 0.37
-3 0.6
-4 -0.58
-5 -0.71
-6 -0.8
-7 0.01
-8 -0.03
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 1 9 13 15 17 rings
-5 3 5 8 12 14 rings
-6 3 4 7 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-35.0516
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.65
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18266742368434910838
-10967382 1 18122625230253407392
-10989021 7 18341050825782459419
-11578080 2 17605808418597441892
-11680986 33 18340755031485653913
-12173636 292 17690837865862009188
-12553582 1 18411421747350988495
-12707595 3 18336263565014274411
-13140716 1 18412548704067381369
-13538477 17 18189897505106057972
-13583140 156 17485616331799794978
-14178342 30 17973994069208805394
-14787075 74 18117560841521070484
-15042514 8 18193844747333280153
-15279307 12 17756429262070746946
-15375462 189 18261125074822609307
-15669948 3 18193275200420900722
-16945 1 18196373619576728964
-1813 80 18200890563810082183
-18222031 100 18130504240500269111
-19591789 44 16895405477213838458
-19868273 325 18411419488139486518
-200 152 18113616777042646558
-20097449 115 18411421751629436539
-20361792 2 18342734165105127079
-20510252 161 17911516493675718248
-20645477 70 18051683649588116263
-20671657 53 18340481278917825967
-20871998 184 18201436917935765342
-20871998 22 18340203110738820649
-20905425 154 18342744056874050972
-21029758 11 18410567431184494175
-21029758 27 18338244859097152007
-21041028 32 18339376252773432321
-21296965 67 18412544335811093955
-21452121 199 18339068401975451040
-21524375 3 17333638384858060137
-22112679 90 18270141070181045129
-23184049 29 18411134723597862524
-2334 1 18339359785510272313
-23402539 116 18126831717155139141
-23419403 2 17901628792029199284
-23557571 272 18129382601432442812
-23559900 14 17912076154628481414
-23598294 1 18338238154700734442
-257057 1 18339632421322897101
-2748010 2 18340472461170710013
-3071541 236 18048027467818028689
-3071541 250 18266467674836442661
-3091708 16 9064592116807419081
-352729 6 17690556390768604219
-458136 41 17397563372906729041
-54173680 148 18266458711371473728
-57096353 35 18187096057032405502
-6049 1 17774994645097596522
-7364860 26 17981607374838308273
-7615 1 17895479107831266702
-77492 1 17822862948917227934
-81228 2 18268995284712694265
-8863177 126 17753623631095054683
-9709674 26 17983855575949850566
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-327.91
-6.27
-3.28
-0.93
-3.79
-2.74
--0.1
--5.08
--0.36
--2.64
-0.34
-0.22
--0.37
--0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-713.007
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987910.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987910.sdf
deleted file mode 100644
index a42a7c2b36f7c5fb4d0263246b399f41864a0d3d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987910.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-18451363
-  -OEChem-10052115193D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -6.5858    0.0024   -2.1532 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1598    2.1081    0.4653 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4078    2.2102   -0.8091 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1728    2.0438    1.3462 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9367   -1.6690   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2183    0.5599   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3196   -0.2284    2.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4675    0.0768   -0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9719   -0.0164    2.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3575    0.1236   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3563   -0.0207    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9284    0.2364   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6370   -0.0999   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8876    0.1500   -2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1360   -0.9115   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3386    1.4921   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2344   -0.0895    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1641    0.4519   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7538   -0.8037   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9565    1.6000   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7713   -0.2439    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7037   -0.6059    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8970    0.0944    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5357   -0.3010    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1870   -0.4726   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7191   -1.9977   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1056   -0.5968    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9107    1.5852    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9277   -2.6891    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1208   -1.9886    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3658    0.2485   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5814   -1.8976   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9422    2.3967   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2111   -1.7381   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5103    2.5848   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7719   -0.3071   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5736    1.5075   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3632   -0.4120    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5138    1.0892    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8455   -2.6176   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0469   -0.0720    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9400   -0.0718    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1101    0.0858    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9413   -3.7729   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0617   -2.5271    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 38  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 41  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 44  1  0  0  0  0
- 30 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451363
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-26
-19
-6
-7
-24
-8
-21
-11
-3
-9
-14
-10
-5
-27
-4
-25
-2
-28
-20
-23
-18
-15
-12
-13
-16
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.05
-12 0.05
-13 0.04
-14 -0.11
-15 -0.15
-16 -0.15
-17 0.41
-18 0.12
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 0.16
-25 0.69
-26 -0.15
-27 -0.15
-28 1.16
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 5 acceptor
-1 6 donor
-1 8 donor
-1 9 donor
-3 7 9 17 cation
-5 1 10 11 13 14 rings
-6 12 15 16 18 19 20 rings
-6 22 23 26 27 29 30 rings
-6 7 11 13 17 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198BA300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.0267
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.785
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17676205818464185476
-10299344 5 17704069598958713222
-10638233 991 17704350004515201032
-11315181 36 14418139509243579015
-11524674 6 17967535683978536763
-11719270 70 17095240311197966266
-12098696 120 18115031922456027620
-12236239 1 17632294575741786983
-13533116 47 18343015580648237838
-14251764 18 17632574963785764575
-14849402 71 17774438407682791281
-14856354 85 16486967428055023437
-150020 25 17676485016860329070
-15183329 4 17131834287126249096
-15328684 2 17131554916768657259
-15352257 5 17312823749323633179
-15392192 104 17775290490581712447
-15419008 47 17676200273392986077
-15419008 91 17240749718488042445
-15510794 2 17749385962065433243
-15716309 27 18272931609634027767
-1577012 14 17489870448811963985
-17844677 252 18339361864696462988
-19377110 9 17846218825884224144
-20157964 124 18411414021653745878
-21267235 1 18410576142005963710
-21315759 40 17775559832217353990
-21521721 280 18342175587628788642
-21623969 137 18334299738531409935
-21792934 111 18410849932727402053
-23081809 10 17632572755792863958
-23522609 53 17703523184571937792
-23559900 14 18339067310974786053
-249057 3 15791452622074854815
-2747138 104 18040442087585517665
-3004659 81 15719401632805168598
-3044373 193 16660649596214500244
-3383291 50 17385732421871027867
-3418910 222 17385736802263488108
-394071 54 18342177791136973964
-397830 11 17531534298800033412
-4073 2 18260827155065403818
-437795 51 18186521007876562546
-445580 37 15267070254820829299
-44880568 143 16805323271313743349
-5085150 59 16153427259811770107
-5104073 3 18263078825734444024
-57527295 17 17897701243054905719
-5758199 1 17775566450704019159
-58083652 198 18343291561750419041
-6691757 9 16487255492144887287
-9962374 69 18340473496949399318
-999808 66 18113623370170685459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.62
-26.07
-1.89
-1.61
-8.16
-0.16
-0.34
--3.22
-5.07
-5.35
-0.03
--4.43
-0
-1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.214
-
-> <PUBCHEM_SHAPE_VOLUME>
-313.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987948.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987948.sdf
deleted file mode 100644
index d5e7a012a9b291e6ddeb516b0ccba51f41cd2045..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987948.sdf
+++ /dev/null
@@ -1,414 +0,0 @@
-49830301
-  -OEChem-10062121533D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-    3.7199   -4.6062   -0.5427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4868    2.0957   -1.0372 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8408    1.5221   -2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8004    3.0728   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0619    0.8606   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8049   -2.9317    0.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8199   -1.2983    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3619   -3.6417   -0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5581    2.2129   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3904    3.8742    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4949   -0.4243   -0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8405   -1.9443    0.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2954   -1.3659   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6312   -1.0343    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0037   -2.5911    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1615   -1.6154    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5161   -2.6098    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0178    2.8289   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1171   -1.0205   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4604    0.3718   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6425   -3.2921   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0822   -1.9854   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8878    1.4739    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4853    0.8569   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5946    2.6064    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8427    1.6525    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5880    2.9456    1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3730    3.9868    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8893   -0.2147   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4551   -1.1355    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4610   -0.8613   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5807   -2.1948   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0940   -1.8398   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4144   -0.2889    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3612   -3.4754    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6648   -2.9481    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8523   -0.8052    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9975   -2.1277    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4906    1.1162    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0504   -3.9149    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5689    3.1711   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5943    2.0931   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7790    3.6799   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1254   -1.7572   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1721    0.3762   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2190    2.8294   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2450    0.8215    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2086    3.1338    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1880    5.0016    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830301
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-58
-100
-127
-27
-11
-132
-102
-117
-114
-9
-89
-26
-21
-81
-94
-141
-128
-39
-6
-78
-40
-133
-86
-97
-68
-50
-25
-32
-28
-15
-99
-46
-24
-139
-125
-74
-115
-93
-77
-33
-84
-120
-83
-134
-5
-129
-92
-8
-72
-116
-22
-2
-110
-76
-70
-34
-44
-137
-87
-71
-73
-4
-121
-17
-79
-122
-7
-103
-82
-55
-107
-61
-91
-119
-59
-38
-66
-67
-138
-88
-30
-53
-108
-145
-62
-123
-142
-80
-144
-65
-3
-35
-45
-101
-41
-23
-64
-130
-52
-135
-60
-56
-131
-49
-111
-19
-96
-42
-136
-143
-105
-109
-126
-18
-113
-98
-75
-69
-118
-95
-140
-36
-85
-54
-47
-12
-37
-16
-51
-48
-43
-10
-124
-90
-106
-104
-57
-20
-112
-63
-13
-29
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 -0.57
-11 0.36
-12 0.37
-17 0.72
-18 0.11
-19 0.36
-2 1.33
-20 -0.05
-21 0.49
-22 -0.15
-24 -0.3
-25 0.11
-26 -0.15
-27 -0.15
-28 0.16
-3 -0.65
-39 0.42
-4 -0.65
-40 0.4
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.91
-6 -0.87
-7 -0.62
-8 -0.62
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-4 6 7 8 17 cation
-5 9 20 23 24 25 rings
-6 10 23 25 26 27 28 rings
-6 11 12 13 14 15 16 rings
-6 7 8 17 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.8755
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.102
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18050021170172401900
-10190206 1 18052006661721178398
-10498660 4 17975401722948221231
-1100329 8 17978799999472013881
-12100795 323 17403454568703228561
-12156800 1 8484691417980435989
-12293681 4 17763744291171096255
-12403259 226 18335988584244568579
-12633257 1 18054787553078973728
-12788726 201 17331670254807578234
-13122387 1 18122340173200242277
-13140716 1 17980200008777032378
-13402501 40 18194123147039839521
-1361 2 17835791277357234303
-138480 1 18340774753938398050
-140371 6 17835244446078490718
-14114211 68 18046095844978636750
-14114211 80 17690311581806432085
-14466204 15 18339070588730723666
-14866123 147 16536799137019331290
-14931854 50 17545030512215730183
-17138139 8 16468632761907833316
-17921350 177 18131351894997303894
-19930381 70 18267864055078562843
-20600515 1 17757523297710179210
-20775438 99 17693324094092134263
-21033648 29 17551521371577880913
-221357 26 18337955567623308919
-23536364 44 18197242294509179126
-23559900 14 18265321829491724719
-238 59 18125973122927249469
-3524813 1 18195815299560960696
-463206 1 17979640030877825512
-484989 97 18118124676533251509
-6287921 2 16537930092144125857
-6442390 28 17907301309776123678
-70251023 43 18269815585318583391
-7226269 152 17759228601633066442
-7808743 9 17183631434087503948
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.32
-7.77
-6.46
-1.46
-4.19
-0.57
--0.05
--2.98
-1.8
--4.49
--1.2
-1.04
-0.95
-2.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1148.644
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987982.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987982.sdf
deleted file mode 100644
index 6bb7a3496bf0730e6ebe60a1e04d6d04ea5dd11a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987982.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-49830978
-  -OEChem-10062121533D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    6.9627   -1.3026    0.5938 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8956   -1.6327    1.2215 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5965   -2.3609   -0.7439 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3404   -0.1102   -0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7267   -3.7278    0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9567    2.6469    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8697   -1.0013    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6008    0.4566    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7274   -1.5670   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3403    1.1139    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5935   -3.0888   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5917    2.4870    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3804   -1.8214    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6563   -3.2991    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5750    1.4255    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0054    0.6709   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0260    1.6160   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5709    3.4433    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2547    2.9803   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4001    1.1690   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4211    1.9382    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7031   -0.0306   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7452    1.5082    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0272   -0.4608   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0482    0.3086   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6833   -1.3612    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7755   -1.3051   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4495   -1.1097   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3789   -3.4603   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6320   -3.3533   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7530   -1.4312    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9361   -3.5926    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7284   -3.8300    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6527    1.3603    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6927   -4.7411    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8160   -0.3979   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4325    3.5375    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7895    4.5056    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5247    3.7357   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2313    2.8623    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9467   -0.6462   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5361    2.1077    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2513   -1.3899   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830978
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-6
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.34
-11 0.27
-12 -0.15
-13 -0.29
-14 0.41
-15 -0.3
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.08
-26 1.3
-3 -0.34
-31 0.15
-34 0.15
-35 0.36
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.9
-6 0.03
-7 -0.09
-8 -0.05
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-5 6 8 10 12 15 rings
-6 10 12 16 17 18 19 rings
-6 20 21 22 23 24 25 rings
-6 5 7 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.8317
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.763
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18339627994372119495
-10693767 8 17767671026116754071
-11186622 123 18260824891253577434
-11374522 58 16306869824455433443
-11796584 16 18337953368820871672
-11963148 33 17978783833806410086
-12363563 72 18193285319701388797
-12403259 226 18341327876854042016
-12422481 6 17346328110520803238
-12760667 363 18411136965797670307
-12990986 174 18410577301109017695
-13544653 18 18268433614986802061
-13911852 28 17978513362915895219
-14168556 18 18268425906164201072
-14251751 18 18342455941761375410
-14429380 30 18337392758960540527
-14461889 52 18341885313081357192
-14844126 61 18411983559712738755
-14866123 147 18411425016854413403
-15042514 8 18410859854407603061
-15250474 111 18260260811871482618
-15348495 7 18202275892979842224
-15352361 1 18267305516109048607
-15728490 83 18261120690083786219
-17138139 8 18040713676032829866
-17492 89 18266178516416518377
-17627616 140 17969776380932626683
-17857418 61 18334009459092762546
-18927931 339 18411145709902406613
-19141452 34 18342465837740961369
-19315092 285 16698365185836021955
-20028762 73 18343861134955244486
-20691028 202 8213604197886298071
-21133410 171 17544981292023711251
-21133410 58 17692521626809234695
-21703447 108 18267009734327698384
-22122407 14 15697997418599148097
-23428019 142 17603868922640215643
-23559900 14 18410849967013560464
-23569914 152 12976930372049365530
-25122255 55 18200884959278700590
-316301 35 18411134783764061906
-3383291 50 18411986841458260043
-397830 11 18058996368575198578
-4073 2 18410294714068307896
-4403749 210 18201422689294494068
-44062 13 18410858741704832497
-4616759 239 17916574325015699280
-5104073 3 18201721773168120728
-5365585 94 18116439326565321675
-559249 180 18409165477124681453
-563151 74 15697176049633396999
-5924683 9 18413670218949446101
-59755656 520 18262792953165201821
-6431902 208 18409729603303497654
-7970288 3 18051412070036979983
-8863177 126 18342176696025535688
-9709674 26 18338238279481749513
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.42
-14.28
-4.4
-0.93
-16.68
-0.8
-0.01
-13.28
--0.33
--5.06
--0.35
--0.23
-0.58
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1103.145
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1987998.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1987998.sdf
deleted file mode 100644
index 63f6b3ac84b3557a7ab272a8c3600403b2d12191..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1987998.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-46872622
-  -OEChem-10052115193D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    1.5005    3.2371   -0.9645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.2577   -1.9717   -0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4839   -1.7473    1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6893    0.5008   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6612    0.6929   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3358   -0.5418   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1048    0.8464   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8545   -0.7777   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8658    1.1012    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3932   -1.4671   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3976    0.9689    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7007    1.8906   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7241   -0.1095    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6696    1.7338   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6462   -0.2664    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3430    0.6552    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3057   -0.6225    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7518   -0.6558    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6869    0.0024    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1692   -1.3453   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0395   -0.0289    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5217   -1.3766   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4569   -0.7185   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4879   -0.4668   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3687    0.9174    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5901    1.6722   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2930   -1.3142   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6890   -1.2857    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0875    2.1489    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1443    0.5577    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2522   -0.8368    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9269   -2.5599   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2225    2.4466   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1025   -1.1253    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8459   -1.5592    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2183   -0.5616    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3745    0.5453    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4507   -1.8602   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7676    0.4841    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8467   -1.9130   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5100   -0.7427   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 33  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 34  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46872622
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-113
-87
-50
-158
-168
-69
-190
-155
-33
-68
-105
-85
-37
-129
-204
-72
-172
-93
-40
-38
-177
-173
-43
-156
-86
-125
-20
-170
-89
-49
-110
-193
-179
-11
-145
-153
-150
-22
-141
-154
-128
-192
-203
-44
-127
-138
-100
-160
-149
-76
-201
-91
-27
-200
-166
-131
-92
-133
-51
-53
-165
-185
-26
-28
-45
-142
-67
-120
-55
-30
-103
-116
-36
-75
-88
-23
-183
-77
-195
-164
-194
-130
-97
-157
-62
-136
-78
-64
-152
-115
-198
-144
-106
-117
-148
-13
-99
-108
-161
-162
-66
-32
-54
-135
-29
-95
-171
-186
-132
-52
-112
-167
-46
-57
-90
-58
-80
-189
-188
-143
-174
-107
-146
-137
-39
-59
-163
-199
-191
-63
-202
-79
-123
-181
-184
-101
-16
-109
-140
-96
-178
-118
-71
-48
-41
-180
-134
-47
-15
-151
-197
-84
-42
-21
-124
-73
-122
-111
-56
-61
-98
-121
-31
-187
-147
-104
-119
-18
-7
-17
-169
-175
-94
-19
-159
-9
-65
-8
-35
-4
-2
-81
-14
-25
-60
-34
-182
-74
-139
-83
-114
-70
-102
-3
-176
-5
-10
-196
-24
-82
-6
-12
-126
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.67
-11 -0.14
-12 0.18
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.08
-17 0.42
-18 -0.14
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.57
-31 0.15
-32 0.5
-33 0.15
-34 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-5 -0.69
-6 0.05
-7 0.21
-8 0.21
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-3 2 3 10 anion
-4 5 6 7 8 rings
-6 11 12 13 14 15 16 rings
-6 18 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02CB382E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.932
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13830127299951635506
-10299344 5 18202286909074973367
-106641 1 13398623970041563087
-10670039 82 16370999668461193109
-10693767 8 18335691745953582106
-10753850 27 18408882919652519634
-11524674 6 16056880247789147847
-11796584 16 17274829098966103183
-11991303 11 16515692186068234883
-12166972 35 18272372009866582161
-12236239 1 18202003278837050497
-12670543 26 17748823003574636425
-12760667 363 18411139121543958641
-13533116 47 18271246122617774832
-13540713 5 16952799554787841040
-13668630 136 18334572495373083359
-13673619 4 18411136918347548668
-13685833 64 18343019991025756360
-13862211 1 18411135835656704178
-13885169 127 18131071489879165681
-14216079 64 18411699867931522999
-14251764 18 17846779632685913960
-14294032 229 17024582288441963045
-14347332 77 18188203183563045112
-14933364 13 12973881511967335323
-15183329 4 18334575737382412603
-15188451 53 17775565342734104649
-15198563 99 17531241708553950933
-15706992 2 10665233596782857503
-16994733 274 11963383051193863727
-1768 124 17632860802565981886
-18222031 100 18335978739820447024
-18603816 31 17703778246058915167
-18643901 69 18340215094167075302
-20028762 73 18060700593775687430
-20612939 158 18115028631788203269
-21267235 1 18335426754849687648
-21307412 95 18260841400939395690
-21344244 78 16415757531749243720
-21637258 2 18131346414566266168
-21641784 216 16515680005598395045
-221357 26 18040995150397733660
-22224240 67 11527946750990267909
-23035841 295 18413107264848939115
-23081809 10 18131358548202623753
-23522609 53 18126598740638723585
-23536379 177 17846219986095191001
-23559900 14 18262798609278122521
-23569943 247 18337389314566029883
-23576562 1 16734113526007213711
-28498 318 18411981343472287877
-29717793 49 18411983602509456853
-3004659 81 18040154015902692904
-3014063 24 18273495663304711366
-34797466 226 14056722331262753443
-397830 11 14907600372305456279
-4340502 62 15123512501839165148
-445580 37 15213295301570021775
-465052 167 17918277571300493868
-5219985 9 18410857646799811120
-543368 44 7781520313631456239
-559249 180 17988924488263509639
-5718773 13 18338796698851588238
-59682541 35 16056592167232187626
-59755656 215 17967811635131029483
-6438161 24 18187919574088159810
-9971528 1 18339075012188978833
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.61
-21.03
-2.18
-1.11
-7.59
-1.21
-0.01
--15.02
-3.02
--3.04
-0.72
-0.38
--0.14
--0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-956.63
-
-> <PUBCHEM_SHAPE_VOLUME>
-255
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988075.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988075.sdf
deleted file mode 100644
index be33d4280df79adf025635f43c0af64551baae2a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988075.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-49830350
-  -OEChem-10052115193D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-    3.9971    1.8136    0.1082 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9021   -0.2141    0.8397 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6436    0.2853   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5549   -2.6430    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2232   -2.3727    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8467    0.2560    0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5062    0.3846    0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1183    0.1182    0.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6827   -0.4108    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7286    0.6512    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9798    0.0907    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0773   -0.7645   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2994    0.5506    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5058   -1.8034    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3067    1.8981    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4274   -0.2769   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7887   -2.1178   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5342    0.5378   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2490    0.4655    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4645    0.3550    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9162    0.4400   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6309    0.3677    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9596    0.0003   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2345   -0.0697    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2642    0.4693   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9891    0.6429   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8535    0.2258   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3919    1.1463   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3811    0.0572   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5418   -0.0504    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4657    0.1033   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7870   -0.1119    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7109    0.0417   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8716   -0.0660   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8247    2.8630    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5760   -2.8585   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1214    0.6021   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3870    0.4727    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4924    0.4361   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0445    0.3015    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3708   -0.1438   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8796   -0.2665    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1507   -3.3818    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3854   -1.8286    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6902    0.6893   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1709    0.1978    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0105    0.4603   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8356    1.2307    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4156    2.1370   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1397    0.0785    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4903   -0.0873    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6156    0.1859   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7784    0.0775   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8412   -0.1138   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 14  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 43  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 27  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 53  1  0  0  0  0
- 34 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830350
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-32
-11
-45
-33
-34
-7
-23
-30
-40
-17
-42
-12
-16
-19
-44
-14
-21
-25
-39
-35
-15
-9
-18
-5
-43
-20
-10
-29
-8
-26
-24
-6
-37
-38
-31
-22
-13
-27
-36
-3
-4
-28
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 -0.05
-11 0.04
-13 0.05
-14 0.41
-15 -0.11
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.12
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 -0.15
-26 0.17
-27 0.69
-28 0.14
-29 0.12
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.19
-33 -0.15
-34 -0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.15
-46 0.37
-5 -0.9
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.55
-7 -0.62
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 donor
-3 4 5 14 cation
-5 1 9 10 11 15 rings
-6 13 18 19 20 21 22 rings
-6 29 30 31 32 33 34 rings
-6 4 9 11 12 14 17 rings
-6 7 16 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.1673
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18343018887567918549
-10162869 55 18410855481666477253
-10299344 5 17917991673114057919
-10533779 47 10880001284799043261
-11135609 127 16660656206232017692
-11409948 35 15574982924988063538
-11443803 9 14923943453438380225
-11607047 74 16271349955185226320
-12013929 94 16415194607475993687
-12089408 11 17917996040141022651
-12144603 126 17632580444427824121
-12236239 1 17632582604880750536
-12522641 24 17131825500203450056
-12539745 222 13254807819654899483
-12664476 115 17676202477317519197
-12741549 16 17894623756626647444
-12838862 33 18408879655762230914
-13617811 41 18408606959926240828
-14118638 360 18338516335421587953
-14251764 46 18410293614071168793
-14344974 52 17022906791681668837
-15061470 23 15864066577211760621
-15065858 18 17385438809063439043
-15183329 4 18411975850699850115
-15840311 113 16702296893551656520
-16728433 110 17917708033326572913
-1818759 1 16917350342488838111
-18365409 1 17631727292219632262
-19841028 212 17274831190172571910
-20105231 36 15195570091787938636
-20771845 171 17894639120156791478
-21267235 1 15985104110862265001
-21362267 2 17822845506882051732
-21591340 7 13406796636102902161
-232437 2 15913330195240628685
-23522609 53 17559978644228422857
-249057 3 18411136969855014077
-3092352 35 16702027462380213700
-335352 9 18342459261918742612
-335507 130 18259703407000051877
-395649 100 14779555621571505345
-45377200 153 15984813878885452375
-5028188 123 17894909638945782119
-54039377 194 16702582740651891465
-57303763 39 14332830669117694052
-5937810 71 17459182998816367333
-59520757 100 17969226797365849586
-6081469 158 17530680996336037676
-9663363 56 18334293185455710776
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-665.51
-37.39
-1.52
-1.42
-46.45
-0.78
--0.2
--2.13
--12.05
--2.9
-0.18
-1.34
--0.13
--0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1474.017
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988076.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988076.sdf
deleted file mode 100644
index ff21ffa7c5134bbe696d862144bb177a53d23d3a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988076.sdf
+++ /dev/null
@@ -1,467 +0,0 @@
-49830411
-  -OEChem-10052115193D
-
- 59 64  0     0  0  0  0  0  0999 V2000
-   -5.5268    2.5661    2.3872 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7233    2.0302   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4024    0.7897    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2040    2.6715    0.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0102   -1.3966   -0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2120    1.5232   -0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6173   -3.2631   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6666   -3.2243   -1.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3683    0.4978    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6407    1.6755    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4411    1.8695   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2520    2.0849    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1731   -0.7864   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4965    0.1362    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1974    1.6021   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5197    2.3261   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9677    1.7910   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2116    0.9373    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1194   -1.3243   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3546    2.5152   -2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8891    2.2474   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8243   -2.5950   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4790   -2.9279    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8093   -2.5580   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7616   -3.3841   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4773    1.6525   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2714   -2.1295    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8366   -3.0419    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6265    1.3151   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0127   -4.2404   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3464   -1.7872    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6290   -2.2437    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8217    0.8604   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5095    1.4524    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9001    0.5430    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5880    1.1349    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7833    0.6805    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7111   -0.8938    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1343    1.2469    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4814    2.5392   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1131    0.6513    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0474   -0.8233   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4172    2.8707   -3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7431    2.4183   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1593    1.1570    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4912   -3.0594   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5013   -4.1051   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7127   -1.7896    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8425   -3.3884    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0822   -4.4257   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6437   -3.7530   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5248   -5.2137   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1841   -1.1729    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4657   -1.9776    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9312    0.7413   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6118    1.8359    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8305    0.1880   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5002    1.2488    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6233    0.4348    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 38  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 30  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 34  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 56  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830411
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-59
-115
-28
-53
-21
-22
-85
-3
-116
-14
-81
-126
-156
-117
-125
-132
-157
-37
-67
-118
-24
-68
-56
-127
-84
-104
-109
-159
-82
-62
-122
-47
-110
-142
-45
-73
-139
-150
-4
-13
-140
-148
-158
-119
-88
-20
-136
-135
-79
-96
-91
-71
-50
-58
-44
-151
-111
-90
-97
-152
-103
-161
-137
-32
-74
-124
-120
-29
-144
-129
-39
-11
-86
-36
-101
-92
-23
-77
-10
-57
-48
-93
-106
-160
-130
-51
-38
-131
-138
-113
-27
-121
-133
-155
-123
-108
-55
-61
-107
-41
-18
-72
-98
-33
-145
-95
-6
-78
-64
-25
-43
-54
-147
-105
-149
-154
-83
-112
-99
-65
-46
-9
-52
-30
-60
-100
-42
-40
-63
-87
-89
-70
-153
-35
-128
-7
-2
-80
-102
-12
-15
-94
-69
-49
-5
-143
-141
-17
-16
-66
-146
-31
-75
-76
-162
-8
-114
-134
-19
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.16
-10 0.17
-11 0.05
-12 0.24
-13 0.36
-14 -0.18
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.72
-23 0.1
-24 0.16
-25 -0.14
-26 0.54
-27 -0.15
-28 -0.15
-29 0.09
-3 0.33
-30 0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.4
-48 0.15
-49 0.15
-5 -0.62
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-7 -0.6
-8 -0.62
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-3 3 4 12 cation
-4 5 7 8 22 cation
-5 1 3 12 14 18 rings
-5 3 4 9 10 12 rings
-6 11 15 16 17 20 21 rings
-6 23 25 27 28 31 32 rings
-6 29 33 34 35 36 37 rings
-6 5 8 13 19 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.2513
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.151
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17989207066414176537
-11513181 2 18059853948094386102
-12156800 1 15580684050458001291
-12422481 6 18187643553297720448
-12788726 201 17329181433497784751
-13165054 342 17702664328630774337
-13642711 20 16987413469758047658
-14004919 189 18263070188624367923
-14020679 6 17988924517653600104
-14068700 675 17982999339827525567
-14747281 78 15769506335234583499
-14747282 305 18262512569168193578
-14840074 17 18113897173824057056
-15160629 35 17916006985305488769
-15297060 5 18202845457262163810
-15324884 4 17472960818975782378
-15420108 30 18341050710129832269
-16067690 210 16917072109796127376
-19301679 30 17749968652390875345
-21133410 38 18272084985401637343
-21779490 27 17771049794877963559
-21814621 53 16988844991037071362
-392239 28 17530964700153186867
-4112364 45 17769675105038261873
-469060 322 17967801778180780124
-563151 248 18340780311641513769
-581034 39 18271511061896497394
-6287921 2 18268705013653796650
-9982175 49 18188213237543947884
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.54
-13.98
-4.98
-2.59
-8.3
-4.69
-0.01
--8.09
--8.83
--0.08
-1.54
--1.07
--1
--3.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1622.313
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988141.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988141.sdf
deleted file mode 100644
index 53640d8be25f4decd5af7d5157dfca0ad7d59b39..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988141.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-49831006
-  -OEChem-10052120443D
-
- 39 40  0     0  0  0  0  0  0999 V2000
-    2.2901   -2.2140    0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0234   -1.2753   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3367    0.5546    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9232    0.0076    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9967    1.8045   -0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3903   -0.0172   -0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3029   -0.1996    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5985    1.3892    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2955    0.3950   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6382    1.9558   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0187   -1.0561    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6166   -0.7895    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1700   -0.9088   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2726   -0.4129    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0546   -0.2745   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1655   -0.6514   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6081   -0.1552    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4241    0.3697    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7355    0.5466   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8864    0.9319    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4050    0.2825    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5087   -1.2659    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6065    1.4632   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5800    1.9745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2741   -0.1696   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3095    0.3123    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4350    3.0189   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5595    1.4536   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6628    2.1697   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0654   -0.3168    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5063   -0.7464   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2346    0.1314    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6365   -0.1261   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9725   -0.3935   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5954    1.3213   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9189   -1.4051   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6833    1.8788    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8087    1.0464   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0547    0.1669    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 13  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831006
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-6
-13
-5
-9
-14
-12
-11
-4
-19
-10
-18
-16
-15
-8
-17
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.57
-10 0.27
-11 0.54
-12 0.09
-13 0.08
-14 -0.15
-15 0.12
-16 -0.15
-17 -0.15
-18 0.57
-19 0.06
-2 -0.53
-29 0.36
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-36 0.45
-4 -0.66
-5 -0.9
-6 -0.55
-7 0.3
-8 0.3
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 20 hydrophobe
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-6 12 13 14 15 16 17 rings
-6 4 5 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.8205
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17458349650347791358
-10354089 29 18409727356929554688
-10554248 39 17629472005161319557
-106641 1 15068629313375613444
-10670039 82 17060068007856511737
-11045977 3 17531251681362119801
-12236239 1 18201714063474619531
-12403259 415 16805312271617407438
-12507560 40 17677042439517680303
-12616999 72 17346599647296475207
-12633257 1 17313371370976235104
-12670543 26 15267349500551406937
-12730499 353 17967254178287753762
-13140716 1 14924526237539776211
-13167372 99 18336825282507260865
-13533116 47 17313658253095141106
-13583140 156 18334580178816199891
-13675066 3 17095243592937763895
-13685833 64 11167941377201626997
-13760787 19 18272080617620285599
-14251764 75 17389117938121441196
-14341114 176 17603585214148173716
-14911166 2 15913324710709757827
-15048467 5 18411134732340700057
-15342168 16 17968662743283280340
-1601671 61 17489587844586006385
-17857418 61 10665230358815255545
-17980427 23 16878794948879318135
-1813 80 17841155446691846094
-18335252 114 18271800203289604645
-19784866 140 13326859920244532047
-20567600 234 17531250603731594709
-20567600 247 10015576195366626189
-20645476 183 17917141809943375222
-21033648 29 17023728104950014213
-21285901 2 14404915682300634000
-22079108 93 17749387096010451299
-22224240 67 17095239250055739627
-22713019 99 13614525172841113900
-22956985 138 12686467982524087161
-23253445 4 17095242531653476629
-23559900 14 16588314825765948178
-2838139 119 18411410726639026117
-3060560 45 16988840588152299788
-3472631 163 17703221949014972944
-4325135 7 18410009983886025959
-4340502 62 18040156210494175835
-474 4 18335422395653086984
-4990 188 14117516541086307399
-5104073 3 17895467158968570824
-5718773 13 12175082986079321596
-59682541 35 8430309101273559164
-633830 44 18337669827928124670
-8272917 22 18408884006126693314
-9999458 23 18040434395752654166
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-379.04
-13.14
-1.56
-1.34
-13.5
-0.18
-0.37
-7.1
--1.68
--1.97
-0.1
-0.19
--0.35
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.769
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988153.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988153.sdf
deleted file mode 100644
index 13444a015b261c3978e4aa490d67eb624494a44f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988153.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-18516203
-  -OEChem-10062121533D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -3.4222    1.6037   -0.9056 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7952   -1.2433    0.2728 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6929   -2.6008   -1.0101 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1764   -0.5995   -1.7100 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8826    0.6811    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4808   -0.6236   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0416    3.6113   -0.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1858   -1.9162    0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3970   -2.5603    0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1648    1.2197    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8337    2.1434   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1495    1.5219    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9910    0.0794    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2310    0.1618   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2201    3.3330   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0724    0.1992    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2798   -0.7908    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6869    2.7219    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4728   -0.7759   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2200    0.1889    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1248   -0.2781   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4204   -0.2987    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3251   -0.7655   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7569   -1.2955   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1211   -1.7697   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4902   -1.9473   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6704   -0.7588    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7083    4.0702   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6915    3.0238    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1845    0.5596    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2425   -0.2986   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3036   -0.2981    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3556   -1.1387   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1371   -1.1394   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5037   -1.9476   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9095   -2.8966   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 25  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 35  1  0  0  0  0
- 26 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516203
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-9
-13
-21
-12
-19
-22
-14
-5
-20
-11
-6
-10
-4
-7
-18
-3
-17
-2
-16
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.08
-11 0.04
-12 0.08
-13 -0.15
-14 0.04
-15 0.16
-16 0.08
-17 0.48
-18 0.16
-19 -0.14
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 1.16
-25 0.3
-26 0.18
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.34
-5 -0.17
-6 -0.28
-7 -0.62
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 5 acceptor
-1 7 acceptor
-5 1 10 11 13 14 rings
-5 6 8 9 17 25 rings
-6 16 19 20 21 22 23 rings
-6 7 10 11 12 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-011A88EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.0122
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.513
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17704081698862845926
-10622 236 17388234768127470450
-10692045 39 10231493873529005100
-11796584 16 17979635633480102426
-12166972 35 17749112201060775582
-12342043 65 17988640753759221042
-12623949 98 17846789502921830454
-12633257 1 15697993050596093788
-12760667 363 18413390947644561675
-12895836 83 13190334691379611707
-13009979 54 18342749541747793953
-13103583 49 15051723209696662156
-13402501 40 18272653449940280519
-13533116 47 18058165214920171577
-13540713 4 18267562715615254097
-1361 87 17749959993815668579
-13631057 29 18409167671652379826
-13673619 4 18131351912361892656
-13690498 29 18113334211486887813
-13757389 114 18119532033868742765
-13782708 43 18131349670579238294
-14117953 113 18412539930135154023
-14123256 34 18409171043260093251
-14216079 64 18272368681345918615
-14251764 30 18413670214206346007
-14347332 77 18262514767748109858
-14556957 393 17095533854779155941
-14739800 52 8934735361382032575
-14790565 3 17615960012010059853
-14931854 50 17749100080969618635
-14950920 106 15841261640631076435
-14951699 99 10159110863052256954
-15183329 4 16732976527509011463
-15324884 4 17984949697304369608
-15461852 350 18334862668096295030
-16994733 274 13623798420272907327
-17138139 8 17531521074601258106
-1813 80 18409447016225474497
-18222031 100 18409728490916965617
-18335252 98 18272370880711688670
-18643901 69 18340496573011478567
-193927 3 18410855508042767401
-19784866 240 18342178899428115721
-20771845 65 18201440332994428937
-20775438 99 17903628923596608546
-21054139 6 17967814904265871130
-21267235 1 18334575781218074987
-21307412 95 18267859498260726173
-21344244 246 18116443724870646620
-21623969 137 17418094304334631070
-21682296 61 18343302596133163087
-23379529 103 18264210399430455459
-23559900 14 18338226060489878352
-255183 451 18336265764575119941
-2838139 119 14273734032253496014
-3004659 81 17967811678090978871
-329604 57 18408047316495549468
-335352 9 18334569128429947133
-3421961 26 18266173014790538601
-437815 12 18342453755876222697
-465052 167 18270965760153118647
-54076057 255 14201657773036818879
-636775 8 17916597428215321342
-6669772 16 17906744952988918876
-6700243 42 17912955810948535988
-7237137 82 17677042456724345589
-77188 2 18343018938991975713
-7970288 3 18410575097743952239
-8217 86 18411141333620979468
-86090 222 17346053211503435598
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.41
-16.63
-3.29
-1.24
-1.35
-2.24
--0.11
--19.01
-4.04
-2.36
-0.82
--1.37
--0.04
-1.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1083.132
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988163.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988163.sdf
deleted file mode 100644
index d7124854e4d828faedc53833ef4b0b18e04b75ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988163.sdf
+++ /dev/null
@@ -1,393 +0,0 @@
-49830876
-  -OEChem-10062121533D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    5.6242   -0.2058   -0.3821 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0546    1.1848   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3930   -1.2190    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3920    0.1971   -0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1059    0.9015    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9898    1.9023    0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8548    3.3230    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4529   -0.6882   -2.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4161    1.1490   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0217    2.3972   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1940   -1.1846   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6092    0.8086   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4101    2.1726   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4042    2.0493    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8204    0.7728    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1841    3.5061   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9678   -0.2844    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1440    0.8361    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2004   -2.0259    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9905   -1.7240   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3205   -0.4112    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4679   -1.4683    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1444   -1.5317    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0034   -3.4067    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7933   -3.1046   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7998   -3.9460   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5263    0.2522   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1835    2.9210   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5327    4.5302   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4854    2.7859    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5225    1.7610   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1428   -1.6427    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1994   -1.1263   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3143   -0.4933    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0901   -2.3544    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7579   -2.4510    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7851   -4.0620    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8617   -3.5262   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6470   -5.0212   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8110   -1.6144   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5804    0.0283   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 17  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 19  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830876
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-65
-103
-48
-41
-27
-91
-66
-8
-33
-40
-54
-24
-43
-13
-69
-58
-112
-16
-6
-101
-104
-64
-22
-53
-21
-82
-3
-7
-86
-34
-4
-9
-36
-44
-42
-90
-25
-79
-57
-12
-30
-45
-61
-89
-14
-29
-11
-51
-59
-5
-110
-62
-26
-19
-35
-37
-52
-10
-100
-117
-75
-47
-23
-20
-38
-93
-67
-32
-88
-80
-68
-102
-87
-114
-2
-96
-106
-76
-70
-63
-71
-15
-81
-92
-31
-116
-39
-95
-74
-94
-28
-99
-77
-60
-109
-18
-72
-105
-78
-46
-49
-56
-98
-73
-111
-17
-113
-115
-50
-107
-85
-97
-55
-83
-108
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 1.45
-11 -0.02
-12 -0.3
-13 -0.15
-14 0.72
-15 0.1
-16 0.16
-17 -0.01
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.33
-40 0.42
-41 0.42
-5 -0.57
-6 -0.6
-7 -0.62
-8 -0.98
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 8 donor
-4 5 6 7 14 cation
-5 4 9 10 12 13 rings
-6 11 19 20 24 25 26 rings
-6 15 17 18 21 22 23 rings
-6 5 7 9 10 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.8379
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.806
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194400228835179691
-10462674 296 17553474087282174214
-10616163 171 18410853256868247099
-10759866 29 18188487948210735818
-11014199 57 17907012129518080771
-11315621 246 18337118882445206244
-12553582 1 18266164218607800123
-12788726 201 18333724728262290995
-12821665 9 18264212572858058476
-13402501 40 18130791131198339231
-13631057 29 18411135883138662928
-13726171 33 17983608404486932556
-13785724 45 17977959208992413491
-138480 1 16394082515275144643
-14114206 34 18116128108744894319
-14251757 5 18411981342855141739
-14279260 333 18187639181702287898
-14617045 38 18410295774687508755
-14790565 3 18051696538437078105
-14866123 147 18412547635311562515
-14931854 50 18261939809229711439
-15042514 8 18410575119745646737
-15250474 111 18261379010902145530
-15415430 112 18409727352618750144
-15537594 2 18259708882460913867
-15927050 60 17838897037239697901
-16110190 28 18341340001772747073
-16719943 64 18339073770832264131
-17909252 39 18126293167137669144
-19319366 153 17822570486945001363
-19930381 70 17111559550899130187
-19958102 18 18265329495839498076
-20101258 96 18263933313973430075
-20511986 3 17749940064845297200
-20775530 9 18190449657549036195
-221357 26 18266175213291788523
-22393880 68 18410854365581570434
-22849339 104 18340218409475736951
-23379529 103 18271253814993664878
-23559900 14 18340757225939921576
-238078 22 18411700993181325672
-25147074 1 17895468143064960906
-255183 451 17765434636192169495
-3246875 12 18197488744445185968
-329604 57 18263928898741592742
-335352 9 18410569618303802735
-3882209 13 16902952465077835678
-4058900 60 17976260132624652397
-445580 160 18271531914479456846
-44880168 125 17632585971613878598
-484989 97 18263350556327256319
-5309563 4 18048878795199247955
-56633871 153 18054235598981048667
-6437827 68 18269273457224064310
-6823239 73 18272076232579710624
-6898599 12 18261112933003610452
-7237137 82 18333734645351839444
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502.27
-12.6
-4.47
-0.92
-18.63
-0.93
-0.17
-3.06
-2.42
--7
-0.04
-0.93
-0.29
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1104.515
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988173.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988173.sdf
deleted file mode 100644
index ffd033526f7355cebc6db1ce3c1b46e5bd3fd371..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988173.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-2797247
-  -OEChem-10062121533D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-   -7.7705    0.5975    1.7928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9232   -2.8000   -2.3358 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3887   -0.3447    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9408   -1.6473   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0614   -1.2065   -0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7290   -2.0118   -1.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5399   -0.6218   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1810   -0.1652    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6071   -0.6629    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1943    1.3088   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4069   -1.0773   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9113   -1.1362    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6859    1.6446   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5207   -0.6147   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7138    2.2351    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2080   -1.5890    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6977    2.9861   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8174   -1.0675   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7256    3.5766    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1611   -1.5545    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2176    3.9521   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7914   -0.3135   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1873    1.0060    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0737   -1.7393   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5963   -1.3582    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4226    1.2894    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3290    2.1400   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8317   -1.0748    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2448    0.2490    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2012   -1.1779    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2784    0.9294   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2703   -0.2377   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1047    1.9576    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7548    0.3895    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3744   -0.7909    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4765   -1.9678    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3034    3.2789   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5597   -1.0404   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1287    4.3291    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1709   -1.9067    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2267    4.9966   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2781   -2.8166   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8607    0.1337   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2889   -2.3965    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7477    2.3207    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4141    2.1943    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8418    3.1033   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0660    2.0237   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4585   -1.8952    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2797247
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-9
-69
-98
-79
-37
-32
-104
-84
-62
-94
-35
-71
-107
-65
-96
-58
-27
-18
-61
-40
-118
-88
-76
-92
-30
-42
-31
-47
-49
-33
-14
-77
-22
-36
-70
-28
-19
-95
-38
-12
-72
-23
-55
-105
-26
-8
-116
-90
-81
-66
-20
-60
-74
-24
-101
-108
-56
-117
-52
-97
-39
-115
-80
-29
-59
-3
-11
-111
-85
-46
-50
-45
-10
-13
-54
-64
-43
-63
-110
-4
-112
-67
-106
-2
-87
-102
-41
-5
-51
-78
-75
-73
-109
-91
-99
-21
-103
-86
-16
-44
-89
-25
-82
-83
-17
-114
-113
-48
-7
-57
-53
-15
-100
-68
-6
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.18
-10 -0.14
-11 0.57
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.38
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 0.5
-25 -0.15
-26 -0.15
-27 0.14
-28 -0.15
-29 0.18
-3 -0.68
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.37
-43 0.37
-44 0.15
-45 0.15
-49 0.15
-5 -0.43
-6 -0.43
-7 -0.55
-8 0.63
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-6 10 13 15 17 19 21 rings
-6 22 23 25 26 28 29 rings
-6 9 12 14 16 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002AAEBF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.7023
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-52.355
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18272364270957266111
-11421498 54 17386562437032536560
-11545043 162 16660635237874727903
-12035758 1 18270948069488612576
-12107183 9 18343017778933372306
-12107698 1 18261112959237033393
-12166972 35 18413109463271022832
-12403259 118 18341896282137855591
-12422481 6 18201146668662648358
-12616971 3 18342458171044431231
-12633257 1 18272083915970052813
-12978246 48 18271811198796083961
-13540713 5 18126560347956803903
-13583140 156 17896023391883466367
-13590594 115 18261946376055514596
-13668630 136 14129071313752839091
-13673619 4 16877942711203110302
-13782708 43 16081079359949030594
-14117953 113 18270964532072501789
-14341114 176 18187086165353223409
-14466204 15 18336261224156442738
-14739800 52 17484788656577297312
-14849402 71 18187652465524034684
-14950920 106 18186804725184969091
-14955137 171 18336831901093568238
-15021287 119 18409158931151495191
-15475509 8 18271819995163205302
-1601671 61 18342735192214032694
-17809404 112 15195570142931881071
-17818456 19 18131348626643352168
-17980427 23 17988345070803874580
-20721686 146 16845286181652085088
-21033648 29 17773862117586587953
-21521239 73 10809617079276969312
-21774942 28 14692020094073599347
-21987483 16 17973454484405164371
-22849341 161 18409448077198083896
-24771293 8 18198605818320309664
-249057 25 18130216181718320255
-3411729 13 18339080527391177888
-3552219 110 18114185195259426388
-3737641 26 17024296423591690610
-38570 142 17826535527902040772
-404807 78 10735000968594095925
-4516262 110 17899975229304157213
-5104073 3 18337681927035607507
-5385378 56 17774727433307122103
-57359948 33 11959464327649610163
-57634706 306 9798534773292100178
-58083652 198 17970321850806028104
-58260988 587 16372156466790102700
-5912855 24 17977386367228058623
-6058803 2 17982439696661682422
-6086070 43 18042941269236657463
-6176135 31 18272942618031313855
-6371009 1 18272926099518339909
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.84
-16.36
-3.67
-1.88
-17.86
-3.48
-0.14
--3.47
--10.1
--2.73
-1.64
-0.1
--0.82
--2.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1225.567
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988300.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988300.sdf
deleted file mode 100644
index 1611270ccb2e1384c79c8b51ba5663ab3d282096..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988300.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-49830814
-  -OEChem-10062121533D
-
- 45 49  0     0  0  0  0  0  0999 V2000
-    0.8443    1.8790   -0.1079 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3194   -2.5681   -0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0408   -1.0995    0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5298    0.8164   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6587   -2.2847   -0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7492    0.3709    0.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1800   -0.3340   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1311    0.7323   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8735    0.1589   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2229   -0.7018   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5672    0.6405    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3673   -1.7235   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5417    1.9738    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6026   -0.1874   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0763   -2.0514   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0555   -0.3140    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2301   -0.4315    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1770    0.5209    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3465    0.6706   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8846    0.7613   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7420   -0.8120    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5658    0.4316    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7354    0.5814   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3450    0.4619    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5384   -0.7583    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8914    1.6952   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5278    0.1828    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2123    1.3884   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0193    2.9402    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7243    0.7887   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7021   -2.8013   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5840    0.4945    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8869    0.7620   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6040   -1.7843    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9253   -2.0114    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0291    0.3382    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3317    0.6056   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7809   -1.6947    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7380   -3.2919   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4965   -1.7366   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6565    2.6347   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5618   -0.0290    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0031    2.1001   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3150    0.3940   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1917    0.2854    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  2  0  0  0  0
-  2 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 39  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 44  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 21  2  3  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 37  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830814
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 0.03
-11 0.05
-12 0.41
-13 -0.11
-14 -0.18
-15 0.16
-16 0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.62
-20 0.23
-21 -0.11
-22 -0.15
-23 -0.15
-24 0.1
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.57
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-5 -0.9
-6 -0.9
-8 -0.05
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 donor
-1 5 donor
-1 6 cation
-1 6 donor
-3 2 5 12 cation
-3 3 4 16 cation
-5 1 7 8 9 13 rings
-5 3 4 16 17 20 rings
-6 11 18 19 22 23 24 rings
-6 17 20 25 26 27 28 rings
-6 2 7 9 10 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.7083
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.996
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260546719349076211
-10050765 1 18122626046144394756
-10162869 55 18339071684227102135
-10299344 5 17095521807369697792
-10319688 140 17202215018874713654
-10411042 1 17835805197288783542
-10670039 82 14692578689446848067
-10816530 90 18335712671693300388
-10835480 77 18337388237499194629
-11135609 127 14261054533635795434
-11135926 11 18411127035538162927
-11315181 36 9799694810062364543
-11646440 116 18060425741416559272
-11719270 70 18411418397429355034
-12664476 115 18334292068642998501
-12838862 33 18270948103057430280
-13617811 41 18335432253558060956
-13673619 4 9655574111111438283
-13685833 64 8142086463682236279
-14118638 360 18059577932500428297
-14170010 4 18412829083552793364
-14251764 18 17894910741665570153
-14251764 46 18410575093258301248
-14394314 77 17916596332635015121
-14933364 13 18408608054878455717
-15131766 46 17026298896881264620
-15183329 4 18411141325147459977
-15289351 153 18201434719329156880
-15419008 145 18188198806538553920
-15419008 47 17917705799327005081
-15461852 350 17560794477196449389
-15840311 113 17603873338594258396
-15849732 13 17917712417691512484
-16087824 20 18410293584075645188
-18608769 82 18335701659038157885
-19611394 137 17823714147364188401
-19841028 212 17822566106922515026
-20771845 171 17821740412413370854
-21033648 29 17915724561488788122
-21150785 3 14189575238967734217
-21298829 104 18272655606625591705
-21403212 168 18272649052473459298
-21792934 111 18341040814757323434
-22224240 67 18410289237473276331
-22956985 138 17827066313505037834
-24771293 8 18057026107962993896
-24893992 56 18272085046089939371
-249057 3 15841548608907660972
-3178227 256 18408321107834114448
-335352 9 18412545448861751804
-335507 130 18339645637992535783
-3545911 37 18412265047584517285
-4073 2 18040443208994365331
-4093350 32 17560805390038890310
-5104073 3 18261118410109389739
-5385378 56 18410572851787188770
-5758199 1 18343584044854682355
-58260988 647 15213846109983544872
-59755656 215 18342178851798347028
-9962374 69 12685383997497834699
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.17
-26.39
-1.93
-0.92
-21.4
-0.62
-0.13
--8.1
-4.1
--0.02
--0.25
--0.94
--0.08
-0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1243.308
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988370.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988370.sdf
deleted file mode 100644
index 11cac4a73616eef06ce7a6a2cea23d92ae572a9f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988370.sdf
+++ /dev/null
@@ -1,536 +0,0 @@
-9825149
-  -OEChem-10062121533D
-
- 65 70  0     0  0  0  0  0  0999 V2000
-   -4.2654   -0.5804   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2674    1.1158   -0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3325   -2.1733   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7164    3.1111    1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7640    4.5509    1.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3451    4.0107    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7572   -0.7876    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5846    0.5280   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5681   -0.9975    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2441    0.6540    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1289   -0.8662    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2911   -3.2570    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6409   -2.2928   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8968   -4.4276    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7865   -3.7941   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9102    2.3034    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2048    0.5587   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5700    2.5203    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1313    1.4110   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0041    3.6961    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1550    1.1192   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0554    4.2100    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0970    0.4029   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4646    1.5518   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3471    0.1194   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7146    1.2682   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6558    0.5520   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5227   -0.8362   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4017   -1.5854    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3797   -2.9757    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2304   -0.8831    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1967   -3.6723    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0475   -1.5799    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0307   -2.9745    1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7104   -1.3871    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2226    0.8486   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6827   -1.3915    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7396   -1.6077   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0141    1.4253    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5602    0.7320    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2151   -0.1018   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9095   -0.6423    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2751   -3.4979    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9035   -3.0328    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4479   -1.9267   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6847   -1.7528   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4655   -5.0865    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1146   -5.0275   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4388   -4.0892   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8288   -4.1131   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2911   -0.3864   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6371    4.9158    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8669    0.0611    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7428    2.1122   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9400    3.3961   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7183    4.8735    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9539    1.6054   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6038    0.3668   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0260    0.1029   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3913   -1.4436   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7323   -3.5298   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2501    0.2033    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1831   -4.7582    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6963   -1.0365    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6667   -3.5169    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 55  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 51  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 54  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 62  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 63  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9825149
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-119
-222
-215
-168
-15
-70
-169
-58
-127
-202
-159
-91
-180
-132
-206
-172
-96
-199
-28
-196
-211
-130
-93
-154
-221
-166
-187
-69
-210
-20
-126
-217
-78
-188
-198
-129
-150
-158
-82
-131
-11
-170
-205
-167
-148
-117
-218
-184
-102
-73
-81
-161
-110
-179
-165
-112
-22
-144
-76
-121
-183
-193
-145
-43
-27
-194
-156
-85
-212
-189
-203
-16
-34
-176
-59
-114
-55
-124
-204
-171
-200
-138
-50
-104
-208
-56
-186
-40
-52
-220
-164
-18
-182
-223
-83
-14
-137
-195
-125
-133
-201
-147
-54
-118
-106
-39
-191
-38
-181
-86
-21
-136
-6
-32
-122
-139
-45
-152
-101
-37
-173
-63
-103
-143
-90
-153
-197
-123
-26
-19
-29
-175
-213
-116
-219
-97
-24
-30
-92
-84
-67
-66
-151
-23
-47
-100
-115
-88
-17
-53
-57
-12
-192
-9
-209
-111
-178
-216
-141
-68
-98
-113
-42
-72
-214
-25
-13
-140
-36
-160
-155
-107
-80
-185
-146
-207
-61
-41
-79
-105
-135
-75
-128
-46
-62
-163
-87
-162
-95
-74
-49
-108
-89
-2
-31
-65
-109
-99
-120
-60
-71
-48
-190
-7
-4
-51
-174
-64
-44
-5
-33
-149
-77
-157
-142
-8
-94
-3
-35
-10
-134
-177
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-11 0.27
-12 0.27
-13 0.27
-16 0.11
-17 -0.3
-19 -0.05
-2 0.22
-20 0.41
-21 0.05
-22 0.47
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 0.42
-29 -0.14
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.57
-5 -0.62
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-6 -0.9
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 cation
-1 6 cation
-1 6 donor
-3 2 4 16 cation
-3 4 5 22 cation
-4 7 8 9 10 rings
-5 2 16 17 18 19 rings
-5 3 12 13 14 15 rings
-6 21 23 24 25 26 27 rings
-6 29 30 31 32 33 34 rings
-6 4 5 16 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0095EB7D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.2158
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10740516 88 18187096065485976139
-117089 54 18340491058796229430
-12013929 27 18042127562340609014
-12342043 65 18261666052008401773
-131258 43 17676499375073345396
-13383661 66 18261674783566580242
-13673619 4 18187081767375375253
-13782708 43 18115014295102420951
-13947947 140 18334853914294062947
-15324884 4 17827319398019857165
-15467298 65 17687177596333875506
-15773216 30 18190189060899228812
-15803439 3 13840271372643963208
-16120349 189 9294992584212088346
-19246450 95 17703232802739629913
-19301679 30 18200882772992231382
-20505436 4 17126490836535714229
-21095086 4 18333734610882084367
-21130935 74 18195250147355446867
-21716022 299 18188221974188293844
-21796203 349 17988920085441775692
-25269216 80 15647058145150117847
-255183 451 17967256415986651964
-2747138 104 18342449302011077986
-3504750 166 18411418454308447943
-3525247 94 18340767170424780871
-3862424 121 18260835878012217510
-393628 179 10303808757467177107
-3991529 202 18341620321978593387
-4408954 64 18270694099113681609
-44426699 153 18408606985568866040
-513202 73 17773020978850003340
-57816373 69 18192709158624302775
-58260988 114 18268996379834753488
-58260988 647 18336270123782250947
-6058803 2 16913387852611316373
-636775 8 18337958883971181422
-86090 222 17531517810953374011
-8863177 126 18261667194675131711
-999808 66 18408881828631165175
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.93
-23.97
-6.19
-1.97
-10.17
-0.95
-1.01
--44.04
--6.73
--5.51
--2.7
-2.41
-0.88
-5.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1477.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-359.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988387.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988387.sdf
deleted file mode 100644
index d1beb699256e1ecb67b6868c9a12f1bd0f4ec0f8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988387.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-49830352
-  -OEChem-10052115193D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    5.2553    0.6097   -1.7960 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3431   -2.2448    0.5672 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0928   -2.6774   -1.1586 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4661   -0.3891   -0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9445   -0.6492   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8037   -0.6837    2.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5303   -1.3528   -0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5043   -0.1504    2.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6590   -0.0451   -0.8950 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4896    1.6462    0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7862    1.4101    0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9507    0.1759    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2324    0.0800   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0131    0.6894   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3122   -0.3971    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6025    0.9348   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7715   -0.2210    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6309   -0.5031    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5878    0.9633   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0229   -0.7599    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6790   -0.0720   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1619    2.1785    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3339   -1.6792   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1254    1.4091   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4956    0.4688   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6849    0.1652   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2021    2.4158    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6104   -2.2610   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5753    0.7656   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0974    0.8863    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1911    1.6814    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2966   -0.4250   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6830   -0.1459   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4839    1.1655    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5893   -0.9410   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1063   -2.0479    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1155    1.3553   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7961   -1.1386    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0074   -1.0473   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8687    2.9735    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0916   -2.6963    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3336    1.5319   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3349   -0.6642   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5312    3.3896    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4295   -0.4492    3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6796    0.1794    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7330    2.5760    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7979   -2.2249   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4951   -1.9409   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3296   -3.2746   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7235    2.3723    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0497    2.7048    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5039   -1.1001   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3320    1.7896    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7049   -1.9571   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3773   -2.4969    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5 33  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 45  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 25  2  0  0  0  0
- 10 24  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 47  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 51  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 54  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830352
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-9
-3
-6
-14
-11
-4
-13
-17
-19
-8
-5
-10
-2
-18
-12
-16
-15
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.55
-11 -0.55
-13 0.04
-14 -0.05
-15 0.05
-16 0.05
-17 0.41
-18 -0.05
-19 -0.11
-2 -0.34
-20 0.16
-21 -0.15
-22 -0.15
-23 -0.3
-24 0.12
-25 0.14
-26 -0.15
-27 -0.15
-28 0.26
-29 0.69
-3 -0.34
-30 0.12
-31 -0.15
-32 -0.15
-33 0.08
-34 -0.15
-35 -0.15
-36 0.96
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-46 0.4
-47 0.37
-5 -0.36
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.62
-7 0.31
-8 -0.9
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-1 9 acceptor
-3 6 8 17 cation
-5 1 12 13 14 19 rings
-5 7 9 18 23 25 rings
-6 16 21 22 24 26 27 rings
-6 30 31 32 33 34 35 rings
-6 6 12 13 15 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.3687
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17022621961671063805
-10162869 55 17167863079797426628
-10299344 5 17967813838792033049
-10533779 47 15985112890186959502
-11386260 185 15574718032125864653
-11456790 92 15339117944358692227
-11534866 41 17489873722258078782
-11607047 74 18266180707641974996
-12013929 94 18410858762984483786
-12089408 11 18408045099923666245
-12498461 61 17846775226719986263
-12539745 222 18060422374742941801
-12592606 108 18334574646750453833
-12741549 16 16988840541678339696
-13553643 46 12751235891937461739
-14117953 113 16153716414511667742
-14118638 360 15864343606338520500
-14202775 3 18343308045845788726
-150020 25 14345796050550940905
-15065858 18 18343015584231535749
-15183329 4 17095239220793153065
-15198563 99 14851874817340215407
-15247644 1 18335423478629274659
-15510794 2 17988928851005913591
-15840311 113 18334860537676887868
-16728433 110 18261110811331866413
-16728433 281 14057821791894657695
-1818759 1 18410855455981089007
-19315958 150 15770061631097185492
-20105231 36 18341331111607552278
-20721686 124 13045941292656022664
-21362267 20 18273212019486600695
-21792938 703 18335431157196986891
-232437 2 18412827979698758094
-23522609 53 17970374575878620693
-24893992 56 16343695547605885550
-249057 3 16370733642608627828
-3178227 256 15554440787758753692
-335352 9 17313107449430369544
-3383291 50 18060700628947548855
-54039377 194 18408886239699318733
-57303763 39 17987796444724907502
-6081469 158 16988562386346987448
-9962374 69 18409444821228005285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.54
-41.41
-2.05
-1.43
-51.58
-0.44
-0.57
-30.22
--5.86
-3.05
--0.2
--2.86
-0.23
--1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1517.806
-
-> <PUBCHEM_SHAPE_VOLUME>
-376.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988437.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988437.sdf
deleted file mode 100644
index 7a0faa515accc60ce5218796f78cf5e0027a22b1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988437.sdf
+++ /dev/null
@@ -1,487 +0,0 @@
-3086685
-  -OEChem-10052115193D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -3.2724    0.4260    1.8356 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6235   -0.7942    1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5260   -1.6296   -1.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8616   -1.5157   -1.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1376   -2.0264   -0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0507    0.7697    0.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0254   -0.1979    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0377   -0.8643   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1618   -0.6437   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3638   -0.7041    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5988    0.1744    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7733    0.6814    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5499    0.8563    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0506    1.0577    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4897   -0.2216   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1278    0.4064   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5546    2.2394   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6351   -0.6218   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7064    0.9347   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1332    2.7676   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6880   -0.8302    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2089    2.1153   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9908   -0.1526   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0699   -0.6684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3285   -0.1945   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5996   -3.3315    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2904    1.2066    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4496    0.7610    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1610   -1.2494   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5754    1.2207    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7422    1.5384    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0551   -2.2512   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5889    0.5066    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7223    2.7733    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5773   -1.3520   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5454    0.4371   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7472    3.6878   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6596    2.5269   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3989   -1.9864   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9688   -1.4136   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2136   -0.5689   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7527   -4.0211    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3647   -3.6645   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0214   -3.2881    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3306    1.9513    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4206    1.1447    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 21  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  3  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3086685
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-14
-100
-175
-70
-55
-195
-191
-128
-6
-86
-203
-108
-217
-176
-178
-30
-170
-185
-193
-210
-189
-158
-219
-97
-147
-182
-199
-22
-48
-201
-76
-41
-140
-130
-154
-208
-82
-150
-73
-131
-212
-149
-198
-141
-36
-89
-163
-66
-215
-122
-31
-95
-132
-174
-107
-138
-190
-184
-168
-27
-98
-112
-200
-65
-153
-164
-116
-18
-157
-113
-79
-120
-216
-214
-106
-83
-186
-47
-57
-172
-59
-94
-64
-173
-78
-115
-205
-192
-46
-177
-171
-45
-188
-152
-103
-49
-33
-42
-121
-213
-124
-123
-38
-17
-211
-74
-165
-10
-133
-109
-136
-161
-202
-19
-61
-139
-181
-71
-21
-91
-125
-117
-129
-50
-75
-127
-159
-102
-218
-80
-111
-155
-142
-11
-209
-90
-119
-180
-204
-15
-162
-88
-167
-35
-92
-137
-25
-63
-196
-146
-13
-72
-20
-53
-99
-23
-4
-206
-187
-93
-160
-5
-207
-126
-151
-69
-16
-2
-9
-144
-194
-34
-135
-104
-145
-26
-197
-77
-87
-7
-134
-43
-52
-58
-105
-166
-44
-114
-68
-24
-143
-32
-29
-3
-183
-84
-156
-81
-56
-85
-8
-12
-60
-169
-37
-28
-148
-62
-118
-54
-179
-101
-96
-110
-39
-51
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.2
-10 -0.15
-11 0.1
-12 -0.15
-13 -0.15
-14 0.1
-15 -0.1
-16 0.09
-17 -0.15
-18 -0.18
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.54
-22 -0.15
-23 0.34
-24 -0.15
-25 -0.15
-26 0.3
-27 0.16
-28 -0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.71
-40 0.15
-41 0.15
-45 0.15
-46 0.15
-5 -0.73
-6 -0.62
-8 -0.15
-9 0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 3 4 7 8 9 rings
-6 14 16 17 19 20 22 rings
-6 6 23 24 25 27 28 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-002F195D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.1461
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18409165510867092190
-10087517 78 17385723556467873269
-10299344 5 14189574135372350180
-11089746 13 16877947143867582380
-11103572 155 11167675273892302884
-11135926 11 17560803203895235935
-11434127 23 18341609275069084711
-11477941 20 18114455734780052989
-11991303 11 18059568135580189870
-12082328 90 17918279714157020825
-13631057 29 18341049709693057243
-13911987 19 17846771871954310581
-13914758 101 17894630340715507288
-14251764 18 15936412243470063124
-14767858 380 16988556888693922036
-14856354 85 18187930633613583655
-15064986 266 18058173830756669513
-15183329 4 15502377829266349488
-15419008 47 18412541016018620408
-15461852 350 18260555536890548318
-15849732 13 18342458158191301676
-17093844 174 8934997049512910477
-17686467 74 18115873077638932993
-19489759 90 17821452348207286961
-21150785 3 16988839476156729340
-21756936 100 16805609136416916769
-21792961 116 18202282472410855438
-23516275 137 12750702671531119716
-23522609 53 13829575431072114386
-23559900 14 17059762430034512816
-2838139 119 17240770587612618901
-445580 167 16702294672947848168
-5207 217 18060421318021905754
-54039377 194 15984811680278719877
-58260988 114 15625650748499717231
-6328613 192 15141259745003884964
-6691757 9 16371018403203821704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.28
-23.44
-2.27
-1.57
-39.62
-0.4
--0.2
--1.77
-3.39
--5.43
-0.76
--1.13
--0.53
-2.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.661
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988537.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988537.sdf
deleted file mode 100644
index 710813c9589c45b3bc9ac01e8cc3e4dffabe66ce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988537.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-23882428
-  -OEChem-10052115193D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -5.4516   -0.2840   -1.6346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8777    1.4757   -1.0552 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1666   -1.5429    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4745   -0.6952   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6733   -0.1192    0.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1719   -2.8868    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5316    1.3109    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8893   -0.7897    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4347    2.1029   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9306   -0.1833   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3415   -0.8515    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5506    1.9773    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7004   -0.8099    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2246    3.4916   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0748   -2.1506    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0811   -0.9180   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7502    3.3544    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1366    4.1135    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8327   -0.6511   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8366   -0.9303    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1552   -2.2466   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1008   -0.6126   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1050   -0.8917    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2370   -0.7330   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5370   -0.5301   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512    1.4619    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9175    4.1105   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3232   -2.7576    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5917    3.8279    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0073    5.1846    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9661   -0.5736   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7521   -1.0497    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0216   -2.8605   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1311   -0.4908   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9865   -0.9846    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0764   -1.3742   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1163    0.4320   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5960   -0.5208   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 14  2  0  0  0  0
- 10 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 25 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23882428
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-23
-25
-8
-6
-26
-24
-9
-18
-29
-16
-21
-30
-27
-17
-22
-28
-15
-14
-19
-20
-2
-13
-12
-7
-5
-11
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.1
-11 0.54
-12 -0.15
-13 0.09
-14 -0.15
-15 0.16
-16 0.18
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.2
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.15
-24 0.08
-25 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.36
-5 -0.29
-6 -0.62
-7 0.12
-8 0.12
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-6 13 19 20 22 23 24 rings
-6 2 5 7 8 9 10 rings
-6 6 8 10 15 16 21 rings
-6 7 9 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-016C6ABC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.1475
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.555
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18339636751294101089
-11477941 20 18198366047286419020
-11578080 2 16882117586981798876
-11640471 11 17533791403346845544
-12293681 160 18186239532609324632
-12553582 1 18410009931824231139
-12741549 16 17203027626338275099
-12788726 201 18335420106271994554
-13009979 54 17608905626350505106
-13140716 1 18263916804440826075
-13149001 5 18190180289710664843
-133893 2 17908446966416795729
-13540713 4 17973430290605990955
-13544653 18 16988847189295799482
-13583140 156 17628887112130630570
-14251757 5 18336829701980583557
-14347332 77 18268717100140368566
-14790565 3 17907855103118902241
-15475509 8 18201722800287412869
-16752209 62 18190726566911902523
-16994733 274 15285352921335322045
-17357779 13 18131338709453056925
-17818456 19 17830716678743778258
-1813 80 18201438111894488283
-19319366 153 17604981521560453891
-20642791 239 17967257519809427813
-20642791 35 18337096930904571321
-20775438 99 17474940408015867766
-20871999 31 18411698751498183639
-20905425 154 18265038318368667513
-21285901 2 17988077786325491055
-22182313 1 18197754752205050081
-22620623 9 17987514818902114477
-23352939 185 18201443617984702384
-23419403 2 17973409338980224012
-23557571 272 18201428139365458288
-23558518 356 17758673343738868451
-23559900 14 18338226184552936245
-24893989 43 16759648429068644789
-255183 451 18054513779570001351
-266924 1 17896874357674393426
-2838139 119 15213013869216235438
-3298306 158 17832706051586981052
-352729 6 17400616257293766129
-4280585 95 18340756135191645266
-465052 167 13110669623401802039
-484985 159 15983708718921766998
-57527293 21 17629166512263480290
-6669772 16 17480024533224995780
-6823239 73 18265036094012925681
-7164475 11 18192987128453863258
-81228 2 18270967825773886489
-84936 31 17486482978077897705
-9709674 26 18048862285702917487
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.51
-9.53
-3.79
-1.7
-5.06
-4.57
--0.31
--6.73
--6.86
--2.53
-0.8
-1.64
--0.48
-0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1084.321
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988581.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988581.sdf
deleted file mode 100644
index c7173e665397f38397f700cad37808ef513aa022..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988581.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-2827827
-  -OEChem-10052115193D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-    0.7300    2.3724   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6535   -2.6168    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0841   -0.8782   -0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8486   -0.2906    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8544    1.3713    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5278    0.1274   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9661    0.5106   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8903    0.5092   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5190    1.0096   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2403   -1.2921   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0091   -1.7376   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3621   -1.4226    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1263    0.8837    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5230   -0.1201    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2511    0.0607   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4375   -0.4188    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1887    1.9318    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1188    1.5805   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2162    0.3478   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0407   -2.0098   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2151   -2.8024   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5321   -0.5032    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5822    0.9294    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2263   -0.6915    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9151   -0.5826    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4662    1.1048    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5121   -0.0992   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4523   -0.7769    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9814    2.5503    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1859    1.4969    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2163    2.5820   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1347    2.8009   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2827827
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.53
-10 -0.15
-11 -0.04
-12 0.62
-13 0.03
-14 0.27
-15 0.27
-16 -0.14
-17 0.14
-2 -0.57
-20 0.15
-21 0.15
-28 0.15
-3 -0.23
-32 0.45
-4 -0.81
-5 -0.62
-6 -0.14
-7 0.41
-8 0.5
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 donor
-1 2 acceptor
-1 4 cation
-6 3 5 8 12 13 16 rings
-6 3 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-002B263300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.5419
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.404
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18333730242868065747
-10493431 412 18269564849401301561
-10967382 1 18266465304351968999
-11132069 177 18410857637739929980
-11680986 33 18269005188923486351
-12119455 92 16988840562598663774
-12236239 1 17894353276738846348
-12251169 10 18335421265934126773
-12382932 28 18412264999722705145
-12403814 3 17676488320064745717
-12500047 106 18342173341297342305
-13140716 1 18339367477897075913
-13214271 11 18343862225301093054
-13380535 76 18412546475105844647
-13583140 156 16877662344718280645
-13675066 3 18131070459086871446
-13760787 19 18113622283216671526
-14178342 30 18411699876684929523
-14897335 6 18340487764344654247
-15196674 1 18411421670062241014
-15209294 21 17916311554284354625
-15219456 202 18131078086732752038
-15375358 24 18201158758684285181
-15375462 189 17821721728756513336
-15442244 35 18336829804964989380
-15536298 74 18199753544122062342
-16945 1 18411428314724586735
-17804303 29 18413110588736881664
-1813 80 17023188159379506758
-18186145 218 15913330225716836694
-19422 9 18113902718769105158
-19784866 170 18337958891732102366
-200 152 18059847398811688111
-20645477 56 18340772559410309849
-21267235 1 18336838570756071447
-212916 134 18270949151277026585
-21501502 16 18263651834269124757
-22182313 1 18129683927405728375
-2334 1 18051137183381248269
-23366157 5 17825669121371524164
-23402539 116 18343576326513413740
-23463225 33 18334013887066810190
-23557571 272 17988931093089773959
-23558518 356 18117565252146742769
-23559900 14 18271814471803464622
-2748010 2 17904773184809927445
-335352 9 18410578340311833708
-34934 24 18337388240839100295
-5104073 3 18337675312253345344
-53812653 166 18271805692130681960
-57005193 9 18337386054938052077
-573450 72 18334287678268102058
-58807428 26 18263360304673942579
-77492 1 17821447980288778838
-90316 7 18114168705904323100
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-323.17
-8.14
-2.11
-0.84
-4.94
-0.32
--0.24
--1.5
--1.53
--2.09
-0.1
-0.67
--0.02
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-684.605
-
-> <PUBCHEM_SHAPE_VOLUME>
-180.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988594.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988594.sdf
deleted file mode 100644
index 9a83b914b4f0b63b3b8b0b6b35cd1e3b31883679..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988594.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-49830377
-  -OEChem-10052120443D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -6.4532   -2.3432    0.4586 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1848    0.9915    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3178   -1.0451   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1525   -0.7015    0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2760    0.6383    0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9194   -0.5147   -0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9602    1.6642   -1.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5734    0.6471    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7509    2.2549   -0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5558   -0.6140    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6412    0.0347   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7796   -0.3634    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7369   -0.8128   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2627   -0.0435    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8621   -1.9046    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7959    1.3124   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9240    0.3040    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3818    0.7626    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1745   -1.1557   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9699    1.0964    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5263   -0.8220   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3879   -0.0281    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9396    0.7391   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8982    0.3127   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9615    1.1083    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1411   -0.8117   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2679    0.7796    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4474   -1.1405   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5108   -0.3449   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3484   -1.5333   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2336   -2.6166    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0604    1.4237    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1234   -2.0355   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2670    1.9766    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2020   -1.4849   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4875    1.4719    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8643    1.0462   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4786    1.4801    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9077    3.1664   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8567    2.0449   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7862    1.9873    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3738   -1.4767   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0959    1.3990    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6381   -2.0159   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5278   -0.6009   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 22  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 43  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830377
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-28
-16
-2
-36
-27
-30
-17
-22
-26
-8
-33
-31
-4
-24
-11
-20
-32
-12
-35
-21
-7
-15
-9
-14
-5
-13
-34
-3
-25
-29
-10
-6
-18
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.09
-12 0.12
-13 0.3
-14 0.72
-15 -0.11
-16 0.41
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.69
-23 0.47
-24 0.12
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.37
-39 0.4
-4 -0.55
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.55
-6 -0.57
-7 -0.62
-8 -0.55
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 8 donor
-1 9 cation
-1 9 donor
-3 6 7 23 cation
-5 1 10 11 13 15 rings
-6 12 17 18 19 20 21 rings
-6 24 25 26 27 28 29 rings
-6 6 7 11 13 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.7587
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17842007593919603466
-106641 1 12103842359376651858
-10669705 176 18410012117851723830
-11135926 11 18131641066967423275
-11181472 205 17095803210128497500
-11315181 36 18342461448204659827
-11638347 137 11743847950444547124
-11672396 167 18128822933515524934
-12082328 90 17988926639182450493
-12089408 11 16298385782244203922
-12539745 222 14490775467936721601
-12758862 11 18410572928600306528
-12838862 33 18131339818419867034
-13553643 46 13623530182412192950
-13885169 127 18334013895509071130
-13974486 27 18187649166620894213
-14251764 18 16805321093986459936
-14251764 46 14549023182136739370
-14617042 71 13623829267240139742
-150020 25 18412259536772757052
-15131766 46 17755307013567348668
-15183329 4 18187081732772946393
-15198563 99 18342182107738245316
-15328684 2 16951388963180031136
-15419008 47 18343013398125428888
-15419008 91 18339626932761544136
-15461852 350 18259989296480579079
-15510794 2 18413673521326226831
-1577012 14 17312814970388770411
-15849732 13 18413108381540254476
-15979999 66 18410013264814785556
-1754908 1 11815895644113359582
-1818759 1 15267345132585576164
-19315958 150 12035447238813699280
-195137 175 16298389063082136558
-19841028 212 18187643554142545098
-21150785 3 17275101730420411220
-21267235 1 18060145361977982986
-21792961 116 18272371953451121634
-23576562 1 18116432733352347701
-249057 3 17822295720891465254
-3092352 35 16153426159994186962
-335352 9 17917714622059176804
-395649 100 18272091565592267169
-4339292 15 10375858668520216937
-44802255 64 18187636987137165991
-5219985 9 15698283313413314474
-54039377 194 16845285073513235397
-5758199 1 15719109158617549704
-5969126 39 17060340690834831097
-6081469 158 18412263918419757244
-6201320 215 16951109678557065836
-6691757 9 16298395660558365129
-67123 10 18341614841446958774
-68570916 9 10663515124854477928
-9962374 69 16486963025497344360
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-559.03
-32.7
-1.7
-1.12
-41.61
-0.13
-0.02
-0.07
-10.84
--2.88
-0.07
--0.72
--0.16
-2.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1219.919
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988608.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988608.sdf
deleted file mode 100644
index 55ba80eed2b48f39c54e2cc8e24b0de11e322350..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988608.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-49830544
-  -OEChem-10062121533D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    4.0612   -3.2098    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7410   -0.6609    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7707   -0.8688   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5090   -1.7046   -0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3569    1.1122   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2066    4.1872   -0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9231    3.6275    0.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6366   -0.4078    0.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7050   -1.2958   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4520   -0.1621   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7453   -2.6501    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7954   -2.0888    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6079   -0.8558    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2132    1.9421   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7122   -2.5821   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0570    2.5252    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1857    1.6886    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0073    3.5729   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1229    3.0015   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4979   -1.5265    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0058    3.8430   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2786   -3.5749   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8500   -1.4634    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1512    2.6166    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6307   -3.5120   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4165   -2.4561   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9992   -0.1779    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4777    1.0806    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1321   -3.6638    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8511   -2.4416    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9357   -1.1088   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2037    1.6570   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2447    0.8823    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9284    3.1863   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0546   -0.7557    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9336    4.6660   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6779   -4.4019   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4997    1.9875    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5951    4.9926   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0706   -4.2854   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4539   -2.4757   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1511    0.2749    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9218    1.9415    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3270    0.9985    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5425    1.2284    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3 27  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830544
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-111
-64
-74
-85
-100
-79
-23
-80
-91
-35
-7
-109
-25
-77
-46
-51
-54
-27
-67
-40
-4
-97
-83
-101
-98
-75
-89
-115
-43
-50
-39
-81
-2
-45
-61
-59
-87
-10
-42
-12
-69
-30
-106
-86
-22
-3
-102
-49
-72
-112
-119
-110
-47
-117
-82
-53
-33
-68
-37
-11
-41
-21
-84
-99
-66
-28
-38
-104
-29
-107
-71
-96
-44
-113
-62
-95
-88
-5
-57
-9
-52
-32
-114
-116
-19
-34
-31
-90
-8
-103
-6
-24
-14
-26
-20
-70
-94
-93
-56
-36
-13
-55
-60
-65
-48
-73
-76
-16
-108
-15
-92
-118
-18
-63
-58
-78
-105
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.03
-11 0.51
-12 0.64
-13 0.64
-14 0.1
-15 -0.14
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.12
-24 0.14
-25 -0.15
-26 -0.15
-27 0.57
-28 0.06
-3 -0.57
-31 0.4
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.87
-40 0.15
-41 0.15
-42 0.37
-5 -0.6
-6 0.3
-7 -0.71
-8 -0.55
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 donor
-4 9 10 12 13 rings
-5 6 7 16 18 24 rings
-6 14 16 17 18 19 21 rings
-6 15 20 22 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.7555
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.139
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17975403625824838403
-10074138 170 15953261928132704483
-10439779 11 17837196439878579376
-10688039 33 18113901511551083213
-1100329 8 18410575132119021107
-11513181 2 17844246207893878311
-12422481 6 17907890339050886553
-12788726 201 18340222829276717152
-13004483 165 18335973178264839282
-13122387 1 17978516325783335861
-13140716 1 18338515364896362738
-138480 1 15529675004763854606
-14028597 1 17604410926713004082
-14117953 113 18268717104276495869
-15210252 30 18115312327236424692
-19930381 70 16899049267623643919
-20567600 299 18054789747733174652
-20764821 26 18337100263371646381
-21133410 221 14029131616579572681
-21860390 5 18270122451851570550
-22113638 7 18412263952030370207
-238 59 17116076344322713630
-3052486 1 18193290589447056302
-338550 245 18337402534775708673
-3680242 22 18337963294163596243
-463206 1 18339929328370349049
-653340 110 18269548347836263656
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.71
-9.78
-6.3
-1.07
-4.38
-3.45
-0.13
--4.76
--1.74
--0.08
-1.18
-0.06
-0.35
--2.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1178.478
-
-> <PUBCHEM_SHAPE_VOLUME>
-284
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988622.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988622.sdf
deleted file mode 100644
index 53b864f5cd1c0610705189f164dc991dbea862df..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988622.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-49831048
-  -OEChem-10052115193D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    2.8074    0.6003    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4517    0.5680    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8995   -0.0628   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6370   -0.4397   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9322   -0.5899    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0244   -1.6787   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6944   -1.7998   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6064    1.6883    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5266   -0.7954    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7894    0.2087   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3174    0.2529   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8868    1.2551    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4314   -0.8187    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5405    1.1943   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8248   -0.8605    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9338    1.1526   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5760    0.1251    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6380   -2.5206   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1838   -2.7292   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2051    2.6424    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8862   -1.7964    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9012    1.2261   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8007    1.8260    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8880   -1.5954    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0573    2.0020   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3253   -1.6576    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5190    1.9199   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6608    0.0932    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  4  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  5  2  0  0  0  0
-  3  4  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 20  1  0  0  0  0
-  9 11  2  3  0  0  0
-  9 21  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831048
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.51
-10 0.03
-11 -0.18
-12 0.08
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.15
-19 0.15
-2 -0.65
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.57
-4 0.14
-5 0.42
-6 -0.11
-7 -0.14
-8 -0.3
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-3 1 3 4 cation
-5 1 3 4 8 12 rings
-6 1 2 4 5 6 7 rings
-6 10 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.689
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.508
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18262231244309395568
-10014705 185 18187361005143571021
-10912923 1 17561083584092973059
-11128504 68 15913325822926959168
-11287383 113 18409168822402973723
-11471102 20 18343864403308395702
-11595378 159 16660913401162900621
-12107183 9 17480311071698298387
-12236239 1 16774081760648417035
-12730499 353 18411989065496925634
-13081056 2 18410011035256299045
-13760787 5 17561366153959088615
-13955234 65 18273213067579231570
-14341114 176 18409455777868769217
-14528608 73 18272929448917363829
-15196674 1 18410011005391832045
-15375358 24 18333733515844200483
-15961568 22 17531534277637129508
-16079462 125 18187070746779548085
-17834072 33 18131346427804739015
-17844677 252 18341620274195784661
-19489759 90 17240480312870027193
-200 152 17917991659791267315
-20279233 1 18260274035906747819
-20645477 56 18259984864712353637
-20645477 70 18201440220818753334
-21033648 29 18339910572280160273
-21065201 7 17530966843689766739
-22289505 5 18341889650149584188
-22854114 59 18409731772287745203
-23402539 116 17967809479131098295
-23402655 69 18202281394294578942
-23557571 272 17749107751495931237
-23559900 14 18041002782581070134
-239999 70 18342181029579485422
-2916195 48 18334008423546968137
-29717793 49 16988567861939633772
-3060560 45 17989211434801669998
-33824 294 18410575059294695514
-3545911 37 18410295813252523967
-4047638 21 18410293618872466818
-4072396 5 18341881980049806074
-4214541 1 18408323263928523081
-42630746 31 18202002118979693718
-42788 4 18408886239329903889
-4325135 7 18343016735825843679
-449060 50 18411419522736621247
-5104073 3 18260832540790278731
-5281201 14 18341618061949835580
-542803 24 15719396126783429119
-77779 3 18411139108806788591
-8272917 22 18059580139633759014
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.91
-12.97
-1.61
-0.76
-5.03
-0.09
--0.01
--3.09
-0.14
--1.08
--0.09
-0.33
-0
-1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-737.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988692.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988692.sdf
deleted file mode 100644
index efe87fe57d252f109dd925c0aee115ad78cc1ba0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988692.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-49830937
-  -OEChem-10062121533D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    2.4228    3.3085   -0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8445   -1.2874    0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4670    0.0778   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6835    1.3836   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9083    1.2947    1.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5484   -2.5311    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3004   -0.0907    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7051    1.1112    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4829    1.4604    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0799   -3.5390    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3059   -3.0414   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7139    0.9810    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6152    2.1061   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2688   -0.2083   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7973    0.6125    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9652    0.0539   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1137   -1.0147   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2589    0.5597    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4317   -1.0156   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9978   -0.2210   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6254   -2.3892    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9642   -1.2924    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5610    2.1892    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1852   -0.6249   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6143   -4.4887    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2579   -3.1627    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0067   -3.7411    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8068   -4.0028   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6854   -2.3458   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2363   -3.1834   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5017    1.6889   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2301   -0.3571   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6911   -1.6058   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6930    1.1458    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1128   -1.6141   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0727   -0.2800    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  2  3  0  0  0
-  9 23  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830937
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-10
-2
-4
-6
-9
-8
-12
-7
-5
-13
-15
-14
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-12 0.17
-13 0.62
-14 0.01
-15 0.42
-16 -0.15
-17 -0.15
-18 -0.14
-19 -0.15
-2 -0.87
-20 -0.15
-22 0.4
-23 0.15
-24 0.4
-3 -0.52
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.41
-5 -0.62
-6 0.37
-7 0.2
-8 0.01
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 acceptor
-3 6 10 11 hydrophobe
-5 3 4 7 8 13 rings
-5 5 12 14 15 16 rings
-6 14 15 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.9754
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-52.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 17988636368724290159
-10616163 171 18200876287586885591
-12107183 9 17908148672949540761
-12403259 327 15266196043739306439
-12553582 1 18271238322603321415
-12730499 353 18187374276080715459
-12788726 201 17775297032275242577
-13009979 54 17844251713936391298
-13083527 12 17971174960271108218
-13533116 47 18411978071082189955
-13583140 156 18263385641361281033
-13760787 19 18272091638706456933
-14848160 33 18189608358986090595
-14863182 85 18342731915112086418
-15099037 8 18270399365335109249
-15375462 189 18272933825736906355
-16752209 62 17346878949320342861
-17818456 19 17700138699293491441
-1813 80 18122909733214132534
-20281475 54 18343294877870859535
-20291156 8 18125157134817756954
-20645477 70 18408601453054915695
-21054139 6 18197769106075170766
-21421861 104 18270976630588744163
-21452121 199 18044642110719406266
-2255824 54 18411419557233795372
-23419403 2 14279857208472160768
-235170 7 17677035950070269447
-23559900 14 18341887463973878571
-23598291 2 18126298453614585112
-23728640 28 15882911845481751146
-238 59 18335425698504173306
-3060560 45 18261674891325481524
-474 4 18263927820262170460
-59682541 52 18122309516604386391
-7097593 13 18199750245739815499
-8272917 22 18410016528730291861
-9709674 26 18408328769886965603
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.8
-8.44
-3.34
-1.21
-7.88
-1.61
-0.03
-1.25
--1.37
--5.13
-0.26
-0.19
-0.44
--1.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-842.656
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988717.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988717.sdf
deleted file mode 100644
index 74185da19daa698a574b018392567706d2385a51..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988717.sdf
+++ /dev/null
@@ -1,364 +0,0 @@
-24894081
-  -OEChem-10052120443D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-   10.1259   -0.0624   -1.8610 F   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1241   -0.5780   -0.0057 F   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2220    1.3864   -0.2421 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5201   -1.0145    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9325    1.5059    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8565    2.4309    0.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8379   -0.7746   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2357   -2.1666   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0511    2.8903    0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1258   -1.2376   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8518    0.6745   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0984    0.2043   -0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5525    0.3036    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9043    0.4907    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7837    0.6253   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5335    1.6684    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3193    0.6389   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9882   -0.4367    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0283    1.8086    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5534   -0.6115   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9414   -1.7372   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5510   -0.2512    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6971    1.5409   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3579   -0.1832    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4613    0.6631   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8392   -0.2391    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6931    1.5531   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6939   -3.4759   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3234   -0.3636    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7998   -0.1398    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7359   -0.4470    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5288    0.1123   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3252   -1.3989    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7377   -1.4823    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5324   -1.9583    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0250    0.0616   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9210    2.3595    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9451   -1.4668   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1223   -2.3826   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0205   -0.9584    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2781    2.2368   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8407    0.7206    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3621   -0.9579    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1645    2.2601   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0557    3.0704    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6936    3.6090    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2315    1.3594   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2186   -3.9286   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3668   -3.3596   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8371   -4.0930   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1788    0.9536   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5314    0.9197   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4368   -1.8227    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6676   -1.9309    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5351   -2.7647    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 36  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 45  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 24  2  0  0  0  0
- 11 25  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 47  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 33  2  0  0  0  0
- 31 32  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 36  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 53  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 54  1  0  0  0  0
- 35 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894081
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-17
-23
-45
-7
-41
-28
-29
-43
-14
-35
-24
-20
-5
-18
-3
-21
-42
-26
-12
-44
-36
-4
-19
-32
-27
-40
-1
-30
-15
-25
-6
-38
-11
-22
-13
-9
-39
-31
-33
-8
-10
-34
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.34
-10 -0.71
-11 -0.55
-12 -0.55
-13 -0.03
-15 -0.01
-16 0.07
-17 0.03
-19 0.14
-2 -0.34
-20 0.38
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.14
-25 0.12
-26 -0.15
-27 -0.15
-28 0.26
-29 0.12
-3 -0.34
-30 0.69
-31 -0.14
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 1.16
-37 0.15
-38 0.06
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-46 0.4
-47 0.37
-5 0.6
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.71
-7 -0.58
-8 0.31
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 11 donor
-1 12 donor
-1 4 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 cation
-1 9 donor
-5 5 6 13 14 19 rings
-5 8 10 18 21 24 rings
-6 17 22 23 25 26 27 rings
-6 29 31 32 33 34 35 rings
-6 5 7 13 15 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017BDA8100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.8335
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.15
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17458343039765466765
-10100884 174 18338794632977931635
-10162869 55 17748829631442338980
-10190206 1 13262667116348960183
-10299344 5 18334858290865055520
-10391435 84 16298396768813057528
-10533779 47 15913334563987468174
-10580692 12 18411136953113378016
-11135609 99 18338236080964818463
-12013929 94 18341896307063868034
-12089408 11 18334294232641227976
-12144603 126 18335140908598596134
-12498461 61 18342170072701389455
-12539745 222 18131071507201791329
-12559415 90 11458419154983577422
-12592606 108 18261109681881353219
-12741549 16 16988844986937790729
-12838862 33 15502373439852101432
-13974486 7 17699838817126953799
-14040222 383 18341891900459409106
-14202775 3 18271812289908175246
-14251764 18 18333452015572368168
-14251764 46 18410856559650345582
-14344974 52 18343301501195908728
-14918687 75 18411133666671982558
-15065858 18 18060137614178753708
-15145343 6 17775846821879559864
-15347591 1 11814454236151337372
-15392192 104 18273495659558565166
-15461852 350 18342741805746159233
-15510794 2 17846504712267407366
-15728490 51 18413105057230649615
-16120349 18 17676211286843913420
-16728433 110 17603870022035473637
-17686467 74 18272363183471457513
-20105231 36 16702300144335165790
-21095123 145 17775564247638835061
-21102433 48 18259978267669929306
-21792961 116 15213013826239902357
-232437 2 18410856564156543318
-24771293 8 18260555472081261196
-3092352 35 18409448069268026026
-335352 9 17894633669004048622
-335507 130 17917710210162543124
-44389302 135 18340763737316200818
-4760202 70 18113904871027872588
-54039377 194 18336262427638991687
-57303763 39 18200874101559334238
-58083652 198 15864083065723670316
-59521270 166 17458621195729366127
-6057620 51 18261110743001929130
-636775 8 18412263969970232383
-6691757 9 18202009828467368715
-67123 10 18410012135126434536
-9663363 56 13984381085902300342
-9953998 17 15410889687480802301
-9962374 69 18259982699547929940
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-673.32
-43.24
-2.32
-1.02
-41.14
-0.53
-0.06
-21.75
-2.61
--5.82
--0.08
-1.19
-0.06
--3.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1497.899
-
-> <PUBCHEM_SHAPE_VOLUME>
-360.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988778.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988778.sdf
deleted file mode 100644
index 65f0a770c7dd8e117415f6fc35274f71d3de6f59..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988778.sdf
+++ /dev/null
@@ -1,344 +0,0 @@
-49830786
-  -OEChem-10052120443D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -2.0781   -1.9153   -0.7592 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0727    2.5104    0.3687 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4795   -0.9881   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6349   -0.5102    1.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7141   -0.4142    2.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5340    1.1524   -0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3718    0.0278    2.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8237    0.9027    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7805   -0.0819    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9750    0.1545   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1392   -0.3210    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5616    0.4067   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5872   -0.1538    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5741    0.1407   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7562   -0.3394   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6540   -0.6524   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1040    1.7144   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9412   -0.1021   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1687    0.9038   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2889   -0.4037   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7389    1.9630   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1251    0.3512    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6053    0.2258   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5838   -1.5742    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3017   -1.0278   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2304    1.1837    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6891   -0.7415    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5125    0.6374    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7733   -3.0486   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9778    0.3202   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8182   -0.5282   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7979    2.5515   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3813   -0.1073   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5916   -0.7083    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3479   -1.2762   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3964    2.9869   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7906    2.1298   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2614   -0.0290    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5142    0.2262    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4914   -1.7298   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7774    1.9145    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6936   -1.1531    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3727    1.2859    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8211   -3.3083   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1894   -3.4442   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4559   -3.5465    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830786
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-46
-24
-20
-67
-39
-31
-68
-56
-22
-38
-21
-49
-17
-1
-65
-66
-43
-33
-64
-61
-19
-47
-3
-63
-13
-62
-14
-35
-28
-4
-50
-27
-40
-54
-18
-26
-36
-25
-11
-51
-16
-60
-44
-52
-29
-8
-37
-58
-12
-59
-7
-55
-15
-30
-10
-57
-53
-41
-6
-45
-42
-48
-5
-34
-32
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-11 -0.15
-13 0.37
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 0.3
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-150
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.8363
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17895190052221811456
-10299344 5 17632576059171217142
-11315181 36 17275382136398606197
-11524674 6 17894350003557711563
-12236239 1 17632297882613410149
-12741549 16 18260554451061160845
-13533116 47 18343298155300100026
-13685833 64 18408041801905182244
-14028597 1 17417819383393917170
-14118638 360 18409166576979414856
-14251764 18 17704352182353308884
-14344974 204 17460611435523637059
-14849402 71 17202758340822239320
-14856354 85 16343697772810564221
-15183329 4 18059855069554823686
-15328684 2 17060062480497696946
-15352257 5 16950563259969397586
-15419008 47 17676196979374700660
-15419008 91 17168691042355888588
-15510794 2 17748542637264094682
-15716309 27 18202001018924584501
-1577012 14 17489591168832580016
-15849732 13 17603583036784287126
-19377110 9 17561365050231582366
-21130935 74 18201998850209284342
-21267235 1 18410858729537199628
-21315759 40 17846775226139191300
-21623969 137 18334300855286028714
-2303208 19 17894634742756402618
-23081809 10 17561080324006872236
-23522609 53 17703246116521972704
-23559900 14 18269260430076442044
-23569943 247 18200304403748534750
-249057 3 15791730815501164519
-3383291 50 18113902679803709571
-3663271 9 16845573097882678662
-397830 11 17386855087293053000
-44880568 143 16877942728483265780
-504579 68 10737291217376293826
-5104073 3 18339077078458327024
-5265222 85 16298963050764164939
-57527293 21 17462316787359602147
-57527295 17 17970321799799229463
-58083652 198 18343576356599894520
-9962374 69 18340473522903494526
-999808 66 18114188531552015227
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.48
-24.07
-1.82
-1.56
-24.59
-0.24
--0.56
-6.19
--2.07
-3.93
-0.1
--4.51
-0.25
-1.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988805.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988805.sdf
deleted file mode 100644
index 521c27ca4c9650a6c5f3ee18907633b2c337a183..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988805.sdf
+++ /dev/null
@@ -1,215 +0,0 @@
-49830642
-  -OEChem-10062121533D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-    3.3946    0.2565   -0.6836 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9509   -0.5259    0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1537   -2.6003    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5309   -2.2762    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6476    1.7098    0.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2657    2.4841   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4138   -0.3940    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8883   -1.7026    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2406   -1.8615    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2483    0.7235   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8601    0.5168    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2749   -1.9286    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6256    0.4801   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1319   -0.8215   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8253    1.8696   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7756    2.4839    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5309    1.5864   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8563    1.7345   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6780   -2.9362    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2060   -0.9962   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7573   -3.2658    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3279   -1.6539    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7929    2.2779   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7811    3.5043    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  3  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830642
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 -0.15
-11 0.3
-12 -0.15
-13 0.07
-14 -0.15
-15 -0.11
-16 0.08
-17 0.48
-18 0.15
-19 0.15
-2 0.38
-20 0.15
-21 0.4
-22 0.4
-23 0.15
-24 0.15
-3 -0.57
-4 -0.88
-5 -0.57
-6 -0.56
-7 -0.15
-8 0.23
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 donor
-1 6 acceptor
-4 2 3 4 9 cation
-5 1 5 11 15 16 rings
-5 2 3 7 8 9 rings
-6 7 8 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.8491
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.553
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17041480515229688643
-10498660 4 18264763444941047429
-10608611 8 18411701027530325908
-10756046 5 18343300349258580167
-10967382 1 18194682566345293272
-12173636 292 18122341547632085852
-12390115 104 18269014118065646577
-12403260 363 18266164214196294406
-13140716 1 18334854970312205347
-13380535 21 18409173203232698723
-13464514 151 18340215111193703452
-13897977 150 18410007711257443645
-14123255 52 18410573989610429469
-14648413 74 18338235964278027827
-15042514 8 17760368090589469826
-15196674 1 18410856577215408108
-15475509 8 17124538795431488670
-16945 1 18194959866645791555
-17134986 127 18410292497400952884
-18186145 218 18130240340497669104
-20510252 161 18126008414557586305
-20671657 1 18338796697927707675
-21279426 13 18341059536677788684
-21501502 16 18409722954741355759
-21524375 3 18335414707640592958
-22094290 62 18338796689411645619
-22182937 141 18341342162320989409
-2334 1 18410854395113617371
-23366157 5 18113336397361724258
-23402539 116 17909540997666308334
-23558518 356 18188211021303756659
-23559900 14 18272941557469719628
-238 59 17540777670064951765
-25 1 18410293584069675332
-2748010 2 18409453600141203567
-3071541 12 18339080380575838582
-335352 9 18338516314226215902
-350125 39 18409736174640006987
-474 4 18339077065267417593
-5104073 3 18407761425844098707
-5939293 188 18267580204699925314
-7364860 26 18412545379826068910
-7832392 63 18411698772809593708
-81228 2 16973635721035651266
-84936 182 18271519819049834520
-9709674 26 18126293184254273846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-328.8
-6.83
-3.11
-0.66
-0.59
-0.13
--0.03
--4.94
--0.65
-0.25
-0.19
--0.18
--0.06
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-724.361
-
-> <PUBCHEM_SHAPE_VOLUME>
-178
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988838.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988838.sdf
deleted file mode 100644
index 89ce43abc748c3502f654312da452ef527361625..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988838.sdf
+++ /dev/null
@@ -1,439 +0,0 @@
-49830509
-  -OEChem-10052120443D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-    0.9285    2.7461   -1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9848   -1.9249    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4158    1.9247   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5511    4.0292   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3860   -0.8238   -0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5110    1.3930    0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4429   -2.6447   -0.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4679   -0.6107    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8080   -0.5616    0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0136    1.8117   -0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1379    0.7521    1.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4449    2.3077    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3595    3.0063   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5884   -1.9359   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4166    2.1000   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7687   -2.6346   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0664   -2.4609   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6003    0.0052    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4159    3.4218    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3303    4.1203    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3587    4.3281    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8567   -1.8882    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8721   -2.8615   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3566   -1.8800    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8968   -4.0952   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6563   -2.1005    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2334   -2.6813   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7179   -1.6999    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3560   -0.8193    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7229   -0.3231    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4384    1.2617   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3566    1.7683    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6302   -3.3112   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2103    3.5944    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4865    4.8353    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3352    5.1945    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8332   -2.3382    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5559   -3.3146   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3549   -1.5760    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7605   -4.3188   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1588   -4.6542    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8852   -4.4677   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9600   -2.9947   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0066   -1.2711    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8889    2.2564   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1143    0.8182   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6677    0.0275    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3952   -1.1423    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0387    1.1890    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5687    1.1462    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  5 30  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 18  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 45  1  0  0  0  0
- 10 46  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 49  1  0  0  0  0
- 11 50  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830509
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-140
-133
-153
-25
-19
-144
-161
-109
-94
-157
-12
-136
-13
-164
-156
-134
-41
-46
-123
-78
-159
-24
-76
-97
-35
-146
-143
-93
-28
-21
-89
-23
-163
-106
-48
-98
-66
-95
-103
-20
-10
-137
-128
-117
-40
-6
-34
-37
-155
-38
-99
-67
-61
-138
-87
-55
-132
-11
-141
-162
-92
-45
-39
-165
-62
-15
-131
-129
-110
-71
-82
-49
-149
-65
-104
-44
-100
-26
-121
-119
-101
-127
-151
-2
-125
-50
-124
-142
-4
-64
-81
-148
-120
-122
-130
-70
-36
-7
-43
-57
-47
-53
-166
-69
-33
-52
-118
-86
-154
-16
-116
-115
-9
-17
-107
-112
-18
-91
-14
-59
-90
-73
-83
-105
-139
-68
-74
-84
-147
-85
-51
-77
-135
-27
-56
-8
-114
-75
-150
-63
-145
-96
-160
-54
-60
-102
-31
-42
-22
-30
-158
-5
-58
-88
-152
-79
-80
-111
-3
-108
-32
-72
-126
-113
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 1.45
-10 -0.98
-11 -0.8
-12 0.1
-13 -0.01
-14 0.41
-15 -0.15
-16 -0.14
-17 0.1
-18 0.72
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-24 -0.15
-25 0.14
-26 0.08
-27 -0.15
-28 -0.15
-29 0.34
-3 -0.65
-30 0.57
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-43 0.15
-44 0.15
-45 0.42
-46 0.42
-49 0.37
-5 -0.57
-50 0.37
-6 -0.6
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-4 6 8 9 18 cation
-6 12 13 15 19 20 21 rings
-6 17 23 24 26 27 28 rings
-6 8 9 14 16 18 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.1173
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 16683467412710975055
-10670039 82 18338243674535517726
-1100329 8 18409453605106057939
-11595378 159 18115289091421220538
-12156800 1 16842799063994030344
-12788726 201 18195267704743792668
-13561361 72 18339072693306851200
-14394314 77 18268153243495375137
-14725015 67 15891372222126491898
-14955137 171 18195244640183960858
-15419008 145 18338498774445072922
-15961568 22 18413670223060167374
-15968369 153 18200591544603961208
-17627616 140 17832147495120683812
-18336668 15 18187642548106437989
-19319366 153 17254003454903007740
-19611394 137 18045790241061469107
-20765182 5 18410573968293510840
-21795232 40 18261655013747695061
-24771293 8 18059298665706457819
-25019877 29 17346316067807500038
-463206 1 18265625445077541931
-469060 322 17168423762472177246
-474144 1 18115601485656309964
-57091435 65 18050567649290240179
-57527585 103 17460345254613275659
-6287921 2 17907593436477749196
-653340 110 18341612551923610480
-7808743 9 18197495134485623154
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-567.87
-10.16
-6.64
-1.51
-12.14
-4.63
--0.63
--6.34
-4.22
--4.1
--0.81
-0.96
-1.2
--1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988872.sdf
deleted file mode 100644
index 044c1ce7a39b5f722791dc7444a0541c06720014..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988872.sdf
+++ /dev/null
@@ -1,434 +0,0 @@
-49830834
-  -OEChem-10052120443D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -5.0414   -1.2628   -0.0920 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3535   -1.5585   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9359   -2.1780   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6916    2.0097    0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4151   -0.7644   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6078    0.3385   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0719   -2.0429   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9565   -3.0248    0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2637   -0.6516    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9368    1.3618    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3754    0.1211   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0162   -0.0271    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6337    1.5920    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0691    2.1137   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3179    1.5067   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7622   -1.9702    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2626    0.7632   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6669    2.1209    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9151    0.6488   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9814    1.7066    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2296    0.2344   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2486   -1.0374    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1485   -0.6209    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7706    2.9631    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9929    3.1921   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1985    2.0889   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3830   -0.5610   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4603    2.8555    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1343    0.2387   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7783    2.1241    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4350   -0.4883   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3118    1.0590   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5976   -1.9832    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2894   -0.7702    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9949   -0.2598    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3146   -3.9735    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9623   -2.9292    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 22  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830834
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-104
-76
-73
-105
-72
-165
-45
-102
-27
-142
-149
-89
-2
-141
-154
-48
-145
-96
-36
-20
-155
-32
-31
-133
-167
-10
-152
-75
-162
-95
-46
-166
-129
-66
-136
-122
-26
-55
-175
-176
-126
-60
-79
-69
-139
-82
-134
-24
-93
-34
-103
-146
-113
-148
-140
-115
-56
-19
-178
-151
-5
-52
-85
-29
-135
-17
-13
-132
-138
-28
-171
-71
-170
-41
-42
-108
-38
-59
-164
-169
-21
-25
-77
-39
-163
-88
-90
-143
-106
-109
-63
-35
-57
-83
-117
-80
-67
-128
-112
-159
-40
-87
-92
-174
-100
-101
-124
-147
-53
-156
-98
-43
-7
-33
-86
-137
-44
-37
-150
-172
-130
-47
-6
-173
-131
-22
-70
-110
-160
-68
-177
-121
-78
-62
-168
-94
-9
-14
-91
-161
-157
-107
-11
-127
-18
-74
-65
-120
-64
-158
-118
-4
-114
-116
-125
-61
-97
-119
-49
-8
-3
-50
-111
-16
-99
-23
-179
-51
-30
-81
-153
-84
-123
-144
-15
-58
-12
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 1.33
-10 0.1
-11 -0.15
-12 -0.15
-13 0.1
-14 -0.15
-15 -0.15
-16 0.37
-17 0.2
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 0.11
-23 0.15
-24 0.4
-25 0.15
-26 0.15
-27 0.27
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.42
-36 0.4
-37 0.4
-4 -0.6
-5 0.3
-6 -0.76
-7 -0.71
-8 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 donor
-1 8 donor
-3 7 8 16 cation
-5 5 7 9 11 16 rings
-6 13 17 18 19 20 21 rings
-6 9 10 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.9613
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.93
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 11963399518045572620
-10616163 171 18343019952318602198
-11089746 13 8070027744689891968
-11595378 159 14764359188673275259
-12107183 9 17908427944033151913
-12596602 18 17275107270696231979
-12633257 1 15769769191153200765
-12760667 363 18343018900552508095
-12788726 201 17775297061834033457
-12916754 54 18409165489313731901
-13103583 49 17775017816498847523
-13167823 11 18412825772091037460
-13402501 40 18260551151476283667
-13533116 47 18341331184015211441
-13544653 18 18335987562199964533
-13941219 33 18335718152213475225
-13955234 65 18198620132608069912
-14341114 176 18412548716709267645
-14576447 43 18409730630438445628
-15196674 1 18411698776956984797
-15352361 1 18411417302090913971
-15537594 2 18201156662708492598
-17492 89 18269837510841428590
-17844677 252 18410859867087004197
-17857418 61 18413387644371443363
-193927 3 18341339919841314181
-20028762 73 18343861113069016190
-20281475 54 18411418384475829392
-20645477 70 18259981578957214896
-21033650 10 16081923733466304869
-21267235 1 18343025476084050468
-221490 88 18408325475752401552
-22393880 68 17822561712305488405
-22950370 63 18341615949216452161
-235170 7 17385991880175205919
-23522609 53 18053698920683382545
-23559900 14 18337663200598856017
-2838139 119 9871485183771981683
-2871803 45 18113332028936437481
-3004659 81 18260260850066810200
-312423 11 18341905069066449948
-314194 84 18340207500590873561
-33382 64 18409171047438704329
-34797466 226 16950564445527979613
-351380 3 18202281415885492695
-46194498 28 17458623479370541140
-465052 167 18202004377884299037
-5104073 3 18059855039068397824
-7970288 3 18342172289131166375
-88748 71 18337674109509533866
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-419.96
-13.86
-2.83
-0.95
-6.48
-0.92
-0.13
-8.55
--0.13
--1.31
-0.42
-1.09
-0.02
--0.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-902.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1988995.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1988995.sdf
deleted file mode 100644
index 984ce49998c8e7b5f129f9d68cf732c2cfc1b27a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1988995.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-25134688
-  -OEChem-10052120443D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-   -1.4424    2.7658    1.7826 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9845    4.6608   -0.8686 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0417   -0.5633    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7951   -1.5993    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9070   -1.1271    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7049   -0.8079    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2661    1.0740    0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8690   -2.3076    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0793   -3.3101   -0.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6765   -0.5985   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4859   -0.0003    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0857   -1.2934    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4089   -1.3641   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9203    0.7698   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8367   -2.8763   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7993   -0.1068    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5119   -2.7385   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4573    0.7972    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1030   -0.1377    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9151    1.7738   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6194   -3.4453   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5722   -2.3143    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8611   -1.9711    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7082    2.7505    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1426    1.7723   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2715    3.7258    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8368    2.7475   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0439    3.7242   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6000    0.6367    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4449   -3.1292   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4000    0.2567   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6828    1.7748    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0159    0.9620   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0287   -0.7232    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4069   -0.6456    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3320    0.8462    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6134   -4.4360   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1181   -3.2890    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7463   -2.5563    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2921    1.0251   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4330    4.4861    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4381    2.7471   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25134688
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-19
-3
-16
-22
-2
-7
-5
-4
-21
-17
-11
-13
-8
-6
-10
-9
-14
-15
-12
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 -0.24
-11 0.18
-12 0.01
-13 0.52
-14 0.17
-15 0.14
-16 0.25
-17 -0.14
-2 -0.19
-20 0.05
-21 -0.11
-22 -0.18
-23 -0.07
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-3 -0.14
-30 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.51
-40 0.15
-41 0.15
-42 0.15
-5 0.33
-6 -0.65
-7 -0.57
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 6 acceptor
-3 11 18 19 hydrophobe
-3 4 8 12 cation
-3 4 9 15 cation
-3 5 7 16 cation
-5 3 5 16 22 23 rings
-5 4 8 9 12 15 rings
-5 5 7 10 14 16 rings
-6 20 24 25 26 27 28 rings
-6 4 6 13 15 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-017F866000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6341
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.74
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17397831177503605913
-10165383 225 18059570334845778234
-10670039 82 18337685101301392862
-1100329 8 18051415364186426300
-11115154 58 17628882731607166069
-11963148 33 17035566800361416979
-12403259 226 18126000464816285762
-13140716 1 17905609161128171562
-133893 2 17605580905389221621
-138480 1 18409735075049173613
-14028597 1 17627543693188032609
-140371 6 18339369569883369211
-14081887 123 18120929512550786523
-14223421 5 18124311601870335142
-14787075 74 18041842925418148178
-14790565 3 18195536019328940552
-14955137 171 18339651164565613986
-15297060 5 17842567524653551504
-15463212 79 16818551809235301805
-15927050 60 17547578531697651836
-1813 80 18186520986301278033
-19591789 44 17690570005962943895
-19611394 137 17970361523145544986
-19930381 70 18411698798669055312
-20600515 1 17675926486491506786
-20642791 178 18263933309477963229
-20739085 24 18269855154366627075
-20775438 99 17400316146227313613
-21421861 104 18194992775276168041
-22113638 7 18267296707020465284
-23419403 2 17678712713575772271
-23557571 272 18265336109820621270
-23559900 14 18195522584924374822
-23845131 108 16897374105919397265
-25019877 29 17632289142772091294
-3187 122 18263350413421872640
-350125 39 18270400465390549410
-469060 322 18410300172808029456
-484985 159 15148786782569797162
-508706 21 17691114947303154942
-5265222 85 17181389512604174292
-6287921 2 18197511635965848990
-7399639 24 18199453395097326418
-81228 2 18046924675220366979
-9709674 26 17839742560884976719
-9925002 15 17625802126398263975
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-525.92
-7.68
-5.55
-1.27
-3.06
-3.24
--0.28
--4.38
--2.85
--2.95
-1.52
--0.93
-0.57
--0.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1188.635
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989029.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989029.sdf
deleted file mode 100644
index 08034cb428c106c00caf1c1f4ad14384b9f71311..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989029.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-49830823
-  -OEChem-10052115193D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    2.0351    1.2852   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7733   -3.3794    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4981   -0.5814   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4428   -1.9325   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8937    0.5441   -1.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4380   -0.9884    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9137   -0.3831   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2983   -0.0507   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9144    2.0471    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3191   -0.1985    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0837   -0.8745    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8570    0.3617   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1980   -2.2703    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7710    0.1122   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7267    2.9833   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1037    2.8076    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0969   -0.4532    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2034    0.6787   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4545   -0.1340    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0029    0.4263    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6243    1.4165    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1083   -1.2589    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1341   -0.1202   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1828    0.0918   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2336   -2.5166   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3133    2.4143   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4111    3.5969    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0702    3.6468   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5387    2.1116    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7473    3.4154    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3693    3.4630    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6790   -0.8848    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6323    1.1110   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0976   -0.3202    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0626    0.6658    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  3  0  0  0
-  7 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 18  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830823
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-15
-10
-3
-12
-16
-5
-13
-8
-2
-7
-11
-4
-14
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 0.03
-11 -0.15
-12 0.18
-13 0.62
-14 0.38
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 0.15
-23 0.4
-24 0.06
-25 0.37
-3 -0.52
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.41
-5 -0.63
-6 0.01
-7 -0.01
-8 0.18
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-3 9 15 16 hydrophobe
-5 3 4 6 8 13 rings
-5 5 7 10 12 14 rings
-6 10 12 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.783
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-47.373
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18120109509153015100
-10366900 7 18187088317116072791
-11132069 177 17530965825961696621
-11552529 35 18271252720188733931
-11615757 297 18343586209597158435
-12035758 1 18334845144276137488
-12236239 1 17418092096304507723
-12730499 353 18335993050603731627
-13134695 92 18268419149541970702
-13140716 1 18337667633020689618
-13533116 47 18412547600798583395
-13583140 156 18271809085845805785
-13631057 29 11749232322529813985
-14115302 16 15985105210579562646
-14289901 80 18412821387556974379
-15342168 16 18264491869637419037
-1813 80 17558562309393918374
-18186145 218 18343024410288654054
-18785283 64 18261393390610400872
-19049666 15 17970337131571907621
-19784866 34 18128813230155326368
-20645476 183 17274819220351262493
-20645477 70 18342737394930959887
-21033648 29 17894910703364825085
-21041028 32 18199187287376171408
-21065201 7 16660647319681047875
-21120745 212 16242669443319196340
-21486144 27 18335698364560799831
-22122407 14 18058188167246929833
-2255824 54 18343580729150550790
-23175994 123 18194403294919251934
-23557571 272 17240487975112795551
-23559900 14 16950561022038286347
-23598291 2 17775003492102550053
-25 1 18199753716390265512
-31174 14 18336265643625159727
-3286 77 18334861558675901671
-458136 41 18336833099341964388
-474 4 18128807715401370616
-49207404 50 18114187492106697345
-495365 180 18337658776576254129
-5104073 3 18114187415351174705
-5895379 119 16342880727901558912
-6049 1 18040995090415520837
-6442390 28 18120382205052873650
-7364860 26 18412822473972723042
-7471813 234 17988636338132102584
-77492 1 17489866029570119807
-7808743 9 17685219774014421244
-84936 182 18129939091502382968
-9981440 41 15547100718129787992
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-384.91
-8.73
-2.82
-1.36
-6.22
-0.12
--0.05
--2.82
-0.54
--5.3
-0.64
-0.97
--0.42
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-841.78
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989043.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989043.sdf
deleted file mode 100644
index 5ea8b262a7c6d1613680244c1c4cc31e60240e11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989043.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-18521941
-  -OEChem-10052120443D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    5.3656   -0.4217   -2.7034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.4113    0.0326    2.7384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5127    0.7007   -0.0708 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9467   -2.3461    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6716    0.2376   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4852   -0.1581    0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1315    1.0477   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7221   -1.1560    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0563   -3.1093    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5752    1.3914   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1811   -0.9900    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9709    0.9978   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5889   -1.3069    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2871    0.4406   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8396   -0.4906   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7391    1.5634    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4552   -0.4807   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3589    1.7649    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0751   -0.2791   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5270    0.8437   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8908    0.1421   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0500   -0.9209    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9611   -1.7637    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4478   -1.2013    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4698   -0.1064    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9347    0.3018   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9556    0.5022    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8851    1.3185   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9060    1.5189    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3708    1.9271   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6419    1.7791    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2043    2.1975   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5395   -1.8524    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1946   -0.8607    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6372    1.8585   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9338    0.7800   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5391   -1.5987   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9694   -2.1702    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5163    0.3547   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8779   -0.7575   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2369   -1.3302    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3548    2.2935    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8648   -1.3516   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9432    2.6416    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4565   -0.9997   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1227    2.0312   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2338   -3.7022    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9443   -3.5997    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2580    1.6485   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2949    2.0038    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1107    2.7189   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 47  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 43  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18521941
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-31
-30
-29
-53
-23
-81
-13
-78
-28
-70
-82
-6
-22
-24
-71
-37
-66
-39
-73
-48
-83
-65
-88
-4
-33
-61
-8
-10
-15
-45
-49
-47
-76
-79
-57
-54
-55
-86
-42
-77
-51
-19
-63
-56
-38
-84
-52
-41
-27
-80
-64
-50
-17
-40
-74
-35
-60
-85
-18
-44
-72
-89
-67
-59
-3
-21
-36
-34
-90
-5
-46
-58
-87
-2
-20
-62
-25
-75
-16
-43
-14
-11
-32
-12
-7
-69
-9
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.1
-21 0.46
-22 -0.05
-23 0.31
-24 0.57
-25 0.09
-26 0.18
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.08
-30 -0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-48 0.4
-49 0.15
-5 -0.84
-50 0.15
-51 0.15
-6 -0.81
-7 -0.58
-8 -0.57
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 cation
-1 9 donor
-3 7 8 21 cation
-5 3 8 21 22 23 rings
-6 14 16 17 18 19 20 rings
-6 25 26 27 28 29 30 rings
-6 5 6 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-011A9F5500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.1403
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.825
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18333446560214660363
-10050765 1 18121499051237136949
-10319688 140 17345202107857051462
-10391435 84 18113900494503982747
-11181472 205 15266517136174207835
-11315181 36 18342741811344204729
-11408170 108 13912866611405831752
-11638347 137 16225757507248483800
-11719270 70 18333448725026435722
-12082328 90 15719388431199027695
-12373685 5 16443346507135058251
-12516196 113 18413107251674094665
-12664476 115 17275383218741350008
-12838862 33 18335968840622209043
-13617811 41 18334577953828663148
-13914758 101 9367350336265853727
-14040222 383 18261110824944444283
-14118638 360 18272090448916120001
-14216079 64 8574443023728065376
-14251764 18 18272368668645087253
-14251764 46 12612750220179586949
-1454969 45 18410857668015710645
-15131766 46 15649049497920342438
-15183329 4 17967822634595093621
-15301273 46 16845297125038512645
-15461852 350 16200425876521558469
-15840311 113 18407763647086151460
-18365409 1 18269555103482736823
-18608769 82 18411698824739812275
-20105231 36 17846787316704608847
-20157964 124 15863790600009323068
-21049683 271 18341612642150371449
-21130935 74 18339361860164437331
-21360442 33 17702394949089240118
-21360443 126 18113904896017357202
-22149856 69 18337680710942820553
-22224240 67 18040996249829967242
-23559900 14 18336261327911151089
-335352 9 18342172277279531413
-34797466 226 17275106128773039884
-4073 2 18114187423888744731
-4093350 32 16917349242945464030
-4325135 7 18335423465347746796
-4340502 62 16226044497105432410
-45377200 153 16630241515595599527
-5109719 28 18272090547590020832
-5283156 175 12179840598308297589
-5758199 1 18411702092988222579
-6004065 56 18186805807063163653
-8988823 20 15068342315988474644
-9962374 69 18263077873032146247
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-594.2
-28.67
-1.99
-1.45
-42.58
-0.75
--0.02
--4.4
--0.86
--1.5
-0.23
--3.96
--0.02
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1257.215
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989265.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989265.sdf
deleted file mode 100644
index 6c58781ebd7f9dee6f602653f6bacb988586a2df..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989265.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-20261448
-  -OEChem-10052120443D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-   -3.7350    2.2752   -0.3151 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4531   -2.8860    0.2292 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5553   -2.6658    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9300   -1.5440   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4017   -0.2580    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3067   -0.2770   -0.0847 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -1.3455    1.1656   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2150    1.8857    0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3912    0.6987    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8863    0.9896    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5658   -0.2948   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3282   -1.1822   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0460    2.6077   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.9632   -0.5785   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3604    0.1785   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7038    0.8538   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2987    3.2828   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0169    0.4465   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7502   -1.1654    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5529   -1.8973    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1899   -0.3943    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7334    3.1634    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1953   -2.1954    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1938   -1.5045    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6307   -0.7041    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6411    0.2030    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5225    1.2880    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6553    1.7823   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4971   -0.8657   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5474    0.2182   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0488   -1.6149   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5381   -1.9843    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2062    2.8188   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4144    4.3254   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2529    3.2490   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3584    1.4686   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5539    2.9877    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1619    2.6969    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5542    4.2426    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2001    1.6269    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0564    2.5150    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1075   -3.2315    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8822   -1.7794   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20261448
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.33
-10 0.37
-12 0.37
-13 0.37
-14 0.1
-15 0.1
-16 0.2
-17 0.23
-18 -0.15
-19 0.09
-2 -0.19
-20 0.19
-21 0.03
-23 -0.15
-24 0.47
-25 0.71
-3 -0.57
-36 0.15
-4 -0.65
-40 0.36
-41 0.36
-42 0.15
-43 0.5
-5 -0.57
-6 -0.84
-7 -0.57
-8 -0.99
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 8 donor
-3 4 5 25 anion
-5 1 7 13 16 17 rings
-5 6 9 10 11 12 rings
-6 14 15 18 19 20 23 rings
-6 7 15 16 19 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-01352A4800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.4102
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.037
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18186799209845476566
-10319926 262 18338498765633455562
-10411042 1 17976541937913314603
-10498660 4 18337952290504862772
-10670039 82 18188224126145457956
-10906281 52 18263663881493867883
-10967382 1 18409730698815095923
-1100329 8 18264773349140718187
-11112241 14 16627683007376577704
-11578080 2 17024857165704600783
-11595378 159 17895177901585219200
-12107183 9 17612299759111642890
-12236239 1 17458060473967126722
-12390115 104 18270132196794702265
-12403259 415 18343861113485084800
-12553582 1 18410001166017590747
-12788726 201 18333726892877848139
-12838862 33 18337091437662316813
-12916748 109 18408325493116679090
-13140716 1 18121787398535730097
-13402501 40 18342454885215472296
-14765038 42 18200893785399616393
-14787075 74 18410572915709914745
-14790565 3 18338805614317348088
-15196674 1 18337390431156467622
-16087824 20 18409727349821832143
-17349148 13 17748835098350209228
-17492 89 18192711150756301187
-19591789 44 18267583683380803041
-20510252 161 18339643326519019033
-21029758 11 18413102884077171085
-21236236 1 18411982442567495925
-21267235 1 18336838549386665023
-21279426 13 18268149756514070086
-21315764 268 18408314502543814692
-21641784 216 18114477681477386285
-22122407 14 15140971651287490486
-221357 26 18273501156936719102
-22393880 68 18265901246481887742
-2297311 6 18341906181515240212
-23352939 185 18131073765795056033
-23402539 116 18341890805706478327
-23557571 272 18342465819953937308
-23559900 14 18339636858092926072
-2748010 2 17759805141205039399
-283562 15 18409729539142219281
-335352 9 18410292549831688439
-34934 24 18410288129709596851
-350125 39 18265335015157666642
-4214541 1 18338235968947301004
-469060 322 18189353341261059841
-5104073 3 18189619345385288194
-5486654 2 18409171047122309990
-59755656 215 18409730638369224870
-9709674 26 18339367357506285150
-9981440 41 18187365411126272874
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-478.51
-11.56
-3.45
-0.81
-10.48
-1.33
-0.01
-1.02
--0.55
--1.93
-0.16
--0.14
-0.23
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1038.074
-
-> <PUBCHEM_SHAPE_VOLUME>
-267
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989267.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989267.sdf
deleted file mode 100644
index def8a4657a0e59d3e6f9c1b64c203e207d41ffbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989267.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-49830815
-  -OEChem-10062121533D
-
- 73 77  0     0  0  0  0  0  0999 V2000
-    3.1959   -1.3116    1.6439 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0919    1.8608    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2199   -1.7828   -1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3048   -1.0587    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9797   -1.2759   -0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6298    0.0550    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9658    1.3326   -1.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
-   12.7207   -0.1519   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6099    1.3111   -1.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1777    0.9505    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1746   -0.6021   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9334   -0.3947   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8702    0.7543   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9715   -0.4955    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9817    0.0725   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4525    0.8700   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4541   -0.3522    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2615   -0.2984    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2233   -0.0735    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5538   -0.7637   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4881   -1.0846   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0976    0.6928    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8487   -2.7097   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4822    0.8324    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4058    0.1395   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9268    1.6761    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4927   -1.2621    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1951   -1.2579   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8710    0.9011   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5797   -1.1185   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5198   -0.1518   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2458    1.2078    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1808    0.9515   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7343   -0.2380    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3322    0.0404   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5525    0.7247    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8504    0.5197   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1682    0.0315    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   13.5769   -0.3183   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.8478   -1.3096    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2351    3.0874    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8875    1.7903   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7194   -2.1384   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5278    1.4045    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7845   -3.2103   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0755   -3.0737    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5890   -2.9184   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9618   -1.8006    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7274    2.7386    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7076   -2.0764   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0114    0.8417    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0785   -1.8563   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.5519   -0.4933   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0649    1.9142    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9990    1.3367   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8245   -1.2155    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8561   -0.9031   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2788    0.6958   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5498    0.1336    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9844    1.7054    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5862    1.9082   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2585    1.0416   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8122    1.5058   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9653    1.8271   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.5367    0.5727   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.2871   -1.1876   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   14.6240   -0.4390   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5063   -2.2365    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.8944   -1.4476    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2890   -1.1719    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7703    3.7947    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8129    2.9398    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2525    3.5063    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 38  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 29  2  0  0  0  0
-  7 33  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 61  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 27  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 25 33  2  0  0  0  0
- 25 34  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 37  2  3  0  0  0
- 34 56  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 63  1  0  0  0  0
- 39 65  1  0  0  0  0
- 39 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 41 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830815
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-12
-10
-16
-9
-13
-11
-5
-7
-15
-14
-3
-2
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.08
-10 -0.73
-11 -0.15
-12 -0.24
-14 -0.05
-16 -0.15
-17 0.05
-18 0.04
-19 0.12
-2 -0.36
-20 0.71
-21 -0.15
-22 -0.15
-23 0.26
-24 0.08
-25 0.03
-26 -0.15
-27 -0.11
-28 -0.15
-29 0.41
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.16
-34 -0.18
-35 0.27
-36 0.3
-37 -0.14
-38 0.62
-39 0.27
-4 -0.57
-40 0.27
-41 0.28
-42 0.15
-43 0.15
-44 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.55
-61 0.4
-62 0.4
-63 0.15
-64 0.37
-7 -0.62
-8 -0.81
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 cation
-1 9 donor
-3 7 9 29 cation
-5 1 14 15 18 27 rings
-5 5 11 12 13 16 rings
-6 11 13 21 26 31 32 rings
-6 17 19 22 24 28 30 rings
-6 7 15 18 25 29 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.0356
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.204
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 13623525766599729552
-10299344 5 18259982679233603811
-10580692 12 18341051835838440618
-12013929 2 18113618989520081184
-12522641 33 18342178861074960734
-12664476 115 16515681148423464757
-12741549 16 16272209695620069688
-14251764 46 18343582949869883518
-14294032 229 18198914604920845753
-15061470 23 18410571790486921184
-15183329 4 18343024398749099881
-15274700 256 18202281402974886145
-15840311 113 18335420205774069804
-20105231 36 11311786072532446944
-232437 2 18407476670404059438
-3092352 35 18040717000865257875
-335352 9 17313384548484479382
-59521270 166 18343863295776467949
-9663363 56 17275103934213322833
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-800.12
-52.11
-1.82
-1.33
-74.1
-0.24
-0.02
--4.05
--8.03
--3.34
-0.2
-1.35
-0.24
--2.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1735.057
-
-> <PUBCHEM_SHAPE_VOLUME>
-443.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989423.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989423.sdf
deleted file mode 100644
index 1471689b4e3c0016ec820788133c10dcc41d79d3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989423.sdf
+++ /dev/null
@@ -1,179 +0,0 @@
-3392643
-  -OEChem-10052120443D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-    2.0030   -1.3158   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1818   -0.6413   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3608    1.8417    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8430    0.8793    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4296    0.8039    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4672   -0.4935    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9517   -0.4766    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1820    1.2269   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8166    0.6550   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3865   -1.5183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1288    0.1963   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7359   -1.1578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3760    2.4495   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3759    2.4496    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4954    2.2651   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5869    1.4124   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0877   -2.5600    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0222   -2.3286   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1879    0.4424   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4984   -1.9327   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3392643
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 0.3
-10 -0.15
-11 -0.15
-12 -0.15
-15 0.15
-16 0.15
-17 0.15
-18 0.27
-19 0.15
-2 -0.71
-20 0.15
-3 0.32
-4 -0.14
-5 -0.18
-6 0.05
-7 -0.2
-8 -0.15
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 donor
-1 2 acceptor
-5 1 2 5 7 9 rings
-5 3 4 5 6 7 rings
-6 4 6 8 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0033C48300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.2373
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411694400406669024
-11769659 78 18410848876001566151
-12032990 46 18411144627444313462
-12524768 44 18341618061923533095
-12932764 1 17560516308500543757
-14128692 85 18339365265677396101
-14144814 61 18411138038995909203
-14325111 11 18410855451633361121
-16945 1 18338516442837876997
-17844478 74 17968105230763665217
-193761 8 17545884188173133414
-19973954 147 18337955704840163857
-20201158 50 18411698785620759423
-20871998 184 18202005473111853207
-21501502 16 18338519758489416981
-23402539 116 18130495350197196877
-23402655 69 18268695135983429357
-23463225 33 18336827498514816742
-23552423 10 18189335830388716973
-23559900 14 18269833121964925166
-2748010 2 18411418388612028061
-369184 2 18413669110605180201
-5084963 1 18343301487445694097
-528886 8 18411414003471543811
-53812653 166 18271801384531899792
-63268167 104 18410295817473820361
-7364860 26 18198062688644167120
-8809292 202 18260834838081330051
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-236.99
-4.64
-1.69
-0.6
-0.43
-0.14
-0
--0.65
-0
--0.21
-0
--0.04
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-540.805
-
-> <PUBCHEM_SHAPE_VOLUME>
-126.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989471.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989471.sdf
deleted file mode 100644
index 8e405209bbd2357bba23b2766eb024cb37388f1e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989471.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-49830969
-  -OEChem-10062121533D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    1.4093    2.4313    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2584   -1.4418   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5146   -2.2136    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5071   -0.1529    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0614    0.2146   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7301   -0.4510   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3646    0.9045    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0880   -0.7863   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0734    0.1506    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0789    1.2530    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6863    1.5579    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6379   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3367    1.9086    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9153   -0.9381   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9141   -0.9395    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4408    0.4247    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3431   -0.6300   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0124    1.8048   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8348   -1.9169    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1073    0.7673    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3754   -1.8353   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4347    2.3462    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0261   -2.4122   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0658    2.9604    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4243   -1.9159   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6514   -0.3825   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9974   -1.1077   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4232   -1.9174    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9962   -1.1089    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6492   -0.3849    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4165   -0.4729   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1088    1.7905   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7122    2.3524    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7118    2.3513   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4984   -2.7756    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 22  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830969
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 0.4
-11 -0.15
-12 0.41
-13 -0.15
-16 -0.14
-17 -0.15
-18 0.14
-19 0.16
-2 -0.6
-21 0.15
-22 0.15
-23 0.4
-24 0.15
-3 -0.62
-31 0.15
-35 0.15
-4 0.14
-5 -0.14
-6 0.1
-7 0.09
-8 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-3 2 3 12 cation
-3 4 14 15 hydrophobe
-6 2 6 7 9 10 12 rings
-6 3 9 12 16 17 19 rings
-6 5 6 7 8 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-84
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.771
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.57
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18336825291017846604
-10967382 1 18410575123697755108
-11471102 20 18409726291941137084
-11806522 49 18410009935844670709
-12032990 46 18338520733541808742
-12236239 1 17846501457014323859
-12403259 226 18264764377160187428
-13140716 1 18050566545357155128
-13544653 18 18409169909282868133
-13760787 5 18412544319121731415
-13862211 1 18411131433373546806
-14252887 29 17989213603317048854
-14576447 43 18128804425788679415
-14787075 74 18411417353551296481
-15196674 1 18410855425779239269
-15375462 189 18202001036194085601
-15442244 35 18267868276804548440
-15536298 74 18342457028292993096
-16945 1 18338516442964477536
-17357779 13 17968642870443267437
-17492 89 18267585710648311783
-18186145 218 17458341931980181059
-19591789 44 18338517434975679670
-200 152 18272644654505894221
-20028762 73 18202556289440480415
-20261772 1 18202281420333830463
-20645477 70 18409726266023939151
-21267235 1 18411428280354623534
-221490 88 18336270063093473898
-23402539 116 18342731902079043431
-23463225 33 18338235956025365372
-23559900 14 18334856142954165592
-2748010 2 18338511916169213508
-2871803 45 18261106353049603199
-312423 11 18340221695136091820
-314194 84 18342175583355069523
-335352 9 18050568443463785084
-33824 294 18409165537111578000
-4214541 1 18338797797545168225
-465052 167 18343306989526076015
-5104073 3 18410856516753719905
-5283173 99 18042954386272884517
-602551 16 15266769048574470407
-69090 78 18343016709502255543
-7364860 26 18340767134819363104
-9709674 26 18338804415984503734
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-375.18
-9.81
-2.22
-0.78
-4.86
-0.39
-0
--2.78
-0
--1.59
-0
-0.87
--0.16
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-825.6
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989474.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989474.sdf
deleted file mode 100644
index ba723f2cc19e3ce01fe3159ae950d62351ee2a70..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989474.sdf
+++ /dev/null
@@ -1,240 +0,0 @@
-49830854
-  -OEChem-10062121533D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    4.8905    1.2420   -0.1319 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4685   -2.8429   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1453   -2.6105   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8661    1.5555    0.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3975    3.3562    0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3364   -0.6630    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0708   -1.2771   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2094   -0.6272   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2261   -1.7095    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7326    0.7122    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5259    0.2491   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1364   -0.8718    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9568   -4.2011   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9343    1.1105   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7693    0.8805   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3799   -0.2404    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6963    0.6356   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2172    2.4578   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2559    2.8442    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3066   -1.7551    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8203    0.4487   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9068   -1.5485    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6125   -4.6829   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5589   -4.7164    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0491   -4.1970   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6281    0.4405   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0167    1.5618   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1017   -0.4299    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1372    2.8652   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5784    3.5432    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 10  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830854
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-4
-8
-2
-5
-7
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.19
-10 0.36
-11 -0.15
-12 -0.15
-13 0.26
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.19
-18 0.16
-19 0.47
-2 0.31
-20 0.15
-21 0.15
-22 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-4 -0.62
-5 -0.62
-6 -0.05
-7 0.23
-8 0.05
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-3 4 5 19 cation
-5 2 3 6 7 9 rings
-6 4 5 10 14 18 19 rings
-6 8 11 12 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.0162
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18191294984749250709
-10162869 55 18198366112402265579
-10319926 262 18198319906652795832
-10411042 1 17834394901320644214
-11370993 70 18192704549280420653
-11640471 11 18040442074837733444
-11725454 13 16770375290140626242
-12173636 292 18410852123070721293
-12553582 1 18049722120232474251
-12788726 201 18189611807807971386
-13140716 1 18123196972089156539
-13538477 17 18335132111946203122
-13583140 156 17631434796588681546
-138480 1 16969704386997573513
-13965767 371 17825950312801187476
-14178342 30 18263065726390263178
-14739800 52 18196350706965955520
-14790565 3 18340217336425483177
-15042514 8 18337399356373257163
-15420108 30 17260154737340288067
-15490181 8 18121781634373529691
-15906896 17 18342447153963161815
-16945 1 18411141371822153927
-1741750 31 18411137996157148864
-20510252 161 18341618122163689171
-20600515 1 17626129772473768735
-20671657 1 17691411810904704351
-20905425 154 17836935864070702372
-21524375 3 18188491246529029321
-2255824 54 17619632384734662159
-23352939 185 17623586640616871274
-23402539 116 18200026382083194703
-23419403 2 17272560896492823651
-23557571 272 18201164363874965236
-23558518 356 18260834786673896490
-23559900 14 18272935995386402694
-2748010 2 18121519976359975215
-3071541 12 17691688883482102543
-3091708 16 9199438409192356203
-350125 39 18194981642388503627
-352729 6 18339074870402109123
-474 4 17977382729358681705
-6333272 397 18265615377437193265
-6442390 28 18055100712525032907
-68521 5 18266459999793448079
-6992083 37 18041276591357103628
-7164475 11 18264777738855861830
-7364860 26 17404859255174215427
-81228 2 18198637694697259115
-84936 182 17767677265696153145
-90316 7 18195251237337980643
-9981440 41 18265607672313194841
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-363.81
-6.1
-4.19
-0.9
-5.9
-2.56
-0.04
--3.64
-0.25
--5.09
--0.25
-0.46
--0.19
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-807.299
-
-> <PUBCHEM_SHAPE_VOLUME>
-195.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989518.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989518.sdf
deleted file mode 100644
index 7447e911cc4dce24822702a64b2195639faf2b90..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989518.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830748
-  -OEChem-10062121533D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -3.3887    0.8727    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2168   -2.5492   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9908    1.6553    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0363    0.7028    0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3115   -1.0875   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5367   -0.1754    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7871    0.5926    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1603    0.0069    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5584    1.8902    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1513   -0.9284    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2641    0.3934   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8846   -2.3331   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8217    0.2327   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0101   -1.4619   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0270   -0.5408    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8857    1.4820   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3970   -0.3423    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2619    1.5900   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0220    0.1747   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0847   -0.1063    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7862    1.0114    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3192    2.3350    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2466    2.6174   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6852   -1.8511    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2820    1.1395   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2790   -3.2284   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0601   -1.7181   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6061   -1.4004    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3270    2.2325   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2870    1.0058    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4903    2.5264    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0366   -1.0391    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7948    2.4204   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2 12  2  0  0  0  0
-  2 14  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 13  2  3  0  0  0
- 10 24  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830748
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-3
-32
-15
-12
-4
-21
-30
-8
-16
-27
-5
-23
-19
-20
-24
-13
-26
-17
-11
-31
-18
-1
-28
-29
-7
-25
-9
-2
-22
-10
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 -0.18
-11 0.03
-12 0.16
-13 -0.18
-14 0.16
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-2 -0.62
-21 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.99
-30 0.36
-31 0.36
-32 0.15
-33 0.15
-4 -0.62
-5 0.03
-6 0.08
-7 0.28
-8 -0.15
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-6 2 5 6 8 12 14 rings
-6 4 11 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5C00000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.1069
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187093849682764481
-10014705 185 18412546534866017515
-100836 57 18410577275307597865
-10354089 29 17676209065654614016
-10411042 1 17763462116985634935
-10912923 1 17968649540738493538
-117890 112 18342174475321780152
-12107183 9 18263636274088129194
-12236239 1 18260265269888890306
-12390115 104 18272104790033395987
-12596602 18 17603309266952824049
-13073987 5 18263078980553681050
-13167372 99 18335983064894867824
-13167823 11 18263077872600032362
-13533116 47 17702944717386744766
-13685833 64 9511451235159842357
-13785724 45 17687740541707207098
-15196674 1 18337109068260148942
-15501527 16 18412266138321587785
-15778101 99 18410296934033370382
-17539 30 17771613822915453903
-17834072 32 18410577318104368093
-20281389 69 18260545615089190109
-20526848 3 18412268303091223609
-20621476 66 18410578400710504584
-20645477 56 18412545414137951159
-20645477 70 15913060768253708892
-21065198 48 18261387905926796282
-21236236 1 18412543250012887519
-212847 35 18411698790411644544
-21421861 104 17895742999359924930
-21426921 1 18269835492275611623
-23198884 109 15769780130983484593
-23402539 116 18201431501892165372
-23402655 69 18335983168669804518
-23559900 14 18130516262646298798
-25147074 1 18339342099167815415
-268830 7 17896026793381318716
-2767999 5 18343580716313154265
-2838139 119 18336819823761979397
-293599 30 18413108342769568809
-300161 21 18343016714271638696
-312425 54 15936414412249739489
-335352 9 18411138013679727862
-3472631 163 18411986887700444228
-4214541 1 18337952393705163326
-465052 167 10665236933729704033
-5104073 3 18042116704324745688
-5283384 27 17968369049742187621
-573450 72 18337381747228675346
-59682541 35 18335994147059855545
-59682541 52 16629690526292276956
-59755656 215 18200038339741359382
-59755656 520 18410004430103266647
-6327066 14 18410290286094221357
-633830 44 18113898299517237530
-77188 2 17258216801326887895
-77779 3 18335983185813023158
-8272917 22 18334857191480515490
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-349.62
-15.39
-2.18
-0.71
-3.44
-0.63
-0.01
--11.06
-1.28
-2.17
--0.26
--0.4
--0.02
--1.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-737.239
-
-> <PUBCHEM_SHAPE_VOLUME>
-194.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989569.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989569.sdf
deleted file mode 100644
index 44e0ae3a3dfdfa7fba401607dabf4de7aa75f542..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989569.sdf
+++ /dev/null
@@ -1,436 +0,0 @@
-49830560
-  -OEChem-10052115193D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    3.3591   -0.4100    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0122   -3.1326    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1319    1.7671   -0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8590   -0.2424    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7209   -0.9148   -0.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8164   -2.6561    1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3530    1.1514   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2732    0.8951    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1569   -0.1014   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1047    1.2351    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3721   -1.2523   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2329   -1.0030   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6803   -0.0384    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0781    0.2361    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4098    0.5651    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5750    1.5699   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4631    2.5631    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4691   -0.6043   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6350    0.6597   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7682    1.8931    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7948    2.8920    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6374   -0.8869    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1973   -1.8666   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0710   -2.3190    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9157    2.6966   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3529   -2.0990    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7636   -1.5732   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6652    0.7550   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2063    0.3218    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8143   -0.8037    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7013    2.5515   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2721    3.3638    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3266   -1.2730   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6061    0.9429   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7876    2.1889    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0722    3.9248    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3554   -0.1188    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6500   -0.6298   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6855   -1.8525    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5528   -1.8463   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2266   -2.8927   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2029   -1.5958   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6625   -3.5694    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0144   -2.0363    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 43  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830560
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-156
-124
-85
-61
-113
-56
-29
-72
-23
-165
-40
-20
-163
-16
-6
-95
-66
-12
-135
-76
-57
-123
-160
-96
-82
-30
-108
-118
-78
-50
-103
-75
-106
-127
-137
-41
-109
-134
-155
-97
-48
-140
-114
-142
-84
-120
-65
-125
-22
-47
-153
-112
-28
-105
-42
-115
-154
-119
-17
-145
-164
-138
-161
-110
-64
-19
-139
-51
-128
-31
-60
-18
-86
-49
-88
-7
-9
-101
-32
-141
-38
-73
-11
-143
-27
-130
-39
-132
-35
-129
-63
-74
-3
-93
-67
-83
-59
-81
-24
-77
-122
-166
-70
-92
-55
-100
-89
-10
-69
-126
-104
-62
-46
-1
-15
-99
-53
-14
-79
-71
-136
-152
-162
-44
-4
-37
-36
-102
-159
-13
-116
-117
-107
-8
-144
-25
-91
-43
-87
-150
-94
-157
-133
-33
-26
-45
-98
-52
-147
-131
-80
-68
-121
-111
-34
-146
-148
-149
-158
-54
-21
-58
-151
-90
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 0.05
-11 0.27
-12 0.09
-13 0.28
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.27
-23 0.27
-24 0.54
-25 0.27
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-43 0.37
-44 0.37
-5 -0.81
-6 -0.8
-7 -0.15
-8 0.13
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 5 cation
-1 6 donor
-3 3 4 8 cation
-5 3 4 7 8 9 rings
-6 10 14 15 17 20 21 rings
-6 7 9 12 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.2054
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10883706 89 11670962359446670500
-11315181 36 17846494829326080345
-11393246 34 18272083950810449807
-11796584 16 18334852797295844418
-12516196 113 18202276984133598104
-12643181 29 18408598145761468178
-12760667 363 18131070415731166033
-13402501 40 18413108355417574694
-13540713 4 18265882730693634977
-13685833 64 17989202629960353060
-13690498 29 18187366558061628511
-13740256 8 18412265043115652216
-14123256 34 18273220785682369998
-14251751 18 18336270115013065254
-14420673 8 18411985749903277971
-14931854 50 18261384499516661727
-15183329 4 18113897131148599842
-16120349 21 18335994151286738027
-17492 89 18120934164527726339
-17870717 6 18334575728971384173
-193927 3 17989214741562522836
-19784866 240 18202285788357787848
-20281389 69 8502367833256215414
-21033650 10 17386282099663840709
-21065201 7 18114727344121912713
-21196832 93 18189345722405846626
-21267235 1 18335138713759388385
-21279426 13 18408316709259777322
-21307412 95 18411133624223372447
-21623969 137 17632861906694070214
-21682296 61 18060702779633718838
-221490 88 18337105795131501553
-2215653 11 18340194246284998453
-22393880 68 18260257572985645243
-23198884 109 16298389032880299644
-23559900 14 18337100267550984393
-25025965 108 17414980367484082238
-25122255 55 18273219698654892974
-2838139 119 14779268605617574894
-3004659 81 18260545615727155768
-335352 9 18409161087805463181
-437815 12 18273211984830416456
-465052 167 17989489628354762028
-5104073 3 18338788035501496673
-543368 44 13334737916773012773
-58902169 19 16950570961315439454
-59755656 215 18337668625100242486
-6823239 73 18410564115749265320
-7918774 8 17988659466984600950
-8863177 126 18339642364193442386
-9709674 26 18118396478863797017
-999808 66 18202289087066699222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.25
-18.01
-2.98
-1.11
-26.04
-0.35
-0.3
-12.86
-6.23
--1.39
--0.72
-0.38
-0.24
-3.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1002.536
-
-> <PUBCHEM_SHAPE_VOLUME>
-256
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989646.sdf
deleted file mode 100644
index 9b5cb58cdb9e15f11d62171fd1288a4e45bc64e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989646.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-49830442
-  -OEChem-10052115193D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -1.7883    0.6209   -0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4478   -0.8265   -1.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6691   -0.3132   -1.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4353   -1.0233    0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0186    0.1740    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1264    2.2522   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6502    0.7310   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1893   -0.1977   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5344   -0.4829   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0167    1.3626   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8046    0.2354    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4954    0.5353   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1066   -1.0539    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8649   -1.7693    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1073    0.5875   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1637   -2.0834    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4953    1.6765    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0234    0.9373    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8258   -0.3847   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3973    0.8430    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8344   -1.1014   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4059    0.1263    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1245   -0.8458    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3466    1.6483   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8087    2.3028   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2447    1.5367   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1111   -2.5544    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4224   -3.0816    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4200    1.4875    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3279    1.5960    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4511    2.7064    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0035   -1.7849    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6148   -0.5907   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8477    1.5986    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3947   -1.8574   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6321    0.3255    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0028    2.7575   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3445    2.8005   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9100   -1.4035    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  8  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830442
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-29
-23
-41
-38
-43
-26
-5
-36
-34
-16
-30
-3
-13
-31
-42
-27
-39
-46
-32
-25
-1
-20
-14
-6
-28
-24
-45
-35
-8
-33
-17
-22
-44
-40
-7
-10
-18
-15
-4
-21
-19
-11
-9
-37
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.31
-10 0.4
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.14
-16 -0.15
-17 0.18
-18 0.37
-19 -0.15
-2 -0.23
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.42
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.4
-39 0.15
-4 0.3
-5 -0.71
-6 -0.88
-7 -0.33
-8 0.17
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 donor
-1 6 donor
-3 5 6 18 cation
-5 1 2 3 7 8 rings
-5 4 5 11 13 18 rings
-6 15 19 20 21 22 23 rings
-6 9 11 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.8391
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17749666394235698056
-106641 1 17846215596670379795
-10670039 82 15410627938371108016
-10803635 8 13118002215102855643
-12166972 35 18259707787846074972
-12236239 1 18131628972312585216
-12516196 113 18113338617996660949
-12596602 18 18273501160915468123
-12616971 3 18272640243468908460
-12633257 1 18131359631088224731
-12670543 26 9367351426876219363
-12730499 353 18261112963885480282
-13544653 18 18040722441992203205
-13583140 156 18335409124436374709
-13782708 43 17096362839977630634
-13862211 1 14056719058408132841
-14251764 18 18131634508931624691
-14341114 176 18408606954586054220
-14341114 328 18202568362982984091
-146900 427 18272651276892011704
-14787075 74 18410572903014962627
-14790565 3 17846779637033966768
-14848160 23 17022903454128011675
-14849402 71 17987513887343189640
-14856354 85 17418093260889264663
-15183329 4 10015588298114279171
-15188451 53 16443342083081268265
-15475509 8 16056337088760572400
-15510800 12 16733283304317561299
-15685185 35 17906740555164258476
-15716309 27 18408604764653932139
-15880784 105 18335143059870815939
-1601671 61 16702302342983777112
-17349148 13 13118004370385257468
-17492 89 18195242209591147770
-17844677 252 18334858277368646380
-18222031 100 14923946739008915286
-18785283 64 17823707549561880604
-190975 80 18261401108740576299
-19377110 9 18413113861649732409
-19489759 90 14996279206764230261
-19784866 170 16773520984354609909
-200 152 11458426816835468095
-20281389 69 14764628595007928027
-21267235 1 18341051827222125870
-21623969 137 18260550021651607538
-22079108 93 18261388979531112946
-23402539 116 13767925706654365831
-23559900 14 12396596142911992126
-25147074 1 17773869994841841813
-2838139 119 10879994644974840491
-3004659 81 11530482233731249640
-3009799 131 11963389669516829327
-312425 54 17676773050600332121
-4325135 7 18333449854417724375
-4340502 62 18259705605538133602
-5104073 3 18189048694603218016
-542803 24 17060617797903036740
-59755656 520 16200429165316325887
-633830 44 13614222776952116716
-6913067 236 15936402342800598438
-7495541 125 18409445912017933385
-8988823 20 13334740167510053198
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-15.57
-1.71
-1.36
-2.78
-0
--0.05
-1.06
-5.74
--1.45
-0.19
-1.7
-0.06
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-989.196
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989708.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989708.sdf
deleted file mode 100644
index 4d4797dd7c59722fc30b5fad58585aa8fb43c34b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989708.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-49830367
-  -OEChem-10052115193D
-
- 62 66  0     1  0  0  0  0  0999 V2000
-   -3.4445   -0.2596    1.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4851   -3.1313   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1096   -1.2582   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8721   -0.1177   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8306    0.5820    0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9126    1.8800   -2.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5736    1.8175   -1.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4748    0.7124    0.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7143    0.2741    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0791    0.8403   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3935    0.5631    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4805    0.9393   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1403    0.3614    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8327    0.6633   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0876   -0.7956   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7008   -0.1007   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2991    0.4508    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8741    1.5098   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2985   -2.0941    0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7461   -0.2504    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1638    1.5936   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5823    1.0568    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0498   -0.5669    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9402    1.5555    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7526   -2.5448    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0828    0.6246    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4417   -0.4802    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3321    1.6425    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4073   -0.2039    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9290   -0.3348   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1451    0.2907    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3422   -0.3116   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9099   -1.5626   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3231   -1.5393   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1070   -2.1648   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6425    0.3588    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9056   -0.0873   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0353   -0.9934   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5891   -0.6237   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0073   -1.9626    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2801   -0.6968    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9396    1.9279   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2779    1.6729    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5642   -1.4337   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3697    2.3582    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0615   -2.7396   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8864   -3.4823    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4196   -1.7918    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9503   -1.3076   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8185    2.5093    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4812    2.3007   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2583    1.5817   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6284   -3.9300    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8689    1.5465    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8099    1.1670    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1611    1.2491    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0121   -2.1098   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2487   -2.0176   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0934   -3.1206   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4488   -0.3734    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5918    0.9296    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9038    1.0406   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 53  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 18  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 54  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  2  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830367
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-73
-46
-58
-77
-32
-36
-47
-49
-44
-69
-31
-27
-78
-57
-18
-82
-23
-71
-65
-3
-43
-16
-79
-62
-33
-60
-80
-15
-54
-67
-40
-68
-59
-20
-30
-12
-29
-75
-55
-81
-74
-10
-25
-45
-70
-21
-83
-13
-76
-50
-41
-63
-61
-37
-5
-4
-35
-14
-66
-64
-11
-34
-52
-56
-72
-38
-22
-24
-42
-7
-19
-17
-53
-39
-6
-26
-51
-8
-48
-9
-28
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-11 0.04
-12 0.05
-13 -0.05
-14 -0.05
-15 0.26
-16 -0.3
-17 0.05
-18 0.41
-19 0.28
-2 -0.68
-20 -0.11
-21 0.16
-22 0.14
-23 -0.15
-24 -0.15
-26 0.12
-27 -0.15
-28 -0.15
-29 0.69
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.14
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.14
-39 0.15
-4 0.31
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.4
-52 0.4
-53 0.4
-54 0.37
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-7 -0.9
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 5 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 18 cation
-5 1 10 11 13 20 rings
-5 4 5 14 16 22 rings
-6 17 23 24 26 27 28 rings
-6 30 31 32 33 34 35 rings
-6 6 10 11 12 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.629
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.087
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 9583513210328071912
-10076449 9 18333732398862773992
-10299344 5 16200428049674464804
-10429389 143 11530476727894509951
-10674148 151 11815894561291224239
-11135926 11 15625933197474486100
-11315181 36 14634876323326479401
-11408170 108 15984833584801729766
-11456790 92 12247676106372000371
-11476731 38 17918273165661307320
-12013929 2 18342451527410857045
-12082328 90 18201438022243805876
-12144603 126 16630524038744555552
-12522641 33 13984662543314371544
-12559415 141 18130799966194935774
-12664476 115 16877941642557932020
-12758862 11 17967256425152041096
-13553643 46 11383826052857247354
-14118638 360 17313662638673559256
-14202775 3 18130794438861864062
-14251764 46 7925909279606834176
-14344974 52 18040715905279020220
-14395042 24 12895078435341849995
-15065858 18 18343016658832761116
-15247644 1 18413389838757912399
-15461852 350 18113336405592625119
-15510794 2 18341614828435755498
-15538507 75 12607413153244109604
-1577012 14 16226321495962004740
-16067689 302 17917434190280433326
-16728433 110 18131347536149336584
-1754911 235 14707209924304087059
-1818759 1 17418093205118200902
-19315958 150 13254797932824761212
-20105231 36 18202281424845082047
-21792934 111 8070025567948964582
-21792961 116 18187931630261553384
-232437 2 18060701684897131954
-24771293 8 15068622630574975230
-249057 3 17313110761172031464
-306946 40 8286204937767146395
-335352 9 16805040731205922929
-4017518 198 18407759240650977491
-4149490 64 17632010961333279930
-45377200 153 18337670914492339795
-4760202 170 13479140120545122422
-4874694 18 17095525085616857034
-5028188 123 18260828186026178037
-54039377 194 17775283863378231977
-57676310 188 18260825982550427771
-636775 8 18187365454988399179
-6691757 9 16588036683915799345
-67123 10 18131070425043507864
-9663363 56 17458065950826252901
-9937071 3 17346602963085295254
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-703.09
-41.43
-2.07
-1.48
-46.85
-1.23
-0.19
-28.32
-5.65
--3.26
-0.48
--1.35
--0.64
-2.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1537.401
-
-> <PUBCHEM_SHAPE_VOLUME>
-385
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989805.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989805.sdf
deleted file mode 100644
index 314226b1eaa69d4587a882fd309d372eb14b6e08..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989805.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-3270866
-  -OEChem-10062121533D
-
- 39 42  0     1  0  0  0  0  0999 V2000
-   -1.7343    0.7031   -0.3532 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3360    1.4057   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5824   -3.0201    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9962    3.0913   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5130    1.2146    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0922   -1.2908   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1154   -3.3790    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8116    2.3762   -2.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4988   -2.6820   -0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3584    0.1496   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.9825    0.7768   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1164    0.0627   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2766   -1.3620   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1146   -2.0122   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2369    0.7978    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3322   -1.8631    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3756   -0.8146    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9327    2.1987   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1475    0.8990    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6640   -1.0516    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5057   -2.0922   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2899    1.6344    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9806    1.9191    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7558   -0.0641    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0258   -0.3401   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6774    0.9147    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7143    1.8279    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8070    0.3048   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3690    0.5020    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9715   -3.9160    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2435   -3.8513    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9770   -2.0618    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5742    1.9212    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8979    2.4490    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7663    3.3071   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7637    1.5993   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4640   -1.2951   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7186    1.1273   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7221    2.8945    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 18  2  0  0  0  0
-  5 24  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 21  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 21  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 20  2  3  0  0  0
- 19 22  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 38  1  0  0  0  0
- 27 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3270866
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-6
-11
-3
-8
-5
-7
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.2
-10 0.46
-11 -0.12
-12 0.21
-13 -0.07
-14 0.21
-15 -0.04
-16 0.62
-17 0.12
-18 0.62
-19 -0.15
-2 -0.28
-20 -0.11
-21 0.49
-22 -0.15
-23 -0.01
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.01
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.28
-6 -0.28
-7 -0.9
-8 -0.8
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 1 6 12 16 17 rings
-5 2 15 19 22 23 rings
-5 5 24 25 26 27 rings
-6 6 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0031E8D200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5329
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.966
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18342737464494760488
-10411042 1 17762058735582987759
-10816530 90 17895205432378542604
-10906281 52 17969230095620520764
-11961588 58 13254504427438263336
-12403259 415 18261951839248133829
-12422481 6 18115572773552061513
-12633257 1 17531523291025564169
-13140716 1 18044655545002587173
-13533116 47 18202284667138981163
-13583140 156 17488179486139124331
-13965767 371 18193534848664210824
-14022347 108 17676777491601621474
-14170010 4 18408044005424008101
-14178342 30 18265048231200828314
-14466204 15 18409162234171698273
-14790565 3 17903929090724769804
-15081414 286 18410012126125576300
-15196674 1 18410859854460311623
-15238133 3 17603589646506736020
-15420108 30 18270945951796247342
-1601671 61 18334297612643632180
-17980427 23 18192702573642749372
-17980427 26 17273103978202190728
-1813 80 17095523984881304453
-20511986 3 18272076172930111749
-20642791 178 17825677917559284292
-20739085 24 18334298630329049398
-21033648 29 17987225819527628960
-21304253 335 18412831282934907613
-21421861 104 17822276965033112922
-21452121 103 18342734118113616490
-21475661 188 17416670548393180848
-22149856 69 18268171863301781811
-22182313 1 18115293476102476389
-23559900 14 18410301302025971854
-2748010 2 18408317787940504446
-2838139 119 15841279250091722080
-335352 9 18336272245174893647
-3411729 13 18342171189935491218
-34797466 226 17203896258431950037
-350125 39 18339924823318667050
-4340502 62 18343016705127881257
-437815 12 17915193312468055934
-474 4 18335706070032789747
-495365 180 17846494838016397410
-508706 21 17822568310177232437
-5104073 3 18411142424680232763
-513532 50 18059869358594390084
-59755656 215 18341618105579847430
-7064713 232 18266452286158713536
-8509985 295 17894629266546662037
-9841814 1 17095527309391920988
-9971528 1 18408606946233678501
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-516.1
-12.46
-3.35
-1.28
-16.83
-1.32
--0.02
--4.75
-3.54
--2.67
--0.3
--1.48
--0.93
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1143.899
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989834.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989834.sdf
deleted file mode 100644
index 1d0a34f668fbf8a9243920ee45464847a020e5e3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989834.sdf
+++ /dev/null
@@ -1,211 +0,0 @@
-49830958
-  -OEChem-10062121533D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -0.0525    2.3261    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2702    1.0217   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3864    2.0847    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1271    0.1941   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1234   -0.7514    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4842   -0.1229    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2792   -0.4068   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0678    1.6563    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5221   -2.0881    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8811   -1.4446    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8880   -2.4321    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9552   -0.2450   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9578   -0.2357    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3098    0.0879   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3124    0.0971    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9884    0.2588   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2153   -2.8883    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0958    1.0792   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9301   -1.7202   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7444    3.0313    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1743   -3.4807    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4411   -0.3741   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4458   -0.3575    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8362    0.2141   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8409    0.2305    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0431    0.5181   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830958
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.4
-19 0.15
-2 -0.52
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.41
-4 0.09
-6 0.1
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 donor
-5 2 3 4 6 8 rings
-6 4 5 6 9 10 11 rings
-6 7 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.0216
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-32.042
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18273492399150405400
-10989021 7 18051976115053470255
-11132069 177 18412262835054043065
-11640471 11 17604166881827417468
-12236239 1 17676486159706569474
-12403814 3 17458061552125504037
-12553582 1 18120940774076921075
-13140716 1 18194406812924456275
-13538477 17 18187079564004313626
-13764800 53 18411144601795595433
-14614273 12 18188766133316065061
-15219456 202 17775286075602751070
-15669948 3 18408321116075837358
-15775835 57 18113339678516005396
-16752209 62 18335974342042915511
-16945 1 18410575119329045227
-17357779 13 17986092214481202967
-17846911 113 18339636754987083777
-18175812 5 17775003522388659262
-18186145 218 17846225410280176514
-19049666 15 17916876698997621286
-19868273 325 18337110162991519271
-20510252 161 18342742922490299897
-20645476 183 17894919524536366199
-20871998 184 18272090538831079279
-22802520 49 18059027063926072206
-2334 1 17834113422238168743
-23402539 116 18342164592311998998
-23419403 2 17543587226773335965
-23557571 272 18271815674220188228
-23559900 14 18271812285802260870
-2748010 2 18050841419185305343
-350125 39 17762345712512056937
-43471831 8 18334572404382679179
-474 4 16952545830037805292
-6333449 129 18342738515922529575
-7097593 13 17898548914052321050
-7364860 26 17693935194185353607
-77492 1 17676204688966829826
-81228 2 18411707620542547811
-90316 7 18115291311655678160
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-5.87
-2.16
-0.98
-3.13
-0.22
-0
-0.21
--0.02
--2.24
-0.01
-1
--0.06
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-705.842
-
-> <PUBCHEM_SHAPE_VOLUME>
-166.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989856.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989856.sdf
deleted file mode 100644
index 243cf84fbf8f62f28a32fddfef3c276e0403ec73..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989856.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-135465267
-  -OEChem-10062121533D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    0.0267    2.6717   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1242    2.0671    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4080    0.4473   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0901   -1.6806    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9720   -3.7449   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0350   -0.8887    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7963    0.4797   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1825   -0.8579    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2950   -0.2677   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3475   -1.2330   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4691    1.5344   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9107    1.1493    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7372    1.5195   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5480   -1.1930    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7780   -0.5760   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0923    1.1706   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4936   -0.1636    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7676    2.1849    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6921   -2.6191   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4461    2.5635   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8669   -2.2306    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2622   -0.1818   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9944   -1.6487   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2624   -0.1830    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8443    1.9558   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5525   -0.4079    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4726    3.2265    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4921    2.9680    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 18  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5 19  3  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 18  2  3  0  0  0
- 13 16  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135465267
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.57
-10 0.11
-11 0.56
-12 0.01
-13 -0.15
-14 -0.15
-15 0.14
-16 -0.15
-17 -0.15
-18 -0.07
-19 0.49
-2 -0.53
-20 0.15
-21 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.45
-3 0.29
-4 -0.57
-5 -0.56
-6 0.14
-7 -0.15
-8 0.23
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 5 acceptor
-5 3 4 6 7 8 rings
-6 3 6 9 10 11 12 rings
-6 7 8 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813093300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.4314
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.66
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17834395622674741847
-10608611 8 18408882923810609557
-10616163 171 18265335195224500699
-10967382 1 18410573976572111527
-10980938 120 18409730672707584673
-11471102 20 18410852183200172277
-11578080 2 16880182309394334638
-116883 192 17838055901262361111
-12553582 1 17834117446364679435
-13140716 1 18410567422921451666
-13380535 76 18263080066689646987
-138480 1 18194682562425138658
-14790565 3 18192721257057091228
-15042514 8 17688310509657743018
-15196674 1 18410855486056474465
-15442244 35 18124316004332723681
-15536298 74 18342740732131032996
-16945 1 18338517417927296004
-17492 89 18411698751921118559
-19591789 44 18339363075476359102
-200 152 18130781300666759061
-20645477 70 18408316688054161055
-21267235 1 18411428297349804911
-21421861 104 17970907756689857682
-21501502 16 18412260632226274671
-221490 88 18408893923074427971
-22854114 111 18410014351108097629
-2334 1 18266741475070468680
-23366157 5 18114184090561319930
-23419403 2 17825368714088821782
-23463225 33 18409728434966300385
-23559900 14 18268142055120905754
-25 1 18335980947364649398
-2748010 2 18337678645295360470
-3091708 16 9331176386263466538
-335352 9 18338516322636769940
-34934 24 18339917121857015783
-394222 165 17896596366153679680
-43471831 8 18409727400116604466
-474 4 18114746052371628356
-5104073 3 18409731785447065041
-6138700 20 18338522946325919622
-7364860 26 18412263896159086358
-81228 2 17334785179754411331
-84936 182 18201998858588027984
-9709674 26 18409452466523421731
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-364.33
-7.19
-3.15
-0.59
-3.44
-1.27
-0
--1.31
-0
--2.71
-0
-0.02
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-817.693
-
-> <PUBCHEM_SHAPE_VOLUME>
-190.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1989957.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1989957.sdf
deleted file mode 100644
index 49fbe4a818254aab6a1b945019ea9560e3546b8b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1989957.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-49830965
-  -OEChem-10062121533D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    6.3555   -1.7958   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1699   -0.2821    0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0207    1.7971    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5655    0.4190    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5899    1.8267   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8651    0.4780   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6726   -0.2441    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7781   -0.2765    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6162    2.5432   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1331   -0.2189   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8368    1.8684   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9587    0.4505    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8390    2.4506   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2044   -1.7058    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7782   -0.4860    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7104   -0.6235   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6423   -2.1858    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0006   -1.1577    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9329   -1.2953   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5779   -1.5624   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7014   -1.3314    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7474   -1.3594    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6121    3.6290   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7577    2.4442   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9287    3.5319   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0266    0.2594    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7564   -2.1451   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6642   -2.0646    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3420   -0.1776    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2210   -0.4233   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6746   -3.2770    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1427   -1.7526    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5030   -1.3658    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3826   -1.6104   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5298   -2.0855   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2656   -2.1233   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 13  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830965
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-11
-7
-13
-17
-10
-6
-8
-9
-12
-5
-15
-4
-14
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.68
-11 -0.15
-12 0.41
-13 0.16
-14 0.37
-15 -0.15
-16 -0.15
-17 0.28
-18 -0.15
-19 -0.15
-2 -0.87
-20 -0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-29 0.15
-3 -0.62
-30 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 1 donor
-1 2 donor
-3 2 3 12 cation
-6 10 15 16 18 19 20 rings
-6 3 4 5 8 12 13 rings
-6 4 5 6 7 9 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.3534
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.55
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12391503213452443014
-10319926 262 15195298524657129735
-10411042 1 18410292493359089056
-11796584 16 17458614662197872795
-11809386 21 18042960974451470730
-12032990 46 18335421270181894208
-12107183 9 18198917920139271513
-12236239 1 17917152827357031955
-12403259 118 13470681577344117059
-12596602 18 16988839488699279554
-12633257 1 16271921648984718083
-12760667 363 18410856542634305651
-12892183 10 14907910348795399903
-12916754 54 18410575071936906928
-13009979 54 18202010893276412296
-13288520 33 18410576145525275789
-13533116 47 18271242836666528449
-13540713 4 18266719356153334072
-13540713 5 18339100223378305704
-13544653 18 18408041836006717653
-13583140 156 15338830907282937483
-13675066 3 12895080647338890913
-13740256 8 18408609145336074682
-13862211 1 18411697686104188214
-13955234 65 18197214965400847880
-14123256 34 18412551989886401454
-14178342 30 17773891791315389864
-1420 369 18412543206403610658
-14251732 14 14635158962275770451
-14508225 48 18187359913415360940
-14739800 52 16414344766096502880
-14767858 380 18187942672796635758
-15188451 53 16773503465383755959
-15196674 1 18410009935697451768
-17780758 139 17775286010845828891
-17870717 6 17022901264095909683
-1813 80 18341907306733680293
-18222031 100 18411689981307015922
-193927 3 18335423456541566690
-19784866 140 18186517687518488011
-19784866 240 18411422804002029415
-200 152 18341609365242493001
-20028762 73 18130783481820160318
-20645477 70 18260822756369545945
-21033650 10 16009302115817436581
-21267235 1 18410299107255336010
-21279426 13 18187917370759257221
-21682296 61 18341054033891551111
-221490 88 18335419062816773228
-22182313 1 18190436390078963788
-23175994 123 18040996289270688909
-23402539 116 18411134701838040039
-23522609 53 18052855569837790464
-23559900 14 17895474829315982528
-25147074 1 18339660969981595760
-2838139 119 11746938694108747262
-2871803 45 18040991851825543745
-2916195 48 11384119639625082603
-3004659 81 18040431092384694386
-3014063 24 18059564819839017599
-312423 11 18336274487031595212
-314194 84 18340206383509161874
-335352 9 18337953377374448493
-3421961 26 18411417349631154984
-34797466 226 16298954280883817895
-351380 3 18413388726640392230
-465052 167 18341619251629727566
-5104073 3 18342734071085345592
-559249 180 18342174428483198327
-59682541 35 18342164593525192482
-76465 3 18412541003090513180
-77188 2 18411418427568453268
-7970288 3 18411133640876506375
-8863177 126 18042135421529224571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-395.76
-13.07
-2.61
-0.94
-5.45
-0.98
--0.02
--12.99
--0.47
-2.35
--0.07
--1.1
--0.32
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-866.629
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990162.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990162.sdf
deleted file mode 100644
index fbbf94c16bb4678531038ff932705a1b86825961..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990162.sdf
+++ /dev/null
@@ -1,426 +0,0 @@
-49830470
-  -OEChem-10062121533D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-    5.0228   -1.7906    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1920   -0.1876   -0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8394   -4.5920    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7986   -3.6514    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7345   -1.2825    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0822   -2.0459    0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9123   -1.0811   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7659    5.6502   -0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7276   -2.7270    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5736   -4.1029    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6621   -2.5414   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4071   -1.9231   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1184   -2.5180    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8362   -1.7384   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6681   -4.7393    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7882   -3.9256   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8151    0.9876   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8842   -0.5542   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0639    2.0695   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1097   -0.9844    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1427    1.9657    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2144    3.1738   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4689    0.4519    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3720    2.9661    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4435    4.1742    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5225    4.0703    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7217    0.8154   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5523    1.4365    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0577    2.1633   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8885    2.7843    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1411    3.1479   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4858    4.5288   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2908   -0.8469   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7637   -5.8146    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7646   -4.4037   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7599    0.6798   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1778    1.3579   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1464    0.0357   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1167   -5.5570    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0866   -0.5199   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8160    1.1140    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3691    3.2660   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2127    2.8859    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7817    5.0337    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7010    4.8493    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4483    0.0642   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5803    1.1998    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0377    2.4311   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1665    3.5407    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 14  1  0  0  0  0
-  8 32  3  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830470
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-64
-78
-86
-119
-120
-65
-105
-83
-110
-50
-58
-94
-59
-134
-45
-44
-57
-131
-11
-98
-54
-41
-28
-117
-84
-114
-51
-129
-22
-111
-95
-72
-60
-15
-101
-109
-90
-70
-93
-61
-99
-49
-92
-125
-79
-38
-33
-97
-52
-130
-96
-48
-73
-88
-87
-128
-26
-55
-106
-19
-81
-56
-132
-85
-108
-75
-8
-30
-25
-53
-133
-76
-82
-126
-5
-46
-31
-104
-112
-74
-47
-40
-102
-29
-21
-121
-124
-6
-63
-35
-115
-32
-116
-67
-91
-68
-107
-23
-123
-77
-62
-34
-113
-36
-9
-12
-16
-71
-4
-122
-20
-103
-3
-66
-24
-39
-80
-69
-127
-100
-2
-37
-42
-118
-43
-7
-14
-17
-89
-18
-13
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 0.31
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 0.07
-32 0.48
-33 0.15
-34 0.15
-35 0.15
-38 0.15
-39 0.27
-4 -0.71
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-6 -0.23
-7 -0.42
-8 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 5 donor
-1 8 acceptor
-5 2 6 7 14 18 rings
-5 3 4 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.9867
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18342181025026328105
-10675989 125 18411136892762127528
-10917259 69 18410015477577076116
-11101153 10 18341041923243695917
-11408170 253 17397557879813532524
-11479125 193 18410862074642017073
-11761917 142 17980753055069353472
-11828042 163 18341623560631854060
-11828042 53 18121791792679418244
-11973864 155 18270135564060008713
-12107183 9 18189313789598191130
-13885169 86 18268995289508879929
-13944108 23 18197500619316926756
-14251764 75 18410858750279098713
-14429114 114 18339356469553056616
-14664723 55 18187654660463255364
-14790565 3 18410573972266549262
-14849402 71 18193557757392402958
-15320295 198 17613720311150688733
-15320467 1 17977383068492611340
-15400415 2 18337387244581404268
-155225 5 18050004695100289340
-15980000 95 17760642569682003834
-16067689 134 17981899540195029148
-16708801 149 18338776971079906353
-16728433 281 18046639069129696876
-16990350 14 18410853265975211720
-16992779 147 18123481488029417641
-19302320 297 18194120715908989467
-20691028 202 18412824672901403545
-22122407 14 18337957796500066275
-3525247 154 17695628841851837176
-3552219 110 17774727563263735291
-3918712 181 18336815481455247029
-4173938 77 17909564860609989265
-437795 171 18261099764602518268
-44575985 301 18272085037695905328
-4487111 67 18193833971186994496
-4756088 132 12571643372265139860
-5047190 92 18411140260064057593
-5104073 3 18042405721396890691
-5223283 242 17483702021061281422
-53794403 172 18267589017719661198
-550186 72 18194117645741056599
-57724786 102 18196368118214538607
-5951187 136 18128827334727667566
-6036956 94 17975422630670456068
-6176135 31 18337945706114620840
-6201320 215 17835515304534667592
-7970288 3 9259824141624200430
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-617.81
-17.77
-8.87
-0.94
-0.73
-1.24
-0.03
-27.92
--0.37
--3.68
--1.32
-1.22
-0.52
--2.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1379.289
-
-> <PUBCHEM_SHAPE_VOLUME>
-327
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990212.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990212.sdf
deleted file mode 100644
index 1304f5fb248a092b88e6dae28aaa080a497155fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990212.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-49830720
-  -OEChem-10062121533D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -2.4318    1.8011    2.5391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2722   -2.2189   -1.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8167    1.5865    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3221   -0.9436    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9318   -2.2766   -0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9864   -0.9613   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3813   -0.2233    0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3674   -1.5768    0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1517    0.1378    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1281   -1.9992    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4213   -2.1392    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9081   -1.3081    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7148    1.4690   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5165   -3.2580    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2000   -3.3689    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0688   -1.2912   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7191   -0.3489    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0402   -0.3149   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8511    0.6443    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2484    2.1108   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7589    2.1143    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6905    0.6274    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8262    3.3979   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3365    3.4012    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8703    4.0431   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7968   -1.8983   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7026    2.7939   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2957   -3.1921   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1120   -4.1197    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6774   -4.3126    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8349   -0.3632    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9453   -0.3027   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9935    1.6214   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3347    1.6337    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2413    3.8976   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5924    3.9036    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5413    5.0451   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0166   -2.7412   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7145   -1.7352   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3066   -1.0096   -3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7378    3.2792    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8266    2.5894   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4984    3.4721    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 20  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 34  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830720
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-31
-50
-15
-18
-47
-14
-36
-19
-6
-56
-35
-32
-37
-24
-25
-23
-55
-3
-11
-20
-28
-29
-51
-8
-49
-44
-22
-17
-27
-42
-39
-5
-26
-54
-13
-12
-7
-41
-43
-9
-33
-16
-48
-53
-4
-38
-30
-52
-21
-46
-1
-34
-45
-10
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.14
-11 0.49
-12 0.1
-13 0.05
-14 -0.11
-15 -0.14
-16 0.08
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.28
-27 0.28
-28 0.4
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 0.51
-5 -0.55
-6 -0.65
-7 -0.34
-8 -0.34
-9 0.13
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-3 4 7 9 cation
-3 4 8 10 cation
-3 5 6 11 cation
-5 4 7 8 9 10 rings
-6 12 16 17 18 19 22 rings
-6 13 20 21 23 24 25 rings
-6 4 6 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.8693
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.361
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10940486 97 18131067113313500438
-11059048 146 18047206416121397684
-11513181 2 17055559855431438309
-11640471 11 18272381844998304555
-12156800 1 11377584356946834808
-12539773 59 18059579156434206477
-12788726 201 17773895245075640833
-13004483 165 17903065638856777890
-13583140 156 18115886126409026699
-14117953 113 17909830934018735989
-14468879 13 17098596162430129415
-14790565 3 18190470548644919828
-151778 21 18188504582329111100
-15210252 30 18114760235149926444
-15276724 80 17691982466600213118
-15475509 84 16961532842265811827
-17980427 23 18200296810741408906
-192875 21 18270388516295458402
-20028762 73 16467245139531297324
-20511986 3 18199733791514421944
-20567600 299 18411414003535386416
-20739085 24 18335700495392352962
-21298829 104 18198342858040809473
-2132832 1 18127383804782886087
-21860390 5 18340772546293455974
-21864079 5 18338808921357165829
-22113638 7 18268427936750087745
-22393880 68 18200040675739864156
-22749437 52 18122057869315988104
-23227448 37 18411981330708952103
-23558518 356 18265611159526484602
-238 59 18190457362472049256
-340366 18 18129667378949458383
-4409770 3 14596898792187079911
-474 4 18407760352107958034
-5048184 11 18193288604682093793
-513202 73 17398677801020105098
-9981440 41 17760639670071657824
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-520.87
-8.95
-5.05
-1.76
-4.12
-1.93
-0.68
-2.5
-0.39
--3.33
-0.88
-1.6
-0.12
--3.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1137.72
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990223.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990223.sdf
deleted file mode 100644
index 580c2494ac432474a6b677eb59922f2241e3e623..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990223.sdf
+++ /dev/null
@@ -1,483 +0,0 @@
-46872619
-  -OEChem-10062121533D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -7.3546   -1.3934   -1.0131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3920    1.0161    0.8818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.8629    2.1171    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0595    1.6890   -1.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9815   -0.4707    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3625   -0.7203    0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9931    0.5972    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4980    0.7498    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8050   -0.8447    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5621   -1.2530   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0017    1.5057   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0972   -1.0615   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3921   -1.8718    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4347   -0.0534   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0244   -1.6740    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0670    0.1444   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0805   -2.9571    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6381   -0.6658   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5866    0.5766   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0308    0.6721   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9341   -0.2761   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4780    1.7100    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2846   -0.1867   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8286    1.7996    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7318    0.8513    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1681    0.6187    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2972    1.1689   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9303    1.3279    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3317   -1.6047    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0535   -0.9944   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7703   -2.3246   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8506   -0.8236   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9696    0.5860   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5355   -2.2991    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5010    2.6937    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3810    0.9425   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3792   -3.5020    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8551   -2.5489    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5202   -3.6939    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1056    1.5381   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5145    0.3786   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5790   -1.0840   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7863    2.4551    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1597    2.6146    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 33  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46872619
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-96
-156
-30
-150
-160
-63
-43
-95
-192
-18
-135
-114
-119
-31
-116
-41
-183
-98
-36
-93
-87
-158
-54
-100
-187
-132
-191
-24
-15
-49
-155
-186
-145
-84
-58
-181
-17
-42
-147
-170
-190
-117
-171
-101
-99
-78
-184
-94
-179
-141
-23
-129
-127
-166
-83
-35
-163
-176
-65
-77
-32
-85
-39
-76
-108
-19
-157
-60
-172
-25
-152
-139
-51
-137
-140
-26
-28
-86
-50
-182
-73
-174
-113
-120
-165
-46
-9
-22
-68
-148
-162
-33
-112
-88
-143
-72
-45
-21
-169
-194
-138
-121
-106
-107
-153
-69
-125
-16
-89
-40
-105
-134
-110
-173
-188
-7
-48
-133
-151
-118
-161
-14
-111
-109
-167
-13
-159
-126
-115
-180
-57
-142
-47
-10
-61
-122
-34
-178
-90
-177
-131
-70
-4
-136
-55
-27
-56
-144
-74
-97
-128
-6
-124
-189
-92
-185
-11
-123
-66
-104
-79
-80
-195
-53
-81
-175
-71
-149
-193
-8
-20
-52
-103
-82
-130
-37
-64
-5
-146
-59
-154
-44
-12
-67
-168
-2
-62
-102
-91
-164
-75
-29
-3
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.41
-11 0.67
-12 -0.14
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.14
-18 0.08
-19 0.42
-2 -0.18
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-25 0.18
-3 -0.65
-33 0.15
-34 0.15
-35 0.5
-36 0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-5 -0.36
-6 -0.69
-7 0.05
-8 0.21
-9 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-3 3 4 11 anion
-4 6 7 8 9 rings
-6 12 13 14 15 16 18 rings
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02CB382B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.1098
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.656
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16950286221720081884
-10595046 47 18342454803758578563
-106641 1 17458067083484224761
-10670039 82 15338846334647157761
-10693767 8 10519987028775642140
-11315181 36 18343018896821887381
-11524674 6 14779552288033493753
-11638347 137 16805599244869493712
-11719270 70 13767925706628148648
-11724838 91 18335417997696103972
-12236239 1 18342454799453159335
-12539745 222 13262940902986096686
-12539765 74 18131077008595792862
-12596602 18 18271525299976333955
-12925494 130 18120091951764825312
-13073987 5 17969503706775486169
-13533116 47 17896034348224050802
-13540713 5 16662634300449143566
-13685833 64 8430315736443928306
-14216079 64 9511465515609603376
-14251732 16 18343017796587787367
-14251764 18 18335139812443068692
-14394314 77 18337393747900316609
-14565420 104 18186799171844905770
-14849402 71 18339081591636050329
-14933364 13 17917992763313116565
-15183329 4 10807934851823622229
-15188451 53 12035448337349218142
-15475509 8 11240003373196060742
-15690457 1 12396301478054077657
-15706992 2 18340780311757928272
-15728490 51 18340483474020946647
-1577012 14 18272929410447254917
-16989713 51 16486394617252167623
-16992610 120 18335714871043064414
-16994733 274 18201718431461882033
-1768 124 12252176369068238952
-17980427 23 17895478141195139622
-18603816 31 12107792955689152337
-19377110 9 18335697196720092307
-19489759 90 12829496931274860119
-20105231 36 13326854461641961933
-20157964 124 18411981343725943550
-2026 5 10665216060294887896
-21033648 29 18337383968116768184
-21130935 74 17968098552195483483
-21307412 95 11383831614781548236
-21521721 280 18409730664276146210
-21637258 2 10881400954610980318
-21641784 216 15339130017268830818
-21792961 116 14907908145398218319
-221357 26 12031784751684078810
-22224240 67 17967811656632135674
-23035841 295 9511462221300855837
-23576562 1 14907312270959196865
-24771293 8 18334295374570188301
-28498 318 9655578500377454769
-3004659 81 11743839162513853438
-34797466 226 17988647354475310014
-3663271 9 18341331098521950283
-4073 2 18409733971522802971
-4325135 7 18201717362647722101
-4340502 62 18113620058049631202
-445580 37 16630533908020096449
-5219985 9 10303819783006304938
-5265222 85 17274816999763844231
-54076057 255 17561076999538675128
-5470011 282 14404905847490235544
-5758199 1 18408605859490823443
-59682541 35 18040722485010578177
-59682541 52 17060351687068732590
-6438161 24 10879993528467765052
-9689198 14 17346599690008920572
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-495.64
-24.78
-2.22
-1.09
-5.17
-0.47
--0.05
--13.72
-1.68
--1.94
-0.63
-0.11
-0.08
--1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1038.618
-
-> <PUBCHEM_SHAPE_VOLUME>
-283.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990254.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990254.sdf
deleted file mode 100644
index 67fbb6e842da0963d364403c84e2b0f39a71971d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990254.sdf
+++ /dev/null
@@ -1,289 +0,0 @@
-49830481
-  -OEChem-10052120443D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-    1.6034   -0.2805   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9638   -0.9711    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1454   -3.5573    0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0973    0.5286    0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3893   -1.1765   -0.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1389    0.1102    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8758   -2.3229    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1523   -0.5308   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2613   -0.3490   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6576    1.0022    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3106    0.4020   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9733   -0.0005   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0103    0.5701   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8683   -1.0937    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3480    2.1859    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0012    1.5856   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3662    0.7444   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2243   -0.9193    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3797    0.1806    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5198    2.4776    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9837    1.4142   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1330   -0.8794    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3331    1.5354    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4758   -0.6557    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5793   -1.4533   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9484   -2.4951    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7307   -2.0670    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5694   -1.0715    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7574    0.7962    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6972   -0.2855   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5561    1.1586   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3281   -1.8370    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2908   -3.8282   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5290   -4.3115    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9756    2.8788    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9141    1.8126   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9158    1.4505   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6489   -1.5042    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0580    3.3987    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4496    2.2889   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7330   -1.8741    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8501    2.4785    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1091   -1.4515    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 33  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 23  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830481
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-6
-12
-3
-14
-4
-11
-15
-2
-9
-5
-13
-10
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.15
-11 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-2 -0.73
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-28 0.37
-29 0.15
-3 -0.99
-30 0.15
-31 0.15
-32 0.15
-33 0.36
-34 0.36
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 0.44
-6 -0.14
-7 0.27
-8 0.54
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-6 4 19 21 22 23 24 rings
-6 6 10 11 15 16 20 rings
-6 9 12 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.3247
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.598
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18259984907087384113
-10165383 225 18261397780594323044
-10670039 82 15769790030324030760
-11828532 37 12966835884068707413
-11991303 11 16200145534704142893
-12403259 415 18114456756348844111
-12596602 18 18409731738418611371
-12616971 3 17988065721704385966
-12670543 26 11312062041212877789
-12730499 353 18408887343595720930
-12788726 201 17418098676204832281
-13073987 5 18335425634612088793
-13533116 47 18336828585004685186
-13685833 64 11386364846384426173
-13878862 14 18195503957587785684
-13955234 65 18337101277511968378
-14251732 16 18412546548315441387
-14251751 18 11602826812941477057
-14341114 176 18410858750131386212
-14461889 52 18114186383862990163
-14565420 104 18335977679801989904
-146900 427 18342736325621161930
-14840074 17 17275387629319516529
-14933364 13 18342179972763926577
-15119646 104 12685084861367877493
-15183329 4 11527957750269488309
-15475509 35 16806434822336282186
-17844677 252 18340492153716750281
-17857418 61 13912322399935279273
-1813 80 15647059235365137711
-18335252 114 17203890751746481752
-1979834 28 18113618993456255100
-21033648 29 18268421525075948328
-21130935 74 18261680277589251163
-21315764 119 14261083089998230588
-21641784 216 15626236688647975257
-21859007 373 16371270157407381175
-22061861 79 9007059067340942137
-22122407 14 18060429026929456009
-2215653 11 11095887081334487936
-23559900 14 18041287577847069222
-23569914 2 17689382284266337449
-2916195 48 18411699889997001793
-29717793 49 9511461121541327519
-312425 54 18114185194763268665
-3178227 256 18336540539825231666
-3383291 50 16951140581469045395
-34797466 226 17775012271564141031
-3663271 9 18411422787434070995
-4058900 60 16558486201213187687
-4073 2 18260553367499924171
-4340502 62 18260264162061855458
-5104073 3 18042115471104901753
-6438161 24 10735887131968645452
-6697151 62 17686873061065419918
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-473.1
-17.83
-2.38
-1.27
-13.84
-0.95
--0.36
--7.81
-5.2
--3.9
-0.85
--0.47
--0.16
-0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1026.735
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990288.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990288.sdf
deleted file mode 100644
index 10bb07173ca87a2effea31526397bb27225644e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990288.sdf
+++ /dev/null
@@ -1,470 +0,0 @@
-49830403
-  -OEChem-10052120443D
-
- 48 52  0     1  0  0  0  0  0999 V2000
-    6.5401    2.0156   -0.7491 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2379   -4.1627   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1363   -2.0134    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2327    2.6086   -0.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1239   -2.6379   -0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6682    0.8788    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6434    2.7958    1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8763   -0.8813    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1077   -1.2894   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8521    1.9504   -1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3886    0.3916    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9129   -3.0098   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7651    0.8472   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2514   -0.4366   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1072   -2.5130    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1268    2.0678    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5730    2.9867   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9764    1.0393    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0432   -3.8110    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4364    0.9853    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9353   -0.3076   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1751    0.6807   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4387   -0.7253    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4128    2.2498    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2781   -0.0314    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7771   -1.3243   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2860    1.5090   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5496    0.1030    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4484   -1.1861    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4733    1.2202   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0766    1.5089   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6016    3.4849    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9169   -1.9318    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3707    3.4884   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8773    3.7582   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0299    2.5190   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8223    0.6369    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7683   -4.6009    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3415    1.8793    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4184   -0.4272   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2621    0.9202   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5148   -1.5911    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8063    2.8315    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8042    0.0776    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9094   -2.2237   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2275    2.3780   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4741   -0.1211    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1041   -1.9775    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 11  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 18  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830403
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-108
-16
-96
-70
-24
-31
-106
-103
-152
-27
-53
-126
-183
-7
-144
-62
-179
-143
-30
-61
-171
-168
-172
-112
-41
-23
-40
-3
-131
-17
-129
-163
-89
-90
-114
-137
-185
-78
-44
-188
-142
-35
-95
-52
-26
-105
-189
-20
-94
-166
-11
-91
-130
-113
-194
-141
-155
-28
-111
-156
-157
-79
-6
-57
-176
-134
-102
-139
-55
-164
-87
-104
-146
-132
-51
-19
-107
-178
-192
-159
-121
-92
-169
-116
-154
-148
-127
-174
-59
-49
-48
-14
-46
-133
-86
-38
-39
-167
-22
-100
-190
-9
-54
-151
-88
-115
-73
-45
-56
-162
-69
-184
-161
-149
-170
-117
-84
-193
-68
-83
-74
-15
-109
-71
-77
-66
-42
-119
-82
-118
-64
-85
-67
-65
-136
-175
-80
-34
-98
-150
-145
-13
-128
-177
-75
-101
-123
-120
-138
-158
-12
-110
-2
-173
-4
-10
-58
-125
-191
-122
-153
-81
-99
-21
-33
-147
-63
-135
-160
-76
-182
-60
-47
-32
-140
-37
-43
-124
-187
-36
-97
-5
-165
-186
-8
-180
-50
-72
-25
-18
-181
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 0.51
-11 0.36
-12 0.25
-13 -0.14
-14 0.05
-15 -0.18
-16 0.72
-18 -0.15
-19 -0.07
-2 -0.14
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.33
-30 0.19
-32 0.4
-33 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-6 -0.62
-7 -0.62
-8 -0.2
-9 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 donor
-1 6 acceptor
-3 3 5 12 cation
-4 4 6 7 16 cation
-5 2 3 12 15 19 rings
-5 3 5 8 9 12 rings
-6 13 20 21 25 26 29 rings
-6 14 22 23 27 28 30 rings
-6 6 7 11 16 18 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.4527
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.049
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18335985289724577594
-10675989 125 17253696189270520925
-11370993 70 18262234422110044524
-11582403 64 17458620056724561328
-12035758 1 18199459029577110538
-12166972 35 18335704914998206860
-12553582 1 17844513419473660425
-12788726 201 18202287991797018528
-13402501 40 18410856603244025819
-13726171 33 18261394408270425665
-13911987 19 18411989065349154576
-14765038 42 18130525058491050563
-14767858 380 18341891930597513356
-14787075 74 18342737420574019831
-14790565 3 18341621403603554329
-14932702 115 17980780538137428932
-15420108 30 16901305968284970010
-15537594 2 18060138726438113735
-15775530 1 17624685053054883386
-17349148 13 18262801761730993394
-173720 79 18114449133377973082
-17909252 39 17202215006074109870
-19319366 153 18339638924389082927
-20587220 17 17694259619715766545
-20642791 105 18336819901355934866
-20764821 26 18122061180888637327
-22393880 68 18119535331954330222
-23558518 356 17840603495658429162
-23559900 14 17977655412199558514
-3493558 16 17025731539420900278
-3737641 26 18200603484286158727
-4258327 124 17751379472170139604
-4409770 3 18337959012128934458
-469060 322 18335999596682802881
-484989 97 18340212985406775866
-5171179 24 17555447688861768066
-5486654 2 18413112774690424125
-6669772 16 17986370386818252960
-77296 10 16732701636352831570
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.34
-11.84
-4.17
-1.56
-4.63
-2.85
--0.27
--4.14
-3.76
--1.1
-0.11
--0.6
--1.34
-0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1300.198
-
-> <PUBCHEM_SHAPE_VOLUME>
-307.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990346.sdf
deleted file mode 100644
index f5598aacea841998db355732cf385e32bc494bbe..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990346.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-49830785
-  -OEChem-10052120443D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    5.4903    0.4259   -0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4505    1.1535   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6275    2.2154   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2469    2.3632    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4517    0.2521    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5103   -0.7906    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8077   -0.0548   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9041   -0.5038    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4122    1.6631    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9751   -2.1117    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2922   -1.3646   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3428   -2.3918   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5873   -0.3648   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5879   -0.3653    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9543   -0.0878   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9550   -0.0884    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6381    0.0505   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2717   -2.9421    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3548   -1.5801   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4487    1.3228   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6771   -3.4263   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0691   -0.4689   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0702   -0.4698    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4717    0.0177   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4729    0.0167    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6772    1.9503    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2478    3.3788    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830785
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.11
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.11
-18 0.15
-19 0.15
-2 0.3
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-27 0.4
-3 -0.71
-4 -0.88
-7 -0.15
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 donor
-1 4 donor
-3 3 4 9 cation
-5 2 3 5 7 9 rings
-6 5 6 7 10 11 12 rings
-6 8 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.0111
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.611
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10493431 412 18198353870737610065
-10498660 4 18410291372061583484
-10608611 8 18273210911188533560
-10646746 165 18412261736164861992
-10989021 7 18124032592468349587
-11132069 177 18410858741583584717
-11315181 36 17968375745410941942
-12107183 9 17830162512362058370
-12173636 292 18338516318368325829
-12236239 1 17676485060042038906
-12670546 56 18335690647026847562
-13140716 1 18194409016263914507
-13214271 11 18272649064767426892
-13538477 17 18187359926405179074
-13583140 156 17845068767593814330
-13764800 53 18339086999331243697
-13965767 371 17465387417402064740
-14614273 12 18188204287301029677
-15219456 202 17917715677882835358
-15669948 3 18408878551111954563
-15775835 57 18187085005601374648
-16752209 62 18335972138835514383
-16945 1 18410575110929034179
-17357779 13 17986372577114072999
-18186145 218 17917442964491604822
-19049666 15 17916876690233665398
-19868273 325 18409167748655803447
-200 152 15936402377191965770
-20510252 161 18342742896862940385
-20645477 56 18412268311110952200
-21267235 1 18335710493343007810
-22094290 60 18412547643305267962
-22802520 49 17987250931800604998
-2297311 6 18341062903552476718
-2334 1 17834113426696789779
-23402539 116 18341043094746647790
-23419403 2 17686863479129805405
-23493267 7 18343581815850915618
-23557571 272 18272096023772964596
-23559900 14 18272092635466079838
-2748010 2 18122897900969063455
-474 4 17097220652394514836
-5104073 3 18410855439307674842
-573450 72 18261663823273777066
-7097593 13 17826773872922439010
-77492 1 17676205775440620386
-81228 2 18411708707380302747
-9709674 26 18342746191362007950
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-340.85
-7.78
-2.12
-0.96
-8.3
-0.43
-0
-0.48
-0
--2.66
-0
-0.81
--0.11
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-749.927
-
-> <PUBCHEM_SHAPE_VOLUME>
-190.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990415.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990415.sdf
deleted file mode 100644
index 34a0f84511b9a9296c28ae5e435d91e43667d484..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990415.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-49830924
-  -OEChem-10052115193D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-    2.9521    2.1458   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2620    2.6588   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3540    1.4523   -0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3514    0.4191   -0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0634    2.4272   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8474   -1.8954    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1186    0.4716   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0149    1.5228   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0399   -0.9607    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6422   -0.8230    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1448    1.0930   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8475    0.2038    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6329   -2.2329    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2280    0.0350    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0178   -2.3673    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8161   -1.2316    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6545    0.9560   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7625   -0.0344   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9926    0.3138    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5736   -1.3121   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9935   -0.6442    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6381   -2.1974   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9870   -1.6890    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5832    3.6185   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0183   -3.1304    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2471   -0.5897    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8800    0.9070    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4704   -3.3535    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8979   -1.3261    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1812    1.2974    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6521   -1.6365   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9709   -0.4232    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5452   -3.2035   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 21  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 23  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830924
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-7
-6
-8
-3
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 -0.15
-11 0.35
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.54
-18 0.09
-19 -0.15
-2 0.3
-20 -0.15
-21 0.16
-22 0.16
-23 0.15
-24 0.27
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.49
-5 -0.71
-6 -0.62
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 6 acceptor
-3 2 3 8 cation
-5 2 5 7 8 11 rings
-6 3 7 8 9 10 12 rings
-6 6 18 19 20 21 22 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-31
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6333
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.815
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11455893585649067935
-10622 236 17485065729608591391
-10693767 8 17839444933322626487
-10835480 77 18411408527447134100
-11524674 6 16917348138691042103
-12236239 1 17822010908424582732
-12516196 113 18272931643677378496
-12760667 363 18341891896665101039
-13288520 33 18409448090093541757
-13402501 40 18413108359691540230
-13533116 47 18342176721209920016
-13551218 46 18342178873342203439
-13685833 64 18408606985015101587
-13862211 1 18411980299837770759
-14251751 18 18411699881095876234
-14341114 176 18341617001467414022
-14528608 73 8358260328080273483
-14790565 3 17331403069688422577
-14866123 147 18197222456119016225
-15042514 8 18411140195513181433
-15196674 1 18410575106143203173
-15352361 1 18410575089158603734
-15927050 60 17551511476596274556
-17492 89 18339923710880426670
-17857418 61 18410573993831335854
-1813 80 17676205783983134852
-19141452 34 18273214227040670023
-193927 3 18187655720718445714
-1979834 28 17561092401444742886
-20374829 77 18408039615213064051
-20403669 9 18413395323504313854
-21267235 1 18408891741177884787
-21279426 13 18335133185993988981
-21623969 137 17775286045649068494
-22950370 63 18410016576027815909
-23198884 109 14996001025943039599
-23402539 116 18410851062445673773
-23424784 1240 18200323117363940894
-23522609 53 18121815852046362684
-23559900 14 18410566318772549665
-3004659 81 18113899381642715710
-314194 84 18197499730258644519
-335352 9 18410011040558718325
-3421961 26 18341611585361114936
-4073 2 18115029722424741898
-4214541 1 18410575054725174729
-4325135 7 18261114097819896852
-463206 1 18337673147326609459
-465052 167 18343588451633468734
-5104073 3 18201152157873420248
-559249 180 18335699417191712779
-5718773 13 18268707398104918823
-59682541 35 18200863055615060114
-59755656 215 18334290925284820991
-6138700 20 18408040698035861827
-67856867 119 18261677086133183420
-7970288 3 18267018534800642039
-9709674 26 18262523705305806554
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.98
-14.79
-2.68
-0.65
-6.89
-0.21
-0.01
--9.73
-1.17
--0.42
--0.16
-0.22
--0.07
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-955.608
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990482.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990482.sdf
deleted file mode 100644
index f61ff62e28c377cd2b6abbd7e0e66ada50ce13b9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990482.sdf
+++ /dev/null
@@ -1,236 +0,0 @@
-9905711
-  -OEChem-10052120443D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -4.1056   -2.1347   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3417    1.5823    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1114   -0.5883   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8660   -2.6276   -0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0087   -0.4596   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0267    1.4939    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2846    0.1292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8426    0.3132    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6172   -0.3152   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0304    2.4610    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2613    0.0500    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6414    0.6379    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3509    2.0009    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9293   -1.7294   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7550   -1.1400    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1384    0.9858   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1247   -1.3450    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4911    0.6857   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8727    2.4402    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8025    3.5183    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6856    0.3345    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1660    2.7190    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1057   -1.8959    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8064    1.9245   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5610   -2.2566    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2173    1.3806   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8905   -2.3532   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0442   -3.6239   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9905711
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 -0.15
-14 0.54
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.27
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.57
-4 -0.8
-5 -0.62
-6 -0.15
-7 0.23
-8 0.13
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 5 acceptor
-3 2 3 8 cation
-5 2 3 6 7 8 rings
-6 5 11 15 16 17 18 rings
-6 6 7 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0097262F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.1467
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.703
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18335135375731146418
-10616163 171 18411702079998182838
-11046707 91 18342175596023336331
-12107183 9 17759236293897453034
-12173636 292 18339356345125638357
-12236239 1 17967817123861642264
-12403814 3 17895196550212041941
-12500047 106 18340199683323334752
-12553582 1 18196363934679086887
-12757275 245 18411138043364781327
-13140716 1 18342461478011338273
-13167823 11 18334295353575106898
-13760787 19 18334861584846437132
-14508225 48 18338784728550725749
-14790565 3 18124602972747829217
-14965852 173 18410854360621997209
-15042514 8 18410017628769427403
-15196674 1 18410011035667651658
-15442244 35 18335983078090434304
-15669948 3 18411976957741128735
-16752209 62 18340471318814910779
-16945 1 18341334405588914473
-17492 89 18409168792476229650
-17804303 29 18271807942841309609
-18186145 218 16153429458713757264
-19050596 39 18408039594181287344
-19422 9 18334858316265542070
-200 152 18334573576897525638
-20281475 54 18335414647769344850
-20510252 161 18272374161285838473
-21267235 1 18409176531684958914
-21634736 98 18263363766601718380
-221490 88 18336833112253318160
-23175994 123 16845575309416173296
-23366157 5 18043527424756557656
-23402539 116 18411412903944091964
-23402655 69 18260551087383576732
-23557571 272 18201167610917889308
-23559900 14 18128539254655608198
-2748010 2 18125426751906578493
-4214541 1 18410292480405537436
-474 4 17386580179732827564
-5104073 3 18411416207327902592
-559249 180 18190454966054735210
-57096353 35 18188216497893006788
-573450 72 18335412435803087448
-58051976 100 18408605833805370420
-633830 44 16588314843330626964
-67856867 119 18261670472131376028
-69090 78 18335983051946318073
-77779 3 18410013217558465324
-8809292 202 18410856577083448499
-9709674 26 18271811159798422190
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-344.64
-9.02
-2.45
-0.66
-7.11
-0.5
-0
-1.52
-0.27
--2.71
-0.01
-0.2
--0.01
--0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-773.861
-
-> <PUBCHEM_SHAPE_VOLUME>
-182.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990496.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990496.sdf
deleted file mode 100644
index 07bca58234a1684557e9d1230ed165a4e3b796e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990496.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-49831009
-  -OEChem-10052120443D
-
- 62 66  0     1  0  0  0  0  0999 V2000
-   -0.5742    2.3236   -1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1959   -0.4580   -1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3147    0.9900   -1.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9285   -2.8492   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0796   -1.1499   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4866   -4.1354    1.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3115   -1.5163   -0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.7912   -1.6719   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7250   -0.8680    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8420   -0.2276   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8916    0.2033   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2451    0.5500    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2698   -0.9224   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3463    0.4181   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0497    1.2802   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8732    1.0044    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2559    1.2144    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0365   -2.0340    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1923    0.0344   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1162    0.8243   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2019    1.9976   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0360    1.6182    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0106    0.7920    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5685    0.2356   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8036    1.8031    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4988    1.0342   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5925    2.9285    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5669    2.1022    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5556   -3.0410   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2415   -2.0765    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3579    3.1705    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1797    2.0042    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0257    1.6205    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2668   -4.0601   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9667   -3.1390    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7203   -0.9267   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3549   -2.0130    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5736   -2.4468   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8207   -0.8734    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3680   -1.4793    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8025    0.2236   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9421   -2.7598   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7340   -3.2819   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2050    1.3031    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7962   -0.4230   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6903    1.5715   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6628    2.9009   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9674    2.2666   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9983    1.4423    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3862   -0.0296    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2109   -0.0721   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1613    2.1106    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1789    0.7420   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2076    3.7603    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6053    2.2903    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4155   -3.0421   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8513   -1.3095    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0118    4.1905    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5905    2.4605    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0969    1.7773    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6924   -4.8692   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1545   -3.2184    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 42  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 34  2  0  0  0  0
-  6 35  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 22  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 29  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 45  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 35  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831009
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-43
-55
-61
-69
-57
-22
-49
-30
-58
-68
-39
-34
-45
-24
-65
-51
-32
-76
-47
-66
-41
-74
-27
-17
-71
-75
-23
-18
-78
-50
-36
-67
-31
-56
-26
-70
-64
-72
-59
-62
-38
-29
-28
-46
-33
-35
-8
-16
-25
-14
-20
-44
-4
-77
-37
-2
-53
-42
-40
-21
-63
-48
-6
-10
-60
-3
-73
-52
-19
-12
-9
-11
-13
-5
-54
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.57
-10 0.56
-11 -0.01
-12 -0.14
-13 0.14
-14 0.03
-15 0.62
-16 -0.15
-18 0.03
-19 -0.15
-2 -0.82
-21 0.3
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.42
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.16
-35 0.16
-4 -0.99
-41 0.4
-42 0.36
-43 0.36
-44 0.15
-45 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-7 0.27
-8 0.37
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 4 cation
-1 4 donor
-1 6 acceptor
-6 12 22 23 27 28 31 rings
-6 14 16 17 19 20 24 rings
-6 17 20 25 26 32 33 rings
-6 3 5 10 11 13 15 rings
-6 6 18 29 30 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.1751
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.774
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17895198869731876131
-10692045 39 18341335500277794513
-10816530 23 18200305641083627330
-11007060 377 18261380170817225799
-11370993 144 18341893009124719896
-11456790 92 18271241595964461754
-11578080 2 18270688683069860426
-12128747 34 18271240620743114912
-12422481 6 18115326560705387027
-12633257 1 18264182817382206120
-12925494 130 18200587133198080888
-131258 38 13845099513407334681
-13140716 1 18187651361590326126
-13540713 5 17679314219197395638
-13583140 156 17845088661618175538
-13692114 37 18410859889173945595
-15183329 4 16343702140344171105
-15361156 5 18336263531366127894
-15840311 113 18130791101677192133
-16112460 7 18411983550495050065
-19301679 30 17755312506097316331
-21033648 29 18200302351449629282
-21859007 373 17823120251512672733
-22122407 14 17489306438329026232
-22223350 30 18334868250393321555
-23559900 14 18334297578769054502
-23569943 247 18049718512412901523
-244849 19 17773901820048156855
-25147074 1 17678182808942516132
-3117164 225 18262520406702572320
-3178227 256 17823434725054770845
-3633792 109 18339343194726997901
-394071 54 18187359961372254748
-4015057 19 18201704176871269862
-404807 14 16122492272278584846
-4073 2 18339921627799753954
-5104073 3 18263070158928069834
-57527293 21 17968926605131898792
-6086070 43 17703515484422867700
-6679774 75 17168156627959330027
-9981440 41 17774724268110475029
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-689.51
-16.27
-4.25
-2.02
-1.37
-3.54
--0.05
--9.68
--5.19
-0.37
--1.75
--0.58
--0.53
-1.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1520.729
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990583.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990583.sdf
deleted file mode 100644
index 63149afc7fc29d592735ffb6993bfccc580b5415..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990583.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-44520205
-  -OEChem-10052120443D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -0.1723   -1.5070    9.9972 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7160   -1.2879   -3.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3271    1.3218    4.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0102    0.9430   -7.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1264    0.7171   -2.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3035    0.7110   -8.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7036   -1.5753   -7.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2590   -0.6750    2.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4927   -2.4069   -5.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1399   -0.6120    5.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0489   -0.0199   -6.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3050    0.5669   -4.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5664    1.9343   -5.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3638    2.1392   -6.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3934   -0.0808   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4225   -1.3651   -6.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1587    0.3647   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2253   -0.3280    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4921   -0.9358   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1416    1.3187   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5254   -1.2822    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1082    0.9725    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6308   -0.5257   -8.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0100    0.1378    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0357   -0.1798    6.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1586   -1.0740    7.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4017    1.1400    6.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0132   -0.6484    8.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5735    1.5655    8.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3790    0.6714    9.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8761    2.6981   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4561    3.0305   -7.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1358    1.6854   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7360   -1.7279   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4026    2.3355   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7868   -2.2992    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3527    1.7669    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8816   -0.7813   -9.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5104   -1.6405    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7546   -3.3348   -5.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3525   -2.2965   -4.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4073   -1.5869    5.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4440   -2.1051    7.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5703    1.8914    6.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8585    2.5930    8.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5128    1.0024   10.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 16  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44520205
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-21
-41
-51
-22
-66
-50
-12
-33
-63
-83
-23
-62
-17
-6
-30
-80
-31
-18
-93
-86
-92
-27
-4
-40
-56
-43
-19
-75
-67
-68
-60
-52
-3
-61
-34
-79
-11
-65
-76
-85
-15
-64
-20
-37
-73
-29
-59
-72
-2
-88
-35
-91
-55
-5
-78
-32
-77
-14
-8
-26
-45
-38
-46
-36
-57
-16
-74
-39
-89
-71
-7
-53
-24
-49
-94
-28
-13
-25
-54
-58
-47
-82
-69
-90
-81
-70
-9
-87
-10
-44
-48
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.19
-10 -0.55
-11 -0.24
-12 -0.09
-13 -0.15
-14 -0.3
-15 0.72
-16 0.58
-17 0.12
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.6
-24 0.69
-25 0.12
-26 -0.15
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.06
-39 0.37
-4 0.51
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.55
-6 -0.65
-7 -0.66
-8 -0.55
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 8 donor
-1 9 donor
-3 6 7 23 cation
-3 7 9 16 cation
-5 4 11 12 13 14 rings
-6 17 18 19 20 21 22 rings
-6 25 26 27 28 29 30 rings
-6 4 6 7 11 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02A7530D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.0894
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 15462028925885290953
-10076449 9 13817113746739695749
-10299344 5 15671442013564290401
-11135609 127 15740405637943898584
-11315181 36 15816403842947665893
-12082328 90 15535211509502826804
-12089408 11 15817529747012325081
-12522641 33 15744908077771926946
-12592606 108 15672849431397763777
-13885169 127 15746878441210124845
-14118638 360 14394989527189200954
-14251764 18 15668909812568570201
-14251764 46 15742656265040794701
-14937079 2 15880586679079310416
-15183329 4 15378146110287159135
-15247644 1 14607489937121104418
-15328684 2 15170130597078482721
-15419008 47 14246911678634362457
-15461852 350 15676230494167205814
-15510794 2 15537750324964721658
-15840311 113 15737875558867185440
-15849732 13 15462591012851082352
-16120349 18 15666940583096378904
-1754911 235 15451891476095798720
-18681886 176 15314247060120867653
-21150785 3 15676792331629027911
-21315763 28 15673413493779525089
-21360443 120 15305808115231584143
-21792934 111 15385459078214839833
-21792961 116 12843494507868392864
-232437 2 15745471053436389138
-24771293 8 15959396378223132520
-249057 3 14285207216787491618
-335352 9 15812745729075570608
-335507 130 15390817114387937862
-33684 2 15672849401343249273
-395649 100 15666659133863338007
-4073 2 15809653868346183387
-4325135 7 15670597584508048302
-4339292 15 14242120032534998318
-54039377 194 15670035815618562774
-5758199 1 15449082181074496691
-59521660 218 13424163121959246379
-6009941 240 14791856712237938155
-636775 8 15669191369208469254
-67123 10 15744625533273537672
-9663363 56 13314689735042042743
-99344 41 15817528647611921810
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-563.51
-34.85
-1.84
-0.72
-34.62
-0.03
--0.01
--1.86
--5.31
--1.76
--0.03
--0.29
--0.02
--1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1244.445
-
-> <PUBCHEM_SHAPE_VOLUME>
-300
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990590.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990590.sdf
deleted file mode 100644
index 4d3996f4b9e5863546b8c8aeba5e321db5253039..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990590.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-136027070
-  -OEChem-10052115193D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    6.8866    2.3867   -0.4500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0809    2.0307    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0551   -1.0988   -1.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8022    0.7632   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2615   -0.5904   -2.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6626   -0.0452   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6477   -0.7988   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3828   -1.2626   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6292    0.0561   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8666    0.5755    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7635   -0.4842   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9868   -0.9340    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0026    1.2668    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3059   -2.4907    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8060    0.4357    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0553    1.3911    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1762   -0.1271    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0637   -2.1622    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9174   -2.9405    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4248   -0.7399   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0749    1.2630    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5720    0.0374   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2220    2.0405   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4706    1.4277   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5632   -1.6440   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6778    0.4543   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4713    0.8102   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2083    1.7600    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1907   -3.1084    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8592    0.8713    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6509   -0.6134    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0845    0.9595    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9871   -2.5393    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9752   -3.8935    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5496   -1.8193   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1288    1.7859    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5379   -0.4534   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1294    3.1231   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027070
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-3
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.09
-11 -0.15
-13 -0.14
-14 -0.15
-15 0.14
-16 0.62
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.18
-25 0.27
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 0.3
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.49
-5 -0.71
-6 -0.05
-7 -0.2
-8 0.05
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-5 3 5 6 7 9 rings
-6 17 20 21 22 23 24 rings
-6 4 6 9 10 13 16 rings
-6 8 11 12 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BBE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.5044
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.638
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16081089311994747564
-10319926 262 14924213873126747514
-10871710 139 18201444636256299233
-10906281 52 18338527438861600788
-11640471 11 18201158758916452131
-12236239 1 18201434749167165207
-12390115 104 18261684778187202758
-12403259 118 16226045626107162718
-12788726 201 17488746649582363297
-12892183 10 14924210600219262618
-13544653 18 10807941479000520330
-13583140 156 15285902728477872270
-13631057 29 18266171919832717687
-13947920 75 17275389793972049168
-13994607 96 18271538579819995555
-14840074 17 18271531914237090865
-14848178 96 18337948017286859280
-15064981 113 16772961290066287340
-15183329 4 17703801293190385548
-15188451 53 12035448358882226213
-15342168 16 18335704927218113183
-15475509 35 15503212259844631578
-15575132 122 18129947759026279225
-17780758 139 12468622950640062308
-17870717 6 15195569017634625165
-1813 80 17550667716843384446
-19784866 34 18407758140426426450
-204376 136 18259703415115537410
-20511986 3 18130774647077180352
-20642791 239 17918269862056043121
-21033648 144 18260539048358287270
-21033648 29 17022893519546929022
-21033650 10 14764085418904765250
-21120745 212 16597068317403159662
-21756936 100 18341897436735166930
-22122407 14 18193567662135614513
-23559900 14 15769478894202894851
-23845131 108 18113340808077243491
-2838139 119 18272087210511045120
-3472631 163 18201721747292672213
-34797466 226 15625934404560138816
-350125 39 18044664340926960322
-38570 142 18341346508590171614
-4340502 62 18187660059421554515
-474 4 18410854339231712786
-5104073 3 17895747534982156394
-5718773 13 10591498174488509908
-57724786 102 18113339721919424148
-59755656 520 18408887351610941318
-6034566 193 17970080047962657428
-633830 44 18411980256629771598
-6371380 46 12545978962474253290
-7288768 16 18113623399481050715
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-474.97
-14.03
-2.6
-1.46
-8.31
-0.85
-0.1
--13.13
-1.3
-1.62
--0.62
--2.11
-0.12
--1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1058.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-255
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990635.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990635.sdf
deleted file mode 100644
index 301798687032e21bea3af8c79bbd6ffd7411ce9a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990635.sdf
+++ /dev/null
@@ -1,416 +0,0 @@
-21979999
-  -OEChem-10052115193D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-   -8.8664   -0.5463   -0.1805 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0777   -0.5079   -1.4356 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5560   -2.2946   -0.2258 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8577   -0.3940    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6913   -0.5412   -0.1428 N   0  0  2  0  0  0  0  0  0  0  0  0
-    2.5772    1.5132   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4172   -1.2376    0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
-    8.8805   -0.9626    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3997    0.7295   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8635    0.3288   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2806   -0.3299    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1212   -2.7309    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4953    0.0214   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0381    0.2642   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9691   -0.6014   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8122    0.1499   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2212    1.4732   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5481   -0.1700   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3346    2.4967    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4463    0.8436    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0095    2.1556    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8458    0.5230    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6149    1.2603    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4250   -0.5231   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9629    0.9516    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7729   -0.8319   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5419   -0.0945    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5765   -0.9452   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1967   -0.7821    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4905   -0.8561    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3181   -1.7675   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1708    1.4388    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1794    1.2094   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2707    0.1426   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4700    1.1104    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1426    0.4367    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8383   -1.2473    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0927   -2.9280    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7862   -3.2229    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2712   -3.2089    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9043    0.9175   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5739   -0.7945   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0129   -1.6619   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1471    2.3461   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8470   -1.2076   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6729    3.5197    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6910    2.9678    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2013    2.0619    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8727   -1.1096   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5558    1.5248    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1760   -1.6738   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21979999
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-108
-68
-4
-63
-90
-82
-25
-74
-71
-86
-114
-54
-19
-45
-79
-42
-34
-49
-55
-100
-8
-75
-72
-53
-78
-116
-56
-97
-38
-20
-66
-48
-85
-110
-77
-43
-119
-39
-103
-18
-21
-109
-23
-62
-6
-27
-87
-105
-46
-16
-81
-67
-13
-51
-17
-106
-84
-113
-125
-115
-123
-121
-94
-41
-52
-60
-47
-91
-11
-65
-120
-2
-28
-96
-76
-1
-50
-9
-99
-118
-40
-117
-37
-59
-89
-70
-14
-104
-22
-31
-36
-111
-73
-95
-44
-64
-61
-24
-69
-10
-7
-112
-88
-122
-12
-93
-80
-15
-26
-30
-92
-102
-107
-58
-33
-5
-35
-124
-57
-98
-32
-29
-101
-83
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.34
-11 0.27
-13 0.18
-14 -0.33
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-21 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 1.3
-3 -0.34
-4 -0.36
-43 0.15
-44 0.27
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-6 0.03
-7 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-5 5 7 8 9 10 rings
-5 6 14 15 16 17 rings
-6 16 17 18 19 20 21 rings
-6 22 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-014F635F00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.8657
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.689
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12463572876738473141
-10165383 225 9439405722168475256
-10299344 5 18412546505571230530
-10391435 84 17676772071716657720
-106641 1 16845291652712003292
-10670039 82 15647044955205254365
-11135609 127 10954040195460834094
-11135609 99 18200030789236611719
-11211813 128 17917716782121778518
-11297750 10 18409156723455039324
-11315181 36 18202005426283820873
-12643181 29 18041001773828206515
-13540713 4 12398024447561874300
-13668630 136 16805329885784489322
-13862211 1 18409733953983594397
-13885169 127 17530962449737899637
-13914758 101 16732981986248940596
-14150022 121 16773805748765119729
-14251764 18 18413392038339258516
-14251764 46 18410576188474968239
-14394314 77 18338240345039486857
-14849402 71 17703506709852948200
-15198563 99 15864346892610651166
-15392192 104 17632579358218200166
-15510794 2 16153433878087392584
-15690457 1 18334856113337917338
-15706992 2 12751237047362115650
-15728490 51 17703789236352269326
-16120349 18 18041000691860451356
-1768 124 18339361869229294054
-18335252 98 16988850462588049374
-18603816 31 18271238430953885791
-190975 80 18272089383911767570
-2026 5 17749385910869348010
-20505436 4 10519985937484995676
-21095123 293 10159704594619602715
-21130935 74 17631463267341564622
-21267235 1 18342181076264638005
-21585482 111 9510921257797725987
-21792934 111 18272364282661266689
-21792961 116 16877660141352539465
-22224240 67 16559030489206439454
-23389318 12 18114188549433569436
-23522609 53 18048351965752201796
-23559900 14 17168718547574331908
-249057 25 18262817210497151500
-249057 3 14996289136243373750
-3383291 50 18272939357961719543
-3633792 109 16732701632374666852
-3711267 37 8286201681844852614
-397830 11 15338258186801378006
-4112364 45 13973671871900351904
-4340502 62 14979962462640103828
-5219985 9 18412826893220400620
-5758199 1 10303814271903699533
-59682541 35 17703787037935492986
-5969126 39 18113897139491251829
-6126387 218 18341331115913108169
-6201320 82 12469450836760167719
-9689198 14 12535627176478430054
-9953998 17 15051730906974148783
-9962374 69 17988354983788821263
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.57
-29.01
-1.94
-1.03
-11.01
-0.02
--0.08
-16.45
--2.67
-0.53
--0.35
--0.26
-0.06
--2.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1175.477
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990821.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990821.sdf
deleted file mode 100644
index a6cd7c5118c0ab953ca80d644aeb93ceef4dc16d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990821.sdf
+++ /dev/null
@@ -1,543 +0,0 @@
-49830848
-  -OEChem-10052120443D
-
- 61 64  0     0  0  0  0  0  0999 V2000
-    2.8941    0.7899   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0353    3.6623    1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0562    4.5353    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5127    1.2423    0.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5285    1.8265   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7763    0.4738   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6801    2.6102   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0275    0.1321   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6137    2.2714    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6468    2.7459    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5946   -1.1358   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0541   -0.4954   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1836    1.4021    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8913   -1.4496    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8599   -2.0809   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6092   -1.7679   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8349    3.5586    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0567   -1.2376   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9211   -0.0510    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9674   -1.9731    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0268   -0.2063   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0627   -1.0657   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2983   -1.5491   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8511   -0.7552    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0140   -0.6784   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8869   -1.6146    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2090   -2.2846    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9927   -1.7698    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3744   -2.0727    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0973    0.5531   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2576   -1.2489   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8130   -2.3671    2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2055    2.1626   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3922    3.6125   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4859    3.3755    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1627    3.2526    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4041    1.2903    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9207   -0.2709   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3765    0.7452    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8460    1.6125    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2594   -3.0806   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0568   -2.5191   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0695   -2.1449    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2168   -1.3906   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9924   -0.6784    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0173   -0.5883   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4388   -1.3310   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5748    0.3244   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2684   -2.6921    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7991   -2.4393    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3411   -2.3152    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9562    1.2325   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2093    1.1650   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1863   -0.1354   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9839   -1.9397   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7743   -0.2960   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9647   -1.6662   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1597    4.5546    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4163   -3.2806    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7837   -2.6724    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1768   -1.7427    3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 58  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6  8  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 27  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830848
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-116
-5
-108
-213
-208
-250
-222
-21
-163
-164
-129
-80
-62
-86
-110
-117
-237
-218
-165
-141
-236
-30
-198
-52
-27
-41
-152
-197
-168
-53
-191
-38
-105
-145
-227
-121
-114
-71
-134
-229
-235
-160
-81
-156
-173
-167
-33
-93
-228
-220
-183
-175
-202
-128
-190
-226
-221
-199
-101
-45
-72
-29
-159
-88
-124
-189
-3
-123
-136
-231
-112
-99
-113
-214
-50
-31
-204
-184
-203
-170
-146
-24
-149
-46
-205
-162
-188
-201
-103
-76
-244
-217
-94
-77
-100
-182
-119
-43
-106
-140
-127
-111
-61
-216
-206
-85
-37
-240
-200
-150
-192
-224
-154
-223
-131
-178
-10
-64
-120
-96
-28
-233
-82
-211
-97
-125
-151
-9
-161
-126
-16
-92
-84
-143
-187
-69
-207
-22
-1
-19
-47
-210
-63
-65
-35
-7
-139
-79
-238
-243
-12
-179
-144
-249
-26
-142
-242
-185
-57
-148
-186
-158
-248
-34
-55
-67
-180
-14
-95
-49
-196
-195
-172
-36
-15
-11
-230
-8
-212
-245
-118
-153
-73
-83
-209
-246
-40
-51
-2
-234
-232
-13
-194
-23
-133
-25
-166
-6
-215
-135
-171
-18
-225
-239
-147
-87
-59
-181
-32
-219
-78
-109
-60
-68
-58
-39
-89
-54
-137
-115
-247
-104
-98
-193
-155
-176
-102
-17
-70
-174
-91
-177
-130
-132
-56
-42
-122
-48
-138
-74
-44
-66
-20
-169
-90
-107
-241
-157
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-12 -0.15
-13 0.28
-15 -0.15
-16 -0.15
-17 0.81
-18 -0.14
-19 0.08
-2 -0.65
-20 -0.15
-21 -0.14
-22 -0.14
-23 -0.15
-24 -0.15
-25 0.14
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.14
-31 0.14
-32 0.14
-37 0.27
-38 0.15
-4 0.03
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 -0.18
-50 0.15
-51 0.15
-58 0.5
-7 0.18
-8 -0.15
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-3 2 3 17 anion
-5 4 5 6 8 9 rings
-6 14 18 20 23 27 29 rings
-6 19 21 22 24 26 28 rings
-6 6 8 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC000000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.0478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17757820139742752275
-10622 236 17751345197977566210
-10928967 22 18336815464444377610
-11456790 92 18340784732218169675
-11578080 2 17058661651597502283
-117089 54 18193844743630442586
-11991303 11 18043807577115443845
-12422481 6 17560812030390210301
-12633257 1 17203046399566491178
-12760667 363 18411135857495511623
-12788726 201 18410298008054827810
-13383661 66 16735263622936356995
-13726171 33 18129965420380309928
-13782708 43 17489583438065709534
-14705955 166 16845014507358051826
-14955137 171 18268434714630337515
-19301679 30 18340776948746112823
-19319366 153 17830743410446414940
-20775530 9 18337099151122867628
-208703 8 18261387798927465482
-21033648 29 16987984004470368656
-21703447 108 18339634650817801240
-23559900 14 17313664988068227503
-2838139 119 13398641515394755875
-345986 75 18412823616228503945
-3886686 26 17616813236631537339
-404807 14 16662878133894751906
-439807 62 17676483943203219474
-44880168 125 17561362851683835022
-497634 4 17676204645769445470
-513202 73 18343028756895966259
-56633871 153 18130507538913872231
-6697151 62 18267566070458615053
-9896288 288 18197783202099807490
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-635.96
-16.48
-4.08
-2.04
-9.5
-4.86
-0.27
--15.55
-1.14
--2.57
-2.26
-0.9
--1.1
--1.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1394.455
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990884.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990884.sdf
deleted file mode 100644
index 65865fe097a72e44fc4a2900212aad608cd8ac20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990884.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-49830900
-  -OEChem-10052120443D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -0.2230    3.2870    0.4151 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0676    1.3110    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4130   -0.2319    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7813    1.3470    0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0817   -0.6445   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0008   -0.4455    1.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8512   -2.4045    1.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0472    0.3688    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4403   -0.8261   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4140    0.5393    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3131    0.4549   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7108    0.1497   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6262   -1.8274   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2411   -1.9601   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3819    1.0440   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9247    0.6265    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1985   -0.6015    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5281   -0.2882    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9288    1.7472   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3500   -0.5427   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5813    2.0417    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0025   -0.2481   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0363    1.8347    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8720   -0.5744    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2373    0.3015   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5060   -3.0168   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3984   -0.4228   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5810    0.0150   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7556   -1.0337    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7949   -2.9095   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2775   -0.5321    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8894    2.3280    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6666    2.5367   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6331   -1.5552   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7130   -1.0526   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7503    2.1554    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2889    2.6263    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5633    1.7321    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6158    0.6418   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7017   -3.5085    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0431   -3.7431   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4613   -2.7245   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4440   -0.6422   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9909    0.1331   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0301   -0.2427    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5930   -0.7634    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4556   -2.7801    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3262   -3.0735    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 45  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830900
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-61
-24
-23
-31
-17
-54
-33
-72
-13
-18
-51
-2
-62
-11
-38
-47
-66
-25
-43
-71
-4
-36
-22
-63
-69
-29
-52
-45
-6
-40
-46
-30
-5
-27
-70
-15
-49
-35
-67
-34
-37
-9
-20
-7
-39
-53
-42
-32
-28
-58
-21
-55
-3
-16
-44
-48
-19
-8
-60
-10
-64
-12
-65
-57
-14
-41
-56
-26
-59
-50
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.14
-13 -0.14
-14 -0.15
-15 0.1
-16 0.56
-17 -0.15
-18 0.1
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.19
-22 -0.15
-23 0.14
-24 0.09
-25 -0.15
-26 0.14
-27 -0.15
-28 -0.15
-29 0.54
-3 -0.57
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.58
-43 0.15
-44 0.15
-45 0.4
-46 0.4
-47 0.37
-48 0.37
-5 -0.57
-6 -0.9
-7 -0.8
-8 0.14
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 16 cation
-5 2 5 8 9 16 rings
-6 11 15 19 20 21 22 rings
-6 12 18 24 25 27 28 rings
-6 8 9 10 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-19
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BF400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.1323
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.865
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17060346231969740257
-10299344 5 17418091031500674254
-10319926 262 14548729638555115287
-12120059 9 18115846611982266539
-12166972 35 17822015311056374596
-12236239 1 17346597495670645749
-12516196 113 18343016709512876396
-12760667 363 18342735191565114605
-13073987 5 18271523109722679288
-13533116 47 18201714055844676936
-13668630 136 18040435490304565962
-13673619 4 17748829652980862189
-13685833 64 18408887338778215170
-13782708 43 17895193367957468267
-14251764 18 17417810668651448268
-14344974 204 18045229482058521619
-14849402 71 17202758349238042128
-14856354 85 15984817181947066701
-15064986 266 18410580548431633380
-15183329 4 17988917881743978518
-15198563 99 17969212352604908708
-15352257 5 18113339708375568323
-15419008 47 17967243204831448861
-15419008 91 17750496499112220492
-15510794 2 18187077360443614655
-15716309 27 18060418006053481317
-1577012 14 17132113563148061596
-17492 89 18056196861621170974
-18335252 98 18335143116053374616
-18643901 69 17458064889969324255
-2026 5 18040151808179714595
-21150785 3 13045946815460880299
-21267235 1 18342741776662550470
-21344244 181 18260834774495980946
-21365058 113 17675929819555434741
-21623969 137 18412267233158972830
-21792961 116 18187920634860321949
-22149856 69 18201444649483728832
-22288116 15 14129351701907527977
-2303208 19 18113335327903791861
-23081809 10 17203321247403435020
-23522609 53 17560255728894027336
-23559900 14 18335974371944318672
-23569943 247 18130218255708060527
-24771750 20 17609787748705187236
-2747138 104 18409172116627111272
-3004659 81 18186514393895691820
-3383291 50 18334575754441378699
-34797466 226 17168151181866717844
-44880568 143 17385438808583717125
-46194498 28 17822003229846439412
-5104073 3 18129657496788613336
-5265222 85 16950572128876312171
-54039377 194 18059577924528042702
-58083652 198 18201991149464746113
-6009941 240 18261954038693869589
-636775 8 18334587811105499238
-6691757 9 15913329126854186111
-9962374 69 18271790359899314678
-999808 66 18334297578584515419
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.87
-24.5
-2.31
-1.34
-8.33
-0.05
--0.15
--13.13
-3.91
-3.34
-0.36
--3.63
--0.26
-2.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1243.43
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990885.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990885.sdf
deleted file mode 100644
index 735d47f5b75d7250f34e6416bd8415e9aa82f5eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990885.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-3086686
-  -OEChem-10052115193D
-
- 56 58  0     0  0  0  0  0  0999 V2000
-    7.8136   -0.0991   -1.5649 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3754    2.2900   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3900   -0.7074    1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5253   -0.9567   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7749    2.2930    0.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0185    0.0451   -0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5971   -1.5489    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1240   -0.6653    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1568    1.5038   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1022    0.7721   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0521    1.2876   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4047   -0.2757   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5859    2.4380    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2331   -1.2957    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6464   -2.0479   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5698    1.3391   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1308    0.0762    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4369    0.9823   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5327   -0.3003   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2456   -0.3338   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7630   -1.2898    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1923    3.4629    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5373   -0.7478    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1209   -0.1765    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1013   -2.3173   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5478    0.1184   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9954   -1.8926    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8045   -0.4790   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0260   -1.4747    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0181    0.1853    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6173   -1.5187    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3503   -1.0934   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8889    0.5823   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4507    2.8479    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3045   -1.4160    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8661   -2.2321    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1888   -1.7833   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1691   -2.9698   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9289    1.5458   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3749   -0.7359   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4287   -1.2831   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6702   -0.4586   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0489   -0.1455   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4556    3.9082    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6259    4.2686    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9854    3.0274    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8468   -0.3422    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3430    0.8017    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1361   -0.1401    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6309   -2.8423   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6405   -1.3939   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1558   -2.9636   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5439   -2.2322    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3894    0.8842   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1645   -2.6591    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0122   -1.9220    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 17 18  2  3  0  0  0
- 17 19  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 54  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 55  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3086686
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-40
-35
-19
-10
-41
-18
-43
-7
-37
-26
-5
-17
-33
-42
-45
-36
-20
-29
-31
-39
-38
-44
-15
-2
-21
-16
-9
-34
-13
-22
-28
-25
-11
-32
-27
-14
-4
-1
-24
-30
-23
-6
-12
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.18
-11 -0.2
-12 0.3
-13 -0.33
-14 0.27
-15 0.27
-16 0.72
-17 -0.01
-18 -0.11
-19 0.03
-2 -0.57
-20 0.18
-21 0.12
-22 0.18
-23 0.62
-26 -0.15
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.57
-34 0.27
-39 0.15
-4 -0.81
-40 0.37
-5 0.03
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-6 -0.73
-7 -0.55
-8 0.27
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-5 5 9 10 11 13 rings
-5 7 17 19 21 23 rings
-6 19 21 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002F195E00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.2721
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.835
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13614240403909531399
-10299344 5 18333735710635616767
-10554248 39 8430321229723373040
-11456790 92 14620514489659983102
-117089 54 18126007066408308702
-11963148 33 18341321219702602790
-12236239 1 18262799554550716204
-12592606 108 18411978101268364855
-12760667 363 18408040719810807115
-13540713 4 18196063678122166281
-13631057 29 18336261262895615864
-13673619 4 18334009510764596429
-13690498 29 18187355515980337741
-14068700 675 18412824694228540601
-14767858 380 17967817145895531150
-14931854 50 17748820800515409523
-15142383 8 13254797915523130626
-15183329 4 16009018476646251967
-15238133 3 13829842565368885184
-15301273 46 17203332191080292989
-17134984 74 16877659080416393034
-18335252 114 10159702365414881946
-18335252 98 18272370863632052934
-19302320 297 11887669632544432299
-20715895 44 8862942801228145278
-21033648 29 15624508187998137920
-21150785 3 15285361734254823679
-21196832 93 17241340182060029411
-21267235 1 18411421713075113732
-21298829 104 8718835301318426775
-21403212 168 11887677242972499772
-21774942 28 11963656799240013574
-23522609 53 18123500339016393501
-23559900 14 17677051377693068533
-23569917 315 17968939679145198506
-25269216 80 18129680616829579036
-2748736 6 9295290547447260051
-2838139 119 11672060831407705843
-312425 54 15913322498553830727
-439807 62 17967249785100452099
-44880568 143 14996281388086060286
-46194498 28 16153426189979914791
-465052 167 18341611537904978111
-484989 97 17604441819953977475
-504843 32 17906170647258257713
-5104073 3 18130781248531774200
-5219985 9 18411138047992428365
-5385378 56 10015598206577977172
-54039377 194 18410857663446755390
-5470011 282 17240204343524815462
-57724786 102 14260764245138357730
-6058803 2 17681550334555835272
-9896288 288 17845096169189542529
-9980921 7 16443927084652185852
-999808 66 17894920633307913499
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.87
-22.57
-2.66
-1.65
-12.96
-1.75
--0.35
--19.9
-0.19
-2.34
--0.57
-1.03
--0.36
--2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1194.942
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990904.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990904.sdf
deleted file mode 100644
index a35c6e0a495e0b3eb52297411b7f41d162ddc0ab..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990904.sdf
+++ /dev/null
@@ -1,307 +0,0 @@
-49830607
-  -OEChem-10062121533D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-    3.0211   -4.3324    0.8215 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6319    2.3039    0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5334    1.2565    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8113    0.5292   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2149    2.7752    1.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5860   -1.6329   -0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3932    0.6065   -1.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3233    2.0826   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5396    1.4393   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1487    1.1326   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9690    1.6579   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3993    2.1019    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5597    0.1787    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6335    1.0867    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4443   -1.1574   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3807   -0.5916   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9448    1.7173    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0271    2.5587    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2940   -1.9753    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5253    1.7125   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7137   -0.5086   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1616   -2.1633    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3700   -2.5837   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7705    1.7125   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2815   -2.9595    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4899   -3.3798   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9456   -3.5677    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3744    3.1356   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4065    0.6587   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4117    2.0616   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7588    1.5487   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7543    0.1463   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9305    0.5686   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2417    1.9214   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2846    2.9378    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8817    1.5684    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1264    3.0969    3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0698    2.5958    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1717   -1.4079   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3458   -1.7060    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0293   -2.4461   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3598    2.6233   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6357   -3.1075    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0078   -3.8530   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 21  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830607
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-26
-2
-3
-39
-24
-30
-34
-18
-32
-42
-19
-25
-23
-8
-36
-11
-40
-16
-38
-28
-4
-9
-5
-22
-41
-37
-21
-35
-10
-13
-20
-33
-14
-12
-6
-29
-27
-31
-15
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 -0.2
-11 0.46
-12 0.72
-13 -0.2
-14 0.36
-15 0.17
-16 0.1
-17 -0.15
-18 0.16
-19 0.05
-2 -0.87
-20 -0.18
-21 0.47
-22 -0.15
-23 -0.15
-24 0.02
-25 -0.15
-26 -0.15
-27 0.19
-28 0.1
-29 0.1
-3 -0.62
-30 0.1
-31 0.1
-32 0.1
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.06
-4 0.33
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.62
-6 -0.57
-7 -0.62
-8 -0.19
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 donor
-1 3 acceptor
-1 7 acceptor
-3 4 6 16 cation
-4 2 3 5 12 cation
-5 4 6 13 15 16 rings
-6 19 22 23 25 26 27 rings
-6 3 5 12 14 17 18 rings
-6 4 7 16 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ACF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.2451
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.791
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18049450541825933595
-10764073 3 17689482485694299435
-107951 10 17459191948731275866
-11578080 2 17533246131547263417
-11582403 64 15691191630765117393
-12035759 4 18200603475163097424
-12156800 1 14185585227545875852
-12363563 72 17058676133773991788
-133893 2 18118136774680768464
-140371 6 17767965338301669503
-14114207 22 18114455670566461838
-14251740 79 18270699652453731732
-14713325 29 17896332483220003593
-14931854 50 18343312469956924892
-15210252 30 17112117552891958045
-167882 2 18188493467253890310
-1813 80 17979340972595025619
-20465049 17 18201156680363167111
-20642791 178 18123467185978446385
-20642791 239 17611745604955597125
-21133410 230 17535786140594016562
-21781051 124 18117839030721790667
-21927370 108 17686633337571308434
-22393880 68 18130213978236365621
-23366157 5 18115571661566949395
-23419403 2 17608125050694098795
-23559900 14 18198044899137631375
-3298306 158 18411417358083842014
-44802255 64 17750815422514757764
-474144 1 18338510838090445030
-513532 50 16916202477544327873
-5265222 85 18119539988100111004
-5282940 2 18267318529627924920
-59755656 215 18265610069448647807
-70634741 139 17904505226881917852
-7364860 26 18128511861311645411
-9925002 15 17695635052115154912
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.49
-9.12
-4.85
-2.04
-0.82
-4.94
--0.6
--6.02
-8.28
-4.37
--1.9
-1.08
--1.02
--1.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1153.825
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1990912.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1990912.sdf
deleted file mode 100644
index f5d1065cb196a6c588e37e47469f5065842b22ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1990912.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-49830587
-  -OEChem-10062121533D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    6.3710   -1.6755   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1760   -0.2515    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0024    1.8193    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4482   -0.3236   -0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5630    0.4144    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5708    1.8246    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8685    0.4492    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6675   -0.2620    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7838   -0.2699    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9561    0.4701    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6438    2.5300    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8566    1.8420    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1286   -0.2615   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8128    2.4620    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2272   -1.6770    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2588   -1.5156    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6711   -2.1455    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2433    0.2862   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4824   -2.1744    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5365   -1.5412   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6538   -1.3497    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7664   -1.3547    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6520    3.6176    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7682    2.4334    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8898    3.5458    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0265    0.2997    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7774   -2.0649   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6979   -2.0963    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4429   -2.0030    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7164   -3.2390    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1733   -1.7614    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2268    1.2459   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6093   -3.1498    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5121   -2.0122   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2855   -1.9978   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830587
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-11
-30
-20
-22
-33
-18
-5
-15
-31
-4
-28
-29
-7
-6
-24
-17
-21
-34
-32
-19
-16
-25
-8
-9
-26
-27
-1
-14
-23
-12
-13
-2
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.68
-10 0.41
-11 -0.15
-12 -0.15
-14 0.16
-15 0.37
-16 -0.15
-17 0.28
-18 0.16
-19 -0.15
-2 -0.87
-20 0.16
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-29 0.15
-3 -0.62
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-4 -0.62
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 2 donor
-1 4 acceptor
-3 2 3 10 cation
-6 3 5 6 9 10 14 rings
-6 4 13 16 18 19 20 rings
-6 5 6 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABB00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.5716
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411419492782814744
-10622 236 17485905730569486191
-11796584 16 17749659792311561523
-12032990 46 18410011056736449233
-12107183 9 18270411469007117665
-12403259 118 12679455417757838891
-12555020 224 18336817667968017047
-12596602 18 14764336141863200486
-12760667 363 18341894069718079667
-12916754 54 18411420609168558144
-13134695 92 18058442274396786041
-13140716 1 18343304725624948753
-13288520 33 18411419475280951903
-13533116 47 18200592613206663017
-13540713 4 18267846359861471168
-13740256 8 18410577271249948906
-13862211 1 18342453755480830815
-13955234 65 18126846238181526568
-14123256 34 18341058453766300622
-14508225 48 18333726897004724877
-14790565 3 17256247571178981636
-14866123 147 18196093240370768585
-15042514 8 18268149768761084001
-15188451 53 15984525820092725911
-15196674 1 18409728499813056345
-15352361 1 18410292497469446578
-17492 89 18122625217754277003
-18222031 100 18341608205448329442
-193927 3 18272378550863838030
-19784866 240 18413394223892069273
-200 152 18201717392686210225
-20028762 73 18131346440273864998
-20281475 54 18410018744770314993
-20374829 77 18335136470937289794
-20403669 9 18341616988298013582
-20645477 70 18335415819873358513
-21033650 10 16660918885952338357
-21130935 74 18198626721689067675
-21267235 1 18409735062575760747
-21279426 13 18334566937405645829
-21682296 61 18130794408395847894
-221490 88 18262240057059800369
-22393880 68 17968363607411617195
-23402539 116 18340482270775475613
-23522609 53 18122942842906494956
-23559900 14 18335414703234849545
-25147074 1 18340225015215007120
-2838139 119 8141795059253126034
-2871803 45 18187358839672821873
-3004659 81 18113615690341775322
-312423 11 18411711988508716720
-335352 9 18338233770172192965
-3421961 26 18340766035297010632
-4214541 1 18408318900463504333
-465052 167 18272375286768002998
-5104073 3 18273497870569794409
-559249 180 18340484461746808113
-59682541 35 18272356587398132026
-59755656 215 18336543794460908631
-636775 8 18341344293253022710
-76465 3 18410855443264862264
-77188 2 18412544335859515240
-7970288 3 18337950083071663946
-8863177 126 18043262429616783323
-9709674 26 18044376256559973315
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-12.93
-2.79
-0.71
-4.92
-0.58
--0.03
--12.16
--1.82
-1.38
-0.21
--0.08
--0.11
-0.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-857.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991008.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991008.sdf
deleted file mode 100644
index 6fcc686f50b829c9f98b16c7fbfb1908c0be57d4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991008.sdf
+++ /dev/null
@@ -1,225 +0,0 @@
-49830784
-  -OEChem-10062121533D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -0.9190    1.5462   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1611    2.0535   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2998    0.9830   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8761    0.1873   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1954   -0.7011    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2053   -0.2192    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5595   -0.2342    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1177   -2.0554    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9408    0.9766   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5038   -1.5830    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4436   -2.4910    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4238   -0.6969   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0143    0.6799    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7430   -0.2455   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3334    1.1313    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1978    0.6685   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6739   -2.7961    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5294   -1.9378    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1395    2.1882   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6577   -3.5495    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0879   -1.4055   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3615    1.0466    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4159   -0.6048   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6884    1.8413    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8591    0.1406   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8297    1.8426   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2249    1.0199   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  4  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830784
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 0.3
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.27
-2 -0.71
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-27 0.15
-3 -0.88
-4 -0.15
-8 -0.15
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 3 donor
-3 2 3 9 cation
-5 1 2 4 6 9 rings
-6 4 5 6 8 10 11 rings
-6 7 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.176
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.537
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18335135392974533589
-10608611 8 18271241728955394936
-11132069 177 18410009961535541513
-11543360 7 16558735837243859397
-12173636 292 18409164381380448709
-12236239 1 17240482528951780588
-12500047 106 18410291419638403158
-13380535 76 18412260601629098014
-13538477 17 17967247628620713586
-13583140 156 16443059517589390557
-13764800 53 18334300872286147203
-13878862 14 17110152725851272077
-14614273 12 18113887243901769647
-15219456 202 18131071575704430890
-15669948 3 18334851766282472034
-15775835 57 18260546701768098562
-16945 1 18335138738759240795
-17357779 13 18054492871521173407
-17846911 113 18409722954725369209
-18186145 218 18202008689941741088
-19049666 15 18272377438599254938
-19784866 240 14836133100469215556
-200 152 16559032683802858342
-20279233 1 18202284719042423086
-20510252 161 18341053011878699915
-20645476 183 17748831825432486595
-20645477 56 18409450297385075936
-20645477 70 17203334377714441334
-21501502 16 18409722937646084106
-21524375 3 18264768766242139499
-22802520 49 18272661125273107094
-23402539 116 18411408540558025566
-23526113 38 17845663538601131334
-23557571 272 18270127944940304262
-23559900 14 18341898481261390078
-25 1 18200879448323521248
-2748010 2 18194394730938664193
-350125 39 17974570186998705613
-4028521 119 18411131416399146437
-43471831 8 18259698986814689339
-495365 180 17417797440531984930
-5104073 3 18411136970034414946
-53812653 166 18412824668394978378
-6049 1 18129392642965760618
-6333449 129 18411981390258180463
-633830 44 18129094533533759637
-69090 78 18202278108797773399
-7364860 26 18123747561011298226
-77492 1 17167857612620550410
-81228 2 18191587656083339787
-8809292 202 18413394237230710298
-9709674 26 18343305894283022270
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-314.33
-6.88
-2.1
-0.87
-2.48
-0.6
--0.01
--2.37
-0.57
--1.71
--0.13
-0.67
--0.01
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-707.884
-
-> <PUBCHEM_SHAPE_VOLUME>
-165.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991063.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991063.sdf
deleted file mode 100644
index 7418112ed538c817adb62d4255e07322d84ea53e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991063.sdf
+++ /dev/null
@@ -1,493 +0,0 @@
-49830441
-  -OEChem-10052120443D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -1.4115    1.9898    2.6359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1411    4.3533    0.4421 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2480   -1.3215   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7383   -2.2537   -1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7135    1.7972   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2095    0.5463   -0.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0691   -3.6239    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6372   -1.2979   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.1639   -0.0741   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4758   -2.0086   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1518    1.0280   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9491    0.5884   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5684   -1.2312    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1321   -0.2377   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6358    0.1693   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2631   -1.8366    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3578    1.8817   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1171   -1.8619   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3339    1.0280    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0344    2.0462   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7102   -2.0924    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1202   -1.2587   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0344   -1.6343   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1161   -3.0089    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6477    3.1707   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3984    2.0462    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0990    3.0646   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1577   -3.0328    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2810    3.0645    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3109   -0.9716   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5439   -0.3870    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0352    0.3475   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6782   -2.0737    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3909   -3.0208   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7949    0.8467   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5094   -1.8115   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4370   -3.0365   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5963   -3.1735    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4311    0.2357    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6642    2.0555   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1554   -0.3551   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8841   -2.3034   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3687    2.5565   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9438   -3.5124    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0996    3.3439    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3354    4.0105   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9291    3.1814   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0205    3.8498   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0643   -3.5847    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 36  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 24  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 28  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830441
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-123
-4
-50
-162
-34
-26
-49
-217
-71
-212
-154
-12
-107
-96
-136
-64
-78
-65
-193
-61
-148
-208
-83
-164
-104
-184
-33
-203
-44
-159
-110
-118
-30
-189
-112
-197
-81
-137
-200
-109
-24
-52
-72
-169
-10
-86
-69
-202
-178
-87
-129
-133
-132
-55
-82
-198
-90
-35
-158
-220
-190
-191
-105
-166
-85
-43
-149
-206
-28
-173
-88
-25
-68
-15
-155
-143
-80
-165
-144
-9
-116
-2
-196
-181
-14
-170
-156
-182
-179
-45
-201
-54
-6
-131
-48
-146
-100
-17
-38
-22
-114
-130
-161
-39
-177
-147
-93
-209
-79
-73
-142
-53
-47
-20
-42
-101
-167
-176
-204
-13
-84
-120
-205
-77
-94
-32
-215
-152
-58
-99
-216
-51
-157
-150
-140
-218
-16
-194
-66
-23
-98
-8
-145
-180
-141
-11
-185
-91
-125
-111
-171
-60
-106
-41
-127
-113
-160
-122
-76
-62
-139
-7
-92
-195
-59
-213
-18
-124
-187
-188
-135
-19
-36
-5
-3
-46
-151
-163
-211
-192
-63
-31
-126
-199
-128
-40
-102
-121
-56
-70
-219
-172
-27
-74
-108
-57
-175
-75
-134
-174
-89
-95
-168
-117
-97
-183
-21
-207
-67
-115
-186
-103
-210
-214
-29
-138
-153
-119
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 0.28
-11 -0.14
-14 0.29
-15 -0.15
-17 -0.33
-18 0.08
-19 -0.15
-2 -0.18
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.18
-26 0.18
-27 -0.15
-28 0.16
-29 0.18
-3 -0.36
-35 0.15
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.27
-44 0.15
-48 0.15
-49 0.15
-5 0.3
-6 -0.71
-7 -0.62
-8 0.27
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 5 6 12 14 17 rings
-6 11 19 20 26 27 29 rings
-6 12 13 14 15 21 23 rings
-6 7 16 18 22 24 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.5344
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18410572899004766788
-10871710 139 18412263918060846435
-12788726 201 18410004468277742610
-12978246 48 18337954480811667896
-13560911 43 18260824912664999784
-13583140 156 17824557274396655771
-13590594 115 17111288516713914978
-13627167 48 18265637458190999892
-14117953 113 16754368316016131389
-14394314 77 18411707591006018329
-14466204 15 18191862324011653090
-14787075 74 18413105091521627711
-14790565 3 18334576811298361734
-14931854 50 18413103978882271589
-14932702 115 17908718567253766592
-15001296 14 18189049948823565996
-15320467 1 18192996139174548100
-15420108 30 16687398171581826226
-16992787 43 18337386034334349149
-16994733 274 16082193123417453223
-17627616 140 18262515879986065674
-19611394 137 17972047091898870315
-20775438 99 16618385679007888927
-21049683 271 18263356066680587367
-21623110 236 18412550907633601721
-21734292 116 18410853278348377820
-21857420 4 15114725419236488327
-245318 6 17677912290728129756
-325973 47 18193279826090778788
-3493558 16 18263086676781517950
-392239 28 18410862036018880841
-437795 70 18127153900227410294
-463206 1 18337961211173399377
-469060 322 18189637054247450051
-4756261 7 18053133686793531673
-6036956 94 18334867099527599285
-6299153 45 18262230003301288890
-6371009 1 18336536153993235064
-9980921 221 18196397874222453540
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.75
-12.93
-5.14
-1.27
-8.39
-1.75
-0.68
-1.98
--4.62
--1.91
-0.69
--1.19
-0.4
--1.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1240.82
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991078.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991078.sdf
deleted file mode 100644
index 6b46816091546ca31e81cef9d833456b10bbb93c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991078.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-49830457
-  -OEChem-10062121533D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    4.6192   -2.0805    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5413    1.7652   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9079    3.9891   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2371    0.5580   -1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1236   -4.4788    0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4506   -1.3370    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1880   -3.6599    0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1432   -1.5511   -1.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8739   -0.4582   -1.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2955   -2.5388    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0435   -3.8678    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0092   -2.1065   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7005   -1.6337   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6804   -2.4804    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0436   -1.1985   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3417   -4.3598    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3221   -3.4467   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7849    1.8901   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0841    0.1454   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9168    2.0928   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8359   -1.1930    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3853    0.1717    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1909    1.6104   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6890    2.7625    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7204    0.3365   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5659    1.2876    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2360    1.6172   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4166    2.7331   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0816    2.5683    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2373    1.7975    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7352    2.9495    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0094    2.4670    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3102    0.5735   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0040    5.0752   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4364   -0.5973   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5827   -5.4007    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3409   -3.8103   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2614   -5.4514    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1254    2.0911   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9690    2.5959   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4348    0.8184   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9267   -0.5263    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3845    1.0917   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7008    3.1416    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3139   -0.5623   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5317    1.2073    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3898    3.3886    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2297    1.4230    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5579    3.4704    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8241    2.6127    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4002    0.0263    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9269   -0.0533   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3222    0.8786   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1767    5.0454   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6555    5.1293    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5613    5.9971   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 27  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 35  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 31  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 29  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 33 51  1  0  0  0  0
- 33 52  1  0  0  0  0
- 33 53  1  0  0  0  0
- 34 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 34 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830457
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-19
-71
-62
-50
-55
-66
-82
-31
-59
-43
-21
-16
-68
-67
-58
-30
-7
-60
-70
-80
-23
-48
-37
-57
-15
-22
-41
-72
-18
-24
-35
-65
-61
-12
-75
-39
-6
-74
-69
-34
-53
-20
-79
-8
-49
-17
-46
-33
-76
-32
-54
-56
-29
-78
-26
-73
-44
-64
-10
-63
-25
-51
-11
-5
-40
-77
-45
-47
-2
-36
-52
-28
-42
-27
-1
-13
-38
-81
-14
-9
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-11 -0.15
-12 0.05
-13 -0.15
-14 0.35
-15 0.17
-16 -0.15
-17 -0.15
-18 0.4
-19 -0.3
-2 -0.36
-20 -0.14
-21 0.54
-22 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.36
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.28
-34 0.28
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 0.31
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.3
-50 0.15
-6 -0.49
-7 -0.71
-8 -0.23
-9 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 donor
-5 4 8 9 15 19 rings
-5 5 7 10 11 14 rings
-6 10 11 12 13 16 17 rings
-6 20 23 24 30 31 32 rings
-6 22 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3900000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.7579
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.844
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18411134706618382272
-10920273 25 18201167568100312881
-11211813 128 7997973480053828848
-11273773 42 18343297059909321269
-11410812 94 14836134200096829722
-11479125 193 18409450293296208249
-11828042 163 18412553094415670292
-11828042 58 18113912542135102334
-1200032 147 18259988158831204362
-12013929 29 18339361976498001332
-12107183 9 18116126992818340754
-12677640 9 18194119844811025157
-13885169 86 18411418389218864785
-13944108 23 18270116786683938376
-14251764 75 18410011048230774289
-14394314 77 18410576193377519693
-14400156 260 18260263059104827056
-14664723 55 18412549829085386829
-14790565 3 18410005503602003565
-14849402 71 18193837033504282707
-15064981 194 18118130387869532414
-15274700 21 18266181811316246995
-15297060 5 18411136944101183936
-15320467 1 18335974329269258028
-15350500 16 10087637070495350004
-15357212 105 18187376466793773742
-15400415 2 18263636432891032220
-15685185 35 18411985788421243065
-16067689 134 18411705382828397444
-16112460 7 18341052925847972200
-16126227 98 18412545414501837667
-16728433 281 18191031312544565700
-16992779 147 18265055738950939547
-17899979 129 18272093747335478878
-19302320 297 18336823079130678210
-19309040 13 18202563990257975623
-20691028 202 18411699928034711056
-21133410 58 16534823314476680561
-21792964 463 17771358478709150449
-21987483 16 17968100790569842059
-23522609 53 17916866808447360137
-23569914 152 7955594801404705131
-23729398 52 18048602512917567342
-2747138 104 17317610134330959810
-3610482 184 17560222632576748231
-397830 11 18187937115235672107
-4760202 70 18343008992827828407
-5223283 242 17771081392593514726
-5911458 16 18130228160292522105
-5951187 136 18271814479992719726
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.21
-24.12
-6.74
-1.19
-7.53
-1.85
-0.02
--33.8
-0.97
--3.19
-1.51
-2.17
--0.32
--3.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1445.061
-
-> <PUBCHEM_SHAPE_VOLUME>
-350.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991138.sdf
deleted file mode 100644
index 3f6154c87c664f2d9eb46fa57b553468a7b8f78a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991138.sdf
+++ /dev/null
@@ -1,498 +0,0 @@
-11442386
-  -OEChem-10062121533D
-
- 65 70  0     0  0  0  0  0  0999 V2000
-   -3.6261    0.0852    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3944    3.5677   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5805   -2.5376   -0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8636   -0.8978    0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3520   -4.7626   -1.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7050   -4.2731   -0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0288    1.2108   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3118   -0.7301    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6937   -0.0799   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3164    0.6911    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7478    2.4915   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8982   -1.3919    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0975    4.8133   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9735    3.9088   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3103    5.8514    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9155    5.2554    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2504   -2.7911   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8295   -1.7653    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3182   -3.3910   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6219   -3.9631   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4865   -1.5727    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6888   -4.4579   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4282   -0.8277    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8371   -2.1289    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7110   -0.6401    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1201   -1.9413    2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0570   -1.1970    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9189    0.2361    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7667    1.0864   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7779    2.4668    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5334    0.4867   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5659    3.2575   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3214    1.2775   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3378    2.6627   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9568    1.2452   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0675   -1.4021    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2471   -0.5010   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7782   -0.0155   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2962    0.9771    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5619    0.9258    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5231    2.7551   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8330    2.3358   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0569    5.0513   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1464    4.7829   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3367    3.1793    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6242    4.0183   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7603    6.0172    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2817    6.8132   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1451    5.9024    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6897    5.1279    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3649   -3.1762   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2337   -5.1537   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1690   -0.3889   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1190   -2.7123    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1086   -5.0991   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3258   -3.7073   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3887   -2.3762    3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0337   -1.0959    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8515    0.7311    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4066   -0.7401    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1788    2.9413    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5267   -0.5911   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5781    4.3363   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9218    0.8145   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9511    3.2784   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 55  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 51  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 54  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 62  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 63  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11442386
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-82
-131
-149
-71
-42
-142
-125
-12
-183
-168
-167
-103
-29
-95
-80
-41
-180
-96
-172
-7
-58
-137
-175
-33
-88
-178
-134
-52
-92
-126
-65
-132
-154
-91
-35
-102
-165
-140
-106
-73
-181
-138
-57
-135
-176
-152
-78
-59
-118
-158
-104
-151
-124
-105
-128
-27
-94
-49
-25
-67
-117
-182
-66
-74
-116
-51
-85
-99
-169
-98
-177
-56
-179
-13
-100
-155
-184
-53
-68
-147
-148
-130
-145
-139
-97
-115
-133
-101
-156
-10
-69
-79
-47
-122
-123
-89
-32
-173
-54
-3
-113
-163
-159
-112
-93
-39
-90
-21
-162
-84
-144
-174
-164
-153
-160
-146
-171
-55
-70
-19
-157
-16
-30
-120
-114
-45
-22
-40
-18
-72
-60
-61
-109
-75
-81
-34
-129
-170
-11
-2
-37
-63
-150
-4
-6
-64
-24
-5
-20
-44
-166
-23
-127
-161
-76
-87
-15
-17
-111
-108
-83
-143
-86
-14
-77
-50
-141
-9
-38
-26
-48
-28
-36
-8
-43
-31
-46
-62
-136
-110
-107
-119
-121
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-11 0.27
-12 0.03
-13 0.27
-14 0.27
-17 -0.24
-18 0.17
-19 -0.18
-2 -0.81
-20 0.58
-21 0.05
-22 0.02
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 0.42
-29 -0.14
-3 0.33
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.57
-5 -0.62
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-6 -0.85
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-8 0.16
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 6 donor
-3 3 4 12 cation
-3 5 6 20 cation
-4 7 8 9 10 rings
-5 2 13 14 15 16 rings
-5 3 4 12 17 18 rings
-6 21 23 24 25 26 27 rings
-6 29 30 31 32 33 34 rings
-6 3 5 17 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AE98D200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.516
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.925
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 17899711342577200731
-10556698 54 17900811661943723093
-10673678 19 18413106186521789583
-10811444 77 18408037416227355305
-10864689 126 18338527455841776716
-11146346 40 18272073995551621761
-11374522 363 18120377806838142261
-11386260 185 18268990882265552412
-11479125 193 18268422602643357661
-11621639 179 18261681450326267876
-12857493 111 17977103466358589802
-13944108 23 18335987446036206252
-14117953 113 18341050736279138996
-14747282 140 17477516521173909289
-14747282 540 18260554390456937484
-15082195 135 18342172246260140489
-15274700 147 17471865074546152133
-15324884 4 17972634097405051067
-15530120 55 18058993031349095949
-15705408 1 17484266070842698838
-15721738 15 18271803566175645065
-15979999 66 17982737364066363446
-16988056 13 18267309725113760452
-16992828 155 17401497433742520225
-19246450 95 18194104443523351056
-19304152 47 17395586442684685176
-20505436 4 12975617619010879562
-21049683 118 17095516293090542209
-21857420 4 18193570960896902940
-23522609 53 17488760986858112201
-23576562 1 18343591720125382142
-27425 322 18260541200496143959
-2838139 119 18334292097847530395
-312425 54 9078244775139815751
-376196 1 18333733558514409538
-437795 171 17545884188179993689
-5109719 28 18261399927809290265
-5223283 242 17693670221111271575
-5951187 136 18260824847960818282
-6036956 94 17396703550324364197
-6086070 43 18116725010220040963
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.93
-16.93
-8.45
-1.91
-31.66
-6.2
--0.72
-23.39
-7.97
--13.34
-2.22
-1.95
--1.6
-4.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1470.768
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991143.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991143.sdf
deleted file mode 100644
index e9c4d5bfc673945de25fd4b742a20b6eca6acd15..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991143.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-49830933
-  -OEChem-10062121533D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    6.2439   -1.7331   -0.0866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5345   -1.7854   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9587    2.4819    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3303    0.9981    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3651   -0.7285   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4179    2.3442    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0469    0.5544    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7589    1.6619    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7707   -0.9794   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6939    0.1072   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1379    2.7421    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1958    1.5265    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5099    0.2528    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2777   -2.2854   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0718   -0.1273   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1743    4.1809    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7710   -0.6606    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4261    0.4185   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6564   -2.5098   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5477   -1.4371   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8649   -1.2422   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9485   -1.4081    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6035   -0.3290   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1232   -2.0423   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6117   -3.1441   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7743    0.7021   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7537    4.4744   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7319    4.7954    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7629    4.4189    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0814   -0.7885    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2365    1.1220   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0226   -3.5332   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1439   -2.1118    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3098   -0.1907   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6356   -1.9328   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9753   -3.0217    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4606   -2.2255   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9138   -1.5114    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830933
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.09
-11 0.11
-12 0.57
-13 -0.02
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.38
-20 0.18
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.14
-25 0.15
-26 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-4 0.59
-5 -0.2
-6 -0.71
-7 -0.07
-8 -0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 anion
-1 3 acceptor
-1 6 acceptor
-5 4 6 7 8 11 rings
-6 13 17 18 21 22 23 rings
-6 5 7 8 9 10 12 rings
-6 9 10 14 15 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.3024
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.642
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411138021736873098
-10622 236 17629738318503250887
-10967382 1 18339081617784915160
-11045515 52 18187645765248446173
-12107183 9 18270413685637243929
-12166972 35 17894635855026481790
-12236239 1 17632299012480102195
-12363563 72 18410301284983012183
-12403259 226 18340764828579992408
-12516196 113 18411417310644204683
-12553582 1 18339099106559363674
-12788726 201 18118678825159777841
-13009979 54 17988937651583898233
-13140716 1 18270122301111158608
-13533116 47 18200314454614539867
-13544653 18 18335708243032923525
-13631057 29 18338237051527057474
-138480 1 14519464560123592072
-13862211 1 18410573964294377794
-13955234 65 18053666060331069721
-14767858 380 18335154106980154854
-14787075 74 18260556610685288466
-14790565 3 17544483410597678700
-14866123 147 17907298754492317361
-15196674 1 18410575080384117765
-15352361 1 18410293592596455723
-15927050 60 17765435735734419276
-16087824 20 18122626042889593021
-17357779 13 18336536136359730909
-17492 89 18122906434969802294
-1813 80 18130521772371667973
-18222031 100 18341324548148418362
-19427546 20 18191311468570255268
-19591789 44 18411136943832171526
-200 152 18272649047983254755
-20028762 73 18130785689501980679
-20645477 70 18334852870020222457
-21033650 10 16588017962332697269
-21049683 271 18189626097074364420
-21267235 1 18411706482176026974
-21279426 13 18334569123596786117
-21641784 216 18115609058084690300
-221357 26 18334569158067209735
-221490 88 18408324392956250293
-22182313 1 18265591295339644084
-22393880 68 18040703758816186079
-23402539 116 18341328894649904166
-23558518 356 17973738969351640706
-23559900 14 18334570265425187729
-283562 15 18265052431831331154
-2871803 45 18260545619257193186
-3004659 81 18040713666904661794
-314194 84 18270118041009548159
-329604 57 18334581222345592022
-335352 9 18338234865383552725
-3421961 26 18340485672442581457
-350125 39 18411984633449281296
-46194498 28 17531808094755099165
-463206 1 18337392750682024199
-465052 167 18343588464054432790
-5104073 3 18127123070957674626
-5283173 99 18042114363341066573
-5309563 4 18411982459731612343
-6669772 16 17979928434122478212
-77188 2 18411419531069034781
-7970288 3 18412261727000850063
-8863177 126 17970080039774032995
-9709674 26 18189335839559192763
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-469.1
-11.45
-3.61
-0.79
-2.1
-3.39
-0
--10.93
-0.79
--1.28
--0.2
-0.67
--0.11
-0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1043.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991180.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991180.sdf
deleted file mode 100644
index 499fbe319a1d0fd1e003c6c9c2b4ab615389d064..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991180.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-136027090
-  -OEChem-10062121533D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -1.0884   -3.5263   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9282    0.6526    1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9861    3.4384    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5397   -1.9455    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2928    1.9332    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4707   -0.0265    0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0624   -2.0940    0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5006   -0.8536   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0291   -0.5245   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2552   -0.0128    0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5277    2.1338    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3313    3.4510   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8995    1.6649   -0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3474   -0.7123    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7455   -2.0248    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9724   -3.2441    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0213   -0.1328    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5882    1.3693   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5813    0.2122   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2706   -0.3709   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6785    2.1656   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6723   -0.5926    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7377    1.5953   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1205   -1.3838   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9194   -0.0142    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9849    2.1737   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0758    1.3688    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3310   -4.7000   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3899   -3.1163    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6513   -4.0934    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0902   -1.1743   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8977    2.2352   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8119   -2.3507   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3758   -1.0246   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0649   -1.5128   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7708   -0.6403    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1007    3.2515   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3252   -4.8718   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9890   -5.5670   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2897   -4.5774    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1063    0.6708   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6784    2.2675   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3998   -2.3340    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9310    1.2310    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 15  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 20  2  3  0  0  0
- 11 18  2  0  0  0  0
- 12 21  2  0  0  0  0
- 13 21  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 32  1  0  0  0  0
- 24 33  1  0  0  0  0
- 24 34  1  0  0  0  0
- 24 35  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 36  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 37  1  0  0  0  0
- 28 38  1  0  0  0  0
- 28 39  1  0  0  0  0
- 28 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027090
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-67
-121
-27
-83
-99
-56
-131
-133
-95
-53
-132
-51
-109
-111
-120
-112
-134
-73
-85
-137
-97
-130
-139
-100
-119
-48
-127
-138
-9
-126
-80
-28
-135
-46
-41
-114
-50
-74
-116
-55
-107
-136
-61
-26
-42
-25
-64
-66
-8
-129
-31
-123
-52
-10
-70
-89
-35
-118
-101
-88
-16
-17
-108
-94
-105
-63
-29
-96
-110
-68
-62
-106
-103
-44
-18
-92
-77
-93
-81
-47
-59
-20
-98
-58
-122
-84
-72
-128
-69
-34
-65
-22
-30
-11
-90
-71
-19
-60
-33
-104
-43
-49
-57
-38
-125
-39
-78
-6
-36
-115
-12
-7
-79
-21
-75
-40
-13
-91
-54
-102
-117
-23
-24
-45
-32
-15
-82
-14
-5
-113
-86
-124
-37
-87
-76
-4
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.56
-10 -0.51
-11 -0.41
-12 -0.41
-13 -0.88
-14 -0.24
-15 0.05
-16 0.46
-17 0.71
-18 0.21
-19 0.09
-2 -0.57
-20 0.3
-21 0.37
-22 0.08
-23 -0.15
-24 0.06
-25 -0.15
-26 -0.15
-27 0.08
-28 0.28
-3 0.24
-31 0.37
-32 0.15
-36 0.15
-37 0.15
-4 -0.53
-41 0.4
-42 0.4
-43 0.45
-44 0.45
-5 -0.53
-6 0.65
-7 -0.23
-8 -0.42
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 10 acceptor
-1 13 donor
-1 2 acceptor
-1 4 donor
-1 5 donor
-1 9 donor
-3 12 13 21 cation
-3 6 11 18 cation
-5 3 11 12 18 21 rings
-5 6 7 8 14 15 rings
-6 19 22 23 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BD200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.4158
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.966
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17832989725998624739
-10595046 47 18334857277094407584
-10675989 125 17907581324321957865
-11370993 70 18339364071755901583
-12107183 9 18117831110986505570
-13073987 5 18260548922350898570
-13583140 156 18130786823868036136
-13911987 19 17060339643015479108
-14713325 29 18334863810109417595
-15463212 79 18260543420571625971
-17844677 252 18336554905899771844
-20511986 3 17967799562267792520
-20715895 44 18266458693996964808
-21033648 144 18057605580396828280
-21033648 29 18271515477296723888
-21859007 373 17460867402171955532
-23559900 14 18057047913248198646
-23569943 247 16227145043593630290
-25019877 29 18342745113683543151
-283562 15 18411420622971357963
-4073 2 18041284348511385970
-4214541 1 18408605868244327232
-5104073 3 18186522077365234192
-5283173 99 18410855451733750584
-6327066 14 18189327992717617045
-9981440 41 18335145258989276875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.03
-14.85
-4.51
-0.89
-15.84
-2.81
-0.05
--10.94
-0.19
--5.01
-0.34
-0.08
-0.14
-0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1089.672
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991188.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991188.sdf
deleted file mode 100644
index 990794f45d18a4a21692ab0b87795fd4bae6036e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991188.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-49830825
-  -OEChem-10062121533D
-
- 49 51  0     1  0  0  0  0  0999 V2000
-   -4.5524   -1.1285   -2.0725 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3011    3.1195    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4383   -3.0673    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9496    2.8859   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9342    0.8012   -0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7682   -1.8608    0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2992    1.2367   -0.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2669    0.3939    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6401    1.2635   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4758    1.0769   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8352    1.6655   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4078   -0.9647   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0175    0.9751    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5009    1.8219    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9731   -0.0881    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6995   -0.2506   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7495    1.2394    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2993   -1.7422    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9480   -0.8331   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9087    0.1977    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2678   -0.6930    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0496   -1.1610    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0060   -1.1905   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7782   -0.7789    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2394   -1.7596   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0218   -1.3664    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4053    3.8038    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6403   -3.5963   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3602    2.2727   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7878   -0.1811   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6752    1.5840   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9853    1.9598   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5147    0.2813   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7995   -1.3724   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9190    2.0320    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0600   -0.8569   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5827    1.7765    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1015   -1.8692   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4931    0.6501    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7458   -1.7614    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2337   -0.4089    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8540   -2.1622   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4638   -1.4590    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2422    3.8993    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7032    3.3490    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0678    4.8202    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5712   -3.5261   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8920   -3.1378   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8792   -4.6617   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 25  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830825
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-26
-14
-52
-57
-20
-27
-54
-46
-24
-22
-5
-29
-48
-45
-41
-11
-2
-28
-15
-18
-34
-49
-56
-19
-12
-55
-50
-7
-47
-16
-33
-4
-40
-32
-38
-37
-9
-53
-10
-35
-43
-44
-3
-31
-39
-51
-36
-17
-1
-42
-21
-6
-30
-23
-13
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 0.09
-11 0.54
-12 -0.15
-13 -0.15
-14 0.08
-16 -0.15
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.36
-20 -0.15
-22 -0.15
-23 0.19
-24 -0.15
-25 0.16
-26 0.16
-27 0.28
-28 0.28
-3 -0.36
-30 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.73
-6 -0.62
-7 0.44
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-6 10 14 15 16 17 19 rings
-6 6 21 23 24 25 26 rings
-6 8 12 13 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA900000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.0955
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.606
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17987243227109278188
-10838868 229 17909278983640518563
-11399510 152 17987785333765631258
-117089 54 18192721042667649938
-11796584 16 17385718144982640099
-12166972 35 17749111118555047525
-12422481 6 17775010029127255591
-12623949 98 18200880561628055998
-12633257 1 16702013210396966800
-12760667 363 18407759248781014483
-12892183 10 18201711813719111820
-12925494 130 17840022949081571592
-13533116 47 18336267928906275368
-13540713 5 18190482522491787692
-13551218 46 18413108355232841399
-13692114 37 17625833669345298449
-13782708 43 17531812488823459059
-14211702 104 18335141959947809050
-14251740 57 18410860915575859206
-14347332 77 18408888416957684837
-14420673 8 17836934395766770046
-14528608 73 9439404618493625602
-14848178 5 18259701198917271560
-15183329 4 15792002381413407145
-15188451 53 18334002883508440504
-15510800 12 18113344098296336274
-17492 89 18339364050887323534
-1768 124 18341328980718646286
-1813 80 17531531980293212612
-19301679 30 18341061743985231107
-19377110 9 18201440306960575192
-1979834 28 17988655094296839798
-2026 5 17458334261058776763
-21033648 29 12103552100965214330
-21315764 119 14924211703751869715
-21792934 111 18341899542012609243
-22061861 79 17385438856070670239
-2303208 19 16515971466637513323
-23559900 14 17241607415594754389
-23845131 108 17267811779688293921
-25122255 55 17821734952760656587
-3004659 81 17821730559246054126
-3383291 50 18187364350127400387
-34797466 226 15936976378639318837
-3504750 166 18201718414941401759
-3886686 26 17622172260821252682
-397830 11 14117522099169660439
-4017518 198 14215966520918099552
-4461854 278 18343586270297367902
-46194498 28 16878222065019449894
-474113 269 18342170069149844399
-5104073 3 18130508514124142976
-5718773 13 17677318417532780274
-59682541 52 14129329694104797482
-7970288 3 18339080496862196139
-86090 222 18113905944438134698
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-541.38
-17.81
-3.55
-1.61
-1.54
-0.86
-0.07
--15.12
--5.6
--1.05
--0.09
--0.41
-0
--0.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.781
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991285.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991285.sdf
deleted file mode 100644
index ce3cb471b8ec0c6bb01b28317bc31c3c6ec91dac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991285.sdf
+++ /dev/null
@@ -1,428 +0,0 @@
-49830837
-  -OEChem-10052115193D
-
- 50 52  0     1  0  0  0  0  0999 V2000
-   -2.8451   -5.4272   -0.6412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9350    0.2678    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1760    5.6861   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6614    4.3378    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0965   -2.6453   -0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4880   -1.0113    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7532   -0.4608    0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7465   -1.6835   -0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2359    0.6429    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3977   -0.4623   -0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0340    2.5192    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.6019    2.5478   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3450    4.0226   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7381    3.5369   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7237    4.6687   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6650    1.1386    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5938    4.6707    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9062   -1.0591    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6984   -1.7040    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1069   -1.7638    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1000   -3.1135    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6915   -3.0538   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8921   -3.7585   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4075   -3.8330   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8220   -1.4937    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1608   -0.5215    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8924    0.6211    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0902   -1.6618   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8217   -0.5193   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2408   -0.4879   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0288    2.8737    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8882    2.1241    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5306    1.9600   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7415    4.0926   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9560    3.1099   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6819    3.8850   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9123    5.4397   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8155    5.1485   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6730    0.7667   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7015    1.1902    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6755    6.1247    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0459   -1.2605    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7939   -3.6135   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5647   -0.0352    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2511   -3.1757    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4345   -4.6629    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5738   -4.2161   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3770    0.4459    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4338    1.5619    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5508   -2.6016   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 25  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 27  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 43  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830837
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-126
-147
-111
-87
-76
-149
-148
-101
-4
-78
-79
-34
-96
-150
-67
-154
-142
-112
-130
-151
-119
-42
-57
-146
-139
-37
-117
-41
-44
-66
-29
-38
-80
-141
-85
-122
-99
-39
-124
-24
-109
-91
-84
-104
-64
-89
-58
-23
-60
-88
-7
-3
-107
-77
-118
-47
-135
-61
-82
-125
-33
-92
-5
-74
-71
-22
-127
-144
-134
-128
-25
-123
-63
-137
-72
-103
-106
-98
-65
-120
-129
-114
-17
-50
-94
-153
-86
-73
-143
-10
-2
-145
-36
-68
-56
-132
-131
-40
-55
-11
-152
-100
-30
-14
-102
-90
-155
-9
-43
-31
-46
-133
-121
-26
-32
-93
-59
-83
-75
-53
-15
-19
-48
-97
-156
-136
-70
-115
-116
-6
-8
-49
-13
-54
-62
-105
-52
-81
-16
-21
-113
-108
-35
-27
-138
-95
-12
-18
-69
-140
-45
-20
-28
-51
-110
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.56
-13 0.06
-16 0.28
-17 0.66
-18 0.08
-19 0.12
-2 -0.36
-20 -0.15
-21 -0.14
-22 -0.15
-23 0.18
-24 0.14
-25 0.69
-26 0.43
-27 0.16
-28 0.16
-29 0.38
-3 -0.65
-30 0.48
-4 -0.57
-41 0.5
-42 0.15
-43 0.15
-44 0.37
-48 0.37
-49 0.15
-5 -0.57
-50 0.15
-6 -0.55
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 9 acceptor
-3 3 4 17 anion
-5 11 12 13 14 15 rings
-6 18 19 20 21 22 23 rings
-6 8 9 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.443
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.004
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337390415042806398
-100830 39 18337954485791982400
-10290309 65 18122066390667941643
-10411042 1 18265053724896548987
-10816530 145 18341625827403701219
-11045515 52 18338517568172173419
-11059845 2 17759211048528333954
-12788726 201 18260541225648399562
-13540713 5 17408817961698974339
-138480 1 16032106768798344333
-13911987 19 18046611327618998469
-13974486 27 18269284629014808772
-14508225 48 18268419308656584559
-14790565 3 17617379481093438702
-15198563 99 18410285931102618967
-15320467 1 18337953368362604836
-15400415 2 17761772863224449716
-15419008 42 17914336780420827302
-15419008 47 18131066074083401752
-15876981 60 18261117399779257958
-15961568 22 18121779697585995780
-15968369 26 17035841678114158245
-16087824 20 18409446969956566031
-16993438 75 18263651675213014321
-20101258 96 18263370351124505507
-20771845 165 18198635328070396998
-20775438 99 17549213402862536613
-21033648 144 18200600172560399166
-21033650 10 18117587088172374438
-21133410 127 16960988593202047292
-21927370 108 18263659518546522579
-23559900 14 17980474886805743907
-25019877 29 17632311047231888167
-4409770 3 18336542725251142709
-550186 7 18271251508527285446
-6327066 14 18117273645326629853
-6371009 1 17471269783114126593
-6700243 42 17913245128134388118
-7808743 9 18264204725509157720
-9981440 41 17831859049908145265
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-570.87
-14.12
-8.69
-0.82
-35.55
-8.56
-0.03
--10.65
--0.97
--13.56
--1.43
--0.33
-0.48
-0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1208.172
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991356.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991356.sdf
deleted file mode 100644
index 613420395a8a1f59b2a3887c2147585f823ad2f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991356.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830712
-  -OEChem-10052120443D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    2.5481    3.3176   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9049   -1.8799   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3140   -0.0383    0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6984    1.3436   -0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3135    1.3317   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5154   -0.7758    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8157    0.6154    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0177   -0.4770    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0010    1.7551   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7115   -0.0563   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5308    2.0989   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2432    0.5144    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5365   -2.1590    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9339   -0.7293   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8870   -0.6483   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7646   -2.8231    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9883    1.5794    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9572   -2.1126    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2760   -0.7461   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3773    1.4817    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0212    0.3189    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3270   -1.9112   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2059   -1.5230    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3245    2.7802   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5900    1.8190   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6310   -2.7440    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8706   -0.1910   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3363   -1.4893   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7929   -3.8999    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5126    2.4943    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9070   -2.6394    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9567    2.3108    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1018    0.3103    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6592   -2.8850   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7971   -1.1491   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6502   -1.8432    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 19  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830712
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.12
-11 0.71
-12 0.05
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.28
-23 0.15
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.33
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.55
-5 -0.24
-6 -0.02
-7 -0.05
-8 -0.3
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-5 3 5 7 8 9 rings
-6 12 15 17 19 20 21 rings
-6 3 4 5 6 10 11 rings
-6 6 10 13 14 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.5038
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.723
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18340770446386704877
-10616163 171 18342741857655545119
-10622 236 18200290209372186983
-11405975 8 18341336613228524265
-11806522 49 18408323255211949002
-12107183 9 18052826845138128609
-12236239 1 18201721738639160913
-12403259 226 18409443670140424605
-12553582 1 18191014613093974818
-12596602 18 17632576041791122330
-12839892 36 17632858620753951599
-12916754 54 18409446990677080437
-13009979 54 18059301967386587841
-13073987 5 18343021120802894841
-13167823 11 18341894099835591783
-13533116 47 18340486776597004691
-13862211 1 18334854975113782602
-13955234 65 18268428117085895712
-14341114 176 18342182120057573153
-14347332 77 18411978066596915895
-14576447 43 18410293610098026382
-14767858 380 18188227429154825422
-14790565 3 18047200923639454524
-15196674 1 18411700976233253027
-15250474 111 18343015627545374855
-15442244 35 18339083679005441377
-15788980 27 18187086122424623353
-15927050 60 18053102015629985796
-17492 89 18411419531559229459
-17818456 19 17986400992322797977
-17834072 33 18411139147329515029
-17844677 252 18411706478297518209
-17857418 61 18412542102808005615
-1813 80 17531252716607500332
-18222031 100 18337953385958718354
-18681886 176 18272649065363636178
-19141452 34 18267869385069673513
-200 152 18343019999673726297
-20028762 73 18343297054919177838
-20281475 54 18411980247955128801
-20612939 158 18260833717105298316
-20645477 70 18260824933891558674
-21065198 48 18342742927223402633
-21267235 1 18412270527377633823
-21709351 56 18409725141064085861
-221490 88 18334584580514099898
-22224240 67 18340759451824406552
-22393880 68 17895460463325545711
-22950370 63 18338802191512924926
-23522609 53 18120970280713241364
-23559900 14 18340759391024782337
-23622692 118 18342451548094045631
-25147074 1 18342752818543764865
-3004659 81 18333725827995067835
-312423 11 18412553123688753941
-314194 84 18261682471552453330
-335352 9 18266179431524419965
-3421961 26 18410290290315159976
-4073 2 18114468962988927123
-4214541 1 18411982425762121201
-46194498 28 17458622371294884805
-465052 167 18343586239351057286
-5104073 3 18273501186901374561
-559249 180 18340765945529926087
-602551 16 15769484443347958501
-6025842 7 18263926708129047428
-633830 44 17240208716112856225
-67856867 119 18341893025772345865
-7495541 125 17632292415077857753
-7970288 3 18192989310255844050
-9709674 26 18334582364580078483
-9981440 41 17761210320817804792
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.05
-12.87
-2.96
-0.71
-9.86
-0.27
--0.03
--7.61
-0.37
--1.91
-0.21
-0.28
-0.02
--1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-971.97
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991377.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991377.sdf
deleted file mode 100644
index c61f2dfb1918cec446088f2193653a8b7620a7fd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991377.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-136027076
-  -OEChem-10052120443D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -5.1924   -0.7762   -0.2007 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1700   -0.0942   -1.9944 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6349   -1.9969   -1.1019 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5451   -1.3145   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0375    2.0381   -0.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0805    0.3900   -0.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3367    2.0380   -1.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7876    0.1719    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6555    0.9342   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7917    0.8878   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0715   -1.0791    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6983    0.7740    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6434    0.1326   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3205   -1.5767    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0628    1.2604    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9530   -0.0226    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663   -1.7981    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4157   -0.8299   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3724    1.1054    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3174    0.4638    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9641   -0.7081   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4672    2.8289   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3654   -0.2497   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7728    0.9401   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5909   -2.5280    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3379    1.7621    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1488   -2.0419    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5792   -1.2070    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3153   -2.7477    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6559    1.4839    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3318    0.3532    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027076
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.34
-10 0.35
-11 -0.09
-12 0.05
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.14
-17 0.14
-18 0.62
-19 -0.15
-2 -0.34
-20 -0.15
-21 1.16
-22 0.27
-23 0.15
-24 0.37
-25 0.15
-26 0.15
-3 -0.34
-30 0.15
-31 0.15
-4 -0.57
-5 0.3
-6 -0.49
-7 -0.71
-8 -0.05
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 donor
-1 6 donor
-5 5 7 8 9 10 rings
-6 12 13 15 16 19 20 rings
-6 6 8 10 11 14 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BC400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.066
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.563
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 16877941628886844647
-11046707 91 18059855056221392233
-11578080 2 18199160967500791833
-11582403 64 16594466855432624945
-11806522 49 18412261736054007848
-12236239 1 18343309153851671113
-12553582 1 18115032900758394178
-12596599 1 18341625797254767294
-13583140 156 15791737446656538256
-13760787 5 18114196219838971388
-13862211 1 18115025209052592418
-13911987 19 17531549623860777710
-14178342 30 17059511629176425681
-14576447 43 18408037407995831018
-14787075 74 18272932761028609696
-15375358 24 16588024623441552264
-15653759 3 15769777926937216115
-16752209 62 17845926365061600407
-17349148 13 18409168796828498530
-17357779 13 17530969051255523332
-17862501 102 18202567259123472512
-1813 80 18265914475054811276
-18186145 218 16587743140138975881
-18222031 100 18335416830008454642
-18915474 69 18343300413519448679
-19784866 240 18411984650196328687
-19862831 5 18409727382889314415
-200 152 18408886221986686401
-20645477 56 13840270277701289681
-20645477 70 17967817167090760164
-22112679 90 18059587866353894457
-221357 26 17749379365633996725
-221490 88 18042413602012453834
-22393880 68 17894621582718489091
-22646028 1 18343023289307503504
-22646028 28 18272652346206882223
-23402539 116 18336550409063523954
-23503958 8 17632298934469298226
-23557571 272 16271935878306393793
-23559900 14 17703781531191515728
-238 59 17749105608069814947
-2838139 119 13192066456627827654
-2871803 45 18040714736667880302
-3286 77 17989200431005630712
-46194498 28 17313385685943860359
-474 4 18126002913237977096
-602551 16 16702302364564232374
-7471813 234 18342175570407195416
-7495541 125 16200425880193754370
-77492 1 18271538532222167625
-7970288 3 17632006572267932231
-9981440 41 17477196606413628088
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-389.54
-9.53
-1.85
-1.53
-0.51
-0.02
--0.31
-4.03
-2.65
-0.73
-0.08
--1.58
--0.21
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-867.734
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991395.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991395.sdf
deleted file mode 100644
index a91d268b40a868a21fe8991a39df4d08bae635fd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991395.sdf
+++ /dev/null
@@ -1,474 +0,0 @@
-49830606
-  -OEChem-10052115193D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    2.1179   -4.8132   -0.6584 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0542   -0.5241    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5103    1.8515   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0579    0.7723    0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3268    1.0621   -0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0687   -1.3617    0.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1157    2.3668   -2.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5709    1.2289    1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3185    1.4901    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8380    1.2556    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2879    0.8710    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6148    2.9965    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5548    0.8362    2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2630    1.7560   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8729    0.2469   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8758    0.9891   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9030   -1.0683    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7336   -0.2325    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8672   -2.0329   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1555    1.5710   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6288    2.0275    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1111    2.2539   -2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0264    0.0451    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4875   -2.3618   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2383   -2.6430    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8448    2.2115    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5209   -3.3011   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7700   -3.5823    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1496   -3.9113   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1880    1.6829    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6310    0.1782    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3273    1.0064    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1813    1.3386   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9225    3.4802    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6318    3.1671    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5327    3.5109    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5964    0.9535    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9193    1.2926    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3308   -0.2360    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2108    2.3729   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6947   -0.8548   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1223    1.5004   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0894    2.8191   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2352    2.7425   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5697   -0.7611    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9699   -1.9053   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5205   -2.3967    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3228    3.1837    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8158   -3.5588   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2604   -4.0570    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830606
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-158
-58
-42
-92
-167
-146
-106
-118
-181
-54
-45
-59
-195
-24
-67
-183
-152
-93
-190
-139
-78
-105
-75
-53
-15
-14
-51
-102
-172
-79
-89
-44
-138
-182
-135
-107
-21
-16
-99
-173
-153
-156
-188
-137
-36
-9
-33
-176
-140
-180
-185
-175
-189
-141
-98
-193
-29
-8
-56
-129
-191
-61
-41
-132
-86
-12
-117
-7
-6
-64
-186
-151
-34
-171
-123
-112
-28
-147
-73
-125
-194
-57
-164
-101
-96
-128
-43
-74
-168
-142
-3
-187
-145
-114
-76
-116
-100
-157
-122
-2
-179
-162
-94
-91
-87
-115
-110
-192
-26
-17
-143
-130
-174
-119
-31
-120
-85
-133
-165
-40
-127
-104
-32
-97
-50
-134
-196
-82
-136
-184
-11
-23
-103
-154
-121
-95
-13
-71
-150
-65
-161
-111
-5
-131
-159
-124
-90
-72
-22
-155
-20
-163
-4
-88
-178
-177
-18
-148
-160
-108
-47
-27
-55
-80
-126
-81
-169
-70
-48
-113
-66
-39
-84
-109
-49
-170
-35
-10
-166
-144
-52
-60
-68
-37
-62
-38
-83
-25
-149
-63
-77
-69
-46
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.37
-11 0.28
-14 0.72
-15 -0.2
-16 0.36
-17 0.17
-18 0.1
-19 0.05
-2 -0.68
-20 -0.15
-21 -0.18
-22 0.16
-23 0.47
-24 -0.15
-25 -0.15
-26 0.02
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.87
-4 0.33
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.06
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-1 8 acceptor
-3 4 6 18 cation
-3 9 12 13 hydrophobe
-4 3 5 7 14 cation
-5 4 6 15 17 18 rings
-6 19 24 25 27 28 29 rings
-6 4 8 18 21 23 26 rings
-6 5 7 14 16 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ACE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.932
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.015
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 144 18200025274482805000
-11552529 35 17691670604476084152
-11582403 64 17203325615612268685
-11607047 141 16984662346084973387
-11725454 13 17060342945987929761
-12156800 1 15361407287279808914
-12422481 6 18188202109272757568
-12553582 1 17532356747005237776
-12633257 1 18268691970349815496
-12741549 16 17195150514763325299
-12788726 201 17472152042332301023
-12839892 36 18264500653515251059
-13004483 165 17050193577305554543
-13402501 40 18337678503947107390
-13583140 156 16700326667256004904
-14020679 6 17774151456506610344
-14178342 30 18335995250254773455
-14739800 52 17630899209682285377
-14840074 17 17967529120940973036
-14932702 115 17252043635582192620
-150020 26 17901919991175754818
-15420108 30 18341608196816534655
-15484559 13 16090027100104099612
-15775530 1 17538267454663817269
-16110190 28 18115023125835159096
-1813 80 16805323305610378868
-20554085 129 18201169801462447609
-21033648 29 18201714111109975632
-21304253 13 17549549505106167657
-22182313 1 17751639849908516637
-23419403 2 17903070041319627837
-23559900 14 18057351511295606884
-23728640 28 18050849115418936706
-3411729 13 18339929195310473249
-3493558 16 17411340918916544801
-352729 6 17901127505258745699
-463206 1 16102470741668866906
-5171179 24 17832975054136569045
-5265222 85 18267039413079214868
-5385378 56 18269850735129876033
-7064713 232 18338233881250479320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-553.78
-9.94
-4.96
-2.11
-2.49
-6.57
-0.68
--8.35
--7.85
-2.3
-1.3
-0.66
--1.14
-0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1214.893
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991410.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991410.sdf
deleted file mode 100644
index 58988f01716a878354dc779545b3cfb4fc3c8717..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991410.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-49830328
-  -OEChem-10052115193D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    0.9681   -4.9864   -1.0661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1368   -1.6169    0.6476 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1142    2.9105   -0.3621 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3767    1.2282    0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8064    0.1353    1.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3848    2.1491    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7897   -0.9794   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3908   -2.8389   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9793   -0.4903    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4631    0.7102   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8362   -1.2868    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6027    1.0736    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8260   -0.8202    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5612   -0.7338    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0693    1.5440   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9990   -2.6149   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5097   -1.5447   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8442    2.6721   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8638   -3.3417   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9588    2.9158   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5891    0.6390    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1375    0.3276    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5302   -0.3663    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0100    1.9366   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8925   -0.0740    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3723    2.2288   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3136    1.2235    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8236   -1.6451    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5639    0.1468    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4944    0.2974    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1927    1.3257   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9826   -3.0733   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5805    3.3463   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5270   -1.6207   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5743    3.7910   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6250   -0.8569    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6999    3.2390   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3741    1.4511   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 17  2  0  0  0  0
-  8 19  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 36  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830328
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-10
-12
-14
-2
-8
-9
-11
-7
-4
-6
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-11 0.05
-12 0.11
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.43
-18 -0.15
-19 0.49
-2 -0.19
-20 0.16
-21 0.09
-22 0.54
-23 0.19
-24 0.19
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.15
-29 0.27
-3 -0.19
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 0.03
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-5 5 9 10 12 13 rings
-6 21 23 24 25 26 27 rings
-6 6 10 12 15 18 20 rings
-6 8 11 14 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F859B800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.3666
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18410284796809447079
-10411042 1 17547855153193500206
-10483366 6 18193861279612267918
-10670039 82 18129677317783589584
-10763959 59 18335989653785721326
-10835480 77 18265044740241651877
-12403259 118 18334005120811783970
-12403259 327 16877665651832192320
-12422481 6 17894622630569249053
-12633257 1 15358260519344988436
-12788726 201 17905601465053770522
-12978246 48 18408604798518395864
-13785724 45 17903066743096714890
-13965767 371 18113892784789318364
-14251764 38 18262239898278327361
-14294032 229 18128259088937320030
-14347332 77 9079110039135463489
-1454969 45 18340485694661411311
-14767858 380 18199454619426243703
-14790565 3 18339926046645829181
-15840311 113 18050297960559364729
-15961568 22 18113623369527569173
-17810953 82 18408041797426085900
-17980427 23 17967816106497842623
-18222031 100 12035449436665771194
-18681886 176 18410571791272788160
-18785283 64 18338514115219537798
-19319366 153 18201992201515332407
-19427546 62 18410575050784109527
-1979834 28 18335426729185619389
-20715895 44 18118675522657643397
-21033648 144 18040989665750461525
-21033648 29 18129079248071701232
-21049683 271 18052264986439385358
-21133410 127 18113905914130991924
-21302155 148 18410014376962297433
-21756936 100 18270675510642429974
-21859007 373 16807279208638108149
-22149856 69 18200606822002976963
-23522609 53 17631464376271464705
-23559900 14 18194968431195902999
-245318 6 17678476357015027436
-350125 39 18339361864649022478
-474 4 18409731724948341394
-5104073 3 18192437373130339451
-5219985 13 18341611563838513334
-550186 72 18338233899137217165
-6058803 2 17901371614373500034
-67856867 119 18337670793995364891
-7808743 9 18195808690218247816
-960060 61 12175618499179547752
-9981440 41 18336833081919846923
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-517.18
-13.86
-4.56
-1.05
-12.09
-4.46
-0.03
--12.62
-1.76
--3.18
--2.21
--1.32
--0.03
--0.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1155.452
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991429.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991429.sdf
deleted file mode 100644
index 2def6054a2dbaddd8eb000a6566812830d72e1c0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991429.sdf
+++ /dev/null
@@ -1,539 +0,0 @@
-49830404
-  -OEChem-10052115193D
-
- 70 76  0     0  0  0  0  0  0999 V2000
-    4.3711    3.4006   -2.5427 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0162    0.4828   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0205    2.3851    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7977   -1.0939   -1.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0710    1.2421   -1.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5612   -3.5956    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7964    2.8346   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5308   -1.4893    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8656   -3.3701    0.9155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7418    1.8072    2.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7939   -0.1534   -3.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0319   -1.1302   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8699    0.8789   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0679    0.0784   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4599   -2.1015   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1219   -2.3543   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4676   -2.8342   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2084   -3.3399    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4556    0.6408   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6729    1.6440    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1372   -3.8200    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7993   -4.0728    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8260    1.4960    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6498   -0.7358    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6432    2.5342   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7084   -2.7787    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9656    0.8858   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4544    1.7238    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3738    1.1244    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3696    1.5799    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8953   -1.2208    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2396    1.9197   -2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5498    0.9808    3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1780    1.2083    3.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9436   -2.5587    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9509    2.3251    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4709    2.1838    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8282    1.4028    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3382    1.8221   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1306    0.1297    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1507    0.9681   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9430   -0.7244    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4528   -0.3052   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7195    0.2778   -4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2806   -0.6605   -4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8467   -0.7900   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2404   -2.1377   -3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4300    1.6517   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2181    1.3388   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6541   -1.8312   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5183   -2.6554   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9218   -4.3890    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5553   -4.8425    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7337   -4.5142    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3675   -0.1134   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0877    2.0175    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4413    0.9503    2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7863   -0.6057    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9120    1.8870   -3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9765    0.6932    4.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4518    1.0925    4.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8785   -3.0292    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2644    1.6764    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1515    2.1733    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2260    3.3695    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1073    2.8104   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7362   -0.2092    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5456    1.2934   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1763   -1.7167    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0833   -0.9711   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 37  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 24  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 26  2  0  0  0  0
-  9 35  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 63  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 50  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 31  1  0  0  0  0
- 27 32  2  0  0  0  0
- 27 55  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 35  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 66  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 67  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 68  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 69  1  0  0  0  0
- 43 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830404
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-101
-130
-179
-39
-7
-56
-115
-43
-160
-87
-144
-196
-141
-33
-203
-51
-204
-210
-183
-159
-69
-140
-165
-170
-58
-113
-207
-149
-172
-153
-135
-178
-176
-182
-125
-192
-4
-156
-65
-118
-211
-110
-109
-46
-28
-193
-94
-206
-11
-62
-90
-157
-128
-191
-88
-147
-49
-138
-30
-83
-97
-96
-59
-15
-9
-131
-120
-44
-186
-103
-111
-127
-197
-171
-14
-74
-143
-100
-137
-61
-123
-37
-117
-200
-173
-177
-81
-136
-145
-53
-190
-63
-3
-164
-84
-154
-26
-18
-70
-60
-105
-163
-54
-106
-205
-168
-122
-166
-189
-146
-114
-133
-107
-209
-201
-95
-158
-55
-151
-167
-29
-91
-12
-67
-71
-20
-35
-27
-5
-99
-80
-208
-150
-85
-198
-108
-104
-82
-48
-41
-93
-184
-23
-112
-195
-126
-174
-119
-202
-24
-40
-139
-22
-129
-187
-180
-31
-25
-66
-47
-64
-72
-79
-98
-116
-57
-199
-73
-75
-76
-92
-155
-132
-121
-162
-124
-34
-6
-38
-185
-17
-152
-78
-21
-188
-2
-36
-45
-50
-181
-89
-86
-10
-134
-161
-148
-68
-8
-32
-142
-102
-19
-194
-77
-42
-16
-13
-52
-175
-169
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.16
-10 -0.55
-12 0.3
-13 0.06
-14 0.57
-15 0.12
-16 -0.15
-17 -0.15
-18 0.1
-19 -0.2
-2 -0.57
-20 0.17
-21 -0.15
-22 -0.15
-23 0.05
-24 0.36
-25 0.24
-26 0.72
-27 -0.18
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.05
-33 -0.15
-34 -0.15
-35 0.16
-36 0.2
-37 0.57
-38 -0.14
-39 -0.15
-4 -0.48
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-5 0.33
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.15
-62 0.15
-63 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.57
-70 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 8 acceptor
-3 5 7 25 cation
-4 6 8 9 26 cation
-5 1 5 25 27 32 rings
-5 4 11 12 13 14 rings
-5 5 7 19 20 25 rings
-6 15 16 17 18 21 22 rings
-6 23 28 29 30 33 34 rings
-6 38 39 40 41 42 43 rings
-6 8 9 24 26 31 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-138.0738
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.303
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18131072598128772001
-11479125 193 17822578329729772932
-12107698 1 17022897905088216124
-12355185 1 17704072906510714699
-12788726 201 17917440803943739681
-131258 38 18127106633469505570
-14114206 34 18130235976953470708
-14932702 115 18200322129172491616
-15264996 19 18127713684641993651
-15406563 228 18335143038285007928
-15968369 153 17774994752255676491
-16112460 7 18334294258390283430
-161222 619 16009889396581118540
-17138139 8 17918279731284136321
-19319366 153 18272363148758004899
-20764821 26 18271791463067847043
-24941158 1 16299204866223822554
-3383291 50 17060347313853268861
-3493558 16 18335154089399884811
-392239 28 18341900663094558363
-469060 322 17687191885515131794
-50150288 127 17842591623013299040
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-842.16
-12.38
-4.75
-3.86
-7.27
-4.25
-0.1
--4.46
--4.43
--2.59
-0.41
--0.55
--2.74
--3.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1866.635
-
-> <PUBCHEM_SHAPE_VOLUME>
-452.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991434.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991434.sdf
deleted file mode 100644
index 835a03aa90eb6f6639403660f8cf9f7f291fbc91..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991434.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-49830948
-  -OEChem-10052120443D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -6.7243   -2.7368    0.0401 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9698    3.2061   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1990   -1.1322   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4949   -0.9549    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2142    2.4533   -0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2663    2.5913   -0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6899    0.9764    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3891   -0.3851    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1009    1.3047   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0709   -0.1831    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2017    0.3424   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1180   -0.6666   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0398   -0.2953    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4977   -0.8579   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1482   -0.7680    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4193   -0.4867    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0146    2.2536   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2774   -0.6570   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1760    0.4236    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3272   -1.5749   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2260   -0.4942    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3016   -1.4935    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7154   -0.0192   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0820   -0.8457    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6483   -1.0965    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6175   -0.7393   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4836   -0.0767    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8569   -0.4021    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5292   -0.7295   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1272    1.1961    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3723   -2.3467   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9767   -0.4173    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9002    0.6256   -2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4136    0.5544   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2522   -0.3998   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9689    0.1634    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7058   -1.6176    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1563   -1.0221    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  9  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  3  0  0  0
-  7 17  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 28  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830948
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 -0.18
-11 0.09
-12 -0.15
-13 -0.15
-14 0.08
-15 0.08
-16 -0.15
-17 0.71
-18 -0.15
-19 -0.15
-2 -0.09
-20 -0.15
-21 -0.15
-22 0.11
-23 0.28
-24 0.28
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-4 -0.36
-5 -0.57
-6 -0.51
-7 0.03
-8 0.03
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-5 2 6 7 9 17 rings
-6 11 18 19 20 21 22 rings
-6 8 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.1831
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.602
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 17917151718701803351
-10369192 42 17058913637402845864
-11069576 57 17241308193164922379
-11370993 144 16630529488335055547
-11552529 35 14763193818132579367
-12166972 35 17313099731754050756
-12236239 1 17603865564260028386
-12553582 1 18410012135300670279
-12616971 3 17096378236997282884
-12633257 1 14692573243254151895
-13540713 4 18191843791423462677
-13673619 4 17489319567906535950
-13782708 43 17916864600523492582
-13862211 1 18334855030605446691
-14251732 14 18340783601512681110
-14251740 57 18058454369003072935
-14251764 30 18272381849140609631
-14341114 176 16128662946144331675
-14739800 52 11891880783589671631
-14767858 380 17968671504968916102
-15183329 4 13840534143164614835
-15537594 2 18335145259105295419
-17138139 8 17531240733617577243
-17349148 13 17603588478676577930
-17492 89 18192144898315803786
-1813 80 18412265047226139557
-18222031 100 18412826910858588607
-18785283 64 17559658711581384432
-193927 3 18342182210869272507
-200 152 16950280663689379520
-20028762 73 18200592631094394831
-21054139 6 17749384841506581850
-21315759 148 17418100888150159042
-22950370 63 18340499901890545335
-23402539 116 18260822661885540274
-23522609 53 17970659366300616525
-23557571 272 18272650100524516528
-23559900 14 17980202985510979142
-312425 54 17489598848635577907
-314173 85 18272368664033719333
-329604 57 18113903779267389567
-351380 3 18334574659699075123
-3737641 26 17916599617456405007
-4015057 19 15502385504003889420
-439807 62 17095529547861290419
-495365 180 13045942417478049432
-5104073 3 18200322155849507299
-7970288 3 18409164424621116235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.39
-14.84
-2.52
-1.64
-4.33
-1.85
-0.48
--12.47
--1.19
-2.69
-0.19
--3.02
--0.53
--0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1011.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991577.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991577.sdf
deleted file mode 100644
index fa9b5e0f23580e3d32a33286a566d1e4d0318441..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991577.sdf
+++ /dev/null
@@ -1,515 +0,0 @@
-49830740
-  -OEChem-10052115193D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -0.4594   -3.6528    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5797   -3.6513    0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5148   -0.6372   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8350   -0.6392   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0176    3.5685    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7688    0.2466   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3570    1.1810    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2578   -0.1126   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9085   -1.0156   -0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.2385    2.4266    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1360    1.1352   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7182    2.0656    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2460   -1.9102   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4599   -1.4278   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8115   -1.4271   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3541   -2.7987    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8242   -2.7980    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8963    0.7798   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8002    1.4821   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0530    1.4702    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8212    2.8631   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1522    2.8518    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6105    0.7904   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3185    1.5126    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4248    0.6497    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4411   -0.7256    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5793   -0.6993   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1059   -1.5666    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9580    3.0379    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0633    3.0384   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0711    1.6718   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1840    0.8428   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9194    1.5800    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3232    2.9788    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3150    0.2687   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5326   -2.7333   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2328   -2.3703   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2293   -1.3490   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7696   -1.0343   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4716    0.9748   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3428    0.9692    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5075    3.4574   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5192    3.4367    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 17  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 21  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830740
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-98
-75
-90
-92
-20
-40
-183
-146
-166
-181
-256
-147
-76
-15
-199
-105
-140
-70
-112
-136
-80
-186
-48
-217
-244
-143
-207
-246
-86
-37
-222
-97
-240
-191
-59
-159
-61
-100
-185
-71
-19
-67
-132
-113
-119
-127
-74
-82
-69
-178
-163
-184
-30
-95
-13
-115
-153
-123
-38
-138
-128
-209
-126
-55
-210
-157
-221
-81
-68
-190
-219
-130
-257
-83
-228
-84
-35
-208
-52
-10
-254
-133
-194
-4
-107
-25
-18
-8
-197
-42
-129
-87
-34
-5
-91
-167
-17
-101
-211
-60
-27
-88
-118
-65
-233
-182
-9
-46
-255
-79
-229
-175
-243
-44
-54
-104
-109
-203
-150
-131
-226
-195
-53
-56
-135
-187
-212
-26
-51
-14
-216
-231
-149
-223
-108
-237
-160
-43
-45
-3
-259
-50
-204
-16
-260
-7
-12
-193
-202
-151
-57
-173
-241
-261
-155
-145
-144
-24
-120
-262
-22
-152
-11
-31
-41
-174
-236
-156
-21
-78
-32
-122
-168
-225
-248
-213
-235
-180
-28
-250
-73
-170
-242
-158
-124
-2
-251
-249
-142
-205
-117
-161
-93
-66
-198
-89
-258
-239
-218
-171
-253
-63
-64
-36
-189
-49
-111
-102
-232
-238
-224
-58
-196
-172
-47
-230
-165
-192
-179
-245
-214
-227
-39
-148
-23
-85
-188
-29
-169
-176
-137
-99
-94
-110
-134
-72
-206
-154
-200
-220
-116
-247
-106
-164
-62
-33
-103
-96
-201
-139
-121
-6
-215
-252
-125
-77
-162
-177
-114
-141
-234
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.57
-14 0.03
-15 0.03
-16 0.64
-17 0.64
-18 0.1
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.16
-22 0.16
-3 -0.87
-35 0.4
-39 0.4
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 14 15 16 17 rings
-6 5 18 19 20 21 22 rings
-6 6 7 8 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.0829
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18193271017181803411
-10165383 225 18114475512898371860
-10498660 4 18197211658043771509
-10937287 8 18265053702988949068
-10940486 97 17916573246668782182
-1100329 8 18410575055205313762
-12173636 292 17977102684568813294
-12769317 202 18410565171952906741
-12788726 201 17688863559405513938
-13464514 151 18340778117245534822
-13583140 156 17899701151114840129
-13590594 115 17833274125409376178
-138480 1 18049724022965510288
-13878862 14 18045479955934188605
-13965767 371 17968922197878515124
-14117953 113 17334498199162747477
-14123250 116 18269833284355875359
-14787075 74 18196086875371705895
-14848178 96 18409443717521838381
-14931854 50 18201442501451987197
-14955137 171 18121221978618372218
-15342168 16 18187648041527859005
-15475509 8 17912660007813413934
-17868525 174 17829601765141680049
-17980427 23 17984387868416260626
-20465049 17 18269296606701598844
-20510252 161 17688309405756072322
-20671657 1 18341326704248010809
-21041028 32 17759517764548125406
-21524375 3 18340485659747414806
-21860390 5 18055632815622693799
-21864079 5 18339359793989378624
-22182937 141 18121786285564408076
-2255824 54 18338517413400538515
-23558518 356 18268707401544466846
-23559900 14 18266449920016777547
-23845131 108 18260548952700850627
-2637199 183 18341060678458860396
-283562 15 17904477755247686071
-38570 142 18267044832768610844
-44555599 121 18055069853914147841
-474 4 18408319990783628905
-5048184 11 18339645641237853189
-5312544 6 18411695479091819693
-6034566 193 17680159748140585173
-633830 44 18341048622453791700
-7808743 9 17974292324380291124
-84936 182 18413385458037937056
-9981440 41 18193265515037709386
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.07
-8.82
-4.84
-1.04
-6.9
-1.47
--0.16
--7.72
--0.75
--3.92
-1.09
-0.14
-0.08
--1.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-906.815
-
-> <PUBCHEM_SHAPE_VOLUME>
-231.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991640.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991640.sdf
deleted file mode 100644
index f06592764139fba7049a5b6c0e290f348260f913..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991640.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-49831017
-  -OEChem-10052120443D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-    4.8492    1.9699   -0.3018 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6901    1.5109   -0.6400 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5641   -3.0754    0.0170 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4305   -2.6883    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0534   -1.5374    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1335    1.1190   -0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9790    0.7501   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5040   -0.5118   -0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7003    2.5247   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1226    3.6142    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6902    3.1684    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1708    0.0630   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5003    0.8320   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5897   -1.2611    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9589   -0.4164    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2078    0.2850   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0303   -1.5564    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6692   -2.3147    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1266   -0.7660   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4389   -0.5014    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6891   -2.0627   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5157   -1.1456    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8061   -0.3783    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0743    0.6372    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7349   -0.6821   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2716    1.3487    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9321    0.0294   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2005    1.0449    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6476    2.7791   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6753    3.3716    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3593    4.5831    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3330    2.6440    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0284    3.8506   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9925   -3.3347    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9759    0.9349   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7153    0.4030   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2109   -1.2183    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6928   -2.1710   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3576    0.8848    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5369   -1.4696   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4804    2.1398    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6552   -0.2068   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1326    1.5991    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 20  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831017
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-17
-4
-12
-13
-8
-10
-9
-7
-14
-5
-11
-19
-2
-3
-15
-16
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.09
-10 -0.2
-11 -0.2
-12 0.1
-13 0.2
-14 0.09
-15 0.03
-16 0.19
-17 0.47
-18 -0.15
-19 0.1
-2 -0.19
-20 0.62
-21 0.19
-22 0.51
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.1
-3 -0.19
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.15
-35 0.37
-36 0.4
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.57
-6 -0.37
-7 -0.44
-8 -0.87
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 cation
-1 8 donor
-5 1 7 13 15 20 rings
-6 12 14 16 18 19 21 rings
-6 23 24 25 26 27 28 rings
-6 6 12 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.5662
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122905596923100262
-10411042 1 17977382738186577674
-10688039 33 17967532328933637420
-10906281 52 18339658801085882350
-1100329 8 18338799026021710194
-11089746 13 18272088323018110653
-11578080 2 17272834657803131906
-12166972 35 18060135457894408761
-12236239 1 18059855069375527471
-12788726 201 17917727793790808216
-12838862 33 18338219553746079248
-13140716 1 18120935263917794496
-13402501 40 18260545611200151653
-13785724 45 17980484460087652670
-13878862 14 18262497257482936173
-14020679 6 17749956673161980827
-14117953 113 18343587313746970278
-14464042 87 18202286883305436304
-14466204 15 18340209583639872113
-14790565 3 18410580590827411956
-14849402 71 18338521949245095449
-15081414 286 18340773649862381303
-15183329 4 18411139138771514769
-15238133 3 18336555996636667268
-15475509 8 18129680616122547436
-15483637 11 18048595920015777869
-15849732 13 17704069594658354526
-1601671 61 18411139142723337354
-16087824 20 18337955593118838373
-16993438 75 17899696761511811621
-18335252 114 18411128126786474733
-18681886 176 18201992253371360067
-20028762 73 18130788936469966543
-20511986 3 18130495401636415017
-20642791 178 17825677917764811220
-21033648 144 18335129947715222663
-21033648 29 17240751884063584501
-21267235 1 18335985260498706366
-21298829 104 18271249327143295745
-21304253 13 18342736312936941192
-21421861 104 17968364685627919578
-21792934 111 18338503171948277392
-21792961 116 17896031062726802870
-22122407 14 18341906194906882425
-23559900 14 18340481279017903529
-24771293 8 18129365164071495368
-255183 451 17984428430494067342
-2838139 119 18413388744421336277
-3178227 256 18334586741373039539
-335352 9 18410012156743839142
-350125 39 18408604768532739837
-3680242 22 18261385646752718210
-397830 11 16299248954290026881
-4017518 198 17274831259572550598
-4073 2 18040721415500788299
-4144715 1 18189628304767000643
-4340502 62 16370724820582473442
-5104073 3 18189047763043688402
-513532 50 17917160424600525406
-58260988 393 14779534687188715628
-58260988 647 14418959667729931920
-6328613 192 18337397152817605540
-67856867 119 18272366508271477129
-70251023 43 18120094975247728818
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.85
-16.39
-3.29
-0.82
-20.05
-1.24
--0.04
-2.44
--0.64
--2.97
--0.4
-0.76
-0.14
--0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1190.124
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991674.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991674.sdf
deleted file mode 100644
index 4f879c10a550c2129e5744bde6cb4d558c157dbc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991674.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-49830293
-  -OEChem-10062121533D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -0.2162   -5.0681   -0.2590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.0692    1.2697   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2838   -0.7536    0.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0394   -0.6600    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2560   -2.6971   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5462   -0.2310   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6196    2.1634   -0.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3998    0.6803    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6694    1.0037    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3720    1.3894   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8951    1.5724   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9442    0.8043    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6592    1.2015   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0875   -1.3958    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1221   -2.7673    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1585   -1.3642    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3754   -0.6155   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6007    0.7815    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0918   -3.3706   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9636    0.9879   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5904   -1.2126   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8053    1.9113    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4341    3.1544    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8051    3.2160    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5528    1.0334    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6250    2.0505    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7204    0.3908    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5206    1.0616   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2300    2.4641   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8979    2.6497   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1144   -0.2620    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8130    1.1332    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6221    1.8096   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7405    0.1623   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1307   -1.2655    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0241    1.7698   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0400   -3.3381    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8760   -2.2438   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5303   -0.3822   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7353    1.8451    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8622    4.0562    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3117    4.1772    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830293
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-62
-18
-37
-15
-34
-25
-53
-57
-22
-63
-65
-42
-64
-60
-55
-21
-39
-52
-12
-32
-36
-23
-54
-73
-31
-45
-69
-4
-68
-26
-14
-24
-71
-49
-16
-70
-41
-46
-7
-61
-10
-48
-30
-67
-50
-9
-47
-28
-8
-59
-40
-20
-43
-19
-33
-72
-56
-51
-58
-66
-6
-35
-44
-2
-11
-27
-29
-38
-13
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-11 0.28
-14 0.41
-15 -0.15
-16 0.67
-17 -0.05
-19 0.49
-2 -0.68
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.87
-35 0.4
-36 0.4
-37 0.15
-38 0.15
-39 0.27
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 4 5 16 cation
-5 6 17 18 20 21 rings
-6 4 5 14 15 16 19 rings
-6 7 18 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.8134
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17474103679840956418
-10498660 4 18412542093991601081
-10615611 76 17531544177562808236
-10670039 82 18409168822651244596
-10871710 139 18411979183119835277
-1100329 8 17906166609993527135
-11370993 144 13984923118304926980
-11582403 64 16339712043175635674
-11725454 13 16986563559980312882
-12107183 9 18262506028085605898
-12173636 292 18340196470851444807
-12390115 104 18272661125478965657
-12788726 201 17756160233883217422
-13140716 1 17976819019137760675
-138480 1 17547007429537736251
-13911987 19 18263630905489636311
-14114211 68 18196111974706922433
-14251757 5 18267876158333404020
-14251764 75 18198633129174047241
-14508225 48 17478038823335086623
-14739800 52 18050271859758193000
-14767858 380 18267847524150328911
-14790565 3 18409731733933986180
-14840074 17 17530692021549281292
-15042514 8 18049163559878041227
-15163728 17 18338246980831874510
-15183329 4 18336838524634596500
-15297060 5 18342466910844475744
-15575132 122 18040433291366278861
-17818456 19 18337376202657732362
-20101258 96 17471021740189657362
-20775438 99 16545767355424753087
-21133410 127 17825393981535399316
-22122407 14 15864067697639140709
-23366157 5 17974003955817351659
-23559900 14 17910661078235427563
-3091708 16 9482044791752622379
-350125 39 18266457616091659154
-394222 165 18187919526279277442
-474 4 18114743733331693401
-5048184 11 18338519642541527033
-5486654 2 18339077207143880039
-6287921 2 18192436264332431365
-6700243 42 17334257840092292990
-7064713 232 18335974299072429320
-7808743 9 18337391668613671992
-9709674 26 18052252891890165339
-9981440 41 18408321077600558411
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465
-10.27
-4.9
-0.97
-7.19
-5.72
-0
--10.01
-1.64
--2.9
-0.22
-1.32
--0.34
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.034
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991678.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991678.sdf
deleted file mode 100644
index 8092d6e0d687607e603fc263c287c72897dfc5c6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991678.sdf
+++ /dev/null
@@ -1,550 +0,0 @@
-16050450
-  -OEChem-10062121533D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    0.2877    1.5445    2.0394 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5823    5.8347    0.0730 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1375    1.2183    1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2921   -0.8793   -0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1008   -1.6761   -0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9548   -0.7113   -0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1399   -0.0043    0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1010   -0.5262   -2.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9249   -3.5533    0.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9019   -1.2012    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4219   -1.0753    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7122    0.0696    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5659   -2.4127    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9258   -1.4274    2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3823   -0.5504   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0786   -0.7001   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0473    0.4660    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2094   -0.5338   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1395   -1.2939    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6682    1.8473    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0642   -2.2963    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9557   -3.0049   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2979   -0.3489   -2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9017   -0.3544   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8563   -3.8841   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7889    2.3476    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1791    2.7002   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1992   -1.8762    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4224    3.6935    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8127    4.0459   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9343    4.5426    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8789   -1.9846    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9496   -0.2381    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7501   -0.0163    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7448    0.2490   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5809   -2.5692    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9974   -3.3309    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6469   -2.2828   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4407   -2.3745    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9535   -1.4665    2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3990   -0.6328    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1159   -0.8660   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3366    1.1810    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1319   -3.2932   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2397   -0.2072   -3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9324   -0.2164   -4.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7741   -4.9356   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8648    2.3295   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8023   -1.4189    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8253   -1.1472    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8118   -2.7397    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2616    4.0800    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2108    4.7074   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 28  1  0  0  0  0
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- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  2  0  0  0  0
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- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16050450
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-226
-87
-83
-202
-22
-198
-139
-50
-40
-168
-199
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-24
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-21
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-25
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-55
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-203
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-11
-93
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-253
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-13
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-265
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-18
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-147
-49
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-133
-31
-57
-258
-114
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-216
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-97
-58
-248
-111
-246
-8
-89
-134
-247
-149
-86
-119
-64
-163
-33
-44
-37
-90
-96
-120
-17
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-99
-239
-19
-180
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-270
-225
-207
-9
-165
-172
-169
-238
-251
-94
-231
-117
-193
-51
-220
-208
-162
-23
-39
-266
-205
-98
-150
-84
-170
-45
-228
-188
-81
-259
-76
-211
-135
-63
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-201
-230
-41
-178
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-158
-252
-65
-82
-27
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-182
-242
-255
-129
-191
-137
-212
-36
-189
-164
-190
-131
-28
-42
-267
-140
-128
-200
-166
-187
-108
-269
-174
-177
-159
-130
-77
-124
-12
-237
-194
-102
-184
-38
-218
-61
-92
-3
-100
-109
-215
-240
-214
-123
-88
-110
-192
-74
-15
-175
-4
-32
-127
-16
-181
-29
-176
-122
-30
-138
-115
-221
-195
-261
-141
-152
-121
-126
-7
-80
-2
-78
-5
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.72
-17 0.17
-18 0.36
-19 0.1
-2 -0.19
-20 0.05
-21 0.47
-22 -0.18
-23 -0.15
-24 0.16
-25 0.02
-26 0.19
-27 -0.15
-28 0.06
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.19
-4 -0.87
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 0.33
-52 0.15
-53 0.15
-6 -0.62
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 9 acceptor
-3 10 13 14 hydrophobe
-3 5 7 19 cation
-4 4 6 8 16 cation
-5 5 7 15 17 19 rings
-6 20 26 27 29 30 31 rings
-6 5 9 19 21 22 25 rings
-6 6 8 16 18 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00F4E91200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.0084
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17471552353449780144
-10165383 225 17754742954926412452
-10190108 129 18270132218976381890
-12160290 23 17554888767941156844
-12293681 4 18047741607838055501
-12422481 6 17487902198581441179
-12633257 1 18413106190843942599
-13135754 10 17836652924810687894
-13583140 156 18410291441614335015
-13965767 371 16988560148031060134
-14950920 106 18338519754933285603
-14955137 171 18338233886136030346
-15142526 21 17548422956654384705
-15475509 84 18263651658365584037
-15842332 3 17771894189426137631
-17868525 174 18410856538761429057
-19319366 153 17838901782540178689
-20739085 24 18341889714821520024
-21344244 78 18272365378125223787
-21756936 100 17335908257963030228
-21860390 5 18272101503950995255
-23559900 14 17240759619020525407
-23845131 108 17687460582568510723
-3380486 145 18054472921287041046
-350125 39 17182185542284815156
-3552219 110 17896902984127215374
-44802255 64 11885961082317002344
-484985 159 17249767655219363194
-513202 73 17840594699766484414
-6009941 240 17897715462346443589
-6086070 43 18413105065989149607
-621550 5 17894628115252717318
-6442390 28 17470733676590026812
-6703917 75 17179701757896896796
-6786 2 17541673046197084668
-7097593 13 18342734135225160751
-7288768 16 17189253232497513461
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-587.66
-9.93
-5.87
-2.45
-15.44
-7.5
-1.62
--9.06
--7.12
--7.07
--1.33
-1.37
--0.52
--0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1285.278
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991725.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991725.sdf
deleted file mode 100644
index 8feef8d22b9f346afeda7794c999f06595ca22a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991725.sdf
+++ /dev/null
@@ -1,561 +0,0 @@
-22607531
-  -OEChem-10052120443D
-
- 65 69  0     1  0  0  0  0  0999 V2000
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-    2.0787    0.8029    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0752   -0.3822    0.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6454   -0.3710    1.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1639    3.1576    0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4468   -3.9749   -0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7150    2.9520    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3730   -1.6871    0.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6848   -2.2393    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8615   -1.3288    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3036   -0.2939   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2144   -2.6476    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4240    0.2910    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7063   -1.3516    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8568    0.2027   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9525    0.7600    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1226    1.3520   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6071    1.9740    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5458    1.2637   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6611    1.8280   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1534   -2.4278    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2353   -1.5558    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
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-    3.6040    3.2522    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4880    4.3678    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3755    0.3745   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4754    1.2470   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4768   -3.1021   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8550   -1.5310   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7785    0.7110   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9588   -0.6790   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -7.8470    1.6092   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4532    3.4291    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4799   -1.5789    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
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-    3.9912   -0.2257   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9905    1.7924   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
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-    5.2053    1.6513   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1806    2.6518   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1231   -0.6375    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5256   -4.3616   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1344    2.3844    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0215    4.1291    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8341    3.3363   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8893    5.2547    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5967    4.5044   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -4.3517   -3.4332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0482   -2.5994   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9584   -1.1057   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -6.3714    4.5089    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
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-  3  8  1  0  0  0  0
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-  3 42  1  0  0  0  0
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-  6 25  1  0  0  0  0
-  6 30  2  0  0  0  0
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-  7 36  1  0  0  0  0
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- 27 58  1  0  0  0  0
- 28 29  1  0  0  0  0
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- 34 36  2  0  0  0  0
- 34 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607531
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-207
-9
-101
-99
-183
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-23
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-204
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-19
-10
-249
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-90
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-149
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-205
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-166
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-159
-29
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-28
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-124
-30
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-121
-155
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-170
-136
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-224
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-139
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-201
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-34
-8
-118
-148
-211
-115
-14
-55
-92
-25
-123
-140
-70
-77
-163
-186
-112
-236
-130
-64
-32
-244
-209
-20
-214
-151
-219
-189
-12
-82
-191
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.36
-10 -0.18
-12 0.28
-13 -0.15
-14 -0.3
-15 -0.15
-16 0.57
-17 -0.15
-18 0.33
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.08
-22 -0.15
-25 0.16
-26 0.27
-27 0.27
-28 -0.15
-3 -0.73
-30 0.16
-31 -0.15
-33 -0.15
-34 -0.15
-35 0.16
-36 0.16
-4 0.03
-42 0.37
-43 0.15
-44 0.27
-45 0.15
-46 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.62
-8 0.3
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 6 acceptor
-1 7 acceptor
-5 4 10 11 13 14 rings
-6 11 13 15 17 19 20 rings
-6 24 28 29 31 32 33 rings
-6 6 21 22 23 25 30 rings
-6 7 29 32 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0158F6AB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.8772
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.092
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11273773 38 18410012109024457805
-11456790 92 18186795886026022018
-12013929 112 18336846199620693510
-13944108 23 18337955567237615308
-14040222 383 18411702097694640065
-14747282 540 18190745236755768949
-14849402 71 18335142003393490549
-15064981 194 18272092751572777259
-15150948 74 18337668616769095741
-15183329 4 18413112779048753552
-15276724 80 17749385945138713956
-15320467 1 18267862792638226905
-16067689 134 18268722614519998485
-16992727 255 18408609162663760300
-19319366 153 17894908482265502954
-20691028 202 18334012821588087566
-21223535 225 18201706354525301341
-21298829 104 18408887325724644774
-21814621 53 14852427862803560558
-22122407 14 18260838132305363410
-23576562 1 18265900335457950919
-44249763 50 17774707770925618398
-508180 173 18342182188766436144
-5776283 40 18337678623531030040
-5911458 16 18259707791407312462
-6328613 192 18333733541434597790
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-704.22
-23.17
-5.03
-1.3
-13.6
-1.32
-0.32
-13.6
-4.2
-3.81
-0.03
--2.74
-0.17
--2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1545.242
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991734.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991734.sdf
deleted file mode 100644
index 30996c9a109c9ccf01d3c0132ca29ced802b78f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991734.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830922
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    0.0009   -2.2930   -0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9460    0.1443    0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9460    0.1474    0.8443 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    0.3361    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2832   -0.4230    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2837   -0.4220    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2477   -1.6741   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2489   -1.6730   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0006    1.7196    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5197    0.1601    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5197    0.1620    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4839   -2.2465   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4856   -2.2450   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0020   -3.6676   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7214   -0.4486    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7218   -0.4462    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    2.8681    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0012    1.8310   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7026   -1.6449   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7039   -1.6427   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0016    4.1280    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0018    3.0908   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0020    4.2393   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    0.4554    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5359    1.1064    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5354    1.1084    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5390   -3.1777   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5412   -3.1764   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0045   -3.6630   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8541   -4.2530   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8564   -4.2528   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0005    2.7968    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0011    0.9484   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6294   -2.1319   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6310   -2.1294   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0017    5.0222    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0022    3.1776   -2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0025    5.2202   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9550    1.0190    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8187   -0.2998    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9542    1.0232    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8190   -0.2954    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 39  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 41  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 17  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 25  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830922
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.37
-15 0.1
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.9
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.9
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 0.43
-40 0.4
-41 0.4
-42 0.4
-5 -0.14
-6 -0.14
-7 0.1
-8 0.1
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 cation
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-6 1 4 5 6 7 8 rings
-6 5 7 10 12 15 19 rings
-6 6 8 11 13 16 20 rings
-6 9 17 18 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.4171
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.712
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18342744023478962531
-10165383 225 17187595757721201084
-10871710 139 17902833749419911708
-10967382 1 18343020003784603466
-11640471 11 15950178446503521597
-12035759 4 18119278196805264372
-12403259 226 18270680836318065362
-12643181 29 17185590214596608842
-12730499 353 16245479115950279165
-12788726 201 18187360974783245298
-13004483 165 18264200327283441555
-13132413 78 18343022228593025701
-13140716 1 18340206297557731235
-13149001 5 17532945006525591499
-133893 2 17536863738975978381
-13681431 1 18189347920685063232
-14022347 108 18334588914305341922
-14170010 4 18412545406181026041
-14181834 199 18120937462566679149
-14223421 5 18052260587664308362
-14790565 3 18341058526754442520
-14910302 57 18059026003891985838
-14955137 171 18267047074720453203
-15463212 79 16459674550928900245
-1601671 61 18411421734402107489
-16945 1 18202002126920788435
-17357779 13 18338499855843089301
-17980427 23 17988359394525107245
-1813 80 18260554423982237505
-18785283 64 18046361978838671915
-20600515 1 18271810180698521310
-20642791 178 18119256300698024289
-20671657 1 18049445047802203701
-20739085 24 18196964143478816395
-21029758 27 18335140942072104506
-21285901 2 18198909114976013111
-21304253 335 18059307469877750529
-21304303 282 16887457764966497300
-21330990 113 18269562628275150081
-22149856 69 17983860266998935347
-22182313 1 17769930178618823182
-22907989 373 18118689816302939276
-2334 1 18342175600171110795
-23366157 5 17612014280940451762
-23419403 2 17753298106194725644
-23557571 272 18335989649406358038
-23558518 356 17829056415974553578
-23559900 14 17846780702813889490
-238 59 16025345888757967109
-2748010 2 18342171154937890715
-3250762 1 17691408507737516214
-3380486 145 18337390448853087101
-350125 39 18196659488996196842
-4409770 3 18045757049410604340
-5845 1 18190194411589442577
-59554788 170 18270407083671311110
-6443956 14 18411702097388769233
-6992083 37 18341904003903602155
-7364860 26 18051412065387909297
-81228 2 17972900067348453441
-90316 7 18192404503228729602
-9981440 41 17190885608148580072
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-458.39
-6.16
-5.03
-1.18
-0.01
-4.75
--0.29
--3.91
-2
--0.01
--2.13
-0
-0.7
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1020.691
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991782.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991782.sdf
deleted file mode 100644
index d5c2e7e5cfc4b35c28cafbfc2532811c30371cfe..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991782.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-49830499
-  -OEChem-10052120443D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-   -2.8606   -0.6335   -1.1603 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0842    0.7601   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0897    2.0074   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6398    0.2464   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6666    1.7309   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9390   -0.2635    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4443   -0.6055    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8719    0.8618   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2114   -1.6134    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7980   -0.1112    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1968   -1.9783    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1193   -2.4774    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4096    0.7621    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7687    1.0053    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1439    0.3089   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2067    2.0871   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2530    2.2367    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4759    2.9425   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2257   -1.9947    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0152   -2.6905    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2848   -3.5481    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9163    1.2070    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4375    1.6570    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1104    0.3083   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830499
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.08
-10 -0.01
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.11
-18 0.37
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.73
-4 -0.14
-5 0.44
-6 0.09
-7 0.05
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 donor
-5 1 10 13 14 15 rings
-5 3 4 5 6 8 rings
-6 4 6 7 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.0828
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10465860 228 18340495443540516209
-10608611 8 18188489073734662885
-10967382 1 18410012113240102384
-10980938 120 18409730621099366299
-11471102 20 18336543832941040605
-11543360 7 16128091264664763724
-12236239 1 18060699473046957741
-12346645 6 18410575050440601094
-12654215 9 18188202087829432956
-13140716 1 18191866936521653352
-13380535 76 18408885169825375786
-14144814 61 18412545379815097185
-14251717 144 18410288082237733063
-14897335 6 18411979182492093987
-15219456 202 17968653809640424325
-15279307 12 18272367581570378031
-15309172 13 18334015020753566401
-15442244 35 18052821347257911105
-15536298 74 18201439138623780622
-15775835 57 18343023289639923397
-16945 1 18335422352560852674
-18186145 218 18411984645790494159
-19049666 15 17387406827460491837
-193761 8 17832987144427042536
-200 152 18271800263914427655
-20279233 1 17095243601353495371
-20510252 161 17764029459819135834
-20645477 70 18338792300398505831
-21499 59 18409165549521797679
-21524375 3 18335980977498258518
-21639500 275 18336815451231583637
-2255824 54 18338235955567001066
-22854114 111 18410014308332368065
-231179 274 17822002108036515404
-2334 1 17904768034985981076
-23402539 116 18272927245973823732
-23402655 69 18341608184010552757
-23557571 272 15840968083963979787
-23559900 14 18269569398389080596
-23598291 2 18058163938961502079
-25 1 18407477764750197502
-2748010 2 18049450536849457708
-3060560 45 18411698781478792886
-3071541 37 18261398819206476486
-350125 39 17974581495526133777
-474 4 18408605881108221097
-528886 8 18410008862166124354
-53812653 166 18411699915471302616
-57096353 35 18201428208190306759
-63268167 104 18411417285069248481
-7364860 26 18270684156000516678
-77492 1 17988637455071421571
-7832392 63 18199189490641549233
-81228 2 17397822865739821515
-81539 233 18113337505193975354
-8272917 22 18339647716181291239
-84936 182 18202277039187744009
-9981440 41 17265794583656400816
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-301.69
-6.36
-2.14
-0.84
-2.74
-0.63
--0.05
--2.08
--0.48
--1.45
-0.1
-0.61
-0.02
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-662.981
-
-> <PUBCHEM_SHAPE_VOLUME>
-165.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991800.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991800.sdf
deleted file mode 100644
index 2291f3fad2b63ba573d99f4f3ad35149d1521b5d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991800.sdf
+++ /dev/null
@@ -1,431 +0,0 @@
-16050449
-  -OEChem-10052120443D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-    1.1437    5.8867   -1.1417 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4300   -0.0953   -2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7303   -0.8615    1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0502   -2.3920    0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6214    0.7905   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7130   -1.2727    0.5710 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4846   -0.5794    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0743   -0.2925    2.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1543   -1.1151   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4350   -1.2191   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6815   -2.4609   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2019   -0.7097   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0076   -1.2194    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8235   -0.3969    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7558    0.0972    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7866   -2.2995   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3345    1.1050    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7778   -2.1005    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9158   -2.8124    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4903   -1.7488   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5489   -0.0150    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8852   -1.2174   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4351   -2.7975   -2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3302   -3.4900   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6965    2.3359   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7269   -0.6970    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7960    0.4291    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0337    2.4249   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8026    3.4512    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0897    0.2632    3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6549    3.6234   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1816    4.6497    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5473    4.7358   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2884   -0.7295   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4236   -0.9196   -3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3693   -1.0220   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1126   -3.0985   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1626   -2.9946   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1053   -1.0920    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2455    0.3830   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9088   -2.4555    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9898   -3.7895    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7295   -2.5401   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0892   -0.9335   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1849   -0.8586   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7869   -1.6078   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7277   -3.6339   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3284   -3.1473   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9713   -2.0118   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6676   -3.1889    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5657   -4.2651   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1872   -3.9497   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6308   -1.3489    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0348    0.8808    3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1281    1.5671   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3669    3.4011    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4076   -0.3503   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3793    0.5823    4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2228    3.6907   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2652    5.5159    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 57  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 53  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 30  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16050449
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-130
-132
-56
-27
-24
-129
-49
-85
-119
-113
-25
-118
-74
-122
-57
-107
-68
-42
-78
-20
-83
-58
-37
-108
-125
-92
-19
-90
-84
-29
-13
-94
-76
-109
-91
-66
-36
-30
-15
-72
-11
-86
-7
-82
-70
-48
-79
-87
-60
-44
-81
-55
-28
-45
-53
-103
-101
-69
-8
-114
-116
-126
-115
-52
-61
-121
-12
-104
-120
-117
-98
-95
-93
-131
-39
-43
-110
-38
-54
-123
-128
-64
-99
-46
-40
-124
-97
-59
-100
-34
-41
-106
-65
-50
-112
-75
-17
-89
-73
-51
-71
-67
-127
-63
-18
-2
-6
-35
-22
-102
-31
-105
-62
-23
-77
-80
-47
-16
-111
-21
-3
-9
-88
-14
-33
-32
-96
-10
-5
-26
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.2
-11 -0.2
-12 0.16
-13 0.47
-14 0.1
-15 -0.2
-17 0.17
-18 -0.18
-19 0.02
-2 -0.68
-20 0.37
-21 0.36
-22 0.28
-25 0.05
-26 0.72
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.33
-30 0.16
-31 -0.15
-32 -0.15
-33 0.19
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.1
-4 -0.62
-41 0.15
-42 0.15
-5 -0.57
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.15
-59 0.15
-6 -0.87
-60 0.15
-7 -0.62
-8 -0.62
-9 -0.19
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 6 donor
-1 7 acceptor
-3 16 23 24 hydrophobe
-3 3 5 14 cation
-4 6 7 8 26 cation
-5 3 5 14 15 17 rings
-6 25 28 29 31 32 33 rings
-6 3 4 13 14 18 19 rings
-6 7 8 21 26 27 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00F4E91100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.4604
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17476932246496613056
-10369192 42 17701801380545872720
-11297010 23 17830713706732203517
-11331351 85 18202566147001840985
-11488393 25 17470197072277671618
-11607047 403 16682353628654986305
-12623949 98 17417520423256859879
-12788726 201 17969223334898586762
-12988421 55 8934999239777959143
-131258 43 18129956705047114824
-13540713 4 17461430606572789323
-13757389 114 18052267189356668277
-13782708 43 17989198210054552662
-14910302 57 18197779895571140506
-14955137 171 18117867472016155401
-15324884 4 18270943722449095915
-15475509 8 18339359665852347537
-15664445 248 18262508290668045240
-16991981 162 17833297241519949276
-1813 80 18340751720191852013
-19315092 285 16773792640920634935
-19438510 23 12396306967064330870
-20642791 239 17240770596413478085
-21133665 82 17248358537344582476
-23559900 14 18335702814284224659
-23569914 2 12326455092411296495
-3610482 184 17247563233933225430
-376196 1 12179846078306856970
-4017518 198 17692814101191694188
-4353968 344 18337119952546671542
-437795 70 18340478964336434197
-5081480 168 18113615733745057901
-613672 6 18408885161251395346
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-636.1
-12.21
-5.93
-3.09
-1.07
-10.13
--0.6
--17.62
-10.88
--1.91
-3.36
--1.24
--1.12
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1385.893
-
-> <PUBCHEM_SHAPE_VOLUME>
-349.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991818.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991818.sdf
deleted file mode 100644
index 34c62218e476a5489bab39ab8e2a5e67300e9a20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991818.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49831042
-  -OEChem-10062121533D
-
- 46 49  0     1  0  0  0  0  0999 V2000
-   -1.2480   -0.4722   -2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6636   -0.9603   -0.8725 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -3.4522    3.6791   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2790   -0.9960    0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7182   -0.4354   -0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8225    1.0334   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7226   -0.3093   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2871    1.7229    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5730    1.0081    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5658   -1.3162    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8778   -2.2832   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0622    1.6982   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9803   -0.9400   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1100    3.0833    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6708    1.6061    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2087    3.0360   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5295   -2.1437   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2971   -1.3408    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6027   -2.0899   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0490   -0.3222    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1187    3.7307    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8921    0.9523    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0654   -2.1393    2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3710   -2.8883    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1023   -2.9131    1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4309   -2.9604   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0799   -2.7927   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9210    1.1559   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1619   -1.9435   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9263    3.6860    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6038    2.6032    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5965   -0.0380   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9114   -1.5516   -3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5110   -1.6638   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6674   -3.1317   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4938   -0.7495    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8388   -2.0989   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2042    4.7795    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7068    1.4541    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8558   -2.1591    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1780   -3.4916    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7003   -3.5350    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2469    3.1661   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5557    4.6512   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3941   -1.9257    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0554   -0.5421    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 43  1  0  0  0  0
-  3 44  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 45  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 18  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831042
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.68
-10 -0.14
-11 0.37
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.1
-18 -0.15
-19 -0.15
-2 -0.84
-20 0.1
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-28 0.15
-29 0.15
-3 -0.9
-30 0.15
-31 0.15
-32 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.9
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.4
-46 0.4
-5 0.94
-6 -0.14
-7 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-6 10 18 19 23 24 25 rings
-6 2 5 6 7 8 9 rings
-6 6 8 12 14 16 21 rings
-6 7 9 13 15 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.305
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.862
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-108634 29 18410293567290577103
-10906281 52 18413113853139224565
-11578080 2 17698765503316106068
-12160290 23 18043837315404846319
-12293681 25 18056492663696288215
-12293681 4 18409442610010755791
-12363563 72 18116440434181645802
-12553582 1 17908130324638170564
-12788726 201 18116174262431314593
-13134695 92 17903074774426393383
-13140716 1 18342453751217609528
-13149001 5 17766301789692605734
-13965767 371 17844547688448146410
-14787075 74 18269542854715841413
-14790565 3 17111009799148659293
-14840074 17 17693090078272246920
-14866123 147 18262230006884034923
-14955137 171 17543635687417207840
-15420108 30 17481723256876644273
-15775530 1 17985005716309090606
-15927050 60 18048311146245383427
-16945 1 17841977906557319852
-17980427 23 17702401722172874803
-17980427 26 17401191279830739693
-1813 80 18126305257132828374
-19319366 153 15891416593386381472
-20567600 347 17611755505082516337
-20600515 1 17751372887135876499
-20739085 24 17983598551883884386
-21041028 32 18192145117052693344
-22182313 1 17917439666547637222
-23419403 2 17827898939657925343
-23558518 356 18337665322154282453
-23559900 14 17169537730701791806
-2748010 2 18273207621370451812
-3493558 16 16880182575524272805
-35225 105 17753081352100816769
-352729 6 18271801281569086112
-3759504 43 18116995481521771148
-376196 1 17697286566120711224
-5104073 3 18339062840868373640
-59444896 2 15322890278203982188
-59755656 520 18043521707769237588
-81228 2 18262256434028432751
-9709674 26 18199462182573358206
-9981440 41 17985524698982911338
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.68
-6.27
-4.6
-1.84
-5.03
-4.49
--0.52
--3.47
-2.96
--4.21
--0.14
--0.35
--1.76
-1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1095.98
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991846.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991846.sdf
deleted file mode 100644
index eaf9d336c043fa6ebad144d5239df31244a08fa8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991846.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-49830744
-  -OEChem-10052120443D
-
- 46 48  0     1  0  0  0  0  0999 V2000
-    2.2514    0.9076   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8049    1.4077   -1.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3555    3.6065    1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9383   -1.2611   -0.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6130    0.5901   -1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.0201   -0.6005   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5391    1.4821   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9025   -1.5674    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1022   -1.3732    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6703   -2.6552   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1831    1.6250   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0696   -2.2670    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6378   -3.5489   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8374   -3.3548    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1158    1.1461   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1795    1.8961    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3637    2.8496    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8932    3.1087    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5468    1.4239    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9155    0.1360   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3043   -0.3462   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3314    0.5422   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5925   -1.6917    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6195    0.0392   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9138   -2.0949   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2440    0.2045   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4411   -0.2348    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8376   -1.1582   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7627    1.6301    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5568    2.4525   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5208    0.8418   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5791    2.1573   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2743   -0.5334    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2854   -2.8156   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4465   -2.1158    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4564   -4.3954   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0332   -4.0504    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2595    0.1943   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3288    3.3162    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6763    3.7432    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3014    2.1957    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1669   -0.6484   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1733    1.5982   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8200   -2.4165    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4558    0.6896   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1915   -3.1334    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 31  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 34  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 20  2  3  0  0  0
- 19 41  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830744
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-23
-110
-45
-17
-95
-7
-118
-24
-64
-49
-84
-37
-112
-25
-74
-94
-101
-106
-15
-44
-67
-91
-66
-69
-43
-30
-68
-10
-102
-55
-90
-103
-111
-62
-72
-65
-115
-32
-78
-21
-88
-121
-61
-92
-11
-36
-76
-41
-113
-57
-8
-114
-120
-19
-87
-42
-105
-117
-59
-13
-80
-20
-48
-82
-35
-26
-18
-60
-33
-38
-51
-63
-109
-4
-56
-9
-28
-27
-47
-81
-85
-96
-107
-71
-22
-116
-53
-16
-83
-3
-119
-34
-12
-77
-73
-98
-75
-54
-108
-2
-40
-52
-39
-31
-100
-58
-46
-14
-79
-97
-104
-6
-29
-89
-5
-99
-86
-50
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-10 -0.15
-11 0.08
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.03
-17 0.16
-18 0.16
-19 -0.18
-2 -0.99
-20 -0.18
-21 0.03
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-3 -0.62
-31 0.36
-32 0.36
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 0.27
-6 0.14
-7 0.28
-8 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-6 3 11 15 16 17 18 rings
-6 4 21 22 23 24 25 rings
-6 8 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.0355
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11135609 187 18261679289172006692
-11315621 136 18265337214312875862
-11443803 9 18188211018422533196
-12107183 9 18200323118012495345
-12553582 1 18272355490846672998
-13150687 139 18042987518177957972
-13631057 29 18341618071199516560
-14681490 219 18408885122881311929
-14840074 17 17775278349115069271
-14931854 50 18334584537970557118
-15003188 105 18188489073682409162
-15110567 62 18408884057376079171
-15183329 4 18409444766200545229
-15324115 91 15864065421369770499
-15537594 2 18272649082169004847
-15927050 60 17766273563447182308
-16993438 75 17606413295462821163
-17492 89 18124314909248451790
-17909252 39 18342173341144375106
-19026451 147 18187918422831300314
-19319366 153 18334292106622529646
-20028762 73 18339079281866752654
-20567600 70 18411133654087734907
-21285901 2 17603860083507303749
-21703447 108 18130217255065083633
-23559900 14 18262513823113851753
-25222932 49 18271239525431567943
-2838139 119 9079114436881170561
-3004659 81 18259701185737022551
-314194 84 18411706495477192721
-3421961 26 18342451577974609777
-4073 2 18190462856326207529
-46194498 28 17458625661482887853
-463206 1 18338515356295936955
-4756261 7 17973972130896056314
-6697151 62 17916564541392369509
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.68
-14.99
-4.41
-1.05
-20.51
-0.35
-0.17
-7.52
--4.58
--2.99
-1.07
--0.97
-0.07
--1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1056.371
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1991867.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1991867.sdf
deleted file mode 100644
index 1dfd9a67ca305daffa798a1cc65debdbb27241c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1991867.sdf
+++ /dev/null
@@ -1,147 +0,0 @@
-49831028
-  -OEChem-10052120443D
-
- 13 14  0     0  0  0  0  0  0999 V2000
-   -3.6128   -0.3682    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8551   -1.6417   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0441    0.8311    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0246    1.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3483    1.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6323   -1.5147    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3270   -0.4400   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6787   -0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0131    0.9041   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9037   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0003    1.1636    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4044   -2.5052    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6335   -1.3393    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831028
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-13
-1 -0.12
-10 0.5
-11 0.27
-12 0.4
-13 0.4
-2 -0.11
-3 0.21
-4 -0.71
-5 -0.57
-6 -0.9
-7 0.08
-8 0.03
-9 0.5
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-3 4 5 9 cation
-5 2 5 7 9 10 rings
-5 3 4 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-10
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.8508
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.876
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12032990 46 18339085882371175855
-12423570 1 13576852159198651118
-13380535 76 18265608977851305370
-14325111 11 18410575119613602497
-16945 1 18338517559371150885
-20645477 70 18411132550735100015
-20871998 22 18199475350679876270
-21040471 1 18194683889242764641
-23402655 69 18340757218230026309
-23552423 10 18190462846923915510
-241688 4 18265896847955218208
-2748010 2 18338228250395275972
-29004967 10 18334860549353189048
-5084963 1 18273213067182975403
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-191.59
-4.04
-1.68
-0.6
-2.33
-0.06
-0
-0.76
-0
--0.62
-0
-0.07
-0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-396.176
-
-> <PUBCHEM_SHAPE_VOLUME>
-111.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992042.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992042.sdf
deleted file mode 100644
index e9f8236925b8c35806e16faaf5c4de12dc0a922c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992042.sdf
+++ /dev/null
@@ -1,431 +0,0 @@
-23740938
-  -OEChem-10062121533D
-
- 56 61  0     1  0  0  0  0  0999 V2000
-   -7.9180    3.7730   -0.8293 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3187   -1.7934    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7535   -0.5230    1.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3973   -0.5398    0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7411   -1.0715   -1.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1730   -0.4873   -1.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4363   -1.5598    0.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.7440   -2.2441   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6764    0.2647   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9654   -1.7109   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9313    0.2060    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1774   -2.6658   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0135   -1.9798    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8693    1.0592   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3635    0.9444    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2852    1.7734    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0399   -1.0663    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3171   -3.2793    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5258    1.7069    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6723    1.1945   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4512    2.5574    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3699   -1.4525    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6471   -3.6654    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8290    1.9780   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6736   -2.7520    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2199    2.6580   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7850   -0.7412    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6090    0.4453   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8686    0.5774    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1295    1.4374   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6487    1.7016    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9096    2.5615   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1692    2.6936   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0139   -0.3098   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1749    0.2063   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0776   -2.4213    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4596   -1.9099   -3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0829   -3.0632   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0403   -1.7979   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3111   -0.5630    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5309   -3.6130   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7938    0.9235    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8102   -0.0486   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4713   -4.0026    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8266    2.2555    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4097    0.6878   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7715    3.1040    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8821   -4.6778    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4196    2.0545   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6737   -3.1312    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1175    3.2686   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0647    0.3897   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2582   -0.1822    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1754    1.3616   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6289    1.8056    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5412    3.3301   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 27  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 52  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 39  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 42  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23740938
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-76
-65
-40
-74
-13
-58
-90
-79
-51
-111
-14
-113
-104
-48
-30
-80
-110
-60
-45
-81
-88
-68
-78
-95
-44
-71
-82
-91
-97
-72
-89
-61
-63
-103
-93
-70
-35
-107
-22
-73
-50
-34
-8
-112
-114
-42
-99
-108
-109
-55
-86
-100
-87
-69
-67
-96
-33
-12
-21
-85
-54
-16
-29
-59
-75
-41
-23
-28
-11
-56
-62
-84
-10
-64
-66
-77
-36
-46
-32
-7
-43
-49
-19
-18
-98
-53
-17
-83
-94
-47
-25
-101
-39
-5
-92
-1
-37
-6
-102
-106
-57
-26
-4
-52
-105
-38
-20
-24
-2
-15
-9
-27
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.19
-10 -0.29
-11 0.1
-12 -0.29
-13 -0.14
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.54
-28 0.09
-29 -0.15
-3 -0.87
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.19
-39 0.15
-4 -0.55
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-50 0.15
-51 0.15
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 0.28
-7 0.51
-8 0.14
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 5 6 8 10 12 rings
-6 13 17 18 22 23 25 rings
-6 14 16 20 21 24 26 rings
-6 28 29 30 31 32 33 rings
-6 3 5 6 7 9 11 rings
-6 9 11 14 15 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-016A420A00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.0761
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.941
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040436595029091793
-10055352 69 18202847648560693601
-10190108 129 16226319310598488098
-10675989 125 18267026054897558746
-11062273 29 18195240006062624311
-11409948 41 16199604476710407620
-11578080 2 18408605881435730310
-11720765 8 17909552752971536726
-12422481 6 16588571007949187191
-12440610 7 18338242660080048847
-12778500 126 18186794782667566242
-12988421 55 17603853525520062195
-13540713 4 18339662108027038634
-13627167 48 17987525818994186401
-13627175 4 12751231528825364061
-14395042 24 17531823471719479843
-14747281 78 17917167008658542247
-14931854 50 17775005674231169913
-15082195 135 17346041060961365194
-15183329 4 16056879114002313169
-15198563 99 17910942867230749751
-15803439 3 17203323429685081575
-17899979 129 18059301950596997863
-19053607 189 18260842508881897630
-19304671 126 18128821846344732901
-21033648 29 18261119564912571487
-21424621 283 18334014991021429755
-21781055 127 17458908258723084652
-21867126 195 8358253727064660712
-21968339 14 17561074787741494762
-22121540 332 18343301449282041204
-23522609 53 16951700280057993116
-23569914 152 17628370268239370118
-24771293 8 18334574655604555269
-25269216 80 17488730282294896023
-2748736 6 18334284362896351173
-3004659 81 13470681534462924507
-3388396 114 17346606256971875121
-3459 39 18187069672689343239
-3504750 166 10737295641540884561
-3862424 121 12966547847057565805
-3918712 181 18335698296269474613
-4046055 4 17047097374047954814
-4066623 53 18127978507946497916
-44249763 50 18129647712668366059
-44317340 157 18059575750894671999
-504579 68 15769776845148964809
-5109719 28 18336272275962117289
-5219985 13 18335135376369813523
-5718773 13 9799691498088912105
-58902169 19 14548473456482465059
-6086070 43 17203608242125491558
-636775 72 18264768942315076560
-6636798 310 14924243650784501097
-9658208 31 18334305249243787995
-9849439 229 18187922851148219379
-9980921 177 18261663771755275602
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-656.02
-22.02
-4.27
-1.84
-24.03
-0.55
--0.11
--28.42
--3.05
-2.7
--0.34
--2.59
-0.28
-4.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1478.738
-
-> <PUBCHEM_SHAPE_VOLUME>
-343.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992073.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992073.sdf
deleted file mode 100644
index 8347b55e8acc93ffd5fc4e856da93bd4d722aeda..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992073.sdf
+++ /dev/null
@@ -1,538 +0,0 @@
-49830715
-  -OEChem-10062121533D
-
- 49 53  0     1  0  0  0  0  0999 V2000
-   -3.6300   -1.3574   -0.2145 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0824   -2.2613    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9746   -1.8601   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6453   -0.1341    0.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5520    0.1268   -0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2165    2.1144   -1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8408   -1.5877   -0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3318   -3.0155    1.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3858    2.4904    0.2798 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1215    0.9121   -0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.2404    1.1109    0.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8974    2.2121    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7527    0.4922   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1560   -0.4935   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3806   -1.3463   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1246   -0.2161    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1291    3.1496    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6645    1.1358   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5560    4.4798    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7483    0.4730   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4766   -1.1047    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5135    1.7097   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6273   -1.8689    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8859   -0.4263   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4600   -1.7703    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0203   -2.9645    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1883    3.1571   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8299    1.0813   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2036    0.5679    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2629    2.1225    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4448    3.0400   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6012    0.9207   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6217   -0.5910   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0791    0.1888   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1754   -1.2160   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3066   -2.3591   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8651   -0.4571    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7486    0.6659    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0041   -0.4087    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0260    2.4938    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2095    3.3170    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6246    4.3590    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1116    4.9671    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4392    5.1541    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1990    2.3331   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8275   -0.1181   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4382   -1.4828    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9702   -3.7806    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6031   -3.7894    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830715
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-128
-265
-178
-118
-89
-230
-18
-222
-254
-85
-115
-262
-193
-268
-242
-11
-223
-13
-129
-188
-156
-137
-17
-94
-106
-100
-127
-169
-219
-185
-53
-68
-266
-34
-24
-154
-250
-65
-208
-163
-246
-44
-255
-108
-82
-256
-113
-226
-126
-51
-257
-220
-234
-233
-131
-71
-70
-232
-74
-19
-210
-172
-182
-247
-207
-101
-186
-47
-25
-52
-99
-109
-224
-38
-249
-217
-140
-117
-181
-138
-202
-31
-183
-209
-267
-84
-149
-191
-14
-141
-211
-37
-112
-67
-8
-136
-80
-102
-229
-90
-179
-153
-258
-252
-62
-116
-218
-146
-73
-251
-248
-189
-203
-166
-4
-206
-174
-41
-238
-103
-39
-2
-43
-42
-164
-204
-200
-162
-26
-91
-114
-177
-263
-167
-50
-87
-81
-5
-104
-170
-123
-105
-55
-245
-173
-120
-190
-240
-78
-28
-119
-194
-180
-237
-3
-15
-176
-142
-150
-111
-196
-77
-244
-33
-184
-40
-133
-27
-56
-216
-235
-75
-7
-253
-243
-187
-97
-66
-152
-130
-205
-199
-6
-241
-214
-83
-197
-107
-86
-12
-192
-61
-122
-46
-98
-151
-231
-171
-60
-54
-45
-145
-10
-195
-32
-157
-212
-20
-264
-155
-16
-132
-139
-215
-239
-59
-134
-148
-198
-213
-228
-161
-121
-96
-261
-22
-159
-221
-160
-58
-36
-29
-125
-57
-23
-175
-48
-49
-135
-158
-124
-165
-88
-72
-260
-21
-143
-95
-93
-79
-30
-225
-147
-9
-63
-64
-35
-236
-144
-110
-259
-227
-69
-201
-76
-92
-168
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 1.41
-10 0.36
-11 0.18
-14 -0.08
-15 -0.2
-16 -0.2
-18 0.01
-2 -0.65
-20 -0.24
-21 -0.08
-22 0.08
-23 -0.03
-24 0.47
-25 -0.15
-26 -0.3
-3 -0.65
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.1
-39 0.42
-4 -0.91
-45 0.15
-46 0.06
-47 0.15
-48 0.27
-49 0.15
-5 0.38
-6 -0.57
-7 -0.58
-8 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 19 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-3 5 6 18 cation
-5 5 6 18 20 22 rings
-5 8 21 23 25 26 rings
-5 9 10 11 12 13 rings
-6 5 7 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.8442
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.127
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17972584507496081267
-11135609 187 18042133222743261348
-11578080 2 17833237876556213736
-12107183 9 17903073335775951145
-12293681 160 18123488317154687316
-12516196 113 18272086119488715699
-12553582 1 18272356582074548615
-12788726 201 18269838631811639849
-13009979 54 18195800761656073514
-13533116 47 18265889341376121631
-13631057 29 18339925918487958744
-14251757 17 17167869677315573995
-14787075 74 18197498635385349684
-14931854 50 18187931651146033390
-15183329 4 18260259725766469973
-15537594 2 18339648948647404175
-17349148 13 17203331165353158287
-17492 54 17458923586711699974
-17492 89 18196089937229973670
-17980427 26 17839724199905009293
-18222031 100 17632021939539051605
-19319366 153 18335699511401782590
-20028762 73 18411136914322068022
-20645477 70 17894345592272194487
-20832881 197 18412265064822597409
-21033648 29 15482675637548138489
-21250096 35 18413106173758297839
-23559900 14 18116147951868244085
-23598288 3 18056473954818675165
-2871803 45 18260268559638653750
-3004659 81 18187362129644345687
-314194 84 18410293640468934483
-3411729 13 17058637689152265928
-345986 75 18338789006010611243
-392239 28 18342729733384544008
-46194498 28 16878225359037845855
-463206 1 18338794627875426851
-6086070 43 18201988933978922549
-9981440 41 9115130606153284488
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502.27
-11.52
-4.17
-1.4
-13.06
-2.87
--0.21
--8.69
-2.99
--1.1
--2.71
--0.48
-0.43
--1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1079.402
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL199210.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL199210.sdf
deleted file mode 100644
index 39c9049ebc427ce7a32f1c0758ae119fa6a08497..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL199210.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-16085320
-  -OEChem-10062121533D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    1.8967    4.5873    0.7738 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5662   -2.7792    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8959   -3.6386    0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4552   -3.5663   -0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6224   -3.3856   -1.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4608    0.5345    1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3166   -0.9836   -1.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2826    2.7521    1.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0307   -4.5679    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3349   -2.2747    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8093   -4.0591   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1556   -4.1021    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4771   -1.8627    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6047   -3.1422   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6758   -2.9184   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1300   -1.1223   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9023   -1.7893   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4179    0.0148    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1192   -1.5892   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7971   -2.7148   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6484    0.6454    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4385    1.4847    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5547    0.1107   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6253    1.8154    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2250    2.1091    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5988    3.3798    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3906    2.7606    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2089    3.0541   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9983    1.8077    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9032    3.8297   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4718    2.5781   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1150    4.4939   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2572    1.9867   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9002    3.9025   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4714    2.6489   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4009   -4.6171   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7222   -5.5761    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5495   -1.5314    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6676   -2.2159   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1315   -4.0721   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5070   -5.0844    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0239   -4.7596    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8532   -4.1268    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1529   -1.8104    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8464   -0.8712    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2684   -3.1671    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8547   -2.1139   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3222   -4.3827   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1471   -1.4275    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5104   -3.1353   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5370    0.1262    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5364    0.5519   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7757    1.3407    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8396    1.8757   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0106    3.0010    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0695    3.5282   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3234    2.0455    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6772    5.4708   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7023    1.0107   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0668    4.4178   -3.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0828    2.1884   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 29  3  0  0  0  0
-  9 12  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 54  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16085320
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-43
-115
-162
-175
-136
-2
-143
-181
-100
-109
-171
-15
-99
-129
-185
-75
-116
-153
-156
-124
-174
-90
-167
-183
-157
-132
-111
-3
-123
-54
-68
-58
-169
-47
-98
-61
-31
-49
-82
-110
-168
-92
-71
-77
-88
-64
-117
-108
-70
-105
-170
-184
-19
-16
-154
-67
-69
-165
-144
-130
-150
-147
-106
-22
-113
-119
-139
-107
-81
-85
-133
-10
-45
-140
-173
-161
-158
-142
-152
-148
-6
-128
-78
-5
-56
-135
-120
-32
-89
-34
-163
-95
-93
-187
-80
-131
-149
-44
-145
-57
-102
-103
-87
-104
-160
-9
-24
-8
-166
-72
-73
-155
-146
-97
-137
-122
-178
-186
-125
-182
-180
-96
-188
-101
-40
-118
-172
-59
-177
-37
-159
-35
-27
-18
-60
-11
-13
-176
-25
-114
-121
-52
-94
-46
-151
-30
-179
-83
-126
-4
-112
-7
-76
-66
-20
-14
-55
-28
-17
-84
-91
-29
-36
-63
-26
-62
-86
-65
-74
-134
-50
-138
-38
-164
-12
-127
-41
-23
-33
-39
-51
-189
-21
-53
-141
-48
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.2
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.37
-15 0.41
-17 -0.15
-18 0.1
-19 0.31
-2 -0.56
-20 0.16
-21 0.07
-22 0.1
-23 0.16
-24 -0.15
-25 -0.15
-26 0.1
-27 -0.15
-28 -0.15
-29 0.48
-3 -0.81
-30 0.1
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.87
-48 0.4
-49 0.15
-5 -0.62
-50 0.15
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.15
-7 -0.62
-8 -0.56
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 4 5 15 cation
-6 2 3 9 10 12 13 rings
-6 22 24 25 26 27 28 rings
-6 30 31 32 33 34 35 rings
-6 5 15 16 17 19 20 rings
-6 7 16 18 19 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00F5714800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.1536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.004
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17544210723815178699
-11285246 1 17622454156594047097
-12522641 126 18266444573157436791
-13941206 138 18048883188596343975
-14117953 113 17982451495068505117
-14394314 77 18271241604063805256
-14415361 192 17461418261786883867
-15160629 57 18194699081212562585
-15351339 4 18127411378414540320
-17627616 140 18338238283797608102
-20642791 178 18271250405205993121
-21792938 131 18125990797346114667
-474144 1 18411703196879161702
-508706 21 16321178984616006542
-6608658 132 17977118868444006302
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.38
-12.21
-8.67
-2.21
-3.96
-4.04
--0.43
-1.13
--2.37
--12.8
-0.24
--1.07
--1.36
--7.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1481.918
-
-> <PUBCHEM_SHAPE_VOLUME>
-379.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992125.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992125.sdf
deleted file mode 100644
index 060f9cbd820f9d5a4a6be9c812067eee2537ad54..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992125.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-23536094
-  -OEChem-10062121533D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -1.9729   -1.7693   -1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4274    0.2006    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4900   -1.9146   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0138    0.8455   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8273    1.6965    0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7191    3.1494    0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3337    2.6010    0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4955    4.0462    0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7615    0.1243   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8416   -1.2533   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3542    1.1555   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6242   -1.5459   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7724   -0.5088    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3809   -2.8803    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6908   -0.8724    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2950   -3.2077    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1440    1.9519    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4517   -2.2033    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0438   -4.6272    1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0642    2.7907    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8336    4.1495    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1329    1.4585   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4002    1.3889    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6576    0.3954   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4494   -0.7374   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1920    0.2562    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7166   -0.8069   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6682   -1.6179   -2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5201    0.6998    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3526   -2.9648    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7308    0.3872   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0271    0.1160   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9487   -2.0063   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7278   -1.3127   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0777    1.1842    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3899    2.1340   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0511   -3.6637   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0225   -0.1315    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6052   -2.4366    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5066   -4.6957    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9851   -5.1736    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4478   -5.1226    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2401    5.1401    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8495    3.4370    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7752    2.2140    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6961    0.5012   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6301   -0.7975   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0968   -1.5266   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4464   -2.5371   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3810    1.7635   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6254    0.1356   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4349    0.5796    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3277   -3.3491    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6277   -2.6150    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0282   -3.7762    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 17  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 37  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23536094
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-13
-17
-38
-33
-23
-60
-44
-31
-34
-22
-4
-66
-54
-6
-24
-55
-16
-7
-27
-20
-5
-14
-32
-36
-43
-12
-9
-63
-64
-42
-21
-15
-41
-3
-29
-58
-52
-8
-62
-56
-59
-40
-11
-47
-28
-50
-65
-61
-10
-18
-45
-35
-30
-57
-25
-49
-48
-39
-51
-53
-19
-46
-26
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.36
-10 0.14
-11 0.37
-12 -0.14
-13 0.1
-14 -0.15
-15 -0.15
-16 -0.14
-17 0.72
-18 -0.15
-19 0.14
-2 -0.36
-20 0.72
-21 0.47
-22 0.1
-23 -0.15
-24 -0.15
-25 0.08
-26 0.08
-27 0.08
-28 0.28
-29 0.28
-3 -0.36
-30 0.28
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-43 0.15
-44 0.4
-45 0.15
-46 0.15
-5 -0.62
-6 -0.62
-7 -0.6
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 7 donor
-4 4 5 6 17 cation
-4 5 7 8 20 cation
-6 12 13 14 15 16 18 rings
-6 22 23 24 25 26 27 rings
-6 4 9 10 11 12 13 rings
-6 5 6 8 17 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-016721DE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.7103
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11421498 54 18188780440110545292
-114674 6 18266734882195709136
-11578080 2 17459179686725915541
-12107183 9 18198915717127205161
-12553582 1 18340475669526805604
-12655364 131 12151132856666577937
-13583140 156 18336255838826694775
-13692114 37 17478317000119454352
-13726171 33 17914632570317689600
-14279260 333 18118402840064829386
-150020 26 17125913193509800942
-15403338 16 18190175694512434943
-15537594 2 18411708668282238375
-17809404 112 17833786630655238682
-17909252 39 18200037223240201314
-19319366 153 18334018293972677814
-19930381 70 18335978787318307963
-20715895 44 10342637474025599590
-20764821 26 18046348797336237674
-21133410 38 17261051320733870251
-229767 44 15740764770145191802
-23379529 103 17839751361589490406
-23559900 14 18341045311419426665
-345986 75 18130221537199673161
-3737641 26 18335992956230541058
-44880168 125 17130703860508844614
-463206 1 18408328786813490866
-57527585 21 15145231026279309206
-5776283 40 18051145979944295452
-7097593 13 18411974758997305229
-86090 222 17679589110406642235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.87
-11
-5.24
-1.38
-10.69
-0.7
-0.49
--3.32
-0.88
--3.59
--2.12
--0.41
--0.99
--1.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1243.095
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992220.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992220.sdf
deleted file mode 100644
index 47ab276e4f21c9bb0b41d0e788228f662892d72c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992220.sdf
+++ /dev/null
@@ -1,344 +0,0 @@
-49830309
-  -OEChem-10062121533D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    3.5688   -4.8288    0.7312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0175   -0.2594    1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2371   -2.1285   -0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5179   -0.1141   -0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1169    1.5137   -0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6357   -0.9240   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6066   -3.3323   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8886    1.8351    1.4142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3567    3.7579    0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9722   -0.9196   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7798   -1.3231   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1054   -1.2291   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4859   -0.2705    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2733   -1.9838   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6388   -1.0476    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0578   -2.1282   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5898    0.3250    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8986   -0.9607    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2371    2.1899    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5323    0.3126    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8704   -3.2953    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5730   -2.1279    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3437    1.5370   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4888    0.5263    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2038    2.4653    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8066    2.9982    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5387    1.9773   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6572    3.3077   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5576    4.1270   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3017   -0.2158   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4792   -2.0174    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4800   -0.2850   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7251   -1.8107   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6856   -0.1506    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8351    0.7432   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0888   -2.0715   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9520   -3.0069   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2559   -2.0038    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0072   -0.4923    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6914   -3.0294   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1994    0.4828   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6919    1.9293   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6798    2.8432   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9838    1.4444    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5923   -2.1525    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9242   -0.1191    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6637    3.5227    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0530    3.7431    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3718    2.3584    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5808    2.2702    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8457    1.3157   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0574    3.6943   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6628    5.1670   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830309
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-16
-7
-66
-28
-35
-37
-39
-29
-40
-53
-54
-42
-26
-59
-21
-13
-10
-19
-38
-45
-31
-18
-58
-56
-50
-68
-49
-12
-41
-52
-47
-5
-64
-4
-32
-61
-70
-24
-44
-69
-20
-36
-25
-8
-30
-14
-67
-63
-2
-33
-60
-22
-34
-23
-46
-9
-48
-55
-6
-17
-11
-57
-27
-65
-62
-71
-15
-3
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.37
-11 0.3
-16 0.72
-17 0.69
-18 0.36
-19 0.3
-2 -0.57
-20 -0.05
-21 0.49
-22 -0.15
-24 -0.3
-25 0.11
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.87
-4 -0.73
-40 0.4
-41 0.37
-42 0.37
-45 0.15
-46 0.15
-5 -0.73
-50 0.27
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 -0.62
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 acceptor
-4 3 6 7 16 cation
-5 8 20 23 24 25 rings
-6 10 11 12 13 14 15 rings
-6 6 7 16 18 21 22 rings
-6 9 23 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-48
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.4751
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.136
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18340495572733147373
-10674148 151 18266474273051721492
-10763959 59 18057051215914109759
-10917259 69 18120380019870510772
-10937287 8 18048878790982414326
-12061779 8 17058683744740624889
-12107183 9 18197775493198370731
-12422481 6 18113617868265189725
-12633257 1 17095796741137401882
-13785724 45 18051979121393908294
-13878862 14 18267001896228407621
-14114211 80 17899427660039741716
-14251764 75 17974013039573163924
-14790565 3 18194685005955789437
-15348495 7 18187374190777819483
-15439362 3 18339929346278108172
-16992787 43 18409454662164320230
-17810953 82 18410576201471075276
-20511986 3 17917417761438869801
-20715895 44 18411134732024435945
-21315764 268 18190460459766319253
-22122407 14 18340781347150703473
-23559900 14 18335422326876211603
-245318 6 18262528116232256973
-24771293 8 18199162106827310994
-373842 8 18337671889629250485
-397830 11 18114756997071691467
-4409770 3 16968571894960100966
-474 4 18264757934756748710
-5104073 3 18334295349602315755
-57724786 102 18411979131416645287
-6058803 2 18199729471010528831
-633830 44 18269836578870410190
-68570916 9 18413670198234602683
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.94
-15.64
-5.67
-1.48
-31.38
-0.27
-0.26
-12.51
--6.66
--8.29
-0.19
-0.49
-0.42
--3.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.813
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992231.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992231.sdf
deleted file mode 100644
index f9ddc255d66aa0315b2d7612171887cad5427a32..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992231.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-49830520
-  -OEChem-10062121533D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    4.7325    3.2001   -0.3046 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5176    1.1361   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3429   -0.6489   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0533   -0.9706    0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5142   -1.8699   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2347   -1.3879    0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3362   -3.1959    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0030   -3.6579    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0862    0.4416    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1990    1.1407   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9861    1.1368    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0781   -0.5811   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2118    2.5350   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0016   -1.8955    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9988    2.5312    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1861   -2.3275    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1117    3.2303    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3758   -0.3718    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3394    0.4869   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3645    0.4439   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9347    0.9054    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8983    1.7641   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1958    1.9734   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2830   -4.0186    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9643   -1.4177    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1216    0.6373    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0576    3.1100   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1922   -2.6244   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1467    3.0726    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1211    4.3161    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9617   -1.1955    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3466    0.3611   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9448    1.0689    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3272    2.5942   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4921   -5.0810    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2969    0.6608   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 27  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830520
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-107
-77
-111
-82
-56
-6
-44
-92
-67
-57
-51
-70
-54
-38
-12
-20
-25
-36
-110
-88
-35
-115
-47
-104
-64
-17
-91
-15
-14
-41
-86
-78
-120
-116
-43
-113
-119
-7
-79
-9
-102
-108
-48
-13
-85
-94
-73
-100
-21
-103
-105
-8
-29
-69
-71
-31
-101
-93
-72
-52
-66
-32
-37
-59
-114
-50
-63
-87
-42
-97
-90
-83
-80
-118
-81
-46
-117
-62
-61
-89
-53
-65
-109
-68
-39
-45
-55
-112
-96
-40
-98
-18
-16
-95
-27
-4
-106
-11
-24
-28
-34
-22
-58
-33
-84
-30
-49
-19
-74
-99
-75
-10
-26
-76
-23
-5
-60
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.19
-10 0.09
-11 -0.15
-12 0.1
-13 -0.15
-14 0.72
-15 -0.15
-16 0.72
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.63
-21 -0.15
-22 -0.15
-23 0.19
-24 0.47
-25 0.4
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.5
-4 -0.6
-5 -0.6
-6 -0.62
-7 -0.62
-8 -0.62
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 20 anion
-4 4 6 7 14 cation
-4 5 6 8 16 cation
-6 12 18 19 21 22 23 rings
-6 6 7 8 14 16 24 rings
-6 9 10 11 13 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.1198
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.846
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18336540534765048175
-10411042 1 17257937520935904170
-10498660 4 18339651156297198852
-108634 29 18271816756509658244
-11135609 187 18410853287614072073
-11370993 70 18409448068360424284
-12403260 363 18338790109653889882
-12788726 201 17828758779215789306
-13583140 156 17167864170645195880
-13617811 41 18338502102623447593
-138480 1 17545324073177988226
-14466204 15 18048593721313645754
-14767858 380 18269258197400005815
-14787075 74 18272928349580043181
-14790565 3 18341621374045386785
-14932702 115 17983025736607719776
-15840311 113 18050297960490721461
-17492 89 17980198587644387319
-19319366 153 18339067217161025007
-19591789 44 18194687201364209075
-19930381 70 18265052423099283225
-20101258 96 17254568604159662026
-20715895 44 18262228928952757605
-22113638 7 18262520423803515404
-22393880 68 18053950554368862156
-22749437 52 18409454652598101520
-23227448 37 18338800125306439318
-23559900 14 17978785714769619891
-245318 6 17896055363250948116
-3117164 225 18338219541393655336
-352729 6 18337966665512541146
-474 4 18336547101485252643
-5312544 6 18337107869479009135
-6328613 192 18261683640790756180
-6371009 1 18338502059277408400
-67856867 119 18121489168364583755
-9709674 26 18341339885650432838
-9981440 41 18408602547918376442
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.99
-9.61
-4.71
-0.82
-1.21
-2.91
-0.01
--7.06
-1.86
-0.65
--0.44
--0.25
--0.2
--0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-983.979
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992242.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992242.sdf
deleted file mode 100644
index f43170ee842b15cf5a8ddd9ffa94aa8919cae8d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992242.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-49830388
-  -OEChem-10062121533D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    7.1090   -1.3090   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1742   -0.8426    0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2122    1.1046   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5051    0.8329   -0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7040   -1.4162   -2.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2935    0.3143    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8805    0.5171    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0665   -0.3265   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4305   -0.5117   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4323    1.6854   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9646   -0.4555    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9011    0.7442    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1522    0.9088   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8115    0.3095   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0683    1.8813   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6004   -0.2596    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2894   -1.4507    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1980    0.5230   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0503   -0.0838    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9099    1.0385   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0014   -0.9351    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2618    0.5469    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3877   -0.7216    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7296   -0.8637   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2910    0.2482    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4924   -2.7818    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3718    1.3032   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1331    2.4534   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2986   -1.3718    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3164    1.2390    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7331    2.7965   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0435   -1.0585    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7631    2.0101   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1962   -1.5519    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1120   -0.2355    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7193    0.8870    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3926   -1.1220    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7440   -0.8612   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4616    1.9798   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4487    1.7449   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5299   -2.9208    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8630   -2.8831    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2416   -3.5807    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1838    0.6398   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1056    1.9186   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7437    1.9577   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 19  2  0  0  0  0
- 10 15  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 22  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830388
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-7
-15
-21
-18
-8
-16
-4
-9
-6
-20
-10
-1
-12
-19
-3
-5
-17
-14
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 0.18
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.12
-14 0.12
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.14
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.14
-25 0.69
-26 0.14
-27 0.14
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.37
-5 -0.51
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 1 5 8 9 24 rings
-6 14 17 18 20 21 23 rings
-6 6 8 9 12 19 22 rings
-6 7 10 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F859F400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.5284
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.703
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17825111664638426721
-10299344 5 16732700545626277489
-10638233 991 15430039863541205581
-10951579 204 18194694665453829261
-11181472 205 13985478337955246623
-11315181 36 18060698408428033025
-11524674 6 18201998859274031399
-11719270 70 18409726257492280170
-11963148 33 18113610196963508514
-12741549 16 18130495363726314480
-13533116 47 16702304534076571958
-13617811 41 18186805747239284828
-13668630 136 18410577287986596015
-13685833 64 18060703879435444766
-13782708 43 18265338485639019691
-14068700 675 17676487246202109645
-14170010 4 17918272061084436040
-14294032 229 17605838014832392277
-14344974 204 18196373852255147199
-15183329 4 18113339691390383749
-15301273 46 18272649030455245433
-15419008 47 18343292661099082025
-15419008 91 18339342137590626953
-15510794 2 18273212006495118095
-1577012 14 16588025718769099371
-15840311 113 14117507780402797746
-15849732 13 18272367581269418517
-20157964 124 16988840597322457368
-21150785 3 16588027922055466070
-21267235 1 18260834821592089425
-21315759 40 17167576073066369224
-21344244 78 15338833107314249282
-220451 1 17167857565734502713
-22956985 138 17463112558552793154
-2303208 19 18344151392617055959
-23081809 10 16588022403001651353
-23522609 53 16878803585969049029
-23559900 14 18261670502022203833
-23569943 247 17980771441655555442
-23576562 1 17241907559950321630
-249057 3 18259981588027113181
-3004659 81 18040437710897818116
-335352 9 18040710365240603373
-3383291 50 18411139177648423155
-34797466 226 18412263956826861204
-3633792 109 17632296727399004907
-3663271 9 15626224636806536159
-397830 11 18127963320598995225
-4073 2 17489013985537134894
-4340502 62 17132110260940657774
-58902169 19 16153713145409195734
-59755656 215 18411139108443194655
-9831232 110 18410862048893441678
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.68
-26.79
-1.75
-1.52
-23.14
-0.52
--0.22
-6.45
--2.6
-2.26
--0.03
--3.41
-0.41
-3.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1176.17
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992306.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992306.sdf
deleted file mode 100644
index 6ac51ce4fcdaa49407626678cd618f1fb241958b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992306.sdf
+++ /dev/null
@@ -1,536 +0,0 @@
-49830591
-  -OEChem-10062121533D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-   -8.0267    0.9816   -1.8454 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0262    1.1782    0.0755 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4919   -0.7886   -0.6819 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3329   -2.4306   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5526   -0.0268    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9299    2.3790   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2470   -0.5795   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1030   -1.3679   -0.6289 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8494    0.7606    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6958    3.1578   -0.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3681    0.0621    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7200    0.6025    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2784   -1.6395   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5998   -0.0392   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0032   -2.1714   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2565    0.8051    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9335   -2.4312   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9858   -1.1139    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6084    1.3455    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2959   -2.6970   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3481   -1.3800    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3768    1.4466    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9224   -0.5993    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0367    0.4943   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1654   -1.3728    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0320   -0.1526   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8909    0.8733   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1399   -1.5274    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9492   -0.4400    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7949    2.1693   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7109    4.5015   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6915   -0.6176   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3409    0.9322    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4061   -1.1015   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3942   -2.8464   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5511   -0.4979    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4685    1.8529    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5482   -1.7851   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8010   -3.3136   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8699   -0.9771    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2912    2.0253    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2939   -0.0145   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2661   -2.4675    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7244   -0.5088    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3921    2.9212    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7254    4.7773   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0077    5.1860   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4444    4.5407   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 30  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 27  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 19  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 31 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830591
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-125
-121
-237
-25
-189
-37
-166
-11
-233
-152
-232
-229
-199
-194
-227
-240
-136
-72
-142
-182
-202
-149
-198
-173
-144
-31
-68
-205
-241
-4
-218
-178
-109
-107
-161
-151
-156
-73
-79
-200
-193
-89
-40
-131
-234
-157
-188
-88
-143
-21
-180
-62
-10
-54
-61
-184
-60
-14
-92
-42
-221
-119
-242
-35
-95
-63
-147
-226
-230
-196
-69
-206
-185
-228
-5
-122
-48
-165
-192
-134
-39
-124
-8
-145
-191
-238
-108
-148
-216
-106
-53
-140
-138
-153
-65
-174
-187
-219
-36
-190
-207
-57
-71
-90
-77
-155
-23
-70
-171
-28
-154
-211
-6
-44
-236
-186
-66
-239
-203
-114
-220
-120
-52
-159
-117
-45
-150
-16
-183
-139
-112
-104
-67
-213
-19
-217
-46
-212
-55
-235
-80
-168
-209
-29
-244
-146
-243
-111
-215
-49
-38
-137
-222
-41
-32
-116
-204
-197
-56
-132
-170
-103
-128
-176
-129
-47
-231
-18
-172
-13
-210
-97
-81
-76
-223
-135
-167
-164
-100
-195
-208
-26
-177
-179
-85
-74
-64
-123
-86
-9
-225
-3
-98
-101
-141
-33
-133
-84
-94
-96
-175
-127
-20
-15
-118
-102
-50
-181
-169
-43
-162
-160
-22
-78
-224
-2
-99
-24
-105
-201
-91
-113
-17
-115
-34
-93
-214
-82
-163
-7
-75
-158
-87
-27
-30
-59
-51
-12
-126
-130
-110
-83
-58
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.34
-10 -0.73
-11 0.12
-12 -0.14
-13 0.12
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.69
-24 1.16
-25 0.08
-26 -0.15
-27 0.4
-28 -0.15
-29 0.16
-3 -0.34
-30 0.54
-31 0.3
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.17
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-5 -0.57
-6 -0.57
-7 -0.55
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-6 11 12 14 16 19 22 rings
-6 13 15 17 18 20 21 rings
-6 9 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.031
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17458348532786064182
-10533779 1 18267581498261730288
-10595046 47 17560237999658996843
-10673678 19 18342184396865097526
-10906281 52 17988659466631549651
-11146346 142 17843106267533845836
-11315181 36 18130785626310749435
-11409948 35 10159710075387814021
-11505856 67 17033632712521461318
-11578821 258 18411699843043531765
-117089 54 8429223951938247600
-1200032 147 18115028641063855816
-12522641 24 17531237315414089586
-12539765 74 17916876725110609543
-12888983 3 17749654217508153541
-13782708 43 9367344799683991155
-14117953 113 18272097098211355028
-14142895 15 18411699932988924975
-14429380 56 18408316683621849157
-15131766 46 18265327494738568572
-15183329 4 17846786216887103697
-155225 6 18191593158675437532
-15840311 113 18408605859944459062
-16096371 109 18114187385086489162
-17686467 74 18040718096113060037
-18335252 114 18342181051465161470
-20105231 36 14692567728769235215
-20721686 146 17702092777408772056
-20771845 171 17560808693048160886
-21049683 271 17560793334782764777
-21150785 3 16988556892909800739
-21344244 181 12247680478474317036
-21792934 111 16877941612376804695
-22122407 14 18336276703809486800
-22224240 67 18186800253886987843
-23522609 53 17416991455722631281
-2748736 6 18272090500276333936
-33532 11 9583515413166194725
-3418910 222 17917438618808057257
-397638 26 16008751303810417129
-397830 11 17895490218263218347
-4073 2 18272653420709225543
-4169191 19 18412269436820028537
-4258327 124 18343305902893893175
-44880568 143 18197783207239059797
-45377200 153 13398045649423707013
-4625314 4 18410573963956884863
-5104073 3 17895192277236586482
-54583773 228 18269272525701139847
-57634706 306 18187642535147929819
-5951187 136 18129676321947133500
-60111433 81 17843393232201656184
-6636735 143 16950569929832016665
-70634741 139 18337392742967718179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.61
-28.29
-3.4
-1.45
-36.61
-2.85
--0.15
-19.13
-0.34
--9.51
-1.44
-0.38
-0.23
--2.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1254.125
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992323.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992323.sdf
deleted file mode 100644
index c5da20ede932c7d3a0a3aafba063ee17d4542914..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992323.sdf
+++ /dev/null
@@ -1,202 +0,0 @@
-135451585
-  -OEChem-10062121533D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-   -4.6111   -1.1815   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5414    1.5545    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4433    1.6292    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2865   -1.9473    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3556   -0.6947   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6951   -0.3632    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6741   -0.6865    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7282    1.0355    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3759    0.4887    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9114   -1.0663    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9053    1.7823   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7991    0.5868   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1083   -0.3370   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1027    1.0605   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5861   -1.8612   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9173   -2.1526    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8952    2.8658   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0407    1.6122   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3680   -0.7793   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2081   -2.7701   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135451585
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.71
-13 0.18
-14 -0.15
-15 0.45
-16 0.15
-17 0.15
-18 0.15
-19 0.37
-2 -0.28
-20 0.06
-3 -0.57
-4 -0.57
-5 -0.49
-7 0.12
-8 0.14
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-5 2 6 7 8 9 rings
-6 4 5 7 9 12 15 rings
-6 6 8 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812D3C100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-32.3641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18337387149743658613
-10967382 1 18338799034321338372
-10980938 120 18412263943313847994
-11132069 177 18410566280069988000
-11471102 20 18410006667527545791
-11769659 78 18337105670640532339
-11806522 49 18337389452315400319
-12032990 46 18411985728090792415
-12932764 1 17459469944467744249
-13140716 1 18267863869862018024
-13296908 3 18410856521212060655
-13380535 76 18335138738759247402
-14144814 61 18411138013342104459
-14325111 11 18410573967992908321
-14576447 43 17984688168403350807
-15196674 1 18410575067509589989
-15219456 202 18410008810489496501
-15375462 189 18130786793587149643
-15375462 6 18410293618355489253
-15442244 35 18123189004692765666
-15536298 74 18342739598512712030
-16945 1 18338516451274772325
-18186145 218 17822009761763273215
-19422 9 18342461408990797547
-19591789 44 16100249714830984053
-200 152 18202273728600823591
-20201158 50 18335139817012264507
-20510252 161 18343585131502540081
-20645477 70 18412539886710655655
-21267235 1 18411146822146442343
-21501502 16 18339082588146739833
-21501925 9 18337380570027626754
-221490 88 18409456851526541514
-2334 1 18410855434368907524
-23402539 116 18339069489008281127
-23402655 69 18412537705025128573
-23463225 33 18337671923450035110
-23552423 10 18261957344963599234
-23559900 14 18196082253643893482
-25610 137 18411139160182943777
-2748010 2 18338515235772608524
-2871803 45 18335134298069063823
-335352 9 17978228257741506975
-5104073 3 18410573963935162937
-53812653 166 18200307844243386744
-57096353 35 18411138077687564533
-7364860 26 18342738473405412286
-8809292 202 18187933910246011923
-9709674 26 18410297990685502615
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-288.86
-6.69
-2
-0.6
-2.38
-0.03
-0
-1.22
-0
--0.4
-0
-0.07
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-646.479
-
-> <PUBCHEM_SHAPE_VOLUME>
-154.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992342.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992342.sdf
deleted file mode 100644
index 5f04df5a5aabe899852b40b521a6797b4c026365..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992342.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-49830437
-  -OEChem-10062121533D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-   -4.7287    0.9254   -0.2241 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9673    1.6088    0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0804    1.1396   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6223    1.1617    1.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7516   -1.1618   -0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3183    0.0300   -0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3693    2.2255   -0.6750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0423   -0.8175   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7825   -0.3454    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4015    0.0404    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0188   -1.3083   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2601    0.7825    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0708    0.2411   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4041   -1.1043   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7364    0.6371   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1447   -1.6897    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4120   -0.6998    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1158    1.1517   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7428   -0.3288    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4466    1.5228    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4690   -2.0995    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2927    0.8811   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3038   -2.7929   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0867   -1.3404   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4405   -0.9850    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6168   -1.1204   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9613   -0.7528   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9888    0.9298    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4934    1.6931   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4157   -2.4730    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0460   -1.5528    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4699    1.7411   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3663   -0.9093    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8337    2.3947   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7514   -3.1438    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3861   -3.3810   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7432   -3.0089    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0079   -3.1255   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3440   -1.9827   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2477    2.6863   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5647    2.8413   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1  8  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830437
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-37
-19
-15
-12
-3
-14
-20
-11
-10
-5
-33
-29
-32
-9
-22
-38
-4
-21
-27
-13
-6
-28
-7
-25
-26
-39
-34
-18
-24
-23
-30
-2
-16
-36
-8
-35
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.33
-12 0.2
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 0.37
-28 0.42
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.27
-4 -0.76
-40 0.4
-41 0.4
-5 0.3
-6 -0.71
-7 -0.88
-8 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 23 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 donor
-3 6 7 22 cation
-5 5 6 13 14 22 rings
-6 10 12 17 18 19 20 rings
-6 9 13 14 15 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.352
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-105312 117 15357695280495745771
-10554248 39 17095243597333516670
-10595046 47 18412263921696638729
-11089746 13 17821446846591427696
-117089 54 17905326583474773759
-11796584 16 17989205902715039127
-12236239 1 18343865506619261668
-12821665 9 18263930006679468997
-12969540 114 17312817169676022987
-13288520 33 18131069347117466729
-13533116 47 16950556628808612650
-13631057 29 18201998854889081091
-13668630 136 17917999356372792070
-13690498 29 18411128165936831693
-14251757 5 18270675506343181895
-14461889 52 18201428246977251722
-14466204 15 7925637717541496751
-14528608 73 18409733958705751632
-15142383 8 8935010256585292622
-15183329 4 18260260841835948539
-15348495 7 11527654306751362599
-15461852 350 18413111676096649070
-15537594 2 16128371567331557831
-16993438 75 18042695073206732355
-17834072 33 18412545401015666032
-1813 80 14979953653725210480
-19489759 90 15502381118879125329
-200 152 18201439146928833448
-20028762 73 18268988700987804610
-20281389 69 11891336452287946327
-20645477 70 18338240337092863578
-21054139 6 18411697694667820486
-21150785 3 18336827584208265550
-21196832 93 18119530083932373771
-220451 1 18271812289617050323
-2303208 19 14549022061118704564
-23402539 116 18261112950414814497
-23522609 53 17914645892910824289
-23559900 14 18335421296104984480
-2838139 119 17603303739076530693
-29717793 49 18059581231040365348
-335352 9 18335428968229520726
-3545911 37 17967542242144982352
-4015057 19 18260555562270514209
-4325135 7 18408603665042058295
-5283173 99 17894628123927222853
-59755656 520 16515688835840275771
-7226269 152 12757146870732231151
-7495541 125 17847056679794079008
-8863177 126 17416956408826924943
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.52
-16.96
-2.19
-1.11
-3.97
-0.73
-0.13
-3.13
--6.5
-1.44
--0.44
-0.99
-0.05
--1.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-954.432
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992363.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992363.sdf
deleted file mode 100644
index 625603c351d003703af07d6a91cc57d4966dec6b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992363.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-49830476
-  -OEChem-10062121533D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    4.6724   -2.3378    0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3689    0.0385   -0.9764 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2646   -4.8614    0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4360   -1.6383    0.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2995   -4.0049    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4205   -1.8254    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1648   -0.7931   -0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6656    3.9036   -0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3150   -2.9087    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0452   -4.2671    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0495   -2.5220   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7472   -2.0116   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7179   -2.8178    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1510   -1.6225   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2453   -4.7966    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2922   -3.8910   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8885    1.2633   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0962   -0.4367   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0498    2.3597   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3103   -0.0558    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8311   -1.4572    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2113    2.5740   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5924    0.2015   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4788    1.0018    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0429    1.5163   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9293    2.3167    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1373    2.3447    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1108    3.3884   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2857    3.3584    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2589    4.4020    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9955    4.1827   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8057    5.0093    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3466    4.3870    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5405   -0.9488   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4315   -5.8603    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3051   -4.2851   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4591   -5.8467    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8538    1.0374   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2188    1.5808   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3091    0.0904   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8554   -0.8235    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2538   -0.6081   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4879    0.8466    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0472    1.6645   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2479    3.1041    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8797    1.5527    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2577    3.4109   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1331    3.3474    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5274    5.2027    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7639    3.7381   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1155    3.8149   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1999    5.2589   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8947    5.0255   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5380    4.9619    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2992    5.9756    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4621    5.1763    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6 14  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 34  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 27  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830476
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-36
-54
-30
-12
-41
-42
-35
-39
-37
-21
-46
-9
-34
-49
-28
-51
-48
-15
-25
-14
-26
-6
-31
-18
-33
-53
-24
-52
-16
-11
-38
-23
-3
-50
-45
-19
-29
-43
-40
-4
-47
-44
-22
-7
-32
-2
-17
-8
-5
-20
-13
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 0.31
-20 0.09
-21 0.54
-22 0.1
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 0.37
-32 0.37
-33 -0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-4 -0.49
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-56 0.15
-6 -0.23
-7 -0.42
-8 -0.84
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 4 donor
-1 8 cation
-5 2 6 7 14 18 rings
-5 3 5 9 10 13 rings
-6 19 27 28 29 30 33 rings
-6 20 22 23 24 25 26 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.5259
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18270122310022989457
-10675989 125 18339079277185877696
-10917259 69 18410015464676220060
-10951579 204 18048331221877392172
-11408170 253 17686070796077890140
-11479125 193 18410580569674303905
-11761917 142 18124868221654418696
-11828042 163 18341342085665751388
-11828042 53 18194130831687197556
-11973864 155 18270415926692911281
-12107183 9 18189032297399530210
-14251764 75 18410295787409094513
-14429114 114 18411414046469059689
-14664723 55 18188216493656542956
-14747282 140 18264497359143940509
-14790565 3 18410572864164993383
-14849402 71 18121500146264322103
-15064981 113 17417823850728876820
-15320295 198 17469323635192134309
-15320467 1 18049721020778764724
-15351339 4 18341884212710445065
-15400415 2 18409444808448975116
-155225 5 18194119853021527956
-15980000 95 17688584962674823458
-16067689 134 17838065805478577124
-16708801 149 18266999748249017281
-16728433 281 18191035706407035436
-16990350 14 18410570665653636048
-16992779 147 18123762945905380409
-19302320 297 18194120703108516099
-20691028 202 18412542085596708993
-22122407 14 18337957775146594571
-23569914 152 17771932467039440532
-3525247 154 17695626642791658384
-3918712 181 18336816563850237717
-4173938 77 17766012605392068689
-437795 171 18261100834033472764
-44575985 301 18271802437416495216
-4487111 67 18193552496189139384
-5047190 92 18410858755091082681
-5104073 3 17970349205506530339
-5223283 242 17411923681602250863
-53794403 172 18267588996324095415
-550186 72 17906732862012187574
-5951187 136 18128544764634503718
-6036956 94 18047761678120476940
-6176135 31 18337945684534211392
-6201320 215 17979347888014956136
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-638.39
-18.37
-9.31
-0.95
-5.23
-0.07
--0.05
-29.65
--0.57
-0.44
-1.8
--1.1
-0.61
--2.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1412.641
-
-> <PUBCHEM_SHAPE_VOLUME>
-344
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992371.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992371.sdf
deleted file mode 100644
index 5b932d67defb0d73c5aa8f623c8647c350e2fba3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992371.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-136027063
-  -OEChem-10062121533D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -5.9851    0.1220   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4954    1.5403   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0838   -0.1185    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3565   -0.4920    0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2158    0.8018   -0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9171   -1.3105    0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3395   -0.3160    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5970    0.3253   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1864    0.4611    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2724   -1.7155    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6642    1.7247    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7503   -0.4519   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2716    1.8506    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5081    2.4812    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4285   -2.4719   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6650   -1.8413   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3338    0.4280    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7467   -0.3414    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5824   -1.3789    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5504    0.8701   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3861   -0.1673   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3385   -2.2659    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6147    2.2486    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4072    2.4776    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5756    3.5622    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1127   -1.1101    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3631   -3.5536   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5555   -2.4456   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0719   -1.3771    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6525   -0.5729   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2184   -2.3034    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9280    1.7884   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4584   -0.1116   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027063
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-22
-16
-15
-4
-24
-20
-11
-21
-3
-9
-10
-6
-23
-19
-2
-14
-17
-18
-12
-7
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.53
-10 -0.15
-11 -0.15
-12 0.08
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.69
-18 0.43
-19 0.16
-2 -0.57
-20 0.16
-21 0.16
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.37
-3 -0.55
-30 0.45
-31 0.15
-32 0.15
-33 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-6 5 6 18 19 20 21 rings
-6 7 8 10 12 15 16 rings
-6 7 8 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BB700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.5902
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.673
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18196089079069873127
-10595046 47 18408042922960263656
-10616163 171 18412545392452676766
-10912923 1 18260548892723756544
-10968037 39 18409167735797327303
-11315181 36 18408606967745470552
-11524674 6 16487255486889830847
-12107183 9 17687742736508380530
-12236239 1 18113618979948919068
-12516196 113 18131348626896598880
-12788726 201 18410570644073090553
-13167823 11 18408322173033405130
-13288520 33 18342458144942298565
-14508225 48 18338785815209177965
-14528608 73 18334020514797589988
-15183329 4 18408041797457526442
-15196674 1 18409730655923334826
-15250474 111 18262507122770113978
-17834072 33 18335422374579092572
-17844677 252 18342182172098652392
-17857418 61 18410009944719513298
-18681886 176 18340767131009374288
-18927931 339 18342182176250993655
-19489759 90 18341894073691163688
-200 152 18408885152486913193
-20374829 77 18342737446776431167
-20511986 3 18187352225940182972
-21033648 29 16558454306405999338
-21236236 1 18342739585722996161
-21267235 1 18337394937363248691
-22061861 79 14851599947912123538
-2297311 6 18273220802287264969
-23175994 123 16702301269484605345
-23198884 109 15357694172035194413
-23402539 116 18412821391720027565
-23522609 53 18125471754189460137
-23557571 272 17988649566452298720
-23559900 14 18341323513325226193
-3004659 81 18260824933907356936
-335352 9 18412260645644141245
-34797466 226 17775292690216695756
-4073 2 18040722510912426242
-4214541 1 18410856534107609512
-4325135 7 18335140904066089628
-497634 4 18408042892373727876
-5104073 3 18343301470482226904
-559249 180 18335979762017102683
-59755656 215 18341895160439670455
-6327066 14 17899408685191362525
-67856867 119 18263647423628213012
-7062679 117 18410858767543149566
-7495541 125 17917990607608910008
-9709674 26 18272094842161515070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-400.51
-15.09
-2.25
-0.68
-17.51
-0.05
-0
--3.89
--1.67
--2.43
-0.05
-0.16
-0.02
--0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-881.973
-
-> <PUBCHEM_SHAPE_VOLUME>
-213.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992536.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992536.sdf
deleted file mode 100644
index 15cf5e3689f41a49c10a39e39822df45ca701cec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992536.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-49830543
-  -OEChem-10062121533D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -2.6624   -4.0564   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0202   -2.1212   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6045   -0.6308    0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5876   -1.8359    0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1850    0.3052    0.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2258    4.5893   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9999    4.2461   -1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8722   -1.8071    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9208   -0.9465    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7166   -2.8998   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3613   -2.5289   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8571   -1.9638   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3437    1.4366    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7556   -2.0240   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5332    2.6133   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3592    1.4797   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7149    3.6523    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5047    2.4944    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6902    3.6295    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1554   -0.7930   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6495   -2.7867    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5353    3.0434   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4488   -0.3250   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9431   -2.3188    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3426   -1.0880    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9461    0.6361   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1743   -1.0844    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1181   -2.3839   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3066   -3.6081   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1413    0.5776    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2301    0.6768   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2732    2.4471    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8135    4.4518    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4677   -0.1927   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3510   -3.7465    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9943    2.5281   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3917    5.4837    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6927    0.6388   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6349   -2.9171    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9066    0.6155   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3351    1.4411    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9846    0.8434    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 12  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830543
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-61
-66
-71
-128
-169
-112
-11
-150
-21
-156
-104
-32
-77
-100
-54
-121
-53
-7
-33
-105
-48
-65
-97
-161
-126
-38
-30
-23
-118
-116
-155
-162
-164
-171
-99
-132
-133
-127
-84
-57
-86
-22
-14
-137
-96
-28
-160
-17
-124
-123
-158
-4
-40
-50
-72
-145
-75
-19
-135
-125
-114
-98
-47
-63
-49
-151
-93
-56
-44
-62
-16
-120
-67
-115
-80
-148
-113
-5
-64
-88
-42
-170
-107
-109
-41
-20
-131
-90
-83
-59
-138
-91
-144
-165
-119
-78
-13
-51
-122
-154
-29
-142
-92
-152
-85
-136
-69
-149
-146
-143
-12
-34
-82
-2
-130
-81
-37
-74
-139
-9
-70
-89
-10
-102
-60
-36
-95
-46
-15
-147
-159
-6
-166
-153
-55
-79
-25
-163
-140
-31
-73
-3
-173
-134
-52
-117
-24
-101
-18
-141
-58
-76
-27
-172
-26
-103
-68
-94
-168
-43
-39
-129
-157
-8
-106
-110
-108
-111
-87
-167
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 0.64
-11 0.51
-12 0.64
-13 0.1
-14 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.14
-23 -0.15
-24 -0.15
-25 0.08
-26 0.28
-27 0.4
-3 -0.36
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.87
-5 -0.6
-6 0.3
-7 -0.71
-8 0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-4 8 9 10 12 rings
-5 6 7 15 17 22 rings
-6 13 15 16 17 18 19 rings
-6 14 20 21 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.7478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.064
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18336558149095868670
-1100329 8 18338524165558509307
-11370993 70 17400356746342262384
-11595378 159 18189877787122608746
-12156800 1 17027639020433478221
-13004483 165 18337662036562349091
-138480 1 15240319815031306823
-14081887 123 18339353072697675088
-15351339 4 17760092113582094788
-15419008 145 18337089222171174216
-15927050 60 17187009129185900174
-15961568 22 18411421739462167558
-167882 2 17976535345427892711
-17627616 140 17544195338808949692
-18336668 15 18113900515245251980
-1979834 28 17330309089920554137
-19930381 70 17906168812641531779
-21344244 246 17691953183238512079
-22113638 7 18337679624569327989
-23559900 14 18123739018664341891
-238 59 16604047493240626765
-25019877 29 17488744472297675127
-3298306 158 17403176396898935119
-392239 28 18410294740033361840
-437795 70 17907903688384255732
-469060 322 18410300215641638306
-474144 1 17970371354140568900
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.54
-9
-6.48
-1.03
-12.21
-4.25
-0.03
--4.56
-1.47
--4.91
--0.78
--0.18
-0.66
--1.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1103.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992555.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992555.sdf
deleted file mode 100644
index f3e51421df9bb0891d44e7dfc6f43adea911e561..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992555.sdf
+++ /dev/null
@@ -1,478 +0,0 @@
-5216867
-  -OEChem-10062121533D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -5.3172    1.3637   -0.5786 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7015    1.9674   -0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5683   -0.4533   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6525   -1.6195    0.3139 O   0  5  0  0  0  0  0  0  0  0  0  0
-    5.7926   -2.7843    0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9262   -1.2659   -0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7060   -0.4413    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4136    1.7078   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0617    1.7083   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4043   -1.6901    0.2062 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -4.2042   -2.3262   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4505   -1.7858    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5943   -0.1632   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1474   -3.6706   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5832   -2.6216    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2791   -4.4880   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5100   -3.9749    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9678    2.3998   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5756    0.6284   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9324    2.9850    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0561    3.6511    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2728   -0.5475   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7183    4.0434    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6611   -0.4947    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2034    1.8548   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3206    0.7329   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5918    1.9076   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0967    0.5720   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5209    2.8046    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5862   -1.2935   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7453   -4.0664   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9812   -2.2324    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2019   -5.5428   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8438   -4.6350    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9508    4.2284    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7407   -1.4936   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3743    4.9823    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6765    2.7866   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4009    0.8124    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1062    2.8626   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0835    3.6469    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8540    2.5292    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 29  2  3  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 29 41  1  0  0  0  0
-M  CHG  2   4  -1  10   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5216867
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-191
-180
-187
-78
-90
-106
-148
-97
-110
-96
-188
-23
-129
-196
-65
-193
-34
-102
-82
-59
-167
-88
-107
-157
-143
-176
-189
-200
-81
-201
-185
-170
-44
-108
-114
-159
-3
-48
-169
-168
-146
-206
-86
-72
-150
-46
-12
-175
-138
-113
-182
-181
-144
-2
-22
-35
-40
-145
-30
-125
-151
-194
-140
-209
-178
-192
-162
-17
-203
-171
-132
-11
-74
-172
-183
-160
-111
-202
-118
-207
-155
-51
-43
-52
-139
-204
-136
-87
-67
-197
-92
-212
-98
-210
-47
-83
-199
-53
-58
-184
-124
-154
-117
-163
-123
-186
-116
-177
-94
-120
-39
-60
-156
-9
-101
-13
-99
-38
-137
-27
-149
-198
-122
-103
-164
-165
-134
-64
-208
-37
-112
-104
-195
-131
-127
-141
-62
-142
-18
-61
-6
-158
-109
-174
-14
-49
-4
-152
-91
-93
-179
-190
-173
-147
-161
-133
-213
-73
-77
-21
-26
-10
-76
-128
-115
-42
-153
-36
-80
-69
-205
-68
-166
-7
-41
-33
-71
-32
-135
-66
-54
-63
-70
-75
-25
-5
-56
-15
-50
-31
-55
-100
-45
-130
-89
-95
-85
-20
-211
-105
-24
-8
-121
-119
-57
-79
-16
-84
-28
-126
-19
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.11
-10 0.91
-11 -0.15
-12 0.23
-13 0.24
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.2
-19 0.09
-2 -0.28
-20 0.05
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.13
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.54
-29 0.47
-3 -0.57
-30 0.27
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.52
-40 0.15
-41 0.06
-42 0.37
-5 -0.52
-6 0.03
-7 -0.57
-8 -0.37
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 6 donor
-1 8 donor
-1 9 acceptor
-3 6 7 13 cation
-5 2 18 20 21 23 rings
-5 6 7 11 12 13 rings
-6 11 12 14 15 16 17 rings
-6 19 22 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-004F9A6300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.2865
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.171
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410857673165674868
-10462674 369 17031935070182614298
-10483366 6 18339630223470682375
-11135609 99 18411417273054739374
-11136131 41 17975405026353884080
-11374522 58 16235930463786729587
-12202916 173 18202277010072142895
-12788726 201 18409441493187299441
-14150023 24 18052263886980674161
-14251757 5 18408320016912064193
-14461889 52 18271795861953173624
-14659021 117 18339071692337228865
-14844126 61 18409173212297530505
-14866123 147 18412550929667133409
-14931854 50 18189315979846564359
-152267 14 17982448497371470575
-15250474 111 18334570214360204322
-15400415 2 18123191203780448441
-15439362 3 17398949380814411997
-15728490 83 18262528120791143779
-15803439 3 17681799979598689437
-16719943 64 18337955593540266323
-17627616 140 18115861893955895507
-19301676 85 18267015232350664935
-19611394 137 18273493499142575224
-19958102 18 18261105227878981013
-21133410 171 17545825738286209411
-21236236 1 18411420591978113280
-23559900 14 18341040913299744665
-255183 313 18197519371687980593
-3383291 50 18411421709624347115
-395649 100 18335703875689551996
-4073 2 18410013234997187320
-4280585 95 18264480857636820465
-5104073 3 18202001006515099472
-57527306 92 15719658893895670381
-6431902 208 18265052612056576390
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.27
-17.69
-6.04
-0.86
-31.75
-1.9
--0.05
-6.86
-0.99
--9.17
--1.01
--0.69
-0.31
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1210.92
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992581.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992581.sdf
deleted file mode 100644
index acd376c006a2484eb0ce531e26288dbf754d4d5f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992581.sdf
+++ /dev/null
@@ -1,395 +0,0 @@
-49830905
-  -OEChem-10062121533D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    7.1459    0.6259   -0.0437 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0524    2.9132    0.6045 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8743    3.0717   -0.5720 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7503   -1.4440   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7048   -1.8144    0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0616    1.6845    1.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7653   -1.7470    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5340   -2.5880    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0693   -0.1741    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6024   -1.7476   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0801   -0.9598    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7543   -0.9612   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2321   -0.1734    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7047   -1.8789   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2642    0.6420    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9906   -1.2365    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8746   -1.2615    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741   -0.6423   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7688    1.1621   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9416    0.9300    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5252   -0.0978    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1419   -0.6922    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6413   -0.0729   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9189    1.9431   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5223    2.1727    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7347    2.3464   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6836   -3.4831   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3634   -2.9738    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3701   -2.3598   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4311   -0.9453    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3910   -1.0131   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4240    0.4448    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5122   -2.2216    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5883   -1.7214    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7475   -0.5857   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2832    1.0066   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6362    0.5443    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8172   -0.7213    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9225    0.3771   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3269    2.3644   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4208    2.7767    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1461    2.4418   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830905
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-97
-1
-92
-11
-106
-59
-104
-62
-24
-78
-16
-30
-61
-72
-49
-100
-22
-44
-32
-5
-52
-28
-60
-80
-79
-26
-17
-47
-29
-18
-101
-40
-58
-6
-91
-87
-46
-56
-84
-35
-102
-81
-9
-31
-25
-64
-65
-14
-54
-85
-39
-36
-27
-71
-82
-94
-42
-70
-74
-69
-10
-8
-89
-95
-76
-38
-75
-41
-68
-21
-55
-57
-98
-51
-37
-63
-3
-66
-77
-19
-34
-48
-105
-93
-50
-12
-2
-43
-99
-33
-96
-53
-23
-103
-13
-83
-45
-86
-73
-15
-90
-88
-7
-67
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.33
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.57
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.16
-21 0.1
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.91
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.14
-8 0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-6 16 17 18 21 22 23 rings
-6 6 15 19 20 24 25 rings
-6 7 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BF900000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.9868
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.447
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17749676203698051523
-10280341 67 18056750143751558696
-10319926 262 15575005997025355959
-10533779 1 18339349860057973656
-10554248 39 18129935676945509990
-10740516 88 10954275417703113360
-10906281 52 18130795529614102275
-10939801 23 18260269663825739292
-11973863 73 8790609247595035205
-12596602 18 17967250896969741090
-12760667 363 8934990474445689399
-12895837 130 18343020034133704855
-13668630 136 11600006544183021206
-13673619 4 7925624510169239639
-13685833 64 8214129768717696979
-13782708 43 10015862080926044587
-14251757 52 18408603656431232536
-14251764 30 8358255938576269662
-14347424 109 17749944458739318282
-14359421 15 12607409858123920765
-14394314 77 18408324397558121373
-14428016 167 8502361214575215777
-14617042 71 18270686360321540481
-14931854 50 16773800272755305826
-15064981 194 17489309745812234715
-15183329 4 18131347488799012801
-15188451 53 11530485540661271859
-15510800 12 10879989198581840885
-15519825 34 15792307011028297017
-1577012 14 18408317787624174830
-17134984 74 13326850020471535580
-1768 4 18412555305959558273
-19427546 20 18201994478481288135
-19958102 18 13110968647593934772
-20028762 73 9150907074614091764
-20526848 3 18412827975414385610
-20567600 247 9727643799818904740
-20691028 202 18337107968754205160
-21033648 29 17894918442209973490
-21130935 74 17749107777029086147
-21298829 104 18410293618324341133
-21307412 95 12751226014045092605
-21344244 181 11815886877388932508
-21521239 73 12751240307527156094
-21637258 2 8358248246833564063
-22122407 14 18260558822002816729
-23559900 14 15553861353362596547
-270888 7 18410293618371527798
-2748736 6 18341890762561710673
-2835820 40 18121221145975426900
-2838139 119 18337944598313017703
-3004659 81 12751230385403986062
-312425 54 16081091467477434915
-3383291 50 8358248246580733317
-3472631 163 18272369771592164391
-3627633 1 17762056940397616147
-393628 194 18343306938197971657
-397830 11 18040730134553509195
-406291 66 9439412315524043100
-465052 167 8790594931620192018
-474113 269 16199595659438480238
-5104073 3 17603578677772718690
-54039377 194 9079122168070522520
-543368 44 18130505224854323009
-5470011 282 12247671690933928994
-5718773 13 9583525308818220092
-59682541 35 17968106305154355601
-59682541 52 16558756655140416670
-6327066 14 18413388743530000918
-6328613 192 18413108394251414008
-6712543 237 15430034344909319513
-6898599 12 17988356082921297327
-7970288 3 9295287239963492684
-96874 4 8502368919160605569
-999808 66 10159693616825066901
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.54
-24.11
-2.9
-1.36
-4.47
-1.49
-0.06
-25.64
-0.69
-2.38
--0.27
--0.71
--0.13
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1085.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992607.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992607.sdf
deleted file mode 100644
index 8c1d420ee78fecb10107c1ae1a1f8921bb6ad1cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992607.sdf
+++ /dev/null
@@ -1,181 +0,0 @@
-49830946
-  -OEChem-10052120443D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-   -0.4454   -2.4337   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1770    1.7885   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0984   -1.1046    0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0996    1.9775   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6166    0.1369    0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8541   -2.0464    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4938    1.2103   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6740    0.1332    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2197   -0.2413   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0267    1.1397   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7969   -1.3256   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5437   -0.6722    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3251    1.4378    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6712    0.8301   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2239    2.0079   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2175    0.3913    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7393   -0.0602    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1203    2.8011   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7233   -1.9035    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1560    2.1297    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1935   -2.6427    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8365   -2.2770    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
- 13 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830946
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.57
-10 0.41
-11 0.54
-12 0.41
-13 0.47
-18 0.4
-19 0.37
-2 -0.87
-20 0.15
-21 0.4
-22 0.4
-3 -0.73
-4 -0.62
-5 -0.62
-6 -0.9
-7 0.37
-8 0.3
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 6 cation
-1 6 donor
-3 2 4 10 cation
-3 4 5 13 cation
-6 4 5 9 10 12 13 rings
-7 2 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.1211
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.811
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410573976582635053
-12382932 28 18340762723602866960
-12423570 1 15518946708797027837
-12524768 44 18338801108885630871
-15775835 57 18339935920876109953
-16945 1 18410008879182599468
-17990270 104 18265051340640411001
-18185500 45 17762900274330909231
-193761 8 18410852204717271646
-20588541 1 17617099109638207221
-21040471 1 18411699915281528300
-2334 1 18410855421489325884
-23552423 10 18261675977445473612
-23559900 14 17838059209384796118
-241688 4 16538766163256865347
-2748010 2 18265893558020773340
-2897 32 18336828718100795636
-5084963 1 18059568058011775475
-5255222 1 18339637944550820808
-528886 8 18122621918738520906
-63268167 104 18411703162218652153
-66348 1 18194401095674131889
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-236.76
-3.62
-2.38
-0.66
-0.39
-0.54
-0.02
--0.64
-0.45
--0.32
--0.25
-0.16
-0.02
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-509.029
-
-> <PUBCHEM_SHAPE_VOLUME>
-127.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992634.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992634.sdf
deleted file mode 100644
index 7639f80c76b96b3212469893d0abacfbba196f73..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992634.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-49830292
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    3.5180    3.0126    0.3111 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.1451   -2.4061   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1724   -1.1123   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3859   -0.7970   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8987   -0.1957   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8309   -1.2257   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6887   -0.1971   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2030   -2.1574   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3917    1.1132    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5856   -0.5481    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0584    0.7362   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7741    1.2878    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5907    0.1689    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8525    0.0344    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3252    1.3186   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2222    0.9676    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9053   -2.9760   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5691   -3.3198   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7134    1.9580    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3157   -1.2699    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3747    1.0200   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6734    0.2714    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5507   -0.2379    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6136    2.0447   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2086    1.4212    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830292
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.11
-10 -0.15
-11 -0.15
-12 0.11
-13 0.16
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.27
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.57
-4 -0.05
-6 0.11
-7 0.05
-8 -0.3
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 8 rings
-6 3 5 6 9 12 13 rings
-6 7 10 11 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.0324
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.633
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18261952947270698069
-11132069 177 17968096456161362237
-11471102 20 18340485569294534598
-11543360 7 14836120013456009296
-11615757 297 18202004296300999587
-12236239 1 17203042994110930603
-12390115 104 17908438183683863824
-12654215 9 18336823070577406670
-13134695 92 18122053209408425430
-13140716 1 18337950190329093882
-13583140 156 16879320472624800224
-13922767 16 18411415081777360410
-14026960 21 18261960746757253701
-14123255 52 18267865158674440560
-15219456 202 18261676982768462163
-15309172 13 18412547613140244107
-15342168 16 18339367486434392717
-15653759 3 17676210147706609417
-15775835 57 18272088326822396125
-16945 1 18342738460199003870
-1741750 31 18127128800079939512
-1813 80 17055853442469807286
-18175812 5 18186805764165829071
-18186145 218 18201725063154838020
-18219364 16 18410859884108202193
-19049666 15 17825949213394392015
-200 152 18201710740019109271
-204376 136 18340206404920649304
-20645477 56 18195530522277080496
-20645477 70 18197491831887952471
-21501502 16 18196927979986000438
-21524375 3 18341327915513476582
-21639500 275 18342728603127447973
-22854114 111 18411419496708315492
-22854114 59 18409451388496510881
-23557571 272 17240483555623220173
-23558518 356 18046061829186422170
-23559900 14 17386289779128234179
-25 1 18412825768001629550
-27216 239 18117274968028746841
-2748010 2 18339086007267813590
-350125 39 18124597749639224882
-474 4 18343018899824715856
-49207404 50 18261405497679999545
-5104073 3 18333735710772832657
-633830 44 17988939859044185037
-7364860 26 18268430135646684334
-77492 1 17203040786408206063
-7808743 9 17831584541490298652
-81228 2 17618210045874105674
-8272917 22 17985834735666018879
-90316 7 16226038977571726069
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-325.25
-7.53
-2.51
-0.88
-1.77
-0.21
--0.02
-4.68
--0.85
--2.34
-0.11
-0.69
-0.16
-0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-714.53
-
-> <PUBCHEM_SHAPE_VOLUME>
-181.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992644.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992644.sdf
deleted file mode 100644
index a612c309a2b255da760e661cca8d83c0ca3069c4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992644.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-5207138
-  -OEChem-10052120443D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    1.0695   -2.5449   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0729   -3.4466   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3068    2.0483    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6411   -1.2498    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7313   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5603   -0.1379    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6036   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0247   -2.6855   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0051    0.3999    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0036    0.3999   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0315    0.3832    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0296    0.3847   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8930    1.4757    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8917    1.4755   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3363    2.0134   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8739    1.4820    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8722    1.4835   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0226   -2.8871   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9912   -3.1697   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6683   -0.0073    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6657   -0.0073   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7222   -0.0201    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7190   -0.0174   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2390    1.8948    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2366    1.8946   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0275    2.8511   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2339    1.9508    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2309    1.9534   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  4  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3 16  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5207138
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.3
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 0.16
-18 0.27
-19 0.15
-2 -0.71
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.62
-4 -0.2
-5 -0.05
-6 0.05
-7 0.05
-8 0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-5 1 2 4 5 8 rings
-6 3 7 11 12 16 17 rings
-6 6 9 10 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-004F746200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.6083
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17977988723115478421
-11578080 2 13169889370907782131
-11640471 11 18337652183590652976
-11725454 13 16699451378580095056
-12173636 292 18340774831247724757
-128993 33 18261970620813434980
-13132413 78 17550391735244681578
-13134695 92 17615961110966955431
-13294875 104 18271801264467734354
-13681431 1 17691130335601387663
-13764800 53 18267876145005130993
-14386348 128 18339099136571523609
-14614273 12 18266739271399155831
-16945 1 18122625230105896198
-17134986 127 18409172082167191420
-1741750 31 18339922726984483496
-18186145 218 18272381857941261044
-18981168 100 18410866459539406850
-19765921 60 18131340895812982865
-20510252 161 18051692440789643154
-20600515 1 17261604383107326138
-20671657 1 18268712701550038159
-21041028 32 17331129290785885649
-21524375 3 18409448089550463187
-21639500 275 18194394486173027253
-21731228 192 18333729121881458776
-22112679 90 17326357895637162287
-22802520 49 17701844239364596108
-23419403 2 13350039746602409662
-23557571 272 17692817407835509164
-25 1 18059311876092293560
-2748010 2 18336559251921450335
-305870 269 18410288082300874290
-31174 14 17903093139880332257
-350125 39 18410020939393257603
-3797600 57 16736402691023562780
-474 4 18267015073056358401
-49207404 50 18189354406650014209
-5262128 65 16200148819800391489
-549884 4 17632301124870938512
-5845 1 12540689357639885399
-6442390 28 18197240185474865243
-6992083 37 17969203690198306748
-7364860 26 18124873452174757759
-81228 2 17906180898626956610
-84936 182 18200302200493043849
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.91
-5.33
-3.11
-1.3
-1.15
-2.71
-0
--5.04
-0
--0.85
-0
-0.08
--0.62
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-745.512
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992645.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992645.sdf
deleted file mode 100644
index ea17d934cb2572201e33fa2f66f6958980591ec4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992645.sdf
+++ /dev/null
@@ -1,436 +0,0 @@
-49830781
-  -OEChem-10052120443D
-
- 61 64  0     0  0  0  0  0  0999 V2000
-   -0.0248   -3.6975   -1.8880 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4442    1.8547    0.3551 S   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2237    3.9715    0.5691 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1765   -4.9693   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2748   -3.6453   -3.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8005   -3.4945    0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4568   -2.3098    3.1801 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -3.8241   -3.8770    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3010    5.9226   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5643   -0.9738    0.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2743   -2.6465   -1.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0179   -2.9434    2.2560 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.3668   -2.8958   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4858   -1.6297    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7298   -2.5905    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6704   -3.2236    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1228   -1.9348   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1822   -1.3019   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3618    0.0153    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4430    0.5575    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1047   -1.6867   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0408   -2.6699   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1460    0.1995    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2103   -1.9544    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0196   -0.4760   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2044    1.1779    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2309   -1.0114    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0401    0.4672   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5149    0.7621    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9140    2.5373    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1966    3.0801   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5348    1.7058    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9338    3.4811    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2442    3.0653    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4444    3.6482    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9761    3.4676   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4716    4.6037    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0034    4.4231   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2510    4.9912   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0833   -3.9682    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8984   -1.6609   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7395   -0.5612   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7106    0.8335   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8432   -0.4162   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7747   -1.2245    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5804   -2.0329   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0033    0.9476    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1200   -0.2523    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2925   -2.8912    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1650   -0.2192   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0576   -1.2514    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9419    1.3852   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7938   -0.2859    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9048    2.9100   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5566    1.3828    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7076    4.5402    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6040    3.3676    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5521    3.0350   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8932    5.0398    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8357    4.7206   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8783    6.2070   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 34  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 39  1  0  0  0  0
-  9 61  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 36  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 56  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 58  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 59  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 60  1  0  0  0  0
-M  CHG  2   7  -1  12   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830781
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-83
-64
-119
-94
-117
-126
-106
-95
-129
-125
-52
-130
-135
-63
-109
-88
-114
-124
-99
-71
-78
-101
-51
-61
-25
-97
-14
-132
-41
-115
-37
-133
-85
-121
-91
-16
-54
-100
-67
-79
-86
-70
-96
-98
-127
-31
-56
-66
-81
-72
-59
-60
-49
-22
-75
-90
-32
-123
-107
-104
-110
-105
-77
-82
-92
-128
-24
-48
-57
-89
-55
-113
-13
-69
-112
-8
-50
-102
-93
-87
-120
-108
-74
-28
-26
-29
-136
-131
-20
-47
-21
-73
-44
-18
-116
-35
-103
-65
-134
-62
-40
-42
-7
-6
-46
-2
-76
-19
-34
-38
-111
-122
-33
-43
-53
-23
-3
-80
-27
-118
-4
-11
-17
-12
-68
-9
-15
-58
-36
-39
-5
-10
-30
-84
-137
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 1.45
-10 -0.87
-11 -0.79
-12 0.91
-13 -0.01
-14 0.1
-15 0.13
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.37
-2 -0.33
-20 0.23
-21 0.09
-22 0.72
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.1
-32 -0.15
-33 -0.15
-34 0.19
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.65
-40 0.15
-41 0.15
-42 0.15
-45 0.4
-46 0.42
-49 0.15
-5 -0.65
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.45
-7 -0.52
-8 -0.52
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 7 anion
-1 8 acceptor
-1 9 donor
-6 13 14 15 16 17 18 rings
-6 21 23 24 25 27 28 rings
-6 26 29 30 32 33 34 rings
-6 31 35 36 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.7091
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.149
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10939801 23 18411136939579811476
-11204353 107 18412258441762390096
-12559415 180 18051411769194480432
-13947930 73 10809641293774992345
-14340393 34 18340209591887512913
-14705955 166 18041288767800995691
-14739800 52 17610626307268193451
-15448158 71 18341880871484637078
-15950262 2 18336829701791244811
-16992828 155 18199748209877857821
-19053607 189 18198610060613965560
-19304152 47 18338239391767899234
-21792965 326 18268690815040426469
-23516275 100 18338233752798028573
-3525247 154 18131063805708894752
-3918712 181 18190174578243255685
-437795 171 18264483984009327228
-437795 83 18342727534134642941
-44575985 347 18272080630933001672
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-752.87
-24.54
-8.81
-1.94
-33.7
-5.23
-0.06
-39.77
-6.19
--7.41
--1.84
--2.53
--2.41
-3.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1606.904
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992673.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992673.sdf
deleted file mode 100644
index 4d10490b6441bb585ab3d75f74cb6e50f8dbd53c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992673.sdf
+++ /dev/null
@@ -1,198 +0,0 @@
-135976272
-  -OEChem-10052120443D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-    4.4030   -1.2676   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9844    1.8971   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8921   -0.0831   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6366    1.8504    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1637   -2.1557    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0221   -0.8156   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5271   -0.2944    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5710    1.1081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7855   -0.8972    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9143    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7101   -1.0328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7976    1.7725    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9364   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9799    1.0311   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5264   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5539    2.8636    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6785   -2.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8455    2.8579    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9322    1.5558   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1799   -2.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135976272
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-10 0.64
-11 -0.15
-12 -0.15
-13 0.18
-14 -0.15
-15 0.37
-16 0.37
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-3 0.56
-4 -0.55
-5 -0.57
-6 -0.71
-7 0.05
-8 0.12
-9 0.13
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 4 donor
-3 5 6 15 cation
-5 3 5 6 9 15 rings
-6 3 4 7 8 9 10 rings
-6 7 8 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081AD55000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-32.1504
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.608
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18412541046072159440
-10967382 1 18122624950832476871
-11132069 177 18338793425616367360
-11769659 78 18410570717077068726
-12032990 46 18337113474464448266
-12932764 1 17489022794356491340
-13140716 1 18411704274599533072
-13380535 76 18270115691266655551
-14144814 61 18410575110675638370
-14325111 11 18410574002621788960
-14911166 2 18266171742973596037
-14965852 173 18410573981178334674
-15196674 1 18410573993751987204
-15219456 202 18272083916286667456
-15375462 189 17896036551441624546
-15442244 35 18410011022772063912
-15536298 74 18341894125890238664
-16945 1 18194682802642367044
-17804303 29 18341334405614937436
-193761 8 18338799030026767328
-19973954 147 18338236071636158396
-200 152 17917700327706447943
-20510252 161 18272090517245356281
-20711985 365 18410575097574419598
-20871998 184 18201441410556037479
-21267235 1 18409738360662530466
-21501502 16 18410296942876616492
-21501925 9 18338505443864417090
-2334 1 18338517546528479492
-23366157 5 18041277777222231884
-23402539 116 18200302235169033493
-23463225 33 18410012177991659510
-23552423 10 18188772867687615252
-23559900 14 18270397175825194334
-2748010 2 18411416241123280669
-335352 9 18266741285875682220
-5104073 3 18411418410656571040
-54173680 148 18410294713545834354
-6333449 129 18411697651743956125
-69090 78 18411976923771799997
-7364860 26 18270119166470444672
-74978 22 18409727352903710044
-8809292 202 18408045104392446890
-9709674 26 18413392038155168606
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-284.77
-5.85
-2.35
-0.59
-3.13
-0.06
-0
--1.5
-0
--1
-0
-0.08
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-631.937
-
-> <PUBCHEM_SHAPE_VOLUME>
-154.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992723.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992723.sdf
deleted file mode 100644
index cb4ff0bbf90b75bdc2b08b3b972b2a48e05dcd53..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992723.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-18001010
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    1.1591   -0.3821    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2597   -1.1695   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1463    0.5928    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5214   -0.0787   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2848    0.2520    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5142    1.8914    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0715   -1.7549    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8844    1.2983   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9247    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9587    0.0878   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9677    0.0928    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3686   -2.2090    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3156   -0.2357   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3245   -0.2307    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9984   -0.3949   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2047    2.7042    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1250   -2.2776    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9334    1.5726   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1827    3.2942   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4401    0.2075   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4561    0.2164    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7043   -3.2357    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8404   -0.3640   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8563   -0.3552    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0548   -0.6470   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  4  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2 12  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 17  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18001010
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 0.33
-10 -0.15
-11 -0.15
-12 0.08
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.06
-4 0.14
-5 0.03
-6 -0.15
-7 -0.3
-8 -0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-3 1 2 4 cation
-5 1 2 4 7 12 rings
-6 1 3 4 6 8 9 rings
-6 5 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0112AC7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.942
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.411
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107287 299 18187653556118277388
-10980938 120 18412263964746531884
-11471102 20 18409727378393919573
-11471102 22 18408327691512265304
-12236239 1 17703793638988944809
-12553582 1 18195252104984963538
-12932764 1 17775565359998642809
-13140716 1 18194678400854829000
-13296908 3 17967253096177241931
-13538477 17 17417807400529417847
-14251717 144 18411696612351392431
-15219456 202 18113616811322919405
-15279307 12 18058447775827425215
-15375462 189 17988926703822809331
-15442244 35 18196939868286807273
-15501101 241 18333736822736883908
-16945 1 18410574015490756160
-1813 80 17914915148937153534
-18186145 218 18342180002564849653
-19049666 15 17895747392589014261
-19422 9 17917996091928699343
-200 152 18272643550525134855
-20201158 50 18187646886007725547
-20279233 1 17822007635949478163
-20361792 2 18270114608866325231
-204376 136 18122060077235438624
-20645477 70 18410846655888583463
-20871998 22 18127417748252278934
-21639500 275 18339634663237861797
-21730867 7 18261674860685372332
-22112679 90 17346600785431199065
-22445834 79 18201725046006578441
-2255824 54 18341898532194368580
-22802520 49 18041831818806878773
-23419403 2 14931191352178092482
-23557571 272 16950281823515335037
-23559900 14 16877937214135309010
-23598291 2 18060144232201227837
-23728640 28 16029850570559100499
-2748010 2 18123178018635985948
-33824 294 18336263543338575338
-474 4 17628624555741177192
-581208 293 18411695530130390672
-6049 1 17894351068735519557
-63268167 104 18341609351687606657
-7364860 26 18343020012569314000
-77492 1 17703793643273375585
-81228 2 17617653255246424872
-8272917 22 18341621399677416567
-88987 49 15574705920128119695
-9981440 41 15762155305365737240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-298.73
-6.24
-1.99
-1.01
-3.37
-0.01
-0
-1.05
--0.01
--2.43
-0
-1.06
-0.01
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-666.349
-
-> <PUBCHEM_SHAPE_VOLUME>
-158.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992732.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992732.sdf
deleted file mode 100644
index 1fa4474324b039f30d0dc468948ee9cd567daf62..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992732.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-3662552
-  -OEChem-10062121533D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -0.0008    1.8178   -0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6211   -0.4080   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8160   -1.7373    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0393    1.4504   -0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1843   -0.9487    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3899   -2.0275    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1339   -1.5950    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2527   -0.1086    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3029    0.0515   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6694   -1.7997    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9221   -3.4413    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4126    0.5915    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7014    3.6493    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2468    3.2848   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3979    2.2884    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3712    2.1050   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4645    0.2087   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1603   -0.2320    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5864   -1.0555    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0242    0.5681   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3917   -2.1730    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8264    0.4364    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4719   -0.1438    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9380   -0.3844    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9569    1.8124    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2116    0.1847    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2306    2.3813    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3578    1.5675    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4322   -2.5276   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6532   -3.8155   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7760    4.2280    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4047    4.2352    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1968    4.1126   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2932    2.9684   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2788    1.8940    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5777    2.3643    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4528    2.4589   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8972    1.4419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3038   -1.1204    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5460   -4.2406    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9323   -3.6660    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3968   -1.2430    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0983    2.4718   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0992   -0.4350    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3448    3.4581   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3494    2.0108    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4619   -2.7515   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4500   -1.9937   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6168   -3.6051   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6180   -4.3674    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1066   -4.4528   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  7  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 19  2  0  0  0  0
- 10 21  2  0  0  0  0
- 11 21  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 23  2  3  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 18  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3662552
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-31
-12
-36
-27
-20
-17
-23
-10
-7
-38
-28
-3
-30
-33
-22
-2
-8
-13
-24
-16
-25
-26
-5
-14
-15
-6
-18
-34
-9
-4
-19
-32
-11
-21
-29
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.41
-11 -0.88
-12 -0.51
-15 0.37
-16 0.37
-17 -0.07
-18 0.14
-19 0.21
-2 0.24
-20 0.72
-21 0.37
-22 0.09
-23 0.3
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.28
-3 -0.36
-39 0.37
-4 -0.82
-40 0.4
-41 0.4
-42 0.06
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 0.65
-6 -0.42
-7 -0.23
-8 -0.37
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 11 donor
-1 12 acceptor
-1 3 acceptor
-1 4 cation
-1 8 donor
-3 10 11 21 cation
-3 5 9 19 cation
-5 2 9 10 19 21 rings
-5 4 13 14 15 16 rings
-5 5 6 7 17 18 rings
-6 22 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0037E2D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.2617
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.99
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337670789368107714
-100830 39 18409445864937102640
-10411042 1 18120936377042863523
-10595046 47 18336265725899431824
-10835480 77 18340480085407716364
-11524674 6 16630249207359721903
-12107183 9 17975689494568450024
-12616971 3 14620507965055605688
-13073987 5 18412544302000092280
-13533116 47 18201719557576821250
-1361 4 18411982498550419950
-13782708 43 18202561782840080390
-14118638 360 18408322198913770792
-14347332 77 18410855503352355957
-14933364 13 18410856581758503112
-15131766 46 15694880488208478225
-15183329 4 18411140229977895530
-15419008 42 17912641307324658974
-15439362 3 17690840065191219893
-17844677 252 18410017645823040144
-18608769 82 18339640156638203131
-19958102 18 18335419045457582471
-21130935 74 18343587347510843114
-21236236 1 18410291402521973781
-21279426 13 18267867190525832918
-21315763 28 18408601474983348488
-21315764 268 18411133671294374036
-23559900 14 18339353197352382337
-23569943 247 16879895354535194602
-283562 15 18335417972596395091
-335352 9 18337385037869534215
-34797466 226 17845945134259185812
-350125 39 18410574024344850713
-4073 2 18114186371821905434
-4098825 35 18412827958624750922
-4144715 1 18408893919026906336
-4197921 191 18334297591416929660
-497634 4 18260826003470726365
-5104073 3 18412256217242774080
-9831232 110 18269560426033828214
-9996256 80 18409166610515850368
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.95
-22.05
-4.15
-0.79
-21.2
-0.67
-0.12
-5.09
-0.01
--1.81
-0.51
--0.25
--0.24
-1.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1194.498
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992740.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992740.sdf
deleted file mode 100644
index 29a11e232507f19a6a6f2292c739a001f4cc93ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992740.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-49830929
-  -OEChem-10052120443D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-   -6.5319    0.1813    1.5685 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1714    2.3419    1.3588 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8631   -2.3302    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9837    0.6952    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7758    1.0742   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0329   -0.8709    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9382   -3.0821    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2047   -3.5273   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4551   -2.6536   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1464   -1.5263   -0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5330    0.2595   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7360    1.8460    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0231   -0.0756   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2258    1.5104    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5631    1.0162    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1960    0.7516   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7284   -0.2627    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2389    0.0495    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7914    0.3688   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3783   -1.2057    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0721   -1.7518    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4142   -1.3424   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1237   -2.5277   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1366   -0.1561   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5093   -0.3261   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3839    0.8181   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3759    1.0308    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2356    1.7114   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2197    2.1366    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0793    2.8172   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0715    3.0297   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0253   -0.6421   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3969    1.0351   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3631    2.1216    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6071    2.7205    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3589   -0.3521   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1520   -0.9540    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3649    0.7366    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7526    2.4090    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3593    1.6235   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2393    1.6120    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7337    1.6353    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3693   -0.0554    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9029   -0.8238    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0185   -0.9228   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9076    0.6641    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0595    0.6168   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8846    0.3567   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5261    1.0892   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4891   -0.6324   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2139    0.1151    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6589    0.8162   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3665   -4.5266   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4727    1.5613   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9650    3.5121   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7286    3.8906   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 25  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830929
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-95
-39
-86
-85
-113
-37
-99
-56
-35
-51
-103
-91
-14
-78
-49
-48
-30
-8
-102
-107
-52
-81
-97
-50
-84
-90
-66
-93
-15
-114
-98
-108
-94
-76
-62
-43
-23
-111
-29
-2
-47
-65
-68
-64
-17
-115
-58
-122
-100
-45
-77
-106
-72
-19
-36
-69
-63
-79
-110
-27
-22
-92
-34
-80
-74
-104
-96
-25
-119
-53
-46
-24
-55
-75
-101
-73
-21
-33
-42
-88
-61
-87
-12
-82
-18
-28
-83
-11
-117
-71
-112
-44
-20
-105
-109
-10
-57
-70
-116
-121
-67
-3
-16
-118
-7
-60
-54
-31
-40
-13
-123
-59
-32
-4
-41
-6
-9
-120
-26
-5
-89
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 -0.31
-11 0.27
-12 0.27
-13 0.27
-14 0.27
-15 0.27
-16 0.27
-18 0.06
-2 -0.19
-20 0.57
-21 0.35
-23 0.11
-24 -0.15
-25 0.31
-27 0.19
-28 -0.15
-29 0.19
-3 -0.57
-30 -0.15
-31 -0.15
-4 -0.81
-5 -0.81
-51 0.37
-52 0.15
-53 0.27
-54 0.15
-55 0.15
-56 0.15
-6 -0.49
-7 -0.71
-8 0.3
-9 -0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 donor
-1 8 donor
-3 8 9 23 cation
-5 7 8 21 22 23 rings
-6 26 27 28 29 30 31 rings
-6 4 5 11 12 13 14 rings
-6 9 10 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.3804
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113618955007368569
-10369192 42 18342175545353965999
-10411042 1 17832985332584937719
-10674148 151 18334289908363522224
-10930396 42 16660645134350244597
-11061554 47 18341323483967596768
-11135609 99 9799395737813565984
-11181472 205 18186520995967287924
-11408170 132 18337678620591973068
-11475781 23 18272937124614629238
-11578821 258 18196086875826166088
-12089408 11 18040712598560091914
-14294032 229 17968089773530549148
-14671636 106 8934997075673117304
-14918687 75 13984674684295431881
-14919807 6 18340495487402553054
-15065858 18 17918273191557529646
-15152005 290 18411133620186672677
-15419008 91 17916291905526328936
-15439362 3 18340487764208511126
-15444296 121 17822576121910256098
-15604295 49 18268141136689546744
-1577012 14 18335411366404138730
-15778101 99 18411136952659664835
-15890870 6 18337387150593023685
-16126227 98 18411419497552457809
-19302320 297 17967536774610085924
-19304152 47 17167856427531460341
-20105231 36 12613027268305831464
-21095123 293 17821731637605320356
-21585482 111 18261669277323535052
-21756936 100 18409444808976372327
-23389318 12 11743832600051778106
-23516275 100 17608922089847420293
-23522609 53 17313678152216492422
-23523766 6 17190650704136737183
-306946 40 17417796380450835480
-44280117 145 18056475277594963983
-44880568 143 18266458892583260424
-5719381 82 11455883685570401557
-58083652 198 15792010133687173670
-59521270 166 18410293632406469014
-6009941 240 18342739646005382534
-636775 72 18339636857961213376
-9511036 111 13551772785129230169
-9896288 288 18115027540492705059
-9962374 69 10953755429615365760
-9980921 7 18040988528671097701
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-582.68
-34.59
-3.4
-1.1
-70.3
-1.33
-0.05
--28.2
-2.21
--7.87
-0.25
--0.18
--0.68
-1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1249.935
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992796.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992796.sdf
deleted file mode 100644
index c316970a66443f1df1e49e448902d1a72c7caa5c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992796.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-136027083
-  -OEChem-10052120443D
-
- 47 51  0     1  0  0  0  0  0999 V2000
-    6.7441    0.5832   -0.6357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2752   -3.0332    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5071    0.7810    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1867    0.5458    1.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9699   -2.7851    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9329    0.4401   -0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9083   -0.6269   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8252   -0.2562    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5255   -0.8016    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5883    0.0214    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3673   -0.0102   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9415   -0.5840   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6961   -2.2955    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0920   -1.9731   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3709    1.4723    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0688    0.1410   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9939   -0.5784    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0933    0.1969   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3467   -2.5751   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1022    2.1122   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4330    2.2114    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3493   -0.3990   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3972   -0.2760   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3221   -0.9954    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4761   -1.7841   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0238   -0.8442   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8955    3.4915   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2264    3.5906    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9576    4.2306    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7811    1.3270   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5651   -0.5410   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2605   -1.6429   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7554    1.7333    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1067   -3.7917    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5903    0.5805   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4736   -0.7259    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0256    1.2820   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4524   -3.6564   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0500    1.5500   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6438    1.7282    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9432   -0.1589   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8094   -1.4413    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4464   -2.2603   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0577   -1.1698   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6860    3.9897   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2750    4.1663    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7966    5.3044   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027083
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-7
-6
-5
-8
-9
-2
-4
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.06
-11 -0.14
-12 0.03
-13 0.62
-14 0.12
-15 0.03
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.58
-33 0.36
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.5
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.55
-6 0.41
-7 0.06
-8 0.37
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 3 4 6 7 8 rings
-6 11 16 17 23 24 26 rings
-6 12 14 18 19 22 25 rings
-6 15 20 21 27 28 29 rings
-6 5 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BCB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.387
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.699
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18343587326805561836
-10673678 19 17460053970485227020
-10930396 42 18190997124793988704
-1100329 8 18339928237206114618
-11315621 136 18268984470481474015
-11497681 19 18059301934018697830
-11607047 74 16843020177948931025
-11646440 116 18412831287171657912
-12035758 1 18264751311959311784
-12166972 35 18201719570071320209
-12236239 1 18060422378541471067
-12516196 113 18412262818148402526
-12616971 3 17846504764302496811
-12788726 201 18264487287645357378
-12838862 33 18337661015035151468
-13402501 40 18186238429124839951
-13590594 115 18341331115512382857
-13911987 19 18188227437254305206
-14068700 675 17988922262547479369
-14170010 4 18340766034864578265
-14849402 71 18339933717811510585
-14955137 171 18412834585416780210
-15439362 3 18194398020605084036
-15849732 13 18060420226667702860
-15927050 60 17838055162897075940
-16988056 13 18262225707680443541
-17492 54 18334306378966911982
-1813 80 18129954381316444205
-18365409 1 17058921350409677478
-18681886 176 18342731949149980651
-21049683 271 18335146422498249948
-21267235 1 18271533004921251182
-21285901 2 18041556941026087350
-21641784 216 18043831805099430756
-221357 26 18334570222908057845
-23559900 14 18335136536057975843
-24771293 8 18201432606379619536
-24771750 20 17974301111772291092
-249057 3 18412823612529654807
-283562 15 18192716640245868066
-3178227 256 18336277811774048315
-335352 9 18409174303868349406
-350125 39 18047766067539630130
-4015057 19 18337955696993904955
-46194498 28 17822009847757792805
-484989 97 18193283111904336243
-6004065 56 18411978100455500754
-6669772 16 18126278881628504216
-6823239 73 16878225355033333509
-70251023 43 18196374724064254378
-7471813 234 18131067130419035281
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-577.86
-14.69
-3.84
-1.18
-14.86
-3.34
-0.05
--7.28
-4.13
--4.24
--0.34
-0.99
-0.54
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1287.338
-
-> <PUBCHEM_SHAPE_VOLUME>
-307.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992922.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992922.sdf
deleted file mode 100644
index 64ea7456ca66a366f37b7355ad994ededdad11f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992922.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-49830286
-  -OEChem-10062121533D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    0.4234    3.0363    2.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5099    3.0980   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5764    1.2921   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2258   -3.3060    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7694    0.4197   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2273   -1.9696   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0280    2.6697   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9471   -1.0938   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3271   -1.7110    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4343    0.2098   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8920   -2.1124   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5013    3.1297    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1225    3.5370   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1248   -3.0737    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6413   -1.1355    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2258   -0.7982    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3342   -0.9134   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5720   -0.6682   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5035   -0.2391    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6116   -0.3543   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1963   -0.0171    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8496    2.7443   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4162    1.1254   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8362    4.1717    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3265    2.5153    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0010    3.4710   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1850    4.5856   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8160   -3.9030    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6627   -4.2169    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6989   -0.9632    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8924   -1.1691   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6362   -0.4657   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9585    0.0241    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1510   -0.1808   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7580    3.3442    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2384    3.6733   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1908    0.4186    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830286
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-3
-12
-4
-11
-13
-2
-8
-5
-9
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.68
-10 0.41
-11 0.11
-12 0.28
-13 0.28
-14 -0.3
-15 0.05
-16 -0.15
-17 -0.15
-18 0.47
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.15
-23 0.4
-28 0.15
-29 0.27
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-36 0.4
-37 0.15
-4 0.03
-5 -0.62
-6 -0.57
-7 0.37
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 4 cation
-1 4 donor
-3 3 5 10 cation
-3 5 6 18 cation
-5 4 8 9 11 14 rings
-6 15 16 17 19 20 21 rings
-6 5 6 8 10 11 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.3208
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.137
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17470764411661242833
-104564 63 18194127304536312790
-10688039 33 17823993238191197325
-10967382 1 18410013243043653422
-11578080 2 17269151057426563915
-11725454 13 16665939376630798367
-12156800 1 17251415878930753145
-12403259 327 16083311502267035641
-13032168 30 16325377353159097280
-13132413 78 18342466893527144321
-13140716 1 18194400228175264442
-14178342 30 17617652597979291592
-14790565 3 18337409222055801364
-16945 1 18339927111945801434
-17138139 8 17042841770374798821
-17357779 13 18337665304768353789
-18219364 16 18262802998539364019
-18785283 64 18117298040893364601
-18981168 100 17834400398788313393
-20600515 1 18269570484408923772
-21041028 32 18050292466145706131
-21160774 45 17689441481488425828
-21197605 99 17333107325881493969
-21236236 1 18050008784305021478
-21524375 3 17623020400644842647
-21639500 275 18339353158544663207
-21641784 216 17898877680997882590
-22182313 1 17552354376655209342
-2334 1 17690280834156743494
-23419403 2 15515239803970336778
-238 59 17901909163183302607
-2748010 2 17976260458419479934
-283562 15 18194125118862617930
-350125 39 17761223501855644514
-352729 6 16968287700598750358
-3886686 26 17764554979960910834
-474 4 18270111456624177995
-6438718 38 17626659402344961141
-81228 2 17903932053866477810
-84936 182 17986668388475463265
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-400.51
-5.43
-4.53
-1.31
-3.76
-2.32
--0.13
--0.84
--0.16
--3.26
-0.12
-0.61
-1.19
-0.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-874.221
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1992937.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1992937.sdf
deleted file mode 100644
index f27a88e05b9c8a25fa94d7ec41f0aa9466423d35..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1992937.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-49831002
-  -OEChem-10052120443D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -6.2467   -0.8547    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -5.8503    1.3045    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6743    1.4043    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0599   -0.6934   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6430    1.1281   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0294    1.4668   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4517    0.1154    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.8008    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3160   -0.6826   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4110    0.5730   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1605    0.9351    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2278   -1.7517   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0539   -0.1413    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5979   -1.4616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9922    0.5996   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1337   -0.7788   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5150   -0.4405    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4226   -1.3007   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2670    0.9227   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9060   -0.9667    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6505    2.4153    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4796    1.9718    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8829   -2.7808   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6996    2.1461   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2856   -2.3045   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3049   -1.4735   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5644   -2.3780   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0780    1.6445   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2534   -1.1179   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5899   -0.2744    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9653   -1.9209    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
-M  CHG  2   1  -1   7   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831002
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-18
-8
-7
-5
-12
-4
-13
-11
-2
-20
-17
-9
-10
-6
-15
-19
-14
-3
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.52
-10 0.27
-11 -0.15
-12 -0.15
-13 0.13
-14 -0.15
-15 0.41
-16 -0.15
-17 -0.14
-18 -0.15
-19 0.16
-2 -0.52
-20 0.14
-21 0.27
-22 0.15
-23 0.15
-24 0.4
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 0.03
-4 -0.57
-5 -0.58
-6 -0.62
-7 0.91
-8 -0.15
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 1 anion
-1 2 acceptor
-1 3 donor
-1 5 donor
-4 3 4 5 10 cation
-5 3 4 8 9 10 rings
-6 6 15 16 17 18 19 rings
-6 8 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.1013
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.901
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10968037 39 18407761443002907031
-11315181 36 17988647410467965048
-11524674 6 17060620009875018399
-11578080 2 16662878138585163671
-12107183 9 17691408512390894554
-12236239 1 18187085061261772148
-12516196 113 17917990585843916552
-13167823 11 18410291432644552758
-13288520 33 18411419514315446157
-13533116 47 13470419829342231348
-13862211 1 18341612646597468287
-14251764 18 18341896311342699131
-15042514 8 18264773341121112931
-15183329 4 18335978692860253347
-15196674 1 18410575132082091302
-17834072 33 18411981386300699924
-17834072 8 18333728014012004999
-17844677 252 18409736157613534340
-1813 80 17022904544991650660
-19141452 34 18411418444584058351
-19489759 90 15770061618602491083
-200 152 18060136548261927570
-20645477 70 18412827950283158302
-21236236 1 18342176614442873145
-21267235 1 18409454686709757674
-21279426 13 18194964045754076255
-2215653 11 18272086089012468823
-22224240 67 16630517437348121206
-23035841 295 18334575737202791602
-23402539 116 18201996638559115709
-23536379 177 18410855455959860233
-23559900 14 18341606083481641640
-239999 70 18343305864845790742
-26918003 58 18202002135879708642
-29717793 49 18130793348076385276
-300161 21 18341325669377235256
-3004659 81 18334013887520464760
-335352 9 18410573985763511181
-3545911 37 18410292506354546390
-4073 2 18041002903436039538
-4214541 1 18410573968256756352
-42788 4 18410575088973896453
-4325135 7 18260833713907245828
-4463277 17 18409166610315559033
-5104073 3 18411701031877905218
-559249 180 18411697690668115959
-59755656 215 18408606924949122798
-59755656 520 16877661270591465475
-77779 3 18410575106670749808
-9709674 26 18190746521435669162
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.95
-16.09
-1.58
-0.59
-4.1
-0.11
-0
-1.91
--0.01
--0.1
-0
-0.07
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-827.58
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993243.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993243.sdf
deleted file mode 100644
index ef1f41d141bcfe93539d1eb1b79f8dbadeec0fb6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993243.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-49830817
-  -OEChem-10062121543D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -1.1300    2.0691   -0.3029 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3465    0.1190    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5391   -0.0521   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2629    1.4852   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0311   -2.4090   -0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3303   -2.3136   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1481   -0.3011    0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0581    0.7407   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0176   -0.2475   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4797    0.5349   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2462    0.3494   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1582    0.4354    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5741    2.0274   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4145   -0.4220   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5232    0.2380    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0873   -1.6497   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1756    0.4352   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2043    0.1403   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5580    0.2350   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2296   -1.7933   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6221   -0.0650    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7265    0.1919   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8394   -0.3301    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1391    0.3981    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5070    0.1840    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6397    0.5086    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1328    2.9541   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6463    0.5116   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0982    0.1574   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0694   -2.4826   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2969    0.7374    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0420   -1.0259    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8062    1.1480   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3245   -3.3255   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2138   -1.8335   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8108   -1.2776    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9449   -1.1935    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6531    1.0789    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1767   -0.6100    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7166    0.4113    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  2  3  0  0  0
- 22 33  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 36  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830817
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 0.05
-11 0.04
-12 -0.15
-13 -0.11
-14 0.03
-15 0.08
-16 0.41
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.36
-20 0.16
-21 0.56
-22 -0.18
-23 -0.14
-24 0.62
-25 0.3
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.37
-4 -0.57
-5 -0.62
-6 -0.9
-7 -0.73
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-3 5 6 16 cation
-5 1 8 9 11 13 rings
-5 2 3 15 18 21 rings
-6 10 12 15 17 18 19 rings
-6 5 9 11 14 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.637
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.966
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335140924971428169
-10162869 55 18411698817104341575
-10299344 5 16950003634399543721
-11646440 116 18131360717424865625
-11719270 70 18334858294849286635
-11963148 33 18187361060641549555
-12035758 1 18341324565444319105
-12236239 1 17676486151427897436
-12838862 33 18341599405440342829
-13140716 1 18266737076660103665
-13533116 47 17632019641795001262
-13540713 4 18049720724615256837
-13862211 1 18409162246887275375
-13914758 101 15267074613785535658
-14251764 18 17967252022588346717
-15048467 5 14549017688926386801
-15131766 46 14906464599102049800
-15142383 8 17313093133982865828
-1601671 61 18408887330473266813
-16728300 4 17387669644746315834
-19141452 34 17988639743851270966
-200 152 16660354875595330940
-20157964 124 15267349517588877508
-21033648 29 17560221644370591570
-21150785 3 13686295782018394419
-21267235 1 18040434365777300520
-21781051 124 18114764692588144115
-21792934 111 18339356341057199355
-22182313 1 18264767653924342127
-22224240 67 18343579655714500027
-22956985 138 17754167583965059386
-23402539 116 18272643580094079655
-23522609 53 17314818268191609797
-23536379 177 16226044483545673693
-23559900 14 18271533100101297420
-23569914 2 15263365827921049713
-23569943 247 17558008155217625615
-23845131 108 17335914386992723257
-24771293 8 18130778018652966000
-3004659 81 18259993686575394628
-3009799 131 16774081769544209513
-3178227 256 18335710459579232241
-335352 9 18411139164256294149
-3545911 37 18342182168130342791
-3633792 109 14045475422485099908
-4072396 5 18408321081626272374
-4073 2 16917062312843615726
-4340502 62 18272370862566507639
-465052 167 17603590741665322225
-469060 322 18339375058430548849
-5104073 3 18265050425786081665
-5385378 56 18341618066635757827
-57527293 21 17915153889637913736
-59755656 215 18341335500531242814
-7226269 152 18201717362268251873
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.79
-18.43
-1.75
-1.17
-20.25
-0.43
-0.19
--1.86
-7.14
-0.83
--0.33
--1.66
--0.06
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1069.663
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993335.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993335.sdf
deleted file mode 100644
index 0ac9cb54f7ede2e91ea612941280760e69d8baf4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993335.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-49830676
-  -OEChem-10062121543D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    6.7664    0.2848    0.5087 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5306   -3.3736    0.3400 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7728    2.0112   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0749   -0.6774   -0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3055   -1.6060   -0.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0453    0.9027    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9033    0.8169   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0065   -0.0768    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1673    0.6979   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5304    0.4920   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4063    2.0933   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5543    1.2889    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1292   -1.4749    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4498    0.1422    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4329   -0.6411   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7593    0.5752    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6598    3.1512   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4058   -2.0448    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5469   -1.2467    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5768   -1.2595   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9325   -0.0555    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9094    3.0504   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5630   -1.4407   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4519    2.2733    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2583   -2.1204    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3421    0.7578    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2910    3.0288   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2665    3.1875    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0722    4.0685   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5283   -1.7106    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3169   -2.0097   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830676
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-2
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 -0.15
-11 -0.3
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.11
-16 0.26
-17 0.26
-18 0.19
-19 -0.15
-2 -0.19
-20 0.16
-21 0.42
-22 0.15
-23 0.27
-24 0.15
-25 0.15
-26 0.15
-3 0.05
-30 0.15
-31 0.15
-4 0.03
-5 -0.57
-6 -0.57
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 3 cation
-1 4 donor
-1 6 acceptor
-3 4 5 15 cation
-5 3 7 8 9 11 rings
-5 4 10 12 15 16 rings
-6 5 6 15 16 20 21 rings
-6 8 9 13 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.0003
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18200017561153720832
-10319926 262 18267565963226598186
-10411042 1 18121218946893479739
-105312 117 17605543350543339309
-10595046 47 18260831536005521876
-10616163 171 18410577279486877943
-10835480 77 18270954657800354048
-11315181 36 18113054948154628876
-12107183 9 17757543058907260954
-12236239 1 17312821576312293104
-12403259 415 18059848489834017336
-12507560 40 18272087171797953404
-12616971 3 16950574259480726124
-13140716 1 18266187321632108545
-13167823 11 18260545598230808226
-13288520 33 18409448106735301744
-13583140 156 17988634203612568444
-13631057 29 18410854407961797554
-13675066 3 18131626786227083032
-13911882 115 18059866069087771510
-14341114 176 18413113844453915368
-14508225 48 18336815503336135765
-15042514 8 18335990861156951707
-15196674 1 18340487764402598478
-15352361 1 18338799034706843503
-15788980 27 16443062781785251294
-17804303 29 18412549812295336013
-17844677 252 18410862070610929256
-1813 80 17531249482322962229
-18927931 339 18409453613094729255
-19141452 34 18271250512511882635
-200 152 17561358478994897021
-20510252 161 18342740668197374681
-20645477 70 17346319224787102246
-21033648 29 17560503046090128760
-21065198 57 18411699846736098868
-21065201 7 18336261258795554680
-21267235 1 18335989765513068675
-22122407 14 16056609793450703035
-221490 88 18340490066426058328
-23402539 116 18260260875957972318
-23557571 272 18343306941975415492
-23559900 14 18411973689266118680
-26918003 58 18272369784561137434
-335352 9 18409728474517935141
-34797466 226 18059306439328705924
-350125 39 18340770454982089640
-3545911 37 18341895164934928528
-4073 2 18335424556570341210
-4214541 1 18410856525412277288
-4325135 7 18261396676429181220
-5104073 3 18270960146773190666
-559249 180 18117273666585051826
-573450 72 18187074019227830704
-67856867 119 18115592689843219764
-77779 3 18411420583778341476
-9709674 26 18342743970420498895
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-410.91
-12.76
-2.66
-0.7
-15.13
-0.09
-0
-1.67
--1.29
--4.33
-0.02
-0.28
-0.03
-1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-917.369
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993374.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993374.sdf
deleted file mode 100644
index 124d3dd494764015f615180df6d8c6214668303b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993374.sdf
+++ /dev/null
@@ -1,338 +0,0 @@
-49830728
-  -OEChem-10062121543D
-
- 35 36  0     1  0  0  0  0  0999 V2000
-    2.4538   -3.5862   -0.4253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0812    1.3139   -0.1169 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4774   -0.7041    0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1736   -0.6336    0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3786   -2.7193    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1732   -0.5915   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5511    1.7088    0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4782    1.4494   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5596    0.7336    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6200    1.0928   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4036    2.9709   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8279    1.0745    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2917   -1.3818    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9645   -1.3264   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0107   -2.6975   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2036   -3.3481   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4569    0.7795    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5456    2.9262    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1772    2.9389    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5463    1.1445   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7219    1.0740    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6839    0.0122   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4567    1.5597   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5881    1.4428   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1858    3.4522   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6049    3.2475    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3449    3.3900   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9067    2.1458    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8271    0.5595    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7329    0.7543    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3292   -1.2535    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2812   -4.4261   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9799   -1.1910   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2332    3.7597    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5818    3.8264    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830728
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-115
-66
-85
-83
-61
-19
-89
-79
-70
-110
-119
-94
-84
-74
-48
-109
-54
-39
-114
-33
-106
-112
-62
-117
-103
-45
-63
-12
-20
-11
-40
-23
-49
-72
-88
-24
-93
-37
-86
-59
-27
-113
-14
-10
-76
-60
-64
-107
-100
-32
-78
-105
-56
-29
-118
-6
-116
-50
-77
-25
-111
-16
-65
-104
-95
-52
-80
-101
-67
-17
-97
-42
-31
-30
-44
-22
-5
-71
-55
-58
-18
-3
-8
-108
-46
-53
-90
-9
-82
-43
-81
-38
-73
-41
-98
-51
-99
-91
-57
-96
-87
-4
-102
-92
-68
-47
-7
-75
-120
-34
-2
-35
-28
-21
-15
-36
-26
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-13 0.72
-14 0.41
-15 0.18
-16 0.16
-17 0.46
-18 -0.11
-19 0.08
-2 -0.08
-3 -0.87
-31 0.4
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-4 -0.62
-5 -0.62
-6 -0.58
-7 -0.57
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 6 donor
-3 6 7 17 cation
-3 8 10 11 hydrophobe
-4 3 4 5 13 cation
-5 2 7 17 18 19 rings
-6 4 5 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.3291
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.521
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18192740953391475684
-10670039 82 17181098151040236956
-11370993 70 18337378418096439796
-11725454 13 17169802554322067053
-12173636 292 18053385684628193854
-12403259 226 18117566119819950211
-12553582 1 17185879393841275640
-13134695 92 17760078523699071415
-13140716 1 18339365266036001624
-13583140 156 17241033362296441456
-138480 1 17906735795611305528
-14250199 8 18123743167602061381
-18219364 16 18408608062872668209
-18785283 64 18265630809032973155
-19930381 70 18410009901923282401
-20510252 161 17838343230432470650
-20621476 13 18121210987638202044
-20671657 1 18341061704755538443
-20681677 76 18189899717188438251
-21041028 32 17691983561125036225
-21524375 3 18336829800585756050
-21639500 275 18266733598079433431
-22182937 141 18198072562594236689
-23402539 116 17551511476021365662
-23598291 2 17700687372711868629
-238 59 18120627211620406581
-2748010 2 18337400455546722558
-31174 14 18120957018159238145
-350125 39 18338805631581366538
-474 4 18341328890761002001
-5939293 188 17905039257643543770
-7364860 26 18339648815207862602
-7832392 63 17475784360941838181
-81228 2 17545600514262838450
-9862522 239 18262778753586245008
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-371.83
-6.75
-4.95
-0.98
-1
-2.11
--0.12
--5.35
--0.22
--3.54
--0.36
-1.16
--0.31
-0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-748.414
-
-> <PUBCHEM_SHAPE_VOLUME>
-220.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993413.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993413.sdf
deleted file mode 100644
index 2ae279df6a316a93ab8ba0580b5d891da7e43d58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993413.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-49830338
-  -OEChem-10062121543D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    0.6131   -4.9701   -0.9178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6480    1.3157    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5271    0.1768    1.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1228    2.1491    0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0913   -0.9054   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7172   -2.7928   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6864   -0.4577    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1813    0.7199   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5320   -1.2496    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3291    1.0895    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5349   -0.7683    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7915    1.5282   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2639   -0.6801    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6767   -2.5897   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8184   -1.4873   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5783    2.6390   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5311   -3.3114   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7002    2.8914   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4215    0.4152    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8696    0.7420    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2772    2.0493   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8211   -0.2593    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6363    2.3552   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1801    0.0465    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5877    1.3539    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5266   -1.5730    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2884    0.1980    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2113    0.3600    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9089    1.3036   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6545   -3.0612   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3181    3.2933   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3250    3.7533   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8259   -1.5470   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5524    2.8432   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5525   -1.2820    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9539    3.3729   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9216   -0.7310    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6459    1.5924   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830338
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-8
-7
-4
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.11
-11 -0.3
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.43
-16 -0.15
-17 0.49
-18 0.16
-19 0.54
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.27
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 3 7 8 10 11 rings
-6 20 21 22 23 24 25 rings
-6 4 8 10 12 16 18 rings
-6 6 9 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F859C200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.7691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18410004412896763451
-10411042 1 17475516079635967927
-10483366 6 18193580904057488294
-10763959 59 18263086522199442788
-10835480 77 18264764360581847941
-10937287 8 18411703231033165246
-12107183 9 18335972130836131690
-12342043 65 13552288352950427704
-12403259 118 18261105326510221875
-12403259 327 16805046207162638248
-12422481 6 17749382638082844445
-12633257 1 15213583484969383988
-12788726 201 17905321085140720098
-13540713 5 18045207496351807178
-13583140 156 16951664935933694223
-13785724 45 17902785259324315330
-13955234 65 18195533597384221299
-13965767 371 18113612409202955132
-14117953 113 18337388245192538652
-14251764 38 18189619337286619297
-14294032 229 18127699433630003143
-1454969 45 18340204215516294911
-14767858 380 18271231833809570983
-14790565 3 18339643468157903101
-15183329 4 9079121068616546395
-15342168 16 18409448089766403511
-15840311 113 18049733911120708865
-15961568 22 17968101902032766405
-16988056 13 17978510828209184982
-17810953 82 18335703827754309004
-17844677 252 18124884452419452649
-18222031 100 11746938685302054219
-18681886 176 18410571786830108328
-18785283 64 18337951160754877814
-19319366 153 18201430351268698159
-19427546 62 18410012096688643275
-1979834 28 18334864878997033493
-20157964 124 18337388237119197997
-20505436 4 18115025329248068002
-20567600 9 18196390138036864932
-20715895 44 18190452754236677149
-21033648 144 18040427824151777677
-21049683 271 18051703135860454742
-21302155 148 18337394941251715771
-22149856 69 18272102565688814635
-23559900 14 18194124006434556563
-239999 70 18200316485675752079
-245318 6 17678758922992591509
-3472631 163 18268996551950041076
-474 4 18409450250082374571
-513532 50 18271817791596958996
-5219985 13 18341049713175102270
-6058803 2 17900809763852539754
-6327066 14 18337954601060300140
-67856867 119 18266175042014985267
-7808743 9 18267303329881297040
-960060 61 12175617395256966577
-9981440 41 18409452522252281195
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.56
-13.8
-4.49
-1.07
-17.54
-5.04
-0.02
--13.92
-1.49
--3.25
--2.14
--1.38
--0.14
--0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1090.24
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993424.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993424.sdf
deleted file mode 100644
index 671936076d6be911cd54d21758437edc05aee84c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993424.sdf
+++ /dev/null
@@ -1,750 +0,0 @@
-49830877
-  -OEChem-10062121543D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    2.7044   -2.4954    0.0453 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5427   -2.6234   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8745   -3.3312   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4345    0.8809    0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2237    1.5733    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7715    2.5323   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1858    3.7917   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2035   -2.6870    1.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1027   -0.4224    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5475    1.7718    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2583    2.9000   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6972    1.4146    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4440   -1.5544    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6184    2.6657    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3733    2.6372   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5227    3.9312   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6958    1.5175   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2962   -2.5753    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9071   -1.5802   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2094   -0.8240    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2924    0.1823   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0162    1.8466    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5298   -0.4952    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6115   -3.6221    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2224   -2.6267   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9332    0.8401    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0746   -3.6479   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0329   -0.4523    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6378   -0.5209    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5465    0.8659    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4529    3.3336    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9586    4.8600   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1892    3.4051   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7219   -2.5684    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2336   -0.8016   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2827   -0.1001   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3430    2.8833    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2591   -1.2619    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2749   -4.4172    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8020   -2.6483   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9609    1.0964    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3193   -4.4633   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1961   -2.7778    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7898   -3.2641    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 20  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 43  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830877
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-474
-42
-268
-436
-284
-145
-26
-96
-466
-280
-312
-339
-99
-23
-172
-337
-390
-248
-350
-245
-343
-40
-364
-174
-344
-300
-77
-136
-452
-122
-394
-207
-176
-446
-74
-169
-407
-85
-320
-97
-366
-10
-253
-348
-456
-277
-139
-429
-389
-203
-78
-69
-7
-173
-2
-459
-451
-346
-153
-165
-471
-14
-102
-267
-105
-50
-123
-431
-150
-488
-282
-381
-414
-5
-359
-306
-243
-34
-205
-104
-120
-46
-107
-128
-75
-387
-185
-342
-20
-440
-421
-94
-400
-264
-247
-98
-258
-182
-255
-152
-214
-175
-250
-362
-295
-213
-188
-288
-489
-422
-13
-25
-49
-301
-68
-131
-386
-399
-274
-405
-163
-27
-303
-133
-377
-271
-140
-467
-333
-41
-447
-53
-289
-134
-291
-485
-57
-6
-404
-160
-410
-79
-217
-426
-187
-287
-341
-388
-310
-95
-103
-292
-369
-464
-283
-465
-19
-361
-487
-355
-208
-206
-193
-32
-162
-149
-460
-438
-52
-18
-3
-371
-325
-305
-192
-458
-490
-307
-212
-65
-365
-126
-358
-233
-178
-223
-124
-360
-62
-397
-470
-9
-469
-299
-417
-326
-270
-76
-211
-118
-167
-262
-22
-235
-91
-476
-273
-281
-109
-8
-231
-67
-349
-269
-420
-416
-433
-296
-322
-110
-119
-473
-385
-479
-356
-491
-368
-21
-238
-92
-321
-272
-198
-202
-275
-441
-481
-38
-372
-444
-127
-54
-148
-375
-189
-246
-201
-39
-316
-59
-179
-101
-327
-115
-318
-463
-294
-4
-298
-222
-28
-336
-453
-278
-15
-155
-24
-70
-240
-191
-219
-259
-71
-209
-60
-87
-384
-137
-33
-477
-90
-236
-331
-200
-254
-395
-439
-129
-351
-44
-354
-475
-427
-80
-435
-334
-132
-141
-11
-89
-402
-29
-116
-357
-88
-242
-135
-376
-480
-197
-378
-161
-241
-482
-100
-106
-415
-263
-352
-194
-56
-230
-302
-428
-221
-286
-445
-379
-370
-171
-16
-419
-257
-93
-297
-17
-64
-374
-411
-147
-484
-125
-30
-383
-224
-225
-396
-432
-113
-437
-143
-373
-449
-472
-382
-210
-483
-63
-434
-340
-51
-130
-226
-478
-392
-424
-196
-82
-409
-195
-108
-237
-220
-442
-86
-117
-35
-309
-308
-170
-66
-154
-335
-266
-138
-345
-180
-450
-279
-486
-156
-455
-285
-403
-293
-251
-367
-457
-37
-159
-72
-199
-204
-83
-454
-276
-363
-398
-380
-319
-229
-61
-31
-328
-146
-183
-215
-84
-425
-406
-158
-190
-218
-228
-168
-184
-12
-177
-412
-401
-462
-73
-311
-408
-121
-304
-347
-157
-324
-393
-216
-47
-186
-43
-55
-468
-181
-112
-234
-45
-443
-353
-111
-81
-36
-330
-48
-114
-448
-430
-317
-265
-329
-144
-413
-244
-323
-239
-256
-142
-252
-418
-290
-227
-314
-461
-249
-261
-166
-151
-423
-232
-58
-313
-164
-338
-315
-260
-391
-332
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.45
-10 0.11
-12 -0.3
-13 -0.14
-14 -0.15
-15 0.72
-16 0.16
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.01
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.42
-44 0.42
-5 -0.57
-6 -0.6
-7 -0.62
-8 -0.98
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 8 donor
-4 5 6 7 15 cation
-5 4 10 11 12 14 rings
-6 13 18 19 24 25 27 rings
-6 17 20 21 22 23 26 rings
-6 5 7 10 11 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.2185
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.806
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18410859862786313720
-10871710 139 18339647857324576230
-11014199 57 18410577331137372326
-11552529 35 18202285822590880456
-11578080 2 17702655704615817185
-12100795 323 18270402668086150374
-12422481 6 18122940627588535761
-12539773 59 17557168360361886803
-12553582 1 18120669177350001920
-13004483 165 18197771301167332223
-13122387 1 17905327325442545954
-13140716 1 18339364174946308632
-13402501 40 17547296605570059462
-1361 2 18195804060275411109
-13911987 19 17540539445165999996
-14178342 30 18339353154265591728
-14251757 5 17835544630080585702
-16728300 4 16669644399698019235
-19026451 147 17766549536149352567
-19141452 34 18411144627792973593
-19319366 153 17390530505709969634
-19930381 70 17688312704243625995
-21133410 171 17543292433188391098
-23227448 37 18339361855552724747
-23559900 14 18047750391589942728
-238918 7 17043997301007762430
-25265897 201 17914363227985176639
-3298306 158 17255963368871028037
-38695281 34 18194680372625236285
-463206 1 18410575076105182816
-469060 322 18267309922197290962
-5309563 4 17977388561861193643
-9709674 26 18264492784776611320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-522.85
-8.66
-6.07
-1.14
-6.04
-0.4
-0
--3.88
-1
--3.7
--1.36
--0.71
--0.64
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1139.983
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993548.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993548.sdf
deleted file mode 100644
index 7b4874196e2adca44901589ecfe20462af68c01a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993548.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-49830743
-  -OEChem-10062121543D
-
- 36 37  0     1  0  0  0  0  0999 V2000
-    0.6087   -3.6440   -0.0093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2463    0.6978   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6382    1.2131    0.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7368   -2.6342   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1879    1.2412    0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2998    1.5919    0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.5660    0.3476    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3948    2.6696   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2935   -0.2825   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0172   -0.9836    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9618    0.0330   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6264   -1.6192   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3721   -0.6360    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4520   -2.2889   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1279    0.1804   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5295    0.5463   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3060   -0.2405    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0806    1.6801   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6177    0.1466    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4023    1.9813   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7452    2.0156    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0924   -0.0885   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5478   -0.3868    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9211    2.3009   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3998    3.0039   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9338    3.5486   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5676    0.5440    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1180    2.0299    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6784    1.0757    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6357   -1.9513   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7772   -1.0909    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6885    0.6312   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9450   -1.1461    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5075    2.3203   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2670   -0.4354    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8792    2.8548   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 15  2  3  0  0  0
- 13 31  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830743
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-22
-11
-25
-2
-27
-15
-8
-26
-33
-17
-21
-18
-20
-7
-16
-9
-29
-10
-6
-31
-5
-23
-32
-28
-19
-30
-14
-3
-12
-4
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.03
-11 -0.15
-12 0.16
-13 -0.18
-14 0.49
-15 -0.18
-16 0.03
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.36
-20 0.16
-27 0.36
-28 0.36
-29 0.15
-3 -0.99
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-5 -0.62
-6 0.27
-7 0.28
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 4 9 10 11 12 14 rings
-6 5 16 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.5021
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186810179793272593
-10411042 1 17619065475101988759
-10493431 412 18409732859325888901
-117890 112 18343862238734783232
-11823591 26 18340761577252527175
-12107183 9 18263071151065768490
-12236239 1 18260263075360945242
-12293681 160 17775006777726138971
-12390115 104 18270695237348326363
-12403259 118 17822020817568353525
-12422481 6 17385723547977996733
-12516196 113 9079111155014401644
-13073987 5 18263076785899174370
-13167372 99 18335980883309996272
-13540713 5 18269535192705480879
-13785724 45 17759514479141257402
-13955234 65 18119817911023063515
-14123256 34 8862654737719426725
-14790565 3 18410294718015238685
-15188451 53 14129352814526064881
-15778101 99 18411704317691409590
-17134984 74 13901896804552662789
-17834072 32 18410294752379959652
-18222031 100 8718823176203230878
-18785283 64 18191866725715269379
-200 152 11527957767750076614
-20281389 69 18408039610897472001
-20554085 129 17845917568562832218
-20621476 66 18411140259942712264
-20645477 56 18412545435338442135
-21033648 29 18271236240055860432
-21236236 1 18339922723048452599
-21421861 104 17895740817642931234
-21452121 103 18263362482543874143
-22224240 67 18333454231996850915
-22950370 63 9223235165000601822
-23402539 116 18272081742911695182
-23559900 14 18273500070579512438
-25147074 1 18268972255494380543
-268830 7 17896307181847497484
-2767999 5 18343861104536609905
-2838139 119 18341041965223288629
-2916195 48 18201433709542506097
-293599 30 18341896285847331921
-312425 54 15791734062264981425
-3411729 13 18336548192781609315
-3472631 163 18341054098474076164
-351380 3 8502651502265291201
-4214541 1 18264485251767587734
-465052 167 7781507140154655768
-5104073 3 18041551572654635976
-5385378 56 18339928099682791227
-59682541 35 18335712672030494793
-59682541 52 16486701246940071044
-6327066 14 18409161096068441197
-633830 44 18412823573316079070
-77188 2 17042042936464633671
-7808743 9 18411134749409753985
-7970288 3 9151169844375381453
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-392.65
-15.21
-3.15
-0.82
-1.57
-2.21
-0.06
--15.18
-2.72
-1.59
--0.45
--0.09
--0.15
--0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-816.533
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993584.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993584.sdf
deleted file mode 100644
index 6e66d996bf4fbf3f5b0024f24b2763b19938e7f4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993584.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-49830598
-  -OEChem-10062121543D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -4.5525   -1.3629    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2110   -2.7917   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3313    2.5964    1.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5832   -5.0033    0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8628    2.1037   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1122    0.3497   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5673    1.3245   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8670   -1.1208   -0.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3692    2.0789   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2445    2.8686    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1364    1.6644    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3841   -1.4196   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3755    2.1659   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1716    3.7445    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2967    3.0377   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1983    3.8140   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9286   -3.2098   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1418   -2.3267   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4326   -2.7805    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6572   -4.5260    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5984   -4.1158    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5709   -1.8839    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5097   -0.5312    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6672    0.3784    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8679   -0.0594   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5630    1.6777    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9262    0.8340   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6797    2.4935    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6896    0.5195   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1937    0.5166   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2880   -1.8021   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0421    1.3311    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0124   -0.8119    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8504   -1.1890   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5086    3.0236    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4338    1.5669   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0938    4.3487    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4739    3.1074   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6492    4.4832    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4988   -1.2024    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0022   -1.2925   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4542   -5.2580    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5790   -4.5349    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5309   -2.3841   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5599   -0.0247    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0106   -1.0518   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6445    2.0572    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8829    0.5436   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6502    3.5155    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 27  2  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  2  3  0  0  0
- 22 44  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830598
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-97
-35
-5
-26
-7
-81
-15
-80
-19
-84
-47
-72
-68
-32
-33
-16
-74
-53
-73
-62
-13
-42
-89
-30
-18
-22
-58
-70
-82
-49
-51
-107
-52
-38
-44
-17
-4
-65
-9
-88
-105
-10
-14
-45
-25
-61
-90
-2
-39
-64
-29
-108
-75
-69
-99
-23
-60
-83
-85
-57
-104
-91
-41
-3
-56
-34
-106
-66
-77
-43
-11
-28
-20
-6
-76
-27
-63
-48
-31
-103
-59
-21
-71
-93
-40
-46
-92
-78
-24
-100
-94
-98
-96
-36
-95
-101
-102
-55
-37
-86
-12
-67
-8
-87
-54
-79
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.68
-10 -0.15
-11 -0.3
-12 0.28
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 0.03
-2 -0.36
-20 0.16
-21 0.16
-22 -0.18
-23 -0.18
-24 0.03
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-3 0.03
-32 0.15
-35 0.27
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 0.18
-7 -0.18
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 3 7 9 10 11 rings
-6 4 17 18 19 20 21 rings
-6 5 24 25 26 27 28 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6452
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.917
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18339916031252132807
-10049733 16 18120394291866831652
-10305334 12 17987528008894919141
-10429389 16 18129125380558137758
-10454371 7 18194695976368251212
-10670039 82 18410014330155455446
-1100329 8 18050006889728006639
-11135609 187 18337095801486668693
-11513181 2 18059857220795785423
-11578080 2 14763527945947294833
-12978246 48 18122056507821658088
-13122387 1 17834391228969884829
-13402501 40 18340202007064100820
-1361 2 18409731742387076369
-13773456 30 17612848428083079172
-138480 1 17401487044569584946
-14251757 5 18192149523952532316
-14765038 42 18201176389578270281
-14840074 17 18113344106406261661
-14932702 115 17981898750174345392
-15297060 5 18343028799961846736
-15320467 1 18410574028402155248
-15629462 23 16915685604976238256
-16992787 43 18410566272656453533
-17627616 140 18264767658351372402
-19611394 137 17826804938416389331
-19930381 70 18194119608034436017
-20764821 26 18339631270371661530
-21623110 236 18339640032448148173
-21795232 40 18044073856112467133
-325973 47 17907578382569741436
-392239 28 18413110558640682936
-437795 96 17406539781630927680
-469060 322 16950279645697799599
-50150288 127 17059227920991009761
-5081480 168 15689278016724058295
-6287921 2 18120102679932968500
-6371009 1 18193814004147799010
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-10.35
-7.03
-1.05
-10.01
-5.67
-0.03
--6.78
-0.42
--0.2
--1.4
--0.8
--0.64
--0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1203.031
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993634.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993634.sdf
deleted file mode 100644
index ee045aae7db155d63f5ae152741afc95808bde83..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993634.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-49830657
-  -OEChem-10062121543D
-
- 72 75  0     0  0  0  0  0  0999 V2000
-    1.1483    4.5364   -1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0388   -3.4060   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0985    3.4604   -3.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0441   -0.3040    0.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3294   -0.6260    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7776   -1.2398    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7525    3.8001   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4726   -1.7231    0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9708    2.9319    3.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4991   -2.6530   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2649   -1.9184   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7303   -3.8643    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8344   -1.8246   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4683   -3.2329   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9486   -2.4177   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1769   -1.3420    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7160    0.9988    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8560    1.7598   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5272    3.0614    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2472    1.5396    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6313    3.8558   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3169    2.9846    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7168    4.5570   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0584    3.6020    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9182    2.8411    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1897   -2.2459    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4135    3.7684    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7077   -2.3822    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2012    3.7587   -2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8987   -1.7064    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1178   -2.4251    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7183   -3.7469    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9067   -0.3332   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1098   -3.7984    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9171   -4.4536    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3088   -1.7494   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0994    0.3221   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2982   -0.3847   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6493   -4.4079    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8988   -4.5764    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8054   -3.5217    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9896   -1.4222    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8054   -0.9782   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7059   -2.4386   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3884   -3.7795   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6283   -3.9247   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3517   -2.4281   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6177   -3.4209   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4414   -0.3290    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4446    1.3503   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9159    0.9595    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3093    2.6389    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7171    2.0814    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5554    4.8643   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2141    5.4638   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8199    4.6191    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3328    3.2626    3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4388    4.1386    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0541    4.6474    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5002   -0.7115    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6637    2.8162   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9303    4.3397   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8239   -4.2908    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0045    0.2700   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0354   -4.3704    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0894    3.4878    3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9023    2.6159    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9269   -5.5141    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2575   -2.2818   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0915    1.3841   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2262    0.1259   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4464    2.9540   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3 29  1  0  0  0  0
-  3 72  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 66  1  0  0  0  0
-  9 67  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 51  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 27 59  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 32  2  0  0  0  0
- 29 61  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 69  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 70  1  0  0  0  0
- 38 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830657
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-68
-74
-34
-59
-70
-9
-60
-37
-56
-75
-17
-76
-45
-27
-90
-58
-32
-52
-42
-91
-65
-31
-72
-88
-44
-67
-89
-21
-86
-47
-61
-62
-85
-73
-35
-41
-82
-43
-29
-77
-81
-66
-55
-40
-50
-84
-36
-22
-51
-10
-48
-92
-57
-46
-80
-39
-24
-93
-63
-25
-69
-78
-87
-83
-19
-33
-79
-8
-16
-4
-13
-18
-54
-53
-28
-11
-71
-3
-20
-49
-14
-2
-30
-26
-64
-5
-23
-15
-7
-6
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.57
-10 0.18
-11 0.11
-15 -0.15
-16 -0.09
-17 -0.02
-18 -0.15
-19 0.09
-2 -0.57
-20 -0.15
-21 0.54
-22 0.3
-23 0.3
-24 -0.15
-25 -0.15
-26 0.69
-27 0.27
-28 0.12
-29 0.28
-3 -0.68
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 0.59
-48 0.15
-49 0.37
-5 -0.71
-50 0.15
-51 0.15
-56 0.15
-57 0.15
-6 -0.49
-60 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.36
-67 0.36
-68 0.15
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-72 0.4
-8 -0.55
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 8 donor
-1 9 cation
-1 9 donor
-4 10 12 13 14 hydrophobe
-5 4 5 11 15 16 rings
-6 17 18 19 20 24 25 rings
-6 28 30 31 32 34 35 rings
-6 30 31 33 36 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.4869
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 18198637539983179363
-11093857 5 18193820562341619496
-11093857 51 17326613004073504405
-11513181 2 18057322992675402999
-12925494 130 18410569618335567971
-13692115 27 18271533005364681234
-14068700 675 18202000993228465169
-14114211 80 16390458086942478289
-150020 26 17979068615965493553
-15320467 1 17760366991483354749
-15400415 2 17185316990230389997
-16067689 391 17123941748118639182
-16993438 75 17901112918995959881
-19311894 1 17910678657404584370
-20764821 26 17328860998619608593
-21049683 271 18268159828486718038
-21133410 127 17609769061370774989
-23559900 14 18412541050436250979
-3103668 31 18190744128648028453
-4144715 1 18263928920137925563
-42626532 9 17897176912134913171
-4435113 14 17557716759319570182
-46939830 39 17967541155143938469
-9961470 85 18342170082061419001
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-734.53
-13.67
-8.46
-1.87
-0.12
-4.95
-0.22
--19.22
-2.33
-0.59
-0.84
--0.26
-2.96
-3.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1577.855
-
-> <PUBCHEM_SHAPE_VOLUME>
-404.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993661.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993661.sdf
deleted file mode 100644
index cd0b8c07eb963a751040b8a3772e265f1cfdca71..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993661.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-49830508
-  -OEChem-10062121543D
-
- 54 56  0     0  0  0  0  0  0999 V2000
-   -3.8420   -3.5258    0.0889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1583    1.4276   -1.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6468    2.7574   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5020    0.6270   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3137    2.2021   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9634   -0.1995    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8968    2.1682   -0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5042   -0.8154    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4428    0.5207   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8650   -2.4928   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3114   -1.6466   -0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0816   -4.0169   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0563    1.5625    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3519    0.4567    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8896    2.8084    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4807    0.5966    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6327   -1.3132   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6318   -1.9102    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0183    2.9486    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3138    1.8427    2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9335   -1.3343    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0925   -0.1229   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8530    1.0463   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6940   -0.1651    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1537    1.0252   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4765   -2.7305   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1642   -3.1826   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1867    1.0408    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2508   -4.2075   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6939    2.4383   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9779    2.1370   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1235    0.0569    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4251    3.6881    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3684   -0.9363   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9301   -0.2507    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8891    3.9184    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6377    1.9513    3.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4575   -0.4982   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3599   -2.2595    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1039   -0.1490   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4090   -3.3495   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2117    0.6616    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7227    0.6942    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2282    2.1327    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5619   -5.2468   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2237    3.3806   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0643    2.5414   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4319    1.6444   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2669    1.8560   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7061    3.1473   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9054    1.4928   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1892    0.0016    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5928   -0.6958    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7600    1.0581    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 13  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 26  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 27 29  2  0  0  0  0
- 28 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830508
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-44
-58
-39
-16
-27
-45
-19
-47
-12
-18
-56
-4
-40
-54
-59
-55
-15
-22
-5
-31
-48
-14
-49
-17
-25
-33
-8
-11
-46
-34
-36
-20
-35
-21
-32
-23
-42
-24
-9
-51
-57
-7
-1
-43
-29
-28
-6
-37
-13
-52
-50
-2
-38
-10
-30
-26
-41
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 -0.6
-11 -0.62
-12 -0.62
-13 -0.01
-14 0.1
-15 -0.15
-16 -0.15
-17 0.1
-18 0.41
-19 -0.15
-2 1.45
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 0.08
-26 0.72
-27 0.18
-28 0.36
-29 0.16
-3 -0.65
-30 0.28
-31 0.28
-32 0.28
-33 0.15
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.42
-39 0.15
-4 -0.65
-40 0.15
-41 0.4
-45 0.15
-5 -0.36
-6 -0.36
-7 -0.36
-8 -0.6
-9 -0.91
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-4 10 11 12 26 cation
-6 11 12 18 26 27 29 rings
-6 13 14 15 16 19 20 rings
-6 17 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6C00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.0583
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.925
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18126584512202245260
-11135609 187 18411702059040538673
-11370993 70 18411699842113902068
-11582403 64 17314501531569717235
-12107183 9 18262507106017246378
-12156800 1 17031289510970205301
-12788726 201 18194407916578603250
-12978246 48 18410018740612140728
-13560911 43 17972597972603019744
-14117953 113 18336543803361839556
-14767858 380 18272356574006671759
-15003188 8 18335132038900143022
-17138139 8 17915996080414756533
-19319366 153 18198612247633449423
-19930381 70 18118688712754826149
-20511986 3 18187914119564122320
-20642791 105 18337382846434445387
-20715895 44 18337107861485108573
-20764821 26 18128533958475401873
-22749437 52 18341621360627098048
-4066623 53 17621574526339593831
-4366758 6 18195222474036659040
-469060 322 18046085996982864147
-5171179 24 17628343081423426931
-6371009 1 18268418049861609376
-6523845 18 17908748026307030687
-9981440 41 18339643343572872867
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.01
-12.77
-4.89
-1.73
-9.26
-4.33
--0.48
--7
--0.34
--3.6
-0.24
-0.04
--1.64
--1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1279.096
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993722.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993722.sdf
deleted file mode 100644
index 3b3c5287414492bfb877c906abed6c02d3346a5b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993722.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-49830673
-  -OEChem-10062121543D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    5.3302    3.0663    0.4508 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9988   -0.6623   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7530   -2.6513   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5800   -3.2650   -0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1306   -0.8900    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2245   -0.7494    2.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9029    1.4021   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9213   -0.1322    2.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2037    1.3116    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3082   -0.2983    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5170    0.0250   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6444   -0.6336    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1272    0.3781   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1168   -0.3896    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1073   -0.0025   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2522   -0.6673   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7646    1.7106   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1465   -0.6130   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4517   -0.3429   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4407    1.0607   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4214    2.0519   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8033   -0.2718   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5407    0.8525    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0373    0.5542   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8162   -0.5070   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1338   -0.9616    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5828    1.7574    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1759   -0.0566    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9006    1.3029    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4215   -2.3789   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5217    0.2428   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2965   -0.9320   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5166    2.4954   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4136   -1.6563   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8854   -0.3566   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0711   -1.1652    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1531    3.0942   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1057   -1.0959   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0887    2.3923    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0784    0.1412    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8119   -0.2052    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0851    2.3150    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0514   -1.2529   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2158   -0.3670    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7113    2.0083    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9362   -3.6094   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 30  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 25 26  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830673
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-12
-28
-7
-36
-33
-13
-39
-32
-11
-16
-27
-31
-40
-43
-37
-14
-19
-21
-35
-3
-38
-17
-6
-23
-9
-8
-10
-41
-2
-42
-34
-4
-24
-26
-5
-29
-20
-22
-25
-15
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-12 -0.15
-14 0.37
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.15
-22 -0.15
-23 0.12
-24 0.69
-25 -0.15
-26 0.09
-27 0.19
-28 -0.15
-29 -0.15
-3 -0.65
-30 0.63
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.37
-4 -0.57
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.5
-5 0.3
-6 -0.71
-7 -0.55
-8 -0.88
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 3 4 30 anion
-3 6 8 14 cation
-5 5 6 10 12 14 rings
-6 10 11 12 15 16 19 rings
-6 13 17 18 20 21 22 rings
-6 23 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-124
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.4408
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.169
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 17632295691969021260
-11315181 36 17385443241781074541
-11524674 6 17968375740831814243
-13533116 47 18343861122291076176
-13668630 136 17676207969978829228
-13685833 64 18409449176783480254
-13782708 43 18334575694664542814
-14028597 1 17203335463861768810
-14118638 360 18410292493897529488
-14251764 18 17632858650359532772
-14849402 71 17131264808828352744
-14856354 85 16415477199207602445
-150020 25 17822287972517379310
-15064986 266 18334018254959516228
-15119646 104 17989487407535046558
-15183329 4 17847061103520638508
-15328684 2 17060347275288792682
-15352257 5 18260551138538504322
-15419008 47 17749378282669956877
-15419008 91 17313929935241131117
-15510794 2 17967247611266758018
-15716309 27 18202001032152364765
-1577012 14 17489873751594445848
-19377110 9 17489591142835812412
-21130935 74 18272087244454155827
-21267235 1 18411703158630495060
-21315759 40 17775000210715815941
-21623969 137 18335425672523392154
-2303208 19 17967534571016750480
-23081809 10 17561081431739266924
-23522609 53 17631189634637961841
-23559900 14 17022896909099480341
-23569943 247 18272081643917438047
-23576562 1 14057588798187036150
-249057 3 15936405663764769599
-25269216 80 15140977153172367963
-3383291 50 18259705605253745867
-34797466 226 17168148970591556620
-3663271 9 17346597491196330474
-397830 11 17387414755532874492
-4408954 64 13396952554678252230
-44880568 143 17095240311023997421
-50009960 94 17680976406772267306
-504579 68 12901551230614118138
-5104073 3 18272088245756445472
-5265222 85 16298678290606769859
-58083652 198 18202275927139516633
-6176135 31 17418091006111244726
-9962374 69 18341036489867798086
-999808 66 18260272949469802595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-567.6
-25.8
-2.24
-1.52
-13.64
-0.45
--0.48
-10.21
--1.64
-6.19
-0.04
--4.78
-0.32
-1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1268.12
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993781.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993781.sdf
deleted file mode 100644
index b51a2e18afcc9df42363aa744e82a6dd1a1fa99d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993781.sdf
+++ /dev/null
@@ -1,406 +0,0 @@
-49830745
-  -OEChem-10062121543D
-
- 50 52  0     1  0  0  0  0  0999 V2000
-   -3.1614   -1.4387    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8943    1.2348    1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3806    0.1678    0.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4081    3.7005   -1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4098   -0.1953    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9335   -0.0519    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.5666   -1.2174    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2223    1.2387    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7707   -2.4811   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2847   -2.6683   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9495    1.9008    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6198    1.4942    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4383   -1.9481   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7497   -3.5627    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3162    2.1895   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2893    3.0001   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9431   -2.1224   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6316   -3.7371    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1249    3.2758   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7114    1.7900   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4780   -3.0169   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3189    1.0226    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7311    0.6024    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6515    1.2973   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1486   -0.4909    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9669    0.8623   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4866   -0.8459    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6350   -0.3127    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8696   -0.9981   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0825   -2.1297    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7295    2.1080    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2558    1.3323   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0554   -2.2297   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2850   -3.4128   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8632   -0.6779    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6355    0.8952    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3564    0.6204    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8428   -1.2450   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3987   -4.1278    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2964    3.4015   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6025   -1.5596   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0484   -4.4325    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5538    3.8629   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2683    2.1458   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5537   -3.1514   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7660    0.6619    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3970    2.1682   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4613   -1.0606    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7249    1.3726   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8626   -1.6915    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 35  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 26  2  0  0  0  0
-  5 27  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 37  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 39  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  3  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830745
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-106
-32
-111
-62
-86
-51
-28
-43
-63
-29
-72
-7
-2
-105
-94
-10
-45
-115
-109
-9
-40
-26
-83
-104
-93
-50
-64
-123
-99
-58
-46
-59
-114
-74
-85
-4
-56
-87
-48
-23
-90
-88
-81
-57
-132
-71
-24
-68
-125
-34
-37
-113
-14
-70
-120
-128
-22
-84
-3
-21
-108
-121
-80
-60
-89
-77
-112
-97
-16
-53
-6
-38
-61
-102
-31
-103
-39
-78
-76
-126
-11
-122
-118
-5
-35
-73
-65
-49
-42
-36
-13
-131
-69
-127
-95
-25
-54
-41
-116
-27
-15
-130
-8
-75
-119
-67
-129
-18
-98
-19
-91
-117
-55
-124
-96
-82
-30
-100
-66
-79
-107
-52
-33
-92
-110
-101
-17
-20
-47
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 -0.14
-11 0.08
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.03
-16 0.16
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.36
-20 -0.18
-21 -0.15
-22 -0.18
-23 0.03
-24 -0.15
-25 -0.15
-26 0.16
-27 0.16
-3 -0.99
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 0.27
-7 0.28
-8 0.28
-9 0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 10 13 14 17 18 21 rings
-6 4 11 12 15 16 19 rings
-6 5 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.1623
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10939801 23 18264773332346477592
-1100329 8 18267305520071699973
-11014199 57 17690276436553727418
-11513181 2 17775006743630755567
-11524674 6 17632574937641616261
-11578080 2 16952800663042046455
-12422481 6 18342741775718519411
-12522641 33 17974838481433962061
-12597179 24 17901371313045717093
-12788726 201 18338229470899100434
-12838863 1 18269824458689322687
-12839892 36 18338513049797967000
-13140716 1 18197499730374741089
-13402501 40 18343025471166798610
-13561361 72 18411138000874154862
-13642711 20 15912748549384778250
-14117953 113 18410577271387352949
-14251757 5 18263924513664360198
-14394314 77 18338800129596820345
-14840074 17 18408326596401229897
-14866123 147 18412256242817853034
-15274700 242 17970041475457023152
-15420108 30 18131633353522547727
-16110190 28 18339078319223866056
-16112460 7 18200599223209330656
-17138139 8 17553713565883314524
-20721686 56 18410297982359487755
-21796203 349 17902269815545108881
-22113638 7 18267302230248252655
-22956985 138 17903079936972451626
-238918 7 18131072619350225678
-3052486 1 18338250348402778566
-338550 245 18408889512554062502
-4093350 32 16486706753457253407
-59755656 215 18059866038674535398
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-11.86
-4.95
-1.21
-7.21
-1.39
-0.12
--1.4
--4.95
--2.28
-1.63
--0.01
-0.09
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.034
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL199383.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL199383.sdf
deleted file mode 100644
index a3ec7991ae0dc5bb1eeecb4e2b642c2dcce3a920..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL199383.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-44406014
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -0.8560   -3.0847    0.4962 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7650   -2.6469   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5569    1.7572    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2601   -1.5935    1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3943   -2.6518    1.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4921   -0.4943   -1.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4663   -0.9132    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7207   -0.5052    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3400   -2.1902    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2445   -0.5708   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3103   -1.6194   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4495    0.7136    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8075   -0.3695   -2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0288   -1.6391   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8035    0.1959   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7679    1.9270    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8355    0.6787    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7871    1.5573   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7453   -0.6408   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4723    3.1055   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5399    1.8571   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7126    2.0820    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6708   -0.1161    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6545    1.2453    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8583    3.0706   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4917    0.8454    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0543    0.3740   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1848   -1.6815    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7219    0.2862   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1308   -1.3507   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8852    0.3129   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6901    1.9864    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3935   -0.2526    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0578    2.2187   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7676   -1.7036   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9421    4.0508   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6189    1.8301   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6949    3.1432    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3738   -0.8221    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4068    3.9881   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9900    0.0850    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1441    0.4043    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1325    1.4224    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44406014
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-11
-20
-10
-31
-32
-30
-5
-36
-12
-15
-28
-29
-14
-6
-8
-25
-23
-21
-33
-9
-19
-24
-4
-7
-37
-18
-16
-35
-2
-17
-13
-3
-27
-22
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.11
-10 -0.15
-11 -0.05
-12 0.05
-13 0.44
-14 0.71
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 -0.15
-26 0.28
-27 0.15
-28 0.27
-3 -0.36
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-5 -0.73
-6 -0.73
-7 -0.01
-8 -0.2
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 1 7 9 10 11 rings
-5 4 5 7 8 9 rings
-6 12 16 17 20 21 25 rings
-6 15 18 19 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02A594FE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.1705
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.939
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 10015281526191898577
-10319926 262 18334019410658938638
-10554248 39 15698010626419972772
-10622 236 11461857379884920857
-10981352 41 11242553153947013937
-11374522 101 18113620127692424004
-11399510 152 18044937024801546712
-117089 54 12325333423326535792
-12107183 9 18187078417649108962
-12403259 118 18262802985585923086
-12422481 6 17385725751169255103
-12633257 1 16081095908515933134
-12838862 33 18188202110491836005
-12925494 130 18334297517975120603
-13103583 49 17313380175859573378
-13402501 40 18343019977956991641
-13911987 19 16917068854390043247
-14123256 34 12685083766615142096
-14223995 32 18191304884032131404
-14251732 14 10447930576939882596
-14251764 30 8070029977909342516
-14428016 30 18200302351175998304
-14466204 15 18409169934815587376
-14739800 52 18335977563204792147
-14767858 380 13686294682074198270
-14950920 106 15213602108105913285
-14951699 99 18263648527825224308
-15238133 3 18334019428165608956
-15274700 208 16127229278679632880
-15350500 185 17896022271150593701
-16993427 108 16736665552530048299
-18608769 82 18411423938886206803
-19246450 95 16806707517713991300
-195137 95 18271796913808658848
-20554085 129 18338224986831807673
-20715895 44 18412547587370648204
-21033648 29 18341897415808723054
-21133410 221 17985806349579269128
-21196832 93 9223224179123631336
-21304303 282 17916571180741994782
-21859007 373 18339927013646435204
-21968339 14 17060055900807453310
-22765269 38 17846495941775084564
-23522609 53 17241627151117102068
-23559900 14 18265636311203175470
-23929065 36 18265330789005247955
-2748736 6 18411696582313443485
-2838139 119 18341329998915169175
-2916195 48 18342740714998604255
-312425 54 17967526883621708602
-3459 39 18335125471742510873
-34797466 226 17631740366115307325
-4371632 12 15696287806676720379
-44249763 50 17989202693767710527
-465052 167 12396300353173189234
-5104073 3 18041000617928213515
-5969126 39 18269555117390907559
-6371009 1 18260548931400048837
-6371380 46 18337681806830076118
-6697151 62 17057829325506198766
-7918774 8 11963387427823306466
-8863177 126 10665236972532148028
-9981440 41 18187657881873388899
-999808 66 12973878200663660040
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-512.24
-18.8
-3.58
-1.42
-11.83
-0.21
-0
--16.54
--6.71
--4.25
--0.52
-2.52
-0.11
-2.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1117.997
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993877.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993877.sdf
deleted file mode 100644
index 7f4d7156a976e5e1146847af0402d9c93c503120..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993877.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-49830755
-  -OEChem-10052120443D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -0.7850    0.0955    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3568    2.2190    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7811    1.9940    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8806   -0.1193   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2097    0.6029    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0395    0.1457    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0072    0.1567   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1906   -0.6767    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4204   -0.0739   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3410    0.8748    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4258   -1.2278   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4455    0.0319   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9511   -1.2974   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6983    0.6435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6211    2.6886    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6901   -2.5154   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3126   -3.5422   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1314    1.6966    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4433    1.0294    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4631   -0.4209    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6146   -0.7718   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9826    0.9150   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0830   -0.6314    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8910   -1.7272    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9972   -0.7339   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9545    0.8797   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1757   -2.0082   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7218    3.7685    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8590   -1.1278   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7690    0.3639   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8654   -4.4524   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  2 15  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 17  3  0  0  0  0
- 17 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830755
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-5
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 0.05
-10 0.11
-11 -0.3
-13 0.02
-14 0.41
-15 0.47
-16 -0.02
-17 -0.18
-2 -0.57
-27 0.15
-28 0.15
-29 0.4
-3 -0.62
-30 0.4
-31 0.18
-4 -0.9
-5 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 17 hydrophobe
-1 4 cation
-1 4 donor
-3 1 2 10 cation
-3 2 3 15 cation
-5 1 10 11 12 13 rings
-5 5 6 7 8 9 rings
-6 2 3 10 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.5675
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.875
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1 1 18338797922035624188
-10411042 1 18050567344063400902
-10693767 8 18130785621014268606
-10967382 1 18410856564262005862
-10980938 120 18410291423558564120
-10989021 7 18196651783218167370
-11471102 20 18410571816288191645
-116883 192 17836359346162131445
-12236239 1 17704072902437267181
-12553582 1 17978518524701720035
-13009979 54 17630894802539384915
-13140716 1 18267864072004990800
-13380535 76 18335700602043816299
-13862211 1 18410852132262178638
-14251717 144 18411979173954770583
-14790565 3 18338813289899049428
-15219456 202 18187081784808347729
-15309172 13 18266463294149285201
-15375462 189 17988926678221843107
-15442244 35 18124881153404703441
-16945 1 18411138039017092488
-1813 80 17842571642699428942
-18186145 218 18270687591810875204
-19049666 15 18041556923930652425
-193761 8 17906453230108644456
-19591789 44 18194687204994856222
-200 152 18201152239567475413
-204376 136 18193839464275962792
-20645477 70 18336536132676992007
-21041028 32 18124323696561304089
-21501502 16 18051698745949287704
-21524375 3 18128819835645877924
-21639500 275 18339350967979220093
-221490 88 18408047299237130403
-2255824 54 18339926012507851324
-22854114 111 18412263977784466549
-2334 1 17978510063673422028
-23526113 38 18041563537811212171
-23557571 272 17192348933714347598
-23598291 2 17916026763635069615
-25 1 18336262435258007964
-2748010 2 17978781321081145740
-3060560 45 18411133675546487596
-3071541 250 18267591195547908566
-3071541 37 18335706048241442382
-3091708 16 9328360558533207290
-33824 294 18409448124247727299
-350125 39 17905334278931164833
-458136 41 18264227952560379981
-474 4 18269273628695461697
-58807428 26 18196913656575660266
-6049 1 17895482423472107797
-633830 44 18057905690878083061
-7364860 26 18411700967480080430
-77492 1 17704071789892966505
-81228 2 17259617050125519267
-81539 233 18261111915100875374
-8272917 22 18341335513837864783
-9709674 26 18334014991232588675
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-329.93
-6.8
-2.97
-0.84
-5.84
-1.18
-0
-0.77
--0.11
--3.96
-0
-0.83
-0.02
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-716.843
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993904.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993904.sdf
deleted file mode 100644
index 8a1b9cab50bb9e650f35f8c5a186c29435cefe51..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993904.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-11560418
-  -OEChem-10052120443D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-   -5.5835    1.1737   -0.3119 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1257   -0.7903    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2498    4.0948    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5365   -2.6763   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8611   -1.1506    1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6751   -1.6881   -1.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8460    0.2823   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0435    4.0293    0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4198   -0.2208   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6201   -1.3792   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2208   -1.3199    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7698   -0.3410   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0905    1.1330    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2354   -2.5615   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2668   -1.0637   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8115   -1.5195    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3144   -1.5721   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1670    1.9837    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4919   -1.2073    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0872   -1.0076   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5425   -1.4634    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8972   -0.5254    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9540   -0.0582    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1676    0.5965   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2215    3.3851    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3379    0.0377    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7885    1.4212   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9418    0.8643   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1849    1.5433   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0974    1.4476    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6782   -3.4931   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5645   -0.9115   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5382   -1.7199    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7954   -0.8339   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8443   -1.6197    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0765   -1.6236    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0412   -2.5924   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2766   -0.8756   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9141   -0.4916    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2119    1.9518   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0229    0.9819   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6884    2.1773   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1588    3.5488    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0435    5.0264    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 43  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 33  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 40  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 41  1  0  0  0  0
- 29 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11560418
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-14
-10
-19
-17
-23
-32
-5
-22
-7
-9
-16
-11
-20
-15
-12
-21
-33
-18
-6
-29
-8
-26
-3
-31
-4
-2
-13
-27
-24
-25
-28
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-12 0.04
-13 -0.15
-14 0.16
-15 -0.15
-16 -0.15
-17 0.41
-18 -0.05
-19 0.1
-2 -0.28
-20 -0.15
-21 -0.15
-22 0.56
-23 0.14
-24 0.23
-25 0.71
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.4
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-5 -0.58
-6 -0.9
-7 -0.57
-8 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 5 donor
-1 6 donor
-1 8 donor
-3 4 6 17 cation
-3 5 7 22 cation
-5 1 9 12 13 18 rings
-5 2 7 22 23 24 rings
-6 11 15 16 19 20 21 rings
-6 23 24 26 27 28 29 rings
-6 4 9 10 12 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-00B065E200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.2181
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.007
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13406794450202334462
-10087517 78 18408040701871750501
-10411042 1 18052815043191069255
-10454371 7 18341618109369036140
-10595046 47 18408600357632994730
-10670039 82 18411414012114563673
-10906281 52 17822306686534017086
-11273773 42 18186525423023437876
-11315181 36 17968094269949467399
-11315621 246 17631722906820678463
-11477941 20 18129933589728391541
-11796584 16 8214144083605954154
-11991303 11 16916501592373821646
-12082328 90 18343581850353254278
-12107183 9 17832977256964474178
-12107698 1 18341611572196430389
-12236239 1 18186795881140560954
-12788726 201 18337941343229604091
-12895837 130 18336552633830742289
-13167372 99 18334013879062405504
-13383665 225 18272098158836064821
-13673619 4 17345753139666472467
-13690498 29 17987510580128544623
-13782708 43 16844436305902331327
-14202776 33 18412538825631700623
-14394314 77 18113621166489207029
-14747281 78 16197640675734017037
-14856354 85 18270119136247834343
-15064981 113 18129367224875043806
-15064981 194 17823997820378054647
-15163728 17 18269847423256526599
-15183329 4 18413109485309997298
-15289351 153 18263081184732428884
-15348495 7 11602826821779110822
-15419008 47 17632574989255181081
-15604295 49 18200026391707610832
-1577012 14 18334012770538811088
-15876981 60 18337111275894536421
-16126227 98 18128544769626147313
-16991971 28 18055902441835038023
-16992752 21 18340767144105578191
-16992828 155 17969214543497158829
-17913733 40 15285356202468997936
-21033650 10 18267890335830427254
-21774942 28 18410014330609434516
-21792961 116 17489593355235152038
-21859007 373 18060124445872561880
-22122407 14 18115039605545624000
-23198884 109 18409449215269874562
-23516275 100 17981030127362311544
-23522609 53 17968675860530439372
-23569914 152 15190246041390242372
-249057 25 18188477008992239258
-255183 451 17626090220906430903
-2838139 119 18410294722626528824
-34797466 226 17417530336594954970
-3552219 110 18114468955111096791
-394071 54 16732702758014729902
-397830 11 11819289892332316462
-4098825 35 18343024346476581294
-44555599 121 18114184155529259148
-445580 204 18335423465564251808
-445580 37 18412266142421441230
-44802255 64 17846503673080416566
-46194498 28 17346032394060195136
-5104073 3 16733546147994731664
-550186 7 18059574638128650253
-5911458 16 18260272923558009124
-6058803 2 18119228585970948243
-6201320 215 18201149950397958224
-6327066 14 18193553368769347989
-6328613 192 18186806915671030996
-636775 72 18336265764866049360
-6608658 132 18407759222705704021
-6700243 42 17699320907349879087
-7808743 9 18268987588637851641
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-564.01
-21.01
-3.46
-1.31
-30.39
-3.93
-0.13
-8.62
--6.55
--7.81
-0.52
-0.84
--0.25
--3.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1266.125
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993941.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993941.sdf
deleted file mode 100644
index ecc27de280d032a0b59af00d9ff71ca48ab00afb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993941.sdf
+++ /dev/null
@@ -1,391 +0,0 @@
-49830360
-  -OEChem-10052120443D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-   -3.6819   -0.4210    1.7562 S   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2577    0.4308    0.1088 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8889   -1.2435   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1121   -0.3512   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1921    1.7523   -2.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0835    0.3421    0.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8522    1.7323   -1.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2172    0.7078    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4644    0.3145    0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3383    0.7164   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6471    0.4119    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7412    0.7722   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3903    0.2494    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0878    0.4682   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0471    0.3663    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1464    1.3972   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3146   -1.0497   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9416   -0.3076   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9839   -0.3805    1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4375    1.4396   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8445    0.8404    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4860   -2.3535    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8170   -0.6333    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6673    1.4796    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8270    0.5934    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2069   -0.5199    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0573    1.5931    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7316   -3.1053   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1667   -0.1872    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6904   -0.2688   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8933    0.3813    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6962   -1.4927   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1021   -0.1925   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9050   -2.0662   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1080   -1.4161   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2595   -1.2469   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1597   -0.3730   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8202   -0.8225   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5093   -0.8233    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2197    1.7634   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5515    1.4571    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5522   -2.1450    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6075   -2.9942    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3477   -1.5064   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0818    2.2684    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7310   -1.3346   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5272    2.4664    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8363   -4.0335    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6309   -2.5028   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6777   -3.3634   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0158    1.5092   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7693    2.2226   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5954    1.5466    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5432    1.2064    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9032    1.3353    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8094   -2.0572   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9112   -3.0192   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0494   -1.8626   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 18  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 23  2  0  0  0  0
- 15 24  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830360
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-27
-38
-56
-60
-54
-30
-52
-13
-68
-55
-70
-18
-61
-59
-28
-6
-21
-39
-48
-7
-8
-17
-69
-23
-42
-40
-67
-41
-16
-20
-47
-64
-65
-36
-15
-57
-62
-53
-43
-5
-33
-14
-29
-34
-22
-35
-44
-19
-46
-9
-49
-66
-11
-45
-32
-37
-31
-25
-10
-58
-4
-12
-63
-24
-51
-26
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-11 0.04
-12 0.05
-13 -0.05
-14 -0.05
-15 0.05
-16 0.41
-17 0.26
-18 -0.3
-19 -0.11
-2 -0.19
-20 0.16
-21 0.14
-23 -0.15
-24 -0.15
-25 0.12
-26 -0.15
-27 -0.15
-29 0.69
-3 -0.57
-30 0.12
-31 -0.15
-32 -0.15
-33 0.19
-34 -0.15
-35 -0.15
-38 0.15
-39 0.15
-4 0.31
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.62
-51 0.4
-52 0.4
-53 0.37
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.71
-7 -0.9
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 28 hydrophobe
-1 3 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 5 7 16 cation
-5 1 10 11 13 19 rings
-5 4 6 14 18 21 rings
-6 15 23 24 25 26 27 rings
-6 30 31 32 33 34 35 rings
-6 5 10 11 12 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.971
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 9655571903798460864
-10076449 9 18333732403231548825
-10299344 5 16200429153391350108
-10429389 143 11602814697555893239
-10674148 151 12175620681165729391
-11135926 11 15554158182087975564
-11315181 36 14634875228199424745
-11408170 108 16128104347900039366
-11456790 92 12319453325076792275
-11463208 3 18271525412369151079
-11476731 38 17846498150353944112
-12082328 90 18201438026385746884
-12144603 126 16558747928194158144
-12236239 1 16630519657424285065
-12522641 33 14201397175806547928
-12559415 141 17489317395086498294
-12664476 115 16950280715772579380
-12758862 11 17967537904302354280
-14118638 360 17385719137394560960
-14202775 3 18201725054365398719
-14251764 46 10881403136196027328
-14344974 52 17968376840448527156
-15065858 18 18272086064091971252
-15183329 4 16805611331382406180
-15419008 47 18259982657480011316
-15461852 350 17967251992223168327
-15510794 2 18413110571947552322
-15538507 75 12463297965083831724
-1577012 14 16226602975223074764
-16728433 110 18131347540349332368
-1754911 235 14707208824961309795
-1818759 1 17346881139785345054
-19315958 150 13110965323437233052
-20105231 36 18201999949921157895
-21267235 1 17846495928542387145
-21362267 2 13984949592895356206
-21792934 111 8070026667402596118
-21792961 116 18187931634466771944
-232437 2 17917712400901825130
-24771293 8 15068621535131591351
-249057 3 17313392240332861672
-306946 40 8502379919109972595
-335352 9 16805321111139955457
-4017518 198 18333452050038485699
-4149490 64 17489020577794735771
-4516262 110 13551189987809621240
-45377200 153 18337389448269139547
-4760202 170 13551478089926826966
-4874694 18 17240202128392602426
-5028188 123 18261109665403247101
-54039377 194 17775565342813394769
-57676310 188 18334290955856605403
-636775 8 17676210204559699051
-6691757 9 16443640020995088617
-67123 10 18131633379170512216
-9663363 56 17458064855693897477
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-681.1
-39.54
-1.94
-1.5
-40
-1.17
-0.22
-27.14
-6.04
--2.8
-0.38
--1.6
--0.6
-2.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1494.251
-
-> <PUBCHEM_SHAPE_VOLUME>
-374
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1993996.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1993996.sdf
deleted file mode 100644
index b70c15bc9fbf6ad75d14dadd41c2d070ea6dd37c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1993996.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-49830385
-  -OEChem-10052120443D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -4.0111   -2.9452   -0.2835 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8153    0.3890   -1.3515 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3653   -0.0547   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6969    1.7831   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7526    2.6992   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4296   -0.3152    1.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4140    2.4769    0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7217   -0.1425    0.7743 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8703    0.5885   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0928   -0.5814   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2326    0.4964   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6766   -0.5131    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6427    1.9688    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7228   -1.8078   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8803   -0.7159   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2114   -0.6048    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7732   -0.3558   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0929   -1.8717   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0607   -0.3813    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8427   -0.5389    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4045   -0.2897   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0223   -0.0063    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4978   -0.1592    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4147    0.1205    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1324   -0.0128    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1946    0.1340   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5869    0.2607   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4768    0.2674   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5994    0.1120    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9444   -0.7636   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9022   -0.7273    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1206   -0.2825   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5569   -2.8367   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6467    2.1035   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4942   -0.6114    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2289   -0.1668   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6916   -0.3892    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2792    3.4750    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5687    1.9293    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9967   -0.1239    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6781   -0.2400    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3882    0.1489   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6126    0.3766   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3098    0.2367    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2789    0.9345    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1385   -0.8359    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830385
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-27
-14
-7
-28
-18
-1
-17
-12
-15
-16
-8
-21
-23
-11
-20
-4
-19
-26
-5
-25
-3
-6
-10
-22
-24
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-11 -0.15
-13 0.37
-14 0.19
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 -0.15
-27 0.19
-28 -0.15
-29 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 0.3
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-80
-
-> <PUBCHEM_CONFORMER_ID>
-02F859F100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7071
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12901550161146006358
-10076449 9 17989488542023363699
-10299344 5 17967531277214794762
-10391435 84 16271916152086378062
-10411042 1 18051408768035356463
-10670039 82 18335413565817569685
-10730089 173 18410291398458978769
-10906281 52 17458639895109864610
-11315181 36 17822012034344213755
-11719270 70 17989204820652890934
-11991303 11 17060051609924116148
-12082328 90 18412543210482410911
-12091667 2 18335422383074224787
-12236239 1 17967529052453371139
-13885169 127 18412542102623298426
-13914758 101 18408886222455951048
-13947920 75 18260264153313308025
-14251764 18 17821728338827161084
-14849402 71 17603876645234097940
-14856354 85 18409450332177799119
-150020 25 17775566421056076708
-15183329 4 18408888430000829152
-15198563 99 16773524261014712328
-15276724 80 17240480308670194716
-15328684 2 17969488334782424288
-15419008 47 17632290173026497152
-15419008 91 17845637223452917736
-15461852 350 18411704304954291846
-15510794 2 18060700586034500182
-1577012 14 18040433265511422408
-15849732 13 17704070716077621172
-195137 175 17676493860888912796
-21150785 3 18202847660332011288
-21267235 1 15698008452744494994
-21756936 100 17822014190739511313
-21792961 116 17560805411408036246
-23081809 10 17967529078080873706
-23198884 109 18259987076093120515
-23522609 53 17750253460061468812
-23559900 14 17846771936315620763
-23576562 1 18045510956996905924
-249057 3 18341328981166220799
-394071 54 16298107571342495778
-4073 2 18113905952769502306
-4339292 15 17773866662438187999
-44280117 145 17560794502971612447
-44555599 121 17821736048241210732
-445580 37 18411141324777915189
-44880568 143 18130794442982705976
-5265222 85 18200592638934775326
-54039377 194 12678880378210451653
-5758199 1 17675924296411471034
-5969126 39 14979960237693641755
-59755656 520 16805604785045184627
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.48
-26.45
-1.78
-1.34
-40.25
-0.47
-0.12
-3.89
--4.16
--5.57
--0.06
-2.17
--0.11
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.631
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994040.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994040.sdf
deleted file mode 100644
index 57b8a73d4fbd29ea98a75bb24fc4789236923828..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994040.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-25016360
-  -OEChem-10052120443D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    0.5145   -2.4519   -1.2641 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4634   -4.7535    1.5987 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3382    1.7949   -2.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9163    1.4408    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5310    2.1579   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3936   -0.7366    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5101    1.1712    0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7562    1.5146   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9153    2.6406    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5371   -0.3067   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6643   -1.2013   -2.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0735   -1.6098   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2544   -0.1611   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2136    0.8915   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8694    0.4802    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7494    0.7909    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0689   -0.5490    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2542    2.7780    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5276    3.0872    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4977    1.4557    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1594   -1.6329    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9878    0.5059   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6500    0.6318   -1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6153    2.3105    2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0902   -2.5596   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4773   -1.7603    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6738    1.7891    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1175    0.0108   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8225   -0.4393   -3.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8598    2.8799    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9762   -3.6138    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3634   -2.8144    2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6128   -3.7411    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9168    0.6010   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8637   -1.7480   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4437   -0.8891   -3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7997   -1.5737   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2175   -2.4269   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1759    0.1482    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9518   -1.1122    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4971    3.5306    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8288    4.1264    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8904    1.0220   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3231   -0.3608   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2018    2.5265    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2912   -1.0552    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6120    2.0261   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3543    0.7337   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0435   -0.1204   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8660   -0.9471   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0554   -0.0670   -4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5426   -1.4484   -3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7505   -0.5051   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0488    3.5636    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1705   -4.3353   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8578   -2.9150    3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1834    1.7108   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 57  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 27  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 15  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 30  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 32  2  0  0  0  0
- 26 46  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25016360
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-9
-74
-38
-44
-1
-63
-18
-80
-52
-11
-45
-8
-64
-50
-2
-61
-28
-22
-54
-57
-29
-70
-7
-5
-78
-75
-66
-69
-55
-25
-56
-48
-33
-59
-6
-35
-71
-30
-20
-12
-37
-73
-15
-79
-51
-36
-17
-43
-4
-67
-77
-62
-49
-42
-40
-68
-26
-19
-14
-41
-47
-39
-13
-65
-72
-46
-60
-16
-32
-10
-53
-24
-34
-23
-27
-31
-76
-58
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.19
-11 -0.2
-12 -0.2
-13 0.16
-14 0.47
-15 0.1
-16 -0.2
-17 0.17
-18 -0.18
-19 0.02
-2 -0.19
-20 0.36
-21 0.05
-22 0.28
-23 0.37
-24 -0.15
-25 0.19
-26 -0.15
-27 0.72
-3 -0.68
-30 0.16
-31 -0.15
-32 -0.15
-33 0.19
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.1
-4 0.33
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.4
-5 -0.62
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-6 -0.57
-7 -0.62
-8 -0.87
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 7 acceptor
-1 8 donor
-3 22 28 29 hydrophobe
-3 4 6 15 cation
-4 7 8 9 27 cation
-5 4 6 15 16 17 rings
-6 21 25 26 31 32 33 rings
-6 4 5 14 15 18 19 rings
-6 7 9 20 24 27 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017DB82800000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.1375
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.017
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11285246 1 18273217490951759062
-11578080 2 17896600773069498956
-11991303 11 17676217883006714939
-12422481 6 17837537172392739578
-13540713 4 18193842763522866560
-14289585 56 18190177893108826084
-14931854 50 18341880867468582453
-15361156 5 17700723708763369348
-15775530 1 17404842131187495441
-17138139 8 18056168441442317013
-17909252 39 17346303947171821648
-18603816 31 15982601507082611998
-20505436 4 17625840270577982481
-20775438 99 17270847839859379836
-21344244 181 18272368702572874495
-22182313 1 18269569402166634744
-22393880 68 18270389478242123453
-23536364 44 18412825811178539175
-23559900 14 18270702887492260572
-238 59 18262223427431688281
-4015057 19 18130793377904227720
-4058900 60 17969216729761228445
-437795 51 18339917234417338743
-4409770 3 18266179615759503995
-44802255 64 17241065240192740406
-563151 248 17201947850359634161
-7970288 3 17059474353477167549
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-628.82
-11.84
-4.68
-2.94
-3.16
-3.08
-1.52
--1.92
-13.7
--1.76
--3.26
--3.1
-0.86
-2.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1380.503
-
-> <PUBCHEM_SHAPE_VOLUME>
-342
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994074.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994074.sdf
deleted file mode 100644
index 83eedcd7db878905ace544f98f1b21305eee102e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994074.sdf
+++ /dev/null
@@ -1,217 +0,0 @@
-623415
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -3.4031    3.0920    0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0518   -2.4141   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2737   -2.1959    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8929   -0.2270   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3667   -0.8641   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8085   -1.2734   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6606   -0.2298   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3613    1.0974   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1909   -1.0757    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7443    1.3177   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2820    0.0749    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2822    0.0750   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6418    0.2482    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5343    0.6892    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5346    0.6892   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1606    0.9963    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6609    1.9278   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3783   -3.3723    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8863   -1.9076    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8066   -0.1580    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8070   -0.1577   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7147    0.4291    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0218    0.9284    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0224    0.9286   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1357    1.4746    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  5  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-623415
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.11
-10 0.11
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.27
-19 0.15
-2 0.3
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.71
-5 0.23
-6 -0.15
-7 0.05
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 hydrophobe
-1 2 donor
-1 3 acceptor
-5 2 3 4 5 6 rings
-6 4 6 8 9 10 13 rings
-6 7 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0009833700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.8794
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.537
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10465860 228 18190180083583434658
-10498660 4 18340486664633202897
-10608611 8 18272930565804221424
-10646746 165 18413106152241471192
-11132069 177 18408040714914660909
-11471102 22 14779538011472276686
-11543360 7 15769481097726994997
-11640471 11 17822019752099901084
-11725454 13 16913928640548794664
-12173636 292 18411134727776584309
-12236239 1 17676482895615690640
-12390115 104 18199486406131515529
-13140716 1 18048321334239560267
-13538477 17 17968936538642324018
-13764800 53 18409739468916619203
-13878862 14 17255396021462978373
-13965767 371 17825663357319697404
-14123255 52 18338518513102239221
-14739800 52 18121488318847867312
-15042514 8 18192716858957683155
-15669948 3 18264766730496239006
-15775835 57 18187364337494886608
-16945 1 18338799021668882855
-17357990 137 17822021912510434700
-1741750 31 18340769230657765665
-1798214 55 18339081462981878957
-18186145 218 17918000451135765032
-20510252 161 18342744035124394777
-20645477 56 18272092746554701296
-20645477 70 16558482928495321212
-20671657 1 17978794497967021663
-21524375 3 18336541621117499979
-23048698 100 16950557822334707850
-23366157 5 17970631774961149875
-23402539 116 18341602771919035390
-23557571 272 18058739150577093918
-23559900 14 18201726128981837478
-2748010 2 18266187132316177647
-3268164 11 18201428212390484429
-350125 39 18193844734416865947
-4028521 119 18131350782675009481
-7097593 13 17679000630935121450
-7364860 26 18054224323926661319
-77492 1 17604142735568686502
-7808743 9 18409735096825255420
-81228 2 17767962395774759611
-84936 182 17911795769708353081
-90316 7 17458897158950038605
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-325.25
-7.48
-2.42
-0.99
-2.07
-0.39
-0
-4.47
-0
--2.76
-0
-1.06
-0.19
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-712.848
-
-> <PUBCHEM_SHAPE_VOLUME>
-181.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994159.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994159.sdf
deleted file mode 100644
index 0a73669cdaf082fee763b05b85592f1b760653d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994159.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-49830871
-  -OEChem-10052120443D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    5.0034    1.2668    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5768    0.7070    0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2245    0.6159    0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6927    0.1546   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7324   -0.7491    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7359   -0.5321   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4443   -0.2658   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6058    0.3300   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9836    0.1261    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5518   -1.6679   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2367   -2.0323    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8765   -1.4913   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4880   -1.1572    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6145   -2.2363    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3345    1.7991    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8948    1.2503   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6310    1.4342    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5087    2.4479   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2085    1.3291   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1005   -2.5860   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5931   -2.8941    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5181   -2.2733   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5585   -1.3360    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8976    2.7083    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0075   -3.2342    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5234    2.0286    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4171    2.9021   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8910    2.1346   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9754    3.1809   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  7  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830871
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-2
-18
-17
-3
-6
-7
-13
-8
-14
-4
-15
-5
-11
-20
-12
-19
-9
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.14
-11 -0.15
-12 -0.11
-13 -0.15
-14 -0.15
-15 -0.3
-16 0.42
-17 0.08
-18 0.06
-19 0.15
-2 0.51
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.65
-4 -0.57
-5 0.09
-6 0.35
-7 0.14
-8 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 3 acceptor
-3 2 4 7 cation
-5 2 4 7 15 17 rings
-6 2 3 6 7 10 12 rings
-6 5 8 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BD700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.4741
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.582
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18334288752437180917
-10465860 228 18408606942165401870
-10616163 171 18341895246307491143
-12107183 9 17763181341380705371
-12173636 292 18272925025343772135
-12633257 1 17241032310730931016
-12644460 14 17968090894342296666
-13675066 3 17749114353045138077
-14415576 193 18412827967104168870
-14739800 52 17988060271786422912
-14897335 6 18411418414492770354
-15196674 1 18412544293183239339
-15239154 128 18411139121375283357
-15342168 16 17968384557940301788
-15442244 35 18195525892006644034
-15536298 74 18341613694274147814
-15669948 3 17988633125612863095
-17492 89 18411700971891780911
-17834072 32 18195528091410129901
-18186145 218 18260827073007175638
-19050596 39 18409726244617609466
-20157964 124 18335133143044426429
-20645477 70 18341895143207099094
-20715895 44 17763178047547808745
-21267235 1 18340775844654440619
-21503847 285 18335423418129622962
-21524375 3 18263077872473061498
-21652331 79 18410012113604411045
-22079108 93 17749399173996499619
-2255824 54 18334575694696736970
-22854114 111 18334859389965252506
-23402539 116 18272082855572209228
-23402655 69 18342738524744514382
-23559900 14 17988082158618437942
-245318 6 17099760588315794652
-2916195 48 17844518015315923720
-3545911 37 18410858767263529228
-4214541 1 18412824664195027919
-4340502 62 17530972371681831923
-4409770 3 16316399819660285750
-474 4 18187085091653603800
-5104073 3 18409448072507757923
-543358 83 18340208501276042522
-57096353 35 18271236239644397111
-633830 44 18409450310539166070
-67856867 119 18411689994286785586
-7364860 26 18341613664446993958
-77779 3 18411982434083082379
-84936 182 18342173418865502672
-9709674 26 18412831265528873551
-9981440 41 18048029959505508176
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-349.62
-9.8
-2.43
-0.76
-1.85
-0.09
-0.06
-4.98
--0.23
--1.42
-0.16
--0.06
-0.09
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-772.889
-
-> <PUBCHEM_SHAPE_VOLUME>
-188.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994241.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994241.sdf
deleted file mode 100644
index fe9b3bf03f39e533776ffc4643151fcfc9a013d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994241.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-2858224
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -1.6411    3.1292   -0.8264 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7227   -1.7054    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0154    0.3706   -0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6369   -0.5228   -0.8941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5627    0.4959    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5019   -1.0160   -2.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9422   -0.4179   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8693    0.2214    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8514    0.0367    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4629    0.0370   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9334    0.5517    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4873    0.5641    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1437   -0.8153   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0558    0.4882    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6485   -0.5549    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5707    1.5938   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0238   -0.6196    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3147   -0.5421   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2737    0.0981    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6726    0.4223    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9460    1.5290   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1025   -0.5439   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8475   -2.8000    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3371   -0.9448   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1818    1.0235    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1730   -1.3120   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0345    0.9850    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1520   -1.3717    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2745   -0.8337   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2007    0.2970    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4574    2.3385   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2903    1.1758   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3683   -2.4892   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4337   -3.5835    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8617   -3.2048   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 22  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 12  2  3  0  0  0
- 10 22  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 31  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2858224
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-3
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 0.11
-11 0.03
-12 -0.18
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.11
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.49
-23 0.28
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-32 0.45
-4 0.03
-5 -0.57
-6 -0.56
-7 -0.15
-8 0.23
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-3 4 5 9 cation
-5 4 5 7 8 9 rings
-6 11 15 16 17 20 21 rings
-6 7 8 13 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-002B9CF000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.629
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.777
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18201145634187362640
-11045977 3 18271805760902841603
-11059845 2 17105340232328474096
-11315181 36 17603310353500220080
-12107183 9 16957581245126407224
-12166972 35 16732990850634178332
-12403259 415 17917422086872227264
-12596602 18 17894911845730978992
-12616971 3 16370734716075918093
-13288520 33 18187086174412552563
-13533116 47 18115300064899092458
-13583140 156 18341603789915909434
-13782708 43 18272376322140211310
-1420 363 18202286896395592018
-14910302 57 18189058594634859974
-15183329 4 14707198933409040683
-15961568 22 18114464569676194708
-17349148 13 17240491311664119755
-17834072 33 17530969085720658948
-17844677 252 18409172099874932032
-17980427 23 17530977873086506253
-18222031 100 17530965813039858622
-18927931 339 18333454248834029819
-19489759 90 18187365411078422705
-200 152 15357694180393046452
-20645477 56 17846205675306462356
-20645477 70 17274824589677645350
-21033648 144 16199282401065351760
-21033648 29 17774422898766725928
-21033650 10 17607547747329433636
-21267235 1 18114471141059377643
-21623969 137 17274829060005539662
-21641784 216 12685378379871314774
-21682296 61 17202217213597382350
-21792961 116 17988931025483042622
-220451 1 18040719134461197234
-22224240 67 17275388716246643407
-2297311 6 18335990791493346069
-2303208 19 18131361791087477110
-23402539 116 18186237342529489547
-23557571 272 18340212877827131549
-23559900 14 18260545662391781377
-29717793 49 16732985302317003802
-335352 9 18259982679122866749
-34797466 226 18335434460559165100
-5104073 3 17845940607020570130
-542803 24 16732706030178357600
-59755656 215 18410858715861604542
-67856867 119 17822299045064790788
-7495541 125 18342740745448601288
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.59
-14.96
-2.05
-1.35
-10.76
-0.64
--0.39
--4.12
-2.31
--4.02
--0.33
-0.83
--0.22
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-982.391
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994308.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994308.sdf
deleted file mode 100644
index f9cf210a590164aabb27cb037dc6941c16dd162d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994308.sdf
+++ /dev/null
@@ -1,490 +0,0 @@
-5111160
-  -OEChem-10052120443D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -5.6063   -3.6280   -0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5071    2.3726    0.0516 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6803    2.8670    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7033    2.8542   -1.0633 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6417    0.8303   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3186   -2.2518    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6870   -1.5532    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6787   -1.2764   -0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3430   -0.1724   -0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5869   -0.7017   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0684    0.5883   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1724   -0.2656    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9229   -0.2368    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2842   -1.1632   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3181   -1.5429    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0564   -0.2582   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2886    1.9790   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4907    0.2038    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0565   -0.9538   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6009   -0.3955   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7595    0.7391    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5308    0.1804   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4099    0.3872    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6019    2.4629   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6846    1.5870    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2541   -1.0263   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0195   -1.9505    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7391   -0.2537    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3691   -1.5986    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1553    2.1769    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2778   -1.8118   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2553   -1.8137    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2592   -2.3852    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7672   -2.4730    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0838    0.4226    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0603    0.3595   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4567    2.6763   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3342   -0.4773    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4722   -2.2731   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7155    1.2129   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3322    1.2665   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7778    3.5346   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6963    1.9846    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7953    0.0006    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1448   -2.3602    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2482    0.8379   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 26  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 22  2  3  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 27  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 28  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5111160
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-135
-82
-42
-89
-28
-172
-189
-36
-126
-105
-199
-153
-2
-83
-76
-41
-207
-210
-182
-202
-152
-149
-136
-174
-148
-10
-173
-77
-70
-98
-178
-177
-51
-47
-79
-74
-11
-60
-108
-118
-27
-45
-179
-162
-203
-120
-55
-201
-161
-187
-29
-190
-186
-129
-122
-78
-81
-194
-50
-197
-157
-141
-117
-86
-208
-39
-169
-19
-160
-24
-46
-67
-96
-116
-8
-57
-26
-211
-91
-142
-204
-63
-125
-14
-167
-145
-175
-68
-7
-180
-164
-144
-66
-183
-64
-92
-58
-209
-200
-170
-40
-52
-163
-102
-205
-206
-158
-88
-133
-43
-184
-22
-16
-25
-154
-54
-72
-115
-176
-4
-30
-185
-33
-20
-5
-56
-37
-213
-13
-69
-171
-165
-107
-191
-147
-53
-124
-138
-48
-31
-59
-49
-12
-140
-193
-99
-17
-188
-6
-146
-101
-134
-94
-44
-32
-212
-80
-21
-198
-62
-121
-128
-15
-196
-119
-143
-114
-75
-97
-156
-34
-93
-168
-131
-38
-87
-3
-137
-104
-84
-109
-155
-65
-112
-73
-130
-71
-35
-192
-103
-132
-159
-181
-150
-90
-110
-61
-85
-166
-95
-18
-123
-106
-113
-195
-151
-127
-9
-139
-23
-100
-111
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-10 -0.51
-12 -0.15
-13 -0.09
-14 0.06
-15 -0.3
-16 0.06
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.34
-20 0.57
-21 -0.14
-22 0.48
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.57
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.34
-30 1.16
-33 0.27
-34 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.06
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-5 -0.57
-6 -0.57
-7 0.03
-8 -0.55
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 donor
-5 7 11 12 13 15 rings
-6 11 12 17 18 24 25 rings
-6 19 21 23 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-004DFD7800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5918
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.844
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122343480578332718
-100830 39 18411136910158430233
-11181472 205 18129106632661860578
-11315181 36 18131355215719406939
-11386260 185 14764335068848923058
-11578821 258 18272370892880140704
-12013929 94 18266459987178266619
-12082328 90 18411134753715660831
-12089408 11 18333448751497540914
-125118 31 18411139143477984216
-12539765 74 18342182155082645390
-12664476 115 18131351921711385153
-13553643 46 18113333107538719204
-13885169 127 18409449193742147603
-14118638 360 15913060776585498090
-14251764 46 18408322211144980135
-14428016 248 17967538995418881724
-15198563 99 15410627956220858450
-15461852 350 17489580187070521271
-15510794 2 18272937116183619342
-15530121 191 18202278152333866856
-15554971 5 18334855030763416142
-1577012 14 18260259733555064434
-15840311 113 18334579084332873044
-16989713 51 17416957521355733799
-17093844 174 18334297565958018131
-1754908 1 13767931238751903212
-1754911 235 18342458145285125358
-17686467 74 18187926239887523491
-21362267 313 18336823088659453842
-22224240 67 17749106708109385610
-232437 2 18408603678581529314
-24771293 8 18186803595249549582
-249057 3 15769772494362788050
-4073 2 18334017202692834179
-44280117 145 18339080522848395039
-444735 82 18335704996539581020
-44802255 64 17203324499664122879
-45270241 37 18341899602611936014
-4625314 4 18413109464041292078
-5758199 1 17821727238930879658
-5937810 71 18060146401608527993
-59567204 34 18412262814397332409
-636775 72 18410856526072108521
-67123 10 18411136965333537630
-99344 41 18409450293227687566
-9953998 17 18040154015923837511
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565.77
-38.76
-2.99
-0.65
-35.84
-0.64
-0
-16.13
-0.61
--5.9
-0.02
--0.32
-0.15
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1215.106
-
-> <PUBCHEM_SHAPE_VOLUME>
-313.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994318.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994318.sdf
deleted file mode 100644
index beae667ad1a13e973dd8c7429fb7681f2ec16548..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994318.sdf
+++ /dev/null
@@ -1,438 +0,0 @@
-49830648
-  -OEChem-10062121543D
-
- 77 80  0     0  0  0  0  0  0999 V2000
-    0.8957    4.3435   -1.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3878   -3.5706   -0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9753    3.5244   -0.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1174   -0.2091    0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4310   -0.4374    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9345   -1.3259    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4235    3.5405    3.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2725   -1.9839    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7801   -2.3975   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4811   -1.7485   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8423   -3.0654   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0770   -3.5248    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0415   -1.4594   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9714    4.1497   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2094   -2.3525   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3426   -1.3236    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5060    2.7315    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6738    1.0830    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7195    3.5553    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4068    3.6784   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3369    3.0120   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7812    1.7212   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8422    5.6671   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8370    3.6259   -3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1223    1.7357    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2534    2.7126    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7854    3.6646    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6779    3.0264    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0564   -2.4155    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4489   -2.7430    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6799   -2.1876   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8361   -3.0039   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3591   -4.0839    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7889   -0.8401   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7272   -4.3514    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4961   -4.8865    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0670   -2.4485   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0200   -0.3049   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1569   -1.1076   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8104   -3.5478   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0653   -3.8305   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6849   -2.3189   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3075   -4.3047    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0912   -3.1147    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0440   -4.0050    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1317   -0.9851    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9668   -0.6621   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9672   -2.0140   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9731    3.8910   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9676   -3.3914   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8335    1.8975    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4473    2.2670    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4290    4.3647    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7893    4.0449    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4335    1.2241   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6641    6.1346   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8841    6.0335   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9089    6.0279   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6585    3.9997   -3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8777    2.5311   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9035    3.9315   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5169   -0.4294    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8149    1.2519    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2136    2.2606    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5535    1.9013    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4553    4.6745    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0277    3.5350    2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8271    2.9782    4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0939    4.2837    3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3834   -0.9758    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4334   -4.5341    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9380   -0.1670   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6031   -4.9969    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4280   -5.9280    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9688   -3.0573   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0902    0.7383   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1149   -0.6905   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 29  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 62  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 68  1  0  0  0  0
-  7 69  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 70  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 23 57  1  0  0  0  0
- 23 58  1  0  0  0  0
- 24 59  1  0  0  0  0
- 24 60  1  0  0  0  0
- 24 61  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 63  1  0  0  0  0
- 26 64  1  0  0  0  0
- 26 65  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  2  0  0  0  0
- 33 36  1  0  0  0  0
- 33 71  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 72  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 73  1  0  0  0  0
- 36 74  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 75  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 76  1  0  0  0  0
- 39 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830648
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-105
-83
-51
-55
-103
-15
-106
-28
-82
-87
-93
-60
-21
-33
-16
-80
-99
-89
-37
-24
-85
-48
-75
-72
-100
-42
-78
-8
-71
-40
-91
-108
-62
-53
-41
-76
-39
-47
-66
-57
-81
-44
-30
-46
-104
-63
-12
-36
-65
-52
-18
-74
-95
-86
-107
-94
-102
-59
-101
-92
-64
-88
-22
-5
-19
-56
-97
-84
-3
-7
-26
-14
-23
-70
-58
-77
-109
-96
-13
-61
-90
-34
-43
-98
-38
-45
-49
-35
-31
-10
-73
-68
-54
-4
-27
-11
-50
-20
-79
-67
-29
-32
-17
-6
-110
-25
-9
-69
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 0.3
-15 -0.15
-16 -0.09
-17 0.3
-18 -0.02
-2 -0.57
-20 0.54
-21 0.09
-22 -0.15
-25 -0.15
-26 0.27
-27 -0.15
-28 -0.15
-29 0.69
-3 -0.66
-30 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 0.59
-5 -0.71
-50 0.15
-55 0.15
-6 -0.49
-62 0.37
-63 0.15
-66 0.15
-67 0.15
-68 0.36
-69 0.36
-7 -0.99
-70 0.37
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-3 14 23 24 hydrophobe
-4 9 11 12 13 hydrophobe
-5 4 5 10 15 16 rings
-6 18 21 22 25 27 28 rings
-6 30 31 32 33 35 36 rings
-6 31 32 34 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.3777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.047
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 18269286681063917275
-10864689 126 18190162526448277703
-11093857 5 18193536905568923640
-11093857 51 17183056389389788821
-11991303 11 17756444668540950726
-12925494 130 18337383946832101423
-13692115 27 18342179947490631586
-14068700 675 18201436969517512419
-14725015 67 18337379462211128343
-150020 26 17907007740572434385
-15320467 1 18263917744806340949
-15400415 2 16823059824869592509
-15911013 46 18342740749506231032
-16993438 75 17972322806759232585
-19311894 1 17982736272954356490
-19319366 153 17257350961251137420
-21049683 271 18195538202211024550
-21133410 127 17392468201806796509
-22223350 30 18053368921867132738
-23559900 14 18339075007656979059
-3103668 31 18262518070266503655
-4144715 1 18118685654559426067
-46939830 39 17895197709562711685
-50150288 127 17268325256107987349
-6691757 9 17763735496228295146
-9961470 85 18340760533940120929
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.98
-13.33
-9.33
-2.12
-6.86
-5.56
-0.93
--20.1
--2.7
--5.06
--1.06
--1
-4.04
-1.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1627.06
-
-> <PUBCHEM_SHAPE_VOLUME>
-421.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994321.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994321.sdf
deleted file mode 100644
index d8d8edb3aaca50c1cf2494c77c45869f5d510d29..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994321.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-18450918
-  -OEChem-10062121543D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -3.5967    0.8724    0.9840 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8996    1.9788   -0.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0555    0.8816   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1700    2.9796   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6241    2.3661    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8226   -3.0250   -1.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3773   -0.1971    0.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5074   -2.7002   -0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6295    0.0642    0.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6526    0.9416   -0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2377   -0.0635    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1146   -1.0320    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2015   -0.0985    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4514   -0.6401    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9094    1.0099    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8341   -2.2485   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4873   -1.4323   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9755    0.4624   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8193   -0.6921    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9852   -0.1634    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3673    0.4301   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2112   -0.7246    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0976   -2.6101   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8523   -1.0443   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3310    0.3110    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8591    0.4079   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2748    0.4192   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0631    0.0790    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8667    1.0770   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4072   -0.3174   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2826    1.0884   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0039   -0.7158   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0785    1.4173   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5625    0.0694    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2726    0.8492   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4982    1.8755    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5084    0.9276   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2305   -1.1350    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8946    0.8848   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6793   -1.1910    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8326   -3.2891   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7538   -0.6468    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2914   -2.1904   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3600   -3.5834   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7059   -0.4212    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0585   -0.4408    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9797    1.3668   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0522   -1.0985   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6539   -0.1931    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2199    1.3610   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0858    1.9390   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5398    0.8490   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8590    0.8682    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4730   -0.8651    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3623   -0.0758   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1675    1.4217    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3928    0.4070   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1047    0.0838    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 25  2  0  0  0  0
-  6 16  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 43  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 52  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 32  3  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 28  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 34  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 50  1  0  0  0  0
- 33 51  1  0  0  0  0
- 34 53  1  0  0  0  0
- 34 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 35 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18450918
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-8
-52
-25
-18
-11
-29
-30
-43
-38
-28
-16
-12
-37
-17
-60
-27
-61
-13
-51
-50
-53
-56
-21
-6
-33
-57
-41
-58
-64
-44
-31
-20
-19
-40
-32
-62
-15
-63
-9
-49
-39
-26
-22
-48
-23
-46
-42
-36
-10
-14
-4
-7
-59
-55
-35
-47
-24
-5
-45
-54
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 -0.91
-11 -0.05
-13 0.05
-14 0.04
-15 -0.11
-16 0.41
-17 0.07
-18 -0.15
-19 -0.15
-2 1.33
-20 0.12
-21 -0.15
-22 -0.15
-23 0.16
-24 -0.07
-25 0.69
-26 0.12
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.56
-31 -0.15
-32 -0.2
-33 -0.15
-34 0.14
-35 0.11
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.37
-43 0.4
-44 0.4
-45 0.37
-46 0.15
-47 0.15
-5 -0.65
-50 0.15
-51 0.15
-52 0.42
-6 -0.62
-7 -0.55
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 8 16 cation
-5 1 11 12 14 15 rings
-6 13 18 19 20 21 22 rings
-6 26 27 28 29 31 33 rings
-6 6 12 14 16 17 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-011989E600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.5075
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.028
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13118272699326821010
-10190206 1 17775291517912099281
-10674148 151 18273213131708036866
-11410812 94 13326585030212628203
-11828042 53 17914903028350586441
-12013929 94 10159695807242622053
-12089408 11 18186798097375068074
-12144603 126 18186800279160159299
-12522641 33 18410015429857682082
-12758862 11 17560797779219666082
-12838862 33 16917347044028184646
-13740195 50 11602543130620121005
-14040221 8 18343868814309160344
-14251764 46 18411136952786038098
-14918687 75 11024103244422975904
-15061470 23 18335700564291320352
-15065858 18 17346597508893417654
-15183329 4 17821723980089639514
-15247644 1 13830132797489228509
-15510794 2 16702030777773056598
-16087824 20 18412824656333606905
-20156587 128 18411983521268821530
-20501277 279 14490190514654026873
-20609170 92 18200879470542091839
-20721686 146 18188765034764735029
-21102433 48 11600006535430511900
-21360443 120 18335138700617030826
-21360443 89 7853565804504557905
-21792961 116 16630533920968126330
-21895431 317 12031518665876058900
-23399689 5 18335421249857467165
-23559900 14 17630598131698940187
-249057 3 18201158853795979760
-2835820 33 8214141858601917660
-3092352 35 17894630383897834755
-335352 9 18202278118147271967
-3986486 107 16845574189337031401
-3991529 128 18335145281039022097
-4017518 198 17132115754067323383
-4353968 344 13470693621070549987
-58083652 198 15267063700981071290
-58902169 19 18188209935895323710
-59521270 166 18412542102934418143
-59682541 35 13190337976481135455
-6698420 124 17458911547364455536
-9663363 56 16559030498503249098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-685.47
-43.43
-2.24
-1.38
-19.25
-0.55
--0.12
--29.61
-10.65
--6.52
-0.93
-1.37
--0.11
--2.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1461.941
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994361.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994361.sdf
deleted file mode 100644
index ee9e54cd394ffed0fd42088ac739fee5db2fbc38..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994361.sdf
+++ /dev/null
@@ -1,677 +0,0 @@
-49830440
-  -OEChem-10062121543D
-
- 61 65  0     1  0  0  0  0  0999 V2000
-   -4.8366   -1.8191   -2.4091 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0896    0.0510   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0338    0.5016   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3326   -2.5689    0.9076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4383   -1.4055   -1.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4098    3.5957   -1.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8908    2.2295    1.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8197   -1.8455    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0124   -1.3676   -1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4234   -1.8994    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7843   -0.9594    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4990    0.0585   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4736   -1.4027    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5055   -2.8771    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1963    0.2298    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5507   -0.7135    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2840    0.9298    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9820    0.4636    3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4144    1.1905   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4406    2.3074   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9234    2.2815   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1007    1.1343   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1144    1.2636   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7964    1.2870   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0187    2.4346   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3687    3.2530    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5596    2.2349    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1333    3.5015   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6867    3.2296    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0016    0.2109   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7172   -1.2365   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1562   -2.1899   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0104   -1.6348    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8885   -3.5417   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7430   -2.9866    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1819   -3.9401    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2536   -2.8509    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4163   -1.2080    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4757   -2.0572   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9385    0.4693   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8080    0.6906   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5798   -3.7637   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4847   -3.1165    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2061    0.6102    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7921   -2.3542   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5637   -1.1731   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4601   -1.0780    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5955    1.8487    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2895    1.0233    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6304    0.1585   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4854    0.5386   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0308    2.5715   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7162    4.0289    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6895    4.4667   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0194    3.9888    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5420    1.5168    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1948    2.9406    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6735   -0.9142    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2305   -4.2839   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1955   -3.2971    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9740   -4.9927    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 45  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 27  1  0  0  0  0
-  7 56  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830440
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-213
-108
-358
-195
-377
-313
-131
-254
-352
-323
-374
-259
-361
-89
-47
-217
-110
-310
-96
-234
-143
-169
-164
-299
-20
-332
-375
-280
-276
-78
-275
-221
-282
-249
-346
-68
-271
-151
-335
-372
-170
-356
-65
-231
-258
-222
-74
-263
-338
-308
-281
-239
-343
-298
-34
-334
-122
-302
-203
-342
-130
-252
-101
-85
-247
-378
-290
-371
-241
-184
-55
-331
-16
-232
-145
-225
-175
-318
-303
-211
-79
-363
-12
-165
-183
-379
-207
-209
-289
-227
-219
-242
-81
-98
-268
-380
-214
-228
-119
-229
-322
-362
-288
-57
-339
-118
-9
-157
-320
-328
-291
-66
-40
-287
-307
-152
-125
-238
-279
-292
-351
-319
-153
-28
-365
-161
-272
-355
-340
-283
-10
-359
-188
-104
-204
-159
-350
-243
-202
-215
-3
-369
-366
-102
-173
-197
-199
-321
-218
-19
-191
-126
-314
-326
-260
-344
-297
-23
-138
-210
-257
-253
-129
-266
-293
-99
-336
-4
-33
-7
-107
-357
-158
-224
-72
-327
-137
-376
-286
-63
-25
-240
-135
-245
-162
-49
-26
-147
-201
-39
-206
-53
-133
-367
-278
-140
-187
-304
-35
-87
-100
-64
-189
-15
-270
-226
-18
-274
-296
-27
-176
-233
-235
-11
-277
-237
-216
-364
-180
-127
-181
-223
-284
-61
-5
-347
-264
-306
-186
-174
-86
-337
-150
-69
-172
-62
-301
-128
-114
-230
-171
-324
-325
-92
-41
-37
-2
-196
-115
-185
-154
-330
-193
-261
-163
-246
-50
-262
-141
-30
-178
-56
-295
-52
-45
-77
-167
-200
-97
-329
-212
-109
-349
-179
-132
-248
-166
-360
-251
-82
-373
-341
-255
-60
-205
-368
-139
-198
-106
-111
-285
-177
-6
-120
-105
-300
-317
-182
-46
-42
-354
-73
-136
-14
-220
-144
-250
-58
-148
-94
-273
-17
-84
-353
-156
-269
-305
-103
-256
-44
-91
-155
-190
-134
-316
-117
-76
-83
-36
-311
-13
-244
-168
-116
-43
-333
-124
-70
-208
-80
-192
-93
-142
-294
-315
-112
-267
-194
-71
-309
-312
-345
-348
-38
-48
-160
-236
-370
-90
-31
-88
-123
-146
-121
-95
-54
-265
-21
-149
-29
-32
-67
-8
-24
-22
-75
-113
-51
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.19
-10 -0.18
-12 0.28
-13 -0.15
-14 -0.3
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-22 -0.15
-23 0.09
-24 -0.15
-25 0.16
-26 -0.15
-27 0.1
-28 0.16
-29 -0.15
-3 -0.57
-30 0.4
-31 0.09
-32 0.19
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 0.03
-42 0.15
-43 0.27
-44 0.15
-45 0.36
-46 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.99
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-7 -0.9
-8 0.18
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-5 4 10 11 13 14 rings
-6 11 13 15 16 17 18 rings
-6 21 23 24 26 27 29 rings
-6 31 32 33 34 35 36 rings
-6 6 19 20 22 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.3485
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 16127824105478962529
-12156800 1 16684267371924235536
-12553582 1 18187645747905020213
-12788726 201 18272376378206725481
-13383661 66 17252325587506319067
-14705955 166 16772111315600403489
-15001296 14 18189331445517427287
-161222 10 18189031184385205049
-17809404 112 18052783070741783255
-17909252 39 18266750266831892858
-19319366 153 17314521326478172035
-20764821 26 18335425698361689827
-22393880 68 17968371363821718037
-23559900 14 18340480153562625957
-238 59 16950281844737268752
-463206 1 18260558796433291060
-513532 50 17624127609112580059
-5895379 119 18409444812717204842
-6287921 2 18410566267327641272
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-701.93
-10.88
-5.02
-2.46
-0.57
-0.1
-1.2
--5.85
--5.25
--3.33
--0.55
-1.68
-0.08
--2.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1562.246
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994438.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994438.sdf
deleted file mode 100644
index acf73af2f85dc3e9ced60a540d93587980df6bc2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994438.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-49830315
-  -OEChem-10062121543D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-    0.5419   -5.1057   -0.2572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.4737   -0.6045   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1215    2.7859    0.9296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1938   -0.6782   -0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4845   -2.6961   -0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1655   -0.3495    1.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6032    1.8301    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4828    0.8475   -0.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.4625    1.3587    0.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.6913    1.3598   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8154    1.1528    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0169    1.1349   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9929    1.7005    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3354   -1.3585   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8991   -1.4461    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1252   -0.7396    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5471    0.5354   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8798   -2.8257    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3520   -3.4022   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8226    0.7485    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1411   -1.2599    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9961    1.5484   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7622    2.6910   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0228    2.7725   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5914    1.2057   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6945    0.8381    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5716    2.4346   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7332    0.8753   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9700    0.0790    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8060    1.6166    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8275    1.6068   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2468    0.0636   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9393    2.7950    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9311    1.4517    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3423   -1.1108   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1946    2.9196    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0668    3.1158    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7630   -3.4377    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2406   -2.1881    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0393   -0.4678    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0095    1.4587   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3800    3.5004   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6339    3.6562   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 36  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830315
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-105
-68
-36
-32
-135
-13
-91
-140
-117
-150
-86
-47
-35
-119
-39
-90
-41
-158
-171
-152
-111
-128
-131
-151
-19
-88
-17
-82
-100
-81
-78
-154
-118
-168
-34
-127
-21
-126
-114
-69
-93
-122
-20
-27
-113
-84
-143
-101
-156
-144
-15
-170
-55
-96
-95
-10
-63
-7
-133
-58
-167
-155
-136
-149
-33
-62
-141
-102
-50
-53
-103
-92
-108
-28
-94
-157
-80
-26
-5
-142
-159
-59
-161
-87
-54
-98
-6
-60
-137
-124
-132
-18
-148
-147
-123
-11
-104
-79
-125
-48
-66
-73
-107
-121
-145
-51
-44
-169
-97
-70
-8
-173
-134
-164
-14
-139
-37
-65
-172
-165
-130
-31
-61
-162
-153
-89
-77
-116
-43
-56
-160
-22
-75
-166
-23
-29
-52
-120
-106
-67
-16
-129
-12
-72
-146
-163
-3
-74
-109
-110
-112
-38
-99
-83
-138
-9
-64
-25
-2
-76
-4
-85
-24
-71
-45
-57
-115
-40
-46
-49
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.72
-15 0.36
-16 -0.05
-18 -0.15
-19 0.49
-2 -0.87
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.99
-35 0.4
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 2 4 5 14 cation
-5 6 16 17 20 21 rings
-6 4 5 14 15 18 19 rings
-6 7 17 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F859AB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.1395
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18269855218806655513
-10670039 82 18188788235318114516
-10759866 29 18040436590491706424
-1100329 8 16827280239121013224
-11370993 70 18411976966304936505
-11552529 35 16735241671590751546
-11725454 13 17917991719799626934
-11833330 49 17691118661896471626
-12403259 415 18339934748260107372
-12422481 6 18044628972778172074
-12549972 3 17462594722560646467
-12596602 18 16443632422918307992
-12633257 1 18269837691087591296
-12769317 202 18268989795570247564
-12788726 201 17611191842074930882
-13134695 92 17620182140396017999
-13140716 1 18263359188013801395
-13402501 40 18411420622159149889
-13540713 4 17970641684346649441
-13544653 18 12468349172239393116
-13726171 33 18189917438040041460
-138480 1 17762336916308310478
-14251757 5 18194698170658325228
-14341114 328 17095526218501921464
-14468879 13 18260274014632287353
-14856354 85 16515687780048057642
-15042514 8 17976827810667472115
-15230672 131 18408326576177061910
-15403338 16 16588566678585041129
-20101258 96 17253731875958117106
-21033648 29 18342730853991589544
-21133410 32 14690579940432127148
-21279426 13 18270690775341354462
-21524375 3 18411985801221703238
-22122407 14 17554631504170530385
-22149856 69 18191330225473048505
-23536364 44 17622751738098824390
-23559900 14 18045224843017918559
-3187 122 17044270529625289434
-3298306 158 18341050739951776438
-3524813 1 18341335590635962985
-469060 322 18120950657250116507
-495365 180 18268700615707044615
-508706 21 18339924925933808334
-5104073 3 18189064088514872561
-5265222 85 18191886707036403790
-5385378 56 18268435637393834577
-57124632 79 18266730294959400026
-6442390 28 18411143566571580318
-7226269 152 17988638623693248264
-7399639 24 18337121107286179611
-7808743 9 18120662580950661708
-81228 2 17692243462344226130
-84936 182 18199186187479194497
-9709674 26 18046635499768487447
-9862522 239 18335409197076012214
-9981440 41 18408038511654629731
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-9.28
-4.87
-1.16
-2.93
-6.34
--0.13
--9.39
--1.19
--0.64
-0.84
-0.52
--0.56
-1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.745
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994538.sdf
deleted file mode 100644
index 9076351e2a45339ce193e2504295c997a19beafd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994538.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-24859013
-  -OEChem-10062121543D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -6.3109   -0.7752   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4866    0.9136    1.0824 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4659    0.9050   -1.0920 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3358    1.6161    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9130   -0.2441    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8542    1.5710    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1970   -0.5582    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0690    0.9236    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7736   -1.3036   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5286   -0.4416    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7707    0.2270    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3617    0.3344    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9296   -0.5443    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4786   -1.8459    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8802   -1.9405    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4444    1.7194    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6533   -2.5925    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2755    0.1122   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7042    2.2832    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1710    0.4003    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5947   -0.3380    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4319   -1.4320    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4106    1.0519   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2479   -0.0420   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5499   -2.4067    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7880   -2.5374   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3794    2.4132    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6113   -3.6775    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9628   -1.2557    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8327    3.3608    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9096   -1.5337    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0638   -2.4516    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7924    2.0654   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3258    0.0621   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24859013
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-20
-17
-16
-9
-13
-7
-10
-18
-2
-12
-8
-19
-14
-6
-15
-4
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.34
-11 0.31
-12 0.12
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 1.16
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 0.16
-23 0.16
-24 0.16
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-6 10 11 13 14 15 17 rings
-6 6 10 11 12 16 19 rings
-6 8 9 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B518500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.0692
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18130212849334940200
-10411042 1 18122343756131960079
-10595046 47 18335422383532900564
-10835480 77 18341324604621465624
-10906281 52 18270420346070975916
-10968037 39 18408323297750132879
-11315181 36 17989489644817089424
-11524674 6 16845854606844725150
-11578080 2 13684923518445098297
-12236239 1 17822009809139626294
-12516196 113 18130785672716853448
-12616971 3 17167866408750587374
-12760667 363 18272368672217497973
-12788726 201 18335414613003737113
-12838862 33 18337091415939430541
-13288520 33 18411700988933590597
-13402501 40 18343022194370749294
-13533116 47 17632296727599978166
-13862211 1 18412263965337434175
-14251752 14 17967525753417321436
-14251764 18 18272092720985435443
-14341114 176 18410295817890506092
-15021287 119 17458070373793326837
-15042514 8 18336830909257186435
-15183329 4 18409163299085853442
-15196674 1 18338797934841365603
-15849732 13 17749108894152371743
-17492 89 17906732854060387339
-17844677 252 18412269428704776096
-17857418 61 18410855473646131398
-21236236 1 18343021043414615457
-21267235 1 18335987558036989619
-2297311 6 18342462530140922004
-23035841 295 18408322181391029882
-23402539 116 18342171185302939759
-23522609 53 18196683806648028432
-23559900 14 18341324604120247384
-3004659 81 18333168363210703722
-335352 9 18410854374208389509
-34797466 226 17846787325943370004
-350125 39 18411419527248275480
-3545911 37 18410855460676833484
-4073 2 18114185298090786834
-4214541 1 18410573968631140320
-4325135 7 18334298687028813668
-4463277 17 18409448094225030672
-5104073 3 18341617082655055585
-559249 180 18409164424230310183
-59755656 215 18410012105077981630
-59755656 520 16732700571016728547
-6138700 20 18409448081530234215
-67856867 119 18189902092353319804
-7226269 152 18201439147535702857
-999808 66 17967827080339822163
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.31
-17.68
-2.14
-0.65
-21.19
-0.29
-0
-2.17
-0.01
--1.33
-0
--0.37
--0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-974.292
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994555.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994555.sdf
deleted file mode 100644
index 1eeafe300e04a1419e8339bdf402bbcdde0aa007..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994555.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-49830902
-  -OEChem-10062121543D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    5.6440    0.3261    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4227    1.3245   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0933   -0.9594    0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7768    1.8970   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5717   -0.8950    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6928    0.1651    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8784   -0.3563    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2222   -2.3257    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7518    0.1827    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7568    1.0224   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7706   -2.9384   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4532   -0.3234    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4452    0.7054   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5412    0.2164    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8479   -0.3065    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8400    0.7223   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1267   -0.0948    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9741    1.2761   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9954    0.2310    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7673    0.1303   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4383   -2.4749    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0890   -2.8923    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0393    2.2570   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1351   -2.4526   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5546   -4.0034   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5501   -2.8384   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9323   -0.7253    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9157    1.1032   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3773   -0.7069    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3542    1.1458   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1127   -0.5450    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8382    1.9296   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9320    1.1315   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2274   -0.4887   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7314   -0.3512   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830902
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-7
-10
-5
-2
-3
-8
-9
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 0.11
-12 -0.15
-13 -0.15
-14 0.09
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.42
-2 0.03
-20 0.06
-23 0.27
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-4 -0.57
-5 -0.18
-6 -0.2
-7 0.26
-8 0.18
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 11 hydrophobe
-1 2 donor
-1 3 acceptor
-3 2 4 10 cation
-5 2 5 6 7 10 rings
-6 3 4 7 10 17 18 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-171
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BF600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1543
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.728
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 18334023799899854406
-11963148 33 18337385059092578963
-12107183 9 17247785257065451752
-12236239 1 17894348882222495848
-12390115 104 18200040525790412497
-12403259 415 18130783469155998689
-12500047 106 18272646874693009622
-13533116 47 17703231703080809606
-13760787 5 16443061712660121870
-14573314 32 18130794421475395740
-15042514 8 18194688287938784819
-15375358 24 17775287175066782734
-16752209 62 18340195405947656863
-1813 80 16515968060834300078
-18186145 218 17489582368581682443
-187816 3 17775287157702290969
-19489759 90 18272370862566513905
-200 152 17458343052566024009
-20279233 1 17489596683623270766
-20645477 56 18413387657082349976
-20645477 70 16271936982798615756
-20681677 155 18335701676223314858
-21033648 29 18059840762449477793
-21267235 1 18187093874793081043
-22224240 67 18343026597455812291
-2297311 6 18271816712948477476
-23175994 123 17132120160107292720
-23366157 5 17900265195816183747
-23402539 116 18343858931256433789
-23557571 272 18130235882490771772
-23559900 14 18131914875748692320
-23598288 3 18045796829361393687
-26918003 58 15864075360188077185
-3004659 81 18336831880225821766
-34797466 226 18130238159150441076
-3545911 37 18335704922743726296
-474 4 16951699179992925372
-474229 33 18411138052556278047
-5104073 3 18334856069728595946
-5385378 56 18198352762445922627
-542803 24 17821730537534067880
-58051976 100 18261957443816568406
-59755656 215 18343025449655338183
-69090 78 18410291423574563799
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-11.74
-1.86
-1.05
-6.22
-1.39
-0.02
--3.56
-0.17
--2.02
-0.45
-1.21
-0.13
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-860.271
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994638.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994638.sdf
deleted file mode 100644
index 586e07eaa65199d3927d09ab45f8c196e373d20b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994638.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-11176299
-  -OEChem-10062121543D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -1.9878   -0.5967    1.9869 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5979   -0.1993    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4931    1.5315    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5657    2.4922    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7187   -0.2544   -1.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2115    2.3670   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0004   -0.0619   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6314    0.4073   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8240   -0.7362   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9976    0.2576    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4030   -0.6130   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4343    1.8045   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4288   -1.9954   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6203   -0.9883    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5247   -0.5470    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9016   -0.5591   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8033   -2.1171    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3458   -0.3740   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1521   -0.4277    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5289   -0.4397   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2845    0.0426   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7612   -0.1741   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6624    0.2477   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3964    0.1451   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4029    0.0399    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7985    0.2465    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6689    0.1426    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8704    0.3593   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8313   -2.9008   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6880   -1.0809    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5691   -0.6082   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2477   -3.1066    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4542    1.8138    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4575   -0.3825    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1547   -0.3987   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0054   -0.2212   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3504    1.8514   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0986    3.3761   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9817   -0.0541   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2885    0.1477   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5818   -0.0365    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7791    0.3280    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7763    0.1423    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7335   -0.1876   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0710    1.4102   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7521   -0.0655   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11176299
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-23
-32
-21
-35
-15
-25
-31
-20
-26
-5
-22
-36
-7
-33
-24
-28
-17
-9
-38
-6
-27
-19
-37
-30
-18
-13
-29
-8
-34
-10
-14
-1
-2
-4
-11
-16
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 0.19
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.12
-22 0.69
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.37
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.55
-6 -0.88
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 6 12 cation
-5 3 4 8 10 12 rings
-6 11 15 16 18 19 20 rings
-6 21 23 24 25 26 27 rings
-6 8 9 10 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00AA896B00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1161
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18059569226670096018
-10299344 5 17821445768691870706
-10411042 1 18050851315613667647
-11315181 36 17822012038612852751
-11991303 11 17131547349172503246
-12082328 90 18410293618645945078
-12104220 1 17167865270647498629
-12236239 1 17676488345913455959
-13403585 85 18413670210507256557
-13533116 47 17313375709367730410
-13885169 127 18410295800573480430
-13911987 19 16343697695754197701
-14028597 1 17604142623968674480
-14251764 18 17603866715374456646
-14849402 71 17822861999751282956
-14856354 85 18335421313643575607
-14933364 13 18343021095069773724
-15183329 4 16950559995936352114
-15328684 2 17968365742100639216
-15419008 47 17917989473606318712
-15461852 350 18409737283005306990
-15716309 27 16805318886125414982
-1577012 14 17894629240966522128
-15849732 13 17918275372393425708
-15927050 60 17775560962053256126
-19489759 90 18409450293374886931
-21033648 29 17631717335825504273
-21130935 74 18259698978778649442
-21315759 40 17385443245416502798
-21792961 116 17489594424939977958
-23522609 53 17386872572226293964
-3663271 9 18187078438881138098
-4073 2 18186809075633808466
-4339292 15 17774431811372705855
-5758199 1 17748545948752367394
-58260988 114 15647634375316629171
-6691757 9 18260554437938447283
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.18
-24.85
-1.6
-1.41
-37.83
-0.68
-0.08
-3.48
-1.97
--4.64
--0.02
-1.84
--0.16
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1199.884
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994669.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994669.sdf
deleted file mode 100644
index 26dc6969e49a7a43c915ef1fa21f3e397150ed19..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994669.sdf
+++ /dev/null
@@ -1,465 +0,0 @@
-49830513
-  -OEChem-10062121543D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.4452   -3.9143   -0.3736 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7309    0.2198    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7006   -0.8770   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9676   -1.4048    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5032    2.1003    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6380   -1.1335   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7943    1.7279    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6338   -3.3232   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1200    0.9424    2.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9067    0.4565   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8418    1.2711    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4057   -0.0738    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5737   -1.7187   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1596    0.9560   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6311    1.0588    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6831   -1.9824   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0298    2.5852   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7285    0.3987    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7598   -3.0806   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3474    2.2703   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2825    3.0849   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6374    0.7794    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1587    3.4981    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3915   -3.8412   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4770   -1.2744    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6861   -2.1257    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5639    1.2264    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4345    0.3391   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7555    3.2301    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6489   -0.1678    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7675    2.6586   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4290    4.1080   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5344    3.8751    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6240    4.0295   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0727    3.6112    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3620   -4.9226   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2244    1.3902    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6281    0.6133    3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 27  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830513
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-211
-223
-108
-183
-64
-123
-219
-122
-144
-125
-17
-188
-134
-152
-149
-191
-28
-51
-201
-185
-145
-120
-202
-114
-156
-78
-44
-161
-178
-124
-190
-218
-171
-163
-148
-102
-135
-215
-49
-109
-180
-9
-132
-88
-196
-115
-105
-118
-43
-87
-117
-126
-140
-41
-8
-200
-160
-214
-154
-65
-209
-205
-11
-170
-71
-212
-56
-216
-198
-106
-69
-111
-168
-48
-15
-166
-92
-173
-203
-21
-189
-131
-155
-72
-192
-119
-129
-164
-146
-2
-165
-220
-169
-14
-186
-42
-187
-153
-130
-222
-151
-26
-93
-3
-175
-199
-141
-95
-167
-104
-158
-121
-46
-136
-52
-24
-142
-147
-159
-207
-85
-62
-63
-150
-110
-86
-10
-137
-22
-97
-45
-101
-54
-7
-172
-195
-47
-33
-81
-208
-16
-35
-61
-25
-80
-103
-177
-181
-221
-193
-96
-127
-194
-76
-89
-107
-79
-143
-57
-68
-100
-94
-53
-184
-12
-213
-174
-70
-99
-77
-112
-157
-204
-55
-98
-37
-133
-162
-29
-217
-34
-128
-31
-6
-113
-73
-40
-18
-210
-182
-27
-23
-74
-59
-84
-139
-176
-32
-67
-138
-206
-36
-38
-20
-90
-66
-197
-116
-60
-91
-224
-19
-179
-30
-13
-75
-39
-4
-50
-58
-83
-82
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.11
-10 0.1
-11 0.09
-12 0.08
-13 0.41
-14 -0.15
-15 -0.3
-16 0.72
-17 -0.15
-18 0.14
-19 0.11
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.54
-23 0.26
-24 0.16
-25 0.4
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-36 0.15
-37 0.37
-38 0.37
-4 -0.58
-5 0.31
-6 -0.62
-7 -0.71
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 acceptor
-1 9 donor
-4 4 6 8 16 cation
-5 5 7 12 15 18 rings
-6 10 11 14 17 20 21 rings
-6 6 8 13 16 19 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-38
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A7100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.827
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18263910181037603931
-10165383 225 18341342144798170328
-10366900 7 17610630708960825439
-10670039 82 17901954364026390980
-10871710 139 17975703006208560678
-1100329 8 17183625936244690711
-11582403 64 16592764493852473311
-12633257 1 18411695521989037416
-12788726 201 17548718712201844679
-13004483 165 17833532867129704038
-13140716 1 18190466154001111127
-1361 2 18264471937374667733
-138480 1 17474660651309775174
-14787075 74 18060418045457351283
-14955137 171 17472143254708543859
-151778 21 18410296869994346608
-17974551 9 16374099054111172755
-18219364 16 18337948974499946912
-19930381 70 18267017254778626817
-20681677 76 18046624499998059167
-22182937 141 18271247230655481426
-23227448 37 18413106190500297799
-23559900 14 17688303487580879463
-238 59 17904165214703250837
-350125 39 18410854395414551042
-469060 322 17242436446623469926
-474 4 18272089344629470610
-49207404 50 18189343376604103441
-5081480 168 17343240523493918172
-5252454 2 18411703197037384744
-6287921 2 18264786392787591405
-7808743 9 18263929998475026612
-81228 2 17974282432922401946
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.11
-8.05
-5.38
-1.35
-6.4
-3.51
--0.21
--5.37
--2.91
--1.21
-1.23
--1.64
--1.07
-0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-979.808
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994693.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994693.sdf
deleted file mode 100644
index af406b72dad8e8f4a51174264c0afac1018a095d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994693.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-49830375
-  -OEChem-10062121543D
-
- 45 49  0     0  0  0  0  0  0999 V2000
-    5.7269    1.3907    0.4103 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1119   -1.0566    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6030   -1.0955    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3097    1.0844   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0350   -2.8840   -0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7619   -2.5701   -0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5858    0.6910   -0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1937    3.0794   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3265    0.4849    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4659    3.0267    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3013    1.8807   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8636    0.6132    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0549    1.6535    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1979   -0.6609    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0896    2.0233   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0064   -0.4638    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5293   -0.2823    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9255    0.9332   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3790   -0.3038    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9928   -2.0260   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2632   -2.3732   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3199    0.1140    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8519    0.0695   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0136    0.8075   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9384   -1.2810    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2620    0.1949   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1866   -1.8937    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3484   -1.1557    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6601    4.0122   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4552    3.0879   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1692    3.7935    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2213    3.2462    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5147    2.9931   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3584   -1.3986    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9613   -1.1824    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6330    2.0175   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0819   -3.0829   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7438   -3.5616   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0994   -1.9824   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6054    1.6766   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9604    1.8606   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0879   -1.9196    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1666    0.7694   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2555   -2.9453    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3203   -1.6327    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 17  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830375
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-6
-5
-4
-8
-2
-10
-3
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.18
-11 -0.14
-12 0.05
-13 -0.14
-15 -0.15
-16 -0.15
-17 0.3
-18 0.12
-19 -0.15
-2 -0.57
-20 0.41
-21 0.47
-22 0.69
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.57
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.4
-39 0.4
-4 -0.55
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 0.14
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 3 5 21 cation
-5 1 9 13 14 17 rings
-6 11 12 15 16 18 19 rings
-6 23 24 25 26 27 28 rings
-6 3 5 14 17 20 21 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859E700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.1862
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.109
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18200588229343396616
-10299344 5 18202565090513277455
-10316853 100 18408044022161324290
-10411042 1 18267022748864315338
-10580692 12 18410292498245133945
-11409948 8 18270667711989935298
-117089 54 17912937076180455702
-11719270 70 18131070437454130591
-12166972 35 18342459257392232393
-12236239 1 18273496788992253121
-12623949 98 17774168873268817710
-12717326 120 16444769353023828435
-13383665 225 17822588152388667892
-13533116 47 18343864441515118017
-1361 2 18411136931074377042
-13617811 41 15791729698493305623
-13685833 64 18409730655765053273
-13782708 43 17894906304690280651
-13885169 127 18408884006738525517
-13989917 61 18411984688836047974
-14170010 4 18411135853105728672
-14400156 413 18270386291593258961
-14933364 13 18408040732637913865
-15183329 4 18186236217596120641
-15352257 5 18408041819122468299
-15361156 5 17968386752995643703
-15419008 47 17749101180507672909
-15419008 91 18042666417232068117
-15483637 11 18122343750771772222
-15510794 2 18261112998735816139
-17492 89 17905325123000750442
-20028762 73 18343302539497111822
-20157964 124 18341050804249951568
-20771845 140 16559031575622474310
-21033650 10 16516245120600747181
-21049683 271 18409171009380786260
-21130935 74 18341051913005485995
-21197605 99 18341896316044569550
-21267235 1 18341052935007027750
-21315759 40 17846499258006808195
-21315763 28 18411981382522840169
-22224240 67 12031784760616683685
-23522609 53 18120688818326286813
-23559900 14 18337386141038202569
-23569943 247 18046063757210267522
-249057 25 18059869367654427057
-255183 451 18198914626189336822
-3004659 81 18186518808721216889
-3103668 31 17823129022316276997
-335352 9 18408887351911108606
-34797466 226 16877944974772117204
-3633792 109 18411134702719105761
-4073 2 17969506085913360867
-4340502 62 14620797093685351228
-46194498 28 17822289115311399324
-465052 167 18343585123038868230
-59755656 215 17821445742547767851
-6441014 3 17332528973727365006
-9831232 110 18335703814816562607
-99344 41 18342738503760808007
-9962374 69 18340196487952075583
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.3
-23.01
-3.02
-0.68
-43.65
-0.01
-0.01
-10.55
-0.96
--5.16
--0.28
--0.06
--0.03
-1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1220.568
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994724.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994724.sdf
deleted file mode 100644
index 8eeaf4ffcd4448e88039710dba7d36960672093f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994724.sdf
+++ /dev/null
@@ -1,419 +0,0 @@
-49830717
-  -OEChem-10062121543D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-    1.7004   -0.2831   -0.1766 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8854    1.1963    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5611   -3.3610    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0339   -1.2999   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1982    2.4902   -0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4531   -1.5356   -0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.2556   -0.2815   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6437   -2.2967   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2061   -0.1266    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0563    0.7366   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2056   -2.2491    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2141   -1.8444    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9574    1.0462    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8077    1.9093   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3173   -0.5696    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7581    2.0643   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2623   -2.5662    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4807   -1.8275    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2979    0.4730    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9780    0.9983    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5669    0.9552   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9099    1.9964    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5174    1.9552   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6191    2.4200    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7802   -2.2165    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6366   -0.4156   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7049   -2.4947   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1208   -3.2593   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2494   -1.7361   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3698   -0.9135    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3179    0.6373   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6512    2.7018   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3062    3.0002   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1677   -3.5760    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4255   -2.2090    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7958    0.6514    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0685    0.5692   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4669    2.4397    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7657    2.3639   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9633    3.2796    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2268    2.5390    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3116    2.3684    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 22  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830717
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-20
-97
-106
-115
-16
-119
-131
-55
-18
-43
-93
-85
-29
-66
-73
-114
-30
-123
-116
-129
-86
-21
-126
-11
-13
-94
-23
-15
-27
-38
-31
-14
-79
-78
-127
-95
-44
-2
-80
-124
-104
-135
-87
-17
-35
-59
-118
-61
-54
-75
-128
-120
-49
-132
-28
-112
-83
-109
-72
-19
-45
-130
-137
-122
-6
-47
-7
-81
-51
-32
-70
-103
-62
-108
-99
-64
-10
-134
-67
-82
-107
-5
-96
-71
-77
-91
-133
-60
-69
-48
-90
-113
-41
-63
-111
-98
-89
-68
-100
-26
-46
-76
-92
-88
-65
-37
-9
-58
-121
-101
-36
-34
-84
-117
-52
-53
-105
-8
-56
-12
-110
-25
-33
-136
-1
-40
-3
-125
-50
-74
-22
-24
-57
-102
-42
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 -0.15
-11 0.71
-12 -0.05
-13 0.08
-14 -0.15
-15 -0.01
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.05
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.28
-26 0.37
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-5 -0.62
-6 0.44
-7 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-5 1 12 15 17 18 rings
-6 5 19 20 21 22 23 rings
-6 7 9 10 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3D00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.6883
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603588525731567117
-105312 117 17489304230573125606
-11088757 655 16734695159099534515
-11135609 201 18337105777893415482
-11273773 46 11024108751088326229
-11720765 8 17773041848376007358
-12107183 9 17969761091634594938
-12390115 104 18412549842049098111
-12422481 6 17241032237573971508
-12788726 201 17346041048050317817
-13398642 44 17314810687363088964
-13540713 5 18268408222761041575
-13782708 43 11675413242825427816
-13828863 39 18412268303296315201
-13885169 86 18410019861530591505
-14251764 75 18413109450470380073
-14565420 104 18261116214848773803
-14765038 42 18413114969461598961
-14790565 3 18334856147423414164
-14840074 17 18342185427604995089
-14848178 5 8862942766710164534
-14910302 57 12463280363527143371
-14950920 106 16226313820828703152
-15163728 17 18131636677051859558
-15183329 4 12751241372383665465
-15188451 53 11674873424499595761
-15326923 82 18272939298949931841
-15338160 23 18339648936232007075
-15519825 34 16298963064429834857
-16067690 210 17274829029851747712
-1768 23 17968671526655275556
-18393751 57 18113623370271049211
-19246450 95 17100822459303115336
-20691028 202 18342176648470217969
-21120745 212 18055064622242717351
-21302155 148 18334293162688384845
-21315763 87 12468640555764204212
-21365058 113 17337326168639043487
-21401589 2 18186800296582888259
-21756936 100 18338516451491505014
-21774942 28 17632576042392736480
-23559900 14 17917146083874191334
-23622692 118 9079119955429206594
-249057 25 18198036171405487463
-270888 7 18413671309449224321
-2748736 6 18410845560234391081
-2838139 119 18269546312533006576
-3014063 24 11241974801924085393
-312425 54 11891869698400510196
-3178227 256 18116153260453532450
-3459 39 18266435746608876672
-3472631 163 18130787854259358165
-3680242 22 18187355533313271760
-38570 142 18340222812043944790
-437795 70 14907904830047301161
-44062 13 10880003457968059403
-50009960 94 16302080257652228771
-5104073 3 18186794794846294690
-5252454 2 18341038662472039441
-5718773 13 7781507089063636033
-57724786 102 18199469853237560887
-59682541 52 15769503014786825420
-6058803 2 18197472105140910159
-633830 44 18409440363221393798
-636775 72 18053375789657547328
-6712543 237 15574713582566554849
-7288768 16 18040155132262329227
-7808743 9 18335697295151002946
-7970288 3 7853560306403366793
-960060 61 14476961199069359882
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.06
-16.76
-3.5
-1.5
-0.29
-1.11
-0.21
--17.95
--3.69
-0.34
--0.22
--1.02
--0.37
--2.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1014.655
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994808.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994808.sdf
deleted file mode 100644
index a13f5099c6d05d9ed5717723cd9289c2666e5b61..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994808.sdf
+++ /dev/null
@@ -1,196 +0,0 @@
-15323455
-  -OEChem-10062121543D
-
- 23 24  0     0  0  0  0  0  0999 V2000
-    0.8995   -1.5680    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4364    0.7353   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2460   -1.6538    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1122    3.1832   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1149   -0.3510    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3320   -0.3499    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8111   -0.3550   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8137   -0.3482    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0957    0.7863    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2060   -0.3562   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2086   -0.3495    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9490   -0.5041    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9047   -0.3534   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4341   -0.6222   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5541    2.1064   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2814   -0.3574   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2862   -0.3454    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7481   -0.3592   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7529   -0.3474    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9908   -0.3544   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7537   -1.5158    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7955   -0.6915   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8962    0.2484    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4 15  3  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15323455
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.31
-10 -0.15
-11 -0.15
-12 0.48
-13 -0.15
-14 0.14
-15 0.48
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-3 -0.31
-4 -0.56
-6 0.31
-7 -0.15
-8 -0.15
-9 0.38
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 4 acceptor
-3 2 3 12 cation
-6 1 2 3 6 9 12 rings
-6 5 7 8 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00E9D13F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.297
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18412546526392140454
-104564 63 18268153058790253284
-10465860 250 17967805042492983922
-11471102 20 18408882966348598580
-11578080 2 17271971386456856489
-12032990 46 18408609149573091018
-12236239 1 17703791427112604779
-124424 183 17967527978120800915
-14993402 34 18201717366304619894
-15219456 202 17822012068097271253
-15375462 478 17988651778697657273
-16945 1 18410574028116954851
-17357990 137 17487087623953675705
-17844478 74 17894353271921600677
-200 152 18272364291809895999
-20201158 50 18113900446367688099
-20361792 2 18342735212971301413
-20671657 1 18124318460774883917
-21041028 32 18410586080191476105
-21061003 4 18334863830935030393
-21130352 189 18408602590962864241
-21339142 126 18270957930295706614
-21639500 275 18194676188646088405
-221490 88 18120374521314455755
-23175994 123 18260835881758012508
-232386 152 16558745771545205095
-23402539 116 18343577421930618510
-23559900 14 16950556641704407722
-23598291 2 17988076819836400053
-2748010 2 18267860584412600436
-3286 77 18189340228899542611
-568465 68 17895774965999590683
-63268167 104 18341330110204763673
-6992083 37 17988926686547962111
-74978 22 18268993261804209743
-77492 1 17703793643236478311
-81228 2 18119533132978826304
-84936 182 17628914831190279857
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-288.77
-6.47
-1.92
-1.01
-1.24
-1.97
-0
--2.37
--0.01
-1.02
-0
--1.04
--0.13
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-624.14
-
-> <PUBCHEM_SHAPE_VOLUME>
-154.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994830.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994830.sdf
deleted file mode 100644
index a4280ac6a45600d7c94530b0352204bd513dc651..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994830.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-9946124
-  -OEChem-10062121543D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-    6.4638   -2.1891    1.3833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4853    1.7960    0.6872 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7975    0.1377   -1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7666   -0.2134    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2021    3.3549    0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5684   -1.7822   -0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8547   -2.2628   -0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8097   -1.2750    0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2302    1.0307   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8275    2.1099    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1677   -0.0373   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1288    1.1385   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4179    0.2483   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1014    3.2638    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7787    2.3154   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5654   -0.5852   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8961   -0.4103   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8104   -0.7276    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0562   -0.6287   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9189   -1.2803    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1647   -1.1815   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5185   -1.3144    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0962   -1.5074    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9160   -0.9705   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5319    4.1179    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8242    2.4712   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9003   -0.5789    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1113   -0.3751   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8498   -1.5331    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0753   -1.3525   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2004   -0.4683    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4437   -2.0505    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 22  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9946124
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-14
-23
-10
-13
-25
-4
-26
-28
-32
-7
-21
-6
-31
-5
-19
-8
-22
-11
-20
-12
-2
-9
-29
-3
-27
-30
-34
-33
-17
-16
-18
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.04
-11 -0.15
-12 0.08
-13 0.04
-14 0.16
-15 0.16
-16 0.48
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.15
-21 -0.15
-22 0.56
-23 0.18
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.17
-30 0.15
-31 0.4
-32 0.4
-4 -0.28
-5 -0.62
-6 -0.34
-7 -0.34
-8 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 5 acceptor
-1 8 donor
-3 7 8 22 cation
-5 2 9 10 11 13 rings
-5 4 6 7 16 22 rings
-6 17 18 19 20 21 23 rings
-6 5 9 10 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0097C40C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.3969
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.662
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17315617510007707090
-10753850 27 18113335301659572314
-1100329 8 18339359789842676119
-11265709 11 18412265029750773724
-11578080 2 17968642853448794236
-12107183 9 18270976656997001321
-12166972 35 17821729425338024646
-12236239 1 18041001700549602222
-12516196 113 18411418419056704602
-12553582 1 18341889688503492951
-12633257 1 18200611266940543783
-12788726 201 18337686225627846888
-12892183 10 16629970914916314166
-13533116 47 18265898132704210625
-13540713 5 18267890365700902865
-13955234 65 18050573133811191553
-14178342 30 17916037762893216769
-14251751 18 18260260837308561069
-14705955 166 17131552730540067995
-15042514 8 18269560429188935292
-15163728 17 9295287287334779280
-15183329 4 16370715999020243111
-15188451 53 18341324522368064902
-15342168 16 10159702382657944225
-15927050 60 17764872785675411926
-17134984 74 16443066118780143114
-17492 89 18053383486022345303
-1813 80 18341900683746247508
-18222031 100 18272092703367658134
-19784866 240 17967535653311845735
-1979834 28 17346612875674662047
-200 152 16951417516448719980
-20028762 73 18131069380924376903
-20554085 129 12396580806090342852
-20567600 70 18337389456483851658
-20832881 197 18334295379476558899
-21033648 29 16630241398834441731
-21344244 78 17561367309305545329
-21421861 104 18270118053446278073
-21756936 100 12318868372184540758
-23366157 5 18192435396744503197
-23522609 53 17972634093315591357
-23559900 14 18042123331491009133
-25147074 1 18267607799849718437
-3004659 81 18334020505279227759
-314194 84 18333456451693570322
-335352 9 18341336617987747661
-3411729 13 17986952058529017976
-3421961 26 18341612680345562737
-351380 3 18333732411805802059
-439807 62 17894634764495418707
-4409770 3 18045213835323441245
-46194498 28 15864638382860570127
-463206 1 18334857255188029163
-465052 167 18410019865888680735
-5104073 3 18273500073998949297
-559249 180 18334574595479904003
-6058803 2 17841723108582333293
-76465 3 18335420162096032612
-7970288 3 18409727344172156218
-8863177 126 17970925581453580163
-9841814 1 18270691972740781684
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.39
-13.99
-3.18
-1.14
-2.84
-2.45
-0.01
--15.77
--3
-0.79
--0.68
--1.4
--0.24
--1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-982.376
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994864.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994864.sdf
deleted file mode 100644
index 9f60d31deccb7d0d16d680b356f2ac92c7896238..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994864.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-25205762
-  -OEChem-10062121543D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    1.7674    3.7205   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6145    1.9871    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5120    1.1755   -1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5507   -0.7318    0.3022 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1110   -4.1421   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4247    1.2955   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2469    0.5246    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6947    1.9731   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9157    2.5271   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8095    1.6887    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7805    1.3315   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4704    0.2353   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1068    1.8287    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7278   -1.8818    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8130    0.1332    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4867   -0.3638   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1231    1.2295    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2908   -3.0987   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3574   -1.7937    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8996   -0.5071    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4468   -4.1890   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4003   -2.9425    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0246    2.0656   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5153    3.0033   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4184    0.2928   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4363   -0.9802    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2245   -0.1623   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5755    2.6804    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0149   -1.2192   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3664    1.6244    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3559   -3.2020   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1248   -0.8758    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4876   -1.3091    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3948    0.2211    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6711   -0.9291    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8364   -5.1606   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4725   -2.9288    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2 10  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 21  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25205762
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-74
-128
-46
-81
-115
-116
-1
-103
-82
-124
-31
-69
-4
-101
-66
-73
-112
-98
-87
-72
-5
-13
-105
-50
-49
-42
-89
-38
-92
-23
-119
-59
-33
-99
-90
-86
-79
-108
-106
-47
-28
-88
-113
-97
-37
-121
-109
-6
-43
-16
-17
-95
-61
-44
-60
-118
-111
-117
-78
-94
-100
-77
-63
-35
-110
-26
-84
-55
-76
-56
-27
-126
-25
-9
-20
-18
-39
-40
-75
-120
-70
-83
-93
-102
-51
-21
-24
-85
-10
-11
-54
-22
-114
-48
-7
-80
-68
-104
-34
-3
-14
-30
-29
-107
-122
-125
-64
-15
-57
-58
-32
-41
-65
-19
-67
-36
-71
-127
-8
-45
-123
-52
-12
-62
-96
-91
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.64
-11 -0.14
-12 -0.15
-13 -0.15
-14 0.1
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.14
-21 0.16
-22 0.16
-25 0.4
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-36 0.15
-37 0.15
-4 -0.6
-5 -0.62
-6 0.03
-7 0.03
-8 0.51
-9 0.64
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 6 7 9 10 rings
-6 11 12 13 15 16 17 rings
-6 5 14 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-01809C0200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.5746
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18268717288496145024
-11370993 70 18339352080344237849
-114674 6 18187934932701520643
-11578080 2 16404447748428489504
-12035758 1 18411691085588488578
-12054548 360 17761495789923955678
-12506688 2 17904765483706705750
-12553582 1 17547283411230228350
-12633257 1 18195799889419347688
-12788726 201 17331122109516489111
-12954195 1 17328882392185007252
-13140716 1 18191023619487173410
-13533116 47 18267872692685225393
-138480 1 18194684761078817298
-14081887 123 16972225051727585152
-14223421 5 18337111151308861453
-14251757 5 16541598517990222486
-14787075 74 17554033730226003237
-14863182 85 18189916347006383359
-14932701 244 17191541930765831286
-15209289 33 18412834577085191796
-17138139 8 17266625780213790439
-17974551 9 17910971149072948585
-19591789 44 18410006599240845598
-19734167 9 17983001538492111200
-1979834 28 18190482600274997931
-19930381 70 18411142441838489459
-21197605 99 17901682775916780739
-21202864 24 18120359111425322672
-21315764 371 18057339490135273579
-238 59 17973968882950311039
-2748010 2 18044358453487871948
-3737641 26 18051991216153442398
-5282274 181 18335986487935907722
-6287921 2 18341336621612866619
-6438718 38 17409943851975886175
-6443956 14 18191872210694032901
-7097593 13 18127980693805302881
-7226269 152 14730587062130384893
-81228 2 17469031619974372520
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.07
-6.43
-5.01
-1.32
-6.4
-3.06
--0.08
-0.34
-2.65
--5.23
--0.09
-0.66
--0.62
-1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-928.855
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994938.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994938.sdf
deleted file mode 100644
index c4dcc889dc4e8e357e4034fcd0014b474b7280af..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994938.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-49830628
-  -OEChem-10062121543D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    9.9189    1.0677   -0.0152 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0522   -2.0676    1.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1015   -2.3146    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7276    0.8119   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1185   -1.4710   -1.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5661    1.8243   -1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9138    2.0924   -1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6831    1.6900    0.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3920   -1.3150   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7079    0.0299   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8851    0.1086   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0429   -0.5925    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7131   -0.5958    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3914   -2.1403   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4571   -0.1013   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4275   -0.2022    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7712    1.3330   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7321   -1.7784    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4611    1.1135   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7599   -0.8300    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4953    1.5180    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0786   -1.6188   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0545    0.9444   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1820   -0.5903   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0119    0.5649    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8846   -0.8186   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7168    2.0509    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5208   -0.2117   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3507    0.9435    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1052    0.5552    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3182   -1.8910   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0020   -1.1421    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8310    0.6833   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1327   -0.0980   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2308   -3.1054   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7757   -2.3348   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4056   -2.4977    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0040   -0.8655   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4601    1.5910   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7529   -1.4264    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5182    1.5780    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5035    0.4781   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7413   -1.1871   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4373    0.8770    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9398   -0.2458   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9494    2.6759    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7761    2.9677   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8501    1.8079   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0947   -0.5222   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7907    1.5415    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 25  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 26  2  3  0  0  0
- 20 40  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830628
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-21
-15
-39
-25
-45
-23
-29
-33
-5
-31
-36
-51
-30
-18
-47
-57
-46
-48
-19
-2
-22
-20
-32
-37
-17
-3
-42
-27
-11
-9
-50
-43
-54
-16
-14
-41
-8
-13
-40
-34
-12
-10
-38
-52
-6
-26
-4
-35
-55
-53
-49
-24
-56
-44
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.11
-10 0.26
-12 -0.05
-13 0.04
-14 0.3
-15 0.03
-16 0.05
-17 0.41
-18 -0.11
-19 0.16
-2 -0.08
-20 -0.18
-21 -0.3
-22 0.62
-23 0.04
-24 -0.15
-25 -0.15
-26 -0.14
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.11
-37 0.15
-38 0.37
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.73
-50 0.15
-6 -0.62
-7 -0.9
-8 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 3 acceptor
-1 5 donor
-1 7 donor
-3 4 8 23 cation
-3 6 7 17 cation
-5 2 11 12 13 18 rings
-5 4 8 21 23 27 rings
-6 16 24 25 28 29 30 rings
-6 6 11 13 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AE400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.2502
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.811
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10580692 12 18411699889949509711
-11181472 205 17489315126889434715
-11409948 35 17417539000045703830
-14040222 383 17749670813224673371
-14294032 229 18199755739531385177
-15131766 46 16125814245346858776
-15183329 4 18260540139601753167
-15461852 350 16773789325806665543
-15604295 49 18059565948977872105
-1577012 14 18411410697112201507
-16087824 20 18334011674874219141
-18335252 98 13190337959016423232
-18608769 82 13840269195638706377
-195137 175 18343865515741842355
-21298829 104 18412261736038521339
-22149856 69 18334571318435720826
-23569917 315 8069755121694390224
-3178227 256 16660364779024849146
-335352 9 18041554858225911422
-3633792 109 17846502521517789086
-3711267 37 18260835878070382805
-4149490 64 13768192884392259504
-4339292 15 13118283711881612963
-45266715 3 14333132961895516117
-474113 269 15625950764238574774
-5028188 123 18129943507371932270
-5758199 1 18260264148755187891
-5969126 39 11815900038292665051
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.4
-33.44
-2.23
-1.21
-35.1
-0.25
-0.15
--18.12
-4.33
-3.11
-0.24
-0.02
--0.14
--2.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1268.859
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1994977.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1994977.sdf
deleted file mode 100644
index c786c1fb034288ce7ba9119d456ff587e3d936bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1994977.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-49830656
-  -OEChem-10062121543D
-
- 70 73  0     0  0  0  0  0  0999 V2000
-    0.2040    3.1362   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9885   -5.3566   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9143   -2.2493   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1768    0.1341    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4750    0.4616    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9120    1.0264    0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0671   -3.4958   -1.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3441    1.4743   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6846    2.4554   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4312    1.7258   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7932    2.9271   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0140    1.6570   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8069    3.7377    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1155    2.2019   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3216    1.1415    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8251   -1.1454    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0629   -1.9754   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2367   -1.5946    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7121   -3.2543    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0449    1.9994   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8863   -2.8737    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1792   -4.4820   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8018   -4.2173   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1238   -3.7034    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9168   -4.1200   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9252   -3.1929   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5762    2.1051   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7173    1.7706    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9358    2.4423    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2795   -3.4822   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6353    3.0877   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6760    0.7843    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9770    3.4286   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8335    3.7481   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0769    2.1077    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8195    0.4647    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0176    1.1251    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7269    3.4703   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7578    2.0690   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9639    3.5933   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9006    2.2656   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0721    1.3317    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0626    0.7618   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7405    4.2774    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9779    4.4298    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7817    3.4731    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7991    3.1802   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5566    0.1305    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7909   -1.6207   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8276   -0.9596    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7714   -5.0668   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0711   -5.0922   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2052   -3.2225    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8907   -3.6185   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3275   -5.1681   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8572   -4.6945    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3397   -2.5758   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0646   -2.5821   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0105   -2.4846   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3668    0.5933    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9211   -4.0413   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1636   -4.0554    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7844    3.3410   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7713    0.2401    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9033    3.9562   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8820    4.5062   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0241    2.6109    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7745   -0.2992    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9074    0.8758    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7703   -2.4635    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 30  1  0  0  0  0
-  3 70  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 47  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 49  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 53  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 57  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 31  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 29 35  2  0  0  0  0
- 30 61  1  0  0  0  0
- 30 62  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 64  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830656
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-52
-48
-38
-57
-56
-23
-44
-32
-14
-25
-26
-20
-24
-40
-45
-16
-12
-6
-22
-35
-61
-49
-11
-39
-62
-53
-41
-17
-58
-43
-54
-51
-13
-21
-47
-28
-7
-60
-34
-9
-8
-46
-59
-33
-19
-50
-10
-18
-5
-29
-27
-42
-55
-15
-31
-4
-37
-30
-36
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 0.69
-21 -0.15
-23 0.3
-24 -0.15
-25 0.54
-27 0.12
-3 -0.68
-30 0.28
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 0.59
-47 0.15
-48 0.37
-49 0.15
-5 -0.71
-50 0.15
-53 0.15
-56 0.15
-59 0.37
-6 -0.49
-60 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.73
-70 0.4
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 4 5 10 14 15 rings
-6 16 17 18 19 21 24 rings
-6 27 28 29 31 33 34 rings
-6 28 29 32 35 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.5552
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.049
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18260829280694478818
-10169797 241 17970650500997046466
-10190206 1 18193271021739605604
-10290309 65 18339084774581213813
-10815517 723 18052261992002127908
-11204353 107 18409725192277457353
-11434127 23 17386575789701011121
-11991303 11 18265916815938835108
-12202916 173 16674958335046714966
-12788726 201 18124582330912899750
-14004853 49 18411690011292484520
-14026016 164 18050850219504989399
-14114206 34 17838310223456132502
-14294032 229 18338795745252706584
-15183329 4 11887684948403175148
-15264996 163 18049999197811351527
-15351339 4 17182760607676749346
-15392192 104 18341629083991471705
-161222 619 18053100628065821295
-1979834 28 17911504403231867355
-20764821 26 18268700616003002935
-21133410 58 17542764436479606525
-23559900 14 17827634751476746481
-3178227 256 18261956233622299936
-4461854 278 18048063996937310531
-50677037 204 17619630619186793953
-563151 40 18339655532921478348
-6176135 31 18197494026995951427
-6608658 132 18055620966204323087
-9658208 31 18267309901777917624
-9982175 49 17898577732955914021
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-718.93
-14.88
-8.05
-1.95
-1.96
-8.57
--0.46
--16.98
--2.46
--0.62
-3.65
--0.85
-1.36
--3.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1543.041
-
-> <PUBCHEM_SHAPE_VOLUME>
-396.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995172.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995172.sdf
deleted file mode 100644
index cf836be48520e42af10c9121fe4c41436a4ce53f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995172.sdf
+++ /dev/null
@@ -1,189 +0,0 @@
-49831016
-  -OEChem-10062121543D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-    4.1233    1.5554    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0577    1.5451    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3437    1.1088   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0503   -1.8683    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3156   -1.1540    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9006   -0.6450    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2094    0.2653    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1865    0.5202    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5633   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3078    1.0953   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2335   -0.2335   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6898   -0.9210   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5632    0.4833   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1814   -2.4621   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1814   -2.4619    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6720   -2.8304    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1966    2.1742   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1345   -0.8294   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8826    2.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6754   -1.3820   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831016
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.11
-10 -0.15
-11 0.14
-12 -0.15
-13 0.11
-16 0.15
-17 0.15
-18 0.15
-19 0.27
-2 0.3
-20 0.15
-3 -0.71
-4 0.32
-5 -0.14
-6 -0.18
-7 0.05
-8 -0.2
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 hydrophobe
-1 2 donor
-1 3 acceptor
-5 2 3 6 8 11 rings
-5 4 5 6 7 8 rings
-6 5 7 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-47.1052
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18409445856183319492
-10967382 1 18410574002458024804
-10980938 120 18410292493306140218
-11132069 177 18337104670198131880
-11471102 20 18411132502783116613
-11543360 7 15625936607778387784
-12346645 44 18409728499802357424
-12932764 1 17417802967695919707
-13380535 21 18411147951938878626
-13380535 76 18409728495365134210
-14144814 61 18410012121824827321
-14325111 11 18410575071815223713
-14897335 6 18411133658334982502
-15219456 202 18409736157333465826
-15442244 35 18123187905413233482
-15536298 74 18342739598734336118
-15775835 57 18413674625185082088
-16945 1 18338517542180764679
-18186145 218 18270123404938339252
-193761 8 14951811000366135046
-20510252 161 18343588451459311001
-20871998 184 18200037394416329711
-21501502 16 18411412921150665886
-21524375 3 18337668719699779426
-2334 1 18410855434374234242
-23402539 116 18268137824788947223
-23402655 69 18342728590786027813
-23463225 33 18334852788779847210
-23552423 10 18334857199273657079
-23559900 14 18201163247985782732
-2748010 2 18337393729664853951
-5104073 3 18409450275725455203
-528886 8 18411132563097229610
-53812653 166 18271240625148851976
-57096353 35 18341888644989593685
-63268167 104 18341334400781926232
-7364860 26 18342176610152862254
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-263.51
-5.93
-1.91
-0.62
-1.96
-0.36
-0
--2.76
-0
-0.26
-0
-0.08
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-582.277
-
-> <PUBCHEM_SHAPE_VOLUME>
-147.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995211.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995211.sdf
deleted file mode 100644
index 2910b7b641a0a14134bdab01960f789c3661b0a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995211.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-49830284
-  -OEChem-10062121543D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -0.7742    1.3271    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3995   -3.3055    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7252   -0.0018   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6483   -2.4352   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5177    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6127   -1.0839    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3749    0.0834   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3931    2.6279    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3888    2.6199   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5253    3.7406    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7677   -1.4098    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3124   -2.2845    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8691   -2.7849    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9254   -0.5620    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2708   -1.2389   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4872   -0.1505   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4892   -0.1496    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6128    0.6733   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6148    0.6743    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1767    1.0856   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2367    1.3757    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8139    3.6330    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8094    2.4047    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2483    1.9478    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8050    3.6258   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8040    2.3878   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2477    1.9446   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0426    4.7064   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1257    3.7067   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1226    3.7079    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7265   -3.4447    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6264   -4.2902    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3549   -1.2723   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0594   -0.4618   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0630   -0.4601    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0500    0.9942   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0535    0.9959    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0529    1.7274   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3 15  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830284
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.87
-11 -0.05
-12 0.11
-13 -0.3
-14 0.05
-15 0.47
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 0.4
-3 -0.62
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 0.37
-7 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 cation
-1 2 donor
-3 1 3 7 cation
-3 3 4 15 cation
-4 5 8 9 10 hydrophobe
-5 2 6 11 12 13 rings
-6 14 16 17 18 19 20 rings
-6 3 4 6 7 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.7077
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.906
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17908171813790459588
-10498660 4 18410292527365321764
-10967382 1 17474106987012233637
-1100329 8 18050573138390683515
-11578080 2 13608121651638908473
-11640471 11 17676211290495113988
-11725454 13 16913644975439417458
-12403259 226 18272368707004666754
-12553582 1 18265899240283708719
-13140716 1 18050007984707310043
-13965767 371 17825943724521802372
-14386348 128 18197791998214051984
-14614273 12 18262230028390201125
-14787075 74 17460886347462705891
-14790565 3 18338815488980164945
-14955137 171 17977695274208095611
-16945 1 18410574019611793063
-18981168 100 18192431861779930300
-19868273 325 18193840576825414846
-20510252 161 18412545439723119272
-20600515 1 17983872343016337960
-20671657 1 17834682595330040286
-20715895 44 17752180826751340045
-21029758 27 18046069521435646723
-21524375 3 18126281948028925126
-2334 1 17762337320071951587
-23402539 116 18199178671650735230
-23419403 2 16189678342573292463
-23557571 272 18198348549188181692
-23558518 356 18190458255804732635
-238 59 17543901313800903629
-2748010 2 18121226380938004559
-350125 39 18194410991315991019
-3524813 1 17917142931087718360
-352729 6 18194391200148596819
-3797600 57 16810721959226204032
-469060 322 18336562598027853305
-6442390 28 18198363791731645035
-7097593 13 17826210923011241762
-7364860 26 17692246335740130934
-77492 1 17532362261590362406
-7832392 63 16107253998889722021
-81228 2 18339935916512408610
-90316 7 18193538181168266970
-9925002 15 16479080862549900862
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-391.67
-5.92
-4.2
-1.07
-3.99
-0.54
-0
-2.23
-0
--3.36
-0
-0.5
-0.54
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-858.907
-
-> <PUBCHEM_SHAPE_VOLUME>
-210
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL199528.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL199528.sdf
deleted file mode 100644
index 5546e3429545c5231d69bba1459851c201174c9f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL199528.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-11645322
-  -OEChem-10052120443D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    1.5842    2.4604   -0.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2267    1.6496    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7929    0.0502    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0840    1.8202   -1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9450    2.5231   -1.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4927   -0.7480   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8348   -2.0749   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5958    0.9914   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5384   -2.9401   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6287    1.2114    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9045    0.8681   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9265    1.0084    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0891    1.9870   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4547    0.5230    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9586    0.0169    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1022   -0.1749    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9388   -4.2800   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6632   -1.2604    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2833    0.4613    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6854   -2.0873    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3054   -0.3657    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0064   -1.6399    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8353   -0.1984   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4226   -0.9247   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9058   -1.9003    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4922   -2.6319    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4617   -3.1131   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8433   -2.4141   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3758   -0.2539    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1743   -1.2229    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2525    0.4575    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8825    0.0497    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9305    2.0357   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9981   -4.1427   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7323   -4.8815   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6259   -4.8438   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6451   -1.6408    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5474    1.4526   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4533   -3.0805    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3339   -0.0169    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8023   -2.2838    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11645322
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-21
-47
-26
-23
-70
-14
-59
-65
-49
-11
-34
-66
-30
-28
-44
-15
-18
-9
-58
-22
-25
-4
-38
-57
-39
-3
-62
-61
-40
-27
-68
-29
-19
-60
-41
-10
-33
-53
-24
-56
-8
-69
-54
-5
-20
-31
-6
-50
-45
-64
-46
-17
-16
-67
-13
-37
-48
-36
-63
-55
-35
-12
-7
-43
-52
-51
-32
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 -0.05
-11 -0.2
-12 0.71
-13 0.39
-14 -0.15
-15 0.05
-16 0.3
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-29 0.15
-3 -0.66
-33 0.27
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-5 -0.73
-6 0.3
-8 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 17 hydrophobe
-1 2 acceptor
-1 4 donor
-1 5 acceptor
-5 1 8 10 13 14 rings
-5 4 5 8 11 13 rings
-6 15 18 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00B1B18A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6541
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.795
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 17843680208545090634
-10616163 171 17685507837317463315
-114674 6 18340774753944114386
-117890 22 18411426102579429167
-12128747 34 17987801779032389849
-12363563 72 17748827453240058681
-12403259 327 17130997619239317731
-12553582 1 17676754466318858417
-12596602 18 16200429212719480891
-12892183 10 17988647406489814185
-13402501 40 18410296895679923282
-13533116 47 18060144215438096547
-13583140 156 17489300880557014001
-13911882 115 18412831278793115714
-14386348 63 18408885126711886690
-14866123 147 17333099624539816641
-15342816 4 17458058304655467873
-15420108 30 17473821105294485296
-15422964 175 18339642244039820788
-15635459 17 18339928121279102642
-15664445 248 18040727964945827124
-15848702 151 18409453587709605627
-17093844 170 18408325492631785386
-17492 89 17681560560762333931
-17974551 9 16985186730482091392
-1813 80 17458070378230497869
-19141452 34 18409728500044983155
-1979834 28 18341621463701421795
-20403669 9 18259703415157540683
-20645477 70 18042969963855028653
-20693207 138 18123479275994919446
-20775530 9 18122355579211601342
-21267235 1 17822575005883183353
-21285901 2 18260551095693962703
-212916 134 12103561957350682485
-22182313 1 18263072241612609869
-23557571 272 18260543377389961076
-23559900 14 18408891706665087957
-314173 41 17895480327222339473
-3737641 26 18129393600770250870
-465052 167 18041281070580862010
-474 4 13613974343676051801
-621550 34 18341604928240816816
-6433294 58 18339083666173832534
-7399639 24 18339066173283362264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.79
-9.97
-3.71
-1.49
-5.94
-3.36
-0
-4.4
-3.87
--2.45
--2
--0.9
--0.24
-2.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-922.839
-
-> <PUBCHEM_SHAPE_VOLUME>
-248
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995391.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995391.sdf
deleted file mode 100644
index cc86684c93daa4ff9f23a0ef8c41f846608bb5f4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995391.sdf
+++ /dev/null
@@ -1,213 +0,0 @@
-49830835
-  -OEChem-10052120443D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-    1.8486    0.6153   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1458   -2.1718   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0945   -1.6557   -0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4228    2.2440    0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2804    0.3442   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4890   -0.0086   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8815   -0.3395   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1416   -1.2360   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2463    1.1718    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0113    1.5866   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7748   -0.0819    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5318   -1.3607   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6421    1.0690    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2718   -0.1766    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4732   -0.4623   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5962    1.5963   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7597    2.1429    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8637    2.4338    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6444    1.8878   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0873    1.4002   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5766    0.6913    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2849   -1.0010    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8538   -0.2685    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2452   -3.1784   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0190   -2.3291   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3573   -0.2423    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9729    3.1495    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4314    2.1797    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830835
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.85
-12 -0.15
-13 0.1
-14 -0.15
-16 0.4
-17 0.15
-2 0.3
-24 0.27
-25 0.15
-26 0.15
-27 0.4
-28 0.4
-3 -0.71
-4 -0.9
-5 0.37
-7 0.37
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 2 donor
-1 4 cation
-1 4 donor
-3 1 3 7 cation
-3 5 10 11 hydrophobe
-5 2 3 6 7 8 rings
-6 6 8 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-33.847
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.687
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18413389821682674012
-11132069 177 18411978048678730688
-12173636 292 18339640161001677412
-12346645 44 18409451388079746886
-12932764 1 17417809586588857990
-13380535 21 18341905034658816527
-13380535 76 18410570656805348639
-14144814 61 18335137630973962144
-14325111 11 18410576188738757844
-14614273 12 18261667091527397165
-14897335 6 18340200783124775111
-15219456 202 18272376317175031943
-15536298 74 18271526382044588670
-15669948 3 18268145547145517406
-15775835 57 18333453157638120864
-16945 1 18341048631017553231
-1741750 31 18201158741763015273
-17834072 32 18409452474765294237
-17846911 113 18342452647115153993
-18186145 218 17275109452829508432
-19422 9 18040992973249825482
-20510252 161 18271251628411783840
-20645477 56 18199753707900440672
-21501502 16 18339074895950256259
-21524375 3 18411130312323467215
-22485316 2 9655579595573016044
-23402539 116 18341321305959826063
-23402655 69 18199454482177479869
-23463225 33 18334007277228277090
-23557571 272 17845387676951277079
-23559900 14 18202289074666743236
-2748010 2 18267596719007655119
-305870 269 18262798467048400771
-3071541 12 18052545369681382559
-53812653 166 18272928306392857105
-6333449 129 18342455958782754965
-7364860 26 18055915385790034806
-77492 1 17894906369336108824
-90316 7 17895177879820543980
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-268.19
-6.85
-2
-0.75
-4.43
-0.04
-0.11
-3.13
-0.47
--1.08
--0.13
-0.55
-0.03
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-572.061
-
-> <PUBCHEM_SHAPE_VOLUME>
-151.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995448.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995448.sdf
deleted file mode 100644
index 0d4f0645ecddbc32c40ec49a0b30c3edbb587603..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995448.sdf
+++ /dev/null
@@ -1,547 +0,0 @@
-49830584
-  -OEChem-10052120443D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -3.0085   -0.4173    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1847    1.7671   -0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7499   -0.5374   -0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0559   -3.9556   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9705   -1.2471    0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3521   -2.8039   -0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2202    1.8112   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3176    0.7047    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9280    0.6611    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4495   -1.6691    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9022    3.0050   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9995    1.8985    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2917    3.0486   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5794   -2.6652    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1242    0.7324   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3857    1.0862    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2766    0.0443    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7085   -1.4634   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4081   -0.2536    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7725   -2.0213    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8962   -1.5812   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3635    3.9088   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6026    2.6580   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0818    1.9386    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8227    3.9779   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1539   -2.7771    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2778   -2.2847   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6738    2.1092    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4318   -4.3251    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8227   -4.6218   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2918    0.2246    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4152   -3.0161   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0371   -3.5353   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  2  0  0  0  0
-  3 18  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830584
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-97
-274
-288
-251
-144
-190
-24
-256
-315
-168
-228
-10
-107
-29
-19
-259
-102
-263
-53
-218
-103
-199
-260
-176
-253
-142
-221
-207
-185
-131
-200
-156
-310
-115
-171
-162
-60
-279
-22
-307
-105
-93
-127
-90
-314
-320
-229
-28
-157
-147
-135
-25
-242
-42
-309
-327
-269
-249
-126
-49
-202
-20
-70
-328
-179
-149
-76
-238
-35
-255
-174
-236
-4
-5
-65
-175
-177
-323
-301
-169
-257
-130
-48
-289
-241
-9
-312
-64
-286
-208
-209
-215
-234
-235
-182
-63
-34
-317
-71
-282
-120
-13
-298
-133
-124
-193
-58
-271
-77
-180
-56
-206
-36
-155
-122
-11
-98
-272
-300
-290
-96
-292
-284
-267
-54
-43
-281
-214
-299
-196
-233
-72
-230
-150
-111
-313
-243
-27
-165
-198
-305
-197
-161
-227
-225
-88
-192
-237
-151
-318
-322
-275
-2
-62
-240
-308
-213
-211
-134
-15
-3
-264
-92
-188
-87
-73
-16
-145
-8
-325
-330
-148
-132
-303
-302
-311
-316
-26
-164
-113
-99
-248
-89
-258
-326
-254
-39
-59
-295
-184
-66
-244
-75
-231
-118
-81
-86
-123
-183
-178
-101
-94
-55
-216
-247
-293
-84
-140
-173
-40
-159
-262
-246
-69
-187
-83
-250
-304
-222
-181
-331
-116
-203
-152
-78
-139
-172
-119
-51
-160
-266
-23
-270
-104
-291
-261
-67
-141
-110
-50
-201
-239
-114
-297
-154
-224
-6
-138
-163
-195
-137
-329
-14
-324
-252
-245
-41
-277
-170
-278
-210
-46
-121
-268
-294
-31
-194
-287
-74
-91
-45
-166
-189
-37
-276
-129
-57
-296
-158
-80
-321
-265
-95
-319
-30
-18
-100
-21
-273
-12
-191
-112
-167
-125
-212
-7
-217
-61
-280
-52
-32
-226
-223
-128
-153
-205
-44
-85
-186
-38
-146
-143
-232
-204
-17
-283
-117
-306
-219
-106
-285
-136
-68
-109
-33
-108
-220
-47
-79
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 0.28
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.27
-15 0.41
-16 -0.15
-17 0.16
-18 0.72
-19 0.15
-2 -0.6
-22 0.15
-23 0.4
-24 0.15
-25 0.15
-28 0.15
-29 0.36
-3 -0.62
-30 0.36
-31 0.15
-32 0.4
-33 0.4
-4 -0.99
-5 -0.62
-6 -0.9
-7 0.1
-8 0.08
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 4 cation
-1 4 donor
-1 6 donor
-4 3 5 6 18 cation
-6 3 5 15 16 17 18 rings
-6 7 8 9 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.5165
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17988065700319492936
-10616163 171 18410858750389738670
-1100329 8 14303854719478900508
-11265709 11 18265618865224690851
-12500047 106 18192708947500965972
-12553582 1 18192448573809142491
-138480 1 16248844712715697583
-14178342 30 18337380574575743240
-14251705 54 18266180710939292707
-14466204 15 10847053830688964953
-14916288 52 18339649923214771878
-15006816 218 17185595715762723855
-15352361 1 18266456692916634331
-19107657 46 18338518543245618412
-19141452 34 18412550916355139001
-20442098 301 18336827498572624872
-21452121 199 18047460403512966737
-21478907 32 18337953515076626043
-22113638 7 17837486723622808591
-23184049 29 18409735062100805727
-23559900 14 18411130312841088176
-257057 1 18266177425690075493
-3421961 26 17906454686239682171
-532947 4 17186436842310706655
-69090 78 18193271901791624021
-8809292 202 18192999222997203688
-9709674 26 18269273469765425318
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-339.66
-7.54
-4.31
-0.68
-4.24
-2.29
--0.02
-3.87
--0.82
--4.7
-0.78
-0
--0.01
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-714.978
-
-> <PUBCHEM_SHAPE_VOLUME>
-188.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995592.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995592.sdf
deleted file mode 100644
index a1e172bec33ab1427280cf931d6c89ca0acb3698..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995592.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-49831037
-  -OEChem-10052120443D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -1.7505   -5.0060    0.2168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7343   -1.2078   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4900    1.6960    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1837   -0.0512    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5534    2.2684    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8872    2.8514    0.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5372    1.2058   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2389    4.5122    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1405   -1.4535    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8597    0.9447    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4797   -1.8761    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5474    0.3989    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1918    0.5486    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5605   -0.8719   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2215    0.6487   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8469   -2.4560    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8180   -3.2366   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1979    0.5853    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1652    1.5366    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5117   -3.8131    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5462    1.0848   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8187   -4.2026    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5492    0.4573   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5225    1.0218    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1968    1.2714    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5791    3.1431    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8986   -2.1897    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8534   -3.5600   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6832    0.3940    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0757    1.2806   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0930   -5.2540    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6863    1.1239   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2230   -0.5803   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2229    0.6820   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0240    1.1650    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8475    0.3450    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1888    1.9813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2656    4.7809    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9724    5.2074    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7991    1.8186   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 29  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831037
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.41
-11 0.09
-12 0.1
-13 0.09
-14 0.4
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.57
-20 0.18
-21 -0.15
-22 -0.15
-23 0.14
-24 -0.15
-25 0.08
-26 0.72
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-35 0.15
-36 0.4
-37 0.4
-38 0.4
-39 0.4
-4 -0.3
-40 0.45
-5 -0.62
-6 -0.62
-7 -0.9
-8 -0.9
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 7 cation
-1 7 donor
-1 8 donor
-4 5 6 8 26 cation
-6 12 15 18 21 24 25 rings
-6 4 9 10 11 13 14 rings
-6 5 6 10 13 19 26 rings
-6 9 11 16 17 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-72
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.5114
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.794
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18337957903647395165
-10165383 225 18261407649400950068
-10411042 1 17546166303290693819
-10693767 8 17986952934122143718
-10967382 1 18338799996810906562
-1100329 8 18410853244505818626
-11582403 64 16448637309964497837
-12236239 1 17631727158837917209
-12553582 1 17691129232048208003
-12788726 201 17398379214702847736
-13140716 1 18410006646459313698
-13583140 156 16660903540097135448
-138480 1 17906172854153016243
-13911987 19 18262807242114914990
-14790565 3 18267319659584898296
-16728300 4 17100562892807213570
-16945 1 18266739078505383610
-17138139 8 17699251612769661207
-1813 80 17482837766224776471
-19591789 44 18337677506712717899
-19930381 70 18265332816023362065
-20510252 161 17403738238444949392
-20739085 24 18192448389162887984
-21041028 32 17761770659229908903
-2255824 54 18197215854253082895
-22907989 373 17614841146668006124
-2334 1 18338797948306880018
-23558518 356 18198892798595683191
-23559900 14 18121217576655987611
-238 59 17827881153945203727
-23845131 108 18408318913301070003
-2748010 2 18339087094116306294
-283562 15 17908710531986289794
-350125 39 17977672227239167384
-3886686 26 17907822380099717304
-404807 14 14614652834305330500
-474 4 18341892982933286761
-5309563 4 17762339115838383875
-6443956 14 17976825285436925573
-81228 2 17393882186116840298
-8272917 22 18268997479852529901
-9777508 108 18195807603201158075
-9981440 41 16480465083344266232
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-500.29
-6.64
-5.95
-1.09
-3.86
-5.52
--0.44
--4.98
-0.36
--1.85
-0.63
-1.07
--0.3
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1112.936
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995712.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995712.sdf
deleted file mode 100644
index 54c9c6f479acee6b28e84b5ecc4fb5d63f78c72b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995712.sdf
+++ /dev/null
@@ -1,501 +0,0 @@
-49830329
-  -OEChem-10052120443D
-
- 56 59  0     1  0  0  0  0  0999 V2000
-   -6.2621   -0.4072   -0.6581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.7522    0.7306   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0442    2.1908    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3784    2.5072    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9622    0.2313    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1635    1.0604   -0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5576   -0.3690    0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6263   -3.8456    1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3377   -4.1866    0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3049    3.0986   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0004    2.8425    0.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1436    2.6329   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3730    4.5300   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9248    4.2879    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5181    4.7279    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7109    1.0745   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8551    1.2100    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3725    0.2885    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4617   -1.0210    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5252   -2.0779    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5955   -0.2172   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7823   -1.3084   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6608    0.5846    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9590   -1.4860    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3299   -2.4215   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6820   -2.9716    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2059   -3.5272    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3724   -1.9240   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5516   -2.5699   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9722   -3.6647   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7914    3.0855   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6245    2.2038    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5856    3.1975   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1588    1.5804   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0203    5.2197   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4111    4.8058    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3946    4.9613    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4938    4.3969    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9444    4.1672    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5353    5.7852    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0120    2.3439    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0334    3.2462   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6034    0.9223    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6244   -0.4482    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1627   -2.3226   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9561    1.0186    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5376    0.0916   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3991    1.4024   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8323   -1.9985    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2041   -1.1575    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1589   -2.2320    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4452   -3.0684    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4830   -4.6082    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0169   -1.0649   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1300   -2.2216   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8905   -4.1790   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830329
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-188
-168
-194
-209
-112
-174
-160
-90
-73
-101
-197
-14
-131
-99
-142
-26
-100
-118
-79
-81
-42
-31
-211
-167
-214
-39
-97
-184
-89
-35
-19
-200
-38
-98
-190
-132
-67
-53
-204
-157
-129
-147
-181
-155
-41
-93
-127
-141
-70
-169
-107
-7
-205
-85
-105
-154
-62
-65
-52
-86
-218
-109
-36
-139
-3
-59
-140
-9
-178
-21
-170
-29
-68
-177
-175
-95
-201
-55
-145
-115
-119
-106
-130
-171
-50
-84
-61
-110
-16
-94
-151
-185
-134
-87
-124
-23
-74
-121
-176
-163
-122
-202
-27
-158
-183
-8
-111
-164
-22
-30
-64
-58
-37
-54
-125
-43
-203
-193
-210
-117
-77
-91
-212
-120
-146
-173
-113
-180
-143
-208
-153
-149
-195
-24
-28
-216
-57
-186
-136
-166
-116
-5
-88
-51
-144
-32
-83
-82
-47
-172
-196
-72
-187
-34
-207
-12
-206
-137
-92
-148
-2
-104
-10
-48
-6
-18
-49
-128
-56
-11
-60
-150
-159
-179
-192
-78
-63
-102
-135
-152
-162
-165
-71
-66
-126
-114
-45
-217
-133
-198
-161
-46
-33
-215
-20
-199
-13
-80
-123
-17
-156
-189
-76
-103
-138
-108
-182
-96
-44
-4
-213
-191
-40
-69
-15
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.3
-11 0.37
-16 0.57
-17 0.72
-18 0.33
-19 0.36
-2 -0.57
-20 -0.05
-21 0.49
-22 -0.15
-23 0.27
-24 0.27
-26 -0.3
-27 0.11
-28 -0.15
-29 -0.15
-3 -0.73
-30 0.16
-4 -0.87
-41 0.37
-42 0.4
-45 0.15
-5 -0.62
-52 0.15
-53 0.27
-54 0.15
-55 0.15
-56 0.15
-6 -0.62
-7 -0.81
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 8 donor
-1 9 acceptor
-4 4 5 6 17 cation
-5 8 20 25 26 27 rings
-6 10 11 12 13 14 15 rings
-6 5 6 17 19 21 22 rings
-6 9 25 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02F859B900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.6197
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.085
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10939801 23 18335972126768050474
-1100329 8 18338232799018642011
-11513181 2 17554594102909338806
-11578080 2 17315900076090259415
-12553582 1 18267891469454204748
-12788726 201 18411145714661870140
-12838863 1 18338781373537877263
-13122387 1 17256247047112869280
-13140716 1 18195256735259785025
-13402501 40 18410855460328751910
-14251757 5 18264224650411115780
-144659 178 18265346002026953636
-14725015 67 18410003364877381009
-15403338 16 17386828556900401282
-15927050 60 17836369246162611885
-15961568 22 18340482262286112014
-15968369 153 18129085755111229974
-16112460 7 18199203930074172801
-16664035 1 18412258454604977209
-17974551 9 17752485631694983274
-19319366 153 17749102336064176642
-19930381 70 18410293588670435205
-20764821 26 17976547104700091876
-20905425 154 18055638317338389668
-22113638 7 18341043129121950462
-23558518 356 17978520732282780917
-23559900 14 18267859673906316665
-238918 7 18200301118799607874
-3027735 51 18339077069288260033
-3298306 158 18409443726638826061
-392239 28 18049162168134141834
-463206 1 18412541042082952679
-5171179 24 17768533790235161470
-57527585 103 17679617500076528529
-6004065 56 18270387408394044543
-6433294 58 17834398204018333952
-653340 110 17980193094211624800
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.52
-8.84
-7.12
-1.22
-1.6
-3.08
-0.08
--0.96
-0.14
--2.29
--1.23
--0.39
--0.63
-0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1234.131
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995736.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995736.sdf
deleted file mode 100644
index ec04881f76d829e082d345227f384e6e51d52eb1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995736.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-49830558
-  -OEChem-10062121543D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    5.7288   -1.3170    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5578   -2.0813    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9487   -0.4655   -0.0455 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -8.4720    0.2570    0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9822    2.0400   -0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5131   -0.1109    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2217   -0.4797    0.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.0172   -1.4329   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9869    0.4248    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5150   -1.7108   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6035   -0.1659   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6885   -1.0797   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1570    1.0511    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8806    0.4408   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3272   -0.7764   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7956    1.3544    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5273    0.7545   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3528    2.0017   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6597    0.6484   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0073    0.2533    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3210    3.0040   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9964    1.2425   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6572    2.5930   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3705   -1.1474    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2131   -2.6597    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7267   -2.6382    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1887   -1.0524    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6129   -2.3472   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2707   -0.9436   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7538    0.8174    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1398    1.2607   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1557   -1.9607   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2970   -2.5382    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2563   -0.3910    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5486    0.8760    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9913   -2.0411   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8344    1.7932    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6306   -1.5019   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4798    2.3064    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4211    2.8773   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0551    4.0515   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0555    0.9986   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4455    3.3401   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8582   -3.2462   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8382   -3.1052    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1315   -3.6505    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0950   -2.0385    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1147   -2.1772   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 34  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830558
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-9
-15
-12
-5
-3
-23
-20
-14
-19
-18
-22
-8
-11
-4
-10
-21
-2
-17
-6
-16
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.43
-10 0.37
-11 0.1
-12 -0.15
-13 -0.15
-14 0.05
-15 -0.15
-16 -0.15
-17 0.13
-18 -0.15
-19 0.23
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.63
-25 0.28
-3 -0.84
-34 0.36
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.99
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-7 0.27
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-3 5 6 17 cation
-5 3 7 8 9 10 rings
-5 5 6 17 18 19 rings
-6 11 12 13 14 15 16 rings
-6 18 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.4842
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12463565175508871766
-10299344 5 18413673508430437526
-10411042 1 18265332816777579978
-10595046 47 18341614879722415001
-11719270 70 17704357671511775191
-12107183 9 18125447414429965097
-12166972 35 18335142016141580373
-12236239 1 18343022224788694769
-12788726 201 17489039222638320617
-13073987 5 18342175578780741961
-13167372 99 18343306955424852329
-13248334 5 18337390561129677796
-13383668 362 18057306483364604906
-13533116 47 18411418440384017008
-13673619 4 18040715831842284756
-13685833 64 18408603639367401186
-13782708 43 17821440249057820539
-13785724 45 17983868778389441102
-14251764 18 18272932730462262318
-14341114 176 18335704965973039101
-14347424 109 18343581858621402800
-15183329 4 18059866090562393133
-15250474 111 18058155292834211223
-1577012 14 18201440328804384549
-17844677 252 18409172095316188061
-19427546 62 18046346607209241732
-20028762 73 18343301440476211446
-20642791 105 17986957358038782657
-20645477 70 18334008411199928392
-20771845 171 17894355510755285108
-21065198 48 18343026596427514609
-21130935 74 18341049730935525563
-21150785 3 11602825705398589995
-21267235 1 18411140195623580990
-21315763 28 18411138039797742841
-21344244 78 18201427070283066712
-21365058 113 17022910055324149493
-21781055 127 16773257118459138698
-21792934 111 18201147785428323385
-23081809 10 18131068286149794525
-23522609 53 18057070058263438745
-23536379 177 18412265069202012561
-23559900 14 18263080075617263289
-23569943 247 18042401335723384147
-25242607 90 18269542868102195730
-255183 451 18338805520745355340
-3004659 81 18260264144644355986
-34797466 226 16298391292149116508
-397830 11 12607111985356815863
-4073 2 18043815500870473795
-46194498 28 17386002922926754716
-465052 167 18342177761140593022
-5104073 3 18202007646133021425
-5372103 7 15865504812163427766
-54039377 194 18337112255712153406
-57527295 17 17242166852090997728
-70251023 43 18260828143107958904
-9962374 69 18340477946023477078
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-21.67
-2.87
-0.71
-18.72
-0.06
-0.01
--13.01
--2.2
--6.71
-0.07
-0.41
--0.04
--1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1103.74
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995740.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995740.sdf
deleted file mode 100644
index 713f4684b32481fb33579276d8f132c3097191d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995740.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-10317442
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.7872    3.6734   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5479   -2.5743   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5230   -0.9137    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2048   -2.3200    0.2701 O   0  5  0  0  0  0  0  0  0  0  0  0
-    7.4602   -0.1635   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1214   -0.5736    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9674    1.7970   -0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7280   -1.1697    0.1125 N   0  3  0  0  0  0  0  0  0  0  0  0
-    0.1742    0.4465    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4320    1.8027   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5150   -0.6215    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2493    0.9181    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3603    0.4661   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1810    0.0310    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6691    2.6925   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7616    2.4497   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6102    0.4415    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9904    2.2588   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1052   -1.8985    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7594    0.2618   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3187   -1.0019    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4856   -2.0907    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9325   -0.8509   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6024    1.2740    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2455   -1.3104   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9153    0.8146    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2369   -0.4776    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4776   -3.3615   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7019   -1.4898    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3616   -1.0256    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5217    3.7587   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7744    3.0017   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7493    2.4397   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4703   -2.7726    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4076    1.1268   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1541   -1.4617   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8654   -3.0990    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3931    2.2766    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6769    1.4713    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0683   -0.2032    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7048   -3.5433   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0713   -2.9334   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8965   -4.3383   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 39  1  0  0  0  0
- 28 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  CHG  2   4  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10317442
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 0.09
-11 0.1
-13 0.12
-14 -0.15
-15 -0.15
-16 0.54
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.13
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.08
-26 -0.15
-27 0.08
-28 0.28
-29 0.4
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.52
-40 0.45
-5 -0.52
-6 -0.6
-7 -0.55
-8 0.91
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-6 11 13 19 20 21 22 rings
-6 17 23 24 25 26 27 rings
-6 9 10 12 14 15 18 rings
-7 6 7 9 10 11 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-009D6E8200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-130.367
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.065
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18411141328920012211
-10411042 1 18408323263580974148
-10595046 47 18268713999279248253
-10622 236 17770765012934528231
-11456790 92 17846232072818854715
-11524674 6 16845569812343610791
-11578080 2 17058347406083594506
-117089 54 18119535585933407411
-12107183 9 18340778023041714729
-12166972 35 17748831800221768132
-12236239 1 18273217508290195601
-12422481 6 17418376891438703799
-12516196 113 18409449159514037824
-12596602 18 17775284980269955856
-12623949 98 17773605914778293742
-13248334 5 18192433189627536004
-13533116 47 18340488970998895153
-13685833 64 18335141981480518496
-13690498 29 18040991809250709853
-13862211 1 18335422340187608312
-14068700 675 18412827979963035032
-14117953 113 18342738486506690167
-14556957 393 16298965146876978966
-14849402 71 18270402810395714400
-15250474 111 18198900491204175567
-15361156 5 18113627798023582893
-15728490 51 18341891914161396894
-15927050 60 17908987956867226436
-16087824 20 18191867817755716989
-16110190 28 18343865524247634295
-17492 89 18122624127127801003
-17780758 139 18060138717948490561
-17857418 61 18411699911381972535
-18608769 82 18341608209991106226
-18681886 176 18341325673577354906
-20028762 73 18341892995976918430
-21049683 271 18333739035421190164
-21267235 1 18410297974079990276
-21774942 28 11747205849833239670
-22950370 63 18410856559988085609
-23522609 53 18120970310572543884
-23559900 14 18263360442260497905
-249057 3 18410011010346442229
-25147074 1 18337690649429168853
-3004659 81 18040714774863844993
-335352 9 18410008811507725365
-397830 11 16772936147005671170
-4015057 19 18187931750193823825
-4058900 60 11239997884470670908
-4073 2 18115030839089767675
-4093350 32 16702022011671640848
-4461854 278 18131079263253929575
-46194498 28 17240483658154134220
-463206 1 18336267950281177379
-465052 167 18413112770421856852
-5104073 3 18059020609175685217
-559249 180 18411138018423133169
-6058803 2 18054520368519129853
-6691757 9 17489875917592566651
-67856867 119 18341613775915787553
-7970288 3 18410289177581429342
-999808 66 17968109637922701963
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-531.94
-18.65
-3.35
-0.73
-4.51
-0.33
--0.02
--13.54
-1.96
--0.36
--0.82
--0.5
--0.11
--1.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1188.173
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995765.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995765.sdf
deleted file mode 100644
index e7d653ad96d46c547e0be465afc79a41d1ad791b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995765.sdf
+++ /dev/null
@@ -1,195 +0,0 @@
-459567
-  -OEChem-10062121543D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-   -3.6000   -1.4606    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5555    0.0331   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2962   -1.1063    0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0948    2.4258   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5610    0.9630    0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4122    1.1263   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8531   -0.0507   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6863    0.7133   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6289   -0.7515    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4842   -1.1855   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8692   -1.2825   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9055    0.8335    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6009   -0.2580    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8723   -2.0143    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5919    1.2949   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9298   -1.9843   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8235    3.1246   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1257    2.6781   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3782   -2.1523   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4295    1.6595    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6813   -0.3116    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  8  2  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-459567
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.16
-13 -0.15
-14 0.37
-15 0.15
-16 0.15
-17 0.4
-18 0.4
-19 0.15
-2 -0.22
-20 0.15
-21 0.15
-3 -0.41
-4 -0.9
-5 -0.62
-6 0.2
-7 0.41
-8 -0.14
-9 0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 2 3 6 8 9 rings
-6 5 7 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0007032F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.4878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.52
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18341044138534626056
-10857977 72 18336823177777548193
-12032990 46 18336551602827289195
-12932764 1 18114748105560869354
-13296908 3 18410575080405249279
-14144814 61 18412543180660115802
-14252887 29 18339091496162483459
-14325111 11 18413106152077661544
-15219456 202 18343580733249955952
-15309172 13 17131834261214053206
-15501101 241 18200032970425577617
-16945 1 18265050241155189396
-17844478 74 18412267233074141481
-18175812 5 18342174462099190437
-18380122 1 18341889714462901532
-19049666 15 18125721180114003934
-19973954 147 18411981321665512172
-200 152 17560506353214731861
-20201158 50 18271805679314416734
-20279233 1 18412540985689143382
-20281407 28 18410581681775258051
-20645477 70 17916579839105289031
-20871998 184 18343303660841726791
-20871998 22 18337399343619769251
-21501502 16 18411422765436988056
-23402539 116 18335689576815242630
-23559900 14 18266735784529224702
-2748010 2 18340764862332939485
-57812782 119 18412820270443490618
-6333449 129 18410570648283726093
-7364860 26 18193843866865634020
-81228 2 18187933833158081361
-8809292 202 18337678499098018218
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-241.74
-5.87
-1.75
-0.71
-0.56
-0.49
--0.01
--1.39
-0.56
--0.68
--0.17
-0.14
-0.03
-0.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-520.362
-
-> <PUBCHEM_SHAPE_VOLUME>
-132
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995811.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995811.sdf
deleted file mode 100644
index b33410517cb7d9f94d20b2c0405973c17404ccd6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995811.sdf
+++ /dev/null
@@ -1,498 +0,0 @@
-49830458
-  -OEChem-10062121543D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -2.2798    1.5842   -1.0444 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9240    3.5007    1.1178 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2175   -1.0023   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1137   -0.4557    0.9971 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3686   -4.1430   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2161   -3.1007   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8875   -0.7562   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8002   -2.2807   -0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7318   -1.4184    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0557   -2.4173   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0566   -3.8007   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3387   -2.5035    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1613   -1.7477    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4138   -2.0525   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5947   -1.8392    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1055   -4.5730   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3091   -3.8920    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8626    0.6372    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7727   -0.6739    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2353    1.6931    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2203   -0.3050   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2990    1.4764   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5154    2.8863    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4164    1.1614   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6428    2.4528   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8589    3.8627   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9229    3.6460   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4209    2.0455   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5997    1.6531    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7875    3.0286    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6085    3.4211   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7917    3.9126    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1661   -0.6660    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0802   -5.6513   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2255   -4.4770    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7650    0.2214    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2677    1.0697    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1037   -0.0095    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7520   -5.0697   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1629   -0.0609   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8723    0.5541   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6831    3.0671    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4718    2.2846   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2980    4.7916   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1906    4.4063   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3857    0.9813    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8331    4.1090   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9382    4.9835    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
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- 15 19  2  0  0  0  0
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- 24 29  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
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- 26 44  1  0  0  0  0
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- 28 31  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 47  1  0  0  0  0
- 32 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830458
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-141
-167
-46
-76
-162
-185
-124
-117
-146
-107
-188
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-131
-171
-80
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-88
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-18
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-83
-155
-190
-25
-166
-163
-194
-86
-153
-20
-110
-174
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-52
-63
-178
-193
-57
-95
-148
-12
-32
-129
-200
-89
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-182
-196
-90
-27
-59
-186
-170
-138
-169
-70
-165
-35
-104
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-105
-140
-183
-28
-173
-98
-161
-30
-136
-158
-106
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-139
-168
-69
-66
-99
-160
-150
-15
-145
-121
-101
-48
-100
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-147
-159
-58
-152
-130
-53
-103
-154
-61
-102
-120
-195
-189
-199
-60
-14
-176
-144
-134
-97
-77
-126
-24
-16
-115
-26
-111
-37
-184
-197
-34
-41
-31
-49
-73
-94
-9
-75
-65
-68
-128
-84
-23
-67
-191
-3
-64
-93
-39
-29
-5
-47
-44
-114
-175
-143
-11
-113
-125
-74
-71
-85
-43
-51
-17
-4
-79
-108
-177
-21
-72
-13
-50
-7
-78
-112
-33
-54
-6
-81
-42
-8
-119
-10
-40
-62
-2
-56
-91
-92
-55
-22
-38
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-11 -0.15
-12 0.05
-13 -0.15
-14 0.35
-15 0.17
-16 -0.15
-17 -0.15
-18 0.4
-19 -0.3
-2 -0.19
-20 -0.14
-21 0.54
-22 -0.15
-23 -0.15
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.57
-30 0.19
-31 -0.15
-32 -0.15
-33 0.15
-34 0.15
-35 0.15
-38 0.15
-39 0.27
-4 0.31
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 0.3
-6 -0.71
-7 -0.49
-8 -0.23
-9 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 5 donor
-1 7 donor
-5 4 8 9 15 19 rings
-5 5 6 10 11 14 rings
-6 10 11 12 13 16 17 rings
-6 20 22 23 25 26 27 rings
-6 24 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.9013
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18188779482243973300
-10670039 82 18192991750318468244
-10917259 128 18050555538359263624
-10917259 69 18410015464702678196
-11273773 38 18411136901046464320
-11410812 94 18048053032914919884
-11761917 142 18124586746751632544
-11828042 163 18341340977569216892
-12107183 9 18263344946741466762
-12655364 74 17250085839529530940
-13165053 182 18189597395184928789
-13885169 86 18339927013414761489
-13944108 23 18053667971359141040
-14251764 75 18410577266522640585
-14347329 18 18339355383543029170
-14790565 3 18410854352058247978
-14849402 71 18122060897236815978
-14932702 115 18059571429730370080
-15274700 147 17251763732917978916
-15320467 1 18122621918676016272
-15357212 105 18336000726137641916
-15400415 2 18339919316786219009
-15968369 153 17768515445801416866
-15980000 95 17835521901483179631
-16990350 14 18410851041213924314
-18393751 57 18334016090929053963
-19053607 189 18339068311755063560
-19302320 297 18264769848710684986
-19611394 137 17248931378053539707
-20691028 202 18341047432806288265
-21133410 127 18115027372962340556
-22033318 11 18041826360647173168
-23516275 100 17045407428976402753
-23569914 152 8790046134660015737
-245318 6 18114755900979792348
-3146121 3 18412825786310575057
-3146122 72 17537979396463306557
-3552219 110 17773885362936888539
-437795 96 17826501176722302997
-50080093 196 17750506463684142792
-5047190 36 18186810196483317900
-5047190 48 18408600349074487956
-5219985 13 18341890779456964207
-53794403 172 18267305339440617022
-550186 7 18129102397487055702
-550186 72 17906730658741450399
-57527585 21 18126827512108259582
-5776283 40 18265634104022164118
-5951187 136 18200323091466984806
-59584819 99 16613366937046815977
-6034566 193 18412554214599859273
-6036956 94 18336256921295590357
-6058803 2 18264746888091158682
-6176135 31 18338508634550877848
-6608658 132 17910663594901920030
-6673363 416 17327752098763179164
-7808743 9 18410848901924630362
-7970288 3 9692168606313636611
-9849439 229 18409170987103628623
-9982175 49 17387702845297552244
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-608.24
-17.59
-7.45
-0.99
-6.05
-1.51
--0.08
--25.3
--0.09
--3.07
-0.96
-0.97
--0.53
--2.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1363.104
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995813.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995813.sdf
deleted file mode 100644
index 44a0371160a01f3caea8b5e3ed75ba30662d8819..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995813.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-49830281
-  -OEChem-10052120443D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-   -2.4789   -0.8645    0.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1997    2.4948   -0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1985   -0.9003    0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4461   -2.9383    0.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1524   -0.5096   -1.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5454    1.6995   -0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5185    0.5862    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.5105    1.0615   -0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7369    1.0923    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8594    0.8100   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0583    0.8217    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0474    1.3524   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3251   -1.5992    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9100   -1.6493   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1210   -0.9233   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5167    0.3705    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9198   -3.0283    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2994   -3.6249    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7872    0.5979   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1470   -1.4402   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9454    1.3902    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6878    2.5534    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9461    2.6475    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6345    0.9761    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7323    0.5429   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6398    2.1737    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7677    0.6314    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9916   -0.2707   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8608    1.2492   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8780    1.2903    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2656   -0.2548    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0169    2.4485   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9807    1.0714   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3366   -1.3858    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2754    2.6579   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1529    2.8019   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8075   -3.6353   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3902   -4.7040    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2653   -2.3787   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0281   -0.6213   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9612    1.2905    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2894    3.3686    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5389    3.5473    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 35  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830281
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-99
-63
-70
-111
-14
-145
-131
-105
-49
-102
-140
-110
-19
-100
-147
-28
-116
-146
-11
-29
-55
-118
-62
-108
-58
-40
-91
-107
-97
-150
-149
-78
-9
-51
-104
-142
-25
-47
-89
-90
-24
-74
-127
-13
-94
-18
-84
-132
-125
-106
-136
-23
-26
-96
-144
-69
-50
-128
-52
-122
-123
-143
-3
-117
-103
-109
-41
-83
-44
-101
-120
-17
-124
-72
-2
-8
-67
-80
-121
-112
-148
-42
-126
-95
-20
-35
-153
-87
-129
-141
-130
-12
-43
-79
-135
-115
-54
-93
-53
-15
-138
-134
-151
-85
-133
-48
-139
-152
-73
-46
-92
-81
-114
-36
-82
-76
-86
-65
-60
-22
-98
-45
-4
-75
-68
-61
-32
-59
-77
-113
-57
-64
-66
-5
-6
-119
-7
-88
-30
-27
-71
-16
-137
-39
-37
-56
-10
-33
-34
-38
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.87
-13 0.72
-14 0.36
-15 -0.05
-17 -0.15
-18 0.16
-19 0.11
-2 -0.99
-20 -0.3
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.62
-34 0.4
-35 0.36
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-7 0.37
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 1 3 4 13 cation
-5 5 15 16 19 20 rings
-6 3 4 13 14 17 18 rings
-6 6 16 19 21 22 23 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.002
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18262535714065806980
-10366900 7 18261963925280784121
-10498660 4 18334008402309365653
-10608611 8 18126573551140042898
-10670039 82 17687195600941801308
-11370993 70 18409442600576919164
-11725454 13 17894629227986928443
-12403259 415 18335710442098442027
-12633257 1 18410565193796716080
-12730499 353 18336551525855332195
-12769317 202 18339354150444465297
-12788726 201 17908120420085448459
-13034934 17 18260558839899636755
-13140716 1 18410012147790141498
-13402501 40 18409450284373846404
-13583140 156 16081632483038286245
-14468879 13 17968093080443869641
-14528608 73 18340199709873704669
-14848178 96 18412543219093509193
-18186145 218 18342176639579063522
-18219364 16 18338249209904109651
-19930381 70 18338232666144097105
-21033648 29 18187640284822801037
-21279426 13 18199484298024896060
-21524375 3 18408606928938277819
-21591340 35 15079262407060636981
-22122407 14 17840328639923090105
-221357 26 18199189498941450676
-22182937 141 18269280221306399627
-23227448 37 18339642355750895631
-23536364 44 17619929261675314566
-23558518 356 18118967138030846130
-23559900 14 16879639168057084459
-238 59 18121756375601900975
-23845131 108 18335146375918384715
-25 1 18340774740926882394
-3187 122 17755865573256584123
-341906 21 16443344222402522821
-3524813 1 18335704892789874620
-4371632 12 16268812367556432320
-469060 322 17241317105754622687
-474 4 18342734100833273513
-574716 61 17774708814797447861
-633830 44 18201723912214392013
-6442390 28 18335707164928158059
-7808743 9 18116160054985870692
-81228 2 17975136757567846955
-84936 182 18193831544503604707
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-9.71
-3.71
-1.18
-4.13
-2.24
--0.15
--7.41
--1.41
--1.68
-0.66
-0.66
--0.42
-1.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-973.924
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995832.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995832.sdf
deleted file mode 100644
index 03c9c656f5093dc4cf3356b030ebb416b193e435..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995832.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-49830610
-  -OEChem-10052120443D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-   -0.4819   -2.3750    1.8785 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3724   -4.7289   -1.0665 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4255   -0.6946    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3832   -0.7121    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0569    1.8529   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5918    1.0396   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8400    1.1837   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7664   -1.1385    0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8643    2.5933   -2.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1810    1.5559    0.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6799    1.2525    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2331    1.1349    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7116    0.6682    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0359    2.7245    1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7528    0.4735    2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3978    0.4868   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8683    1.8777   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5299   -0.8549   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3018    1.2296   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3741    0.0228    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5246   -1.8536   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4362    1.9262   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0893    2.3312   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6916    0.3498    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6911    2.5961   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0288   -2.5895    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0418   -2.0892   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3425    2.5440    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9500   -3.5606    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9372   -3.0602   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4331   -3.7959   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6890   -0.3901    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5340    1.5319    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9784    0.0775    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7212    0.7175    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7215    1.2217   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3048    3.1864    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0202    2.8058    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0704    3.3213    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7638    0.5047    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0703    0.8992    3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4799   -0.5791    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8273    2.3749   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1083   -1.0052   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3552    1.9508   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4646    3.1284   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6823    3.1694   -3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4202   -1.5343   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7609    3.5447    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3363   -4.1333    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3122   -3.2451   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6536    0.3090    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3020    0.0072    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1598   -1.3129    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 44  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 17  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 24  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 45  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830610
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-63
-89
-39
-32
-50
-20
-68
-15
-59
-17
-49
-57
-84
-52
-9
-40
-82
-43
-83
-77
-66
-69
-46
-72
-88
-4
-51
-34
-5
-76
-80
-25
-28
-16
-41
-65
-22
-3
-44
-85
-64
-37
-2
-73
-71
-87
-61
-11
-74
-79
-35
-70
-45
-78
-47
-42
-38
-19
-26
-30
-13
-10
-53
-33
-58
-12
-86
-75
-14
-60
-7
-18
-23
-27
-6
-21
-54
-48
-55
-24
-8
-29
-56
-31
-81
-36
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 -0.62
-12 0.37
-13 0.28
-16 -0.2
-17 0.72
-18 0.17
-19 0.36
-2 -0.19
-20 0.1
-21 0.05
-22 -0.15
-23 -0.18
-24 0.69
-25 0.16
-26 0.19
-27 -0.15
-28 0.02
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.19
-32 0.28
-4 -0.43
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.87
-50 0.15
-51 0.15
-6 0.33
-7 -0.62
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 3 donor
-1 5 donor
-1 7 acceptor
-3 11 14 15 hydrophobe
-3 6 8 20 cation
-4 5 7 9 17 cation
-5 6 8 16 18 20 rings
-6 21 26 27 29 30 31 rings
-6 6 10 20 23 24 28 rings
-6 7 9 17 19 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.2603
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11552529 35 17692225845132027184
-11582403 64 16988554719192346404
-11607047 141 16914008841180370707
-12422481 6 18262788571701869560
-12553582 1 17605254342278308608
-12633257 1 17531529879204832979
-12741549 16 16909168635431950163
-12788726 201 17472710598407610694
-12839892 36 18337397161939880723
-12925494 130 18125717886064752673
-13004483 165 16978691236771457486
-13140716 1 17980216497953001641
-13402501 40 18338799997338791206
-13540713 4 18191591852994258157
-13692114 37 18269280221919147491
-14739800 52 17416980443527087849
-14840074 17 18113609123616484620
-150020 26 17759205563776014498
-15064986 96 18267852896426500146
-15420108 30 18270669892535452847
-15775530 1 17540514839209008756
-16110190 28 18115019827363650704
-16994733 274 15913336801443552161
-17913733 40 18202570562106414843
-1813 80 16950280702661181348
-1979834 28 18409736153069984753
-20505436 4 17319038399645115284
-20554085 129 18059585719081171305
-21033648 29 18058723736735774810
-22149856 69 18126034692364801171
-22182313 1 17898003526135764029
-23419403 2 17905038162448106533
-23559900 14 18117856412817765103
-23598288 3 17469619858400028710
-23728640 28 18124024904445527138
-27425 322 16557031641227850026
-3411729 13 18340768122571793897
-3493558 16 17627514834912127176
-5104073 3 18196954179951015169
-5171179 24 17690826879156246765
-5265222 85 18340214102388631108
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.37
-11.49
-4.75
-2.32
-2.62
-5.19
--0.27
--6.73
-10.68
--2.77
--1.97
--1.57
--0.83
-1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1320.141
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995916.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995916.sdf
deleted file mode 100644
index 408028b1942fd3c81e998bb52a077fb6f9984066..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995916.sdf
+++ /dev/null
@@ -1,227 +0,0 @@
-18870913
-  -OEChem-10052120443D
-
- 26 27  0     0  0  0  0  0  0999 V2000
-    4.0819    0.9543   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2674    1.6668   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0757    1.7099   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5222   -1.2438    0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4224    0.4347   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8055    0.0525   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7764    0.4166   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6907   -0.4160    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1924   -1.2211   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7624    0.9546    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1675    0.1066    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5361   -1.5923   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1060    0.5833    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4929   -0.6902    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8873   -1.7159    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6978   -1.4832    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7754    2.5329   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4726   -1.9430   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4913    1.9512    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8382   -2.5829   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8511    1.2847    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5391   -0.9792    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7938   -1.9430    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3129   -1.6696   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8895   -2.7465    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4686   -1.0788    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  5  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18870913
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-7
-4
-2
-6
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 -0.15
-11 0.71
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.3
-16 0.15
-17 0.27
-18 0.15
-19 0.15
-2 0.3
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-3 -0.71
-4 -0.73
-5 0.23
-6 0.05
-7 -0.24
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-5 2 3 5 7 8 rings
-6 6 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-011FF28100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-26.6735
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18343298180479475951
-10465860 250 17418373584355823457
-10616163 171 18198345245778751815
-11046707 91 18411417289095190370
-11543360 7 14201409303950029058
-11769659 78 18341327868147231238
-12032990 46 18335140886158226352
-12251169 10 18342741840438239269
-12555020 224 18410281524429736735
-13167823 11 18411418414503521306
-13288520 33 18411139100143143990
-13675066 3 18261114084138565617
-13690532 89 18410011039830698203
-13760787 5 18113343011130870533
-14144814 61 18412265051541881009
-14965852 173 18341893039031352183
-15196674 1 18410855468755253507
-15242433 33 18409169930493993086
-15375462 189 18260544502565657554
-15442244 35 18411703179330222145
-15536298 74 18413669132243540584
-17804303 29 18273217499547039697
-17834072 33 18411421743493299508
-1813 80 17895204251082817462
-18186145 218 16226051106342883428
-19141452 34 18342175548995136423
-19422 9 18410014350949712156
-200 152 18201993370331473175
-20279233 1 15913335706100296917
-20281475 54 18409447015929627310
-20645477 70 18408040697956636566
-21267235 1 18410301293420245347
-21501925 9 18340481261468788360
-221490 88 18117284867748886099
-22485316 2 18410572898598656252
-2255824 54 18188775079690861268
-22646028 1 18413387648492421795
-22646028 28 18409728460873527042
-22854114 59 11743840261350475362
-23402539 116 17917705791416791541
-23463225 33 18411420617715917943
-23559900 14 18272927237231012440
-42 15 18413390925378369403
-4214541 1 18412263900227161425
-5104073 3 18342177777787543867
-559249 180 18337104545470084987
-573450 72 18272930505653469915
-633830 44 17167865257224558820
-7364860 26 18126284383297007136
-77779 3 18411983580533141960
-83771 10 18335419054152595908
-9981440 41 17256523548623901785
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-287.88
-9.54
-1.69
-0.67
-4.04
-0.13
--0.01
-3.74
--0.95
-0.46
-0.09
--0.15
-0.02
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-619.773
-
-> <PUBCHEM_SHAPE_VOLUME>
-159.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1995927.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1995927.sdf
deleted file mode 100644
index 3466868f7d26ff1b6f246f03a555776fa2d30a67..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1995927.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-49830955
-  -OEChem-10062121543D
-
- 36 37  0     0  0  0  0  0  0999 V2000
-   -4.4280    1.9706   -0.1795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3118   -1.0352   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7858   -1.4942   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9689    1.2773    0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4225   -1.3354   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6052    1.4358   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6115   -0.7093   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7016    0.6566    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6857   -0.5742   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5931    0.8291   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9439   -1.1686   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7635   -2.9225   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1350    2.6960    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7621    1.5861   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1075   -0.4019   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0164    0.9814   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1787   -3.4675   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6080    3.0468    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9322   -1.3708    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5909   -1.0571    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7370    0.7344   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0213   -2.2542   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2585   -3.2709   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2169   -3.3207    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6186    3.1130    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7083    3.1596   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6880    2.6723   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7518   -3.0980   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7079   -3.1667    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1674   -4.5611   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0650    2.6080    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1547    2.6736   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7401    4.1322    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9127   -1.8046    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0721   -0.4828    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3318   -2.1129    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  2  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830955
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.18
-10 0.31
-11 -0.15
-12 0.37
-13 0.37
-14 -0.15
-15 0.08
-16 0.18
-19 0.28
-2 -0.36
-20 0.4
-21 0.4
-22 0.15
-27 0.15
-3 -0.87
-4 -0.87
-5 -0.62
-6 -0.62
-7 0.41
-8 0.41
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-3 3 5 7 cation
-3 4 6 8 cation
-6 5 6 7 8 9 10 rings
-6 9 10 11 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.8909
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.611
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18409444774199792045
-10967382 1 18338796831018965829
-1100329 8 17909271278020874760
-11405975 8 18339645529942769489
-12390115 104 18199205012727794745
-12507560 40 18408325484532188149
-12592029 89 18339361976307402176
-12839892 36 18194945560668625394
-12916754 54 18410857629693522211
-13140716 1 18339088073331738361
-13540713 4 18260544507461946325
-138480 1 18267020566604035198
-13955234 65 18412265068927764842
-14790565 3 17906178699756993481
-15042514 8 17402047799863679570
-15196674 1 18410573972862719701
-15442244 35 18268430139835805729
-15536298 74 18413106151872011212
-15927050 60 18196933499731333846
-16945 1 18196925785289100813
-17492 89 18410292506318298771
-17804303 29 18265338300480574631
-18186145 218 17676485000054934615
-18785283 64 18334856147818812504
-19591789 44 17401770116941787795
-20286276 3 18409736127616704891
-20510252 161 18342179998913772545
-20600515 1 17697038037974537536
-20645477 70 18337379492297037471
-21065198 57 18338234860755905377
-21267235 1 18410864264843150414
-21501502 16 18341892974480294213
-21618674 54 18410570708455752061
-221490 88 18408890602784866915
-23366157 5 18187083940908174188
-23559900 14 18339353046664315546
-23566358 27 18412542137125851782
-2748010 2 18409442562328239709
-3071541 12 18411136909888989116
-3091708 16 9433570631825409650
-314173 41 18123191199622072598
-335352 9 18122624955686724285
-43471831 8 18266454489777252848
-458136 41 18339367486544863744
-474229 33 18120372317842784464
-5104073 3 18408043992270140081
-59755656 215 18409451423014660980
-6138700 20 18411423896068298636
-7364860 26 18412261727569535726
-8809292 202 18189904119435172507
-9709674 26 18407760339444569659
-9981440 41 18193832863438600864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-367.09
-9.57
-3.78
-0.67
-3.02
-0.47
-0.05
-0.06
-0.93
--6.22
-0.16
-0.29
-0.06
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-762.603
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996048.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996048.sdf
deleted file mode 100644
index eceb9419c689a8e2dd81e060ce5aa9c4f2962dfa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996048.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-49830754
-  -OEChem-10062121543D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-   -0.2239    3.8753   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7618    1.1173   -0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9775   -1.7129    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9347    4.6484   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0342   -3.7923    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0658   -0.1615    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6142    1.1594   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1947   -0.1812    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4538   -0.4037    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0865   -0.9963    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4849    2.2547   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5971   -0.5203    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3366    0.6821   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8573    1.9901   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3809   -1.9879    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0263   -1.7165   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5237    0.3478    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9946    3.6208   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6074   -3.4940    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3085   -1.1766    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3820   -2.0447   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8794    0.0197    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7581   -1.5275    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0929   -2.0780    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3556    1.9344   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4150    0.5512    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6119    2.7687   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3136   -2.4788    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8497   -1.5507    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8608   -1.5602   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3271   -2.4081   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2217    1.2809    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1413   -3.9537   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1445   -3.9440    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7042   -2.9796   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5914    0.7018    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0202   -2.1299   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0057   -2.0949    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3825   -0.6281   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6172    5.6125   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9397    4.5313   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1686   -4.8015    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4678   -3.4079   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 40  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 42  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830754
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-13
-12
-6
-8
-2
-9
-5
-11
-4
-10
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.15
-11 0.09
-12 0.05
-13 -0.15
-14 -0.15
-15 0.37
-16 -0.15
-17 -0.15
-18 0.54
-19 0.27
-2 0.03
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.14
-24 0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.4
-3 -0.87
-31 0.15
-32 0.15
-35 0.15
-36 0.15
-4 -0.8
-40 0.37
-41 0.37
-42 0.36
-43 0.36
-5 -0.99
-7 -0.15
-8 -0.2
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 cation
-1 5 donor
-5 2 6 7 8 10 rings
-6 12 16 17 20 21 22 rings
-6 6 7 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.9601
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.914
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266459807411469640
-10411042 1 18338234860735209098
-10595046 47 18126566958718541455
-10622 236 17843942953323275711
-10693767 8 18201733894119309022
-11265709 11 18338237051231794650
-12107183 9 18198070188199969761
-12236239 1 17988368195292852663
-12293681 160 17339582791447872472
-12403259 226 18335416864020358293
-12516196 113 18409729535000771810
-12553582 1 18263913354838834434
-12730499 353 18047199827983859097
-12788726 201 18120394068195689374
-13009979 54 18059867125042629873
-13140716 1 18197497325103768016
-13533116 47 18337673126531813283
-13540713 4 18193818389668156240
-13785724 45 18270127811638393942
-138480 1 18410574007053834868
-13911852 28 18338515235862902750
-13955234 65 18196373838667501873
-14739800 52 17345186894950669241
-14790565 3 17904769130388206524
-14866123 147 17835238948139939609
-15042514 8 18051132497592923256
-15250474 111 17985537004085879087
-15442244 35 18412830187713095625
-16087824 20 17833269723564757157
-16992752 21 18267314140947393494
-17492 89 18339080518548172219
-1813 80 18271255927890578374
-18335252 114 18337378380622980221
-19427546 20 17974858264120735998
-20645477 70 18334571382269762963
-20832881 197 18334016055967590899
-21033648 29 17169530004672603813
-21049683 271 18335428993350698860
-21065198 57 18337955718221067891
-21267235 1 18411424981651311923
-21344244 78 18271513273624924089
-21478907 32 18265895757355206642
-22033318 11 17983331221004822049
-221490 88 18191874628707821059
-2255824 54 18267586994969471316
-22950370 63 18410579444361339710
-23559900 14 18410288155611055339
-3004659 81 18040999497442986462
-3091708 16 9284132694837568728
-3103668 31 17972879151375369173
-3421961 26 18412260649306092626
-4409770 3 17830170199678914677
-46194498 28 17530964734554824574
-463206 1 18334297548019481218
-465052 167 18341899584113878735
-474 4 17976820114507810857
-5104073 3 18202291325013744803
-6058803 2 18129667546985386607
-6443956 14 18408886222012865366
-67856867 119 18126842927035599265
-70251023 43 18335140835083226258
-77188 2 18410573955656905580
-7970288 3 18337951173682354578
-8272917 22 18267588103071163733
-9709674 26 18264210386492870811
-9971528 1 18411695504265531090
-9981440 41 17473820005761239569
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.54
-12.3
-4.9
-0.66
-11.13
-3.19
-0
--14.21
--0.51
--8.71
-0.25
-0.26
--0.05
--0.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.52
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996066.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996066.sdf
deleted file mode 100644
index 909bcee9442b953109031b4ab828a085a925755a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996066.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-49830641
-  -OEChem-10062121543D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-   -0.6887    2.8004   -0.9237 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3423    1.3514    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4169    2.0407    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8724    0.4435    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6599    3.6709    0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3864   -4.5658   -0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1107    0.2155    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4014    0.6722    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1673    2.4147    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0242    1.3971   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7971   -1.1309   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4541   -0.2555    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1454    0.8419   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8571   -2.0405   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1628   -1.6127    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2864    0.0009   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2455    2.0889   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5377    0.5713    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1449   -1.3866   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6476   -0.2457    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2546   -2.2038    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5061   -1.6333    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5974   -3.4346   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7848   -1.4636   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4719    0.0670    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9780   -2.3317    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1120    2.6159   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2653    4.4686    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6731    3.8899    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6852    1.6475    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1808   -1.8547   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6214    0.1980    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1448   -3.2842    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3700   -2.2695    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 10  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 23  3  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830641
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-10
-4
-7
-9
-3
-6
-11
-2
-5
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 0.3
-11 -0.15
-12 -0.15
-13 0.17
-14 0.07
-15 -0.15
-16 0.05
-17 -0.11
-18 -0.15
-19 -0.15
-2 0.38
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.48
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.4
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.88
-6 -0.56
-7 -0.15
-8 0.23
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 donor
-1 6 acceptor
-4 2 3 5 9 cation
-5 1 4 10 13 17 rings
-5 2 3 7 8 9 rings
-6 16 18 19 20 21 22 rings
-6 7 8 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.3913
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.629
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18122345941531413223
-108634 29 17822300135775513699
-114674 6 18334296461223554162
-11552529 35 18059571442931353319
-11963148 33 18335132090599195178
-12107183 9 17983026557315102233
-12506688 2 18341611469380887672
-12553582 1 18339912741101156878
-12596602 18 16917068918709142491
-12969540 37 18191866730605952622
-12990986 174 17903632986936448434
-13140716 1 18197489838948877472
-13150687 139 17898033432705216084
-13402501 40 18335422374099473602
-13533116 47 18271807964948973529
-1361 2 18266738172415496995
-138480 1 18411139104158497382
-14617045 38 18410302410206635999
-14790565 3 17615695462887416340
-14863182 85 18263087772172297108
-14866123 147 17116635441548052345
-15196674 1 18409448124389950635
-15250474 111 18200304563247504031
-15352361 1 18408886213639429227
-15422964 175 18267576915008359716
-15475509 84 18059867116907233745
-15927050 60 17764590211567232324
-17492 89 18265894644590171858
-17859628 70 18412268341202278890
-17909252 39 18055643815672962766
-1813 80 17312822706157964749
-19141452 34 18410857664290409929
-19930381 70 18409729517652143051
-20028762 73 18129094692368772854
-20645477 70 18334291010999167305
-20739085 24 18190459548458045892
-20775530 9 18193838145889990070
-21033650 10 16226600785190492485
-21065198 57 18411419505968611321
-21197605 99 18122912202836593939
-21267235 1 18410300211088077474
-21279426 13 18118678826046124533
-21285901 2 17894623782063173765
-21344244 181 17987259849202381382
-221490 88 18337952294820558868
-23379529 103 17838060299652458814
-23559900 14 18410285921974931641
-239999 70 18130234834555161966
-3117164 225 18198357152150529761
-314173 41 18340775853386404030
-33824 294 18410572937559304184
-3421961 26 18411699880779183368
-350125 39 18338796827431269960
-3737641 26 18269283374055345102
-3882209 13 17181051498889052843
-4214541 1 18410573981574291977
-463206 1 18337391655365059027
-5104073 3 18341043038928254944
-5309563 4 18411981334344549438
-6433294 58 18410575067568313875
-6443956 14 18409451392485867268
-6823239 73 18128827339381480062
-7399639 24 18337657715883596260
-9709674 26 18261958556566500115
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.27
-10.83
-4.38
-0.74
-10.47
-1.84
--0.06
-6.1
-1.88
--3.67
--0.65
-0.09
--0.15
-1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1008.909
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996111.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996111.sdf
deleted file mode 100644
index d08c6911cc6e2b1fc52c6a21d666e1a7234066fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996111.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-49830463
-  -OEChem-10062121543D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -0.7969    0.0496   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6064    0.6229    1.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0324   -0.0284    2.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2679    0.2434    2.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3170    2.2958   -1.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6648   -0.7319   -0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5239   -1.6657   -1.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5353    0.6056    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4961    0.1883    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8626   -0.0005    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9691    0.9838    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5022   -1.0923   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1604   -0.9234   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7298   -0.1027    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5547    0.9531   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4888   -0.3444    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8731    0.7377    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2134    0.5807    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2069   -1.8824   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3159    0.1583   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8470   -1.3684    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3463    2.6773   -2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0319    3.3754   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0194   -0.8464   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5503   -2.3732    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1367   -2.1121   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4810    1.2278    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9370    1.9075    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3831   -1.5099   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6320    1.4546    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9996    1.1536    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8135   -2.6073   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2314    1.1393   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4052   -1.5881    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5976   -0.3979   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6284    3.0917   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5623    1.8214   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1218    3.4352   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7913    4.1533   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0350    3.0459    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9534    3.7891   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4755   -0.6434   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6434   -3.3583    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6846   -2.8944   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  9  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830463
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-49
-30
-31
-28
-39
-46
-47
-8
-43
-14
-26
-40
-38
-48
-22
-29
-13
-17
-7
-5
-9
-2
-32
-33
-19
-24
-36
-20
-45
-18
-34
-6
-12
-27
-37
-44
-15
-23
-21
-42
-11
-4
-35
-50
-25
-41
-3
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.05
-11 0.4
-13 -0.15
-14 -0.14
-15 0.71
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.14
-2 0.31
-20 -0.15
-21 -0.15
-22 0.3
-23 0.3
-24 -0.15
-25 -0.15
-26 -0.15
-29 0.15
-3 -0.23
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.27
-4 -0.42
-42 0.15
-43 0.15
-44 0.15
-5 -0.66
-6 0.3
-7 -0.71
-8 -0.24
-9 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 6 donor
-1 7 acceptor
-5 2 3 4 8 9 rings
-5 6 7 12 16 19 rings
-6 10 12 13 16 17 18 rings
-6 14 20 21 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.802
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18040724636831164034
-11135609 12 18123469642874358731
-11763715 3 17916048869652797376
-11961588 58 11963663482926076571
-12293681 160 16588024597645751472
-12422481 6 13613975356955868540
-12596602 18 14476956822013207234
-12633257 1 15410613748437601327
-12788726 201 17023459729433730277
-12839892 36 13973964346219715901
-13103583 49 15769503118351700659
-13149001 5 17169560811802897105
-13544653 18 17917713526088272347
-13583140 156 17203320083457047273
-13782708 43 18341054008992250574
-13911987 19 16443356363990134459
-14178342 30 12966856788349698389
-14739800 52 9294752856339074799
-14910302 57 18266736892398730506
-15209294 21 10663824065951893299
-15849732 13 18264221223222860097
-16752209 62 17022899013137362232
-17357779 13 18114186319591506224
-17492 54 15430035461226230311
-17959699 21 13406796635892087142
-1813 80 18335978757100120823
-18222031 100 18335415794140490934
-19319366 153 16412929725012856616
-20261772 1 14836115568037990940
-20715895 44 13912866606466927943
-212916 134 11095883782583242541
-21304303 64 14634878509321863623
-22620623 9 18262513672362741701
-23379529 103 18046635782988844915
-23402539 116 17676776387731567122
-23559900 14 18131343116342665225
-2838139 119 12685084899732725230
-34797466 226 18263075668964934625
-46194498 28 17971744726153031263
-465052 167 16200147763739024511
-5104073 3 16558752269957968434
-6786 2 17189545165893760617
-6913067 236 18334848408061054386
-7970288 3 17270336279992340190
-999808 66 15553620487338300846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.31
-11.51
-2.53
-2.22
-2.09
-1.56
-0.16
--9.34
--3.75
--0.85
--1.55
--0.08
-0.57
-0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1101.613
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996155.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996155.sdf
deleted file mode 100644
index e398fcc8bb03f28b0270fa08fb0acfebafea2698..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996155.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-18458813
-  -OEChem-10062121543D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-   -1.5399    1.6164   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5370   -0.2617    0.6730 N   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1395    3.4217    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6260   -3.3161    0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2384   -0.0690   -0.7672 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.7185   -1.5063   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5088   -1.3147    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7866    0.2366   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2801    0.8701    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2901    1.9548   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8196    1.2317   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0891    1.6025   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3139    0.8387   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6765   -0.3245    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0784    3.0317    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1943    2.6950    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6155   -1.3651    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6341   -1.2532    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6032   -2.4514   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6703   -2.2462    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5961   -3.3909   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8966    0.6509   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3111   -1.6721   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9356   -2.2714   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5439   -0.9885    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5224   -2.1841    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1416   -0.4269   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5921    0.0629   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1167    1.2018    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6063    1.7230    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6772    0.6135    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7241    0.3989   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1658    1.5273   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1566    0.4600   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6067   -0.7883   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9122    0.0712    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9082    3.6305    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1577    3.0312    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6145   -0.4247    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3515   -2.5689   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1174   -2.2052    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5412   -4.2561   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 20  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18458813
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-67
-5
-3
-73
-99
-72
-35
-6
-10
-117
-52
-14
-101
-54
-74
-59
-69
-16
-30
-20
-89
-11
-102
-29
-83
-96
-95
-125
-18
-121
-25
-93
-53
-86
-12
-100
-97
-15
-50
-81
-22
-80
-61
-119
-8
-78
-45
-40
-43
-32
-85
-77
-49
-56
-51
-55
-1
-123
-26
-110
-107
-106
-98
-21
-41
-92
-84
-115
-38
-120
-126
-48
-76
-34
-66
-17
-37
-75
-116
-31
-39
-88
-87
-109
-44
-68
-111
-63
-46
-91
-113
-108
-105
-36
-33
-57
-60
-28
-27
-9
-103
-62
-19
-104
-79
-118
-64
-90
-112
-23
-4
-82
-13
-58
-70
-47
-94
-124
-122
-114
-71
-24
-42
-65
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-10 0.08
-11 -0.15
-12 -0.14
-13 0.14
-14 0.14
-15 0.16
-16 0.16
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.69
-20 0.16
-21 0.16
-3 -0.62
-32 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 0.21
-7 0.21
-8 0.28
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 3 acceptor
-1 4 acceptor
-4 2 5 6 7 rings
-6 3 10 11 12 15 16 rings
-6 4 17 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0119A8BD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.88
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18120945172069996061
-12035758 1 18267290118878438864
-12506688 2 18337105666197885125
-12553582 1 18339074870196036455
-12596599 1 18130241349762495971
-13140716 1 18192426587813454250
-13402501 40 18042131019171596755
-13533116 47 18412545436324937615
-14178342 30 18122333580995402216
-14251705 54 18337387124015864606
-14787075 74 18334860532732404678
-15635459 17 18260824899890899727
-17492 54 18113906017372495590
-20291156 8 18266460897362114871
-20645477 70 18263907956385924077
-21197605 99 17615695467630828515
-21421861 104 18265348217401993937
-21427221 339 17914920659353658089
-2255824 54 18193279808631347925
-238 59 18263359368518446427
-3323516 105 18334294313966018457
-3737641 26 18197790907535218278
-392239 28 18268690784959570856
-59682541 52 18049686786538162543
-6287921 2 18201431540779603059
-6443956 14 18409168783727500365
-7097593 13 18342746182845659633
-81228 2 17185004203960006636
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-7.22
-4.36
-1.19
-8.1
-0.16
-0.11
-1.96
-0.12
--2.9
-0.62
-0.36
-0.1
--0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-869.768
-
-> <PUBCHEM_SHAPE_VOLUME>
-230
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996208.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996208.sdf
deleted file mode 100644
index 952679d8789afa4af8e7ec03ef3aba7759d43c29..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996208.sdf
+++ /dev/null
@@ -1,482 +0,0 @@
-672301
-  -OEChem-10062121543D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    5.0048   -2.7698    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3800    0.4276   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0691   -0.7327    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8010   -0.1686   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0620    2.1205   -0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5909    3.8185    0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4549    0.4434   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8794    4.2737    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6950   -2.1048    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2885   -0.6138   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9039   -2.8283    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4126   -1.4181   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0507    0.2170   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3406    1.5536    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3091    2.4593    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1196    0.8091   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5720   -0.9553   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0110   -1.2021   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0097   -0.8247   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3920   -1.7798    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3133   -1.4004    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3491    0.7757    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8059   -0.1000    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3421   -2.6299   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8878   -2.1075    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6130    0.4269   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0805   -1.0037   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2020   -2.3968    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6624   -3.8824    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2876   -1.4284   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7209   -0.9787    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3338    1.8321    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9033   -1.2785   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3562   -1.5421   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2255   -0.6030   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1437   -2.2525   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8408    4.4850    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9990   -2.7900    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6464   -2.1163    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7021    1.8011    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8756    5.1070    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2081    4.5765   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5244    0.2179    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-672301
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-86
-121
-33
-88
-54
-104
-90
-196
-31
-79
-23
-164
-74
-175
-163
-45
-35
-198
-142
-140
-124
-95
-141
-113
-158
-83
-117
-105
-119
-61
-186
-157
-99
-204
-75
-57
-100
-53
-193
-136
-68
-72
-107
-150
-172
-130
-67
-91
-56
-122
-139
-89
-129
-180
-116
-71
-37
-28
-185
-36
-22
-64
-46
-165
-170
-118
-189
-178
-58
-182
-34
-147
-184
-12
-214
-149
-203
-97
-102
-161
-16
-25
-209
-135
-132
-114
-174
-197
-145
-14
-138
-50
-7
-177
-77
-20
-206
-73
-148
-126
-212
-167
-109
-125
-134
-176
-144
-93
-32
-60
-26
-52
-103
-194
-205
-11
-21
-62
-76
-87
-183
-200
-101
-9
-108
-162
-120
-85
-6
-123
-38
-27
-10
-192
-173
-19
-211
-112
-166
-191
-133
-208
-59
-169
-65
-216
-63
-159
-153
-202
-92
-41
-42
-55
-160
-47
-15
-43
-188
-30
-94
-155
-195
-84
-39
-40
-17
-5
-215
-187
-18
-106
-207
-49
-151
-201
-69
-190
-199
-154
-70
-8
-168
-171
-81
-3
-78
-143
-127
-48
-115
-51
-213
-66
-111
-137
-4
-128
-156
-13
-82
-131
-146
-96
-110
-80
-181
-44
-152
-24
-29
-2
-179
-98
-210
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.56
-10 0.37
-11 0.28
-12 0.28
-13 0.41
-14 -0.15
-15 0.41
-16 0.7
-17 0.28
-18 0.14
-19 0.17
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-3 -0.84
-32 0.15
-37 0.4
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.36
-42 0.36
-43 0.15
-5 -0.62
-6 -0.51
-7 -0.62
-8 -0.71
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-3 3 4 13 cation
-3 4 5 16 cation
-6 1 3 9 10 11 12 rings
-6 4 5 13 14 15 16 rings
-6 7 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000A422D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.5364
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-47.342
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17619610407355783024
-11265709 11 18340765940912991092
-11370993 144 18334579079499568689
-11405975 8 18341613754651505891
-12107183 9 18270687468047724945
-12553582 1 18340190909116826814
-12596602 18 17703506679276343811
-12633257 1 18201718457643278679
-12788726 201 18118679912171878794
-12892183 10 18192720158019261999
-13103583 49 18341623590142672019
-13402501 40 17821736022281860163
-13533116 47 18264770038301707791
-13540713 5 17845082064437633383
-13590594 115 18340488876398942320
-13673619 4 17967256373274491623
-13955234 65 18267303312654241176
-14251764 30 17676492726653906643
-14341114 176 18335710468242785761
-14420673 8 18262806164173523411
-14466204 15 18198627631878729529
-14739800 52 16915650600011698609
-14790565 3 17761492891090446012
-14950920 106 18268170784869306195
-15042514 8 17980480066609512540
-15475509 84 17917714556638435216
-15527383 91 18408606950750133271
-15537594 2 18411136931121863070
-15664445 248 18201732743126011262
-15842332 3 17629748222385663191
-15927050 60 17980764058737713286
-17492 89 18338236102270914667
-17818456 19 17632582638876641337
-17868525 174 18341327825509451097
-1813 80 18270972262575213094
-18785283 64 18117272764937494020
-20832881 197 18334575702990681499
-21049683 271 18188218688506228140
-21065198 57 18337110163761749949
-21065199 12 18262801908187311553
-22849341 161 18272379650101159096
-22950370 63 18334860489208147383
-23559900 14 18409160022347456129
-25147074 1 17774151461281047191
-3117164 225 18413109459598086075
-314194 84 18408599253810562470
-3421961 26 18410009961725504168
-458136 41 18120088652628341172
-5104073 3 18201725110884944355
-621550 5 17894909594450672404
-79837 15 17044854920251020720
-8863177 126 18115035211546297235
-9841814 1 18413388739719946828
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.7
-13.41
-3.79
-1.15
-9.69
-3.77
-0.06
--8.14
--3.64
--5.98
--1.17
-1.19
--0.41
--0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-910.06
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996234.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996234.sdf
deleted file mode 100644
index ea395e668cf8269f3b6469949ae377e17ecd47dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996234.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-11640390
-  -OEChem-10052120443D
-
- 55 60  0     0  0  0  0  0  0999 V2000
-    6.8562    3.1467    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5527   -1.0188   -0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4693    0.3087    0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8524   -3.3373   -1.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7117   -3.3738   -1.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0546    0.2186   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4736    3.0362    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8292    1.0312    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5427    2.3614    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1342    1.8731   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6058    0.1037    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9885    4.3844   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2995   -1.5629   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6541   -0.7253    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4760   -1.6241   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9489   -2.7795   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3074   -0.8596    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1008   -2.7456   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7455   -0.2618    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0519   -1.5840    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0634   -0.3700    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2566   -1.7083    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3154   -1.1068    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6420   -1.2163    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3213    0.0891    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6655   -0.6108    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3261    0.7492   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6776    2.0735   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9494    0.0661   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6482    2.7116   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9200    0.7043   -2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2692    2.0271   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7079    0.5070    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8854    2.3977    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5050    2.7148    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9661    1.5059   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2769    2.0561   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9352    4.3593   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5684    4.7279   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0874    5.1373    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3389    3.3405   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4586   -1.1825   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7980   -3.2526   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5358    0.3046   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8572   -2.0570    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0303   -3.0035   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5034   -4.2220   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4458   -2.2776    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8848   -1.7742    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6930   -0.6943    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2027    2.6220    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6885   -0.9652   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9201    3.7416   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4037    0.1715   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0249    2.5240   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 46  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 42  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11640390
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-6
-10
-7
-8
-5
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.66
-11 0.03
-13 -0.24
-14 0.17
-15 -0.18
-16 0.58
-17 0.05
-18 0.02
-19 -0.15
-2 0.33
-20 -0.15
-21 0.31
-22 -0.15
-24 -0.15
-25 0.31
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.62
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.4
-48 0.15
-49 0.15
-5 -0.85
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.62
-7 0.26
-8 0.16
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 1 donor
-1 5 donor
-1 6 acceptor
-3 2 3 11 cation
-3 4 5 16 cation
-4 7 8 9 10 rings
-5 2 3 11 13 14 rings
-6 17 19 20 21 22 23 rings
-6 2 4 13 15 16 18 rings
-6 27 28 29 30 31 32 rings
-6 6 21 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B19E4600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.6843
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.03
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 17988651744137387147
-10985338 1 18272649000391462550
-11720765 8 17902787457851795866
-12440610 7 18187374271491251607
-13911987 19 18058740246194824264
-14251764 30 10807940383525176137
-14556957 393 17346325864696473785
-14739800 52 17677319529428052321
-15082195 135 18130782348048494529
-15183329 4 17915172422189576919
-15238133 3 16298110886540153674
-15274700 147 16967740148082701469
-15324884 4 18045251372984069746
-15350500 55 18188486990960964940
-15530120 55 17917130746709111933
-15950262 2 17533221006105548496
-16989378 47 15554439730453331889
-19246450 95 12974698440469216301
-19304671 126 18336826373745270141
-20505436 4 13263839221039894282
-20715895 44 18113896078676436224
-21033648 29 17821737143209405331
-21223535 225 18049730620315384585
-21585481 104 18057879148935242437
-21968339 14 18201996625605687688
-22033318 11 12685648842271596239
-23522609 53 17059796446297044017
-23559900 14 17750250126818790594
-23929065 36 17387137666519335115
-24893989 43 13683719681909287589
-25269216 80 15123515860530282077
-27425 322 18260820522987149743
-2748736 6 17967802873598510709
-2838139 119 18263360463967416944
-3004659 81 17345745266716989111
-3388396 114 17918001576555224400
-3459 39 17022620862628738863
-34797466 226 18412827967594629795
-3504750 166 9583515444075302849
-3862424 121 13613668743921300573
-3918712 181 17750776780795248741
-44249763 50 17967812769608927063
-44317340 157 18340495461210976187
-44880568 143 18339356363154983261
-46194498 28 18271241608300496813
-504579 68 17203613674773675125
-5104073 3 16877939421864583785
-5223283 242 17766294071915806367
-5951187 136 18261387798151388856
-59682541 52 18131065979193252447
-60123966 16 18412832356834785950
-6058803 2 16843063921805933522
-6327066 14 18268988873002215684
-636775 8 9510923500118821224
-6376802 90 18334861666314536563
-6677587 24 18196342897749345957
-6697151 62 18122909733430916990
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-627.77
-18.77
-4.24
-2.22
-16.32
-2.41
--0.16
-19.89
-8.33
--7.24
-1.38
-1.76
--1.62
-5.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1419.472
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996255.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996255.sdf
deleted file mode 100644
index 65aabfadeff3fad32819de6095e57524578e4957..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996255.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-49830355
-  -OEChem-10062121543D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -3.8318   -2.8245   -0.9092 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1200   -0.6363    2.4225 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5427    0.1874   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5355    1.7952    0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5978    2.6354    0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5838   -0.5150    0.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2632    2.3350    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8776   -0.2952    0.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7069    0.5850    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9252   -0.5624   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0658    0.5480   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5125   -0.5502    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4867    1.8956    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5477   -1.7108   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7059   -0.5864   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0619   -0.9139    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5977   -0.1751   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9145   -1.7206   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2182   -0.5269    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6966   -0.9023    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2324   -0.1632   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1838   -0.0472    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6617   -0.1691    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6556    0.6241   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3688    0.3785   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2857   -0.2271    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7574    0.4443   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5725    0.0187    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8542    1.0790   -2.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7675   -0.5921   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7617   -1.2086    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9336    0.1114   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3727   -2.6254   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4847    2.1370   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3595   -1.1878    2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4104    0.1394   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8350   -0.7923    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1338    3.2838    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4170    1.7799    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5619    0.5363   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8255   -0.6020    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7658    0.6304   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4301   -0.1219    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8659    1.4663   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1560    1.8862   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6932    0.2456   -3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830355
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-12
-24
-11
-22
-25
-33
-28
-9
-13
-32
-10
-31
-8
-18
-14
-7
-17
-34
-1
-15
-21
-30
-6
-26
-20
-23
-4
-16
-19
-29
-27
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-11 -0.15
-13 0.37
-14 0.19
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 0.14
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 0.3
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-80
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.8048
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13767929048581832510
-10076449 9 17846780728957713555
-10299344 5 18186517709489111846
-10411042 1 17983004846846777511
-10554248 39 17676206862658560230
-10638233 991 18040438819384593556
-10906281 52 17967545557817718666
-11315181 36 18186801405164335607
-12082328 90 18343300370532891678
-12236239 1 18186798067705753875
-13533116 47 17749098968999921914
-13782708 43 17203039802613146175
-14118638 360 18272369737717878327
-14251764 18 18040716973907965564
-14849402 71 17604441798189250372
-14856354 85 18341049713840169599
-150020 25 17203892942232322864
-15183329 4 18187083966498844436
-15198563 99 16415207719479074952
-15276724 80 17385721396579053212
-15328684 2 18189603965308296928
-15419008 47 17275098427485540856
-15419008 91 17489288798972214312
-1577012 14 18186803569289860568
-19489759 90 18343863325166200531
-20281389 69 16226044496657110598
-21756936 100 18114186316060930291
-21792961 116 17131837546848262046
-23081809 10 18186798093512565434
-23198884 109 18408041814336617955
-23522609 53 18041577870476242772
-23559900 14 17489579091337188419
-23576562 1 18121224435782037340
-249057 3 18273210937353859309
-328310 630 17386014995889470998
-34797466 226 17489587913732692592
-394071 54 16732986414745110282
-397830 11 16987140837855332738
-4073 2 18260833700274095722
-4169191 19 17240486922671702262
-4339292 15 17345739915678277799
-44555599 121 17894635868180701316
-445580 37 18342182158802027429
-44880568 143 17847064380544535528
-5104073 3 16588593123231504264
-5265222 85 17987514982079502926
-5969126 39 14261354626536228395
-59755656 520 17385722504564700707
-6328613 192 17676214601909799740
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.48
-24.32
-1.81
-1.68
-26.73
-0.48
--0.25
-6.16
--4.01
--2.54
-0.11
-1.34
-0.06
--4.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.393
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996345.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996345.sdf
deleted file mode 100644
index 7e58cf407919dc59d9584484c7c644ae96cf7c50..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996345.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-49830643
-  -OEChem-10062121543D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-   -2.0910    1.5732   -0.6736 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4226    1.1529    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1768   -0.5546    0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0552    2.6578    0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2202    3.4178    0.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7700   -3.8463   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3779   -0.7757    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6055   -2.1068    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6316    0.3391   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2220   -1.9793    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1828    0.3132   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5271   -0.7371    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8351    0.6289    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5883    0.4319    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7537    2.4765    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5927    1.3938    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8425   -0.9371   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9363    0.9834    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1854   -1.3277   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2153   -0.3861   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5082   -2.7180   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5314   -0.4698    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3714   -0.9132   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4836   -2.4317   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1850   -2.8834    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0805    1.3090   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7413    0.1806   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6156   -2.8598    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3416   -1.9471    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0443   -1.6693   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7435    1.7074    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2559   -0.7044   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0153    4.4041    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2107    3.2118    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 15  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 21  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830643
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 0.18
-11 -0.14
-12 0.05
-13 0.3
-14 -0.15
-15 0.27
-16 0.23
-17 -0.15
-18 -0.15
-19 0.07
-2 0.38
-20 -0.15
-21 0.48
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-4 -0.57
-5 -0.88
-6 -0.56
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 donor
-1 6 acceptor
-4 2 4 5 15 cation
-5 1 3 11 12 13 rings
-5 2 4 14 15 16 rings
-6 14 16 17 18 19 20 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.6235
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.698
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10693767 8 18198599130787581495
-10967382 1 18338797935163300888
-116883 192 18338797797561018516
-11963148 33 18336256938381448978
-12107183 9 18055084168464152113
-12506688 2 18411984671639626944
-12553582 1 18341885312348484614
-12596602 18 16773237425912864899
-13140716 1 18055352427657804344
-13533116 47 18343585170510498067
-13544653 18 18408611344021577110
-138480 1 18410856589894945424
-13955234 65 18199186367904952433
-14790565 3 17616538796969734012
-14863182 85 18337396062538951492
-14866123 147 17764309440495387089
-15196674 1 18409166623448185877
-15352361 1 18410573942376280262
-15422964 175 18410848859111879852
-15635459 17 18408325518417367922
-15927050 60 17548416360122896044
-17492 89 18267020557777438374
-1813 80 17167864183994392909
-19141452 34 18339082700623218839
-19930381 70 18338234860540459035
-200 152 18131350860374460137
-20281475 54 18338522949750344640
-20645477 70 18336262443847922971
-21033650 10 16661490584505877460
-21065198 57 18410574033092534077
-21250096 35 18413669106220665555
-21267235 1 18411145748419968390
-21279426 13 18262792944516770653
-21285901 2 17967525787708566445
-21478907 32 18267023851594906593
-221357 26 18408034118340773093
-221490 88 18335987579005319979
-2215653 11 18409441488939850287
-22224240 67 17986659571487911904
-23379529 103 18198912400890407774
-23557571 272 17603857927644815173
-23559900 14 18409162246729123600
-2871803 45 18260545636468736810
-3004659 81 18113617850926823874
-314173 41 18334576849599204282
-314194 84 18342174505344528703
-335352 9 18338234835308141229
-33824 294 18339922714299801274
-3421961 26 18413106165020663818
-4214541 1 18409448098820749781
-46194498 28 17676769876503189749
-463206 1 18338236071526077190
-5104073 3 18270960146140233449
-59755656 215 18409450310734084774
-6433294 58 18409730698467598938
-6443956 14 18408605863653824508
-6669772 16 18056210309264197004
-7364860 26 18267303320843242360
-9709674 26 18334577988103589619
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.11
-10.03
-3.56
-0.7
-6.12
-0.69
--0.02
-6.49
--0.59
--3.03
-0.03
-0.26
-0.02
-0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-907.616
-
-> <PUBCHEM_SHAPE_VOLUME>
-223.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996390.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996390.sdf
deleted file mode 100644
index db7c03e33603944f8e10d394ad27647dd53353d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996390.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-49830794
-  -OEChem-10062121543D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -3.0134    0.9777    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7522   -2.9403   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5999   -1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2323    3.3537   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4505    0.6394    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9027    1.0286    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4240    1.6427   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9541    0.0421    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0496   -0.6647    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4236   -0.6219    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1713    2.3878   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0697    2.9932   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4641   -0.4342    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4613   -0.4361   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4815   -1.3887    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4785   -1.3904   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9886   -1.8668   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3516   -1.7060    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4849   -1.5896    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1928    2.7587   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7971    3.7958   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0799   -0.0724    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0750   -0.0757   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8785   -1.7597    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8735   -1.7629   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7805   -2.6100   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4147   -3.6638   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830794
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 -0.05
-11 0.16
-12 0.16
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.81
-19 0.15
-2 -0.65
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.5
-3 -0.57
-4 -0.62
-7 0.04
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-3 2 3 18 anion
-5 1 5 7 9 10 rings
-6 4 5 6 7 11 12 rings
-6 8 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.6547
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.643
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17980172238336350138
-10616163 171 18194403295098872774
-10618630 7 18409729560316459646
-11578080 2 17459444720642326052
-11582403 64 15895521191221932040
-116883 192 18413389834831274709
-12363563 72 18411138043312326239
-12403259 327 15482673528276701375
-12553582 1 18409738360768025555
-12714826 92 18040716931348786813
-13083527 12 18121476193452888424
-13140716 1 18412824668548388097
-13538477 17 18044095653308493276
-14787075 74 18114739456145627408
-14790565 3 17979088088973706121
-14863182 85 17037265550035784311
-15042514 8 18193843643595412673
-15422964 175 18342454820484962326
-15442244 35 18340209686935137505
-15885798 251 18411139143235170315
-16752209 62 18045490920436814841
-16945 1 18266740168989350309
-17804303 29 18342458093138998993
-18186145 218 11819278806647035670
-19049666 15 17269191658052930220
-19591789 44 17332255195336101921
-20028762 73 18130224857952859685
-20291156 8 18408605872301969707
-20510252 161 17911514294821371696
-20600515 1 18195510524724903232
-20645477 70 18122339349057313943
-20871998 22 18412261778450033185
-21296965 67 18411417323629067009
-21452121 199 18337947991052688896
-21634736 98 18260839197905255702
-21650355 55 18266447729145658600
-21731516 1 18335147496081246616
-221490 88 18119254101885843427
-2255824 54 17833552679671480677
-23184049 29 18410007732489797344
-2334 1 18338515369185918665
-23366157 5 18115873077671049197
-23402539 116 18126833911915257773
-23557571 272 18128814149800170552
-23559900 14 17982165627015529134
-257057 1 18410004463972309745
-2748010 2 18339911697276599077
-3084891 72 18122899829272521773
-3091708 16 9208987676164238249
-314173 41 18336833103484405595
-335352 9 18410856526208706813
-3421961 26 18267586990822255659
-54173680 148 18338797788796958608
-568465 68 17346310450026627374
-5902787 121 18409727365640789000
-633830 44 11242237555217473931
-7364860 26 18125443265433423872
-77492 1 17388552514455857352
-7970288 3 18410292518845069579
-81228 2 18198341758265008417
-8863177 126 17752220632756620531
-9709674 26 17911519801164461622
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-357.56
-7.02
-3.34
-0.94
-0.78
-1.44
-0
--6.27
-0
--2.3
-0
-1.01
--0.22
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-785.907
-
-> <PUBCHEM_SHAPE_VOLUME>
-194.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996500.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996500.sdf
deleted file mode 100644
index 1b4227f57a8f380ae68cac321fe5cd33572d9cdc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996500.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-16050453
-  -OEChem-10062121543D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    0.2901   -1.5312   -2.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8090   -5.8321   -0.2109 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7013    1.9630   -0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7922    1.7572    0.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5451    0.5796    0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9826    0.1829   -0.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1990    0.5754    0.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5148    3.7746   -0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4057    0.2684    2.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0589    0.8487   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6062    0.7918   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1485    0.5792    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9008   -0.3756   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8838    1.4642   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0746    1.0894   -2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8416   -0.4236   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0554    0.4644    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6184   -1.7798   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7534    2.5372   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3230    0.4690    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5424    3.0652    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0014    0.2585    2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3966    4.0140    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8114   -2.3183   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1509   -2.6159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9464    2.2146   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2197    0.1673    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5384   -3.6860   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8779   -3.9834    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0715   -4.5186   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1045    1.7375   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0755   -0.0113   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5491    2.0164   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6055    0.2635   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1016    1.2070   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9607   -0.5561    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8582   -0.3673   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3562   -1.3144   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3857    0.5584    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6779    3.2829    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2047    2.7666   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9317    0.1715    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2323    5.0519    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7813   -2.2151    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6021    1.5197   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5071    3.1236   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6158    1.7500   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2801    0.0054    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0897   -4.1026   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2926   -4.6321    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 17  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16050453
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-110
-122
-9
-6
-85
-99
-106
-75
-20
-25
-53
-5
-58
-18
-46
-103
-14
-44
-45
-87
-78
-82
-98
-52
-19
-13
-108
-40
-32
-21
-55
-65
-88
-54
-117
-12
-56
-97
-51
-113
-77
-57
-30
-26
-41
-31
-23
-94
-111
-102
-22
-107
-119
-33
-89
-101
-92
-70
-112
-35
-83
-42
-47
-100
-69
-80
-84
-73
-37
-118
-74
-48
-43
-90
-62
-120
-79
-28
-86
-11
-105
-71
-63
-36
-76
-60
-116
-115
-61
-93
-81
-16
-72
-121
-7
-50
-24
-59
-27
-114
-96
-39
-29
-66
-49
-104
-34
-109
-15
-91
-68
-38
-95
-17
-64
-2
-10
-8
-4
-67
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.28
-11 0.37
-12 -0.2
-13 0.17
-14 0.1
-17 0.36
-18 0.05
-19 0.47
-2 -0.19
-20 0.72
-21 -0.18
-22 -0.15
-23 0.02
-24 0.19
-25 -0.15
-26 0.06
-27 0.16
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.19
-39 0.4
-4 0.33
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-48 0.15
-49 0.15
-5 -0.87
-50 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 5 donor
-1 7 acceptor
-1 8 acceptor
-3 10 15 16 hydrophobe
-3 4 6 14 cation
-4 5 7 9 20 cation
-5 4 6 12 13 14 rings
-6 18 24 25 28 29 30 rings
-6 4 8 14 19 21 23 rings
-6 7 9 17 20 22 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00F4E91500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.2227
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.017
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 16443607027345996618
-10930396 42 17828168093017653506
-11227688 84 17763218784700831006
-11578080 2 17314254222482683739
-11582403 64 17822840004716604009
-11720765 8 17978207384396250485
-11725454 13 17822283639053776025
-11991303 11 17974870658874444222
-12160290 23 17554329498679684722
-133893 2 18197796417724635899
-13911987 19 18265353856905316532
-14856354 85 14901981537703248630
-15324884 4 17825978036930952296
-15842332 3 17773049552982587153
-17138139 8 17559943502003542567
-18603816 31 12673624669158069420
-20505436 4 16984106017979261897
-20626108 58 17911782597323049171
-21304303 282 17619597599810382392
-238 59 18411423920667237281
-312425 83 18189887618497927845
-3380486 145 17333663678553112618
-376196 1 17968089871723842241
-44802255 64 17535503575301300092
-46194498 28 18189044305816366061
-5223283 242 17687171008106328765
-550186 7 17460880841525206419
-59025328 239 17836347273257137959
-5951187 136 17317857211230575541
-613672 6 17831022325580692147
-6677587 24 17611977808241933037
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-567.08
-9.13
-5.96
-2.45
-14.95
-7.66
-1.37
--9.01
--6.75
--7.37
--1.42
-1.99
--0.43
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1247.56
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996510.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996510.sdf
deleted file mode 100644
index 18e74f6de4f7c9ca9126bab0f87794a761d6696a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996510.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-11851810
-  -OEChem-10052120443D
-
- 52 57  0     0  0  0  0  0  0999 V2000
-   -0.2574   -2.4893   -3.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2268   -0.4959   -1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1765    0.9154   -0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8579    3.1908   -0.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1453   -0.1596   -0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7169   -1.0273    0.8750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4049   -1.6303   -2.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1311    0.7227    2.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5965    2.1967   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4661    0.9999    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6363    3.0343   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4391    1.8815   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3030   -0.1402   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9329   -1.1849   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3224   -1.1903   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0997   -0.6001   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4348    0.1888    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6421   -2.1723    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3293    1.5998    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8826   -2.0441    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7724    1.9085    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1135   -1.8567   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0708   -0.8824   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9305   -0.3223    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2222   -3.2397    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8982    2.6472   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2262   -3.0081    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8058    3.2176    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1465   -4.1888    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3722   -4.0725    2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9261    3.9615    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3733    4.2401    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2298    2.7383    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7458    2.0584   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9283    0.0102    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3138    1.4025    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8724    2.5733   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2172    4.0244   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3533    2.0185    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7302    1.3861   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5298    3.7469   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1594   -1.3339    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8179   -1.9727   -3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4901    0.6367    3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1850   -3.3564    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5451    2.4472   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1800   -2.9399    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1537    3.4354    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5182   -5.0148    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6678   -4.8091    3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5938    4.7732   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3863    5.2682    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 27  2  0  0  0  0
- 21 28  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11851810
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-2
-5
-6
-8
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.37
-11 0.27
-12 0.27
-13 0.72
-14 -0.01
-15 0.34
-16 0.06
-17 -0.05
-2 -0.57
-20 0.31
-21 -0.15
-22 0.62
-23 0.62
-24 -0.3
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.84
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.9
-41 0.36
-42 0.15
-43 0.37
-44 0.27
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 -0.49
-8 0.03
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 7 donor
-1 8 cation
-1 8 donor
-4 3 5 6 13 cation
-5 7 14 16 22 23 rings
-5 8 17 19 21 24 rings
-6 18 20 25 27 29 30 rings
-6 19 21 26 28 31 32 rings
-6 3 4 9 10 11 12 rings
-6 5 6 13 15 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-00B4D82200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.9228
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.248
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10871710 139 18343304798992664429
-1100329 8 17543373986321748139
-11007060 377 15940901760343827652
-11578080 2 16444769124825753373
-11640471 11 18200020729742442899
-11763715 3 17481937502451514551
-12156800 1 13246418773241264843
-12293681 160 18195509609695843901
-12403259 327 17250077726504263217
-12633257 1 17396150040766393225
-12655364 131 17972848442675071098
-12788726 201 18130772457176226413
-13583140 156 17826804629204025705
-13965767 371 16977562639482851603
-14787075 74 18048310347661047759
-14790565 3 18116444652846585376
-14840074 17 18130798867220572073
-15219462 58 17898315830572042315
-15420108 30 17910943652818607400
-17974551 9 17029688347062361193
-19319366 153 18410581664584989448
-20642791 239 18054205894907212317
-21033650 10 18128839571912620972
-21756936 100 18339938107541737496
-21814621 53 17097209421519421653
-21987440 362 17476946566540278052
-23419403 2 11894702280381602262
-392239 28 18046935910765156387
-394222 165 18054243041446378864
-4616759 239 17395554552975116648
-469060 322 15866317440432788402
-57527306 92 17914906554855033303
-57527585 103 17399223639543256864
-7097593 13 17682974197248781515
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.92
-7.52
-5.99
-2.75
-5.15
-0.91
--1.03
-8.04
-0.46
-2.54
-2.32
--2.09
--2.1
--4.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1400.068
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996543.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996543.sdf
deleted file mode 100644
index 0775c953e9f88bb8c907a8e020e26cd7313a9d61..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996543.sdf
+++ /dev/null
@@ -1,494 +0,0 @@
-49830435
-  -OEChem-10052120443D
-
- 47 50  0     1  0  0  0  0  0999 V2000
-   -6.2348    1.1572    0.7916 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1008   -1.4153    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4041    2.6690    1.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7048   -1.2279    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1887   -3.2885   -1.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2496    0.7161    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3881   -0.6538    0.7798 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.9831    1.4399    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8832    1.5321   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3159   -1.6639    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9062    2.3083    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6587    2.1488    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6241    1.0280   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3218    2.6070   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4001    1.3185   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5564    2.0961   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9421   -1.7908    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2472   -1.1048    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4075   -1.5095   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6577   -0.8175    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9186   -2.8659   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3259   -2.5975   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9169   -0.1965    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6069   -0.7712   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1253    0.4703    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8155   -0.1043   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0746    0.5164    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4003    0.5676   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0774    1.3653    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3136   -0.4834    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1932   -1.6143   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6326   -2.6809    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2060    2.3297    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9133    3.2349    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3562    0.4179   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4339   -0.5851    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8345   -2.0840    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0683    3.2100   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1937    0.9303   -3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5016    2.3071   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2279   -0.2526    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7944   -3.4709   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1848   -2.9999   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2189   -0.2303    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4360   -1.2163   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3303    0.9491    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5526   -0.0624   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 36  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830435
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-144
-105
-44
-151
-134
-78
-25
-215
-58
-137
-218
-26
-174
-209
-11
-65
-161
-141
-47
-189
-38
-114
-8
-216
-68
-143
-125
-51
-67
-178
-7
-19
-147
-33
-79
-99
-50
-154
-62
-108
-81
-168
-165
-89
-205
-207
-21
-138
-53
-121
-229
-177
-5
-72
-183
-15
-199
-166
-35
-195
-30
-20
-36
-148
-37
-135
-3
-13
-206
-164
-184
-200
-18
-80
-213
-98
-198
-40
-203
-42
-14
-181
-2
-153
-117
-194
-126
-60
-86
-31
-92
-123
-111
-12
-157
-201
-64
-133
-100
-188
-27
-139
-173
-52
-150
-149
-180
-24
-145
-102
-167
-90
-192
-75
-61
-34
-230
-54
-118
-48
-71
-46
-142
-69
-208
-43
-66
-231
-110
-55
-9
-10
-94
-16
-23
-219
-104
-170
-128
-41
-103
-146
-87
-6
-136
-74
-32
-91
-107
-232
-28
-186
-57
-225
-22
-190
-93
-159
-221
-163
-82
-169
-152
-228
-49
-88
-155
-212
-222
-85
-160
-127
-182
-224
-172
-29
-84
-162
-101
-130
-158
-45
-116
-176
-59
-175
-220
-187
-39
-202
-112
-132
-179
-77
-171
-109
-129
-4
-122
-120
-115
-191
-140
-196
-197
-119
-95
-124
-210
-227
-96
-106
-76
-73
-217
-17
-204
-214
-63
-131
-193
-226
-223
-83
-97
-113
-185
-211
-156
-56
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 0.28
-11 -0.15
-12 -0.3
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-2 -0.36
-21 0.16
-22 0.16
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.19
-3 0.03
-33 0.15
-34 0.27
-35 0.15
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.62
-6 0.18
-7 0.27
-8 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 3 8 9 11 12 rings
-6 20 23 24 25 26 27 rings
-6 5 17 18 19 21 22 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.3777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.838
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 18261106314748338540
-10688039 33 17603866646138139052
-10708813 3 18268422623769547375
-12156800 1 16764832471478008422
-12422481 6 18116997689039866673
-12633257 1 18273212019390348592
-13075007 39 17823438109335954987
-13140716 1 18336828696710745146
-13402501 40 18187921717034026245
-13726171 33 16515685490176888148
-13965767 371 18265031665516567346
-14178342 30 17689988355726969808
-14840074 17 18260835903565080604
-14955137 171 18339095829457593218
-1601671 61 18410855434532762786
-17357779 13 18187352195516677094
-20691752 17 17677595622847533978
-21033648 29 17458891692015222567
-21298829 104 18129102230431788913
-23184049 59 18335421291677673707
-23559900 14 17274279321508476140
-27425 322 15696559274601553523
-3459 110 18043267910284982715
-474 4 18342740689635417803
-508706 21 17458611334051950863
-513532 50 17774735164015399743
-550186 7 15961485862601717180
-58260988 393 15357690869221396124
-5895379 119 16988021400334241201
-6328613 192 18268435810016056376
-7832392 63 18267297828007182746
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-527.56
-9.44
-3.43
-1.69
-6.13
-0.69
--0.58
--0.34
-3.77
--1.58
--0.69
-0.26
--0.79
--0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1165.13
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996576.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996576.sdf
deleted file mode 100644
index c4688c21c71d5771d8fc3eb1876624089f4df183..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996576.sdf
+++ /dev/null
@@ -1,497 +0,0 @@
-49830979
-  -OEChem-10052120443D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -9.5378    0.9028    0.1910 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8156    1.1167    1.5190 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1345    2.5457   -0.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8631   -0.9375   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4953    0.4059   -0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3900   -2.4911   -0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0038   -1.4215   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0940    1.1977   -0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9183   -1.0746   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1383   -0.9111   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9501   -0.7627    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1077   -0.1474   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8448   -1.7288   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6594   -1.5831    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3972   -0.5050    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4703   -2.7040    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7443   -1.9108    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2043    0.6627    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3622    1.7162   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3322   -1.0680   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5697    0.9326    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8220    3.0286   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1538   -0.8345    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0422    2.2407    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1800    3.2711   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5696   -0.5053    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9480    0.8221    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5106   -1.5264    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2672    1.1284   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8298   -1.2202   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2082    0.1071   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2327    1.2537    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8729    0.1448   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7662   -1.1883   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4322   -0.9225    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6794    0.3024    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7353   -2.7795   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3079   -1.5268   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0548   -2.8042   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8658   -2.6516    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0092   -1.2841    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1204   -2.4406    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7114   -3.7725    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2434   -2.3716   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4398   -1.9438    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2786    1.7372   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2539    0.1397    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1518    3.8322   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1319   -1.7318    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7184   -0.0091    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0944    2.4536    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5681    4.2800   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2235    1.6264    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2280   -2.5647    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5465    2.1658   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5585   -2.0199   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 31  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830979
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-110
-21
-62
-114
-50
-98
-66
-111
-16
-124
-116
-107
-8
-132
-85
-134
-129
-101
-75
-104
-5
-32
-120
-37
-4
-144
-99
-108
-31
-15
-79
-44
-46
-138
-39
-1
-87
-24
-19
-47
-105
-155
-109
-119
-13
-156
-121
-6
-73
-9
-51
-165
-95
-74
-135
-117
-18
-100
-80
-89
-34
-12
-54
-136
-152
-65
-150
-92
-70
-164
-143
-90
-25
-142
-153
-82
-49
-63
-151
-157
-137
-43
-158
-36
-72
-78
-160
-52
-147
-20
-60
-140
-27
-86
-55
-94
-163
-83
-122
-112
-69
-141
-10
-77
-146
-22
-145
-131
-148
-11
-57
-118
-115
-91
-97
-130
-88
-56
-127
-48
-3
-68
-113
-67
-7
-28
-58
-81
-30
-133
-45
-128
-59
-162
-61
-38
-125
-23
-149
-64
-154
-71
-159
-41
-76
-26
-96
-33
-29
-93
-53
-106
-14
-103
-139
-161
-84
-17
-102
-42
-35
-40
-126
-123
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.34
-12 -0.33
-13 0.3
-14 0.3
-15 -0.18
-16 0.27
-17 0.18
-19 -0.15
-2 -0.34
-20 0.57
-21 -0.15
-22 -0.15
-23 0.2
-24 -0.15
-25 -0.15
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.08
-32 1.3
-37 0.36
-4 -0.57
-46 0.27
-47 0.15
-48 0.15
-5 -0.36
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.9
-7 -0.66
-8 0.03
-9 0.45
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 8 cation
-1 8 donor
-5 8 12 15 18 19 rings
-6 18 19 21 22 24 25 rings
-6 26 27 28 29 30 31 rings
-6 6 9 12 15 16 17 rings
-6 7 9 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.7854
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.998
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17966969426314123833
-10006869 2 18342171160034548956
-10411042 1 17976536119351149042
-10554248 39 17917143901407832406
-10670039 82 16486988284273755466
-10673678 19 18342461482575161598
-10693767 8 11023569977569072596
-10835480 77 18335137613651837211
-11181472 205 18128825148757722115
-11578821 258 18411698743595226965
-11607047 74 11166494428679982259
-11991303 11 17274816999558272359
-125118 31 18411419505340727585
-12522641 126 15697731298177591006
-12522641 24 17895468116915635218
-12539765 74 18273220776423231006
-13248334 5 18196938768855210446
-13383665 225 16557927649285373625
-13540713 4 15504316173403019150
-13540713 5 15768115392442645898
-13668630 136 10952053346765612095
-13673619 4 9295292733163730987
-13685833 64 9511464424539989758
-13740195 50 18259992583580942595
-13911987 19 17489593376572643479
-14118638 360 15841280251135657643
-14251757 52 18411981364398647608
-14347424 109 18261106336418730794
-14394314 77 18410576210557297781
-14849402 71 18411701023868946097
-150020 25 12967127220759964485
-15131766 46 18197771301304820300
-15183329 4 17346601884641919481
-15276724 80 18337387150123629349
-15392192 104 15864083082707944434
-15419008 145 18187912947418150904
-15475509 35 16009571497142006442
-1577012 14 18413384354242196863
-15840311 113 18409451371490741382
-16087824 20 18336265730896662228
-16728433 110 18334577920518125921
-16989713 51 16987705983170312503
-17686467 74 18187083988780607357
-18335252 114 17988927786666497948
-19302320 297 18041559248036344548
-20105231 36 13758353397889972853
-20157964 124 18410012118163155066
-20691028 202 17975133464325268372
-20771845 171 17560525010490051326
-21033648 29 17458068196271184074
-21130935 74 18114183029852793147
-21298829 104 18410294743616387013
-21344244 181 11671780485712144860
-21641784 216 16702032954266539106
-21792934 111 17458345209335861621
-21792938 703 12750939084280470685
-22122407 14 18340778125672238208
-23524908 199 17703802401698260140
-23569943 247 11167126612777799340
-23576562 1 16772937255486963465
-24771293 8 18040997396654619174
-25269216 80 16414622912684256861
-306946 40 17385991864161356205
-33532 11 9079115557556528417
-34797466 226 18201162057546528119
-3525247 18 17266082664631573232
-3711267 37 18060147564901307905
-397830 11 18114754822964145523
-406291 66 8430331125338864188
-4073 2 18187649140913652747
-4093350 32 18259983756479488178
-4169191 19 18272373053870396385
-444735 82 18334017189570172165
-44555599 121 18343025450087867969
-45377200 153 12031205352966270421
-4625314 4 18342176665407519942
-5718773 13 9223238441965806909
-5937810 71 17775013341507572025
-59682541 35 17894355488736700737
-636775 72 18410012105795750389
-99344 41 18408603694853829364
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.04
-28.15
-2.99
-1.04
-37.02
-1.11
-0.16
-23.38
--3.7
--4.83
--0.11
-0.19
--0.35
--0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1342.29
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996587.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996587.sdf
deleted file mode 100644
index 5b74913724653a1de9c31075329a3f23123e737c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996587.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-49830960
-  -OEChem-10052120443D
-
- 50 54  0     0  0  0  0  0  0999 V2000
-   -2.2193    2.0342   -2.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5125    5.3401    0.8913 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5505   -1.5309   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3837   -1.9891   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5722   -0.1553   -0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0624   -0.8422    0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8275   -0.6192    0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2383   -0.8187    0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6880   -1.5498    1.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3409   -3.4334   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5892   -3.7476   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5290   -2.5205   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5763   -1.4619   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5365   -1.0007    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3600    0.4132   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2944    0.1409    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1351   -1.1684    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2529   -0.4032    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8112   -0.3325   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6133    1.8000   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8530    0.7797   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8361    1.4811    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3824   -1.5582    1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0631   -1.9585    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3196   -2.1260    2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8143    2.3940   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4108    1.8718    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3671    3.6976   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9633    3.1753    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9415    4.0883    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4280   -3.8176    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4113   -3.7577   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0740   -4.6827   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2917   -3.8516   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0496   -2.3052   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2618   -2.6836   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9222    0.2918   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7535   -0.5931   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9440    2.3913   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8042    2.3819   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5304    1.6689   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2780    1.3935   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4761   -0.1178   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9418    1.3427   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7896   -2.3675    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5270   -2.6880    3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4259    1.1787    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1870   -1.9541   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3496    4.4082   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6331    3.4802    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 23  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 24  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830960
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-8
-53
-48
-11
-38
-59
-31
-58
-13
-42
-51
-70
-3
-35
-55
-64
-6
-32
-50
-5
-49
-12
-60
-43
-46
-69
-44
-66
-20
-54
-39
-71
-4
-25
-45
-36
-17
-34
-28
-21
-73
-63
-18
-10
-15
-29
-24
-19
-16
-14
-52
-61
-7
-9
-41
-56
-22
-72
-67
-2
-27
-30
-68
-40
-47
-37
-57
-65
-26
-23
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 0.26
-12 0.18
-13 0.01
-14 -0.24
-15 0.18
-16 0.17
-17 0.52
-18 0.01
-19 0.28
-2 -0.19
-22 0.05
-23 0.14
-24 -0.14
-25 -0.11
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.19
-4 0.05
-45 0.15
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 -0.57
-50 0.15
-6 0.51
-7 -0.65
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 7 acceptor
-3 15 20 21 hydrophobe
-3 4 5 13 cation
-3 6 8 18 cation
-3 6 9 23 cation
-5 4 10 11 12 13 rings
-5 4 5 13 14 16 rings
-5 6 8 9 18 23 rings
-6 22 26 27 28 29 30 rings
-6 6 7 17 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.3207
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-63.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17195483718299449929
-10940486 97 17977941281434936090
-11578080 2 17537113221152706517
-11640471 11 17971194716403147416
-12156800 1 14859409795767600772
-12160290 23 18263937539951859929
-12173636 292 17909543961468191729
-12539773 59 18189637010775660853
-12788726 201 18408892827603994597
-13009979 54 18116694262659763298
-13149001 5 17612600324796289331
-133893 2 17335302393091487407
-13965767 371 16749848241004646120
-14068700 675 18188753051172858890
-14790565 3 18196652900669800425
-14910302 57 17917439674520692006
-14955137 171 18124909921565241715
-15297060 5 17624118417645320297
-15420108 30 17470993797348278898
-15475509 8 18131083627958027391
-15664445 248 18127129890564035943
-17818456 19 18120639254482130282
-1813 80 18058171807426386839
-19311894 1 18122359986475106044
-19319366 153 17895465943788731715
-20567600 347 16683432851230768743
-20600515 1 18130217246716942779
-20642791 105 17900510447122505307
-20642791 239 18261956374886695817
-20775438 99 16900166358231465726
-20905425 154 18195511800023838625
-21033650 10 18264230036368819310
-2132832 1 17896855751939253682
-21756936 100 17536074058389980886
-22907989 373 18339068281832255765
-23557571 272 18131346393149620946
-23559900 14 17628915931155399215
-238918 7 15233249989766929248
-3298306 158 17114948249392612308
-352729 6 17904743506923502379
-532947 4 17617654797023685001
-550186 7 18130209490301392074
-5895379 119 18266744576453561894
-6523845 18 17409105603182449537
-7164475 11 18409161082967274090
-7399639 24 17774999141938722650
-9981440 41 17403709183449998753
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-567.08
-7.62
-5.38
-2.2
-2.89
-6.64
--0.06
--6.04
--4.08
--4.1
-1.25
-1.99
--0.68
--1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1262.357
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996604.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996604.sdf
deleted file mode 100644
index 600c5e842f36484f68aa30bc86c7f0a75d194722..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996604.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-135485273
-  -OEChem-10052120443D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    0.3997   -0.4479    0.4972 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9072   -1.4387   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0643   -0.5272    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4900    2.5375   -1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4421    0.7745   -0.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9777   -1.1155    0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3823    0.9497   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0925    1.4698   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1170    0.9540   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0388   -0.0062   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2759   -0.5052   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9629    1.4067    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8565   -0.0480    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2000    0.9080    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3981    1.5402   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1246   -0.3084    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3317   -0.8339    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0504   -0.0031    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9547   -1.3854   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3920    0.2761    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2964   -1.1064   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6217   -2.8076   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0152   -0.2756    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5875   -0.0074    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1542    2.3627   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5937   -0.3671   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4628    2.1520    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5901    1.3087    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3962    1.0329   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5740    0.4311    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4032   -2.0342   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9517    0.9231    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7815   -1.5358   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0599   -0.0582   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2037   -3.4272   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9090   -3.0586   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5584   -3.0169   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9472   -0.2580    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7862    1.0674    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5514   -0.4979    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  3  0  0  0
-  8 25  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 28  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135485273
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.24
-10 -0.15
-11 0.08
-12 -0.15
-13 0.08
-14 -0.15
-15 0.62
-16 0.65
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.28
-23 -0.15
-24 0.28
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.49
-6 -0.63
-7 0.03
-8 -0.18
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 1 5 9 15 16 rings
-6 17 18 19 20 21 23 rings
-6 7 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813575900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.7419
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.527
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15554446322879640153
-10319926 262 17060349525893411541
-10447042 23 17022894624102590594
-10803635 8 14923942345025204529
-11089746 13 8214140755159462342
-11315181 36 17203601610737814325
-12516196 113 18186803561021867752
-12596602 18 17632573864258514274
-12616971 3 18336271227694418437
-13673619 4 16805614689767354077
-13685833 64 17676493851761018249
-13782708 43 18267298726278099654
-13862211 1 17749389244037457160
-14251764 30 18201155452240013982
-14341114 176 17632858603478980608
-14350574 20 17385448726010920321
-14849402 71 18200030784884174472
-14933364 13 17275102825905967464
-15142383 8 14764347107647378090
-15348495 7 17346594200998336706
-15461852 350 16415471646026157725
-15537594 2 18334290946596250603
-15716309 27 18410856542734311658
-17780758 139 18060137652812425131
-17844677 252 17203325615859922456
-1813 80 18260840245719228836
-18222031 100 18259976068524600388
-18608769 82 13118299070416281481
-20028762 73 18409729594618916254
-20281389 69 13614513069692014522
-21049683 271 17241060885059077308
-21150785 3 14996291331340849122
-21267235 1 18114188510414743036
-21315759 148 17632578249604876110
-23522609 53 18192742023318919548
-23559900 14 18129928075042935977
-24771293 8 18336540621271594692
-2747138 104 18259993669205751184
-2767999 5 10663817473098102414
-2838139 119 8214145174322315342
-312425 54 17917992763028670010
-314194 84 18113614573676619898
-34797466 226 18340778091908403740
-351380 3 18260550008924753267
-3737641 26 18196935466166926750
-38695281 34 8790885194490860936
-4073 2 18060420235548410846
-4340502 62 17203610368239519438
-4938544 92 18270681953194393209
-5104073 3 17774163543145395913
-5385378 56 11815627384561341996
-59682541 35 18186802504976969160
-8863177 126 17096383885068824729
-9862886 166 16081098085942799745
-9953998 17 17917706902932197555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-470.19
-18.57
-1.89
-1.55
-8.59
-0.65
--0.17
-6.37
--6.18
--1.56
-0.9
--1.07
--0.32
--1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1005.845
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996646.sdf
deleted file mode 100644
index f72366d94781889c5e4f3b333ccbcde5f40b3f67..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996646.sdf
+++ /dev/null
@@ -1,353 +0,0 @@
-49830943
-  -OEChem-10052120443D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    2.7818   -5.4960   -0.5740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.5894    0.9797    0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1072    2.6197    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6910    0.1675    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4095   -0.1610    0.9196 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8361   -1.8951    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9046   -0.5140    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0424   -0.2198    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0555    0.6551    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2303   -0.1298   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0883    2.0939    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2651    1.3119   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3020    2.1465   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5956   -0.6651    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6309   -1.0022    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7752   -2.7095   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5179   -2.2956    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1004    0.7990    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9280   -3.9981   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6199   -3.1557    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3433    1.7788    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1628   -4.8593   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4384   -4.4380   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5850    1.8204   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3270    2.6470    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8106    2.7300   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5525    3.5567   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7942    3.5979   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8251    1.0921   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8719    3.5429    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2206   -1.2540    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8368    0.6609    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0556    0.2182    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1805   -0.6128   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4474   -0.6784   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8945    2.6415    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1555    2.6082    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2749    1.7690   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4926    1.3170   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3070    1.7773   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2544    3.1861   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5122    1.1023    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7098   -0.9308    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2846    1.1119    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9814    0.7903    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9161   -4.3518   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6257   -2.8597    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0028   -5.8566   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7474    2.8201   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8115    4.2591   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9695    4.3058   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7108    0.8416   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2881    2.0733   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5075    0.3507    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5574    4.5809    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1500    3.3379   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7714    3.3961    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 47  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830943
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-27
-53
-62
-51
-47
-70
-60
-56
-65
-1
-11
-35
-34
-61
-38
-29
-71
-21
-17
-32
-18
-45
-59
-19
-58
-48
-23
-63
-55
-66
-25
-43
-33
-52
-41
-5
-57
-36
-54
-7
-28
-10
-69
-46
-40
-12
-14
-3
-72
-64
-44
-16
-26
-13
-50
-68
-6
-74
-31
-30
-22
-24
-37
-49
-9
-67
-39
-8
-73
-4
-20
-42
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-14 0.72
-15 0.41
-16 0.31
-18 0.51
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.14
-22 -0.15
-23 0.18
-24 0.08
-25 0.08
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.28
-3 -0.36
-30 0.28
-4 -0.87
-42 0.4
-43 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-6 -0.62
-7 -0.87
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 7 donor
-4 4 5 6 14 cation
-6 16 17 19 20 22 23 rings
-6 21 24 25 26 27 28 rings
-6 5 6 14 15 16 17 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1F00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.1956
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.703
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18266752294462599822
-10940486 97 18047473615270524652
-11285246 1 17624951100561905767
-11488393 25 18190743024952280920
-11513181 2 18199178487098815949
-12160290 23 17614261691540154051
-13642711 20 18339079289590920982
-13690498 29 17400948765040480196
-138480 1 18050852117690305459
-14114211 80 18194704759080245321
-14117953 113 18339359653136640654
-14508225 48 17691121535408518583
-14556957 393 17400394168698924894
-14790565 3 18411144657562403985
-15082195 135 18195219223600835293
-15297060 5 18272094906617861881
-15439362 3 18339078177415936281
-15775530 1 18117025306176076147
-1601671 61 18260260854599752176
-16988056 13 17976246946647624037
-18785283 64 18337113367501969539
-20101258 96 17546179501819458147
-20775438 99 17181892624814297453
-21033650 10 17467085471941675092
-21641784 216 17547030532399391902
-22907989 373 17762608899660556919
-23559900 14 18127114283264799507
-340366 18 18263086681503856836
-38695281 34 18410857676436833587
-4017518 198 18272651256277382078
-4394409 98 18190484765070416894
-46194498 28 18119232979827155541
-5081480 168 17981331092920268221
-5265222 85 18262532510279537868
-5385378 56 18340780251781153033
-7164475 11 17474665530397800560
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-587.59
-9.7
-7.49
-1.28
-7.97
-8.55
--0.12
--7.75
--1.7
--7.54
--2.69
-0.36
--0.59
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1258.413
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996649.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996649.sdf
deleted file mode 100644
index f5e2a7e02593c9ff2a2b56e755188bd309892698..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996649.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-49830366
-  -OEChem-10052120443D
-
- 69 72  0     0  0  0  0  0  0999 V2000
-   -2.9749   -0.8551   -1.3214 S   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2160    1.0877   -2.2635 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4693    0.7383   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8239    0.1952   -0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1729   -1.1849   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2926    1.9059    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3167    2.8630    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0568    2.2288    1.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7580   -0.8832    0.9011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0653   -0.8001    0.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0694   -0.3663    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4997    1.0811    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6844    1.8026   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2965   -2.3539   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5578   -1.6057   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5796    0.8111    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8704    0.6089   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8972    1.5274   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7031   -0.2587   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7066   -3.2553    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6917   -2.4044   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2836    1.3566   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6968   -0.4193    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3362    1.9663    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3304   -1.2202   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5469    2.6297    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6645    0.1048   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0829   -1.0980    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4041   -0.7290    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0181   -0.0501   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4366   -1.2531    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8825   -0.4294    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3996   -0.5429    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6550    0.1595   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4593   -0.9924    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9701    0.4122   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7744   -0.7396    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0298   -0.0374   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6717   -0.7654    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0333   -0.3386    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4026    1.6313    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5614    1.1288    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8080    1.3209   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0555    2.8288   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2627   -2.0187    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2577   -2.9171   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1823   -0.7141   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9996   -2.1520    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0677    2.3892    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9708   -4.0641    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6714   -3.7457    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7151   -2.7509    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7513   -2.5005   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2987   -3.4212   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1934   -1.9073   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9093   -2.1252   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2550    3.4194    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3789    0.6377   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3412   -1.5114    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7046    0.3841   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7231   -1.7838    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7323    1.6200    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0650    3.0755    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9606   -1.3889    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9604   -1.3175    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8919    0.5403   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2741   -1.5410    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5996   -1.0895    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.0536    0.1597   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5 11  1  0  0  0  0
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-  6 22  1  0  0  0  0
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-  7 24  2  0  0  0  0
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- 10 32  1  0  0  0  0
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- 10 65  1  0  0  0  0
- 11 12  1  0  0  0  0
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- 19 23  1  0  0  0  0
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- 20 50  1  0  0  0  0
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- 21 53  1  0  0  0  0
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- 21 55  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 38  2  0  0  0  0
- 37 38  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830366
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-121
-132
-47
-145
-117
-52
-113
-130
-72
-128
-101
-115
-126
-150
-149
-36
-154
-135
-77
-125
-33
-122
-53
-41
-138
-82
-153
-108
-103
-105
-151
-46
-51
-104
-79
-116
-65
-112
-102
-143
-114
-78
-142
-55
-140
-68
-118
-70
-152
-5
-129
-61
-91
-66
-90
-97
-83
-80
-147
-76
-127
-87
-57
-136
-48
-42
-86
-59
-69
-14
-94
-26
-131
-120
-63
-21
-4
-124
-85
-38
-19
-64
-99
-40
-24
-18
-133
-81
-123
-111
-144
-146
-35
-54
-100
-44
-20
-89
-141
-71
-58
-62
-16
-119
-134
-43
-93
-31
-50
-88
-25
-98
-74
-106
-139
-10
-3
-39
-56
-28
-49
-29
-9
-17
-8
-95
-73
-13
-110
-30
-92
-67
-75
-109
-22
-12
-84
-107
-37
-27
-34
-1
-11
-137
-148
-32
-45
-7
-15
-6
-60
-96
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 -0.55
-11 0.27
-13 0.3
-14 0.27
-15 0.27
-17 0.04
-18 0.09
-19 -0.05
-2 -0.19
-22 0.54
-23 0.05
-24 0.41
-25 -0.11
-26 0.16
-27 -0.15
-28 -0.15
-29 0.12
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.69
-33 0.12
-34 -0.15
-35 -0.15
-36 0.19
-37 -0.15
-38 -0.15
-4 -0.57
-49 0.37
-5 -0.81
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.73
-60 0.15
-61 0.15
-62 0.4
-63 0.4
-64 0.37
-65 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.62
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-1 9 donor
-3 7 8 24 cation
-5 1 16 17 19 25 rings
-6 23 27 28 29 30 31 rings
-6 33 34 35 36 37 38 rings
-6 7 16 17 18 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.7483
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17918274251037501515
-10162869 55 17530965791812987414
-10674148 151 10879985852975818854
-12013929 94 18411419536281445363
-12089408 11 18187364303488368172
-12522641 126 18116153458159190925
-13740195 50 18342453763959658050
-13947947 19 18334859433653923868
-14344974 52 18342174493256140416
-15065858 18 13695589953734248912
-15347591 1 18120933897691127883
-15461852 350 18335422365783410170
-15510794 2 18272655623837167798
-15728490 51 18335138683299166947
-16992752 21 18413672396503647009
-17686467 74 18410567396719800104
-20105231 36 17847059982587402502
-21057603 130 17313107467422888339
-21095123 145 18343300375455482791
-21792965 169 18341889744738696197
-21792965 68 12751243598189497043
-21927370 108 17203614782637945984
-232437 2 18187082841623640114
-249057 3 17917987287868293004
-3092352 35 18333729105799381210
-335507 130 18201998849992545870
-3525247 94 18187080625452580122
-395649 100 17386010602565838619
-5381727 24 18113336393435899042
-54039377 194 18342174488385848423
-54583773 228 18334017215793214484
-59521270 166 9439405726516054185
-6126387 218 9511461121483292255
-67123 10 18040154003059949992
-9663363 56 18131347506585244381
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-736.97
-41.52
-2.53
-1.43
-62.63
-0.19
--0.23
--14.2
--4.63
--8.08
-0.61
-0.58
--0.14
--2.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1571.179
-
-> <PUBCHEM_SHAPE_VOLUME>
-414.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996702.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996702.sdf
deleted file mode 100644
index 78d5934734f75c3de65d0dba29a65cf4dfbc3341..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996702.sdf
+++ /dev/null
@@ -1,359 +0,0 @@
-10456958
-  -OEChem-10052120443D
-
- 62 65  0     0  0  0  0  0  0999 V2000
-   -0.7848   -3.8184   -0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6119   -1.0739    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8628    0.0399    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9708    2.6215    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5842    0.5128   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7482   -2.2016   -0.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9719    0.3060    0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7885    1.0621   -0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7171   -0.3034   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7906    0.2793   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8909    1.6295    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4004   -0.9654   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7368   -1.6951   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4216    1.6415    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2306    1.0859   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6136    0.0902   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1857   -0.2788   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9612    0.3811   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8118   -1.0456   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5642   -2.6034   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6251    1.4221   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9940   -2.3512   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0161    1.3338   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2013   -1.6554   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0625   -0.0301   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4235    0.4674   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5768   -0.5818    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4309    0.3600    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5630   -0.1079    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4786    1.7634   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7566    0.6121    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6722    2.4834   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8113    1.9077   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7234   -1.2876    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5526    2.6654    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5192    1.0970    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8011    2.0964    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7331    2.2932   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5746    0.0693   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4870    1.7156   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8114    1.5018   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9284    1.4650   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2879   -2.0234   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3857   -2.9940   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1785    2.4131    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0638   -3.4345   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3027    1.8752   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5829    2.2544    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1170   -2.2346   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5078   -0.8133    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0811   -1.5510    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8309   -0.1697    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8396   -0.6365   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7313    0.9964   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8992    0.7476    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4827   -1.0999    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6273    2.2412   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7032    3.4893   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8196    3.4950   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7015   -1.5867    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4715   -1.9979    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0213   -1.3303    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 31  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 33  1  0  0  0  0
-  4 59  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 23  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 24  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 33  1  0  0  0  0
- 32 58  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10456958
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-15
-30
-27
-12
-11
-42
-20
-6
-35
-26
-29
-5
-14
-34
-28
-46
-39
-40
-52
-48
-43
-3
-41
-37
-21
-8
-22
-33
-44
-9
-7
-13
-19
-31
-45
-10
-38
-36
-16
-4
-18
-49
-32
-47
-51
-2
-25
-17
-1
-24
-50
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.57
-10 0.1
-12 0.12
-13 0.09
-14 0.27
-15 0.3
-16 0.09
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.54
-27 0.27
-28 0.27
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.08
-32 -0.15
-33 0.08
-34 0.28
-4 -0.53
-41 0.4
-42 0.15
-43 0.15
-44 0.37
-45 0.15
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.6
-56 0.15
-57 0.15
-58 0.15
-59 0.45
-6 -0.55
-7 -0.81
-8 -0.73
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 cation
-1 8 donor
-6 10 12 16 19 21 23 rings
-6 26 29 30 31 32 33 rings
-6 9 13 17 18 22 24 rings
-7 5 6 9 10 12 13 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-65
-
-> <PUBCHEM_CONFORMER_ID>
-009F8F7E0000000F
-
-> <PUBCHEM_MMFF94_ENERGY>
-136.618
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.984
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18333734620072639347
-10050765 1 18051410975152057244
-10165383 225 18411979148638764453
-10369192 42 18411418402319811469
-10674148 151 18334292094080012592
-11135609 99 8646477523315146009
-11135926 11 18187634817735537198
-11409948 35 17916872315044411718
-11828042 206 12175621759144843307
-12013929 2 18272653447000248744
-12089408 11 18334855057002543020
-12144603 126 18186518813944352202
-12838862 33 18340756092041668252
-13740195 50 18260551173235359275
-14251764 46 18273778251157771844
-14394314 77 18333725832527197632
-15247644 1 14779267518226264160
-15347591 1 18120094150961608420
-15461852 350 17274813701138919622
-1577012 14 18413101771053290526
-15890870 6 18411980252577241213
-16087824 20 18411418375833504628
-16992752 21 9223235156421483046
-18608769 82 18410860988917233851
-19302320 297 18260551156303962100
-19315958 150 18272373062397021294
-19611394 137 17823997808711354809
-21033648 29 18271515511234053265
-21792934 111 17774996905015662360
-21927370 108 13984655937106141422
-232437 2 18186802487559404432
-23559900 14 18059851826517054632
-24771293 8 18409731755793880269
-306946 40 16988269959778672440
-3092352 35 17458065988905699170
-335352 9 18413105082403997420
-4073 2 18113626685875220211
-54039377 194 8934997075029760225
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-656.3
-35.97
-2.7
-0.87
-51.08
-1.17
--0.19
--19.18
--10.73
--3.67
-0.43
--0.23
-0.08
-0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1422.816
-
-> <PUBCHEM_SHAPE_VOLUME>
-357.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996780.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996780.sdf
deleted file mode 100644
index 1a26da9e73933697b21cea8ad78bc5fa0607c6fc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996780.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-49830917
-  -OEChem-10052120443D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -2.8661   -2.6309    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9097   -1.2267   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7705    5.8389    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9002    0.8866    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7217    0.8415    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2626   -1.8936   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0199   -0.4113    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7370   -1.6193    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0808    2.1235    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3794   -0.5009    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1144    0.8002    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2194   -1.6025    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8842   -0.2878    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0363   -1.7334    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0771   -2.8543    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2783    2.7251   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3102   -2.9065    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1824    2.7702    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4779   -1.7885    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9007    3.9734   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0082    2.0551   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8051    4.0185    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3378   -0.1142    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1641    4.6201    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0930   -2.9081   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2537   -0.7214    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4757   -2.9113   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6293   -0.8224    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3394   -1.2095   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8199   -2.5105   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9427    0.4131   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5605    1.7872    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6279   -3.7828    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7818   -3.8815    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0919    2.3115    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1825    4.4461   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5634    1.1151   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0616    1.8566   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3143    2.6799   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0077    4.5172    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5478   -3.7616   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8433    0.1677    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0038   -3.7576   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2798   -0.0208    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6652   -0.3679   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7511   -1.0971    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9479    6.1046   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9113   -2.5317   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4852   -3.3625   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4017   -2.6453   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 47  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 27  2  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830917
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-8
-6
-10
-4
-9
-7
-12
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.15
-11 -0.05
-12 0.47
-13 0.03
-15 -0.15
-16 -0.14
-17 -0.15
-18 -0.15
-2 -0.43
-20 -0.15
-21 0.14
-22 -0.15
-23 0.71
-24 0.08
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-29 0.28
-3 -0.53
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-47 0.45
-5 -0.3
-6 -0.62
-7 0.1
-8 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 acceptor
-6 5 7 8 11 12 13 rings
-6 6 19 25 26 27 28 rings
-6 7 8 10 14 15 17 rings
-6 9 16 18 20 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.5936
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.695
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17832417605962056419
-10032420 55 17531513309727692811
-10050765 1 18121780793177585987
-102385 1 17904206184376162379
-10411042 1 18411419475286635818
-10670039 82 18118987801888608638
-10930396 42 18191276413416009394
-1100329 8 18409736196120157443
-11045515 52 18263364702794202193
-11049842 53 17466520313868720316
-11582403 64 16124144168055448033
-12058002 1 17415033276700448875
-12166972 35 18342458166644203195
-12516196 113 18412261714068020563
-12788726 201 18044093454164165954
-131258 43 18126876900596196006
-13140716 1 18336279959173118178
-13540713 4 17897728910739088339
-13540713 5 18130518539247698769
-138480 1 18410858806483010264
-14028597 1 17339880711911531152
-14068700 675 18201436969886732281
-14347332 77 18121497952042708898
-14394314 77 18338521811610417841
-14400156 266 18059028198087900285
-14415361 192 17314206935732154888
-14955137 171 18337409174710395419
-15131766 46 15983098645573676674
-15230672 131 17544196434649271684
-15439362 3 18193552500763739909
-15927050 60 17764592418636908670
-15961568 22 18411422817794097924
-16087824 20 17978514131789180169
-167882 2 18193556903057349345
-17980427 23 18059583460223376289
-17980427 26 17983289619050122917
-18336668 15 18186527578965281885
-18681886 176 18341886407623713043
-20238998 120 18411697660334306412
-20600515 1 18270698470967914358
-21049683 271 18260837024409250045
-21304253 13 18340209592187595609
-23559900 14 18338509854965122507
-23845131 108 16895401590211381472
-24204213 148 16549988329087474279
-24771293 8 18343579659745600216
-24771750 20 17975422617674031420
-249057 3 18411697657210113463
-25019877 29 17131830971464790750
-283562 15 18118687621559060186
-3178227 256 18263380161236186531
-3380486 145 18120671140672789777
-350125 39 17545045901067954210
-4017518 198 17763186135329910556
-4197921 191 18187651255398025534
-469060 322 18265905644470441920
-5171179 24 18337940256080703477
-6004065 56 18339357573380932551
-7399639 24 18057875862931689854
-9962374 69 18341325713134887295
-9981440 41 17472697408805352337
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-583.95
-11.72
-6.46
-1.13
-6.47
-10.25
-0.44
--15.44
-1.72
--4.12
-0.1
-0.09
-0.91
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1291.287
-
-> <PUBCHEM_SHAPE_VOLUME>
-312
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996791.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996791.sdf
deleted file mode 100644
index 8513b37851362f216bcbbba83a6311df1dcf4a4b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996791.sdf
+++ /dev/null
@@ -1,239 +0,0 @@
-49830624
-  -OEChem-10062121543D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -2.6757    3.3351   -0.0026 I   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6833   -0.2959   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0108    0.2080    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3091    1.5206    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1226   -1.9428    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5502   -1.7034   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6461    0.4067   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4428   -0.2291    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1805    0.2334   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1795    0.2358    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6385   -0.2187   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6379   -0.2150    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3654    0.2421    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1085   -0.6004    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2048    0.2440   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6465    1.5360   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4617   -0.3515   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3917   -2.4050    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4027   -1.3261    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1417    1.3271   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6771   -0.1640   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1401    1.3296    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6757   -0.1602    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6897   -1.3125   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1555    0.1665   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1530    0.1741    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6909   -1.3084    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4506    1.3353   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1331    0.0104    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4988   -3.4844    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5368   -0.0716   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6086    1.4167   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830624
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-7
-3
-6
-4
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.03
-13 0.28
-14 0.11
-16 0.32
-17 0.41
-18 0.47
-2 -0.68
-29 0.4
-3 0.31
-30 0.15
-31 0.4
-32 0.4
-4 -0.71
-5 -0.57
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 7 cation
-1 7 donor
-3 3 5 14 cation
-3 5 6 18 cation
-5 3 4 14 15 16 rings
-6 5 6 14 15 17 18 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AE000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.1234
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.099
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269253722296998864
-10366900 7 17988917877369649202
-10411042 1 18194402432184979595
-11132069 177 18343868826998155511
-11315181 36 18187083958309771332
-12107183 9 17757824529836891642
-12173636 292 18194401087406503301
-12236239 1 17676488341523439180
-12390115 104 18056489357062275449
-12403814 3 17385438813484669533
-12500047 106 18340482249548721220
-12553582 1 18336262452817906179
-13140716 1 18266182910500242025
-13538477 17 18186800309219746354
-13862211 1 18338515343991329223
-14386348 63 17775289374079657710
-15042514 8 18337115665499305411
-15375358 24 17988927781516923582
-16752209 62 18336255765574756313
-16945 1 18410575085201214049
-1741750 31 18196091045141378473
-17804303 29 18342174509512609737
-18186145 218 15213295378441426734
-19049666 15 17773886298310486206
-19141452 34 17774725372049504015
-200 152 16515399673029970156
-20279233 1 17703796933207963470
-20510252 161 18271807865642967129
-20645477 56 18340491058268455313
-21065201 7 18341332210950095650
-21267235 1 18335989769660531291
-22094290 60 18411420617974400224
-2297311 6 18341622533269162382
-23175994 123 17060624399595013712
-23366157 5 17754454882595247421
-23402539 116 18412820296255434407
-23557571 272 18273217461214548620
-23559900 14 18343588417463478486
-23598291 2 17532366453309255424
-2748010 2 17978238162653580997
-350125 39 18050293557372802187
-4214541 1 18410855422053906208
-474 4 17024602307405432636
-559249 180 18191020102383958434
-573450 72 18261104141631894032
-6049 1 17917709119457322512
-67856867 119 18116154562002494908
-7364860 26 17620478343189827181
-77492 1 17676207961710725920
-81228 2 18411709781095798481
-84936 182 17191216436336941689
-9709674 26 18272097054438937830
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-351.59
-9.11
-2.54
-0.98
-8.29
-1.14
-0
-0.17
--0.01
--4.44
-0
-1.07
-0.09
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-732.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996795.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996795.sdf
deleted file mode 100644
index 8872ec5243c62471e43b3fde3e12c9ff9a1307db..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996795.sdf
+++ /dev/null
@@ -1,482 +0,0 @@
-49830555
-  -OEChem-10062121543D
-
- 59 62  0     0  0  0  0  0  0999 V2000
-   -1.2399    3.0982   -0.8123 S   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5257   -2.7657   -0.3696 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2978    4.1041    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4654    3.4902   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5720    2.4081    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0639   -1.2428    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0208    0.3525    2.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2687    2.2810   -0.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6405   -2.0995   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1252   -3.4103    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7763   -1.3675   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3688   -3.2259    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0169   -1.1900   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4870   -2.5174    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1700   -0.2241    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6483    0.5676    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7898    0.0054   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7464    1.5886    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3661    1.8179   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8877    1.0263   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9774    2.0484    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2655    1.3223    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6859   -0.0424    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2762    1.5174    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4651    0.4449   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4863    0.8350    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6753   -0.2373   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9412   -0.7500    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6767   -1.0803    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4166   -1.1008   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8876   -1.7610    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6276   -1.7815   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3631   -2.1115   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8719   -2.3969   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3619   -4.1222   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3274   -3.8640    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0591   -1.9525   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4669   -0.3844   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1183   -2.6557    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7229   -4.2062    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8239   -0.7465   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7993   -0.4864    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8471   -3.1657   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3355   -2.3442    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4009   -1.3422    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1536   -0.5746   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3426    2.1991    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5997    1.1824   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6458   -0.3957    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6254    0.9375    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7149    2.0610   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1417    2.2051    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6900    0.2382   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2552    1.0426    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7719   -0.9381   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3319   -0.8552    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8944   -0.8381   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4577   -2.0245    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0019   -2.0491   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 33  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 49  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 47  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830555
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-36
-113
-90
-81
-61
-70
-47
-51
-41
-93
-67
-109
-38
-131
-98
-121
-23
-54
-129
-13
-125
-65
-60
-103
-134
-42
-108
-107
-97
-110
-87
-72
-64
-75
-9
-34
-106
-117
-79
-40
-130
-48
-127
-31
-20
-28
-135
-77
-128
-59
-49
-68
-124
-94
-120
-58
-37
-126
-83
-122
-133
-92
-78
-80
-96
-50
-45
-33
-85
-112
-111
-86
-99
-74
-88
-91
-62
-52
-84
-21
-10
-119
-89
-105
-123
-16
-116
-44
-56
-102
-43
-132
-100
-114
-57
-136
-30
-8
-6
-63
-82
-66
-95
-118
-39
-73
-115
-27
-76
-101
-71
-55
-18
-104
-5
-32
-19
-26
-138
-25
-46
-15
-69
-29
-7
-24
-17
-12
-35
-14
-137
-11
-22
-4
-1
-3
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.45
-15 0.1
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.01
-2 -0.19
-20 -0.15
-21 0.72
-22 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-29 -0.15
-3 -0.65
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.19
-4 -0.65
-45 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.57
-50 0.4
-51 0.42
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.87
-7 -0.9
-8 -0.79
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-6 15 16 17 18 19 20 rings
-6 22 23 24 25 26 27 rings
-6 28 29 30 31 32 33 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.9395
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 18334287700307947547
-10952577 141 15938078991718741437
-11135609 201 10519714367181871117
-11273773 46 18335417994214032879
-11393246 34 18411699872199772133
-11409948 8 18130212836692924074
-117089 54 18410298016481537242
-11756154 67 18409732889180235135
-11761917 87 18116443725392840827
-11963148 33 18337667496099402046
-11973864 48 17418100885348044846
-12013929 27 18262805052346498750
-12013929 94 18341049637285118770
-12047536 79 14475863809234542947
-12342043 65 18271798038863568376
-12539747 164 18334019380931680569
-12895837 130 7997964670263047721
-12988421 55 12319457654029182705
-13383665 225 14708301723616778807
-13631057 29 18334574595189916104
-13673619 4 18342173371320331064
-13782708 43 18410854318605942528
-13947947 140 18201720639275719839
-14068700 675 18187083948860494644
-14359421 15 17894905244161199779
-14565420 104 11671522096590968053
-14931854 50 17022617585257254945
-15064986 96 16414929521709278693
-15152005 77 18201717371280849455
-15183329 4 16008754559743702480
-15350500 55 9727641604827216531
-15510800 12 18413666915671482175
-15685185 35 9079113354592084267
-15773216 30 18192153913826958020
-15803439 3 14562529595762628832
-16120349 189 9223234048388505449
-16120349 21 18411141347107229033
-16126227 98 9295290547631402167
-16992779 147 16198723930910150592
-16994733 274 9007068946351135893
-1768 4 8142089797436941975
-18643901 69 18334012770512619405
-19246450 95 16845300402346434105
-19302320 297 10952045676134298626
-19438510 23 8754557862805225193
-19841028 212 18335982072815029187
-2026 5 18411698743104408674
-20691028 202 10159703516291965994
-20982279 24 17460603757145595363
-21307412 95 17821731689160440315
-21424621 283 9727642708496434301
-21585481 104 15358522056956930503
-21585483 132 17533199892167628802
-23523788 1 17632311059267250391
-25242607 90 18342731966340548643
-25269216 80 16370723734709789911
-255183 451 18334013913090627524
-270888 7 9439412323839157801
-3383291 50 18272649064900295982
-3862424 121 17823431567911456443
-393628 194 9655571911745590715
-406291 66 18341611564007883423
-4107672 100 17458896051808332189
-42767 28 15213305260924142340
-4330586 98 17677064516198324430
-4339292 15 18335414643864910574
-439807 62 18408321098932813615
-4461854 278 17346878975085522750
-44880168 125 18129649915659957511
-4516262 110 9439139611339315827
-474113 269 17846490470672441765
-484985 159 18339640036864805073
-5372103 7 10665221553631171235
-54039377 194 18341896286316895742
-5470011 282 17821730580525913662
-5718773 13 18412824698533816850
-57303763 176 18273213064370544757
-58260988 114 18201163156773611777
-6009941 240 17631454462268386881
-636775 8 18341054030693563838
-6691757 9 13973954390169499741
-6700243 42 17983606034477330660
-6712543 237 16200439100076978055
-9896288 288 17986959557325294569
-9980921 177 9871203696211336020
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-643.15
-28.04
-4.2
-1.6
-17.31
-1.28
-0.15
--39.28
--0.92
--3.42
--0.41
--0.16
-0.54
-1.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1379.533
-
-> <PUBCHEM_SHAPE_VOLUME>
-358.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996817.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996817.sdf
deleted file mode 100644
index b5ecfc8c6609ec2d1135d54e4aa657364f8a279f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996817.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-49830455
-  -OEChem-10062121543D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    0.2370   -1.5326   -0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1326    1.6504    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8448   -0.6523    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9910   -2.2129   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5288    0.1133   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9291    1.3985    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8999    0.3040    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0586   -3.0723   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0885   -1.2048   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5485   -2.9151   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4513    1.7793   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9407    2.3258    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7717   -2.5140    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0481    2.4884    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1963    1.4414   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2763   -2.7119    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2953   -1.8786    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3900    2.8595    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5379    1.8123   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1349    2.5215   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3039   -4.1329   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4163   -2.5393   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0829   -3.3375   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1848   -3.4550    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9274    3.4061    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4000   -3.0099    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5637   -1.4433    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0426    2.0793    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6864   -2.1999   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7666   -2.3062    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5290   -3.7745    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4868    2.7576    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7481    0.8930   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9926   -2.7094    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8552    3.4104    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1180    1.5493   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1798    2.8099   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830455
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-13
-9
-12
-2
-14
-8
-3
-7
-10
-11
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.36
-10 0.28
-11 0.05
-12 -0.3
-14 -0.15
-15 -0.15
-17 0.47
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-25 0.15
-28 0.27
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.62
-6 -0.05
-7 0.11
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 16 hydrophobe
-1 2 cation
-1 2 donor
-3 3 4 17 cation
-5 2 5 6 7 12 rings
-6 11 14 15 18 19 20 rings
-6 3 4 5 7 9 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.4017
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.637
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18267588094586535647
-1100329 8 18194969539407715681
-11578080 2 17386554778531101694
-12553582 1 17980213993053092718
-12592029 89 18193284224094760891
-13027679 85 17980191989872734276
-13140716 1 18338244773783024523
-138480 1 18338797815088806994
-13941206 138 17753911698824387116
-14022349 108 18339090370912557443
-14790565 3 17187853017530378896
-14844126 61 16968560375746634904
-14955137 171 17692557523759473201
-15006816 218 18340204197618591570
-15420108 30 17695098825802703859
-16945 1 18121784091321656869
-18336668 15 18114467739266197518
-19591789 44 17906739459118565490
-20028762 73 16830391350417274487
-20510252 161 17912654789111527609
-20600515 1 17979920402179283924
-20642791 178 18189912932491695220
-20905425 154 18341343261299581502
-23366157 5 18113905956857922278
-23419403 2 18042943454942643983
-23557571 272 17837776629999986534
-23559900 14 18340474586968258793
-2748010 2 18123200253565483415
-350125 39 18265059029328820077
-43471831 8 18265614479635872179
-57091435 65 18338232786271189306
-58807428 26 18124601039721310979
-59755656 215 18120653802058763599
-7364860 26 18412263934533924858
-81228 2 17402066495275959858
-8809292 202 17694794312393901036
-90316 7 17684638836357656026
-9709674 26 17408814666492869500
-9925002 15 17771315803302712774
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-6.08
-4.87
-0.94
-0.19
-1.33
--0.08
-2.23
-0.81
--4.3
-0.4
--0.67
--0.34
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-848.675
-
-> <PUBCHEM_SHAPE_VOLUME>
-212.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996831.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996831.sdf
deleted file mode 100644
index caeede3bf99b9045df6a5965f2e9718e3a0754d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996831.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-4982682
-  -OEChem-10052120443D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -3.0995   -2.3382    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1809   -2.4265   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2918    1.1022    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0521   -0.1271    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8962   -0.7978    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4113   -0.7665    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1686    1.3684   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3426    0.4159    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6399    1.5795   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7336   -2.2969    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2312   -2.5802   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5606   -0.2142    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3810   -1.2217   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7142   -0.8717   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0535    0.4901   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0101    1.4519    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7155   -1.9324   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3950    0.9043   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3633    2.7973    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7156    2.2586    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6994    3.2049    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5182   -1.5189    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6268   -1.2241   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5477    1.8163   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9377    1.8238    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4379    0.6130    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3449    0.2408   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7940    1.5265   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0085    2.5495   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3243   -2.8134   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0524   -2.6624    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1482   -3.2349    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0502   -3.0432   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2136    0.1900   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5871    3.5596    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7546    2.5737   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9427    4.2631    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7722   -3.0510    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4982682
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.65
-10 0.14
-11 0.14
-12 0.34
-13 -0.14
-14 0.09
-16 0.31
-17 0.63
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-3 -0.62
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.5
-4 -0.28
-5 -0.17
-6 0.14
-7 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-3 1 2 17 anion
-5 4 6 7 8 9 rings
-5 5 10 11 12 13 rings
-6 15 16 18 19 20 21 rings
-6 3 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-004C079A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.2974
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.781
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18269815615857296458
-10411042 1 17978791538682580223
-10493431 412 18340775819348899753
-10498660 4 18410291419585681676
-10616163 171 18411138021842615014
-10646746 165 18411419493130844524
-10670039 82 18189911966773245084
-10871710 139 18338802332909073533
-10967382 1 18194682562071398985
-1100329 8 18411422851542731505
-12107183 9 18046616803801884594
-12173636 292 18411695483044071252
-12390115 104 18270419242734236576
-12403259 226 18271239547122525688
-12403259 415 18059574733050453712
-12403260 363 18337100272383411062
-12553582 1 18195519522718239835
-12788726 201 18263077885162941050
-13140716 1 18339088210670699041
-138480 1 16897646788722999375
-14787075 74 17390794731844545490
-14790565 3 18194415608838617257
-15196674 1 18410575106865941620
-16087824 20 18412260620306925605
-16752209 62 18339913913695800298
-16945 1 18266740186459019047
-17492 89 18409449176794978234
-19591789 44 18195247942976335936
-20510252 161 18341898532167865096
-21029758 11 18195240246706366255
-21041028 32 18119541070500096675
-21236236 1 18412544331484361258
-21267235 1 18337398235107023030
-21501502 16 18337663118651430106
-22182313 1 18199768984455840022
-23227448 37 18411699850735836340
-2334 1 18194683893896486537
-23366157 5 18042690494834345210
-23402539 116 18270394022475297582
-23557571 272 18271816743202782646
-23558518 356 18187937174595178098
-23559900 14 18200312096851944190
-2748010 2 18196075867106509161
-283562 15 18338231669268546827
-335352 9 18194401087743730102
-34934 24 18409164385981344715
-350125 39 18338803423926088817
-4214541 1 18410573964272979948
-474 4 17821738217162537564
-5104073 3 18409163312513704770
-58051976 378 18412823560472764220
-633830 44 17625538982832628437
-7097593 13 17680974215921610826
-7364860 26 18052538764433033990
-7808743 9 18410572856092647336
-9709674 26 18270121201757364110
-9981440 41 18335978692633868482
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-415.45
-8.54
-3.52
-0.71
-8.54
-0.05
-0
-3.12
--0.05
--3.28
--0.04
--0.2
--0.2
--0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-933.307
-
-> <PUBCHEM_SHAPE_VOLUME>
-221.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996837.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996837.sdf
deleted file mode 100644
index 5cbaf1d361a7a2f5c0475858b392cf038c700cdd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996837.sdf
+++ /dev/null
@@ -1,195 +0,0 @@
-49831039
-  -OEChem-10062121543D
-
- 24 25  0     0  0  0  0  0  0999 V2000
-   -0.5859    1.7036   -0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6083   -0.7906    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1688    1.0911    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8868   -0.0684    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0307   -2.2121   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5172    1.5007   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6878   -0.4671   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8395    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9460   -1.0345    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6230   -0.9234   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4654    0.1868   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3441   -2.4499    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8509    2.3616    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8935    0.2431   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9548   -2.9599    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4332   -2.5661    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9574   -2.9597   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4722    2.4166    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4705    2.4180   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1234    3.1760    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3837   -2.9944   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0116   -2.4757   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5287    1.5800    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9862    2.3656   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831039
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.08
-10 0.08
-11 -0.05
-12 0.18
-13 0.26
-14 0.71
-2 -0.57
-21 0.4
-22 0.4
-23 0.37
-24 0.37
-3 0.31
-4 -0.71
-5 -0.88
-6 -0.8
-8 -0.11
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-5 1 7 8 10 11 rings
-5 3 4 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.907
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.751
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18408882945095619893
-10967382 1 18410575127618039620
-10980938 120 18410012169127606728
-11471102 20 18265891367782644213
-12423570 1 12460248034932530922
-12524768 44 18334575754424728694
-13140716 1 18338230595884996896
-13380535 21 18337684125351987182
-13380535 76 18336823220774804362
-13897977 150 18338514243640710581
-14144814 61 18410573994005155953
-14325111 11 18410573981236460869
-14648413 74 18408889550818377978
-14897335 6 18339637961856985212
-15442244 35 18196092144631569505
-16945 1 18410855451865313804
-18186145 218 18342462495675753605
-193761 8 18338799025990230414
-20645477 70 18411413986872267807
-20871998 22 17981888545347555910
-21501502 16 18339635754117337478
-2334 1 18050568744464585448
-23402655 69 18342449366403750813
-23463225 33 18338798905630691999
-23552423 10 18408886243545892846
-23559900 14 18343018853455736170
-2748010 2 18336263453376357669
-3071541 12 18411423895177040652
-5084963 1 18058163929912456043
-528886 8 18267298918754620808
-53812653 166 18127409179513033136
-63268167 104 18341615901797641401
-7364860 26 18341894078534685646
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-266.17
-5.17
-2.5
-0.59
-2.78
-0.21
-0
--0.75
-0.01
--1.54
-0
--0.02
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-570.311
-
-> <PUBCHEM_SHAPE_VOLUME>
-151.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996923.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996923.sdf
deleted file mode 100644
index 5b77eaac5143aa4dc3c0284dc31e546b092b56b0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996923.sdf
+++ /dev/null
@@ -1,153 +0,0 @@
-417428
-  -OEChem-10062121543D
-
- 14 15  0     0  0  0  0  0  0999 V2000
-   -2.9202   -1.6006    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9202    1.6007   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2153   -1.1528    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2154    1.1528   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8894    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9387   -0.7351   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9388    0.7351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2521   -1.4851   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2520    1.4850    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4265   -0.7103    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4265    0.7104    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2549   -2.5684   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2547    2.5683    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9030    0.0000    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-417428
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-14
-1 -0.18
-10 0.18
-11 0.18
-12 0.15
-13 0.15
-14 0.27
-2 -0.18
-3 -0.71
-4 -0.71
-5 0.57
-6 0.29
-7 0.29
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-4
-1 3 acceptor
-1 4 acceptor
-5 3 4 5 6 7 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00065E9400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-25.3248
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-20.478
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11206711 2 18337673117535346365
-12423570 1 17845381109730224375
-13380535 21 18339656537616836271
-13380535 76 18268143167733505399
-14325111 11 18410575080415811745
-16945 1 18410853248320224645
-19973954 147 18410576201417970389
-20871998 184 18201721777589369855
-21040471 1 18410575058977833568
-21501502 16 18409448089550125317
-23235685 24 18267859493359142113
-2334 1 18410574019590317285
-23402655 69 18197201578462377517
-23552423 10 18260832600492714510
-23559900 14 18271529690023767214
-241688 4 18408321085947652585
-2748010 2 18411699889406008749
-5084963 1 18272374216930587035
-528886 8 18339073792064267209
-6333449 129 18412259523961259981
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-215.17
-4.22
-1.95
-0.6
-0.11
-0
-0
-0
-0
-1.07
-0
-0.08
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-449.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-124.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996931.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996931.sdf
deleted file mode 100644
index dcd48cf54bfa526b3ec6a9d17f82744404eec000..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996931.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-49830497
-  -OEChem-10062121543D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-   -3.6298   -4.6736    0.6577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5197    4.3173    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5282    1.2734    1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7995    1.6038   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0539   -0.9048   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1859    2.0185   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.0711    1.0684   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3228    3.4549   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9615   -0.3722   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0828    1.2628    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3365    0.8847    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0042   -1.2066   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8167   -0.8682    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0014    0.1745    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2751    1.0687    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7303    0.3457   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9024   -2.5370   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7152   -2.1986    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6075    0.7136    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0628   -0.0094   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7580   -3.0329    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3836   -0.1936   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1712   -0.6123    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9295   -0.1302   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4884   -0.9537    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2575   -0.4932   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5102    1.9946    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1198    1.3874   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8070    1.1319   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3623    3.7926   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9860    3.5410   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3522    1.6311   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3355   -0.8354   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5646   -0.2268    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9892    1.4973    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0271    0.1517   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1520   -3.1756   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3877   -2.5712    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3088    0.9027    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3170   -0.4586   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6335    5.2172   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8017   -0.7119    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3808    0.2140   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1429   -1.2933    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7332   -0.4547   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 25  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830497
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-27
-19
-21
-7
-23
-32
-18
-16
-15
-10
-33
-2
-31
-24
-22
-11
-28
-26
-6
-14
-3
-5
-8
-9
-13
-30
-25
-12
-29
-4
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 0.54
-11 0.09
-12 -0.15
-13 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.68
-20 -0.15
-21 0.18
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-3 -0.57
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 0.3
-7 0.14
-8 0.28
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 11 14 15 16 19 20 rings
-6 5 22 23 24 25 26 rings
-6 9 12 13 17 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.3874
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.6
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 18197775506230569901
-11056379 131 18409731729438675909
-11135609 12 18272102598856269770
-11135609 99 18269830914616284838
-11524674 6 17561081393654384447
-11796584 16 18410289190714108090
-11809386 21 18335414651864157666
-12633257 1 16414643807510428735
-12788726 201 18187641397572102801
-12969540 114 14706924055981793770
-13009979 54 18187369891003437565
-13257819 37 18043510752410576525
-13402501 40 18059859471669819263
-13941219 33 16988854864455027135
-13994607 96 8502378815350590947
-14114206 34 18115846629742157351
-14211702 104 18200600190405374566
-14251740 79 18260830423039631283
-14251751 18 18412543245322040890
-14251757 5 18409166623553960299
-14251764 30 17825116058791638331
-14856354 85 18409735083649970055
-14950920 106 14907616890844862555
-15183329 4 16153422853455171466
-15230672 131 18121218680320768230
-15250474 111 18114450164023041898
-15361156 5 18059570321570895205
-15439362 3 17326605909136034997
-16990350 14 16756067061761607736
-17844677 252 18410573994285263396
-18927931 339 18341893000255392679
-20505436 4 17459750307544395633
-21307412 95 18266448979873172903
-21360442 43 18335707113726401010
-23198884 109 16805605875592369715
-23379529 103 18194122043317861443
-23466295 7 18337959016729681723
-23559900 14 18341883134515469232
-249057 3 18408600332195682501
-4015057 19 17273953870710365969
-4058900 60 17622170066320526065
-4073 2 18060139795974569736
-4409770 3 18335976503033561757
-445580 160 18343869905220070318
-484985 159 18272375282874053355
-5104073 3 16414638138971418610
-531348 171 17532643542971297876
-5326457 24 18114457856330535226
-5372103 7 13325474458880717059
-57307002 85 18059587883559981774
-59755656 520 18057054505769673889
-6371380 46 18273213080769744601
-6700243 42 17984176770604819484
-70634741 139 18339929311633292432
-9862886 166 18412825798303978802
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-515.24
-15.24
-4.05
-1.44
-23.68
-0.56
--0.16
-8.72
-2.44
--9.58
--0.32
-0.78
--0.12
-1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1102.939
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996979.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996979.sdf
deleted file mode 100644
index 6a9f62c39effb39427a16a885a39478f6a32421a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996979.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-49830278
-  -OEChem-10062121543D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    3.8391   -1.6742    1.0629 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3728    2.6010   -0.9536 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3922    1.2778    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4809   -2.8548   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1461   -3.4453   -0.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6546   -1.0486   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0270   -1.1674   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3460   -0.6440   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1460   -2.5477   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7296   -0.6325   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7954    0.7121    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2195   -1.7052   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3431   -1.5181   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0800   -2.8751   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5866    1.0821    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4416    1.6604   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0943    0.2770    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0243    2.4004    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8791    2.9787   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5689    0.4588    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6706    3.3487    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3794   -0.5434    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1422    1.6312   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7634   -0.3731    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5260    1.8017   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3366    0.7995    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6356    0.4373    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3002   -1.7533   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8618   -3.7864   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8966   -3.5905   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8697    0.3597    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8285    1.3908   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3643   -1.7725   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6395    2.6888    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6043    3.7171   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0112    4.3752    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3941   -1.1534    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9721    2.7146   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4140    0.9322    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830278
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-7
-11
-9
-6
-5
-10
-8
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 -0.15
-11 0.05
-12 -0.3
-13 0.12
-14 0.16
-15 -0.15
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.09
-21 -0.15
-22 0.19
-23 0.19
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-5 -0.57
-6 -0.55
-8 -0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 4 7 8 9 12 rings
-6 11 15 16 18 19 21 rings
-6 20 22 23 24 25 26 rings
-6 5 7 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.7382
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18272095968376630025
-10411042 1 17835801177209826903
-10595046 47 18264204884697357990
-10670039 82 18411979204024926756
-11101153 10 18194962074575447501
-12107183 9 18191859029645266618
-12390115 104 18342750597892308555
-12422481 6 17969215647186844420
-12978246 48 18337393742803632537
-13073987 5 18337105769857478962
-13785724 45 17833828266881700658
-14251764 75 17983868783243642633
-14294032 229 18060420227559531695
-14347329 18 18341888589223746608
-14466204 15 18411976949346373312
-14713325 29 18337396032379657291
-14790565 3 18409168831314603110
-14950920 106 16950289524191529009
-15021287 119 17458060478478840052
-15183329 4 18334853935752328196
-17844677 252 18337114578740119492
-19246450 95 17537688046827909938
-20715895 44 18195806267350628561
-21033648 29 17560504192899163818
-21033650 10 18192737694128054502
-21236236 1 18412260662127502605
-21279426 13 18200882768887441262
-21421861 104 17896307036024468194
-2303208 19 13407069272348277672
-283562 15 18410570730516612071
-350125 39 18412826919585556523
-4015057 19 12319442338302314918
-4144715 1 18408612469852414586
-4197921 191 18188491388553249964
-4214541 1 18410008883741258942
-5104073 3 18261384581695612186
-5283173 99 18270961349295792720
-5372103 7 17388516248264402957
-6327066 14 18264482902473750837
-6328613 192 18334860567409089468
-636775 72 18124030402727041416
-6371009 1 18339065082118523941
-6700243 42 17409407230055906735
-7226269 152 17988924444628275144
-7808743 9 18411699876874632289
-9981440 41 18409733941705724843
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.71
-14.41
-4.01
-0.89
-13.42
-0.51
--0.1
--10.05
--2.13
--4.87
-0.54
--0.37
--0.35
--1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1126.976
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1996980.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1996980.sdf
deleted file mode 100644
index a6ca265e9b884eb7762d50fbce86d81de2ed10fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1996980.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-49830308
-  -OEChem-10062121543D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    3.6980   -4.7855    0.6219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9918   -0.4470    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1920   -2.1498   -0.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5141   -0.2452   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6608   -0.9129   -0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6899   -3.3223   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7832    2.1599    1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8689    1.8946    1.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2726    3.8284    0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9600   -0.9533   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7436   -1.4412   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0993   -1.2720   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4706   -0.3403    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2398   -2.0660   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5957   -1.1564    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5820    0.1549    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1092   -2.1273   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2233    1.4259   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9308   -0.9280    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5367    0.3565    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9590   -3.2636    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6368   -2.0839    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3093    1.5885   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5015    0.5754    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1552    2.5264    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4232    3.3903    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4792    2.0287   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5604    3.3686   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4505    4.1969   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3136   -0.2245   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4197   -2.1603    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5016   -0.3298   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7173   -1.8290   -2.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6631   -0.2147    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8472    0.6688    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0631   -2.1601   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8910   -3.0852   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1849   -2.1098    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9648   -0.6260    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6260   -3.0596   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2268    0.3490   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0050    1.1339   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4795    2.0372   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0393    2.3939    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6614   -2.0907    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9626   -0.0730    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5590    2.3353    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8423    3.9167    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7087    4.0605    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2474    3.1801   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7949    1.3600   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9401    3.7556   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5268    5.2444   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 46  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830308
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-11
-29
-13
-26
-42
-31
-59
-50
-52
-14
-6
-39
-43
-55
-49
-38
-20
-56
-16
-60
-15
-36
-48
-35
-12
-61
-10
-47
-22
-24
-4
-53
-21
-19
-27
-18
-40
-34
-45
-57
-23
-25
-5
-54
-30
-41
-9
-3
-2
-46
-62
-37
-44
-32
-17
-33
-51
-28
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.37
-11 0.3
-16 0.57
-17 0.72
-18 0.33
-19 0.36
-2 -0.57
-20 -0.05
-21 0.49
-22 -0.15
-24 -0.3
-25 0.11
-26 0.27
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.87
-4 -0.73
-40 0.4
-41 0.37
-44 0.36
-45 0.15
-46 0.15
-47 0.27
-5 -0.62
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 -0.9
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 cation
-1 8 donor
-1 9 acceptor
-4 3 5 6 17 cation
-5 8 20 23 24 25 rings
-6 10 11 12 13 14 15 rings
-6 5 6 17 19 21 22 rings
-6 9 23 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.2663
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.16
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10763959 59 18199757942448018471
-10917259 69 18048603905083174772
-10937287 8 18049161369771007774
-12061779 8 16986906526162459609
-12107183 9 18196931072547316843
-12422481 6 18040711468346085357
-12633257 1 17095796745437663418
-13785724 45 18124318199056523246
-13878862 14 18267847416369938229
-14114211 80 17899709143627466484
-14251764 75 17974013048152542476
-14790565 3 18123190361892401253
-15348495 7 18187655665749268355
-15439362 3 18268153231511884148
-16992787 43 18409736141446547686
-17810953 82 18411139147076788228
-20511986 3 17845924216839584809
-20715895 44 18412544284635762873
-21315764 268 18190743034275789117
-21792938 324 17977080389694208536
-22122407 14 18340218392928675585
-23522609 53 11603963566985382495
-23559900 14 18335704905664785611
-245318 6 18262528124790497541
-24771293 8 18199444681315681890
-373842 8 18338235939094292937
-397830 11 18187096074665832099
-4144715 1 18260561026217526947
-439807 62 8934994872735131569
-4408954 64 17027946737976535384
-4409770 3 17040630592809879238
-474 4 18265321992822281886
-5104073 3 18333731304363720659
-57724786 102 18411696561239085423
-6058803 2 18200010950271650791
-633830 44 18270400632646250814
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.94
-15.65
-5.82
-1.39
-31.95
-1.09
-0.31
-12.54
--6.37
--7.71
-0.49
-0.25
-0.24
--2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.39
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997007.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997007.sdf
deleted file mode 100644
index b7b4371ae2a95744c0d258fb3ff7553e69725f8f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997007.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-49830532
-  -OEChem-10062121543D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-    4.4838    1.9250    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6448   -1.6430    0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1976    0.4472   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9227   -1.4285    0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2428   -1.7010    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3597   -0.1721    0.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5603    0.2651   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3967    1.0259   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4023   -1.0693    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3862    2.4701   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9514    0.4871   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1951   -0.8625    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5948   -0.7053   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3777   -0.8947    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7486    0.2272    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9583    0.1626    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1685    3.3775    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4032    0.1249   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5880    0.4521    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4575   -1.7129    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8782    0.9807    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7477   -1.1842   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3034    0.7138    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3570   -1.2856   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3220    2.7486   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5855    2.6446   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4389    1.4126   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8322   -2.6084    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6429   -0.9691   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9623   -2.4369    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8190    1.2564    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2616   -0.4223    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2123    3.1637    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1649    4.4270    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9636    3.2425    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9072    0.8063   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4481    0.4464   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2133    1.1143    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3055   -2.7621   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1690   -1.1410    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0232    2.0290    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5547   -1.8487   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3283   -1.6125   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8318   -1.9994   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8907   -1.3222   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 27  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830532
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-65
-27
-52
-61
-25
-60
-47
-35
-91
-76
-74
-69
-9
-90
-42
-45
-58
-86
-66
-21
-20
-79
-71
-53
-10
-67
-70
-96
-39
-14
-95
-40
-59
-24
-62
-23
-87
-31
-6
-17
-49
-26
-92
-78
-34
-73
-36
-41
-16
-80
-64
-44
-89
-82
-75
-3
-38
-12
-88
-37
-83
-2
-57
-50
-93
-18
-56
-5
-7
-68
-11
-4
-81
-46
-30
-85
-13
-54
-28
-63
-72
-94
-84
-8
-32
-29
-55
-33
-43
-22
-97
-77
-15
-19
-48
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.14
-11 -0.15
-12 0.72
-13 -0.3
-14 0.1
-15 0.3
-16 0.09
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.54
-27 0.15
-28 0.27
-29 0.15
-3 -0.62
-30 0.4
-38 0.15
-39 0.15
-4 -0.6
-40 0.37
-41 0.15
-42 0.15
-5 -0.57
-6 -0.73
-8 0.17
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 17 hydrophobe
-1 2 donor
-1 24 hydrophobe
-1 4 donor
-1 6 donor
-4 3 4 5 12 cation
-5 2 7 9 11 13 rings
-6 14 16 19 20 21 22 rings
-6 3 5 7 8 9 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-61
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.4878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.862
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18047191037020098435
-10591671 39 18260552233712466470
-10638233 991 16660651773815231596
-10670039 82 18334296431559475780
-10730089 173 18408601461702801065
-11315181 36 16660367000171807027
-11524674 6 16702020911226200967
-11578080 2 16952228938665469015
-11719270 70 18201717341342489742
-12107183 9 17613423455283291027
-12166972 35 18334577966766156468
-12236239 1 17095516292621003787
-12616971 3 14261345882146330496
-13533116 47 16805587149814327114
-13668630 136 17203895171415146174
-14251764 18 17894343389718875826
-14931854 50 18340476773566009701
-14933364 13 18409167727381381500
-15119646 104 15123519073408212046
-15183329 4 18334860498588911514
-15196674 1 18337386042084870105
-15419008 47 17989198257510262096
-15537594 2 12679465278680990757
-15778101 99 18341334371192551793
-15961568 22 18260830384295164005
-18681886 176 18336822091309305424
-19611394 137 17823711948098378811
-20281389 69 17676481749075947444
-21150785 3 18113623400340646460
-21236236 1 18411136909430488593
-21267235 1 18336267929222728051
-21279426 13 18269839710296934558
-21315759 40 17313098649385394954
-21315764 268 18334566980097440508
-221357 26 18343861125789737913
-22224240 67 12035447255154785192
-2297311 6 18410856577400095905
-23402539 116 18335412513265791151
-23559900 14 18411412946972925185
-3004659 81 18408040728337607072
-335352 9 18335695045495404029
-350125 39 18409726257718802145
-3545911 37 18409445894864223547
-4073 2 17749392624235242162
-4325135 7 18409727374594759647
-445580 37 18333736792777614532
-5104073 3 18338228250463666611
-54446538 1 18333447655758803452
-59755656 215 18410012126653025206
-59755656 520 17240475944477513259
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.13
-19.48
-2.3
-0.86
-19.71
-1.58
--0.14
--1.63
--4.93
--2.52
-0.02
-0.81
-0.02
-0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.213
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997023.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997023.sdf
deleted file mode 100644
index 11d340e27af459572fe94757a0dca73ae415a80d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997023.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-13084523
-  -OEChem-10062121543D
-
- 29 30  0     0  0  0  0  0  0999 V2000
-   -4.3758    0.0972    0.0381 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9703    2.2823   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5056    1.8900   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1931   -0.3732   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1642   -2.5286    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4919   -0.0300   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3050    1.7516    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5652   -1.3156    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0948   -0.0916    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0397    1.0737    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9607   -1.3767    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6760   -0.1692    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6278    1.1058   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0045   -3.4896   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0945   -2.8106    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0261    2.1123   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2941    1.1059   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7723    0.7664   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4864   -2.3268    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1832    2.0891   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0331   -2.9980   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9618   -4.0127   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7892   -4.2446   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1202   -2.8758    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8498   -3.7770    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0600   -2.0647    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9787   -0.9190   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8167    3.1738   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4688    1.7043   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13084523
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 0.18
-11 -0.15
-12 0.04
-13 -0.15
-14 0.37
-15 0.37
-16 0.14
-17 0.63
-18 0.72
-19 0.15
-2 -0.57
-20 0.15
-27 0.37
-28 0.15
-29 0.5
-3 -0.65
-4 -0.57
-5 -0.84
-6 -0.55
-7 -0.51
-8 0.1
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 acceptor
-3 3 4 18 anion
-5 1 7 10 12 16 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00C7A76B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.9473
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17258215701540836510
-10922049 32 18410298016386266923
-10967382 1 18338234856012564665
-12035759 4 18127383809494747951
-12173636 292 18339076102704178524
-12346645 44 18410292497585296225
-12500047 106 18270115850655367952
-12592029 89 18334859381106397130
-12644460 14 18118410548844226267
-12788726 201 17831009492360452970
-13380535 76 18408042888321093467
-13544592 145 18271537433533089556
-138480 1 17762619490707244366
-14022349 108 18264491676395195059
-14178342 30 18050267457220574144
-15042514 8 18121504823641963139
-15196674 1 18410293614118732456
-15309172 13 18410019852940208921
-15475509 8 16261535348922212293
-15536298 74 18269554940294454007
-16945 1 18410009910518036955
-18186145 218 18201734941516425680
-19591789 44 18267585882905270531
-20510252 161 18270405034644675137
-20645476 183 17898027942829227516
-20645477 56 18339360889464826880
-20645477 70 18194395598944083871
-212916 134 18271224098156882392
-21478907 32 17764304337948437807
-21501502 16 18267015064777387283
-21524375 3 18408604777159032279
-23366157 5 17969790661408319163
-23402539 116 18271237326302738893
-23419403 2 17542839314137909931
-23558518 356 17974563908109777922
-23559900 14 18053378799548101135
-25147074 1 18200019631100992965
-257057 1 17117473819022027559
-2748010 2 18338250335317578527
-298252 57 18408041835885164922
-305870 269 18335983081979226179
-3071541 12 18052544270359372911
-3091708 16 9193251448636236747
-352729 6 18338243789834788127
-43471831 8 18335136479606508219
-474229 33 18338237171596198579
-5104073 3 18408885152735184720
-532947 4 18200040512858206846
-6138700 20 18194970639257557766
-633830 44 18342739585385457908
-69090 78 18340485668094541676
-7364860 26 18196655090390373695
-81228 2 17688859152700139251
-81539 233 18261956245541720391
-9709674 26 18198911499215521318
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-341.73
-7.43
-3.35
-0.73
-1.56
-2.62
--0.02
--5.52
-0
-0.91
-0.25
-0.05
-0.44
--0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-719.272
-
-> <PUBCHEM_SHAPE_VOLUME>
-194.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997025.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997025.sdf
deleted file mode 100644
index 6cbf9cb7c93eeabe7db0b008097eb1b7089fbe4c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997025.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-16665630
-  -OEChem-10062121543D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-    0.2378    1.5394    0.9462 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7703    2.5478   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6600   -0.2355    1.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8136   -1.8207    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0162    0.3874   -0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4864    2.7291   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5718   -0.3665   -0.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.0488    0.8053   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1974   -0.2860    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5733    0.8893   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1188    0.9187    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0573   -0.4491   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3221    0.5995    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4006   -1.5728   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2735   -0.5994   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9303    0.5242    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0088   -1.6480   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1657   -0.6817   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1451   -1.4739    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2982   -0.0936   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5409    0.5410   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2886   -2.2851    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6684   -0.2817    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5468   -1.6698    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6601    1.9821   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9432   -1.2899   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6427    1.7571   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6905    0.6846   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8343    0.5871    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9070   -1.1651    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9899    0.0280   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8962    1.7874   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2140    0.9139    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8216    1.8465    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9985   -1.0883    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8121    1.4835    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9590   -2.3967   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5277   -2.5323   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4497   -2.7630    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2031   -3.3647    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6678    0.1483    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4414   -2.2832    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5586    2.3197   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5279    3.7409   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 43  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 17 38  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16665630
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-49
-57
-47
-31
-20
-53
-55
-17
-40
-56
-41
-34
-39
-51
-33
-7
-46
-54
-9
-27
-12
-18
-26
-29
-10
-5
-30
-43
-19
-48
-11
-3
-15
-36
-24
-37
-50
-23
-44
-1
-52
-28
-38
-8
-32
-16
-25
-6
-21
-13
-14
-4
-35
-45
-42
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-11 0.27
-12 -0.14
-13 -0.15
-14 -0.15
-15 0.05
-16 0.19
-17 -0.15
-18 0.13
-19 -0.15
-2 -0.57
-20 0.23
-21 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.54
-3 -0.9
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 0.03
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-5 -0.57
-6 -0.8
-7 0.14
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 6 donor
-3 4 5 18 cation
-5 4 5 18 19 20 rings
-6 12 13 14 15 16 17 rings
-6 19 20 21 22 23 24 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00FE4C1E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.5968
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260275127150162113
-10087517 78 18260546719043361701
-10411042 1 18049725424128039019
-10554248 39 18189321395035817118
-10595046 47 18259986006778301262
-10835480 77 18271804584045177592
-10906281 52 18337409187647830050
-11315181 36 17894912962279797671
-11719270 70 18272930497544239406
-12107183 9 17756416063325088234
-12236239 1 18186518813538293682
-12403259 415 18060132176075027856
-12516196 113 17704356593231994008
-12596602 18 17095526214143274249
-12616971 3 16588033406554779527
-13073987 5 18334295336226783635
-13167372 99 18260830393533710700
-13403585 85 18411697699204848257
-13533116 47 17167854246030855234
-13590594 115 16660361476274556100
-13785724 45 17830728756646131674
-14251764 18 18187082879413221447
-14856354 85 18335426823923092583
-15183329 4 18335424577681206644
-15196674 1 18340207397163856119
-15419008 47 17846495954280841856
-1601671 61 18412825772576288636
-16126227 98 18198348347774099553
-17844677 252 18338520845074152904
-17980427 23 18040442104570013983
-18608769 82 18338523057673653787
-19377110 9 17676200269482353960
-20281389 69 18408603669395190528
-21033648 29 17774706628199820675
-21033650 10 18118432590579517900
-21130935 74 18334290960087885914
-21236236 1 18410292510681201205
-21267235 1 18339648957638252051
-21279426 13 18271250400415439390
-21315763 129 18410574024027988764
-21315763 28 18335983147052647086
-21421861 104 17750786641575319554
-21792961 116 18131077004617115030
-23081809 10 17822012025675131942
-23402539 116 18187361042980625119
-23522609 53 17749691622499269940
-23536379 177 17967812756412600378
-23559900 14 18273207616869996825
-23569943 247 15793113910908201160
-249057 25 17603874445798619094
-3004659 81 18334861589664085630
-335352 9 18411134758811968149
-34797466 226 17845947328760354540
-350125 39 18411704313744673337
-3545911 37 18202567293320018247
-3663271 9 17967248711284768962
-4073 2 18113344128239755378
-4214541 1 18410575072369040205
-4340502 62 17312820490160789170
-445580 37 18411149034481718644
-5104073 3 18338240353871962787
-5283173 99 18339927008787348144
-542803 24 18260548939504348230
-6327066 14 18116425935390341741
-67856867 119 18115312322419198524
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.42
-18.02
-2.22
-0.89
-14.19
-0.74
-0.01
-4.49
-0.43
--4.05
--0.16
-1.29
-0.03
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1066.14
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997041.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997041.sdf
deleted file mode 100644
index 20ceccd68291659f4cdca57608ab9afe9104ee84..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997041.sdf
+++ /dev/null
@@ -1,225 +0,0 @@
-49830888
-  -OEChem-10062121543D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -4.7726   -0.0283   -0.4497 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7017   -1.2097   -0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1825    1.8515    0.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4937    1.0911    0.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6316   -0.3851   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7247    0.6421    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6936    0.4672   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9772   -0.0864    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3572   -0.4964    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5597   -1.7386   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7347   -0.6662    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4076    1.2607   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8494   -2.2210   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4487    0.1274   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7852    1.0908   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4413   -1.6982    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5203    1.9990    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8088   -1.1118    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6707   -2.3087   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9071    2.0148   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7089   -1.2816   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2357   -3.1927   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3414    1.7079   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7403   -2.4034    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1224   -2.2828    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0163   -1.2189    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8546    2.9797    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830888
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.19
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.3
-14 0.19
-15 -0.15
-16 0.14
-17 0.47
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.27
-22 0.15
-23 0.15
-27 0.15
-3 -0.62
-4 -0.57
-6 0.31
-8 0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-3 2 4 8 cation
-3 3 4 17 cation
-5 2 5 8 10 13 rings
-6 3 4 5 6 8 17 rings
-6 7 9 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.1119
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.724
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18408316674995400269
-10922523 26 18334012804613706359
-11471102 20 18343017800576754012
-11582403 64 16749512133912788349
-11615757 297 17846782922541146489
-12236239 1 16630525145817209653
-12553582 1 17836942096237099098
-13296908 3 18260834812464195067
-13538477 17 16271635788999333893
-13544592 145 18261674770965832359
-14251717 144 18272647948128807182
-14252887 29 18189066450361854195
-14289901 80 18131064974265876609
-14386348 63 18333734619550432195
-15219456 202 18409165536615881113
-15375358 24 18334006216265742927
-15635459 17 18410857629118756119
-16945 1 18273212015105989208
-17834074 16 18408887347442132691
-1813 80 16915962673020656236
-18175812 5 18334857242365462719
-18186145 218 18115018585600955845
-19049666 15 18263921051351052673
-19141452 34 18337120068157340683
-200 152 17989481914245136997
-20201158 50 18410293579664022594
-20279233 1 18334575750219490715
-204376 136 17984975145190891408
-20645477 70 18272928302134884663
-21730867 7 18411701010650974696
-221490 88 18410018732191342158
-22721475 48 18337397049637591924
-22802520 49 18335419041289039853
-22943178 12 18334855030541694649
-23402539 116 17531518884125406774
-23557571 272 17967532410854169349
-23559900 14 18113617863690159742
-2748010 2 18407757044966880492
-2838139 119 16227481610326888622
-33824 294 18341327872685084010
-474 4 16484981799928053976
-495365 180 18129644383630946473
-5104073 3 18411417293532693801
-581208 293 18272082833706819976
-6049 1 18334301958902479181
-69090 78 18410847785602132039
-7364860 26 18343861130432721776
-77492 1 16630525145875244909
-81228 2 17894917282938263573
-8272917 22 17988932132714218991
-8809292 202 18260553298743211987
-9709674 26 18408319995294965079
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-327.64
-7.36
-2.08
-1.01
-2.95
-0.24
-0.05
-1.48
--0.02
--1.33
-0.08
-0.56
-0.07
-1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-736.317
-
-> <PUBCHEM_SHAPE_VOLUME>
-175
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997051.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997051.sdf
deleted file mode 100644
index 527eb77e4e4ef48420f1d1d689b6b3b20c63b870..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997051.sdf
+++ /dev/null
@@ -1,630 +0,0 @@
-49830414
-  -OEChem-10062121543D
-
- 71 76  0     0  0  0  0  0  0999 V2000
-    6.1521    0.0561   -1.7702 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0252   -3.1938    0.5603 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4938    0.8899   -1.8072 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8540    2.6086    2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5565   -0.3084   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3301   -0.1069    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9391   -1.6650   -1.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2595    2.7475   -2.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5214    0.5054    1.4994 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1693    1.7783    2.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7914   -2.6479   -0.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0493    0.3030    3.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2058   -0.7489    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9829   -1.7078   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7161   -0.6908   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8997   -2.6459   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4909   -0.4203    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1245    0.9253    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2613    3.5812   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6723    3.9366   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5815   -2.1899   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6575    2.5194    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1638   -4.0156   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2081    2.8493    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4726   -3.1034   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1483    1.1495   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7946   -1.0210    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8498    0.8157    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9924    2.9212    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5962    3.9833   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1097   -4.9291   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2085   -4.4731   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4618    3.6532    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0335   -0.6164    3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2942    2.1034   -3.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4749    3.0993   -3.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2460   -1.3226   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7225   -1.1560   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5674    1.3792    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5504   -2.1164   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2800   -0.0393   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9359   -1.9602   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6656    0.1169   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4935   -0.8435   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9078    1.4573    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1775    4.5728   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4583    4.5617   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4338   -1.1197   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1853   -4.3882   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2634    2.5976    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9072    1.9081   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5758   -1.7631    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7285    1.8676    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9763    4.5523   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3153   -5.9955   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0200   -5.1965   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5007    3.9688    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1989   -1.0331    4.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4912   -3.3858   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0271    2.7634   -4.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7308    1.2021   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5947    1.7707   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9291    2.2057   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2809    3.8216   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2247    3.5247   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2990    1.4460    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8843    0.5416    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1023    1.2049    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5802   -2.7081    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0993    0.9867   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5722   -0.7216   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 37  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 17  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 53  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 59  1  0  0  0  0
- 12 28  2  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 26  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 31  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 51  1  0  0  0  0
- 27 34  2  0  0  0  0
- 27 52  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 60  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 41  1  0  0  0  0
- 39 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  2  0  0  0  0
- 42 44  2  0  0  0  0
- 42 69  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 70  1  0  0  0  0
- 44 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830414
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-232
-285
-224
-254
-127
-110
-139
-292
-214
-76
-157
-95
-140
-2
-300
-211
-235
-102
-135
-221
-295
-63
-128
-199
-241
-18
-41
-202
-250
-91
-239
-191
-35
-303
-66
-270
-75
-301
-122
-56
-99
-64
-14
-271
-118
-60
-45
-229
-65
-94
-86
-291
-164
-123
-84
-167
-209
-147
-213
-73
-62
-274
-174
-253
-71
-149
-121
-192
-150
-175
-10
-125
-163
-46
-180
-151
-185
-98
-203
-142
-161
-288
-259
-92
-237
-183
-131
-267
-205
-55
-196
-216
-111
-255
-48
-117
-38
-249
-173
-242
-13
-226
-132
-290
-220
-80
-136
-265
-170
-126
-130
-59
-231
-137
-162
-58
-78
-114
-4
-178
-115
-207
-280
-264
-21
-289
-49
-273
-6
-15
-246
-269
-298
-240
-293
-11
-258
-275
-24
-287
-284
-262
-158
-113
-219
-67
-201
-112
-138
-87
-30
-263
-16
-230
-187
-44
-260
-193
-42
-109
-105
-5
-159
-243
-247
-40
-206
-302
-3
-218
-154
-9
-266
-29
-305
-119
-52
-17
-177
-256
-210
-297
-200
-238
-299
-31
-82
-104
-96
-276
-195
-182
-107
-37
-74
-204
-228
-217
-89
-252
-294
-129
-181
-34
-124
-81
-244
-133
-93
-106
-134
-257
-148
-141
-39
-53
-282
-215
-227
-72
-155
-190
-19
-169
-12
-160
-281
-272
-97
-83
-70
-171
-77
-7
-120
-184
-54
-23
-32
-79
-8
-61
-108
-296
-153
-279
-277
-172
-101
-33
-245
-278
-51
-68
-100
-85
-261
-28
-236
-189
-212
-268
-103
-197
-43
-188
-304
-26
-283
-223
-146
-186
-69
-179
-145
-152
-36
-47
-248
-225
-143
-57
-176
-251
-22
-50
-156
-90
-20
-198
-166
-168
-144
-27
-208
-194
-165
-25
-234
-88
-116
-233
-222
-286
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.16
-10 -0.6
-11 -0.55
-12 -0.62
-13 -0.2
-14 0.17
-15 0.24
-16 0.05
-17 0.36
-18 -0.18
-19 -0.14
-2 -0.19
-20 0.41
-21 -0.15
-22 0.1
-23 -0.15
-24 -0.15
-25 0.12
-26 -0.05
-27 -0.15
-28 0.72
-29 0.08
-3 -0.19
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.16
-35 0.27
-36 0.27
-37 0.54
-38 0.09
-39 0.28
-4 -0.36
-40 0.19
-41 0.19
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.37
-6 0.33
-69 0.15
-7 -0.57
-70 0.15
-71 0.15
-8 -0.81
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 8 cation
-1 9 acceptor
-3 6 7 15 cation
-4 9 10 12 28 cation
-5 1 6 15 18 26 rings
-5 6 7 13 14 15 rings
-6 16 21 23 25 31 32 rings
-6 19 22 24 29 30 33 rings
-6 38 40 41 42 43 44 rings
-6 9 12 17 27 28 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.0065
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.302
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18339095843275606862
-10670039 82 18271251534508286598
-11421498 54 17604410952065874378
-11513181 2 17631458869062880567
-12758862 11 18130228276878988130
-13726171 33 18260823757113581861
-140371 6 18336838528370868743
-15001296 14 18335699498306091757
-15210252 30 18336261340368447118
-15264996 19 17273715169154480497
-15297060 5 18272092651749234593
-20587220 17 15697131068377577337
-20764821 26 18126563651171925255
-21987440 362 17478873339596234272
-23559900 14 18337101380654188015
-25223398 141 18124007102064113618
-469060 322 18336835186474712613
-550186 83 18189872353334741051
-86090 222 17915433147726119883
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-848.2
-11.21
-6.1
-3.3
-3.41
-0.88
-2.28
-3.22
--3.83
-1.45
--2.52
--1.98
--2.42
--1.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1869.018
-
-> <PUBCHEM_SHAPE_VOLUME>
-463.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997119.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997119.sdf
deleted file mode 100644
index 690675ad56f8c5bb00fb3aa33e00ed118077b663..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997119.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-49830941
-  -OEChem-10062121543D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -1.1769    0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2928    2.1560    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0934    2.2244   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1630   -0.7559   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5313   -0.0932    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2677   -0.4136   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1047    1.5912   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5331   -2.0549   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9060   -1.4617    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1853    1.1156    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9457   -2.4046   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9509   -0.2507   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9409   -0.2518    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3076    0.0739   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2974    0.0729    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9808    0.2357    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1851   -2.8684   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9553   -1.7356    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2513    1.2922    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2032   -3.4583   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4398   -0.3724   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4219   -0.3742    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8395    0.2012   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8215    0.1994    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1171    3.2402   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0093    1.8074   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0370    0.4888    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  5  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2  7  2  0  0  0  0
-  2 10  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830941
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 0.33
-10 0.08
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-27 0.15
-3 -0.88
-4 -0.06
-5 -0.2
-6 0.03
-7 0.27
-8 -0.15
-9 -0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 3 donor
-4 1 2 3 7 cation
-5 1 2 5 7 10 rings
-6 1 4 5 8 9 11 rings
-6 6 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8537
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.47
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18273492394834345576
-10989021 7 18051976110784857227
-11132069 177 18411699880810955169
-11640471 11 17604166881806311972
-12236239 1 17676486155416857442
-12403814 3 17530683187049173901
-12553582 1 18121222244790293427
-13140716 1 18266464402662148651
-13538477 17 18186798088995954450
-13764800 53 18411145701349401721
-13878862 14 16752970832907556417
-14614273 12 18188484662655375237
-15219456 202 17775004596331073118
-15669948 3 18408321107427867494
-15775835 57 18187366489204930152
-16752209 62 18335973242552406239
-16945 1 18410574011259085895
-17357779 13 17986092214491758975
-17846911 113 18339637850230131017
-18175812 5 17846779632865216708
-18186145 218 17845942827175451786
-19049666 15 17917158173937395670
-19868273 325 18336828683730384319
-20510252 161 18343024397551413097
-20645476 183 17894919520251922431
-20871998 184 18272090534562446775
-21524375 3 18196367014186033567
-22112679 90 18040715883297541508
-22802520 49 17986969469872333014
-23175994 123 16988574493838513752
-2334 1 17906171012012790883
-23402539 116 18341883113035046294
-23419403 2 17544149077299532005
-23557571 272 18272097149186342884
-23559900 14 18271811177695423750
-2748010 2 18122354475842134823
-350125 39 17762345708248744657
-43471831 8 18334572404409046435
-474 4 16952545830021981036
-6333449 129 18342737416416170055
-7097593 13 17898550009237339514
-7364860 26 17693935198490896407
-77492 1 17676205784178202566
-81228 2 18411706525383968043
-90316 7 18115009832378731888
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-314.33
-5.98
-2.18
-0.98
-3.12
-0.1
-0
-0.34
-0.02
--2.27
--0.01
-1
--0.05
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-702.992
-
-> <PUBCHEM_SHAPE_VOLUME>
-164
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997129.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997129.sdf
deleted file mode 100644
index 48d0985c71d1bfddd86bd9e01163b95470a4c8e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997129.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-49830880
-  -OEChem-10062121543D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -4.7212   -3.0280    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3760    1.1830   -0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3810   -1.5346    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5578    2.2713    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4725    0.3730   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8362    0.7047   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1006   -0.8266    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8306   -0.1507   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2940    0.5107    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7144   -0.7421    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0589   -1.8983    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9822    1.1097    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1542    0.3135   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8501    2.4861    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3898    0.9374    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4305    3.0128    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6079    0.1484   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8661    0.6421    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1003   -0.1597   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0725   -1.4319   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2963    0.3535    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2408   -2.1911   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4645   -0.4055    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4368   -1.6778   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9090    0.4620   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0660    1.7681   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9675    0.2653    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8070   -0.1739   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3670    2.1164   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0986   -1.5116    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0940   -2.2493    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0817   -0.7634   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7016    3.1527    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5882    4.0799    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4474   -0.9197   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0242    1.7082    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1704   -1.8639   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3368    1.3426    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2209   -3.1798   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3959   -0.0061    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3466   -2.2683   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 33  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  3  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830880
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-11
-7
-5
-4
-8
-3
-12
-2
-6
-9
-14
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 -0.15
-11 0.72
-12 0.05
-13 -0.15
-14 -0.15
-15 0.34
-16 0.16
-17 -0.18
-18 -0.18
-19 0.03
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-29 0.27
-3 -0.73
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-5 -0.33
-6 0.18
-7 -0.09
-8 0.3
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-5 2 5 7 9 10 rings
-6 19 20 21 22 23 24 rings
-6 3 5 6 7 8 11 rings
-6 4 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.4413
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.768
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 10807933773570514317
-10391435 84 18338789104842331554
-10622 236 17199083859019852639
-10670039 82 12757138070281113838
-11315181 36 18411421717470541633
-11524674 6 17346878966258022535
-11578080 2 16589689177532121143
-11963148 33 18411131433933508830
-12166972 35 17894916239366569740
-12516196 113 18342455946019445296
-12592606 108 18341891927141588607
-12633257 1 15554443032998215752
-12643181 29 18334852814433911707
-12760667 363 18343301448901978893
-13288520 33 18409448081335022981
-13402501 40 18412265030078198190
-13668630 136 18335702724195419374
-13685833 64 18413671309802580544
-13862211 1 18412546509317629972
-13885169 127 18412262796858591573
-14123256 34 18408327700134017306
-14178184 131 18058166301263087431
-14211702 104 18342748377626734678
-14216079 64 18342175548646924790
-14420673 8 18408606981099981283
-14556957 393 15285646439131812302
-14931854 50 17822002103905520371
-15183329 4 15574713590918708766
-15188451 53 18261107436388761546
-15352257 5 18411419509920869150
-15419008 145 11239732821144493766
-15419008 91 18262777641190410764
-15510800 12 18130801018608973190
-15716309 27 17918272052130303278
-17492 89 18049723220445325619
-17627616 140 17895469220205739850
-18006028 8 18272367564074042880
-18335252 98 18413671319099260472
-19784866 240 18410298016502603777
-2026 5 18413106156626986591
-20281389 69 10015866479252045854
-21033650 10 17095799915440805733
-21130935 74 18200313359266173027
-21150785 3 17530971285244879878
-21236236 1 18200031733385871256
-21267235 1 18408044022398220433
-21623969 137 17846219934587518054
-21682296 61 18342460352645269951
-21756936 100 9007049145639895432
-21792934 111 18201429281447561640
-22224240 67 16056874737087442340
-22288116 15 13623824868280433641
-23035841 295 18334575733050093145
-23198884 109 15791732992511629821
-23522609 53 18122941769175369921
-23559900 14 18338229479294252721
-249999 5 18056191612913270432
-25025965 108 17843663492623079150
-293599 30 8718825388480815716
-3004659 81 18040996250336330240
-335352 9 18408599259001854525
-3383291 50 18335702775551028427
-3627633 1 18339925900918927312
-4073 2 18113621239349832026
-4107672 100 17603862257288425813
-4340502 62 14261633920054791156
-437815 12 18411697694978751485
-465052 167 18273217508595884572
-5104073 3 17987513711765631080
-559249 180 18411699881554604271
-5718773 13 18268708480141083375
-59682541 35 18201990046459322586
-59755656 215 18333730191371059058
-6138700 20 18409167701575063771
-636775 8 18341060636421986358
-77188 2 18412826919122606056
-7970288 3 18411420622380760782
-999808 66 18114473335561274035
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-473.1
-21.46
-2.64
-0.74
-14.51
-0.21
--0.04
--14.59
--1.01
--0.75
-0.27
--0.08
--0.08
-1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1049.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997193.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997193.sdf
deleted file mode 100644
index 021899eb70ac08b9268b62eff557abe13ef65034..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997193.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-49830869
-  -OEChem-10052120443D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -4.6976   -3.1164    1.6617 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1589   -1.5022    0.9364 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0566    1.6066   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3883    3.5939    0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9622    1.8040    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8112    2.6434    0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2980    0.2755   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1279    0.4913    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0486   -0.2662   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4987   -0.0352   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4668   -0.5886   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4742    1.5639    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2673    2.4184    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1224   -0.7872   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4054    0.5388   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8833   -1.1251    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3397   -2.1668   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2074   -1.7015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6967    0.0229   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1745   -1.6413    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0811   -1.0673   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3347   -3.1202    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7635    2.1593    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1459   -1.3024   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7969    2.3545    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8422   -0.3034   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1814   -1.5728    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8550   -1.9993   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4140    0.4600   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0911   -1.4571   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9369   -2.6559    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8440   -4.0070    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0203   -3.4581   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8160    1.8632   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 23  3  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 29  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830869
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-22
-18
-14
-6
-5
-23
-10
-12
-24
-3
-9
-20
-15
-11
-17
-16
-2
-8
-21
-19
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.11
-10 0.03
-11 -0.01
-12 0.08
-13 0.62
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.11
-21 -0.15
-22 0.18
-23 0.49
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-34 0.45
-4 -0.57
-5 -0.54
-6 -0.56
-7 0.05
-8 0.08
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 2 11 14 17 18 rings
-6 10 15 16 19 20 21 rings
-6 5 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BD500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.9016
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17974284627983701828
-11370993 144 18339652243435459235
-11405975 8 18411421691943129585
-11578080 2 17823122433983624492
-11796584 16 17968373451070906570
-11963148 33 17975971278499008282
-12107183 9 18200050447438621203
-12363563 72 18343308028517511510
-12403259 226 18335702784372421199
-12553582 1 18269005193202382562
-12623949 98 17980221973625464511
-12633257 1 17988375848687918831
-12707595 3 18413109454702056807
-12788726 201 17907568138998907329
-13140716 1 18200599081543955608
-13544592 145 18333726923564948519
-13911882 115 18118692251333130963
-13955234 65 18127413577406518288
-14251751 18 18113335314782149826
-14866123 147 17981047405935023793
-14910302 57 17895185615214536143
-1813 80 17775295927904235724
-18222031 100 17917429796264430446
-193927 3 18201166472408937238
-20567600 70 18408317775124304298
-20645477 70 18343577473338156079
-20693207 138 18260827107482575511
-21033650 10 16805881788570965469
-21065201 7 17894342298443812923
-221490 88 18409450310095865554
-22182313 1 18336535110031676837
-22393880 68 17967525762118545475
-23559900 14 18187640323519100453
-25147074 1 18201173061152857864
-3004659 81 17967813791452843458
-312423 11 18201170887640514320
-314173 85 18059577932030936054
-3421961 26 18341896320201834730
-38570 142 14044304546514736378
-44062 13 18260266326720461511
-5104073 3 18272378576770584683
-5486654 36 18337405867870186851
-59755656 215 18339079397767014084
-6823239 73 18335977631940424698
-7970288 3 18341612568692997558
-8863177 126 18263373640985571131
-9709674 26 18335697312605087643
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-461.42
-11.49
-3.76
-1.32
-3.15
-0.48
-0.24
--10.41
-0.72
--2.34
--1.69
-0.38
--0.19
-2.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-984.848
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997197.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997197.sdf
deleted file mode 100644
index 2a8683e0154248a127c69f58919545dcbba368dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997197.sdf
+++ /dev/null
@@ -1,436 +0,0 @@
-49830644
-  -OEChem-10052120443D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    0.4542   -2.0692   -0.5532 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4988    0.3918   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4748    1.8350    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7083    2.7411    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8999    0.4030    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8547    1.8040   -0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0415    4.1802    0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7176    0.8648    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9114    2.1140    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9760    0.0580   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2146    0.5081    1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7314   -1.1056   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9699   -0.6555    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7130   -0.6728    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2284   -1.4625    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0379   -1.9418    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3271    2.8476    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5280    1.5928    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0872   -0.5917   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4837   -3.1373    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6078    0.6853   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5123   -4.1717    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3612   -3.7273   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8109   -0.4904   -2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1039    2.7607    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2600    2.6653   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0199    1.1242    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9719   -1.7810   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3561   -0.9338    2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8162   -2.3686    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2458    3.6020    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7366   -1.4571   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4547   -3.2789    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6773    0.8492   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6502   -5.1896    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5306   -4.2965   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3514   -0.0725   -3.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8895   -0.5356   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3707   -1.4823   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6534    4.9171    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0089    4.4748    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830644
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-154
-169
-12
-14
-47
-127
-145
-197
-59
-49
-35
-153
-39
-94
-199
-38
-34
-196
-69
-170
-37
-171
-123
-6
-155
-161
-33
-110
-111
-21
-144
-164
-140
-173
-117
-112
-3
-32
-150
-80
-25
-103
-40
-190
-26
-135
-133
-89
-165
-113
-84
-175
-15
-87
-132
-13
-71
-137
-90
-185
-44
-92
-198
-120
-99
-172
-29
-119
-51
-65
-131
-156
-188
-8
-85
-66
-10
-136
-162
-54
-96
-7
-9
-79
-160
-91
-105
-141
-148
-130
-78
-62
-195
-125
-115
-166
-97
-158
-30
-77
-102
-70
-177
-107
-72
-16
-68
-143
-168
-108
-53
-181
-23
-152
-118
-17
-73
-163
-124
-176
-52
-129
-157
-189
-122
-24
-56
-83
-36
-50
-147
-180
-45
-179
-151
-82
-18
-149
-191
-86
-22
-95
-109
-75
-93
-139
-183
-167
-19
-106
-28
-67
-63
-31
-182
-134
-194
-184
-100
-42
-101
-11
-138
-126
-128
-142
-146
-55
-174
-88
-121
-178
-61
-58
-20
-2
-192
-41
-187
-104
-114
-74
-60
-98
-27
-46
-76
-48
-5
-57
-4
-116
-64
-193
-43
-81
-159
-186
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.08
-10 0.08
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.36
-15 -0.15
-16 -0.01
-17 0.55
-18 0.72
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.11
-24 0.28
-27 0.15
-28 0.15
-29 0.15
-3 -0.7
-30 0.15
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.55
-40 0.4
-41 0.4
-5 -0.62
-6 -0.62
-7 -0.85
-8 -0.14
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 4 donor
-1 5 acceptor
-1 7 donor
-4 3 4 7 17 cation
-4 4 5 6 18 cation
-5 1 16 20 22 23 rings
-6 5 6 14 18 19 21 rings
-6 8 10 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.9437
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.752
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18195532497692725552
-1100329 8 18050851314821915768
-12156800 1 16604397695898626719
-12539773 59 17632302263601585971
-12553582 1 18339361842614705082
-13122387 1 18410293583916986922
-13402501 40 18188217614368667747
-13911987 19 18261956357469573796
-14765038 42 18056219065937459832
-14790565 3 18338534035330662568
-14916288 52 17689724060419113018
-17138139 8 17052437655269149999
-18219364 16 18261663878596525559
-19591789 44 18411142446133573138
-19930381 70 18409172121154414539
-20028762 73 18129102388818213894
-23557571 272 17095241402382942189
-238 59 17973971159441408735
-3737641 26 18268166266036059178
-469060 322 17678725972219813071
-5309563 4 18409738386874985019
-57091435 65 18267593416130591342
-9795274 37 18044094562001990538
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-466.98
-8.15
-4.79
-1.49
-0.35
-0.72
--0.92
-0.75
-0.89
--3.17
-0.7
-2.49
-0.36
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.489
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997275.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997275.sdf
deleted file mode 100644
index f203d2e7cc004c5d2a15f47b8f3f99900f5034a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997275.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-3661799
-  -OEChem-10052120443D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -3.7961    2.7280    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3128   -1.0570    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5003   -2.5717   -0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5459   -0.2893    1.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8824   -1.1864   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9808   -0.4027   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4471   -0.4510   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7971    0.0365   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0174   -1.3089   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4667   -0.6919   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4209    0.1164    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1763   -2.4953   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3015   -0.6578    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2449    0.9760   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3102   -0.9036    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4749    0.3904   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5333    1.3960    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7252    0.5452    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5486    0.4688    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7976    0.8279   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4165    0.9045   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7159    3.6258   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6426   -0.5196   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6009   -3.3922   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0232   -3.4304   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4192    1.6518   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7968   -0.3081    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1011   -1.6246    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0085    0.3356   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2006    0.6039    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5445    0.8109    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3571    1.1134   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4452    1.2479   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9061    3.4903    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3633    3.5600   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1018    4.6409    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  3  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 24  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3661799
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 -0.1
-11 0.12
-12 -0.3
-13 0.62
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.28
-23 0.15
-24 0.15
-25 0.27
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.55
-5 -0.05
-7 -0.01
-8 0.03
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 3 5 6 9 12 rings
-5 4 7 8 11 13 rings
-6 6 9 14 15 17 19 rings
-6 8 11 16 18 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0037DFE700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6039
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17917724487113934571
-10369192 42 16338619304738146776
-10498660 4 18272087132932777305
-10615611 76 17823157699021205404
-10670039 82 18409737222823219252
-10759866 29 18336264522701719978
-10906281 52 18264775372962241341
-11370993 144 14779535734649181285
-11552529 35 17169564110211589610
-11595378 159 18186799158279462789
-11640471 11 18041560243497338753
-12107183 9 17830443995401390730
-12173636 292 18412538791272234775
-12236239 1 17895188934855016431
-12390115 104 18058463027810291553
-12596602 18 17530969107089974705
-12788726 201 18189048854050271067
-12916748 109 18411425033069009070
-12969540 114 16271923813964668828
-13583140 156 17240203235961219157
-13782708 43 17346038981907538038
-13911987 19 16056326145405162444
-13965767 371 17681559125831878213
-14251757 17 17703518705221188644
-14341114 328 17822015302155118409
-14739800 52 18265879411079515592
-15163728 17 18126576617577984681
-15209294 21 18040433291450011700
-15880784 105 15502377858877446657
-16988056 13 16175372047160880629
-17818456 19 18195234521831270890
-18186145 218 17060336322858014102
-20510252 161 18272090461953872721
-20603629 256 16298934347608294664
-20645477 56 18131072661898718126
-21033648 29 17418085529362692736
-21033650 10 18264795232452921604
-21065198 48 18040711442074608011
-21065201 7 18201999975706831310
-221357 26 15913329070243962665
-23175994 123 16558760056279546626
-23557571 272 18131073778637499420
-23559900 14 17843405077182907206
-3633792 109 17532350033998027055
-38570 142 17170145692492569004
-392239 28 17532677778477732113
-469060 322 18267043768112379537
-474 4 17458349688485474068
-5161694 15 17275105046077056870
-633830 44 17748832916929192678
-7808743 9 18411983524973334985
-9849439 229 17979074878070989641
-9981440 41 18335987463574167659
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.05
-10.61
-2.55
-1.36
-6.34
-1.63
-0.29
-4.55
--0.36
--4.22
--0.28
-1.6
--0.2
--0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.524
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997335.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997335.sdf
deleted file mode 100644
index 763b54eacbd7a5916ca277aca2d2c91cd2a4e6af..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997335.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-2876406
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -4.0209    2.6943   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4032    0.3346    1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5619    0.4012   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3508   -2.7580    0.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0656   -2.3514    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2075   -0.5068   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8932   -0.0459   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2883    0.4033   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4367   -1.8755    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1750   -1.0834   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0167    1.7712   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6369    1.3214   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5906   -0.6935   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5969   -0.0900   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7505   -2.3448    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6998    2.2240   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8245   -1.4568    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3382   -0.3608    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1634   -0.6620   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6755    0.0082    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5008   -0.2928   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2568    0.0423   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4452    3.2601    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7344    0.2743    3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8338    1.7870   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3739    1.7095   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4573    0.5734   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9462   -3.4064    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5348   -3.7465    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4925    3.2853   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8409   -1.8306    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8296   -0.4062    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5824   -0.9212   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9473   -0.2690   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6390    3.8536    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7640    2.4823    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2944    3.9196    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4129   -0.7454    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9116    0.9953    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4618    0.5644    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3566    2.1421   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9156    1.9134   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4872    2.3756   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2876406
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 0.28
-11 0.08
-12 -0.15
-13 0.09
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.08
-23 0.28
-24 0.28
-25 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.46
-5 -0.49
-7 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 13 18 19 20 21 22 rings
-6 4 5 6 7 9 10 rings
-6 6 7 8 11 12 16 rings
-6 6 8 9 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-002BE3F600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.9602
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.757
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268975541238833922
-10411042 1 17905614650830242007
-10493431 412 18267033752349397417
-10498660 4 18337958882905174516
-10670039 82 18334303041550587182
-11595378 159 17968365819230032320
-12107183 9 17900532377188803738
-12236239 1 17531243989365920638
-12390115 104 18271538489773615529
-12403259 415 17917709119541445504
-12403814 3 17240483585661442029
-12596602 18 17386002922757656746
-12788726 201 18187928447073972435
-13140716 1 18120661481613042283
-13726171 33 18339935891292127840
-13782708 43 17918280852798569894
-13965767 371 17680985184888094141
-14081887 123 18340761568435895305
-14178342 30 18335979762470620897
-14341114 328 18040433269817023760
-14739800 52 18191292987763953856
-14790565 3 17764320440134420617
-15961568 22 18194114355601169308
-16087824 20 18411140231006588879
-16752209 62 18407762547010234975
-16988056 13 15377657639315230365
-17349148 13 17748823024997115195
-17980427 23 17968105222010318085
-19377110 9 17749114400010483169
-20510252 161 18413394219982301859
-20511986 3 17531514468994141260
-20715895 44 17245527998860166453
-21033648 144 15841256151884249352
-21033648 29 17846770811044790392
-21065198 48 17967809445003351658
-21065201 7 18411141316209333070
-21236236 1 18411423899487689477
-21792961 116 17774738511076545052
-23402539 116 18338516442716954566
-23557571 272 18343872116621325132
-23559900 14 18269841909009148918
-283562 15 18410296917719008827
-335352 9 18336827611281622015
-341906 21 18410283710082228304
-350125 39 18410017654518606165
-3633792 109 16950823869546817834
-469060 322 18263102010320978723
-5104073 3 18335423404859677778
-5265222 85 18269567182101573094
-6823239 73 18200312242669959480
-7064713 232 18335979753522399493
-7808743 9 18409452449222077324
-9849439 229 18049435938451843289
-9981440 41 18187654595590560499
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-486.92
-11.86
-2.84
-1.49
-7.8
-0.99
-1.05
-4.26
-0.34
--4.72
-0.12
-2.89
-0.22
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1086.343
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997340.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997340.sdf
deleted file mode 100644
index 4d209551c56758603052ee4f112d93fe8bdd86ca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997340.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-49830467
-  -OEChem-10052120443D
-
- 39 42  0     1  0  0  0  0  0999 V2000
-    3.6953   -1.5513   -1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2144    2.5012    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4386    1.2665   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6094    0.1991    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9076    1.6102   -1.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0184   -0.8953    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5684   -0.4485   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9758   -1.9972   -0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.4754   -1.8520   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8901   -0.3833   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1374   -1.1926    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0294    0.3515    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8241    1.3364    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4041    1.1452    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4277    0.5055    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7123    0.6092    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0731    0.1891    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3370    0.0501   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0093    0.4705   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6813   -0.6281    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4461   -0.4938    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7639   -0.9187    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5424    0.1261   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6881   -3.0530   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7291   -2.3664    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0529   -2.3241   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9459   -0.3164    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7880    0.0986   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0959   -1.2501    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2195   -1.6215    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1888   -0.0584    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3105    1.4090    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2153   -2.1009   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5434    0.0448    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7487    0.9996   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7231   -0.7153    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0556   -1.4493    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7142    0.5771   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6144   -1.3786    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830467
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-57
-24
-13
-29
-42
-30
-23
-59
-39
-58
-43
-54
-26
-12
-33
-46
-22
-56
-36
-52
-34
-51
-37
-32
-41
-3
-10
-47
-40
-28
-6
-15
-48
-9
-62
-16
-53
-20
-21
-60
-44
-61
-18
-2
-50
-49
-38
-27
-31
-55
-4
-25
-5
-35
-14
-17
-7
-19
-11
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.68
-11 0.3
-12 0.3
-13 0.72
-14 0.2
-15 -0.15
-16 0.09
-17 0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.14
-3 -0.02
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.66
-5 -0.41
-6 0.3
-7 -0.71
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-5 3 5 14 15 16 rings
-5 6 7 18 20 23 rings
-6 17 18 19 20 21 22 rings
-6 4 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.7366
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.841
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 13829584072482587358
-106641 1 15554437531461471482
-11059845 2 14904273014324191738
-11595378 159 15051457067800599746
-11796584 16 18186516631209767051
-12107183 9 16267734502622077106
-12236239 1 17131832079423212809
-12516196 113 18272367572748120496
-12596602 18 16271922731485580930
-12788726 201 14924214985228086693
-13402501 40 18187366514906558570
-13464513 79 18343021069674737190
-13533116 47 18059855086339041104
-13544592 145 18113900480885389883
-13544653 18 18341335521852994240
-13668630 136 18344145904018428791
-13685833 64 18409732859136277187
-13911852 28 18128256684293542246
-13914758 101 18060138692400434097
-13955234 65 18271238439279848792
-14211702 104 18130228284883880559
-14251752 14 16298660607957464706
-14251764 30 16269421201505268062
-14341114 328 16056879130533296862
-14366163 111 13984666957817668030
-14386348 63 18186521007675868258
-14528608 73 12685096998760501851
-14573314 32 18113615668887947077
-14617045 38 17675925378701298139
-15183329 4 17821723906373510345
-15788980 27 18131350804423931625
-17349148 13 16559033804979388989
-17834072 8 17822007614638132963
-17844677 252 18335423465316669685
-17857418 61 17775001293226955007
-17870717 6 17676209061538949443
-1813 80 18201169762707268660
-19377110 9 15913057529732673147
-193927 3 18340218413738847274
-200 152 18273492373491397489
-20374829 77 17749387065866519930
-20397935 70 17846785108827453478
-20567600 75 18410289190402605789
-20645477 70 18411133649734537312
-21033650 10 15937821683932264310
-21150785 3 12901549066182560235
-21315764 119 16515963658002406098
-21623969 137 18343865511273185006
-21682296 61 18271530775532576886
-21781051 124 16443927058576745107
-22061861 79 18408601470255734647
-2215653 11 18187078456003016999
-22224240 67 18059000783843861106
-22849339 104 16443643371164622755
-2297311 6 17458063764270908181
-23175994 123 18334858346763382097
-23557571 272 17749100067831366484
-23559900 14 18041558143432768017
-239999 70 18186517739706961496
-2838139 119 11025803123759489838
-2871803 45 18113336375992077762
-29717793 49 18412543210856866013
-3004659 81 16877662357750544222
-314173 85 18187086139314693089
-345986 75 17702941414467126746
-34797466 226 17603594061801740469
-3633792 109 18272364249139518457
-3886686 26 14686985301301548206
-4325135 7 18260832610010862900
-4463277 69 18412549790625164940
-46194498 28 18113053853085798668
-465052 167 18273216396014862022
-474 4 8646476428093190974
-5718773 13 18191300473860562002
-59755656 215 17822284670088500827
-8988823 20 18202280329506946280
-960060 61 17530971271721985966
-9709674 26 17532942816561508851
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.8
-15.66
-1.75
-1.29
-6.09
-0.17
-0.07
--6.28
-1.66
--2.53
-0.17
-0.6
--0.21
-1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-961.959
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997349.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997349.sdf
deleted file mode 100644
index 210232c8eb9e41361561e731163aee4cd39c4dbf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997349.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-5213561
-  -OEChem-10062121543D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -8.1401   -0.6294   -1.1342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4624   -0.7043    2.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.8912    2.4299    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8827    0.9017    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6851    0.3072    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2497    0.5838   -0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9694    0.6509   -1.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7018   -1.6824    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0863   -4.1853   -0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3252    0.6421   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5483   -1.0651   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1909   -0.8120   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0220    0.5524    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6544    1.2425   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0248    1.1597   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2691   -1.6164   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3234    1.5300   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6203   -0.7047    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6597    1.0179   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0723    0.8771    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1916   -1.3434   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7572    1.7203    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4727    0.2814    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9971   -0.8248    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1361    1.2281   -3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1265    1.5848    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7387    0.3335    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5827    0.0048   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6251    0.2461    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1682   -3.0340   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8184   -0.3007   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8608   -0.0593    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9574   -0.3328    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4767    2.5948   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6748    0.8599   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5183   -1.0871   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9052   -1.1861    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1783   -2.4399   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3003    2.7031    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4798   -1.7971    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2316    0.3106   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0801    1.5155   -3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6975    2.0212   -3.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7219    2.4731    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8038    0.2557    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4960    0.0196   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8325    0.4459    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9530   -0.0797    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 20  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 30  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  2  3  0  0  0
- 11 16  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 22  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 47  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 33  1  0  0  0  0
- 32 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5213561
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-6
-8
-2
-4
-7
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 0.01
-11 0.14
-12 -0.14
-13 -0.15
-14 0.56
-15 0.01
-16 0.11
-17 -0.15
-18 0.23
-19 -0.04
-2 -0.18
-20 0.62
-21 0.14
-22 -0.15
-23 0.12
-24 -0.15
-25 0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.49
-31 0.18
-32 -0.15
-33 0.18
-34 0.15
-35 0.4
-39 0.15
-4 -0.57
-40 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 0.29
-6 -0.16
-7 -0.52
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 7 donor
-1 9 acceptor
-5 5 8 11 13 18 rings
-5 6 7 15 19 20 rings
-6 13 18 22 24 26 27 rings
-6 23 28 29 31 32 33 rings
-6 5 10 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-004F8D7900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.0548
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040992973635090136
-106641 1 18335984246411417848
-10930396 42 17313652867343795104
-11421498 54 17560520595511090610
-11607047 141 16413536431707908935
-11719270 70 18410291415369842010
-11963148 33 17022615399082660835
-12035758 1 18335128818102179496
-12202916 173 17822008718255370315
-12236239 1 17489869327846715685
-12596602 18 17561369452699843507
-12741549 16 18114175332902399781
-12857493 111 17530681013659203213
-13402501 40 18113902654001918970
-13540713 4 18045496417873329870
-13782708 43 17823135618894964554
-13811026 1 18113614564733114275
-13914758 101 12685084865593980823
-14028597 1 17632582617264648842
-14251764 18 17703790340491140769
-14294032 229 15482665754913370845
-14394314 77 18060425682199640457
-14849402 71 17917708071522700256
-14856354 85 16487250015628769181
-15188451 53 15430034357714917218
-15419008 91 17023448867841448629
-15510800 12 17749406862194233715
-15849732 13 13551190000362077186
-19303781 99 16952263251587263979
-19315958 150 18341900654467667779
-19319366 153 18060414703619821878
-20105231 36 18341335501507559086
-2026 5 17458346351818775075
-20505436 4 16988841679069004926
-20554085 129 13758076264392001005
-21267235 1 18340486678392960164
-21521721 280 18272647987437478464
-21623969 137 18408603643403730214
-21781051 124 18187377519525302738
-22149856 69 18338248063200855305
-22224240 67 18342736338527175890
-22956985 138 17680702619813240794
-23559900 14 15792023332332819765
-23576562 1 9150588211170882690
-3004659 81 14201399412920051005
-3178227 256 18411702106052505104
-3383291 50 17240773908582253355
-350125 39 18339636854240589788
-4093350 32 16773803567580914318
-4340502 62 18272657852471039319
-5104073 3 18191586354534039640
-5758199 1 18060137661075240786
-59682541 35 18335420200829723648
-6009941 240 18114177476997947853
-6126387 218 18408884019913311425
-6703917 75 14045467782033562101
-86090 222 18115045016993817275
-9689198 14 14979956981887131506
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-646.22
-22.81
-2.31
-1.84
-14.62
-2.06
--0.59
-1.85
-12.02
--3.52
--0.72
-3.29
--0.49
-1.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1438.698
-
-> <PUBCHEM_SHAPE_VOLUME>
-347
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997503.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997503.sdf
deleted file mode 100644
index 756679a57a007f635fe326432941b8edbc312333..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997503.sdf
+++ /dev/null
@@ -1,356 +0,0 @@
-49830737
-  -OEChem-10052120443D
-
- 55 58  0     1  0  0  0  0  0999 V2000
-    5.7262    2.8562    0.9316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7097   -0.2401    0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9376   -1.2898   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7564   -2.3317    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7700    0.7128    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0765   -0.0144   -0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4337   -0.2075    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1518   -2.3543    0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6279    1.3065   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.9588    1.1183   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -7.0543    1.2148   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7931    2.0445    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0960    1.5042    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5004   -0.2684    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7232   -0.2650   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8095    0.7875   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2728   -1.5697   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4454    0.5351   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9086   -1.8220   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9948   -0.7695   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4160   -1.0305    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4769   -1.0652    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8332   -0.6008    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5425    0.5394   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4715    0.3000    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1022    0.7413    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8835   -1.4925    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4213    1.1918    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2026   -1.0422    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0093    1.8993   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7113   -0.3882   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0323    1.8728   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8009    1.8097   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2912    2.1490   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1890    0.4005   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9591    1.9164    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9038    3.1190    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5895    2.2588    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8888    0.6408    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7136   -0.7956   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0819   -1.1401    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1049    1.8214   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9744   -2.3988   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7504    1.3703   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5958   -2.8514    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9435    0.0907   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2913    1.4454    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7082   -2.5437   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0057   -1.7549   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1503    2.5420   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6159    1.8070   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5990    2.4140   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3417    0.0217    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3303   -0.5422   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3600   -1.3636   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 43  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 21  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 31  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830737
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-48
-39
-43
-31
-19
-49
-25
-6
-22
-3
-50
-18
-33
-26
-52
-24
-21
-20
-51
-27
-34
-46
-2
-41
-15
-13
-37
-44
-30
-35
-53
-45
-4
-38
-32
-17
-36
-16
-47
-10
-12
-5
-29
-28
-42
-7
-11
-14
-8
-9
-23
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 0.06
-14 0.66
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.05
-21 0.43
-22 0.46
-23 0.05
-24 0.28
-25 0.08
-26 -0.15
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.57
-4 -0.02
-40 0.4
-41 0.5
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-6 -0.87
-7 -0.57
-8 -0.41
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-3 2 3 14 anion
-3 24 30 31 hydrophobe
-3 7 8 22 cation
-5 4 7 8 21 22 rings
-5 9 10 11 12 13 rings
-6 15 16 17 18 19 20 rings
-6 23 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.7151
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17822009800296497273
-10162869 55 16660647384000354543
-10369192 42 18060414699746406621
-10625338 86 16877937226524540901
-106641 1 17967536770810217443
-10674148 151 11384115241826608799
-11315181 36 18412543186136679401
-11719270 70 12179843883979709881
-11828042 206 12823295684956551226
-12202916 173 9223230762522785224
-12664476 115 18334009497990490132
-14251764 18 18408600358202161127
-14251764 46 17312822679987097339
-14394314 77 18271249305742962201
-14428016 248 18113903779599842276
-14428016 86 18411982442883942062
-14849402 71 18272369806944037193
-14856354 85 16343409671390483605
-14933364 13 18342173358656488043
-15064981 194 18269003153324752606
-15183329 4 15482669070221356987
-15392192 104 16370725933448209538
-15461852 350 18060135479290162903
-15510794 2 18261116257756508042
-1577012 14 18408595968593013046
-15840311 113 17603873321741137988
-1754911 235 18272645741180379101
-18603816 31 12973896948686732505
-18608769 82 18411416237841273715
-19611394 137 18188780573623693259
-20105231 36 13398625083429734005
-2026 5 10807670973708452836
-20505436 4 18261104175945277138
-20721686 124 17988646273262605278
-21033648 29 18339910632751977000
-21585482 111 18265331712170405077
-21792961 116 17275109418185407586
-22224240 67 17385723582168935987
-232437 2 18407760326928815822
-23576562 1 17345173687746891573
-24771293 8 18408608029061582293
-249057 25 11747224494254967879
-249057 3 16845286168228631494
-2835820 33 17968383442108946667
-3092352 35 18413106160557541038
-335352 9 18412260648889374381
-3711267 37 18260557705775985604
-395649 100 18040717017771158499
-3991529 128 17603597339658580444
-4073 2 18186523211063442754
-504579 68 16343985810286175918
-5470011 282 13758066433602126952
-5758199 1 18334575728628921587
-59521270 166 12031794647747223001
-59682541 35 17458348545845045825
-6126387 218 10809340044969316775
-67123 10 18333732416237484175
-9962374 69 8141789565620325624
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.41
-33.99
-2.27
-0.92
-1.07
-0.29
-0.08
-13.42
-2.79
--1.17
--0.3
--0.01
-0.39
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1294.392
-
-> <PUBCHEM_SHAPE_VOLUME>
-333.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997534.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997534.sdf
deleted file mode 100644
index 0c6cd370b7937b3f6285ab2cf9736795427518ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997534.sdf
+++ /dev/null
@@ -1,711 +0,0 @@
-49830589
-  -OEChem-10052120443D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-    0.5343   -0.8417    0.3081 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1495   -3.4070   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6749    1.9812   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3422   -1.4168    0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2966    2.6739   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3759    1.9454    1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7758   -1.4648    0.5069 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.2244   -0.4801    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1051   -1.3243   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6881    1.2521   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0899   -2.5116   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3746   -0.0749    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6035    0.5347   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1712   -2.2228   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3828    1.0447    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2982    2.3002   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7712   -3.0321   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8799   -0.7257    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1374   -2.2744    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5852   -2.3998   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9820    0.0229    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2602    0.3174   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2934   -3.1845   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0404    0.8140    1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0678    2.9872   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8116    1.5985   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5917    2.0952    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4775    2.4875    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2008    3.3053   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1859   -2.0087   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1083    0.7198   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8364   -0.6413    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5274   -3.9542   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5200   -1.5355    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6924   -1.8524    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7717   -3.3037    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2229   -2.3136    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4638   -0.1797    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5264   -0.3677   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8043   -2.5371   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9960   -3.4336   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0340   -4.1152   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3491    0.5290    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9668    3.4220   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0597    3.4130   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7804    3.8031   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1694    2.2864   -2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3299    2.7871    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8684    3.4965    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8071    3.4445   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4102    4.0581   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8680    3.4396   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 26  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 22  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830589
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-151
-275
-91
-211
-291
-230
-93
-17
-118
-402
-90
-216
-419
-62
-43
-285
-150
-3
-141
-355
-163
-367
-271
-218
-311
-124
-240
-56
-107
-426
-129
-250
-258
-358
-23
-361
-18
-169
-323
-189
-379
-29
-166
-49
-401
-427
-380
-416
-234
-11
-44
-147
-181
-336
-335
-383
-406
-415
-338
-176
-208
-84
-57
-389
-106
-5
-394
-301
-41
-278
-315
-286
-421
-52
-14
-21
-69
-164
-412
-103
-306
-341
-125
-331
-24
-349
-392
-187
-418
-409
-66
-80
-309
-205
-59
-294
-400
-67
-77
-269
-424
-372
-15
-342
-259
-326
-330
-174
-386
-423
-144
-382
-265
-214
-388
-95
-74
-303
-376
-34
-217
-354
-126
-38
-223
-51
-19
-373
-16
-257
-289
-360
-404
-86
-121
-420
-98
-196
-357
-170
-346
-128
-96
-384
-204
-270
-314
-8
-127
-120
-266
-200
-83
-403
-186
-267
-378
-410
-64
-1
-313
-206
-399
-279
-428
-381
-22
-136
-322
-247
-81
-131
-299
-155
-75
-241
-370
-40
-268
-68
-253
-273
-123
-318
-76
-422
-229
-215
-325
-35
-302
-391
-351
-194
-71
-287
-397
-368
-142
-65
-347
-246
-283
-261
-260
-158
-243
-221
-327
-110
-272
-63
-290
-244
-7
-340
-281
-300
-73
-13
-280
-113
-255
-55
-417
-296
-398
-256
-227
-348
-352
-390
-179
-224
-135
-251
-359
-9
-264
-407
-6
-122
-193
-209
-233
-408
-89
-295
-159
-37
-366
-385
-203
-413
-112
-165
-191
-39
-387
-222
-293
-282
-207
-182
-308
-168
-405
-202
-50
-371
-139
-395
-157
-109
-58
-111
-108
-369
-377
-312
-172
-363
-148
-171
-140
-324
-70
-329
-149
-138
-248
-143
-12
-32
-79
-101
-393
-31
-310
-414
-210
-226
-292
-320
-184
-30
-10
-102
-252
-137
-201
-185
-298
-99
-245
-334
-365
-26
-82
-198
-304
-317
-262
-343
-117
-160
-396
-177
-45
-332
-374
-180
-197
-236
-94
-277
-337
-146
-353
-192
-364
-72
-60
-316
-319
-362
-105
-249
-133
-33
-162
-350
-356
-232
-100
-284
-36
-199
-116
-130
-239
-212
-274
-288
-145
-425
-153
-85
-242
-328
-154
-183
-78
-321
-152
-254
-228
-161
-195
-237
-220
-344
-134
-27
-190
-104
-54
-339
-42
-47
-307
-92
-411
-87
-219
-119
-175
-276
-97
-213
-305
-238
-235
-231
-375
-88
-48
-28
-115
-61
-188
-333
-46
-297
-263
-225
-20
-178
-114
-4
-167
-25
-345
-156
-132
-53
-173
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-11 -0.18
-12 -0.14
-13 -0.15
-14 -0.05
-15 0.29
-16 -0.33
-17 -0.15
-18 -0.15
-2 -0.57
-20 0.71
-21 -0.15
-22 -0.15
-23 0.18
-24 -0.15
-25 0.18
-26 0.08
-27 -0.15
-28 -0.15
-29 0.28
-3 -0.36
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.73
-43 0.15
-44 0.27
-48 0.15
-49 0.15
-5 0.3
-6 -0.71
-7 0.44
-8 0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 1 9 11 14 17 rings
-5 5 6 10 15 16 rings
-6 12 22 24 26 27 28 rings
-6 8 10 13 15 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.7088
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.805
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10883706 89 18041828516493850290
-12107183 9 18337096892424394266
-12422481 6 17894911840998090900
-12661589 4 10879982550051354356
-12975358 362 18190479190014111221
-13878862 14 18268698420736326070
-14251764 30 10663520626950507953
-14294032 229 18058455472984358535
-14790565 3 18196378245878823588
-14848178 96 18271530792981283019
-14904385 31 18335415746991608797
-15513586 35 17462852304238617853
-16120349 189 18409725162623370359
-16708801 149 18198058080202417985
-17134984 74 12103840177459802364
-19053607 189 18342730784865833641
-20511986 3 18334004021432415000
-20691028 202 18128832867199374225
-20715895 44 18410570643672189178
-21033648 29 17895764981144534693
-21302155 148 18410016575859030352
-21585481 104 14620804777908994569
-21599406 157 14476963376280870473
-21968339 14 16774081739854283486
-22033318 11 17968086522192651040
-22122407 14 17896608477750333968
-23559900 14 18268160759704077534
-24204213 265 17343774890746959566
-25025965 108 14256627766879727668
-2748736 6 18411411791938348389
-2838139 119 18129940199846323542
-312425 54 16515399668434297394
-3862424 121 12893919606495579429
-3918712 181 18201147819287428185
-392239 28 16443615922038662962
-4144715 1 18187656850606718010
-44249763 50 17130694158161696114
-474113 269 10737870703376525385
-5104073 3 17894629270562302106
-5372103 7 17969482842162623013
-60123966 16 18129385903893672254
-6036956 94 18408892815374402813
-6697151 62 17909834227958907095
-7808743 9 18270683181116891130
-9849439 229 18410579487242486431
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.97
-19.34
-4.54
-1.71
-9.98
-0.39
-0.16
--22.52
--0.35
-0.4
--2.09
--0.41
--0.48
-1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1242.128
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL199755.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL199755.sdf
deleted file mode 100644
index fdc97a12bfd5a4c5799b72a6fe05be8ee5fec10c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL199755.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-44406074
-  -OEChem-10062121543D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -0.1630    3.2576   -0.1004 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9861    2.5471    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8181    0.2452    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3651    1.9311   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5094    3.0055   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2357   -0.0154    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8767   -0.2050   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5009   -1.2222    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4800   -1.5294   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1047   -2.5448    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7637   -2.7157   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3098    1.5237    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8332    1.6207    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4159    1.0390   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0957    0.5626    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3601    2.4142   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7246    0.7036   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4229   -0.5517   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8011   -1.7180   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7218   -0.6033    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4784   -2.9360   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3992   -1.8213    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7776   -2.9876    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6914    0.8663    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6078    0.6224   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9685   -0.1808   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5704   -1.2566    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9618   -1.1115    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4136   -1.5110   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0287   -1.6530   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3968   -3.3760    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0153   -2.6010    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8476   -2.8239   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4055   -3.6387   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1973   -0.5554    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1648   -0.4799    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3563    2.1090   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7944   -1.7068   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2293    0.2861    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9956   -3.8439   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4098   -1.8623    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3050   -3.9358    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 36  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44406074
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-19
-2
-17
-4
-7
-8
-3
-9
-16
-12
-6
-11
-15
-5
-13
-18
-14
-21
-22
-20
-23
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-12 0.71
-13 -0.05
-14 -0.01
-15 -0.15
-16 0.39
-17 -0.2
-18 0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.73
-35 0.37
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-5 -0.73
-6 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 1 13 14 15 16 rings
-5 4 5 14 16 17 rings
-6 18 19 20 21 22 23 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02A5953A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.8856
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.864
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17772730901012218447
-108634 29 17533506887021808170
-10928967 22 18126299768370768407
-11070050 100 17343769672145021216
-11135926 11 18192153917319584716
-11405975 8 18342182133275323793
-11595378 159 14692579770945318963
-11796584 16 17821999926419995625
-12107183 9 18269570347096688401
-12422481 6 17346319250209084334
-12596602 18 16773795926385740706
-14429380 30 18408323280882214722
-1454969 45 18409728496166870556
-14681488 357 17916321458531985934
-14790565 3 17616538797228028012
-14848178 5 18411973667870195547
-14866123 147 18122629349517753161
-15250474 111 18271806873574054447
-15352361 1 18410293584011763442
-17492 89 18410013281888328147
-17857418 61 18342173366972310943
-19141452 34 18196657280729093465
-19315092 285 17202192118171958843
-20028762 73 18201433688321644142
-20567600 70 18335136492939855146
-20645477 70 18260828262454452441
-221490 88 18335988643956755777
-22393880 68 17822278081608382667
-22620623 9 17023454244971373269
-23379529 103 18197508324546661598
-23559900 14 18409160039295580465
-23572383 38 18335691797492676475
-314194 84 18339928224231308105
-3246872 21 18410849936954310762
-325973 47 18338238274928962467
-3421961 26 18411139164530847224
-4280585 95 18261944142498025146
-44062 13 18263082128553705853
-46194498 28 17243288598864230871
-463206 1 18408610257622133579
-5104073 3 18272093790000172561
-5365585 94 18187655734110139907
-5486654 36 18264220131609713217
-559249 180 18266175037888764513
-6431902 208 18410291414963984898
-6433294 58 18338802345810202130
-7970288 3 18265048034033421786
-88748 71 18335990808905064147
-9709674 26 18261680367065496299
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.37
-12.81
-4.29
-0.95
-2.47
-0.53
-0.02
--12.17
--0.28
--1.47
-0.3
-1.11
--0.43
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-984.487
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997597.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997597.sdf
deleted file mode 100644
index 9516c42ab850241bc3430c306a9fcd4a43bc635e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997597.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-49830445
-  -OEChem-10052120443D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -5.0682   -0.0304    0.2820 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4419   -0.3445   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5297   -0.4056    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0470   -0.5772   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5952   -0.3945    0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8992    0.9008    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5131    2.7719   -0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5478   -0.6333   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1178   -0.6183   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6599    0.5235    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2671   -0.6874    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2737    0.5603   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6371   -0.5907   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1830   -1.8356    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5622   -1.8883    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7023   -1.5349    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4396    0.3122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8801    1.7293    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0797   -1.5213    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8170    0.3260   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7193    1.4562    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6957    2.4820    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8057    1.5158   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6452   -2.7795    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3164   -0.2605   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8209    1.9707    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1986    1.9979   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0590   -2.8222    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3186   -2.2583    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1614    1.0242   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7050   -2.2458    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2403    1.0515   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3456   -1.0328    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7619    2.2527    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3886    2.2219    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5672    3.5611    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2748    3.4431   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5985    3.1576   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 18  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 16  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830445
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-12
-52
-15
-51
-19
-18
-37
-1
-47
-49
-45
-38
-24
-16
-46
-10
-5
-48
-17
-14
-20
-42
-7
-13
-9
-39
-3
-11
-6
-41
-36
-43
-8
-21
-40
-44
-26
-50
-4
-33
-29
-32
-34
-27
-22
-35
-25
-23
-30
-28
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.33
-11 -0.15
-12 -0.15
-13 0.2
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.11
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.37
-23 0.15
-24 0.15
-25 0.42
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-37 0.4
-38 0.4
-4 -0.76
-5 0.3
-6 -0.71
-7 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 donor
-3 6 7 21 cation
-5 5 6 10 11 21 rings
-6 8 10 11 12 14 15 rings
-6 9 13 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.736
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.78
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603860157144395208
-105312 117 15913325780510315773
-10595046 47 18342170103055921359
-106641 1 18113903805812653539
-10670039 82 15984834700506724409
-11089746 13 17703782635203747744
-11370993 144 18334297526680930579
-12107183 9 17836928902134177763
-12236239 1 17846493751415895974
-12403259 415 17822282462390837022
-12596602 18 18335140878206634875
-12670543 26 11959741451597725667
-12788726 201 17560525005825474648
-13073987 5 18410013217643192915
-13167372 99 18342738486042517960
-13288520 33 11386367037297613183
-13668630 136 11674876667569312800
-13675066 3 17603583023815105791
-13785724 45 17693096267072602846
-13955234 65 18261945281239761634
-14251751 18 12252192882832077117
-14251764 75 17536607557706305412
-14341114 176 18113334215686642862
-14573314 32 13326862131709513042
-14790565 3 18411702062860271221
-15048467 5 18343018899887850339
-15163728 17 16916239754230199457
-15183329 4 10159697971916668865
-15209294 21 18410576159048481269
-15475509 35 15937229146650962968
-1601671 61 17274822445687188920
-17349148 13 12251900373867760940
-17844677 252 18339365166987957551
-17857418 61 8358259245759194173
-17980427 23 18412550886617844621
-1813 80 16298108670157941479
-18222031 100 8430327857152932540
-18785283 64 17315084478485044796
-19958102 18 11167932529506181017
-20281389 69 18060416919548263385
-20645477 56 17967524688302634822
-21033648 29 17750212812147854021
-21150785 3 15410887492098502645
-21267235 1 18260545581525867782
-21521239 73 10087631577548877693
-21637258 2 12829500276769540721
-22122407 14 18272380788594989177
-22393880 68 11599725022299299939
-23035841 295 8286199457794551989
-23559900 14 18335692828981549314
-25122255 55 12107784064779619785
-2838139 119 17489300855019344609
-3004659 81 10159695785398240788
-312425 54 17531253816482988817
-314173 85 16660649527357366359
-34797466 226 17632585980260841045
-3545911 37 18186798093612831238
-4073 2 18113623421162083106
-465052 167 11458425721982817648
-5104073 3 17822840975532180640
-531348 171 10375609074715946603
-542803 24 18131347527005195342
-54446538 1 18341891896533323073
-7495541 125 12685100288684566382
-8272917 22 18271807891708299974
-90127 26 18339938017194657715
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-424.94
-15.29
-2.15
-1.03
-5.56
-1.05
-0.06
-6.97
--3.8
--0.54
--0.39
-1.04
-0.08
--1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-916.444
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997611.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997611.sdf
deleted file mode 100644
index addccd05ab719c02767b980bc6615ddbac2f8974..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997611.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-23295827
-  -OEChem-10062121543D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    1.9058    3.7431    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2337   -0.3653    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0929   -2.3538   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3508    1.2389   -1.0966 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -5.3488    1.2390    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2421   -3.3596    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7910    0.3150   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2290    2.8861    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8965    1.0463    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7065   -1.5132   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7544    1.1361    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.6057    0.4602   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1052    1.7743   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5778   -0.8040   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6311    1.4043   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4684   -0.6350   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8698   -0.3258   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1594    2.7668    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4838    1.9873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8460   -0.4098   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3514    0.8934   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1346   -2.2111   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0690   -1.1091   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3669   -2.8701    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4711   -1.0862    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5918   -3.7499    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6177   -0.0978    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0859   -1.6258   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6387    3.8158    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8790    3.0009    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5600   -2.4437    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5595   -2.4406   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9499   -2.9339   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7013   -1.3019   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5235   -1.7175    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5247   -1.7159   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2023   -3.5373   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1787   -3.5655    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2927   -4.8015   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5808   -0.6158    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5652    0.5517    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5664    0.5533   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 11  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 24  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 23  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 21  2  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 25 36  1  0  0  0  0
- 26 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  CHG  2   4  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23295827
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-8
-7
-10
-6
-4
-2
-9
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.55
-11 0.91
-12 -0.02
-13 0.12
-14 -0.33
-15 0.1
-16 -0.15
-17 0.14
-18 0.71
-19 -0.15
-2 -0.43
-20 0.12
-21 0.13
-22 0.18
-23 0.81
-24 0.57
-25 0.28
-26 0.06
-28 0.15
-29 0.37
-3 -0.57
-30 0.15
-34 0.37
-4 -0.52
-5 -0.52
-6 -0.57
-7 0.33
-8 -0.55
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-3 7 9 15 cation
-5 7 9 14 15 17 rings
-6 12 13 16 19 20 21 rings
-6 7 8 12 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0163775300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.3319
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.125
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266458891966289613
-10411042 1 18338517572330250086
-10616163 171 18411983580918803087
-10622 236 16982074404334435967
-10675989 125 16965471280322072213
-10906281 52 18270416983169819780
-10967382 1 18338516322794940613
-1100329 8 18411140234114698081
-11227688 84 17402616740748405238
-11578080 2 17416673847180752073
-12107183 9 18341345431107288355
-12553582 1 18337096861588579963
-12555020 224 18410282598255339581
-12633257 1 18412551989912261865
-12788726 201 18116711812054169232
-12838862 33 18265315253596503725
-13140716 1 18341896337434698225
-14790565 3 17619634583484260832
-14866123 147 18410860997370492899
-15196674 1 18410855511873660068
-15927050 60 17765434632339703004
-16087824 20 18337671889929859437
-17492 89 18122061163777664467
-19141452 34 18411703166903963857
-19319366 153 17822578196379999698
-21133410 171 17402836505614544154
-21236236 1 18411419535548261138
-21267235 1 18338524049056335096
-22122407 14 15769772463797014290
-221490 88 18264774431192901963
-22311459 1 18410856512443050820
-23402539 116 18411415107800612198
-23559900 14 18340760516042606136
-23622692 118 18269832176544788039
-3178227 256 18263941964364676985
-335352 9 18410572873319651669
-34934 24 18336824178347036363
-350125 39 18266744760625628015
-4616759 239 17987787524188506714
-484989 97 18336258055483681663
-5104073 3 18343018942779573248
-5486654 2 18410015404129368318
-5486654 36 18335709381326208643
-59755656 215 18339644417710107998
-9709674 26 18191306189912640131
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-495.53
-13.33
-4.02
-0.65
-14.98
-0.81
-0
-5.45
--0.01
--3.51
-0
--0.36
--0.08
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1079.811
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997617.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997617.sdf
deleted file mode 100644
index 0ef60ec266667bcfec19d8dcb6c2baba569e995d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997617.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-6539952
-  -OEChem-10062121543D
-
- 70 75  0     0  0  0  0  0  0999 V2000
-    5.7500    2.1664   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4555    0.7179    0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0743   -1.2201   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9377    2.2003    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0458   -3.6049    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2008   -4.5421    0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1457   -3.2125   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0013    0.6136    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5243   -1.0029    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4238    0.0780    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6289   -0.2919   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9087   -0.1065    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1149   -0.4785   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0322    1.2296   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8374    1.5743    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5567    1.3423   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3619    1.6883    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4408   -2.4256    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1504   -0.2340   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9238   -2.2071   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0989   -0.8170   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3916    2.3067    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7495   -3.3259    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2936   -0.0507   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1445   -4.6052    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9726    0.4993    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7774    0.1454   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1338    1.2442    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9385    0.8903   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6166    1.4398   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8311    1.9147   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1860    0.6044    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5284    2.9800    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2751    0.3510    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6175    2.7265    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9910    1.4119    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5677    1.6079   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9681   -1.9907    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8908   -0.8794    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5827    0.7661    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9362    0.1294   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1095   -1.2738   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4324    0.8777    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5368   -0.5438    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8870   -1.1758   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6529    0.4795   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8651    0.5469   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6040    2.2052   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3941    2.5750    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5243    1.1512    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9392    1.7700   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9956    0.3405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7892    0.7086    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5998    2.3722    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4530    0.7975   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8123    2.7314   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6702    2.9834    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8671    1.3357    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5529   -5.5937    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6073    0.3597    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2615   -0.2769   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7101   -4.0480    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5883   -2.3214   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6281    1.6797    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3105    1.0386   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6599   -0.2387   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2387    4.0038    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5694   -0.6726    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1749    3.5527    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8399    1.2145    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 62  1  0  0  0  0
-  7 63  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 55  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 59  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 60  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 61  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 64  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 65  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 66  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 67  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 68  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 69  1  0  0  0  0
- 36 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6539952
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-5
-30
-28
-19
-34
-23
-31
-27
-6
-26
-15
-25
-33
-22
-24
-14
-13
-35
-17
-2
-29
-3
-20
-21
-4
-7
-11
-32
-16
-8
-12
-9
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.17
-14 0.27
-15 0.27
-16 0.27
-17 0.27
-18 0.11
-19 -0.3
-2 -0.81
-21 -0.05
-22 0.27
-23 0.41
-24 0.05
-25 0.47
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.05
-30 0.08
-31 0.08
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.81
-5 -0.57
-55 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.4
-63 0.4
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.9
-70 0.15
-8 0.27
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 4 cation
-1 7 cation
-1 7 donor
-3 3 5 18 cation
-3 5 6 25 cation
-5 3 18 19 20 21 rings
-6 2 4 14 15 16 17 rings
-6 24 26 27 28 29 30 rings
-6 31 32 33 34 35 36 rings
-6 5 6 18 20 23 25 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0063CAB000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7442
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.257
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 17704076200366269361
-10076449 9 12103846769981192557
-10190206 1 18199175365006342719
-10411042 1 17543350458107057875
-10533779 47 16588306034046995625
-10904742 90 18411417323465419723
-11135609 201 18411417298207643737
-11135926 11 18334850615584320855
-11136131 41 18116147766572695042
-11297750 10 17317039139460518766
-11443803 9 18261105326922185235
-11475781 23 18130798892879307676
-11621639 307 18198903605420208801
-11621639 336 18127694833419940601
-11823591 26 18411703196520569383
-12013929 2 18059861680401399260
-12013929 27 9870591272873029977
-12047536 79 17459738225901170073
-12098696 120 18409733941436406725
-12107183 9 18187922950364730380
-12522641 68 18131071566751500751
-12838862 33 18412819192481254081
-13008946 335 18113622287084988938
-13150687 139 17917439709027941950
-13248334 5 18194684761206723570
-14150023 24 18260826007649753098
-14394314 77 18189327035372205544
-14937079 2 18265333902935885946
-150020 25 14692564446649530720
-15021287 119 16878777361705224214
-15150948 74 18409729551943394053
-15289351 153 18272652303932332456
-15392192 29 11025807495777930033
-15439362 3 18410292476142881454
-15840311 113 18411983525484843206
-15890870 6 18411419522489364081
-1818759 1 8574712408139995501
-19302320 297 17894918459469516820
-20105231 36 13407067090684759240
-20505436 4 18202278100730565951
-20554085 129 18131062754174213626
-21033648 29 18260556644591411534
-21362857 166 9871204869054464384
-21403212 168 18408037416954822866
-21585481 151 11025801998858139369
-21591340 7 18335977653346351031
-23522609 53 17630904716310224753
-24771293 8 18113337506122527301
-3633792 109 18341896273379265370
-3918712 181 18341893008645672721
-397638 26 18114180865135761320
-4073 2 18333737901997853123
-445580 126 18408323276312531460
-4516262 110 18340764863097928117
-45377200 153 15984808390977090087
-4756326 101 17561072645191280240
-5080951 261 17201362016932138998
-5385378 56 18334858290601655570
-54039377 194 8935002577004315745
-5470011 282 12967134908561890432
-57303763 39 12902130703011893568
-57527293 21 15792310317747491247
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.11
-30.47
-4.35
-1.36
-21.42
-6.09
--0.22
--41.33
-6.51
--2.41
-0.87
-0
--0.55
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547
-
-> <PUBCHEM_SHAPE_VOLUME>
-377.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997623.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997623.sdf
deleted file mode 100644
index 3e6c391fea519588c051a0209c1d61142a65a90a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997623.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-11292807
-  -OEChem-10052120443D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -8.4560   -1.3857   -1.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4893   -0.0331    0.0648 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4084   -1.7417    0.8654 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9839    1.4431    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6929   -1.5616    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8897   -0.9690    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1551   -0.7147   -0.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4361   -0.3685   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4702    1.2246   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4269    0.0325   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6299   -0.7726    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1876    0.4347   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9917   -0.1596   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2540   -1.0117    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9604    1.2549   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3437    1.4740   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5783    0.2453    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1419    0.9275    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4611   -1.4313   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2277   -0.5293   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7594    0.7426    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0786   -1.6163   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6931    0.2358    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0992    0.0678    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8470   -0.5349   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1784    0.2485    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7827    1.6053    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1930    1.4394    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0347    2.2080    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3373   -0.7540   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8814   -1.9654    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3377    2.0673   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7439    2.4275   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5102    1.9295    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0824   -2.3016   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6698   -2.5134    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1688    1.6312    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6774   -2.6116   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4661   -1.6696   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7775   -1.6046   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4416   -1.3708   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1937    2.1378   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4706    1.0889   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9409    2.2737    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1590    1.9272    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1093    3.2760    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 28  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11292807
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-25
-13
-23
-16
-4
-24
-7
-27
-19
-14
-9
-22
-6
-26
-20
-12
-17
-3
-21
-11
-28
-2
-15
-10
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.34
-11 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.37
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 0.12
-24 -0.14
-25 -0.15
-26 0.69
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 1.16
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.37
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-5 0.3
-6 -0.71
-7 -0.55
-8 -0.55
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 9 17 cation
-5 5 6 11 12 17 rings
-6 10 11 12 14 15 16 rings
-6 13 18 19 20 21 22 rings
-6 23 24 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00AC508700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.4292
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18411138039043583186
-100830 39 18408604756311962737
-10162869 55 18040715892072092388
-10299344 5 18410573985156732397
-10319688 140 14332584245632843924
-11135926 11 18342728603302093759
-11315181 36 18410012127375438993
-11719270 70 18201719523016863214
-12082328 90 18341894057149715109
-12089408 11 18409167693006033352
-12664476 115 18059853957469894337
-14118638 360 16056608599286120227
-14150022 121 18130792201305300161
-14202775 3 18410579478526600794
-14251764 18 18335421265881385796
-14251764 46 18334857220716656655
-14400156 96 17822577243751893756
-15131766 46 15938968745169596046
-15198563 99 15068897504329910150
-15301273 46 14345792734519475962
-15328684 2 18265889155711256576
-15461852 350 18060700606638859783
-15510794 2 17775290434662371198
-15840311 113 18187368753544440604
-16120349 18 18113338644141277884
-16989713 51 17346021382280929159
-17686467 74 18334294292887418729
-18335252 98 18131073718940805423
-18608769 82 18342737425370114481
-19611394 137 18116727390411871595
-21095123 145 17346596396369956397
-21315763 28 18408886230645419989
-21362267 20 18114463444099676627
-21362267 313 18264202509791258632
-22224240 67 17821447958571557322
-232437 2 18411419497510402610
-23569917 315 18200602393565536798
-24771293 8 18335990783304591917
-249057 3 15430043174829218683
-3092352 35 18408039611667676730
-335352 9 18409732881069841852
-335507 130 18060419131894147541
-33684 2 18410292510174746987
-395649 100 18334575793929553003
-4073 2 18040723605575361226
-4325135 7 18412544314636814703
-5381727 24 18413669102669873526
-5758199 1 18333732403579578698
-59682541 35 18343017809076920754
-67123 10 18410575088958046208
-9663363 56 15626503883549483449
-99344 41 18410293584170226887
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-564.79
-34.46
-1.73
-0.72
-11.36
-0.21
-0.03
--1.45
--1.54
-0.89
--0.04
-0.15
--0.08
--1.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1259.938
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997759.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997759.sdf
deleted file mode 100644
index 96b08647757ec6418f22822ad6c7440b4b4a98e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997759.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-46435372
-  -OEChem-10062121543D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.5860   -1.9959    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8234    2.0737   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2127   -0.1867   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7890    1.1066   -0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2983   -2.4162    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3775    0.2089   -0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5348   -0.6633    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1261   -1.0662    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0087   -0.2890   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6898    0.2523    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4598    1.0284   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7493   -1.9882    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3585   -0.7668    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5273   -2.8297    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6285    0.1670   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8440    1.2038    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7838    0.0401   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7216    1.0333   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9369    2.0702    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6213    1.1537   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3309   -1.2399    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8758    1.9850   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0060    0.9873   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7156   -1.4062    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5531   -0.2926    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2292    1.8308   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0967    1.9533   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7197   -2.4654    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7156   -3.9148    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5235   -0.5635   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1275    1.2808    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0868    1.1810   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4520    0.9680   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0581    2.8101    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2022    2.1548   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7487   -2.1487    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7268    2.6595   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1420   -2.4030    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6186   -0.4940    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5384    1.3705    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5559    1.2519   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7266    2.8044   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46435372
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-27
-14
-18
-24
-28
-10
-29
-19
-6
-26
-16
-25
-4
-7
-13
-20
-1
-3
-23
-17
-5
-21
-15
-8
-30
-12
-22
-9
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.03
-11 0.14
-12 -0.14
-13 0.72
-14 0.38
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 -0.15
-26 0.28
-27 0.15
-28 0.15
-29 0.06
-3 0.6
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-5 -0.58
-6 -0.55
-7 -0.06
-8 -0.03
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 3 4 8 9 11 rings
-6 10 15 16 18 19 22 rings
-6 17 20 21 23 24 25 rings
-6 3 5 7 8 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02C48C2C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.769
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.802
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967816045830249345
-10066227 112 18409445894943637108
-10411042 1 17834677480895597955
-106641 1 18113907066009303561
-10835480 77 18412260670933961704
-10906281 52 18202014196137410631
-11089746 13 17988920059434666225
-11315181 36 18343865533196212841
-12166972 35 11815893470464587210
-12236239 1 18186518812974109546
-12616971 3 16515689982849679502
-12788726 201 17702666536549230641
-13533116 47 18059290951381191450
-13668630 136 12967122818186344821
-13782708 43 11025797608846953736
-14790565 3 18195531389949761977
-15021287 119 17095245851874290973
-15183329 4 18272932704513279688
-15276724 80 18336260150610226692
-15400415 2 18409448115927207698
-15461852 350 17703788158626474085
-1577012 14 18334573564698380434
-17093844 174 18334012830473239595
-17980427 23 18334016133060653631
-18608769 82 18411704327263097955
-20281389 69 18186800257849080437
-21033648 29 17987786527856229240
-21130935 74 18334856130491978426
-21150785 3 16773793710288000269
-21236236 1 18411699915867363623
-21298829 104 18409732867779316596
-22288116 15 17632284718997467815
-23081809 10 18412819201192105166
-23559900 14 18270674376338846040
-23576562 1 17273684554422144636
-300161 21 18408884057782124462
-335352 9 18410011026676738903
-34934 24 18335698334644105163
-397830 11 16226913166424979409
-4073 2 18187369869840434954
-4169191 19 18411419505420063261
-4340502 62 16371012858284867891
-5104073 3 18260266373701072594
-6328613 192 18411982463868311297
-636775 72 18343580763505664552
-7226269 152 18272654519956381961
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-21.92
-2.5
-0.77
-18.61
-0.76
-0.01
--14.76
-1.26
--0.83
--0.23
--0.98
--0.18
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1114.345
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997764.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997764.sdf
deleted file mode 100644
index 8fa8029a144f7f9e8f4ce898bcd3b8d3b7b0fe01..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997764.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-49830288
-  -OEChem-10062121543D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    1.1301    1.1228   -0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3942    0.4315   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9893   -2.7076    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6963   -3.4461    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2473   -1.2230   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4337   -1.1096    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7173   -0.5024    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6382   -2.4843    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0813    0.8839    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1058   -0.6558    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6548   -1.5099    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0905   -1.6103    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4374   -2.9524    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8660    1.3510   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6507    1.7644    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7683    0.0764   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2519    0.1696   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2201    2.6989   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0048    3.1121    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7895    3.5794   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8815    1.3189    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0144   -0.8915   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0359    0.3457   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2734    1.4070    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4064   -0.8035   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9724    1.6349    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9456    0.4095   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7362   -1.4900    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4273   -3.6164    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3326   -3.7205    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2081    0.6825   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0413    1.4187    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9003   -1.9980    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8301    3.0631   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6702    3.7977    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0650    4.6288   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3053    2.1543    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5685   -1.7891   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6974    2.3272    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9954   -1.6296   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6870    2.5023   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7456    1.7767    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0592    1.5308    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830288
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-8
-7
-4
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.15
-11 -0.3
-12 0.12
-13 0.16
-14 -0.15
-15 -0.15
-16 0.54
-17 0.09
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 -0.15
-26 0.28
-27 0.15
-28 0.15
-29 0.27
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-5 -0.55
-7 -0.05
-8 0.11
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 3 6 7 8 11 rings
-6 17 21 22 23 24 25 rings
-6 4 6 8 10 12 13 rings
-6 9 14 15 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.5722
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337954472660128603
-100830 39 18410573998448270992
-10411042 1 17905890632686270843
-10670039 82 18410568509374123561
-10835480 77 18342736317638025156
-11135609 187 18192706749422430293
-11135609 201 18270971120731422465
-12107183 9 18118675522762931226
-12390115 104 18338243678313338055
-12422481 6 17168710708667680223
-13073987 5 18334858325003826098
-13885169 127 18411701019968825098
-14251764 75 17838908036392772841
-14347329 18 18340761559503323241
-14466204 15 18409166606263172072
-14508225 48 17767109171295486711
-14598715 104 18059280064013675760
-14790565 3 18122064204371481683
-14931854 50 18129087936838792773
-14950920 106 14635172113223356045
-15021287 119 17022906769974938908
-15042514 8 18048322433915640651
-15152005 290 18337389319277441997
-15183329 4 18412826859271365610
-15419008 42 18059299734615530614
-15439362 3 18050849910335623661
-15513586 35 17170143540187004469
-155225 5 18340487742585994624
-15980000 95 16968857758613179586
-17093844 174 18408882966881381216
-17349148 13 12967130527546944646
-17844677 252 18337679736264721260
-18608769 82 18411984676794327051
-21033648 144 18188763938898857533
-21033648 29 18130495422931858480
-21236236 1 18411418423114262629
-21279426 13 18270971137578962254
-21315763 129 18340206414095957916
-21421861 104 17750221523138102466
-23522609 53 17676786335551545812
-23559900 14 18130504223631175216
-23569914 152 16766781893083992620
-23569943 247 16734083684542630994
-283562 15 18408321116952005091
-32027 91 17842576058580184174
-350125 39 18410578392674178843
-4073 2 18261679259623726106
-4144715 1 18336557087875462362
-4214541 1 18410857702349192050
-445580 37 18338810000217202020
-474 4 17905884783140098051
-5104073 3 18113900420724706362
-5283173 99 18413389852058590832
-5372103 7 17242712218933873117
-6327066 14 18261949627656922821
-6328613 192 18335424595336173860
-636775 72 18340483478453317272
-7226269 152 18201722834067123648
-7288768 16 17968946275939534067
-7808743 9 18409446956185291577
-9980921 221 18057069950999824780
-9981440 41 18334580114513308795
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-17.88
-3.91
-0.82
-30.57
-0.14
-0.04
--12.92
-0.89
--6.94
--0.33
--0.56
--0.36
-1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1134.273
-
-> <PUBCHEM_SHAPE_VOLUME>
-269.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997822.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997822.sdf
deleted file mode 100644
index 1cd0a5e5a6d327415e052393f6d6377d5a9aac70..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997822.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-18450667
-  -OEChem-10062121543D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-    0.8910    0.2857    1.7977 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2471    1.8077   -0.4528 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6629    1.4714   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6714    2.3320   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9324    0.1440    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3761   -1.9205   -2.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9634   -1.6557   -1.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4082   -0.1699    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4657   -0.7545   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8415   -0.1451    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8464   -0.5758    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8749    0.9377   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9363   -1.0649   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5993   -0.1132    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4691    0.9204    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3013   -0.8943    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8074    0.4219    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5900   -1.1803    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6653   -1.4417   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9855   -1.1847    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8193    1.8332   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0753    1.3182   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6250   -1.7264   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0229    0.2328   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3422    0.3980    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8986   -1.8563    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9398   -0.5639    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4070    1.8291   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2178   -1.6911    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9254    3.0062    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8883    1.7294   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2767    0.9310    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0979   -2.0078    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5674   -1.9913    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6003    2.7551   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6930   -0.4503    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4048   -2.1406   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5503    0.9833   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3499   -2.7404    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9634   -0.4529    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9303    1.1132   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0187    2.0047    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3284    2.7750   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6824   -2.4392    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7969   -1.3351   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0520   -2.1569   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4707    3.9193    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8534    3.2100    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2759    2.6115    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 30  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 23  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 29  2  0  0  0  0
- 26 39  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 40  1  0  0  0  0
- 28 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18450667
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-11
-18
-9
-20
-3
-16
-13
-17
-19
-12
-10
-5
-8
-15
-14
-1
-4
-6
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 0.05
-11 0.04
-14 -0.15
-15 -0.15
-17 -0.11
-18 -0.15
-19 0.41
-2 1.2
-20 -0.15
-21 -0.15
-22 -0.33
-23 0.16
-24 -0.15
-25 -0.01
-26 -0.15
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.65
-30 0.11
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-44 0.15
-45 0.4
-46 0.4
-5 0.03
-6 -0.62
-7 -0.9
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 7 donor
-3 6 7 19 cation
-5 1 8 9 11 17 rings
-5 5 12 14 21 22 rings
-6 10 12 14 15 18 20 rings
-6 16 24 25 26 27 29 rings
-6 6 9 11 13 19 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011988EB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.9476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.996
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18410577301304352391
-10299344 5 10375868589113494009
-10554248 39 18200869582820943174
-10670039 82 17345771711268142768
-10673678 19 18341898532337020692
-10835480 77 18334576832672672769
-10906281 52 17845388690837969667
-11607047 141 17387685003849618235
-11719270 70 18059851714616309383
-11991303 11 17775000223574897271
-12236239 1 18341612642413530498
-125118 31 18187365406673153116
-12522641 126 16988292954379733790
-13533116 47 17168140079988083778
-13617811 41 17418375783622159504
-13668630 136 14476951290949456437
-13673619 4 10447929460142988107
-13911987 19 17775569736738764969
-14347424 109 18041273280174981258
-14767858 380 17060340716709752409
-14840074 17 17274824640679214685
-15131766 46 18190742140854266980
-15183329 4 18060140937835179305
-15840311 113 17676488307190289063
-17492 54 17418375779248018287
-18335252 114 18202567272536278396
-20105231 36 14620792726531429333
-20157964 124 18334859385939349754
-20505436 4 18339357565914695766
-20511986 3 17676199165844927715
-20771845 171 18201721700111601926
-21033648 29 17240206555664841336
-21130935 74 17385725785582286971
-21344244 181 13758353379813603780
-21814621 53 17676776383436568193
-22122407 14 18188786032011005592
-23569914 2 17465329370866812700
-23569943 247 14044644148786799844
-23576562 1 17916576691400974645
-24771293 8 15936697063920621990
-3103668 31 16843302739674012767
-312425 54 17022621987604176970
-34797466 226 18336550425837477611
-394071 54 14635162260910926254
-397830 11 17895486911206809611
-4073 2 17530692034259856554
-4258327 124 18201719591661850527
-4340502 62 18260549978844781843
-44880568 143 18197782107717110213
-4516262 110 18341895230250871100
-5080951 261 16010146707998274274
-5104073 3 14202266944853350181
-54039377 194 8646497323710771872
-5486654 2 17346880044057098271
-6058803 2 14131633265681700147
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-598.4
-21.18
-2.37
-1.61
-10.14
-1.05
-0.2
-15.19
-1.22
--2.67
-0.55
--0.33
--0.48
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1324.978
-
-> <PUBCHEM_SHAPE_VOLUME>
-325
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997846.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997846.sdf
deleted file mode 100644
index cada3004434ddbf708ad0ce351187b20d3f9f3e3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997846.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-49830282
-  -OEChem-10062121543D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -0.4311   -4.9953    0.1977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6146   -0.4767   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2788   -0.5745   -0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7883   -2.7109    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2705   -0.5169    0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5231    1.8704    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6242    0.9672   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8993    1.4160   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4910    1.6321    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1521    1.2657   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7487    1.4799    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9940    1.9605    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4632   -1.2173   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6004   -2.5854   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7902   -1.3705   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0658   -0.7223    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3961    0.6555   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4289   -3.2883    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7776    0.7494    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2389   -1.4193    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6834    1.8502   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4067    3.0410   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7856    2.9896   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7781    1.2723   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0306    0.8498   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7937    2.4711   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2988    2.7029    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6312    1.2382    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0115    1.6917   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3782    0.2047   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8760    0.4298    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6306    2.0509    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9306    3.0448    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8818    1.7774    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4899   -0.9287   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5631   -3.0803   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4480   -2.4735    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2456   -0.7491    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6061    1.8721   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9009    3.9894   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3653    3.9086   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830282
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-24
-44
-35
-52
-18
-43
-3
-36
-41
-27
-13
-11
-12
-45
-15
-6
-32
-48
-19
-31
-20
-40
-47
-49
-51
-5
-37
-21
-26
-38
-29
-50
-25
-33
-28
-14
-42
-17
-46
-39
-8
-34
-10
-4
-22
-16
-30
-2
-23
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-13 0.41
-14 -0.15
-15 0.67
-16 -0.05
-18 0.49
-19 0.11
-2 -0.87
-20 -0.3
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.62
-35 0.4
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-5 0.03
-6 -0.57
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 2 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 3 4 15 cation
-5 5 16 17 19 20 rings
-6 3 4 13 14 15 18 rings
-6 6 17 19 21 22 23 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.21
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.934
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17112974630748465742
-10670039 82 17469894741357139468
-1100329 8 18411134728108874042
-11370993 70 18409722976200413589
-11582403 64 16519018106052483439
-11725454 13 17024568033486711037
-12107183 9 18335403674671138706
-12390115 104 18339939202135918709
-12403260 363 18339628044672536542
-12633257 1 18335972113102439124
-12788726 201 18053083301688168751
-13009979 54 16981801287321221931
-13140716 1 18409169904550051051
-13583140 156 17749109954872033523
-13590594 115 17402897721845840651
-138480 1 17762054337588269239
-14178342 30 18048299335643851960
-14767858 380 18199730592750119999
-14787075 74 18271801380869798727
-14790565 3 18411422808534795801
-14955137 171 18047190744055149754
-15475509 8 17842294566475812222
-17138139 8 17771031038928854903
-17834072 32 18411138051806996908
-1813 80 16977589015325902911
-18219364 16 18261671467983228445
-19591789 44 17834962971354604198
-19930381 70 18265048042628267285
-20028762 73 18200304425164829534
-204376 136 18410013213200084093
-20510252 161 18195244644589619883
-20739085 24 18119820114319472424
-21033650 10 16915968221596936128
-22182937 141 18339083816528368569
-23227448 37 18410853308660796253
-23558518 356 17972035001233004954
-23559900 14 18272369785510560114
-23845131 108 18334580127419387387
-283562 15 17615404096884891490
-335352 9 18410290294836766494
-350125 39 18337957908284928851
-3886686 26 17978188886536343890
-474 4 18340485561068505881
-5048184 11 18338238270506887908
-5104073 3 18334850667182048280
-6328613 192 18410579513851066804
-633830 44 18201723899276749525
-7832392 63 18410007784551365068
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.29
-9.38
-4.96
-0.92
-3.64
-5.72
-0.1
--9.49
-0.57
--1.01
-0.23
-1.1
--0.4
--0.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-979.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997872.sdf
deleted file mode 100644
index a120a6882b34c2c6105e6bc1a422d779d7c9323c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997872.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-49830767
-  -OEChem-10052120443D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -4.6365    2.5881   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1082   -1.0052    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6129    0.2107    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6001    1.0317    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3805   -1.0394   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3774    0.5338   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7824    0.8668    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4167    2.0429   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7515    2.3607    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8708   -0.6907    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7076   -1.3353    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6541   -1.3499   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4499   -0.7377    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9590   -0.7311   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8612   -2.5451   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3746    1.1955    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0812    0.6550   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5005   -2.5598   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4429    0.3035    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7571   -3.1575   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1120   -1.5045   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9282    2.4998    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2992    2.3678    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4312    0.1294   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1883    0.0560   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6609    0.4096    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8406    0.6853    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3648    2.2751   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5687    2.5347   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9171    2.8511    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6795    2.8292    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3610    0.1910    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8370   -3.0182   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2315    1.3289   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3257   -3.0578   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8786   -4.0961   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0779   -2.5907   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3876    3.4359    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5325    0.6425    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0861    3.1053    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830767
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-6
-12
-4
-10
-16
-17
-19
-13
-15
-5
-7
-9
-11
-18
-8
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.56
-10 0.54
-11 0.09
-13 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 0.11
-2 -0.57
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.3
-3 -0.66
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 0.03
-40 0.15
-5 -0.57
-6 0.3
-7 0.3
-8 0.28
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-3 4 5 19 cation
-5 4 16 19 22 23 rings
-6 1 3 6 7 8 9 rings
-6 11 12 13 15 18 20 rings
-6 5 14 16 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.6973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-105312 117 18342740740715530862
-11370993 144 18333731286613495724
-11595378 159 16588013585528985244
-12107183 9 18337944585697784522
-12403259 415 18338811038955637655
-12769317 202 18271519793311321777
-12788726 201 18049705601909833123
-12892183 10 17822014232734947770
-13103583 49 12108073215331867053
-13402501 40 18335137557939088333
-13544653 18 9367339349328151187
-13583140 156 17458895011460641242
-13675066 3 18186809110045780794
-13941219 33 9367072211469064397
-14251764 75 18412554218536734289
-14508225 48 17480848054396155199
-14848178 96 18342170033898562185
-14957384 54 18408315579936833090
-15188451 53 15285933523794337809
-17834072 32 18412545400920668462
-17868525 174 18263353708384553322
-20645477 56 18340774839589629066
-20715895 44 18269272370095912368
-21033648 144 18261103046235944253
-21033648 29 18412819209618581336
-21315764 268 18333447642631152565
-21401589 2 18334016073527196969
-21421861 104 17968361361676439610
-21713013 43 11815897829766292891
-23227448 37 18340767138723674247
-23559900 14 17917438627392683854
-27216 239 18333452071206424539
-283562 15 18194956568549485711
-2838139 119 18263916662210955125
-335352 9 18341333310767886830
-350125 39 18199471150491881235
-474 4 18270679736837585835
-5104073 3 18261105309984591242
-57724786 102 18269562645386402249
-6327066 14 18409724063080451301
-633830 44 17488484999736625687
-636775 72 17619911004413988648
-7808743 9 18339076102862290944
-7970288 3 8070021151699549097
-90127 26 18334304175337842714
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.65
-12.01
-3.46
-1.12
-4.97
-0.27
--0.11
--11.07
--0.96
--0.93
-0.87
--1.52
-0
-0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-990.254
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997892.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997892.sdf
deleted file mode 100644
index e7015cae816187620f7e908b38973e03a10dd23f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997892.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-49830909
-  -OEChem-10062121543D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    1.6803    3.6539   -0.0859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7666    3.2183    0.0363 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3267   -2.5068    0.0214 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5145   -2.9281   -1.1038 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4718   -2.9532    1.0645 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5039   -0.6427   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8038   -1.5038   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3636    1.4033   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6701    1.3838   -0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5892   -0.4285   -1.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8748   -0.8467   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6389    0.1755   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0440   -0.2702   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9794    1.0161   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7180   -0.4918    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3382    1.5373   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6098   -0.7661   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0085    1.9578   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2802   -0.3457   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0210    0.9635   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6563   -0.8149    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3255   -0.3977   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9872   -0.9046    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0365   -0.2342    2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5166    0.5840   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0474    1.9075    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6827    0.1291    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3782    1.4903    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6390   -1.1149   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9828   -2.2703   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1448    2.2675   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8345   -1.8297   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5536   -1.1439   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5251    2.4072   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5826   -1.1822   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5848   -1.0910    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5298    2.3910   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7219    0.8114    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6978   -0.4364    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1579   -0.8772    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7257   -0.1747    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1770    2.2256    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2612   -0.9639   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 29  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 29  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 23  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 27  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830909
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-49
-32
-63
-54
-30
-41
-56
-22
-50
-52
-15
-46
-51
-13
-44
-19
-29
-60
-42
-57
-31
-1
-26
-62
-25
-53
-9
-48
-34
-61
-24
-16
-43
-36
-59
-5
-4
-47
-45
-14
-35
-23
-33
-58
-7
-55
-3
-28
-10
-11
-27
-17
-6
-37
-8
-18
-39
-12
-38
-40
-20
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.51
-11 -0.37
-12 0.09
-13 0.35
-14 0.12
-15 -0.12
-16 -0.15
-17 -0.15
-18 0.18
-19 -0.15
-2 -0.19
-20 0.12
-21 -0.14
-22 -0.15
-23 -0.14
-24 0.14
-25 0.69
-26 0.19
-27 -0.15
-28 -0.15
-29 0.62
-3 -0.34
-30 1.16
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.37
-4 -0.34
-41 0.15
-42 0.15
-43 0.37
-5 -0.34
-6 -0.57
-7 -0.57
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 10 acceptor
-1 11 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 10 11 13 15 23 29 rings
-6 12 14 16 17 18 19 rings
-6 20 21 22 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-44
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BFD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.2295
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.721
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18265616674469817892
-10299344 5 17894352155277569776
-10319926 262 18342167878315544809
-11524674 6 17561361781904259583
-11646440 116 17346599677387496888
-11719270 70 18272651221289720806
-11761917 87 15912503311721949006
-11963148 33 18336822001395365774
-12166972 35 18187367648894131796
-13782708 43 18187079580930962185
-14068700 675 18334297543850971644
-14344974 204 18058728155889059303
-15021287 119 18201429320428905981
-15183329 4 17313100856360522162
-15301273 46 18059852832103702640
-15419008 47 17703501104609403616
-15419008 91 18270379642962350440
-15849732 13 17989203724992631580
-17844677 252 18339931506335687661
-18681886 176 18413102883449391544
-20028762 73 18342457066911483822
-21130935 74 18341047437459860930
-21267235 1 18410578396082870636
-23081809 10 17603869983501930900
-23522609 53 17824569425018223340
-23559900 14 18338229492564497289
-23569914 152 13339177693076063155
-249057 3 18409448069057074989
-25025965 108 18201426035244187351
-3004659 81 18260269642471916420
-3383291 50 18411696629648202899
-397830 11 17774709982722214018
-4073 2 18187089494126860515
-4340502 62 15410892943039989796
-5104073 3 18342177821381347049
-59682541 35 17988916774496666088
-9831232 110 18200602398044477710
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.5
-24.81
-2.99
-1.06
-5.82
-0.82
-0.39
--15.13
--0.03
--5.05
--0.1
-2
--0.34
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1207.882
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997909.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997909.sdf
deleted file mode 100644
index 287fef31a45359aaa2752d8149dc12773bd2967b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997909.sdf
+++ /dev/null
@@ -1,514 +0,0 @@
-49830412
-  -OEChem-10062121543D
-
- 62 67  0     0  0  0  0  0  0999 V2000
-    4.2886   -3.4407   -2.7624 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3071   -2.4499   -0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9007   -1.3525   -1.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5278   -2.9672   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2815    1.3327    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2216   -2.0001    1.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3130    3.4381    0.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5755    3.1473    1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2030   -0.7972   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3604   -1.8133    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4156   -1.7108    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4592   -2.6325   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3836    0.5580    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8836   -0.9612   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0560   -1.9052    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8615   -1.8053    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8578   -1.4165    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2139   -1.9550   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6005    1.0002    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4193   -1.5109    3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9404   -1.3163    3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4460    2.5980    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3564   -2.4316    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8520   -2.3022    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6378    2.3169    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0074    3.2246    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1452   -1.4489   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7572    4.2683   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5649    1.9510    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0646    4.0384   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4701   -0.1986    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5505   -1.7893   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1853    5.6422   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8724    1.7212   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6222    2.7649   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2006    0.7114   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2810   -0.8792   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6058    0.3712   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3043    0.0324   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2272   -2.1265   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9137   -1.2693    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9591   -1.8897   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4776    0.3680    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1228   -1.4301    4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2849   -1.0885    4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8166   -1.9055    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6285   -3.4579    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6482   -2.3350    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5504    2.7535    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5378    4.3975    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0390    1.1238    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6634    4.8401   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1568    0.0789    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3021   -2.7595   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8652    6.3144   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7514    5.6186   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0032    6.0786    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3103    0.7327   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6404    2.5866   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4518    1.6857    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5961   -1.1437   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1735    1.0802   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 13  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 43  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 33  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 37  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 60  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 61  1  0  0  0  0
- 38 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830412
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-139
-165
-35
-108
-129
-178
-71
-175
-118
-159
-106
-70
-13
-21
-173
-56
-152
-162
-34
-137
-128
-153
-115
-89
-97
-14
-193
-144
-140
-47
-154
-51
-67
-74
-147
-200
-61
-66
-99
-55
-187
-26
-185
-59
-169
-24
-73
-98
-6
-195
-42
-40
-54
-84
-25
-142
-3
-177
-32
-130
-166
-136
-197
-180
-164
-131
-111
-62
-168
-4
-112
-16
-64
-186
-27
-63
-117
-146
-199
-198
-41
-172
-5
-138
-119
-33
-102
-65
-104
-133
-57
-20
-183
-85
-15
-72
-196
-190
-151
-174
-150
-116
-202
-38
-123
-88
-7
-124
-171
-44
-143
-9
-36
-113
-105
-127
-86
-77
-68
-134
-179
-103
-181
-29
-19
-188
-167
-194
-45
-82
-184
-189
-155
-160
-79
-31
-161
-76
-156
-176
-93
-125
-101
-110
-2
-182
-141
-163
-192
-8
-28
-148
-46
-80
-52
-158
-78
-120
-92
-145
-43
-81
-135
-23
-107
-10
-157
-94
-60
-95
-122
-53
-22
-91
-126
-75
-37
-48
-201
-170
-18
-96
-109
-90
-87
-191
-30
-50
-11
-58
-100
-49
-69
-83
-114
-149
-132
-12
-17
-39
-121
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.16
-10 0.17
-11 0.05
-12 0.24
-13 0.36
-14 -0.18
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.72
-23 0.2
-24 0.57
-25 0.16
-26 0.1
-27 -0.14
-28 -0.14
-29 -0.15
-3 0.33
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-49 0.15
-5 -0.62
-50 0.4
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-61 0.15
-62 0.15
-7 -0.6
-8 -0.62
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-3 3 4 12 cation
-4 5 7 8 22 cation
-5 1 3 12 14 18 rings
-5 3 4 9 10 12 rings
-6 11 15 16 17 20 21 rings
-6 26 28 29 30 34 35 rings
-6 27 31 32 36 37 38 rings
-6 5 8 13 19 22 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-122.9733
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.151
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 17977666412101751885
-11170278 133 17610334948923557877
-11513181 2 18200867483167458743
-12202916 173 18192415575823217312
-12788726 201 18188493450174553147
-13402501 40 18190171472105824385
-13636023 20 18269828877767564931
-14040222 75 18116969226523990473
-14114211 68 17241057491892481451
-14395042 70 13066307812529326040
-14400156 260 18116709613621873961
-14537116 161 18334847283238533295
-15001296 14 18335412483565010345
-15081414 286 18265625449246084025
-15324884 4 17904228140944753402
-15790856 291 17968653946832322227
-16067689 134 17906727004737541085
-16992828 155 16030712222866618597
-17852330 28 12166650538682890142
-17909252 39 18271534108922609670
-19311894 1 17621324537408880904
-20764821 26 17826483628039227921
-20775438 99 18270667770658513647
-24941158 1 17058901468831815153
-4066623 53 18336546032433866214
-437795 70 18339092488252020783
-5081480 168 18268733708578162763
-513532 50 18197477697076384139
-6609424 69 16743702529319517048
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.12
-13.18
-6.12
-2.83
-14.55
-8.37
--0.82
--6.88
-9.81
--1.24
-1.46
--2.29
--3
-3.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1659.372
-
-> <PUBCHEM_SHAPE_VOLUME>
-403.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1997924.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1997924.sdf
deleted file mode 100644
index 052dbf794994a712d96c9b5e267c2cb92003e4d8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1997924.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-49830886
-  -OEChem-10062121543D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-   -1.9035   -4.2663   -0.0329 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7740    2.3526    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8804    1.3516    0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1931   -1.0726    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1738   -0.8329    0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4938   -0.5513   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6650   -2.7341   -0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3124    2.8119    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3702    2.6657   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5017    3.8892   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0715    1.9323    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0232    0.5612    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6493    0.2597    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9065   -1.6388    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7286   -3.0155   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5644   -3.5326   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3814   -1.4229   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3633    0.8697    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5655   -4.9580   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7151    1.5263    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7067   -5.4824   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4127    1.7778    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2712    1.8840   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6667    2.3872    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5251    2.4933   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2228    2.7449   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6500    3.0307    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4040    2.7752   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2187    1.9633   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9526    4.8199   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7695    4.0009   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8635   -0.1189    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4275    3.3034    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9133   -1.7938    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8502    1.1662    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7500    1.2456   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4072   -0.9890   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4567   -5.5699   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9897   -6.5249   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9909    1.5022    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7384    1.6917   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2103    2.5827    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9585    2.7714   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1992    3.2192   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830886
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-37
-40
-56
-79
-8
-57
-84
-48
-41
-86
-6
-45
-24
-58
-77
-3
-27
-87
-76
-68
-5
-52
-17
-11
-63
-65
-31
-12
-14
-59
-34
-18
-85
-72
-66
-23
-20
-50
-13
-38
-46
-47
-61
-73
-51
-22
-25
-80
-28
-60
-2
-7
-71
-83
-82
-54
-21
-44
-43
-75
-70
-42
-62
-32
-74
-30
-78
-10
-39
-35
-9
-81
-36
-15
-64
-19
-4
-55
-49
-29
-26
-33
-67
-16
-88
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.08
-10 -0.2
-11 -0.24
-12 -0.15
-13 0.37
-14 0.41
-15 0.04
-16 0.26
-17 0.72
-18 0.51
-19 -0.15
-2 0.3
-20 -0.14
-21 -0.11
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.1
-28 0.1
-29 0.1
-3 -0.71
-30 0.1
-31 0.1
-32 0.15
-33 0.27
-34 0.4
-37 0.4
-38 0.15
-39 0.15
-4 -0.58
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.62
-6 -0.87
-7 -0.57
-8 -0.01
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 donor
-1 4 donor
-1 6 donor
-3 3 4 13 cation
-4 5 6 7 17 cation
-5 1 15 16 19 21 rings
-5 2 3 11 12 13 rings
-6 20 22 23 24 25 26 rings
-6 5 7 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-57
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.2288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.751
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17114101063205035187
-10937287 8 18411419496845673423
-11056379 131 18050574233660039446
-11059845 2 18195218166938823096
-12107183 9 18335406964700769306
-12293681 160 17917997165412425072
-12788726 201 17974279134498802234
-138480 1 17690564078596793563
-13944108 23 17831589673664715028
-13955234 65 18050010995943627779
-14251764 75 18270409282784633977
-14294032 229 18266753548234035579
-14508225 48 17406830060752959983
-14849402 71 18051135791527124811
-15198563 99 17908705373451564775
-15230672 131 18409174312468794430
-15400415 2 18410855451581802385
-15419008 42 18059310824716551862
-15420108 30 18335131008092330078
-15439362 3 18411700942422115038
-15513586 35 16809274022772228764
-16087824 20 18195247944254060047
-16988056 13 17543906811042310668
-16990350 14 18123193403009315560
-17980427 26 18268980995240671055
-19319366 153 18199740363104794573
-19427546 62 18337671889444133915
-21033650 10 17901408980541203892
-21133410 127 17969788475413203468
-21133410 221 17127303341791032536
-21304303 282 18269544091318127183
-23559900 14 17905607706009834867
-23845131 108 18408882919589553835
-23929065 36 17910375510101753250
-3103668 31 18049999189258431335
-3627633 1 17690561205211347295
-376196 1 18261675853266332451
-4058900 60 18340216180371996313
-508706 21 17984413307359615296
-5219985 13 18410573985273147485
-57124632 79 18266735792554611601
-6058803 2 17841704111899934473
-6327066 14 18408602577983458773
-6695519 79 18196682677629987731
-7288768 16 18186238446214902091
-77188 2 17329992395705353559
-7808743 9 18338236084806131000
-9849439 229 18410570682369424089
-9961470 85 18341887490313362314
-9981440 41 18408606972072047979
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.03
-13.75
-7.83
-0.89
-5.15
-10.89
-0.04
--27.21
-0.83
--5.7
-0.8
-0.92
--0.6
-0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1105.409
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998110.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998110.sdf
deleted file mode 100644
index dec949d0ab8d37e033faf26236b1f20e2f58557f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998110.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-49830718
-  -OEChem-10062121543D
-
- 44 46  0     1  0  0  0  0  0999 V2000
-   -1.3605   -0.0510    0.1321 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3817    3.1149    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6323   -3.4005    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3447   -1.2015    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3420   -1.6932   -0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8066    2.7800   -0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7649   -1.4961    0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.6088   -0.4116   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1108   -1.8246    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6014    0.8596    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4050   -0.6681   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3944   -2.1965    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0120   -1.7298    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3901    1.8744   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1846   -2.4432   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1936    0.3466   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1864    1.6179   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0285   -0.4189   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9749    0.6704   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3054   -3.9142   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6240    1.9220    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2407    0.4724   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5445    3.3069    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5674    2.9344    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1117    1.5497   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9351   -2.4183   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0418   -0.2328    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5447   -2.6952    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1772   -2.0516    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8734   -0.9941    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9622    1.0125    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4223   -1.6525   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8134    0.1472   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8028    2.4044   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9092   -4.3802    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3526   -4.2184   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7615   -4.3083   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6711    2.1572    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5574   -0.4854   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3460    3.9276    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1104    1.4478   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4869    3.1677    1.3252 H   1  0  0  0  0  0  0  0  0  0  0  0
-    3.8599    2.6815    2.4164 H   1  0  0  0  0  0  0  0  0  0  0  0
-    3.6629    4.3489    1.8896 H   1  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 24  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  ISO  3  42   2  43   2  44   2
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830718
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-40
-36
-47
-55
-97
-51
-81
-86
-69
-5
-49
-104
-2
-35
-103
-44
-10
-31
-23
-89
-38
-88
-17
-62
-60
-63
-48
-28
-33
-12
-99
-52
-67
-25
-95
-68
-32
-73
-92
-98
-14
-21
-100
-18
-11
-29
-53
-71
-83
-43
-3
-34
-27
-19
-9
-91
-101
-50
-56
-4
-54
-37
-72
-93
-13
-87
-20
-82
-65
-64
-85
-46
-30
-8
-45
-77
-22
-41
-57
-58
-24
-96
-75
-61
-76
-94
-79
-6
-42
-80
-15
-74
-70
-26
-90
-102
-66
-78
-59
-39
-16
-7
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.08
-10 -0.15
-11 -0.15
-12 0.71
-13 -0.05
-14 0.08
-15 0.05
-16 -0.15
-17 -0.15
-18 0.33
-19 0.05
-2 -0.36
-20 0.18
-21 -0.15
-22 -0.15
-23 0.28
-24 0.16
-25 0.16
-27 0.37
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.15
-41 0.15
-5 -0.57
-6 -0.62
-7 0.44
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 1 5 13 15 18 rings
-6 6 19 21 22 24 25 rings
-6 8 10 11 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-3
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.9629
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.598
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18340491157363491402
-10937287 8 18408322177017577851
-11720765 8 17987524715540609718
-12107183 9 18190448377744163426
-12390115 104 18340782468084530091
-12422481 6 16950844696275188759
-13878862 14 17824238446163004063
-13944108 23 17978796701022189173
-13965767 371 18040987419767804686
-14251764 75 18336557065778127153
-14528608 73 18411980239365278861
-14739800 52 18266723844350999672
-14790565 3 18267584611827241329
-14840074 17 17676778603903479309
-14848178 5 10159696858997588059
-14848178 96 18410853252573364304
-14931854 50 18272385152666961268
-15142526 21 18113900446700095467
-15198563 99 18054506087457823447
-15238133 3 18408598155058025002
-15322687 12 18341046341605027009
-15342168 16 18263361408976240695
-16992828 155 15823525745329875712
-17834072 32 18409168796612207223
-20567600 9 18339086973545790804
-21049683 118 17894898642589964555
-21315763 87 10953749914445088140
-21362857 166 17631432511349862263
-21864079 5 18411131480755278810
-22393880 68 18341051921231215488
-23559900 14 18271806766321626374
-245318 6 18114761359962203997
-2747138 104 17971208155799519803
-2838139 119 18411975841350312399
-312425 54 11819262335452691877
-312425 83 17845938545404424646
-3472631 163 18410015424791997375
-34797466 226 18060704970689473669
-38570 142 17823154371033311334
-46194498 28 17558286555487491886
-5104073 3 17967248697835774203
-5252454 2 18187079551219541484
-6034566 193 18339096912411324489
-633830 44 18341325634944066630
-6371009 1 18194663887870373753
-7288768 16 17894352193996144643
-7808743 9 18408886252093746331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.66
-14.63
-4.5
-1.2
-4.88
-0.52
-0.04
--13.36
--3.87
-1.44
-1.1
--1.98
--0.25
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.516
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998112.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998112.sdf
deleted file mode 100644
index 697b7c6df6e45efb1f74507678eb16c165ae6676..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998112.sdf
+++ /dev/null
@@ -1,436 +0,0 @@
-10110877
-  -OEChem-10062121543D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    3.8428   -2.4808    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9767   -1.2724   -0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9456   -1.6349    2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4024    2.4999    0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4789    0.3781    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1334    0.5361   -0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6375    4.5972    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6135   -0.7352    1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3127    1.0987    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2972    3.3260    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9942    1.3384   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3027    0.6493   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9598    2.6861   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5048    3.3154    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7337   -0.8751   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4645   -0.6060    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3737    1.2557   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0062    4.5972    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6638   -1.7576    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6970   -1.2550    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7681   -0.6487   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6064    0.6067   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0503   -1.2714   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9044   -3.0057   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2909   -2.5194   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2180   -3.3865   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3973   -1.3893    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6993   -3.0308    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9054   -1.0162    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8417    3.3158   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2999    0.8072    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5174    2.9388    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6093   -1.0352    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2857    2.2181   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5668    5.5200    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4349    1.0814   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3369   -0.6118   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6243   -3.6905   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7601   -2.8144   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4061   -4.3577   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8796   -3.2102    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3901   -2.4219    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9946   -4.0078    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4943   -1.3339    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1628    0.0472    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8147   -1.5901    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9926   -0.5195    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1628   -0.4498    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 47  1  0  0  0  0
-  8 48  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 28 41  1  0  0  0  0
- 28 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10110877
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-99
-139
-92
-114
-83
-48
-123
-81
-22
-127
-105
-148
-36
-151
-76
-75
-35
-134
-71
-145
-129
-84
-73
-136
-95
-25
-119
-101
-135
-31
-70
-120
-44
-133
-131
-27
-138
-78
-98
-153
-79
-52
-112
-102
-142
-144
-80
-50
-29
-141
-97
-113
-66
-126
-89
-42
-86
-132
-87
-93
-65
-152
-146
-37
-69
-51
-77
-94
-74
-40
-100
-59
-46
-57
-30
-96
-85
-33
-47
-17
-55
-91
-147
-60
-45
-130
-72
-88
-103
-137
-58
-140
-38
-149
-122
-32
-18
-64
-116
-61
-128
-49
-67
-150
-41
-34
-117
-90
-43
-14
-53
-63
-39
-106
-68
-82
-4
-56
-143
-21
-20
-110
-54
-9
-115
-109
-104
-125
-5
-121
-11
-118
-124
-16
-62
-28
-108
-111
-6
-2
-107
-12
-15
-3
-23
-7
-8
-24
-13
-26
-19
-1
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.36
-10 0.14
-11 0.14
-12 0.03
-13 -0.11
-14 -0.3
-15 0.1
-16 -0.15
-17 -0.15
-18 0.08
-19 0.09
-2 -0.36
-20 0.08
-21 0.08
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.54
-28 0.28
-29 0.28
-3 -0.57
-30 0.15
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.29
-40 0.15
-47 0.37
-48 0.37
-5 -0.55
-6 -0.62
-7 -0.57
-8 -0.8
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 8 donor
-4 4 5 6 9 cation
-5 4 7 10 14 18 rings
-6 12 16 17 20 21 22 rings
-6 15 19 23 24 25 26 rings
-6 4 6 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-009A479D00000063
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.6579
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.869
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16411227707151849336
-10462674 125 15619127409867523646
-10483366 6 18127104452474679421
-10616163 171 18339080363770385998
-11578080 2 17774143712886479433
-12107183 9 18199202831484983291
-12422481 6 17775021075814997110
-12553582 1 18338791320576191367
-12633257 1 17346602997070253099
-12788726 201 18336539413551744099
-13004483 165 18412261744480801873
-13631057 29 18409728439968175480
-13690498 29 18339942428442524116
-138480 1 15818755320288612853
-13911987 19 17465961749388144564
-14114206 34 17967797358770097815
-14279260 333 18042122077445689506
-14394314 77 18339645654001299561
-14674994 50 17202178846765076381
-14767858 380 18118133700196672852
-14844126 61 18339356375058176881
-15042514 8 18339086986346822837
-15537594 2 18339653355088508614
-16110190 28 18272655683301408730
-17492 89 18264210206172868114
-1813 80 18198920277617043045
-19311894 1 18267862959905191774
-19319366 153 17829337130984679092
-20101258 96 18410858762979605424
-21033650 10 13335287608141915966
-21133410 171 17544134637720547002
-21796203 349 18049195381195090810
-22950370 63 18339648965447179255
-235170 7 16515674593760571590
-23598288 3 18337671884615961909
-352729 6 17981326694626174565
-4017518 198 17119988982310415782
-4409770 3 18338510838433518661
-44880168 125 17489316247892022798
-463206 1 18263364866061319642
-513202 73 18267881492145111814
-5309563 4 18336832008304733699
-56633871 153 18201165437770432863
-7097593 13 17911523409131824501
-7970288 3 18339077211038459870
-79837 15 17764312738862154097
-86090 222 16881325007187901899
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.29
-11.82
-5.47
-1.46
-12.52
-5.69
-0.05
--10.63
-2.19
--4.52
--0.24
--1.38
--1.58
--1.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1225.248
-
-> <PUBCHEM_SHAPE_VOLUME>
-298
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998121.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998121.sdf
deleted file mode 100644
index c61772a14e5dd62259e212ef8ebeb3685d92329b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998121.sdf
+++ /dev/null
@@ -1,449 +0,0 @@
-23570850
-  -OEChem-10062121543D
-
- 40 42  0     1  0  0  0  0  0999 V2000
-    3.8220   -2.2323   -2.4848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.9431   -3.5620    0.2444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1784    1.2647   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7538    0.6088    0.8668 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9895    4.1898   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0204   -0.8063    0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2281   -0.5718   -1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4949    1.3902    0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.1287    2.5943   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3611    0.1431    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0936    1.0920   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4477    3.0444    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6741   -0.4274   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8437   -0.4306    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1101    0.2278    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0814   -0.0594   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7342    0.3239   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7517   -0.5195    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8070   -0.2376    1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4699   -1.5716   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6391   -1.5750    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1484   -0.6229    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9524   -2.1454    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0464   -0.1174   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3761    1.6906    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4170    3.4313   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2903    2.3620   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1872    2.2376    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2848    3.3259    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3707    0.5067    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2980    0.0152   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6082    0.0025    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2591    0.6747   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3111   -0.3078    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0067   -2.0089    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8891    4.4488    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1745    3.9284   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6912   -0.9848    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9357    0.1532   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7912   -1.1649    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23570850
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-155
-38
-97
-114
-162
-139
-113
-85
-120
-167
-140
-110
-189
-117
-176
-100
-151
-108
-111
-81
-158
-69
-45
-6
-138
-105
-161
-68
-82
-188
-156
-169
-27
-39
-73
-190
-20
-66
-178
-186
-76
-79
-104
-172
-107
-28
-78
-32
-145
-185
-98
-164
-22
-112
-160
-84
-175
-192
-5
-142
-48
-159
-129
-18
-65
-41
-52
-55
-179
-40
-121
-88
-165
-180
-141
-10
-53
-35
-118
-102
-143
-37
-163
-77
-80
-135
-67
-72
-116
-34
-11
-54
-44
-144
-87
-170
-92
-9
-70
-86
-57
-131
-181
-99
-154
-89
-46
-183
-187
-123
-75
-95
-103
-58
-25
-21
-136
-122
-94
-115
-36
-174
-24
-101
-177
-30
-150
-152
-168
-153
-93
-49
-91
-149
-42
-23
-96
-146
-47
-191
-50
-133
-59
-127
-56
-2
-126
-134
-74
-147
-128
-119
-90
-61
-13
-12
-63
-29
-51
-148
-124
-8
-132
-60
-184
-130
-64
-166
-173
-109
-171
-43
-16
-83
-137
-182
-26
-31
-33
-106
-62
-71
-15
-157
-14
-3
-17
-7
-4
-19
-125
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.14
-11 0.57
-12 0.27
-13 -0.15
-14 -0.15
-15 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.18
-21 -0.15
-22 -0.15
-23 0.18
-24 0.14
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.55
-40 0.27
-5 -0.99
-6 0.3
-7 -0.71
-8 0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 6 7 16 18 24 rings
-6 10 13 14 20 21 23 rings
-6 15 16 17 18 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0167A9A200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.0164
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.762
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 14836131991898348975
-10369192 42 17606683797314957716
-11315621 136 18129667529210042814
-11595378 159 15985104106767887777
-11823591 26 18053096509277177896
-12107183 9 18054516811716419305
-12363563 72 18336551495463571962
-12596602 18 16701730579737015443
-12616971 3 18060707182703197387
-12892183 10 15482103843893447354
-13533116 47 18201719591767358331
-1361 4 18195806500186782463
-13761468 95 11539862197003118559
-13782708 43 18186805816470945163
-13955234 65 18341048627018121896
-14251764 30 16198484018258356710
-14341114 328 15195268846481002906
-14366163 111 13767932303513239783
-14910302 57 17167854288521767167
-15183329 4 16515684378049291647
-15188451 53 17274528846471683663
-15238133 3 14346057729823125917
-17349148 13 17846501435249473591
-17844677 252 18335700529614973477
-1813 80 18200882755949518742
-18222031 100 18201160953581540918
-18681886 176 15338005332812118488
-193927 3 18341903956690753035
-20369508 70 18186793665232329018
-20645477 70 18409164441473028177
-20693207 138 17749384845569004981
-20775530 9 17686914808311288298
-21033650 10 15647331879857432597
-21049683 118 17554304193228899128
-2215653 11 17894906318166052255
-22182313 1 17677061264333056049
-22393880 68 17603584145044416891
-23557571 272 16805591582036421076
-23559900 14 17385726897804177157
-239999 70 18409165537006121938
-3004659 81 17989208144323698021
-312423 11 18272100382948979817
-3886686 26 15478201578484803503
-59755656 215 18335140942652860068
-6025842 7 18339640156722664004
-7970288 3 18267584611295218934
-960060 61 17530970167720361559
-9841814 1 18408604738978970168
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.85
-13.42
-3.41
-1.79
-16.09
-2.63
-0.25
--7.73
-2.05
--8.66
-0.55
-0.17
--0.88
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1001.813
-
-> <PUBCHEM_SHAPE_VOLUME>
-265
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998159.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998159.sdf
deleted file mode 100644
index 97c8fb7ac8f0c66924c60751ccd7f0a9f31a3e7e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998159.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-49830966
-  -OEChem-10062121543D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-   -0.6771   -3.5511   -1.1556 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1979   -2.8748   -2.5545 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6919   -1.4873   -1.8402 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1596    1.5996    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6286    2.7411    0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9642   -1.4866    0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5621    2.1874    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2649   -0.1944    0.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0780    3.2540   -1.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5499    1.7572    0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.1032    0.3755    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3701    2.2149    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1170   -0.7602    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2964   -1.0960   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0263   -1.4738    1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3851   -2.1454   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1297   -0.4599    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0149    1.9476   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6527    1.2185   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3650    1.7740   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6907   -1.7045    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1151   -2.5233    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1378    0.4736    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8356   -0.1672   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2943   -2.8591    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2073    1.3971    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5078   -2.5051   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8334    1.8413    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0257    2.8634   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2477    2.6978   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1920   -3.0546    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2342    1.7175    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4729    0.4072   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9858    0.1368    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5681    1.9785   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2624    3.3020    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3668   -0.5468   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4112    2.4743    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3104    3.6485    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6585   -1.2199    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0894   -0.8770   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0441   -3.0784    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5909   -3.6793    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2425    0.6789    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5048    2.6305    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6871   -2.1761    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9184    3.3514   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1112    3.0325   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3201   -3.2929    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9510   -3.8222    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8943   -3.1223   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 28  2  0  0  0  0
-  8 23  2  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 40  1  0  0  0  0
- 16 25  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 29  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 26  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830966
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-124
-83
-34
-24
-58
-42
-14
-65
-96
-27
-47
-114
-101
-90
-69
-122
-100
-40
-110
-111
-21
-16
-87
-79
-36
-75
-17
-106
-13
-64
-93
-99
-98
-61
-31
-52
-25
-107
-60
-23
-112
-70
-3
-20
-39
-32
-121
-73
-85
-10
-81
-94
-117
-56
-102
-62
-50
-103
-54
-53
-76
-108
-5
-19
-66
-86
-118
-116
-12
-67
-104
-89
-109
-113
-97
-6
-119
-9
-7
-88
-63
-41
-30
-38
-82
-78
-92
-35
-29
-55
-15
-8
-44
-95
-77
-71
-37
-105
-115
-28
-91
-48
-43
-46
-72
-80
-4
-59
-84
-22
-18
-26
-49
-51
-123
-57
-2
-45
-120
-74
-33
-68
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.34
-10 0.27
-11 0.14
-12 0.28
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.14
-18 0.08
-19 0.31
-2 -0.34
-21 -0.33
-22 -0.15
-23 0.29
-24 -0.15
-25 -0.15
-26 -0.15
-27 1.16
-28 0.16
-29 0.16
-3 -0.34
-30 0.16
-31 0.18
-37 0.15
-38 0.36
-39 0.36
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-5 -0.99
-6 0.3
-7 -0.62
-8 -0.71
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-5 6 8 17 21 23 rings
-6 13 14 15 16 22 25 rings
-6 7 17 19 23 24 28 rings
-6 9 18 20 26 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.9511
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.959
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 17986652940427704863
-11014199 57 17836079353319059022
-11524674 6 18060133189792876165
-11552529 35 18059002995056017088
-11578080 2 17559372825540963288
-11756154 5 17545596756990497614
-12422481 6 18343303652262380326
-12633257 1 17130999813571850330
-13402501 40 18268433425543958871
-13726171 33 17833879088633453069
-14279260 333 17677883553624815290
-15361156 5 18335707143864284846
-16110190 28 18408326596543816776
-16728300 4 18335422409071349691
-17492 89 17899145076881950851
-17974551 9 18337960120177346721
-1813 80 17240484714932372980
-19141452 34 18335703818916623537
-19319366 153 16821387450113245549
-21315759 227 17388534088603267546
-21795232 338 18343297098870092000
-229767 44 18411138026227194739
-238918 7 18199755747624817399
-3383291 50 18335140917099282739
-338550 245 18335424577881380804
-469060 322 16081368561498150514
-5080951 261 17315324009243957620
-9953998 17 18341037567925727888
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.37
-12.88
-4.65
-1.59
-10.18
-0.65
-0.59
-1.54
--6.41
--1.94
-1.31
--1.23
-0.81
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1284.92
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998193.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998193.sdf
deleted file mode 100644
index e5dd794516bb84918cb1d440100899fd188d70f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998193.sdf
+++ /dev/null
@@ -1,399 +0,0 @@
-3089072
-  -OEChem-10062121543D
-
- 50 51  0     0  0  0  0  0  0999 V2000
-   -0.9204    2.8146    1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4819   -0.7467   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5763    3.3209   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6209   -1.4232   -0.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4091    2.2932   -0.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8329   -2.6778   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5409    0.9678    0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9356   -4.7958    1.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3674    2.2183    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3704    1.1948    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6022    2.8954    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1617    0.4793   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5834    3.9137    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3175   -0.3558   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6296    2.8025    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2234   -1.5464   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6849    1.6886   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5194   -3.1463    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3371    1.2274   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5847   -2.4694   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3237    1.5366    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2923   -4.2943    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5907    0.6366   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8641   -2.9544   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1442    0.5316   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9846   -4.1110    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6553    1.7233   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8952    2.9756   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8491    0.4554    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0832    1.7057    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3117    3.4022    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0905    2.1305    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7241    1.2219   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9035   -0.1706    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0992    4.4001    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0806    4.6910    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9798   -0.8299   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6203    0.2712   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7503    3.2723   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1719   -2.1462   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0196    2.3602   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5764   -3.2375    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8790    1.3218   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5227   -1.5649   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9127    1.8560    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1131   -4.8668    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1174    0.2694   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7400   -2.4429   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1193    0.0781   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9606   -4.5299    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 23  2  0  0  0  0
- 19 43  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3089072
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-4
-40
-13
-66
-98
-144
-58
-6
-24
-139
-32
-65
-111
-73
-141
-119
-96
-47
-2
-112
-70
-21
-123
-25
-99
-89
-138
-102
-124
-55
-30
-121
-114
-42
-43
-142
-36
-117
-147
-68
-69
-100
-28
-135
-60
-92
-109
-77
-105
-126
-140
-44
-12
-35
-50
-33
-145
-85
-17
-76
-72
-143
-38
-64
-122
-75
-106
-108
-93
-148
-90
-133
-5
-97
-16
-26
-78
-7
-41
-34
-79
-131
-74
-101
-129
-87
-120
-23
-127
-86
-91
-137
-46
-71
-22
-49
-52
-125
-103
-10
-37
-81
-146
-84
-53
-29
-116
-94
-115
-82
-67
-110
-11
-56
-57
-51
-83
-59
-31
-48
-63
-107
-134
-95
-88
-128
-3
-80
-132
-19
-130
-9
-54
-39
-113
-14
-8
-62
-20
-61
-136
-104
-27
-118
-45
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-13 0.3
-14 0.3
-15 0.69
-16 0.69
-17 0.12
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.16
-22 0.16
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-3 -0.73
-39 0.37
-4 -0.73
-40 0.37
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.55
-50 0.15
-6 -0.55
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-4 9 10 11 12 hydrophobe
-6 7 17 19 21 23 25 rings
-6 8 18 20 22 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002F22B000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.1329
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.923
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10316853 100 18337677511460917553
-108634 29 18343311344954808030
-10864689 126 18339368440085528599
-1100329 8 18411140255483941956
-114674 6 18341885282241879176
-12422481 6 17905910402251248075
-13402501 40 18411703217958378645
-13561361 72 18119810463253775483
-15110567 62 18338237059499988881
-17627616 140 18263071133105391482
-19930381 70 18194120720462347841
-20764821 26 18338801220459692072
-238918 7 17479447284712684544
-373842 8 17689163722318121459
-392239 28 18340491075621982123
-463206 1 18342739645430960796
-5047190 48 16970545002208039113
-508706 21 18192989537566441430
-66674814 147 18412545392753273272
-9777508 108 18264487454410967150
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.44
-9.28
-6.9
-1.36
-0.82
-5.77
-0.15
--4.72
-2.33
--1.21
--3.14
--0.28
--0.22
-1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1010.356
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998253.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998253.sdf
deleted file mode 100644
index ce7dd82b8c6a163c02456a023df3c2d8b98adeaf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998253.sdf
+++ /dev/null
@@ -1,196 +0,0 @@
-112928
-  -OEChem-10052120443D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-   -2.4783   -0.0261    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7243    2.0977    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0477   -0.4185   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1464    0.4561    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2627    0.1164   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4355    1.5101    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9563    1.8384    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2206   -1.8121   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3323    2.3642    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3614   -0.7583   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8826   -2.6663   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1629   -0.2729   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1576   -0.2882    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1711   -2.1405   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8067    2.5158    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2076   -2.2678    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4634    3.4435    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3892   -0.4088   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7354   -3.7424   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7469   -1.1522   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0668    0.5860   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2335   -0.4478   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5042   -0.8147    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0471   -0.9106    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4748    0.6521    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0290   -2.8067   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8050    3.1066    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5685    1.5462    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 27  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4  7  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  9  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-112928
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.84
-10 -0.15
-11 -0.15
-12 0.37
-13 0.37
-14 -0.15
-15 0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.9
-26 0.15
-27 0.4
-28 0.4
-4 0.1
-6 0.1
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 cation
-1 2 cation
-1 2 donor
-6 3 4 5 6 7 9 rings
-6 3 5 8 10 11 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0001B92000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.5777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.398
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410575127654982374
-11206711 2 18192153689738526534
-11471102 22 18263945313753105691
-12423570 1 10629434060611923719
-13140716 1 18338517568309440442
-13380535 76 18267295628893970498
-14251717 144 18339913900889941847
-16945 1 18410575054725142246
-17990270 104 18265049132990427531
-193761 8 18194683657452063972
-20645477 70 18410282619614410807
-20871998 184 17478890489563488543
-21501502 16 18193840331943583700
-22112679 90 17489866042676593773
-22802520 49 17121146763548077398
-2334 1 18050567640547519406
-23388829 49 18270104730430890774
-23419403 2 16676330701441147216
-23552423 10 18338234847459715837
-23559900 14 15821565676748541390
-241688 4 17905888072241099666
-2748010 2 18193846074536417574
-54173680 148 17328870893939948098
-63268167 104 18341888645179620581
-6338986 31 17979048528039738839
-7364860 26 18341894069633625144
-77492 1 17703791427318118723
-81228 2 17473820628430912872
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-278.15
-4.12
-2.87
-0.84
-2.25
-0.31
-0
--0.74
-0
--1.92
-0
-0.72
--0.13
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-600.301
-
-> <PUBCHEM_SHAPE_VOLUME>
-152.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998414.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998414.sdf
deleted file mode 100644
index e84c380d3de56c645b7d2a6a09c46aef84a120f9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998414.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-49830761
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -4.6592   -3.5237   -0.3511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1044    1.7161   -0.8735 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6124    3.1791   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5591    1.6416    0.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9663   -1.5036   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9383   -0.2532   -0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0235   -0.7387    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7739    2.1688   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7536    2.4267    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8023   -1.8352    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7559    0.1572   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6880    1.1492    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7795   -0.1408    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2433    0.7547   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5422    2.0900    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6243   -3.1249    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5627   -0.1708   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3624    0.3573    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0012   -1.4936   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8011   -0.9653    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1205   -1.8908   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6340    2.8355    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3421    2.4537   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4877    3.4893    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1787    2.1722    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0007   -0.6165    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5523    0.7258    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7971   -2.0695   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7011   -3.9526    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3873   -3.2642    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6431   -3.1860    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6903    0.1247   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8999    1.0683    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4608   -2.2039   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6741   -1.2610    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830761
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-19
-11
-12
-21
-18
-10
-7
-14
-3
-17
-26
-24
-13
-5
-20
-22
-6
-15
-16
-9
-4
-1
-25
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.33
-11 0.39
-12 -0.05
-13 -0.15
-14 -0.14
-15 0.71
-16 0.18
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.11
-20 -0.15
-21 0.18
-26 0.15
-27 0.37
-28 0.27
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.73
-5 0.3
-6 -0.73
-7 -0.01
-8 0.14
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 2 7 11 12 13 rings
-5 5 6 7 10 11 rings
-6 14 17 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.9625
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.789
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18342459196871871039
-10928967 22 18270684293650915159
-11796584 16 18271813371558749988
-12174731 88 17468182354474778306
-12410352 35 18338796715302775138
-12553582 1 18412818088484007807
-12633257 1 18131082549646474579
-12969540 37 18337945813462234224
-13103583 49 17988660617998867507
-13167823 11 18410015394901260008
-13533116 47 17981605181023058887
-13631057 29 18341332279548227052
-13726171 33 17772781409316155928
-14576447 43 18408044009476304228
-14767858 380 18188508959892270924
-14866123 147 18342742893485851419
-15250474 111 18409163285963743562
-15352361 1 18412261765913167431
-15537594 2 18337122193242511626
-17492 89 18339359763988021543
-18915474 69 18409168796770456356
-20291156 8 18411979169797174089
-20403669 9 18272936029144949487
-20775530 9 18269828882347108855
-21054139 6 18334581252826964582
-21315759 227 18188759686280522883
-21634736 98 18409168818277051692
-221490 88 18336550524479333104
-22950370 63 18411142441268802806
-23379529 103 18198350559106776238
-235170 7 16515398577629024799
-23559900 14 18342165683207857577
-3004659 81 18334574641938606237
-3246872 21 18410006637184213258
-339767 52 18339630149385196938
-341906 21 10953746629069133540
-351380 3 18341897385074214062
-4283 87 18334852788431999666
-44062 13 18336261267601942501
-44880168 125 17274833444982845295
-46194498 28 17168146809642569981
-5104073 3 18131071558366475841
-556388 4 18337950220161639123
-56633871 153 18342746195978630883
-7970288 3 18412261744249122015
-88748 71 18334577906245776083
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.08
-11.75
-3.83
-1.01
-0.29
-1.03
-0.01
-9.14
--0.82
-1.03
-0.42
--0.07
-0.06
--1.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-880.94
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998432.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998432.sdf
deleted file mode 100644
index 36063f651d38e214126013b82114d1d8460e0515..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998432.sdf
+++ /dev/null
@@ -1,433 +0,0 @@
-49830294
-  -OEChem-10052120443D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-    0.4142    5.0816    0.1709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.3726    0.6161    0.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7945   -1.8806   -2.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1135    0.6489    0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3714    2.6898    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1793    0.2247   -1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6405   -1.9222   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3979   -0.8326    0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8008   -1.2151   -1.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.4398   -1.4082   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5797   -1.3090    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9414   -1.7522   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9271   -1.1167    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2370    1.3498    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9762    1.3967   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1830    0.6680   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6146   -0.5928    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9709    2.7763   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2431    3.3751    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8620   -0.8398   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1658    1.1467   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0931   -1.5679    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8583   -2.7095    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0893   -2.8272    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4898   -1.1924    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9635   -0.1435   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6480   -0.9757   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2231   -2.4839   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4501   -2.3771    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5921   -0.7899    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9083   -1.5525   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8573   -2.8422   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1593   -0.0484    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7189   -1.5625    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2288    1.1374    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0685   -1.4746   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6799   -1.7110   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8520    3.3725   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2476    2.0519   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0296    0.3141   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1298   -1.4499    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4985   -3.4902    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6993   -3.7107    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 36  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830294
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-105
-58
-139
-34
-51
-119
-136
-145
-61
-97
-35
-91
-25
-65
-50
-90
-153
-37
-8
-80
-43
-126
-155
-45
-150
-158
-23
-79
-144
-74
-87
-10
-100
-39
-142
-77
-41
-85
-72
-171
-28
-29
-36
-116
-81
-162
-160
-12
-103
-157
-56
-60
-47
-98
-148
-89
-71
-135
-30
-21
-101
-82
-42
-120
-141
-14
-67
-131
-3
-161
-40
-68
-117
-16
-123
-118
-170
-31
-115
-143
-147
-99
-93
-57
-108
-48
-168
-127
-106
-166
-38
-107
-129
-15
-138
-55
-111
-46
-159
-2
-20
-104
-165
-121
-137
-63
-122
-53
-66
-9
-154
-95
-173
-167
-149
-96
-125
-130
-132
-146
-83
-134
-33
-169
-59
-102
-110
-163
-32
-11
-109
-84
-75
-128
-5
-152
-86
-73
-94
-7
-22
-156
-114
-133
-6
-88
-17
-164
-69
-24
-172
-78
-4
-113
-13
-92
-64
-124
-19
-52
-49
-140
-18
-151
-62
-27
-70
-76
-112
-26
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.72
-15 0.36
-16 -0.05
-18 -0.15
-19 0.49
-2 -0.87
-20 0.11
-21 -0.3
-22 -0.15
-23 -0.15
-24 0.16
-3 -0.99
-35 0.4
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.62
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 2 4 5 14 cation
-5 6 16 17 20 21 rings
-6 4 5 14 15 18 19 rings
-6 7 17 20 22 23 24 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.6076
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.009
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 17478059250177973364
-1100329 8 18337948987986768513
-11488393 25 18047203113676597392
-11578080 2 17097178784478235740
-12363563 72 18412266129357392526
-12553582 1 18337398136322366291
-12623949 98 17905343071400009579
-12707595 3 18409451422439810163
-12788726 201 18119523237147108929
-13140716 1 18410570678111399993
-13533116 47 18125442171255870451
-13540713 4 17898276446112159071
-13544653 18 17775563109403832282
-138480 1 14952083924057574504
-14251757 5 18263086509119719469
-14363568 33 18049180048130162578
-14790565 3 17689713061182694721
-14863182 85 16889494477191606349
-14866123 147 18195805159792203569
-14932701 244 12542414569004371291
-15352361 1 18409442600619175866
-15475509 8 18200036110816947157
-17357779 13 18201715111662963166
-1813 80 18272379667301997444
-20403669 9 18410572907368478139
-20600515 1 18339633456336539512
-20645477 70 18122898996106739215
-20693207 138 18114170991084842023
-21120745 212 18199207143142505728
-21133410 32 16083373044906382746
-21279426 13 18116133620084649495
-221490 88 18190175865798975689
-22440779 20 16768217984108264886
-23557571 272 18127686037890380816
-23559900 14 18263628727682740817
-238078 22 18335707109140633728
-314173 41 18409448111083023185
-3178227 256 18191314776291626681
-329604 57 18334863844210361518
-4280585 95 18261383426281077432
-5486654 36 18335148596236427105
-574716 61 15936700331948012358
-6669772 16 17621048981325295140
-6823239 73 18336539512378131546
-81228 2 18126565617708018256
-9709674 26 18191296285871016763
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.89
-9.58
-4.73
-1.41
-3.23
-6.52
--0.56
--10.24
--1.55
--1.12
-0.83
-1.27
--0.92
-1.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1012.223
-
-> <PUBCHEM_SHAPE_VOLUME>
-254
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998435.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998435.sdf
deleted file mode 100644
index dc8476df26498a36e3fb0943f05a1d3707f97fa9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998435.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-49830964
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    6.3638   -1.6918   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1722   -0.2599    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0064    1.8153    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5706   -1.6074   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5619    0.4196    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5750    1.8297    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8694    0.4636    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6711   -0.2522    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7801   -0.2693    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9551    0.4662    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6369    2.5398    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8523    1.8563    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1321   -0.2424   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8193    2.4624    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2181   -1.6856    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2358    0.3292   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2461   -1.4956    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6601   -2.1595    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4215   -0.3877   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4762   -2.1308    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6596   -1.3397    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7586   -1.3540    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6410    3.6274    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7605    2.4527    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9004    3.5460    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0247    0.2880    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7685   -2.0716   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6856   -2.1032    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7012   -3.2532    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1621   -1.7777    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2088    1.2886   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4357   -1.9858    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3099    0.0104   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6199   -3.1066    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2770   -2.0176   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 19  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 22  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830964
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-11
-6
-17
-16
-3
-15
-10
-9
-8
-14
-4
-13
-12
-7
-1
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.68
-10 0.41
-11 -0.15
-12 -0.15
-14 0.16
-15 0.37
-16 -0.15
-17 -0.15
-18 0.28
-19 0.16
-2 -0.87
-20 0.16
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-3 -0.62
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.4
-4 -0.62
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 2 donor
-1 4 acceptor
-3 2 3 10 cation
-6 3 5 6 9 10 14 rings
-6 4 13 16 17 19 20 rings
-6 5 6 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.3227
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411138017869394608
-10622 236 17557401474197295047
-11796584 16 17749379412519843331
-12032990 46 18410011052430925937
-12107183 9 18270692948320941641
-12403259 118 12679455417747276387
-12555020 224 18336817663662487263
-12760667 363 18342175544684227819
-12916754 54 18411420609152746872
-13134695 92 18058442274375693529
-13140716 1 18343023250695704361
-13288520 33 18411700950262943813
-13533116 47 18200592613222506745
-13540713 4 18267846359856202912
-13740256 8 18410577271244667658
-13862211 1 18342735230462803263
-13955234 65 18126846238176251808
-14123256 34 18341058453761019382
-14508225 48 18334008371976173781
-14790565 3 17256247566878746092
-14866123 147 18196093240376056321
-15042514 8 18268149764460854937
-15188451 53 15984524720581072159
-15196674 1 18409728495512833777
-15352361 1 18410573968167014194
-17492 89 18122343742772291579
-18222031 100 18341889680430314834
-193927 3 18272378546574132502
-19784866 240 18413394219597108465
-200 152 18201717388364888641
-20028762 73 18131346440279126759
-20281475 54 18410017645269249689
-20374829 77 18335417941645400394
-20403669 9 18341616988303281846
-20645477 70 18335697290549833609
-21033650 10 16660918881609950269
-21130935 74 18198626721689054675
-21267235 1 18409735058280773955
-21279426 13 18334566937400390581
-21682296 61 18130793304599808822
-221490 88 18262240052749008809
-22393880 68 17968363607416904939
-23402539 116 18340482270796587621
-23403322 49 18408603656367772867
-23522609 53 18122942838616802412
-23559900 14 18335413599438855913
-25147074 1 18340225010956963080
-2838139 119 8069737465215198090
-2871803 45 18187358835377867561
-3004659 81 18113615686052063274
-312423 11 18411711988550921224
-335352 9 18337952295190220557
-3421961 26 18340766035307566624
-4214541 1 18408318896152719285
-465052 167 18272374187266918238
-5104073 3 18273497866285383113
-559249 180 18340484461736265105
-59682541 35 18272638062374849178
-59755656 215 18264486196122719159
-76465 3 18410855443275418248
-77188 2 18412544331606758984
-7970288 3 18337948983554754922
-8863177 126 18042980950355648387
-9709674 26 18116715325553532387
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-12.89
-2.77
-0.71
-5.19
-0.59
--0.04
--11.98
--1.88
-1.35
-0.22
--0.08
--0.11
-0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-857.464
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998470.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998470.sdf
deleted file mode 100644
index 3cca1ed96804269cb967e8e5876b3a641df7b1dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998470.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-49830327
-  -OEChem-10052120443D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -0.5223   -4.9143   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3308    1.5787    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7288    0.0172    1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9246   -0.6287   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4927    1.8886    0.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6913   -2.6271   -0.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8634   -0.5192    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4562    0.5927   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6578   -1.2341    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6171    0.9021    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6687   -0.8516    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5640   -0.5701    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6521    1.0464    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1467    1.3848   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6990   -1.3054   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7063   -2.5937   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9880    2.5106    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1646    0.7269    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0202    2.4209   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4856   -3.2384   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4805    2.7950    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1450    2.6187   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5875   -1.6243    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4785    0.0073    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5439    0.4813    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9980    0.7723   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1776    0.4065    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2596    1.2040   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6331    2.7887    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4540    3.1516   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6461   -3.1384   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7249   -1.2148   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8240    3.0598   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8590    2.5633   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6791    3.8518    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0394    2.1968    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8367    3.4221   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 28  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830327
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-9
-5
-7
-6
-3
-10
-17
-4
-12
-15
-14
-8
-13
-16
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-10 0.11
-11 -0.3
-12 -0.15
-13 0.06
-14 -0.15
-15 0.43
-16 -0.15
-18 0.57
-19 -0.15
-2 -0.57
-20 0.49
-22 0.16
-23 0.15
-24 0.27
-25 0.15
-28 0.15
-3 0.03
-31 0.15
-32 0.37
-33 0.15
-37 0.15
-4 -0.55
-5 -0.57
-6 -0.62
-7 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 21 hydrophobe
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 7 8 10 11 rings
-6 5 8 10 14 19 22 rings
-6 6 9 12 15 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F859B700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.8807
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.783
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17187285665462364799
-10483366 6 18050029717933080806
-10498660 4 18201726162603617321
-10937287 8 18411985771356807653
-11640471 11 18115307924683578964
-12107183 9 18335972109187169962
-12173636 292 18268985560806795303
-12403259 118 18260826020935081417
-12553582 1 17403451274685488526
-12633257 1 15357983433408304744
-12788726 201 18049155867639112883
-13583140 156 16806710807906560779
-13590594 115 17043466241581263403
-13955234 65 18123478168368220939
-13965767 371 18187636999219973932
-14251764 75 18336281123025697053
-14294032 229 18200038468727742243
-14739800 52 17837190934279697712
-14767858 380 18270100436497648423
-14790565 3 18411985797395987513
-15342168 16 18410011001492679293
-15475509 8 18335427808229667286
-15842332 3 17971734804678584634
-16988056 13 17761775061750826797
-17134986 127 18338808831189564422
-17810953 82 18336267830038190197
-17834072 32 18409449197847191301
-18785283 64 18193840345119103747
-19427546 62 18337955563860701619
-1979834 28 18189909625752401941
-20157964 124 18265612075372422133
-20238998 120 8915142094103711374
-20567600 9 18053962657713640277
-20715895 44 18046053866612733877
-20739085 24 18120650223939354490
-21049683 271 17835249939072942438
-22149856 69 18200043837958920649
-235170 7 15267335219806714593
-23557571 272 17843408633441460950
-23558518 356 17686064189747801252
-23559900 14 18122068607251400563
-23598288 3 18191586556403192818
-245318 6 17896339041635987621
-38570 142 17387718182852223012
-394222 165 18261668190780971883
-474 4 18337955572044149097
-5048184 11 18409169947505349509
-6034566 193 18266197152612471097
-6058803 2 18044361963077623690
-7064713 232 18410002256338170040
-7808743 9 18267024040821608352
-7832392 63 18262517121616670892
-960060 61 12175610777145159545
-9849439 229 18342727538239699369
-9981440 41 18410294722658249323
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-428.83
-10.31
-4.9
-1.13
-13.13
-5.4
-0.03
--14.89
-1.29
-1.62
--1.84
--1.33
--0.23
--1.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-924.638
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998477.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998477.sdf
deleted file mode 100644
index 52e4fea614d5ecfad65674e3bed836ade25eaefc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998477.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-49830732
-  -OEChem-10052120443D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -4.6148   -0.9637   -1.0728 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0557   -0.8416   -0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0309   -0.8109   -2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3624    2.5370   -1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6079    1.9877   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6733   -0.1929    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2213    3.2910   -0.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7362    2.7211    0.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5734    1.9728    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5271    1.1558    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8954    1.5114    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8844    1.4586   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8185    0.1621   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5310    0.6125   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8716   -0.6757    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0868    3.2663    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0879    0.1375   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5471    1.9601    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4702    0.6108    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0739   -2.1439    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8346    1.5100    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0535    2.2832   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1528   -2.5658   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3017   -2.6455    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0364   -3.0196   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4921   -4.0229    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2269   -4.3970   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4546   -4.8986    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0209    0.2622   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6282    4.2020    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0535   -0.3155   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0666    2.6585    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4702    0.2680    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3412    1.8578    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6183   -3.3221   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0661   -2.6624   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5129   -2.6678    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1234   -2.0005    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0735   -2.6526   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4450   -4.4138    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4196   -5.0790   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6021   -5.9709    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5642    3.3002    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4482    2.4901    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1 13  1  0  0  0  0
-  1 23  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 16  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 43  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 40  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830732
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-13
-11
-28
-2
-15
-14
-12
-16
-17
-29
-23
-7
-24
-8
-26
-22
-20
-27
-5
-10
-21
-6
-25
-19
-9
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.2
-10 -0.03
-11 0.05
-12 -0.02
-13 -0.01
-14 -0.15
-15 0.35
-16 0.14
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.09
-21 -0.15
-22 0.62
-23 0.11
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-5 0.6
-6 -0.58
-7 -0.71
-8 -0.8
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-5 5 7 9 10 16 rings
-6 11 13 14 18 19 21 rings
-6 20 24 25 26 27 28 rings
-6 5 6 10 12 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.9036
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17693064755413894184
-10090160 65 18334580182784437484
-10622 236 18129642146602221967
-1100329 8 17835518606508981648
-11014199 57 18268708312426511419
-11069576 57 18340188735684131439
-11135609 187 18337105791205967977
-11135926 11 18408884070476953541
-11552529 35 17553188918379692546
-11991303 11 17606983947209468606
-12107183 9 17836941001400241081
-12553582 1 18050857619343425775
-12788726 201 17703796925266537657
-13009979 54 17987798480127961955
-13140716 1 18410583898722058152
-13690498 29 17043184762400581430
-138480 1 18193001413530569642
-13911987 19 18043825383633147796
-14117953 113 17766276475672139375
-14790565 3 18265341783947289684
-14863182 85 18189919619845686188
-15042514 8 16894560464121191530
-15250474 111 18342454820801395163
-15842332 3 18129670686100357521
-16993438 75 17683807987867048531
-17138139 8 17770768315278393263
-19319366 153 18196926880226446831
-20028762 73 17983865767395547438
-20775438 99 17614794657979444061
-20775530 9 18197766718363887667
-21054139 6 18270118057851924316
-21133410 52 18339343216112948690
-21421861 104 18124617295967129184
-21796203 349 17546209265980250058
-23559900 14 18120368753310423632
-23569917 315 18339083808762126782
-4280585 95 17901933154786585074
-4409770 3 17040063815386001865
-46194498 28 17676761080900855997
-463206 1 18336834082800285419
-563151 97 18410860992110317045
-56633871 153 17766843823699010395
-70251023 43 18117838794213135739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-542.54
-10.28
-5.99
-1.33
-8.13
-4.48
--0.13
-2.42
--1.27
--8.16
-0.17
-1.49
--0.28
--3.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1191.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-295
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998545.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998545.sdf
deleted file mode 100644
index 3d82e56facfc72dd521db1ebf2714cda830a7db0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998545.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-49830503
-  -OEChem-10052120443D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    3.0552   -3.1800    1.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2776   -1.8727   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8364   -1.2006    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0699    1.1044    0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2395   -1.5509    0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.0822   -0.6290    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4295   -3.0139    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3085    0.7370    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9667   -1.3958   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4351   -0.9598   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4190    0.9659   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4061    1.7696    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0675   -0.1413   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4779   -1.5741   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7084    0.0638    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6272    2.2276   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6142    3.0312    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7940   -1.1648   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0246    0.4731    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7249    3.2601   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4325    0.2835    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3688    0.1883   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8135    0.7885    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6627    0.6083   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1322    1.1816    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5618   -1.4518   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6259   -0.5155    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0664   -1.0823    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4761   -3.3158    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8076   -3.6771   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4842   -0.8975    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1278    0.1689   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5381    1.6054    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2848   -2.3805   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0771    0.5915    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4916    2.4057   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9117    3.8353    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5759   -1.6919   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1871    1.2977    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1926   -4.1169    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8868    4.2424   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1328   -0.1690   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1425    0.8634    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4291    0.5616   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4820    1.5757    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 24  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 33  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830503
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-5
-17
-23
-24
-30
-11
-28
-31
-1
-20
-25
-32
-29
-6
-22
-12
-26
-9
-15
-2
-7
-27
-13
-8
-21
-18
-19
-16
-10
-14
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.68
-10 0.09
-11 -0.15
-12 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-3 -0.73
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 0.3
-6 0.14
-7 0.28
-8 -0.14
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 10 13 14 15 18 19 rings
-6 4 21 22 23 24 25 rings
-6 8 11 12 16 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6700000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.4049
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.599
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18272097081015505835
-10165383 225 17748835120769642390
-10411042 1 17903915562052748834
-10554248 39 18058436613734580285
-10670039 82 16916799452244681312
-10674148 151 18271535295141276788
-10675989 125 18270399516150647072
-10816530 23 18261394493816311842
-10906281 52 17917443008084862467
-11505856 67 17324099499254591734
-125118 31 18339362951608473561
-12596602 18 18334579023638880555
-12788726 201 17561092375458577073
-13533116 47 17968659294055744307
-13540713 5 18198885054680601374
-13785724 45 17838058096149632326
-13878862 14 18191279659498908581
-13955234 65 18041554746504138050
-14251740 57 12035990375608620216
-14251764 75 18192155017301016108
-14344974 204 10084601311056910180
-14347332 77 8646778789659574255
-14528608 73 17917709127936356973
-14840074 17 18409169947743058101
-15131766 46 18265040500349425429
-15142526 21 18190457362809659594
-15183329 4 17988927790539920489
-15348495 7 18113339704502191571
-1768 23 17559698195247216161
-17844677 252 18263361391643227965
-18335252 114 18342737412569907932
-20567600 234 17749392602438242589
-21033648 29 17240478075508538621
-21033650 10 15338574768666693275
-21298829 104 18271242828531047256
-21315764 119 16630257952013194228
-21344244 78 18194662797412872450
-21716022 299 14762690078920112956
-21814621 53 17386570142452149225
-22122407 14 18411991264330336225
-23081809 10 17989198219208333639
-23559900 14 17417534605439682430
-23845131 108 18114743845302186538
-25147074 1 18201423805680471519
-255183 451 17984708805827060478
-3004659 81 17988642943828954202
-3178227 256 17895186685399955754
-3472631 163 18201162151814178316
-38570 142 18338530728479268148
-394071 54 18113340820719103412
-397830 11 17968390030314056459
-4073 2 18187087299483384195
-44555599 121 18270120081462451217
-474 4 18336261336294973882
-5104073 3 18188202203867890682
-513532 50 16558751217954392796
-531348 171 8935008045425656603
-57724786 102 18412827958287348558
-633830 44 18267581485164682502
-6697151 62 17391879618834689915
-8272917 22 18407757041389513274
-8988823 20 18187923928562550867
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-492.79
-17
-3.2
-1.38
-17.46
-0.17
-0.08
--11.55
-1.36
--6.58
-0.25
-0.31
-0.5
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1063.862
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998551.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998551.sdf
deleted file mode 100644
index 6ae629c375b120d50609d168211cc9c38e049599..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998551.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-25167971
-  -OEChem-10052120443D
-
- 47 51  0     0  0  0  0  0  0999 V2000
-    1.3933    2.8108    1.7323 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0813    4.5788   -0.9439 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6058    0.9486    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0214   -1.0014    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2920    1.1905   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6435   -1.6956   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5887   -0.8613    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6868   -2.4889   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8539   -3.4459   -0.5825 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6454   -2.2961    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0250   -1.9111    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2719   -0.4377    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8949    0.0383    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7778   -0.5344   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9625    0.8383   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5460   -1.3551   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9211    1.8030   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4028   -0.1891    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9470   -1.4509    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7130   -2.7226   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6304   -2.9610   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3866   -3.4754   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8617    0.1759    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2939   -0.1973    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6695    2.7695    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1582    1.7739   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3451    3.7069    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8563    2.7113   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1080    3.6778   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7503   -2.7536   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0656   -2.9164    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8217   -2.5818    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9891   -1.9686    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8526   -0.3918   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7899    0.1210    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6610   -3.0785   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3348   -4.4626   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1602    1.1383    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5697   -0.5901    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9519    0.2760   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6239    0.7563    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2526   -0.3396    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8942   -1.0038    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3419    1.0339   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9508    1.7430    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5415    4.4591    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4500    2.6896   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25167971
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-35
-8
-27
-9
-33
-38
-36
-28
-31
-30
-32
-10
-2
-7
-12
-26
-14
-23
-37
-11
-34
-17
-29
-4
-39
-15
-25
-3
-6
-20
-16
-19
-13
-22
-21
-5
-24
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 0.26
-12 0.18
-13 0.01
-14 -0.24
-15 0.17
-16 0.52
-17 0.05
-18 0.46
-19 0.01
-2 -0.19
-20 -0.14
-21 0.14
-22 -0.11
-25 0.19
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 -0.68
-36 0.15
-37 0.15
-4 0.05
-44 0.15
-45 0.4
-46 0.15
-47 0.15
-5 -0.57
-6 0.51
-7 -0.65
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 7 acceptor
-3 18 23 24 hydrophobe
-3 4 5 13 cation
-3 6 8 19 cation
-3 6 9 21 cation
-5 4 10 11 12 13 rings
-5 4 5 13 14 15 rings
-5 6 8 9 19 21 rings
-6 17 25 26 27 28 29 rings
-6 6 7 16 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0180086300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.9557
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-63.815
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10688039 33 18113626655345965197
-10708813 3 18126010609222525377
-11578080 2 17916280884081000392
-12156800 1 17543576012972168713
-12166972 35 18197773513392449103
-12422481 6 17976002880809759545
-12633257 1 18130518482279032601
-12788726 201 18333444336208045938
-13004483 165 18334292050370950360
-13140716 1 18410293635688728890
-13402501 40 18263641771651522989
-13692114 37 17978201908534487773
-138480 1 15745000076007556740
-13965767 371 17983601635570501635
-14068700 675 17844513595551969871
-14117953 113 18341055121208698303
-14790565 3 17615693268649764364
-14955137 171 18051449349899032563
-15420108 30 17626936831720707822
-15927050 60 17548128936321237589
-16728300 4 17463395127886041803
-17980427 23 17917996126488975799
-19591789 44 17979642238733693350
-20587220 46 14499837774950707992
-20600515 1 17845392044764341984
-20715895 44 17978773938618407479
-20764821 26 17546732551730863019
-2132832 1 17769917293178839311
-22113638 7 18340772641025049703
-22182313 1 17983017743942295510
-23419403 2 17487306413713708112
-23559900 14 17760076711328536091
-3380486 145 18408610253632711823
-350125 39 18125447651180602139
-352729 6 17907291062358662804
-4409770 3 18263914441364605916
-474 4 17256234372664684150
-6992083 37 18340497758491095363
-7097593 13 18122348135948510718
-9862522 239 18269546144217509390
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-546.5
-7.86
-5.43
-1.33
-4.75
-2.82
-0.3
--4.18
-3.06
--3.05
--1.72
--0.82
-0.49
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1225.21
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998585.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998585.sdf
deleted file mode 100644
index 229e826230887ee2a745a70acdb830d1adad78a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998585.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-9868229
-  -OEChem-10062121543D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -6.8001    0.3470    2.1633 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1269   -3.2464   -0.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6500    2.4776    0.0556 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7155    3.0200   -0.7615 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9271    2.6507    1.3710 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8842    0.5070    0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7543   -1.5340    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0526   -1.4708   -0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9253    0.9775   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5976    0.8680   -2.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3164    0.2184   -2.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6264   -0.1016    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2467   -0.4690    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5828    0.3019   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8116    0.5744    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9126   -1.7977    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2553    0.5067    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5812   -1.1786    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1546   -0.1202    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5774   -2.1531    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9201    0.1514    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5113    0.4659   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3955   -1.0297   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9975    0.7515   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6747    0.3136    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9015   -0.7036    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4016   -1.9474   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0223   -0.1602   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7244   -1.5096   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7254    1.0964   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3168    2.1942    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6776   -2.5688    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5047    1.5477    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6623   -0.3839    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3278   -3.1932    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2095    0.9632    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9226   -2.5212   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9347    1.0740    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9158   -2.4675   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0587    0.1614   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5221   -2.2197   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5833    1.4181   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3158    0.3509   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4715   -0.0841   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 30  2  0  0  0  0
- 11 22  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 22  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 28  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 40  1  0  0  0  0
- 29 41  1  0  0  0  0
- 30 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9868229
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-14
-20
-10
-13
-18
-8
-7
-21
-11
-16
-15
-4
-12
-17
-9
-2
-5
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.62
-11 -0.9
-12 -0.05
-13 0.05
-15 0.3
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.11
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.41
-23 0.12
-24 -0.14
-25 -0.15
-26 0.69
-27 0.19
-28 -0.15
-29 -0.15
-3 -0.34
-30 0.47
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.55
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 cation
-1 11 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-3 9 10 30 cation
-5 1 12 14 15 19 rings
-6 13 16 17 18 20 21 rings
-6 23 24 25 27 28 29 rings
-6 9 10 14 15 22 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-009693C500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.3982
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.95
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17748828539840274192
-10066227 112 18408886239108403306
-10162869 55 18131342008610614390
-10280341 67 17024008390959522829
-10299344 5 17203608160119978599
-10319926 262 16443071625144071329
-10554248 39 18060144206537237734
-10835480 77 18411982494402301434
-11007060 377 18113902706206639451
-11315181 36 16630521822546465259
-11386260 185 18273220790357541932
-11761917 142 16951673702136409885
-12082328 90 18202002115080118303
-125118 31 17894354380086934548
-13008946 282 18200860839348983088
-13878862 14 18342447158964776492
-14068700 675 16415478233698492425
-14429380 56 18341889684667084588
-14598715 104 17676758812926248541
-14856354 85 16200428079554756365
-15183329 4 17203608181473326847
-15276724 80 18271807882490656565
-15400415 2 18340492274382919386
-15419008 47 17821728316735900564
-15419008 91 17821723957480939501
-1577012 14 17561369474074245401
-20157964 124 18413674600243609254
-20281389 69 18187086156515421002
-20554085 129 16949998127998289200
-21033648 29 17676204684344990335
-21150785 3 16845289445061876891
-21859007 373 17676760985662404636
-23081809 10 17489871509737711539
-23522609 53 17202506466327115873
-23559900 14 18201151161050792769
-23576562 1 16916214636818711264
-249057 25 17417539012355365186
-2838139 119 18271528615290088267
-328310 630 18272940444202453105
-3918712 181 18268712900142875184
-397830 11 17969236692152198331
-4073 2 18262527008552973642
-4169191 19 18341337768026146048
-44555599 121 17988653968972983056
-4760202 170 18272358759808480353
-504579 68 17847064398119302724
-5265222 85 14691992713893891805
-54039377 194 17131824414246721375
-58902169 19 17489585662552813412
-6176135 31 13190336877286526512
-6698420 124 18338248068234385955
-6898599 12 18058167422106509630
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.95
-26.92
-2.39
-1.54
-6.76
-0.38
--0.15
-11.99
--3.18
-6.38
--0.11
--4.25
-0.43
-2.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1283.263
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998611.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998611.sdf
deleted file mode 100644
index 79985691f351cf6e223f189baa49f36114d41799..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998611.sdf
+++ /dev/null
@@ -1,204 +0,0 @@
-49830895
-  -OEChem-10052120443D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-    2.4331   -3.1937   -0.0044 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.4444    3.1405    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7044   -1.6769    0.0034 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8204    0.6328   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4005    2.1199    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6296   -1.6523    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5521    0.5828    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7786   -0.7970    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8525    0.8785    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6370   -0.2502    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6749    1.4454    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0830   -1.3293   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9699    0.9208   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1695   -0.4526   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0614   -0.3687    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8338    1.5812   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1887   -0.8324   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8378    2.9650    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4031    2.2823    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0612   -2.4932    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6366   -1.7757   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830895
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.11
-10 -0.05
-11 0.18
-12 0.11
-13 -0.15
-14 -0.15
-15 0.71
-16 0.15
-17 0.15
-18 0.4
-19 0.4
-2 -0.18
-20 0.37
-21 0.37
-3 -0.08
-4 -0.57
-5 -0.88
-6 -0.8
-8 0.04
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-5 3 7 8 9 10 rings
-6 7 8 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BEF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.4074
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.58
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18336261348958505005
-10967382 1 18410573955139499046
-10980938 120 18410012173506950554
-11471102 20 18410288133756092341
-116883 192 17909267975269489206
-13140716 1 18122904493306019810
-13380535 76 18263923400888230218
-13380536 305 18266746964149644244
-13897977 150 18265893742725478909
-14144814 61 18411982455304432099
-14251717 144 18339356495475574967
-14325111 11 18410856611511790945
-14790565 3 18265624367094517796
-15042514 8 17040353511257755858
-15375462 6 18409449223632637647
-15442244 35 18196092136015111763
-15536298 74 18343584061960373610
-16945 1 18410575114959958570
-17990270 104 18410012096334767242
-18186145 218 18341899605893955533
-193761 8 17978228253778933056
-19591789 44 17977954810364906574
-20201158 50 18408323302092839338
-20559304 39 18410011035588368034
-20588541 1 18335142016008983754
-20645477 70 18409160022405835623
-20871998 22 18196652883130890646
-21267235 1 18339089283980038519
-21501502 16 18267590112952061432
-221490 88 18408330985784336458
-2255824 54 18337392763613768796
-23184049 29 17905322932155446674
-2334 1 17762056940412050226
-23402539 116 18341601616857727630
-23463225 33 18339080359137990342
-23552423 10 18338234967686995679
-23559900 14 18411411779132223578
-2748010 2 18195240023320334276
-335352 9 17978510832604463213
-5104073 3 18410855481624111267
-528886 8 18267300009665615090
-54173680 148 17762055441647993882
-7364860 26 18412544336127494648
-7832392 63 18268713809630644385
-8809292 202 18260271858126382707
-9709674 26 18409172133823408491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-304.52
-5.45
-3.3
-0.62
-3.74
-0.31
-0
--1.78
-0.01
--2.18
-0
--0.07
--0.04
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-630.507
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998680.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998680.sdf
deleted file mode 100644
index ff28753c92ef3cc90358cd95de406cd9d20d98e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998680.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-49830660
-  -OEChem-10062121543D
-
- 68 71  0     0  0  0  0  0  0999 V2000
-    1.6408   -1.9937   -1.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2592    3.0575    1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3961    4.4424    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1688   -2.5296   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2323   -4.0432    3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8282   -0.6050   -0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9390   -1.3360   -0.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6803    1.4250    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7036   -2.0401    1.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8849   -1.1454    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5900   -0.6523    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8462   -1.4362    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4101   -2.4802    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0358   -0.1086    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9004    0.5062    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7567    0.5087    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8839   -1.0231   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5778   -1.3039   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2460   -1.1592   -2.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5399    2.5626    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3661   -1.7210   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3021   -1.5759   -3.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0406    2.6457    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2557    3.2885    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0039   -1.8571   -3.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9506    2.4449   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1886    1.8137    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3470    2.2299    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6589    2.8569   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4803    1.4017    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5644    1.6091    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0985    1.6129   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9420   -1.8334   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5748    2.6495   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7923    2.0287   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3906   -2.1762    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0207   -2.3070    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1676   -3.7566    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8124   -1.8015    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0861   -2.1912    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5974   -0.5314    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3760   -2.7811    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5373   -2.3656   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7009   -3.2993    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9967   -0.4798    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8249    0.8387    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1467    0.1083   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1983    1.2324    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9490    1.2156   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3499   -1.1956   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2583   -0.9403   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5836   -1.6807   -4.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7350   -2.1808   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6477    2.3859    2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7175    3.3341   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4281    0.9198    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8032    1.2863    3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0551    1.1277   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7871   -0.7951    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3369   -2.5232    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3358    2.9695   -3.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5041    1.8659   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9808   -1.7478    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7725   -2.0543    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1484   -1.6428    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9777   -4.4359    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1756   -3.9389    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3591   -4.9746    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4 36  2  0  0  0  0
-  5 38  1  0  0  0  0
-  5 68  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 63  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 48  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 51  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 28  2  0  0  0  0
- 25 53  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 38 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830660
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-147
-53
-62
-174
-140
-42
-47
-143
-133
-41
-38
-111
-10
-175
-100
-123
-113
-51
-146
-74
-48
-44
-35
-2
-87
-80
-15
-86
-12
-127
-116
-171
-165
-97
-6
-52
-118
-61
-31
-8
-131
-70
-121
-14
-50
-11
-57
-129
-33
-69
-83
-93
-81
-112
-91
-90
-99
-7
-148
-27
-5
-43
-160
-117
-125
-17
-55
-36
-105
-34
-18
-128
-9
-164
-3
-104
-19
-169
-124
-103
-32
-79
-66
-139
-39
-138
-26
-64
-101
-30
-167
-108
-77
-176
-151
-46
-60
-63
-163
-85
-65
-29
-73
-161
-119
-173
-21
-95
-120
-153
-89
-24
-170
-59
-84
-75
-78
-16
-144
-71
-107
-45
-102
-130
-150
-76
-88
-145
-67
-115
-82
-149
-96
-13
-134
-28
-92
-136
-72
-114
-141
-157
-106
-68
-56
-110
-22
-49
-4
-132
-23
-94
-122
-172
-168
-155
-137
-126
-58
-135
-40
-158
-25
-109
-154
-162
-37
-152
-159
-20
-166
-142
-98
-156
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.36
-10 0.18
-11 0.11
-15 -0.15
-16 -0.09
-17 -0.02
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.63
-21 0.08
-22 -0.15
-23 0.09
-24 0.48
-25 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.34
-34 -0.15
-35 -0.15
-36 0.57
-37 0.3
-38 0.28
-4 -0.57
-48 0.15
-49 0.37
-5 -0.68
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 0.59
-61 0.15
-62 0.15
-63 0.37
-68 0.4
-7 -0.71
-8 -0.49
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-4 10 12 13 14 hydrophobe
-5 6 7 11 15 16 rings
-6 17 18 19 21 22 25 rings
-6 23 26 27 28 30 31 rings
-6 26 27 29 32 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.0719
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 18040716957730508165
-12422481 6 17916872313920213739
-12655387 17 18045510721037909593
-131258 38 18265047127626289990
-13383668 262 17534637197944797315
-13512321 179 14614103134242088947
-13636023 51 17676768768592063527
-14950920 106 18335415751455328923
-15297060 5 16199051537566467279
-15324884 4 17269759005747155190
-15403338 16 18334014982362975247
-15444296 8 17679300767460337068
-19315092 285 17894918403444738330
-19319366 153 18119535581273650436
-20775530 9 18338790135644973252
-208703 8 18337961065555831750
-513532 50 14979964657220458110
-56638632 33 18261669363486274003
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-732.75
-12.44
-5.14
-3.53
-17.12
-0.45
-1.54
--8.96
--8.43
--6.55
--2.14
--1.85
--2.37
--3.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1583.443
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998829.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998829.sdf
deleted file mode 100644
index 26286095346a9feace2c361ed15f5ab2e8d35c1d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998829.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830290
-  -OEChem-10062121543D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    8.0284    0.8683   -0.0418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3826    1.2493   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5682   -2.8021    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2453   -3.4404    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6005   -1.0903    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0825   -1.1372    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3911   -0.5861    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2278   -2.5201    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8144    0.7836   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2846   -1.6340    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7751   -0.6259    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2804   -1.5356    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0086   -2.8922    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6098    1.2268   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4306    1.6720    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0654    0.2312   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0216    2.5587   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8424    3.0037    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5435    0.3886   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6378    3.4470   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1186    1.5594    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3554   -0.6335   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5055    1.7081    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7422   -0.4850   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3173    0.6859   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6607    0.4460   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3660   -1.6612    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9668   -3.7296    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7939   -3.6264    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9161    0.5520   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8137    1.3448    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2860   -1.8370    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6400    2.9042   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5442    3.6954    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9582    4.4839   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5045    2.3658    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9522   -1.5456   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9400    2.6254    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3627   -1.2861   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830290
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.3
-11 -0.15
-12 0.12
-13 0.16
-14 -0.15
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.18
-26 0.15
-27 0.15
-28 0.27
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 -0.55
-7 -0.05
-8 0.11
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 3 6 7 8 10 rings
-6 19 21 22 23 24 25 rings
-6 4 6 8 11 12 13 rings
-6 9 14 15 17 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.9541
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337953381654026387
-100830 39 18410575098054857280
-10165383 225 18342745092340614025
-10411042 1 17905890636891567347
-105312 117 18336265660999915653
-10670039 82 18410568509120948425
-10835480 77 18343299280603013804
-11135609 187 18265044727473151701
-11273773 42 17987514824189443297
-12107183 9 18190732030311211874
-12390115 104 18410582760059852247
-12422481 6 17240767211968466318
-12788726 201 18189323727868047787
-13073987 5 18334857234208681514
-13885169 127 18411982495035206512
-14251764 75 17839470990567340929
-14347329 18 18340761572525401152
-14466204 15 18409446986155162520
-14508225 48 17695333064992577279
-14713325 29 18336552689833973059
-14790565 3 18194121819768078138
-14931854 50 18129651990472247509
-14950920 106 14635169914089376189
-15021287 119 17095527314108732404
-15042514 8 18048602817801853051
-15183329 4 18412825768471056664
-15419008 42 18059581213987383382
-15513586 35 17170141345353266621
-15980000 95 17040915361441456690
-17093844 174 18409445921293306624
-17349148 13 12895075137011745454
-17844677 252 18337961215668319984
-18608769 82 18412266160302917539
-21033648 144 18188482468138044855
-21033648 29 18201427125737410824
-21236236 1 18411418431577596677
-21279426 13 18270970046778529902
-21315763 129 18340768268943521004
-21315764 268 18199184177672208136
-21421861 104 17750220427984667570
-23559900 14 18202282537578923224
-23569914 152 16838556916970747452
-23569914 2 17483064498113380952
-283562 15 18336262431892170171
-2838139 119 18341888550426732677
-32027 91 17843139012918204606
-350125 39 18410577305941905939
-4073 2 18261115227444008818
-4144715 1 18335431153482644858
-4214541 1 18339081592062434762
-445580 37 18338528529572433924
-474 4 17978223864944712483
-5104073 3 18114463370672807458
-5283173 99 18341613741708705392
-531348 171 18060699485473405102
-5372103 7 17242712223170818141
-6299153 45 18262229998784489730
-6327066 14 18261949631862219341
-6328613 192 18334581278613092948
-6677587 24 15873014244457900687
-7226269 152 18202004309196841096
-7288768 16 18041284253932239707
-7808743 9 18409445869437278889
-9980921 221 18057069959668945580
-9981440 41 18334579023465008571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-495.55
-16.77
-3.86
-0.83
-27.91
-0.56
-0.04
--11.81
-1.48
--6.56
--0.33
--0.56
--0.38
-0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1100.79
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1998953.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1998953.sdf
deleted file mode 100644
index a13f9253685d74076a6449cfe462d1909f0615e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1998953.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-22484544
-  -OEChem-10052120443D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -0.0782    1.6086    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4482    1.7912    0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7131   -2.2387   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9165   -0.1502    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5798    1.8806    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2509    2.5167   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0938    1.9775    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7638    2.6081   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4653    2.9721    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3439    1.0098    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4839   -0.3768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6143   -1.4968   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7823   -0.8715   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3989   -2.6300   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8192   -1.5637   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6497    1.1711    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5114   -1.5620   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5203   -1.6304    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9048   -1.6269   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9137   -1.6952    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6059   -1.6935   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3592    1.0880    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1892    2.8176    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1668    3.5104   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1944    2.1562   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5051    1.0038    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5603    2.2730    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9965    3.3531   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1464    1.6450   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1779    3.9851    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5507    2.9740   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1461   -3.6814   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5081   -2.8624   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5144    1.8255    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9804   -1.5081   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9965   -1.6312    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4439   -1.6240   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4597   -1.7453    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6908   -1.7426   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 10  2  0  0  0  0
-  2 16  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22484544
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.84
-10 0.41
-12 -0.05
-13 0.11
-14 -0.3
-15 0.05
-16 0.47
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.62
-20 -0.15
-21 -0.15
-3 0.03
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-5 0.37
-6 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 cation
-1 3 donor
-3 1 2 10 cation
-3 2 4 16 cation
-5 3 11 12 13 14 rings
-6 1 5 6 7 8 9 rings
-6 15 17 18 19 20 21 rings
-6 2 4 10 11 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0157164000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.2973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.83
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 16182731108839759100
-10498660 4 17977107855487813646
-10616163 171 18122342651264399456
-10967382 1 18338796848494364017
-1100329 8 18340211782747166329
-11112241 14 16771800373501759024
-11578080 2 17026524060388340012
-11680986 33 18337673122041439843
-12035758 1 17974268942525584209
-12422481 6 18195498537971879504
-12592029 89 17974295622655893209
-13140716 1 18411143545787775499
-14142880 1 17625255308352283137
-14178342 30 18194959879683882249
-14181834 199 18341035398133383821
-14223421 5 18266741470543600779
-14790565 3 17836099874498901320
-14955137 171 17837524897629018145
-1601671 61 17906457619623581241
-16945 1 18268709403310592811
-17357779 13 18127110988386196588
-17492 54 18189918451614263780
-19868273 325 18266180530492592070
-20028762 73 16109256918207879486
-20510252 161 17835520423412217922
-20600515 1 18269835311728177282
-20645476 183 16598712147152060876
-20691752 17 17748820852080935739
-20715895 44 16526088837223424709
-20905425 154 18197787810589134126
-21501502 16 18341327907224131419
-2334 1 18339078319218305395
-23366157 5 18114742749768273734
-23402539 116 18126554622834379014
-23419403 2 15825698014758269707
-23557571 272 18056763122799218094
-23559900 14 18055636119033383822
-23566358 2 18266445693853484559
-23728640 28 17114093925211326664
-2748010 2 18409722976484808367
-350125 39 18338525132248281105
-352729 6 17253435011728228939
-43471831 8 17976817915025028298
-4409770 3 17467610625807597878
-484985 159 15443741861614380626
-5364581 5 16112315751404463592
-589210 1 18340206409421292911
-5939293 188 18412259502470677172
-59755656 215 18050567640605639495
-7364860 26 18343022237072229448
-81228 2 17981903942435806706
-84936 31 17060614508406591470
-90316 7 17973427815950279530
-90525 40 17758111888201833645
-9925002 15 17412998235496614942
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-412.25
-5.5
-3.9
-1.18
-2.31
-1.58
-0
--1.27
--0.05
--1.88
-0.3
--0.96
-0.18
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-911.571
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999112.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999112.sdf
deleted file mode 100644
index 144540e386704562226ab03cb7b65567e92db2c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999112.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-3449643
-  -OEChem-10062121543D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-   -1.7896    0.4412   -0.4174 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3087    0.8613   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0746    2.5715   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8124   -3.2330    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8482    2.0766   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5352    1.1343    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2441   -1.6131   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8623   -3.7471    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2712   -3.2541   -0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2700   -0.3239   -0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.9257    0.3657   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2047   -0.2780   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1166   -1.8172   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9261   -2.3947   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1844    0.3337    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5084   -2.1074    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5006   -1.0163    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9422    1.7657   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1076    0.5098    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3082   -2.6120   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7975   -1.1768    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2863    1.2088    1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9834    1.3988    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8409   -0.1431    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1065    3.9721   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1245   -0.3740   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2570    4.7434    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7145    0.9124   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7066    1.7956    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7179   -0.2406   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3142    0.1852    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6913   -4.3266    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0303   -4.1657    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1573   -2.1559    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5894    1.5340    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9237    1.8721    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9543    4.1878   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1745    4.2625   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6096   -1.3186   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2858    5.8203    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4256    4.5240    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1757    4.4494    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7453    1.1645   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6620    2.8688    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 18  2  0  0  0  0
-  6 24  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 20  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 20  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 21  2  3  0  0  0
- 19 22  1  0  0  0  0
- 19 31  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3449643
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-25
-7
-24
-15
-12
-23
-9
-22
-16
-5
-19
-8
-21
-6
-10
-4
-18
-3
-14
-2
-20
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.2
-10 0.46
-11 -0.12
-12 0.21
-13 -0.07
-14 0.21
-15 -0.04
-16 0.62
-17 0.12
-18 0.71
-19 -0.15
-2 -0.28
-20 0.49
-21 -0.11
-22 -0.15
-23 -0.01
-24 0.09
-25 0.28
-26 -0.15
-28 -0.15
-29 -0.01
-3 -0.43
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-39 0.15
-4 -0.57
-43 0.15
-44 0.15
-5 -0.57
-6 -0.28
-7 -0.28
-8 -0.9
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 cation
-1 8 donor
-1 9 acceptor
-5 1 7 12 16 17 rings
-5 2 15 19 22 23 rings
-5 6 24 26 28 29 rings
-6 7 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0034A32B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.0743
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.891
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18268136570257433336
-10165383 225 18342737451583211992
-10439779 11 18412542115719574065
-10906281 52 18041570251193066644
-11961588 58 13182443534871025666
-12166972 35 18272374144617587849
-12403259 327 16443352004640442699
-12403260 363 18122615326212011655
-12633257 1 18114452474240095241
-13140716 1 18118400889394237621
-13965767 371 18043238248718518509
-14020679 6 17677328453942604953
-14022347 108 17676778578165329642
-14170010 4 18408606946766252893
-14178342 30 18265049322080492362
-14466204 15 18408880737635631665
-14790565 3 17975986676199019964
-14955137 171 18336831982740359100
-15081414 286 18411983542036990749
-15238133 3 18260833734496131540
-15420108 30 18270382984467901430
-1601671 61 18335422400127415356
-17980427 23 18198045074829870556
-18681886 176 18341328899615284771
-20642791 178 17825117158076003324
-20739085 24 18335143046680062582
-21033648 29 17845077653527332464
-21421861 104 17749657507605439370
-21452121 103 18341608205253547034
-21475661 188 17487882609388637552
-22149856 69 18267608900495204571
-22182313 1 18042391448586764367
-23559900 14 18410864247763690023
-3411729 13 18413384346100655306
-350125 39 18339361856190937158
-474 4 18411702118958330467
-495365 180 17917706894654044538
-508706 21 17822286822331359725
-5104073 3 18410017594383777155
-513532 50 18059586771216011414
-56638632 10 18199167646333101197
-59755656 215 18411706457112929742
-6371009 1 18336537309804064077
-6443956 14 18409454656586893108
-8509985 295 18260828206952407613
-9971528 1 18409451358315675919
-9981440 41 17834955652487596305
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-556.37
-11.71
-4.66
-1.23
-17.97
-1.77
-0.06
-2.44
--3
--3.78
--0.06
--1.25
-0.68
-1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1219.228
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999120.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999120.sdf
deleted file mode 100644
index 5849c2a967dc1f01cde3336c5c5654e8c41007d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999120.sdf
+++ /dev/null
@@ -1,182 +0,0 @@
-49830971
-  -OEChem-10062121543D
-
- 25 26  0     0  0  0  0  0  0999 V2000
-    1.1449   -2.6222    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0897    3.3797    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8011    2.0500   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6717    0.4356   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7642   -0.9212    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6924   -1.4458   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8756   -0.1927   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5557   -0.2805   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3556    0.7977   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4300    1.0343    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5689   -1.5229   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5427   -1.5282    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4768   -1.4499    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5707    2.2661    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0737   -2.3429   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5027    1.1922    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3192   -0.7252   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1074   -2.4769   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9637   -1.4576   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2942   -0.7325    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9201   -1.4666    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0792   -2.4831    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4310    2.8463    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4158    1.0462    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6617   -1.3866    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830971
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.57
-10 -0.14
-13 0.62
-14 0.62
-16 0.15
-2 -0.57
-23 0.37
-24 0.4
-25 0.37
-3 -0.54
-4 -0.52
-5 -0.41
-6 0.14
-7 -0.14
-8 0.01
-9 0.21
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-3 6 11 12 hydrophobe
-5 4 5 8 9 13 rings
-6 3 7 8 9 10 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-49
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.2395
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-42.3
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1 1 17400919095031618645
-10967382 1 18050287273487481956
-12423570 1 15819127225959742909
-13140716 1 18410857689290529136
-13380535 76 17835231256143740470
-14817 1 9319628194209188739
-16945 1 18338517409205564068
-193761 8 18266459798071994092
-20511035 2 17759539767311583284
-20645476 183 17105412795051417894
-20871998 184 18198628739468550015
-21061003 4 18191879026727880427
-21524375 3 17545036001010165573
-2334 1 18266742574213195112
-23419403 2 16675766695231284344
-23559900 14 17695069895525301774
-241688 4 18411699915144346104
-2748010 2 18338792441636586652
-63268167 104 17909265028974599951
-81228 2 18336540508747487129
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-261.43
-3.53
-3.11
-0.83
-1.51
-1.7
-0
--1.43
-0.03
--1.24
--0.05
-0.74
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-563.389
-
-> <PUBCHEM_SHAPE_VOLUME>
-145
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999126.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999126.sdf
deleted file mode 100644
index f3b2be494e23a1350a765ebf6a318792ad7c20d6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999126.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-49830893
-  -OEChem-10062121543D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    2.3428    2.4445    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3718    0.8656    1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1529    0.3288    0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7949    0.5434   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1864   -1.6524    0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5582    0.6209   -1.5533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5715   -4.1740   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7783    0.6453   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0234   -1.0441   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4957    0.5841    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6519   -0.8091   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1114    1.2557    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5882    1.1442   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7405   -1.6050   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2343    1.5250   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1042   -0.6680    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2588    1.0024   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5992    0.8451    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2282    1.7573    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7349   -1.3508   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0107    0.1320    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4890   -0.7773    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7814    1.2256   -3.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6054    1.6326    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2280    0.3863    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6473   -3.0226   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1703   -0.0388    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0795   -0.1130   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3990   -0.4549    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3081   -0.5290   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4677   -0.7000    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0855    2.5903   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2768    0.8914   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7633    2.7362    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7135   -2.4468   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0939   -1.0911   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4252   -1.2055    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9798   -1.7455    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3655    2.0166   -3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7284    1.5224   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8877    0.3108   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1988    2.5252    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2992    0.3169    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3787    0.1322    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0074    0.0006   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5241   -0.5890    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1406   -0.7210   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4242   -1.0243    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 26  3  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  2  3  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 45  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830893
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 -0.15
-11 -0.14
-12 0.56
-13 0.01
-14 0.11
-15 -0.15
-16 0.23
-17 -0.04
-18 0.62
-19 -0.15
-2 -0.57
-20 0.14
-21 0.12
-22 -0.15
-23 0.14
-24 -0.15
-25 -0.15
-26 0.49
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.29
-30 -0.15
-31 -0.15
-32 0.15
-33 0.4
-34 0.15
-38 0.15
-4 -0.16
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-6 -0.52
-7 -0.56
-8 0.01
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 6 donor
-1 7 acceptor
-5 3 5 9 10 16 rings
-5 4 6 13 17 18 rings
-6 10 16 19 22 24 25 rings
-6 21 27 28 29 30 31 rings
-6 3 8 9 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-31
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BED00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.2569
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.886
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18041275556581513912
-10835480 77 18337103455097122189
-11421498 54 17560804269273725490
-11456790 92 17988069020993215362
-11719270 70 18410292514628294746
-11963148 33 18040431105223092275
-12035758 1 18336254722177388928
-12107698 1 16515683346919537620
-12236239 1 17418094312597407233
-12596602 18 17489314062127844571
-13402501 40 18186805777024545787
-13540713 4 18045777897261065335
-13782708 43 17822853057149090266
-13914758 101 12685083770461703391
-14028597 1 17632583716728888354
-14294032 229 15626221283080987449
-14341114 328 17632581543992250999
-14849402 71 17917427700226023128
-14856354 85 16630522973370912397
-15183329 4 8070032151405407017
-15188451 53 15574711400353428154
-15510800 12 17677349307037962371
-16994733 274 15338538536691986034
-19303781 99 17025445663263702963
-19315958 150 18341901754121720403
-19319366 153 18060134327885791662
-19377110 9 17917713470285307331
-21033648 29 18189310456324131148
-21223535 225 8285936687406515359
-21267235 1 18412546475627778644
-21521721 280 18272650186265568224
-21623969 137 18409167701189707990
-21781051 124 18187942681265555682
-22149856 69 18337689520284670017
-22224240 67 18343300392070947034
-22956985 138 17753604638686374570
-23559900 14 15792023336844045317
-2747138 104 18334304162088788025
-3004659 81 14345796080367805041
-3009799 131 9295288339728126758
-3178227 256 18411420630864765416
-335352 9 18342175571450940502
-350125 39 18339920532277053900
-392239 28 18343028821805662323
-4073 2 18188208685632766877
-4093350 32 16702028548004912070
-4340502 62 18343024397451406934
-465052 167 17967533467495031168
-5104073 3 18263362482190472809
-5758199 1 18060138764723586858
-59682541 35 18334858363214887744
-59755656 520 17918269882924126630
-6009941 240 18187363178640284893
-6376802 90 17534330146817387525
-6523845 18 18336555950004126006
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.32
-19.08
-2.42
-1.65
-7.44
-2.18
--0.61
--0.03
-9.88
--2.9
--0.68
-2.76
--0.49
-1.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1360.628
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999321.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999321.sdf
deleted file mode 100644
index bd852eb2aff723ac4f938adc17c9588d89eb8f18..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999321.sdf
+++ /dev/null
@@ -1,600 +0,0 @@
-11646704
-  -OEChem-10062121543D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -4.2782   -2.0933   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8070    0.7935   -2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8215   -1.7023   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4345   -1.1974    0.8035 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0157    1.9795   -0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4608    3.3867    1.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4266   -2.6403    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2618   -3.1341    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1080   -0.4968   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3178    0.7608   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0815   -2.7555    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9000   -1.0530   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1557    0.3431   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6692   -1.5524    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7507   -3.6045    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8397    2.4555    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9261   -1.1984    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0077   -3.2504   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5954   -2.0473    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9131    3.5583    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6335    1.8113    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9974   -0.4014   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7397    3.9825    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4825    2.3137    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0295    0.1749   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1371    0.2880   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2072    1.4850   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3148    1.5981   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3498    2.1965   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3250   -3.0782   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3732   -2.9917    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3256   -4.2261    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3766   -2.7496    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9611   -0.7057    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5956    2.7579   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1709   -0.8888    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3027   -4.5435    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3778   -0.2745    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5239   -3.9152   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8467    4.0786    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5281    0.9585   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7352    4.8410    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4587    1.8640    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1420   -0.3650   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8890   -0.1766    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4576    1.9497   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2045    2.1522   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4884    3.2164   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3 19  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 23  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11646704
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-210
-290
-48
-65
-139
-150
-28
-135
-246
-301
-44
-270
-72
-230
-264
-122
-140
-160
-46
-184
-177
-299
-325
-63
-268
-147
-312
-326
-31
-120
-8
-302
-250
-151
-91
-253
-105
-231
-123
-198
-204
-127
-233
-236
-164
-6
-279
-95
-255
-80
-189
-145
-221
-284
-202
-71
-69
-35
-165
-194
-316
-114
-167
-298
-23
-287
-313
-314
-156
-134
-201
-181
-78
-24
-227
-36
-251
-209
-116
-22
-271
-311
-257
-15
-324
-144
-295
-110
-129
-179
-247
-82
-130
-276
-115
-136
-7
-56
-99
-190
-75
-281
-106
-277
-89
-98
-170
-107
-241
-57
-308
-225
-232
-97
-45
-101
-26
-172
-222
-168
-208
-74
-85
-306
-248
-178
-176
-87
-278
-182
-242
-96
-20
-219
-288
-73
-121
-226
-245
-112
-39
-297
-94
-300
-187
-263
-124
-3
-291
-223
-141
-211
-186
-108
-66
-109
-258
-17
-88
-61
-261
-137
-21
-200
-32
-294
-29
-244
-102
-163
-192
-5
-67
-113
-70
-148
-220
-118
-289
-132
-37
-207
-138
-329
-310
-161
-195
-4
-55
-206
-265
-293
-266
-14
-43
-162
-76
-90
-68
-51
-315
-252
-307
-33
-103
-267
-125
-12
-215
-86
-27
-322
-84
-133
-260
-119
-237
-256
-275
-126
-213
-309
-42
-159
-41
-224
-292
-50
-212
-196
-193
-191
-243
-171
-173
-30
-77
-104
-143
-40
-154
-10
-158
-155
-229
-175
-52
-305
-321
-185
-296
-93
-19
-228
-149
-286
-153
-100
-249
-304
-239
-259
-62
-285
-2
-234
-235
-92
-58
-49
-269
-81
-218
-180
-38
-282
-254
-166
-142
-320
-183
-157
-54
-11
-9
-53
-16
-323
-18
-197
-203
-303
-131
-174
-152
-111
-146
-262
-199
-60
-64
-117
-188
-34
-327
-272
-319
-328
-317
-205
-169
-83
-25
-59
-216
-128
-273
-217
-283
-214
-79
-238
-240
-13
-47
-274
-318
-280
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.57
-10 0.03
-11 -0.14
-12 0.64
-13 0.64
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.08
-23 0.16
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.17
-34 0.4
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.6
-6 -0.62
-7 0.37
-8 0.14
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 9 10 12 13 rings
-6 11 14 15 17 18 19 rings
-6 22 25 26 27 28 29 rings
-6 6 16 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-00B1B6F000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.6725
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 17400639325584985082
-10940486 97 17334774184965538502
-11370993 70 18040151837937653374
-12156800 1 14828201532454663110
-12553582 1 18343012268954243777
-12788726 201 17915743072555902905
-13383661 66 16038856292529571711
-1361 2 16530867288798245580
-13617811 41 17968363642204425277
-14363568 33 17038130848195518064
-14395042 70 14971007825421829673
-14931854 50 18409446998633740189
-14932702 115 17973741447326530204
-15419009 47 17337608747785871742
-15420108 30 17328579524080910762
-15968369 26 18051667108967633912
-17138139 8 18341042021178786788
-19319366 153 18264209106734593387
-20531524 4 18194670703793549344
-20715895 44 18040986302791087950
-20764821 26 17978801438692480208
-20775438 99 17120263237341704487
-22749437 52 18187375324163628758
-23558518 356 18050856519852942747
-238918 7 16975039792931079096
-3493558 16 17460887442943025910
-4173938 77 17542234453936214893
-463206 1 18270115854654936343
-469060 322 16155148012594227787
-50150288 127 17629511646839361480
-5895379 119 18053097320703879778
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-564.26
-9.53
-5.32
-2.03
-4.28
-0.54
--0.35
-1.85
--7.17
--0.81
-3.25
--1.24
-0.85
--1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1241.373
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999414.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999414.sdf
deleted file mode 100644
index bebe215947224b2c7b509708b5a734d357fb62dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999414.sdf
+++ /dev/null
@@ -1,490 +0,0 @@
-49830346
-  -OEChem-10062121553D
-
- 72 75  0     0  0  0  0  0  0999 V2000
-    2.8062   -1.0853    0.5862 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7012    1.0184   -1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9441   -0.6410   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5455   -1.1001   -0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6771    0.6080    0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0118    3.1060   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2872    2.7639   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1246    0.0959    1.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4048   -0.0534    0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7101   -1.7499    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2524   -1.2880    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0541    0.2137    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9416   -1.5170   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0615   -1.4019   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3210    0.9658    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6522    0.5408    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6766    1.3893   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4556   -0.0727    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4653   -1.2130    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8829   -0.6775   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1048    0.9837   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9747   -0.0301    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0343    2.2742   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1302   -1.2283    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2818    2.6563   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5115    0.3890    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8213   -0.4072   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7410    0.0533    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8945    0.4306    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2045   -0.3656   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1430   -0.2424    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6763   -0.2742    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7744   -0.7392   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0284   -0.9588   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8320   -0.0288    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1844   -0.7133   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0861   -0.2483    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1337   -1.4527   -2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7472   -2.8429    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0368   -1.5027    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6978   -1.8052    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7675   -1.6273   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3894    0.5090    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6393    0.7842    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5834   -0.9547   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0756   -2.5839   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0388   -1.0411   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0621   -2.4799   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1077    0.6114    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5580   -1.2990    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2190   -0.1932    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0969   -1.9196    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0108    0.3829   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8679   -1.1307   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3684   -0.7299   -3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7271   -2.1573    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0095    3.3824   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8655    0.6876    2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4178   -0.7347   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2991    0.7597    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7909   -0.6725   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0779    2.2186   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4393    3.7139   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4402    0.4121    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4165    0.2840    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9209   -0.9471   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7697    0.3333    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1679   -0.8777   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9860   -0.0567    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9376   -0.6359   -3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4144   -2.2584   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1295   -1.8562   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 31  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 23  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 62  1  0  0  0  0
-  7 63  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 64  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 65  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 61  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  2  0  0  0  0
- 33 34  2  0  0  0  0
- 33 66  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 38  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 38 71  1  0  0  0  0
- 38 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830346
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-11
-113
-62
-140
-53
-97
-114
-25
-160
-104
-159
-82
-44
-118
-131
-85
-103
-125
-63
-18
-144
-77
-7
-143
-115
-73
-137
-151
-128
-38
-126
-67
-136
-43
-33
-68
-127
-79
-94
-72
-139
-130
-161
-129
-117
-40
-65
-111
-108
-58
-100
-141
-30
-152
-80
-109
-149
-5
-132
-123
-75
-78
-71
-76
-147
-145
-22
-21
-122
-3
-121
-46
-60
-47
-88
-55
-150
-52
-83
-27
-56
-81
-135
-84
-153
-69
-86
-154
-57
-92
-112
-61
-87
-35
-146
-105
-16
-26
-142
-99
-64
-39
-110
-42
-93
-54
-59
-15
-90
-155
-37
-45
-50
-124
-31
-41
-51
-34
-23
-119
-148
-98
-138
-32
-89
-29
-24
-74
-106
-66
-95
-48
-17
-14
-133
-107
-101
-96
-28
-13
-8
-158
-49
-19
-4
-1
-116
-91
-156
-10
-157
-36
-102
-6
-120
-2
-12
-9
-20
-70
-134
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 0.27
-12 0.3
-13 0.27
-14 0.27
-16 0.04
-17 0.09
-18 -0.05
-2 -0.57
-21 0.54
-22 0.05
-23 0.41
-24 -0.11
-25 0.16
-26 -0.15
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.69
-32 0.12
-33 -0.15
-34 -0.14
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.14
-4 -0.81
-49 0.37
-5 -0.73
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.4
-63 0.4
-64 0.37
-65 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.9
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 23 cation
-5 1 15 16 18 24 rings
-6 22 26 27 28 29 30 rings
-6 32 33 34 35 36 37 rings
-6 6 15 16 17 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CA0000000B
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.0359
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13830129474112175544
-10930396 42 15339116832341749393
-11408170 108 18130794408680723430
-11409948 35 16153694381229440714
-11534866 41 16200436854067623030
-12089408 11 17917995005781988921
-12120059 9 16343708755005172967
-13383668 1 18336262329008302694
-14040221 8 16515685511429794629
-14117953 113 18408045113230457074
-14251764 46 18131632278999793971
-15247644 1 18060701688913506023
-15510794 2 15841554076585723167
-15840311 113 18060133284541003064
-15890870 6 17167864154019773866
-16728433 110 17894351095628767332
-16992610 120 13984663650861831065
-21102433 48 17917707989981748230
-212700 22 18202849859060738686
-21792934 111 18186797020272473160
-21792938 131 17240752953726934192
-21792961 116 17676488323942981353
-21895431 317 18131070377783933566
-232437 2 17489868237120337875
-249057 3 18335420218964387515
-3092352 35 18412545436873992811
-335352 9 18187088351802696538
-3986486 107 17458337516849136557
-3991529 128 11314311625034753311
-4353968 344 18410290286331844829
-474113 269 18412545405379380568
-5381727 24 17917992780672697599
-58083652 198 18115039571281097960
-58902169 19 18339357591594244661
-6081469 158 17458060469793758317
-9663363 56 18040432197246155824
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.25
-46.61
-2
-1.84
-22.41
-1.17
-0.66
--31.38
-9.73
--2.76
-0.99
-0.12
--0.37
--3.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1580.232
-
-> <PUBCHEM_SHAPE_VOLUME>
-418.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999428.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999428.sdf
deleted file mode 100644
index 337e13f4b44cf27907f5fdbd576ac97bd7c8b10b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999428.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-49830488
-  -OEChem-10062121553D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-    1.7223   -0.7990   -2.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0583   -1.1576    0.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9562    0.6804    0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4773   -1.4200    0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2841   -0.1438    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8801   -2.4564    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1462   -0.5960   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2620   -0.8601   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8383    0.8983    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4738   -0.0101   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8479   -0.0893   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8666    0.2210   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7767   -1.1596    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2174    0.4744   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1275   -0.9062    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2489    0.1737    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5825    2.0743    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2181    1.1655   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7723    2.2078    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8160    1.3769   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0339   -0.7764    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1618    1.5797   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3700   -0.4773    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6617   -1.8567   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6592   -1.0990    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9430   -2.7083    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3012   -3.3785    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7018   -2.0875    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9241    0.8185    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8330   -0.8153   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3939    0.6682   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2596   -1.8207    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7448    1.0935   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5705   -1.3477    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2375    2.8846    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1450    1.2694   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3522    3.1228    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2558    2.1714   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6635   -1.7454    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6506    2.5042   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0270   -1.1874    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 22  2  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 18  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830488
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-8
-9
-2
-6
-5
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.73
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-25 0.37
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.44
-40 0.15
-41 0.15
-5 -0.14
-7 0.09
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-6 3 16 20 21 22 23 rings
-6 5 9 10 17 18 19 rings
-6 7 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.473
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114181960030623065
-10165383 225 18114186354921506910
-10447042 23 12396295967990415962
-106641 1 17386010610522321417
-10670039 82 16128388046962849464
-11796584 16 9151173147099295525
-11991303 11 16630238199490028149
-12403259 415 17968370139576826918
-12596602 18 18333732390784036211
-12616971 3 18130209489853311142
-12670543 26 12031791357533203103
-12730499 353 18335140891171021466
-12788726 201 17703793574343046216
-13533116 47 18261109613141271618
-13668630 136 8070034371798419752
-13685833 64 10881400932777616605
-13955234 65 18335975369046956682
-14251732 16 18410857694096965163
-14251740 57 13768473225344350200
-14251751 18 10809349944383884169
-14251764 18 16878233038703133711
-14251764 75 17985822877230413424
-14341114 176 18408042896784369012
-14528608 73 17561075934312957772
-14840074 17 17561082527230695057
-14863182 85 14129334054039889978
-14933364 13 18411984658765196641
-15119646 104 12179837278077226485
-15183329 4 12031796854817022558
-15475509 35 12901550160661294428
-15510800 12 8141814936420366048
-16760501 71 18335984271680490181
-17492 89 12686184356332937840
-17857418 61 13406795536396179889
-18335252 114 17418372476349803748
-20567600 234 18187366570703852741
-21033648 29 18269828874004808656
-21130935 74 18113903711366045811
-21315764 119 14764359244697864668
-21637258 2 12324241685166551381
-21641784 216 16056609724636046849
-22061861 79 9655576314038732017
-22079108 93 18335699463861599978
-22122407 14 18130516296188483576
-2215653 11 11671784883784606456
-22224240 67 18260830410724317803
-23559900 14 18041573437895848382
-23569914 2 17615071803582250765
-2838139 119 17988916773547775500
-2916195 48 18409165507036361313
-29717793 49 10375869679887611122
-3004659 81 10447928369500661806
-312425 54 17894632513789656921
-34797466 226 17989213624955331303
-397830 11 18340778147305407867
-4058900 60 16845308090011138807
-4073 2 18041003980855931842
-4340502 62 17967811652727597706
-5104073 3 17677883548506414208
-531348 171 11025792116369616689
-5718773 13 9222694184628650640
-59682541 52 12895080586945897332
-6438161 24 11671789226350309052
-9841814 1 14923953344805929222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.5
-18.19
-1.96
-1.29
-8.93
-0.11
-0.34
-8.18
--4.77
--2.46
--0.6
--0.37
--0.07
-0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-995.958
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999484.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999484.sdf
deleted file mode 100644
index ba0733141b2c41d0a849dd37e78b20f3c45d0b85..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999484.sdf
+++ /dev/null
@@ -1,423 +0,0 @@
-10022738
-  -OEChem-10062121553D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    3.6904   -1.0892   -1.4631 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4622   -0.4415    0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5811   -2.3542    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0003    2.9787   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7124    1.3772   -0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2176    3.7333   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8934   -2.4354    0.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3283   -3.6616   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0581   -0.8949   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6173   -1.3525    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4984   -1.3550   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0733   -1.7977    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3516    0.4077   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4332    1.6632   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1192    0.0344    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3273    2.5110   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0132    0.8823    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1172    2.1208   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3358    2.6907   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0362    1.1301   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3883   -0.2647    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5442   -1.1412    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9983    2.1176    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9982   -2.5237   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5259    3.4137    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3732   -0.8201    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6095   -4.9290   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4564   -1.7182   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0659   -0.0980   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3229   -0.8583    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9744   -2.2315    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1367   -0.4962   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8848   -1.7890   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1455   -2.5580    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6992   -0.9525    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5542   -2.6320    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3699    1.9944   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0014   -0.9220    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4218    3.4744   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1215    0.5500    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2173    3.9545   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0580    1.9050    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2070    4.2570    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5228   -1.7066    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0970   -0.0615    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3649   -0.4401    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3882   -3.6467   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7411   -5.2784   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4665   -4.8412    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8478   -5.6822   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 19  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 39  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 40  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10022738
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-56
-33
-106
-123
-113
-109
-37
-94
-72
-23
-66
-79
-58
-69
-50
-6
-20
-38
-117
-77
-84
-63
-48
-118
-127
-43
-25
-62
-41
-45
-59
-80
-87
-40
-64
-81
-102
-101
-86
-121
-74
-34
-119
-82
-15
-96
-98
-76
-120
-42
-68
-108
-3
-112
-91
-36
-111
-125
-21
-95
-24
-99
-54
-114
-83
-19
-90
-26
-105
-27
-31
-85
-122
-46
-116
-89
-70
-57
-107
-44
-65
-39
-71
-88
-103
-32
-104
-60
-28
-1
-73
-78
-92
-67
-16
-53
-97
-14
-7
-75
-124
-35
-13
-49
-30
-55
-115
-12
-100
-4
-10
-8
-126
-110
-11
-5
-17
-9
-18
-51
-93
-29
-52
-47
-61
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.08
-10 0.37
-11 0.27
-12 0.27
-13 0.1
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.1
-19 0.72
-2 -0.84
-20 0.36
-21 -0.01
-22 0.05
-23 -0.15
-24 0.46
-25 0.16
-26 0.18
-27 0.37
-3 -0.9
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-47 0.4
-5 -0.62
-6 -0.62
-7 -0.57
-8 -0.85
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 8 donor
-3 7 8 24 cation
-4 4 5 6 19 cation
-5 1 7 21 22 24 rings
-6 13 14 15 16 17 18 rings
-6 2 3 9 10 11 12 rings
-6 5 6 19 20 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0098EF5200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.0609
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.9
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319688 140 18411423934000441110
-10429389 16 18115850959317177221
-10928967 22 18042978579163955219
-11409948 41 18199172075473032551
-11421498 54 17846229881790304848
-117089 54 18268719298668206814
-11719270 70 18266734869759648288
-12107183 9 18055933008578979561
-12422481 6 17989211417621651303
-12623949 98 18338808904488637439
-13150687 139 17753913893770136108
-13533116 47 18271247235261743649
-1361 2 18339924938787431715
-13911852 28 18412827976010380711
-13955234 65 18200875209412950808
-13989917 61 18266462190617828211
-14251740 57 18342455937144674146
-14429380 30 18265899051727758102
-14556957 393 12758247555583190311
-14848178 96 8502652597460437159
-14863182 85 18265339593735709988
-15003188 105 18040708165399761402
-15392192 29 17839469886443519932
-15467298 65 17841142570469921399
-15483637 11 17688029034196157946
-17492 89 18412544275639353941
-17859628 70 18412266176908163252
-17909252 39 18410018736549295088
-19301679 30 18341905125702215641
-19319366 153 17985263229806012660
-1979834 28 18270109236316035952
-20645477 70 18336263547633808825
-20775438 99 18265325295098803371
-21033650 10 15719656668469964877
-21133410 32 16302660670705973410
-21197605 99 18048038767914161466
-21279426 13 18187072954777704037
-21285901 2 17749940184930646477
-21307412 95 17907575835348115509
-22224240 67 18055629779609095872
-23424784 1240 18409733945451766651
-23559900 14 18266733589489972932
-23569914 152 17907264713145714309
-239999 70 17968935438993877704
-25222932 49 18126286591110092903
-314194 84 18269834392958746733
-345986 75 17775010128418210977
-34797466 226 16588305068401487789
-44062 13 18192149300545882293
-4461854 278 18270958059557052826
-50009960 94 18042660893418685962
-5104073 3 18412542111467097409
-5309563 4 18268713813989201238
-56633871 153 18053957151496605577
-57359948 33 17531236297084834269
-59755656 215 18114740572188712856
-613672 6 18122321524678843076
-7970288 3 18050849923105046262
-9709674 26 18334859415508592880
-9980921 52 17916563415963304703
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-524.63
-15.07
-5.25
-1.36
-20.54
-1.69
-0.49
-15.05
--0.67
--7.88
--1.2
--0.38
-0.88
-1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1114.385
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999496.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999496.sdf
deleted file mode 100644
index a3351d561898009d4588a51726aeaf175e7a173d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999496.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-23996921
-  -OEChem-10062121553D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    1.5231   -0.7063   -1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8924    1.2192   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9590    0.9173    0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3771   -0.1020   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2500    0.7471   -1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1135   -0.0122   -2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0721   -1.3938   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5804    0.6000   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1546    0.3343   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2366   -1.4159    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4508    1.5115    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6224   -2.5810   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8360    0.3454   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0487   -2.6256    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5770    2.1679    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3371   -3.7904   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9620    1.0018   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5015   -3.8127    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8326    1.9131    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2595    1.1178   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9423   -2.6499    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4392    3.1419    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8524    2.1003    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0147    0.0353   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1931    1.9547    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3482   -0.0179   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4011    1.8254   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7752    0.5737   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7028   -0.8676   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1820   -0.4938    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4738    1.7098    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2779   -2.5812   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9552   -0.3642   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4127    2.0393   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7658   -4.7147   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9398    0.8024   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2860   -4.7621    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7180    2.4164    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9903   -2.6479    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7637   -1.7781    3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7661   -3.5393    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5064    2.6212    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4786    3.6659    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2229    3.9061    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2934    2.9581    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6435   -0.7741   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7025    2.6934    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9812   -0.8414   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 25  2  0  0  0  0
-  3 26  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 31  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23996921
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-59
-33
-60
-48
-18
-19
-55
-51
-9
-58
-35
-53
-23
-34
-17
-54
-44
-36
-40
-49
-22
-52
-25
-5
-37
-3
-7
-21
-27
-32
-57
-28
-47
-39
-20
-15
-26
-8
-56
-38
-24
-31
-46
-30
-41
-4
-29
-45
-16
-2
-6
-42
-12
-43
-14
-50
-11
-13
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.14
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.55
-20 0.12
-21 0.14
-22 0.14
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-27 0.1
-28 0.1
-29 0.1
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 0.06
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.1
-6 -0.2
-7 -0.03
-8 -0.03
-9 0.63
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-6 3 20 23 24 25 26 rings
-6 7 10 12 14 16 18 rings
-6 8 11 13 15 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-016E29F900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.7643
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11036077 3 18261676986979189422
-11115154 58 17693074672446693783
-11552529 35 18049717714207321590
-12160290 23 17972625413207349671
-12422481 6 17313376769533828410
-12633257 1 18114170978522096084
-12788726 201 17829629596482311495
-13135754 10 17169855463702823258
-13583140 156 17560238175725788168
-14251757 17 15410600463523344144
-14468879 13 17775285014571651884
-15420108 30 18263354820538541623
-15537594 2 17167853163588125202
-16067690 210 17771875420625042880
-20197701 30 18335420162518019235
-20642791 268 17693648217682467811
-21033648 29 18189595229377010380
-21304303 64 15482677904932207603
-21403212 168 18263353716125304429
-22956985 138 16735228189330213451
-23558518 356 17899980735509654628
-23559900 14 18338813273045267494
-244849 19 17914365469931796270
-2838139 119 17489584532950540648
-3493558 16 15621458013418582934
-35225 105 17830215545853266761
-392239 28 18269288992389247593
-4073 2 18339077216266363224
-4258327 124 17751369597069856252
-4340502 62 18408890620592152349
-46194498 28 11382393324891885425
-484985 159 15864903390985162274
-58807428 26 18040431083868690842
-59755656 520 18408880737471523270
-9981440 41 17775287183382501982
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.24
-10.1
-4.08
-2
-10.08
-3.81
--0.37
--10.42
--1.77
--2.05
--2.73
--0.62
-0.25
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1139.209
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999506.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999506.sdf
deleted file mode 100644
index 3a25c4abf74aad604a6ec5eb1c60032e305c752a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999506.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-49830667
-  -OEChem-10062121553D
-
- 72 75  0     0  0  0  0  0  0999 V2000
-    0.0388    3.1515    0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4762   -4.7971   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4645   -0.7838    2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2180   -0.5781    3.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2648    0.3221   -0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4874    0.6291    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0083    1.1675   -0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7781   -3.9937    0.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2610    1.5847   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4345    2.5039    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3008    1.8172    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1777    2.7557    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7157    3.9017    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8160    1.7535    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9695    2.2652    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3199    1.2694   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0714   -0.8674   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1635   -1.8080   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7837   -1.1262   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9677   -3.0074   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5430   -4.4004    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1092   -4.9165    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6492   -3.0667    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0735    2.0822   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5877   -2.3254   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6799   -3.2662   -2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0014   -4.0101   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0865   -2.5605    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5410    2.1874   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7190    1.4227   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9717    2.0813   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5974    3.5814   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6812    0.0189   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0095    3.4852   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8293    4.2291   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1496    1.3166   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1845   -1.2162    2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8614   -0.7251   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0933   -0.0775   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0236    3.2678    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2869    3.3758    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0154    1.8082    3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5592    4.4085    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9471    3.7932   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8422    4.5585    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6073    2.3260    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7480    0.7766    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1263    1.5825    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5515    3.1855    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7645    0.3347   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6044   -1.5785    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4924   -0.4028   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1630   -5.1527    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9457   -4.2750    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2886   -5.0921    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0938   -5.8720    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0350   -2.3093    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2390   -3.1806    3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1421   -2.5267   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5448   -4.1963   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2928   -3.3582    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6929   -3.2733    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5053   -2.4672    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2186    0.6095   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7081    4.2021   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7534   -0.5449   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9612    4.0126   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8732    5.3144   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1235    1.8016   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8200   -1.8104   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0117   -0.6573   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5157    0.0933    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 37  1  0  0  0  0
-  3 72  1  0  0  0  0
-  4 37  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 49  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 51  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 55  1  0  0  0  0
- 22 56  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 57  1  0  0  0  0
- 23 58  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 28 37  1  0  0  0  0
- 28 62  1  0  0  0  0
- 28 63  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 65  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 66  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 67  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 69  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830667
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-96
-106
-93
-16
-107
-35
-62
-65
-22
-77
-15
-5
-9
-101
-41
-12
-56
-63
-71
-36
-46
-44
-29
-76
-74
-70
-104
-84
-24
-105
-32
-4
-89
-33
-59
-82
-50
-102
-81
-78
-66
-92
-79
-83
-61
-30
-31
-73
-39
-67
-88
-91
-28
-52
-13
-40
-26
-103
-7
-14
-72
-2
-42
-85
-94
-43
-60
-38
-75
-37
-95
-19
-57
-20
-99
-54
-17
-51
-3
-48
-18
-80
-27
-64
-23
-34
-97
-6
-8
-47
-86
-55
-90
-68
-87
-69
-21
-25
-53
-49
-98
-58
-10
-11
-100
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.57
-10 0.18
-11 0.11
-15 -0.15
-16 -0.09
-17 -0.02
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-22 0.3
-24 0.69
-25 -0.15
-26 -0.15
-27 0.54
-28 0.06
-29 0.12
-3 -0.65
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.66
-38 -0.15
-39 -0.15
-4 -0.57
-49 0.15
-5 0.59
-50 0.37
-51 0.15
-52 0.15
-59 0.15
-6 -0.71
-60 0.15
-61 0.37
-64 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.49
-70 0.15
-71 0.15
-72 0.5
-8 -0.73
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 3 4 37 anion
-4 10 12 13 14 hydrophobe
-5 5 6 11 15 16 rings
-6 17 18 19 20 25 26 rings
-6 29 30 31 32 34 35 rings
-6 30 31 33 36 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.59
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.175
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17683813103082849294
-10074138 170 17906418337973680488
-10169797 241 18339371768622242934
-10439779 11 17972309616709718082
-10794284 68 17754182200281878796
-10974685 15 18115877291323799124
-11227688 84 17409961053895082430
-12202916 173 18190167083292897387
-12422481 6 17982746452644046218
-14068700 675 16965481171816649998
-14068700 686 18412257329054462205
-14294032 229 17691128554203530640
-14904385 31 18263370342065318765
-15968369 26 17896313619575972613
-16067689 391 17118355116315962431
-161222 619 18341619281905384604
-16993438 75 18193548085231027802
-20764821 26 17683825215049243051
-21133410 32 17176928476339986294
-21795232 40 18056203715692572289
-23559900 14 17984131557130672364
-238918 7 18339082699911192386
-25223398 141 17970374605794763166
-3383291 50 18115303510042930531
-354706 132 17244731986801336687
-4073 2 18341327799855951733
-463206 1 17399802596634431759
-508180 173 17905901283361003243
-5776283 40 18342749485976191694
-6376802 137 17256802296665696394
-86090 222 18411144623207219279
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.22
-14.07
-7.41
-2.81
-0.94
-5.43
--1.57
--14.84
--1.11
-1.12
--0.33
-0.3
-2.39
-7.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1619.215
-
-> <PUBCHEM_SHAPE_VOLUME>
-415.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999556.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999556.sdf
deleted file mode 100644
index 084871a8bbe303ce58513c034fe03af7384e4d5a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999556.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-18516349
-  -OEChem-10052120443D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -3.0054    0.9825    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5927   -1.5226   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2435    3.3539   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8519   -3.0154    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4431    0.6406    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9107    1.0279    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4152    1.6452    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9592    0.0386    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0441   -0.6627    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4181   -0.6179    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1811    2.3866   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0591    2.9953   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4690   -0.4387    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4636   -0.4414   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4835   -1.3961    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4781   -1.3989   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3472   -1.7007    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9880   -1.8761   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4733   -1.5831    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2031    2.7559   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7853    3.7989   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0868   -0.0755    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0773   -0.0803   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8805   -1.7680    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8709   -1.7729   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7778   -2.6217   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8621   -3.2358    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4903   -3.8042   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18516349
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-2
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 -0.05
-11 0.16
-12 0.16
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.71
-18 -0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.62
-4 -0.8
-7 0.04
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-5 1 5 7 9 10 rings
-6 3 5 6 7 11 12 rings
-6 8 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011A897D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.4746
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17980172238341624882
-10616163 171 18194403295098866278
-10618630 7 18409729560311184894
-11578080 2 17459444716352646500
-11582403 64 15967578785254572216
-116883 192 18413108359854583541
-12363563 72 18411138043307051487
-12403259 327 15410615934238760463
-12553582 1 18409738356483614259
-12714826 92 18040715831842388357
-13083527 12 18121194718470909520
-13140716 1 18412824668553662857
-13538477 17 18044095649018807228
-14787075 74 18114739456145627408
-14790565 3 17979086989477889633
-14863182 85 17037265550035771327
-15042514 8 18193843639295183617
-15422964 175 18342454820495511814
-15442244 35 18340209682640163705
-15885798 251 18411139143235157323
-16752209 62 18045490920442089593
-16945 1 18194402195191378689
-17492 89 18124597745914905159
-17804303 29 18342458093117854505
-18186145 218 11819278806641760918
-19049666 15 17269191658058211484
-19591789 44 17331973720359384769
-20028762 73 18129943382970926245
-20291156 8 18408887347289236355
-20510252 161 17911514294831921192
-20600515 1 18195227945983795504
-20645477 70 18122620824028762855
-20871998 22 18412261774155072385
-21296965 67 18411416224091078465
-21452121 199 18338228366517732808
-21634736 98 18260839202189686478
-21650355 55 18266729204127624520
-21731516 1 18335147496081246616
-221490 88 18119254101901654683
-2255824 54 17833552679671474181
-23184049 29 18410007732484522600
-2334 1 18338516464360400617
-23366157 5 18115873077676323949
-23402539 116 18126833911920539021
-23557571 272 18128533774324479672
-23559900 14 17982165627015522670
-257057 1 18410004463982852753
-2748010 2 18339912792498540805
-3084891 72 18122899829277796525
-3091708 16 9209269155425379689
-314173 41 18336834203001301627
-335352 9 18410856526203432061
-3421961 26 18267586990811693163
-54173680 148 18338797788796958608
-568465 68 17346310450016071374
-5902787 121 18409727365630226504
-633830 44 11170181060659512275
-7364860 26 18125443265438705120
-77492 1 17388552514461132112
-7970288 3 18410009944383098483
-81228 2 18198342853476394137
-8863177 126 17752220632761888779
-9709674 26 17911519801164461622
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-358.45
-7.04
-3.37
-0.94
-0.7
-1.39
-0
--6.32
--0.01
--2.27
-0
-1.01
--0.23
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-786.749
-
-> <PUBCHEM_SHAPE_VOLUME>
-195.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999590.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999590.sdf
deleted file mode 100644
index 30482e29485998814d7a4c59a5d456537c36eee3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999590.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-3133620
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -6.7511    0.7651   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4726   -0.9932   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6565   -2.0610   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7757    1.3312   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1399    2.7933   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3347    1.8700   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1735    0.8396   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8004   -1.3115   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8743   -0.3480    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8537   -2.6855   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5058   -3.0917   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9240    0.2907   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3947    0.1183   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3918    0.1176    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9844   -4.4690   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4465    0.4058   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4325    1.0501   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4298    1.0494    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9289    1.6987   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9502    1.5158    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1828    2.5403   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5200    0.2462    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4109    1.2163   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4911   -1.0960    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8531   -1.4803    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5795   -0.3123    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7402   -3.3040   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0019   -0.2339   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9969   -0.2352    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3722   -4.6494   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7968   -5.2029   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3666   -4.6503    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1115   -0.4485   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8373    1.4137   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8325    1.4124    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7579    2.2417    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8405    3.4008   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6636    2.8297   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7080    2.2825   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6272   -1.7450    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2553   -2.4831    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6365   -0.0891    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 12  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 23  2  3  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3133620
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-26
-32
-28
-33
-9
-30
-25
-23
-13
-17
-24
-18
-21
-5
-19
-10
-12
-15
-8
-29
-22
-2
-11
-27
-16
-20
-7
-6
-31
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.28
-10 -0.15
-11 0.11
-12 0.29
-13 -0.15
-14 -0.15
-15 0.18
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.41
-2 0.59
-20 -0.15
-21 0.47
-22 0.05
-23 0.47
-24 -0.15
-25 -0.15
-26 -0.01
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.06
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.46
-7 -0.49
-8 -0.2
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 3 acceptor
-1 6 donor
-1 7 acceptor
-3 2 4 12 cation
-3 4 5 21 cation
-5 1 22 24 25 26 rings
-5 2 3 8 10 11 rings
-6 4 5 12 16 19 21 rings
-6 9 13 14 17 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-002FD0B400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.7544
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.891
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18261108552426163324
-10258939 38 17822284657040549217
-10316853 100 18339641247686334544
-10319688 45 16678650439211889146
-10835480 77 18335974260929427021
-10906281 52 18188507825224163401
-11443803 9 18187650245843184764
-11719270 70 18409163316181144611
-11963148 33 18334849541553424563
-12516196 113 18342458145227473081
-12596602 18 17418098698180808881
-13402501 40 18334296483330983915
-1361 2 18409451396748796496
-1454969 45 18408605889492563908
-14617045 38 18412547617651502319
-14790565 3 18338240478494546588
-14863182 85 18336836311909047358
-15183329 4 9007061287844146211
-15483637 11 18121218942614765419
-15537594 2 18130781261822292687
-15927050 60 17764589120144788420
-16728300 4 17462534271470669554
-17492 89 18049720720104517742
-20028762 73 18272372017954966895
-20286276 3 17908144278575426133
-21197605 99 18412262873883465155
-21344244 181 17703243853469541694
-21344244 246 18056774131180706878
-21521721 280 18271527597430728000
-21623969 137 18335420171076214395
-21781051 124 18333740122031611066
-22149856 69 18340497668766248577
-22224240 67 18342731949149779392
-22956985 138 17828190009803461914
-23559900 14 17833822777511504042
-23569917 315 18411142403406440162
-24771293 8 17986093331278682024
-25222932 49 18343015584627097567
-3178227 256 18339089288775737353
-4073 2 18261118457164307555
-4325135 7 18187085056972131869
-4340502 62 18413384341694495694
-437795 51 17417524834488921104
-4461854 278 17702112559311187215
-46194498 28 17676209091603903157
-5104073 3 18198899202275844833
-5486654 2 18411142463186848380
-58260988 647 16486153712267574214
-59755656 215 18410575102138353729
-70251023 43 17913218568178370150
-8988823 20 15430035461711656764
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.31
-17.23
-3.58
-0.83
-29.97
-3.79
-0
--2.22
-0.03
--1.96
--0.01
--1.19
--0.12
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1107.169
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999714.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999714.sdf
deleted file mode 100644
index 1be6289f5fb36bca5ebad82b7d384ed0fea039bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999714.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-19934548
-  -OEChem-10052120443D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -1.4339    2.8103   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2387   -1.3685   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4312    1.5864    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0453   -0.8240   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3513    0.5307    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5295   -0.8331   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8700    0.5200   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7063    0.9339    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7488    0.0106    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1212   -1.7466   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9387    1.6759   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4543   -1.3403   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5821   -1.7874    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2450    0.8704    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9263   -1.4257    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1651    0.4736    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2593   -0.0863    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2331   -2.3856   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9533    1.9956    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8690    2.5061    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9161   -2.8168   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2419   -2.0882   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3463   -2.8517    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5640    1.9114    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6994   -2.1872    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4776    0.7323   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2873    1.3525    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8392   -0.3000    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3004    0.2215    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 19  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-19934548
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.15
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.14
-17 -0.15
-18 0.4
-19 0.15
-2 -0.6
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-29 0.15
-3 -0.55
-4 0.1
-5 0.12
-6 0.1
-7 0.09
-8 -0.15
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-6 4 5 8 9 10 12 rings
-6 6 7 13 14 15 17 rings
-7 2 3 4 5 6 7 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-01302D5400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.1858
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.533
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18340201895479275592
-10616163 171 18412266129283591590
-10618630 7 18409449189072315695
-10967382 1 18338516446953418279
-11132069 177 18411979161017056226
-11471102 20 18410289216161866286
-11806522 49 18408323298087775460
-12032990 46 18410296942897676499
-12236239 1 17821728339006502636
-13140716 1 18194687187745967345
-13214271 11 18341891913686747319
-13221675 6 18411418405871180766
-13583140 156 14117517610739074479
-138480 1 15095924238622082885
-14115302 16 17895484712194044783
-15196674 1 18410856529617333446
-15442244 35 18121216481101989618
-15536298 74 18342458123509777046
-16945 1 18338517434822244133
-17492 89 18336826377434219202
-17802600 8 18412821395851522832
-17804303 29 18342460373951340369
-18522853 276 18411699898069867722
-19107657 46 18411700988938943407
-200 152 18131346432168297471
-20510252 161 18271526386038797913
-21029758 11 18341607140391430873
-21267235 1 18410302440292538383
-21501502 16 18265896861145938570
-221490 88 18046913954939973571
-2297311 6 18271258174453632860
-23402539 116 18341324573923438558
-23402655 69 18412822460813430319
-23463225 33 18409731772176962487
-23557571 272 18272661150995379750
-23559900 14 18268706109287129954
-26918003 58 17894911858030292587
-2748010 2 18194958780182375065
-2871803 45 18408319973651375478
-3312278 4 18409449184940904691
-335352 9 18194401078715789727
-34934 24 18410285900547405415
-4214541 1 18338517435196900932
-474 4 17168998944698562844
-5104073 3 18411418371701360394
-537710 114 18409454712432127797
-7364860 26 18196653127458723457
-8809292 202 18261114109882125691
-9709674 26 18411424977324468846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.02
-8.4
-2.18
-0.6
-3.32
-0.59
-0
--1.18
-0.01
--0.81
-0
-0.01
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.563
-
-> <PUBCHEM_SHAPE_VOLUME>
-176.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999718.sdf
deleted file mode 100644
index 0c05c81626f78d155cdcaabd5b71a4cd5945f6fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999718.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-49830699
-  -OEChem-10052120443D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -6.1718   -2.6489    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9180   -0.9177    1.0843 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9173   -0.9185   -1.0845 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9159    1.7892   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2096    0.1851   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2128    2.5879   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4120   -0.4961   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4799    0.6777    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1418   -0.5417    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2317    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3487    1.2485   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9542    0.9630   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7956   -0.7101    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4105   -1.0069    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6176    0.6756   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6910   -1.5526    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8109    2.3430   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1722   -1.2840    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9622    3.1040    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5556    0.6165   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8270   -0.5061   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4577   -1.7397   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8480   -1.7599   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5552   -0.5626   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8307    0.6183    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9814   -0.5511    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5850   -1.7109    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4936    1.3229   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8044   -2.6329    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1147    2.8937   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0942   -0.8211   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9140    4.1881    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9686   -1.4112   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9009   -2.6711   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3666   -2.7154   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3229    1.5867    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 30  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830699
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-5
-8
-16
-13
-6
-7
-10
-15
-20
-9
-14
-3
-21
-2
-12
-18
-19
-17
-4
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-11 0.31
-12 0.12
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 1.16
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 -0.15
-23 -0.15
-24 0.07
-25 0.16
-26 0.48
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-6 10 11 13 14 15 16 rings
-6 6 10 11 12 17 19 rings
-6 8 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.1543
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18411704287932730026
-10411042 1 18338517564652678693
-10595046 47 18335140856900641784
-11315181 36 18260550008729788773
-11524674 6 16486972907953485863
-12166972 35 17749391494052181804
-12236239 1 18040718047829365140
-12516196 113 18272650143347608496
-12760667 363 18411982477459808891
-13288520 33 18410292519561318613
-13383668 251 16843574263147421192
-1361 4 18410010992892909682
-13631057 29 18411135818598180496
-13673619 4 18130786771901576808
-13685833 64 18410857676357829307
-14251764 18 18413672413741187270
-14347332 77 18407759222573724717
-14556957 393 16226341317267257830
-15183329 4 18186517700857239546
-15419008 47 17917422121480003288
-16087824 20 18337389315847871853
-17492 89 18196091032889726134
-17780758 139 17917716777869165177
-17844677 252 18412550894891274008
-18006028 8 18342455958988600277
-18335252 98 18201441360034645302
-18681886 176 18408880750910585912
-19427546 20 18261109613500143053
-21049683 271 18341614846059405424
-21130935 74 18268144255141369226
-21150785 3 16226048903172366666
-21236236 1 18340769252259157153
-21267235 1 18408326609713256609
-21315763 28 18409166589885000020
-21623969 137 17489309659833865046
-21792934 111 18341609335473550225
-21792961 116 18040712568416316527
-22224240 67 16558747927703541422
-22896161 15 18410575081196254180
-2297311 6 18413109450512616953
-23522609 53 18123785081745876185
-23559900 14 18411128156403469769
-3004659 81 18040430022842814176
-335352 9 18409724046749622317
-3383291 50 18260269685147699419
-34797466 226 17775291582315509140
-4073 2 18186528687947981250
-4214541 1 18338798910216147392
-4325135 7 18408041814964326542
-5104073 3 18200870682670077160
-59682541 35 18201714085967477218
-5969126 39 18341323436327012365
-6138700 20 18409166632581900659
-636775 8 18335430083877097134
-67856867 119 18334019415101872236
-999808 66 18114191851989386579
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.47
-22.55
-2.51
-0.65
-26.71
-1.11
-0
--12.97
-0.01
--3.26
-0
--0.42
--0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1062.961
-
-> <PUBCHEM_SHAPE_VOLUME>
-258
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999749.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999749.sdf
deleted file mode 100644
index 3baafa45b257192226e586ff10aafa0bc5c9607f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999749.sdf
+++ /dev/null
@@ -1,402 +0,0 @@
-22557045
-  -OEChem-10052120443D
-
- 73 79  0     1  0  0  0  0  0999 V2000
-   -9.6361    5.4246    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7040    2.6620    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2474    0.4669    2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8584    0.8482    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7436   -5.2454    0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9621   -1.1782   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0304   -3.2360   -0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1058    2.6536    0.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.7239    3.1201    0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -7.9000    3.8668   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2543    1.2846    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0398    2.0319   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2331    5.2041    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7172   -0.2051   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4293   -0.9665   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2779   -0.5445   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3875   -2.0938    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0848   -1.2499   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1943   -2.7992    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0429   -2.3773   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8056   -3.1094   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5835   -2.4507   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8305   -4.4773   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6153   -3.1679   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6340   -5.1835    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6031   -4.5497    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8697   -2.5699   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8951   -4.5509    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9082   -0.2097   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6183   -0.3483    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1386    0.8912   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5588    0.6139    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0790    1.8535   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7891    1.7147    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7662    2.8771    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9527   -0.6864    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4528    1.7923   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1507    4.1787   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5239    2.0090   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2216    4.3956   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9083    3.3107   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4792    2.7527    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1358    3.5434    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1039    3.7901   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7917    1.3410   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7911    0.6124    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0341    2.2787   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0103    1.9018    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9376    5.3055    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7247    5.9822   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8068    0.1783   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5394   -0.9269   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8074    6.3142    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2992    0.3249   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2754   -2.4276    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2230   -0.9030   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2022   -3.6524    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5520   -1.3752   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7545   -5.0467    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6801   -6.2549    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3470   -0.8712   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8103   -5.1169    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3922   -1.2101    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5913    1.0125   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2383    2.7105   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9173   -0.6779    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2053   -1.6117    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5940   -0.6438    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1864    0.7683   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6193    5.0274    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0612    1.1645   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5211    5.4090   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7428    3.4794   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 53  1  0  0  0  0
-  2 34  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 32  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 28  2  0  0  0  0
-  6 27  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 27  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 54  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 55  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 56  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 57  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 58  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 59  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 60  1  0  0  0  0
- 28 62  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 63  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 64  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 65  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 38  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 69  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 70  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 71  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 72  1  0  0  0  0
- 41 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22557045
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-50
-37
-21
-47
-11
-40
-31
-36
-22
-10
-55
-5
-59
-29
-17
-32
-54
-23
-28
-9
-6
-53
-51
-46
-48
-25
-43
-2
-52
-33
-26
-14
-18
-15
-35
-13
-49
-3
-42
-27
-39
-30
-44
-24
-4
-19
-34
-57
-20
-41
-16
-38
-56
-12
-45
-7
-58
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-59
-1 -0.68
-10 -0.19
-11 0.37
-12 0.37
-13 0.38
-14 0.41
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.17
-22 -0.15
-23 -0.15
-25 -0.15
-26 0.31
-27 0.41
-28 0.47
-29 0.1
-3 -0.36
-30 -0.15
-31 -0.15
-32 0.08
-33 -0.15
-34 0.08
-35 0.08
-36 0.28
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.81
-40 -0.15
-41 -0.15
-42 0.1
-43 0.1
-44 0.1
-5 -0.62
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.4
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-69 0.15
-7 -0.62
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.19
-9 -0.19
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-3 5 7 28 cation
-3 6 7 27 cation
-6 15 16 17 18 19 20 rings
-6 21 22 23 24 25 26 rings
-6 29 30 31 32 33 34 rings
-6 35 37 38 39 40 41 rings
-6 4 8 9 10 11 12 rings
-6 5 7 24 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0158317500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-169.4814
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.226
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10771551 21 17988927726152432849
-10864689 126 18200311156032619152
-10917259 69 18410576223958696748
-11331860 1 18339363084583881929
-1200032 147 18259703424021846986
-12013929 29 18341612590098092935
-12522641 68 18130224960331559887
-12975358 362 18261943056130262437
-13008946 267 18338802208370755367
-13944108 23 18341613656004849814
-14664723 55 18335983185280410244
-15064981 113 17060349538962988542
-15198563 99 17483661674724429463
-15439362 3 18410858759196763318
-16728433 281 18263928920443815716
-19053607 189 18341039770499736411
-19304152 47 18264498445828721435
-19304671 126 17917721162397745677
-19309040 13 18272645723958500703
-20691028 202 18269550543307999163
-23522609 53 17533495897344910596
-23569914 152 17702121183789295958
-23569914 2 16483844909532249744
-393628 194 18337669836428798037
-4366758 26 18263649622372420084
-437795 171 18189890916901403829
-4516262 110 18409158893287853703
-5951187 136 18129103329611380391
-59584819 99 17692538811358488409
-6036956 94 18200036115297090121
-6176135 31 18337101281405463065
-6673363 416 18198904906894513287
-9896288 288 17754737461996394722
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.23
-30.46
-9.12
-1.49
-11.58
-1.15
-1.08
--62.73
--1.69
-6.3
-0.04
--3.04
--0.36
--5.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1793.13
-
-> <PUBCHEM_SHAPE_VOLUME>
-430.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999774.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999774.sdf
deleted file mode 100644
index bed5f4e0816838b1edd139526c82041f4b2fff4e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999774.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-49830891
-  -OEChem-10052120443D
-
- 40 42  0     1  0  0  0  0  0999 V2000
-    1.8453   -2.7345    0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4501   -1.6190    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6934   -0.4644   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8019    1.6893    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6109    0.0591   -0.4576 N   0  0  3  0  0  0  0  0  0  0  0  0
-    6.0572    1.4148    1.9265 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4742    0.9807   -0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7138    1.9319   -0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8243    0.7876   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.7807   -0.0869   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5318    0.3998    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3032   -0.0619   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0731    0.5761    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2538   -0.1173   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7740   -1.3833   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5959   -1.5386    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4262   -0.4265    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8625    0.8239   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1360   -2.9002    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8989   -0.5565    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7131    0.6821    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0672    1.8210   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1694    0.7229    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7562    1.8402   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0866   -1.1144   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4238    0.2855   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6766   -0.4672    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1530    1.2350    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0787    0.8093   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0224   -0.9699   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9627    0.8140    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1598   -0.4723    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0119    2.3962    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9333    1.2982    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8219   -3.2246   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4014   -3.7027    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6507   -2.8891    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3133    2.8354   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5745    2.7695   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6714   -0.4758   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830891
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-6
-8
-9
-12
-2
-10
-7
-5
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.18
-11 0.37
-12 0.37
-13 0.27
-14 0.41
-15 0.18
-16 -0.14
-17 0.09
-18 0.41
-19 0.14
-2 -0.57
-20 0.47
-21 0.03
-22 -0.05
-23 0.71
-3 -0.65
-33 0.36
-34 0.36
-38 0.4
-39 0.15
-4 -0.57
-40 0.5
-5 -0.84
-6 -0.99
-7 -0.62
-8 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 8 donor
-3 3 4 23 anion
-3 7 8 18 cation
-5 5 9 10 11 12 rings
-6 7 14 15 16 17 18 rings
-6 8 17 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BEB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113904887485340960
-10319926 262 18339630236176041610
-10411042 1 17616539892176000867
-10906281 52 18114764679776543037
-11646440 116 18270976712261889905
-12035758 1 18338806705518194441
-12236239 1 17240766202703969964
-12390115 104 18198074590088384073
-12403259 118 17385721353054815252
-12403259 415 18202010958069627630
-12403814 3 17095241432352845751
-12616971 3 16877662391894037502
-12633257 1 16298387976719258730
-12838862 33 18335968819442856261
-13140716 1 18118688952618704361
-13402501 40 18201714089740783232
-13533116 47 18341333276281722862
-13914758 101 15719940355280427589
-14739800 52 18200301135572880296
-14790565 3 18335153024005512669
-15196674 1 18335987446409901415
-15536298 74 18338240340754789375
-1601671 61 18260834782394149405
-173720 79 17894627058843729650
-17980427 23 18263638640731024292
-1813 80 16153702073922139590
-20645477 70 16988575559122331054
-21033648 29 17845356912839202832
-21150785 3 16343694440069078741
-21267235 1 18337122254321703911
-21859007 373 17098038439135273213
-22149856 69 18192174658665554321
-22182313 1 17750791039173184390
-22224240 67 18410856556146786281
-23352939 185 14261351357971098930
-23402539 116 18410289254748071911
-23536379 177 16271932575471241981
-23559900 14 18340783576381239382
-2916195 48 18130783469040044928
-335352 9 18335707143236453172
-34797466 226 17060062557426565381
-34934 24 18410855443439175975
-350125 39 18118125771037982838
-3545911 37 18335146353614736102
-3680242 22 18334860485319310328
-4072396 5 18040431088416638262
-4340502 62 18411419488540504078
-465052 167 14201113497374340216
-474229 33 18335140895112255319
-495365 180 17775562023378889398
-5104073 3 18190468164731504793
-5385378 56 18264496095958974571
-5486654 2 18409455777969061205
-59755656 215 18337399245115512470
-9981440 41 18187649085353072915
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.67
-13.09
-2.31
-1.06
-3.06
-1.53
-0.02
--6.67
--2.7
--1.05
--0.38
-1.84
--0.23
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-941.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999811.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999811.sdf
deleted file mode 100644
index 1a870114df51a8e76ef83009b8d9f5a47351f64c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999811.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-4121107
-  -OEChem-10052120443D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    5.9911    2.3893   -0.0019 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6131    2.5888    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9158   -0.8453   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6696   -1.7646    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9805    0.1892   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4048    1.8977   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7716    0.9235   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3273    0.3168   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5714   -0.2136   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2871   -0.2935    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4201    0.5550   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8155   -0.0193    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5538   -1.6733    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0229   -1.4196    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8622   -2.2118    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9403    0.2868    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9253    1.2622    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2638   -1.0615   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2667    0.8803    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7735   -0.5399   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6068   -0.4724   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6053   -1.4434   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5170    0.6688    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7649   -2.4166    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0122   -1.8622    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9757   -3.2952    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8901    1.2022   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5066   -1.8402   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0486    1.6361    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8644   -2.4987   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2881    1.7503    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2261    1.3266   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4346    3.1093    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4714   -0.0471   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 23  2  3  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 29  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4121107
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-26
-30
-17
-27
-32
-10
-16
-25
-28
-4
-15
-33
-18
-3
-22
-5
-21
-7
-2
-24
-23
-12
-8
-11
-29
-20
-6
-9
-19
-14
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 0.44
-10 0.12
-11 0.29
-12 0.29
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.09
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.69
-21 0.08
-22 -0.15
-23 0.3
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.06
-32 0.37
-33 0.45
-34 0.45
-4 -0.57
-5 -0.55
-6 -0.51
-7 -0.51
-8 -0.37
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-5 1 6 7 11 12 rings
-6 10 11 12 13 14 15 rings
-6 16 17 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-003EE21300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.3258
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.989
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18130790070858270891
-10411042 1 18050285870337020818
-10595046 47 18411699868047301281
-10835480 77 18337386046549012981
-10968037 39 18410291428908696263
-11315181 36 18343303670217560313
-11524674 6 16200430291394492111
-11719270 70 18060135406028214614
-11991303 11 17203324567481877119
-12107183 9 17618222801947600147
-12166972 35 18408326587753863892
-12236239 1 18343021077404581863
-12516196 113 18411136935332024597
-13073987 5 18410012109166804689
-13167372 99 18341051813846938456
-13533116 47 17095796617147976986
-13785724 45 17692533317493636958
-14251732 16 18409730681450493487
-14251764 18 18410573989462255703
-14461889 52 18334856177562032354
-14933364 13 18411420604926149765
-15183329 4 18411420591946101360
-15419008 145 18189321404517398840
-15716309 27 18272369772267274031
-16993427 108 16737465657898790346
-17844677 252 18411424977224060037
-19427546 62 18335703905812631058
-20157964 124 18411702089109869594
-20281389 69 18334575728665753773
-21315763 129 18338235968441145724
-21315763 28 18410572864228504802
-220451 1 16845850187586919815
-23081809 10 17989484113189258287
-23522609 53 17844553126320465713
-23536379 177 18411136909440674371
-23559900 14 18338791330158000505
-23569943 247 17170667779404950114
-3004659 81 18409167684658711434
-335352 9 18410299108637386366
-34797466 226 17918283060036687060
-4073 2 18041565840198837706
-4325135 7 18412826906173205479
-5104073 3 18261396611271273777
-9996256 80 18411417297954078879
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-434.67
-22.99
-2.22
-0.59
-12.81
-0.54
-0
-1.92
-0
--2.16
-0
--0.04
-0
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-931.731
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999918.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999918.sdf
deleted file mode 100644
index 0236101a7fbf950f34ba168fbc54f01aab78aba5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999918.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-49830790
-  -OEChem-10052120443D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    5.3055   -1.8252   -0.6942 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7307    0.4353    0.0770 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5386    0.5242    2.0477 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8501   -0.8646    1.8376 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7457   -2.3509    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0703    3.4472   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7320   -3.4367   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1623    0.6500   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0740    1.3181   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3227    1.4231   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3066    0.5780   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4705   -0.7516   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8183   -1.0021   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0486    2.7032   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2627    2.8180   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0027    0.2034    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8029    0.2364   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1945   -0.5129    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9947   -0.4797   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6906   -0.8544   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4936   -2.2587    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7189   -1.5284   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9656    3.2829   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1409    3.4474    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2729    0.5203   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3671   -0.7379   -2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7206   -3.4402   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1868   -4.3437   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830790
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-11
-7
-14
-9
-12
-16
-5
-8
-13
-4
-10
-1
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 0.04
-12 -0.15
-13 -0.05
-14 0.16
-15 0.16
-16 0.19
-17 -0.15
-18 0.19
-19 -0.15
-2 -0.08
-20 0.11
-21 0.71
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.37
-3 -0.19
-4 -0.19
-5 -0.57
-6 -0.62
-7 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-5 2 8 10 12 13 rings
-6 11 16 17 18 19 20 rings
-6 6 8 9 10 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.7298
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.585
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17916575428395148908
-10616163 171 18338239250023143166
-11582403 64 15969543680831164600
-11796584 16 18053106121434825614
-12236239 1 17532385170761205748
-12363563 72 18339081600568213847
-12500047 106 18122906417636231444
-12553582 1 18337117864295571091
-12714826 92 18059586741214452388
-12788726 201 18261967300819169323
-13140716 1 18341053003700572521
-14787075 74 17971190572197842132
-14863182 85 16605484078397051135
-15042514 8 18338244769403862221
-15885798 251 18339083799934224155
-16752209 62 18188760644559155837
-16945 1 18338519612481972301
-17804303 29 18343023272301753153
-18186145 218 12035725384088065668
-19049666 15 17486213310098191340
-19784866 135 18411423877622742155
-20291156 8 18335422421560008167
-20600515 1 18339063922362030385
-20645477 70 17834111227921740183
-20871998 22 18268431411504977349
-20905425 154 18269843003740960823
-21452121 199 18265893742683547373
-21634736 98 18113626711196227972
-22112679 90 17822574880897062940
-23184049 29 18337668719505003389
-23366157 5 17899701447041082509
-23557571 272 18129664089104593068
-23559900 14 18341612552176889644
-23598288 3 17970653834081733893
-3004659 81 18113336435641890295
-314173 41 18192437596004784615
-463206 1 18189051052694030307
-5104073 3 18201435836242148210
-568465 68 17346883321217157822
-5902787 121 18337954592427816541
-602551 16 18340205177076921906
-7364860 26 17837215140245547365
-77492 1 17532101501040414980
-7970288 3 18337957903885499423
-81228 2 18342459197362741089
-9709674 26 18127699218823239982
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.58
-8.75
-3.33
-1.22
-5.52
-0.06
--0.28
-6.99
-0.26
--4.47
-0.16
-1.58
-0.01
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-892.313
-
-> <PUBCHEM_SHAPE_VOLUME>
-229.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL1999931.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL1999931.sdf
deleted file mode 100644
index f39483dab56a67870529c5e44bae46edcae40b09..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL1999931.sdf
+++ /dev/null
@@ -1,426 +0,0 @@
-25164676
-  -OEChem-10062121553D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    5.5829   -0.2718    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7686   -0.6781   -0.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0640   -3.6807    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8026   -2.5590    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2382   -0.2635    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2635   -2.4472    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2804   -1.6871   -0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5814   -2.1000    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7224   -3.4741    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7951   -2.4290   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3013   -1.5585   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8973   -1.5995    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1130   -1.8954   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6251   -3.8054    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6429   -4.3595    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6287    0.3267   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4135   -0.7637   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0927    1.3556   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1198    1.0467    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4945    2.6152   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5196    0.3197    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5665    1.7961    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5487    1.9974    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9233    3.5658    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9504    3.2569    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7126    2.4036   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4646    2.5740    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7569    3.7889   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5090    3.9593    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6551    4.5667   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1871   -0.4842   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4789   -4.4798    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7772   -5.4282    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4905   -0.1833   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0888    0.8040   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8197   -0.0440   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5397   -4.5623    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4430    0.3408   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5988    0.0716    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6919    2.8680   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3493    1.7574    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4571    4.5463    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2843    3.9972    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5801    1.8158   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5660    2.1482    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6488    4.2620   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6544    4.5664    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6901    5.6454   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 31  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164676
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-90
-82
-63
-70
-37
-84
-33
-30
-111
-79
-68
-86
-60
-123
-42
-56
-92
-75
-115
-66
-71
-72
-83
-77
-85
-97
-21
-65
-93
-43
-127
-55
-35
-25
-104
-94
-98
-113
-7
-81
-130
-44
-67
-47
-99
-59
-96
-54
-61
-129
-28
-109
-89
-24
-31
-135
-57
-103
-74
-29
-64
-50
-101
-100
-128
-107
-116
-45
-12
-105
-73
-132
-69
-26
-112
-27
-32
-38
-108
-13
-117
-134
-122
-41
-51
-80
-3
-62
-18
-121
-14
-91
-58
-119
-125
-120
-2
-22
-87
-39
-19
-102
-114
-131
-5
-48
-106
-46
-53
-36
-76
-16
-8
-110
-49
-95
-40
-52
-4
-133
-34
-124
-118
-88
-10
-11
-23
-126
-15
-20
-17
-6
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-10 0.05
-11 -0.15
-12 0.35
-13 0.17
-14 -0.15
-15 -0.15
-16 0.4
-17 -0.3
-18 -0.14
-19 -0.15
-2 0.31
-20 -0.15
-21 0.54
-22 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 0.15
-32 0.15
-33 0.15
-36 0.15
-37 0.27
-38 0.37
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.49
-6 -0.23
-7 -0.42
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 3 donor
-1 5 donor
-5 2 6 7 13 17 rings
-5 3 4 8 9 12 rings
-6 18 19 20 23 24 25 rings
-6 22 26 27 28 29 30 rings
-6 8 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-017FFB8400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.6844
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18411989069692185777
-10439779 11 18122332747782725040
-10917259 69 18338239375680046684
-11059048 146 18339639056968670344
-11070050 100 16950565419863168002
-11101153 10 18413100668253718415
-11479125 193 18410300232795588729
-11828042 163 18341061740255110980
-11973864 155 17975439093169695604
-1200032 147 18114186363174071776
-12107183 9 18117255130471294026
-12925494 130 18409443709269312201
-12975358 362 16983520967058676617
-13398642 44 18187940498815677413
-13590594 115 17401766320012103931
-13885169 86 18340772555236733417
-13944108 23 18339646629602428060
-14251764 75 18411421713138455941
-14347329 18 18339917229178659176
-14429114 114 18339919445292235969
-14664723 55 18043256940891178924
-14790565 3 18410855485903246853
-14849402 71 18265052440400510690
-15081414 286 17979632338639033799
-15082195 135 18268124561967035879
-15142526 21 18260830367558633723
-15274700 147 15804702062811765484
-15320295 198 17756990009139235557
-15320467 1 18410290285514498508
-15351339 4 18341604975190201457
-16067689 134 18197230156468389588
-16112460 7 18269840813275686001
-16708801 149 18266720528161973888
-16728433 281 17902242431820644860
-16760501 71 18338238159496556057
-16992779 147 18267034859986321113
-1768 23 17559690438694515609
-19302320 297 18266179426722732443
-20691028 202 18271523075468605161
-22122407 14 18410016537109379579
-245318 6 18187376461976905165
-24771293 8 18127384806365542954
-4173938 77 18268161859078009557
-437795 171 18262228933132505757
-437795 96 17753604647102340077
-5104073 3 18114179696958132467
-5223283 242 17627539067250077742
-53794403 172 18339084795854791110
-550186 72 18050002500451304407
-57724786 102 18340202982127392959
-5951187 136 18200605695940947070
-6058803 2 18269251539937998527
-7970288 3 8323076514521845084
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.63
-17.13
-7.35
-0.96
-8.55
-0.6
-0.06
-22.9
--1.3
--5.59
--0.88
-1.21
-0.38
--2.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1299.427
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000029.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000029.sdf
deleted file mode 100644
index 2f0f25b6ea0f1a5537bc1fae72f4d9e6f43ab71d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000029.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-49830443
-  -OEChem-10062121553D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -1.7016   -1.5932    0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0394   -2.8668    0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3516   -2.8578    0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6433    0.0625   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5573    0.9580   -1.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6670    1.7480   -2.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6262   -0.7593    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4202   -1.5892    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6930    0.6563    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7975   -1.2062    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0821   -1.2738    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5014    0.1026   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1495   -0.2575   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5453    1.1523    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4444   -0.4883   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7649   -1.7841    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7859   -0.6258   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9113    1.5338   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1148   -1.4358    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2528    0.9801   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6157    2.5257    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3104    0.2429    3.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9818    2.9073    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3853    0.6243   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8373   -1.2768   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8340    3.4033    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0363    1.2233   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4882   -0.6780   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0877    0.5721   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6051   -2.1999    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1057   -0.6339    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4070    0.1831   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4818   -2.5191    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0310    1.1659   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8675   -1.8829    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5028    2.9302    3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5567   -0.1298   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2340    0.7995    4.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1372   -0.4653    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6276   -0.3080    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1528    3.5903   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3525    1.1435    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3843   -2.2547   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8892    4.4727    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5024    2.1969   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5299   -1.1857   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6686    1.7376   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2068    2.3792   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5946    1.0383   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  8  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 47  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830443
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-54
-37
-50
-10
-55
-29
-39
-49
-46
-56
-3
-16
-48
-21
-43
-51
-38
-35
-30
-36
-44
-52
-23
-57
-14
-41
-28
-4
-40
-53
-11
-47
-33
-18
-2
-34
-27
-25
-13
-20
-12
-5
-42
-24
-45
-17
-31
-8
-32
-15
-26
-22
-19
-9
-7
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 0.31
-10 0.05
-11 0.4
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.23
-20 0.37
-21 -0.15
-22 0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.42
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-4 0.3
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.71
-6 -0.88
-7 -0.2
-8 0.17
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 donor
-1 6 donor
-3 5 6 20 cation
-5 1 2 3 7 8 rings
-5 4 5 12 15 20 rings
-6 10 12 13 15 16 19 rings
-6 17 24 25 27 28 29 rings
-6 9 14 18 21 23 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.3412
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 13984923105731619296
-11961588 58 16951108656765993543
-12293681 160 18411980260607818667
-12741549 16 14641554696713344425
-12788726 201 18271529680484585185
-13149001 5 18056749060649068367
-13544653 18 13758353405789070023
-13583140 156 16805620156532527288
-13782708 43 15985116180558994454
-13911987 19 18410860983757291839
-14251757 17 17895473738726891189
-14713325 29 17169566309603836531
-14739800 52 14925042905142121717
-14955137 171 17273996786039275427
-15420108 30 16748723440641027536
-15775530 1 17763736998712266683
-16752209 62 18271243833336467338
-17349148 13 18338233756965485398
-17357779 13 17703793634388022874
-17492 54 18407757032366925613
-1813 80 16702011006967974197
-19319366 153 18121496844330601483
-20715895 44 17896591804618297109
-20775438 99 17049887879109525207
-21033648 29 14779555543138493076
-21304303 64 18260277343337845517
-2132832 1 18046892789425548338
-22182313 1 18052807333043641635
-22907989 373 18341627996451933552
-23559900 14 18335135354810789242
-2838139 119 17385714790365398863
-3493558 16 17894908469437967295
-4017518 198 15979164764652752232
-465052 167 10807639152010036407
-5081480 168 17987795345371346585
-6786 2 12562848528924070387
-6913067 236 16988837259806080662
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-566.92
-10.66
-2.98
-2.61
-3.62
-1.81
--0.25
--1.95
--9.02
--1.37
-1.29
--0.01
-0.79
--1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1275.91
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000071.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000071.sdf
deleted file mode 100644
index 773748da72fad400c36b982c56e7edd4ae44f7c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000071.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-49830289
-  -OEChem-10052120443D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-   -4.2691    2.4778    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1860    1.5628   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1183   -1.6952    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1076    2.1965   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9076    0.5800    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5672   -0.1102    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9245   -1.3735    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1717    1.2193   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9311   -0.3442    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6383    2.9138   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4669   -1.7151   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9042   -2.3311    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1573    2.9707   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8648    2.3970    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2358   -1.7826    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0506   -1.9800   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3999    1.8213   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5884   -2.1150    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4030   -2.3124   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1719   -2.3799   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3171    3.5156    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2016    3.3614   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8527   -3.4085    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8566    0.8077   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4767    4.0093   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4886    2.4254   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0132   -2.1522    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6118    1.3463    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6105    2.9683    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7971   -1.5774    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4658   -1.9305   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1249    2.6280   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1874   -2.1665    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8577   -2.5180   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2252   -2.6381   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6948    2.1125    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830289
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-3
-6
-5
-9
-4
-10
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.68
-10 0.37
-11 0.05
-12 -0.3
-14 0.28
-15 -0.15
-16 -0.15
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.87
-20 -0.15
-23 0.15
-24 0.4
-27 0.27
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-4 -0.62
-5 -0.57
-7 -0.05
-8 0.41
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 donor
-1 3 cation
-1 3 donor
-3 2 4 8 cation
-3 4 5 17 cation
-5 3 6 7 9 12 rings
-6 11 15 16 18 19 20 rings
-6 4 5 6 8 9 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.0688
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.977
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 18339084907508278956
-10688039 33 17896322588026764495
-10871710 139 18121796168178973093
-10967382 1 18049441448556371000
-1100329 8 18192988210906765770
-11578080 2 17559934637053880922
-12035758 1 17766285275665282266
-12293681 4 18043816600546002467
-12422481 6 18196119710554420611
-13140716 1 18337944602845348904
-13965767 371 17697361496093297035
-14790565 3 17831031482408742740
-17138139 8 17768202996317666845
-19591789 44 17473543547343311630
-19930381 70 16896520390995699923
-20028762 73 17912068470541475983
-20261772 1 18339092514137999065
-20645477 70 17545591263262830029
-21041028 32 18192155012768009155
-21197605 99 18339373976952455457
-21236236 1 18410855503927557056
-2334 1 18337107990012380572
-238 59 17540788630858505021
-25147074 1 18259982670327028192
-2748010 2 18340200805027171894
-3060560 45 17688864237904630876
-6438718 38 18130782352559213439
-7226269 152 16895128400437893684
-77492 1 17701828914626488998
-7832392 63 18339080389255528514
-81228 2 18261943141549267728
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.8
-6.07
-4.48
-0.98
-0.95
-2.89
--0.07
-0.83
-0.6
--3.58
--0.16
--0.74
--0.42
--0.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-839.571
-
-> <PUBCHEM_SHAPE_VOLUME>
-208.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000078.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000078.sdf
deleted file mode 100644
index af62e95acb2afb1608e6bfa9d9d5d9097bf34eca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000078.sdf
+++ /dev/null
@@ -1,616 +0,0 @@
-49830413
-  -OEChem-10062121553D
-
- 79 85  0     0  0  0  0  0  0999 V2000
-    4.5398    2.7100    3.4241 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0769    4.3261    0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6183   -4.5805    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8861    0.1656    2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6277    2.2777   -1.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2107    1.3847    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6680   -0.2557   -3.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9108    0.4920    2.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6415    0.0401   -1.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6908   -2.1022    1.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9623   -0.6758   -3.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3480    3.4970   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7533    2.4176    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0270    4.1085   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5170    3.0876    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3171    1.3455   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0135    1.0118   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3384    0.7495   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5706    0.3507    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3228    0.0821   -3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7723   -0.1865    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8977   -1.3103    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0291   -0.1801   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7813    1.4183    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7581   -0.0126   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6985   -0.5137   -4.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5287   -1.1669    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1300    2.3462    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3222   -2.2611    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4158   -2.5479    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8129   -0.2992   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1960   -3.4987    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9957   -0.3826   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5651   -3.6421    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4220    3.1439    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0383   -0.7068   -2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3767   -0.9393    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8672   -1.2060    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7153   -0.3628    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6489   -5.1843   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1803    0.8809    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0351   -0.8258    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0097   -5.8101   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9653    1.6615    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8198   -0.0450   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2850    1.1985   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6254    4.2084   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1081    3.3022   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3876    1.4444    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1093    3.0403   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8345    3.4693    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4649    5.0766   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3269    2.4541    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8409    3.2953    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8033    1.5263   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3816    0.9875   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8245   -0.6466   -4.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4709   -1.2409   -4.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8325   -0.6495   -4.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1927   -0.1860    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5355    2.4147   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4810   -2.6849    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8849   -0.4272   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9852   -4.6021    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1152    3.9728    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2414   -2.9467    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9668   -1.0109   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1346   -1.0071    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1060   -2.2644    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4631   -4.4415   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1275   -5.9552   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9351    1.2543    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6755   -1.7914   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0649   -6.2930   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7969   -5.0515   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2212   -6.5552    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3256    2.6308    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0666   -0.4043   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8943    1.8072   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 32  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 37  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 25  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 66  1  0  0  0  0
- 11 31  2  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 49  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 55  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 56  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 57  1  0  0  0  0
- 25 33  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 35  2  0  0  0  0
- 28 61  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 34  2  0  0  0  0
- 30 62  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 42  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 44  1  0  0  0  0
- 41 72  1  0  0  0  0
- 42 45  2  0  0  0  0
- 42 73  1  0  0  0  0
- 43 74  1  0  0  0  0
- 43 75  1  0  0  0  0
- 43 76  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 77  1  0  0  0  0
- 45 46  1  0  0  0  0
- 45 78  1  0  0  0  0
- 46 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830413
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-264
-57
-201
-160
-144
-28
-147
-47
-56
-207
-267
-197
-68
-101
-194
-29
-170
-11
-158
-18
-270
-162
-163
-157
-84
-58
-226
-211
-206
-227
-261
-193
-83
-224
-256
-225
-258
-65
-172
-150
-108
-219
-230
-148
-24
-257
-266
-3
-159
-124
-70
-190
-187
-156
-253
-145
-45
-102
-247
-274
-36
-99
-82
-142
-249
-262
-221
-77
-14
-35
-204
-243
-61
-175
-4
-167
-220
-152
-195
-198
-239
-66
-203
-275
-118
-86
-182
-164
-5
-114
-232
-237
-189
-121
-37
-183
-109
-87
-33
-165
-80
-235
-141
-272
-41
-138
-9
-130
-192
-254
-202
-222
-96
-89
-149
-51
-205
-63
-245
-127
-173
-123
-231
-79
-174
-265
-30
-100
-210
-125
-97
-177
-151
-75
-133
-181
-13
-132
-60
-59
-88
-186
-126
-23
-43
-31
-273
-2
-236
-116
-184
-196
-21
-238
-244
-166
-214
-85
-95
-27
-103
-215
-271
-69
-153
-92
-54
-269
-260
-217
-106
-137
-67
-34
-263
-216
-49
-12
-48
-140
-136
-259
-74
-93
-218
-200
-209
-155
-6
-39
-268
-91
-223
-234
-113
-119
-169
-71
-16
-15
-255
-135
-120
-179
-10
-212
-25
-134
-26
-8
-40
-146
-53
-44
-171
-228
-90
-62
-38
-176
-19
-98
-129
-73
-131
-128
-81
-143
-191
-42
-233
-76
-52
-213
-107
-64
-199
-20
-17
-185
-251
-7
-105
-72
-180
-229
-139
-32
-111
-22
-78
-94
-168
-110
-112
-208
-248
-161
-50
-115
-46
-55
-154
-250
-117
-240
-122
-188
-178
-252
-242
-241
-104
-246
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-63
-1 -0.16
-10 -0.55
-11 -0.62
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.2
-2 -0.56
-20 0.1
-21 0.17
-22 0.05
-23 -0.15
-24 0.24
-25 0.36
-26 -0.15
-27 -0.15
-28 -0.18
-29 0.12
-3 -0.36
-30 -0.15
-31 0.72
-32 0.08
-33 -0.15
-34 -0.15
-35 -0.05
-36 0.16
-37 0.57
-38 0.2
-39 -0.14
-4 -0.57
-40 0.28
-41 -0.15
-42 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-5 -0.84
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 0.33
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.37
-67 0.15
-7 -0.6
-72 0.15
-73 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-1 9 acceptor
-3 6 8 24 cation
-4 7 9 11 31 cation
-5 1 6 24 28 35 rings
-5 6 8 19 21 24 rings
-6 16 17 18 20 23 26 rings
-6 2 5 12 13 14 15 rings
-6 22 27 29 30 32 34 rings
-6 39 41 42 44 45 46 rings
-6 9 11 25 31 33 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-160.1757
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.454
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11093857 51 18042711466774367422
-11513181 2 17974021557178873511
-11578080 2 18266744761364178030
-12107698 1 18059580131360380696
-12156800 1 17767421431658154471
-12422481 6 17385994079288125345
-13642711 20 18272081665333642009
-15297060 5 18045813158937231987
-15406563 42 18409730668560895737
-20587220 17 18122886674315436053
-20764821 26 17826495953861975244
-24941158 1 17982154644072367295
-27425 322 17703248251584370939
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-898.03
-11.76
-5.68
-4.56
-2.89
-5.05
--4
--7.84
-3.96
-2.07
-2.39
--2.31
--0.24
-3.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1967.782
-
-> <PUBCHEM_SHAPE_VOLUME>
-487.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000104.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000104.sdf
deleted file mode 100644
index bf88c499261d74271ad62fc5632849b1c47d17ec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000104.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830795
-  -OEChem-10062121553D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    4.6539   -0.1053   -0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5535   -0.2899    0.0019 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2602    0.2993   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2447    0.3286    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8187   -3.2435   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7497    3.3053   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5880   -3.7747    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9754    0.3757   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2936    1.1442    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0921    1.5422    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1186    0.5785    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6044   -1.8832    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3059    0.5704    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3041    0.5653   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9650    0.9546    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9632    0.9494   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4427    1.0270   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0566   -0.8553    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4734    2.8743   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2989   -1.4442    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9955   -2.4767    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7437    2.3904   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6299   -2.8324    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0545   -2.2033   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0563   -2.1990    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8067    0.4214    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8044    0.4128   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4574    1.1004    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4541    1.0914   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1279   -1.4126    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7336    3.6704   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5584   -2.1679   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5615   -2.1593    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9426   -3.5697    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7572    2.7726   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7947   -4.7681   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6070   -3.5177    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 20  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830795
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-23
-12
-7
-26
-21
-3
-22
-25
-2
-11
-16
-20
-10
-5
-24
-28
-4
-6
-13
-8
-17
-9
-15
-14
-18
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 1.2
-12 0.11
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.04
-18 -0.15
-19 0.16
-2 -0.08
-20 -0.05
-22 0.16
-23 0.71
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-35 0.15
-36 0.37
-37 0.37
-4 -0.65
-5 -0.57
-6 -0.62
-7 -0.8
-8 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-5 2 11 17 18 20 rings
-6 6 10 11 17 19 22 rings
-6 8 9 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.6289
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.68
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18334864948159628420
-10616163 171 18410857654920097951
-11056379 131 18411428288601770988
-11186622 123 18334849494509010706
-11796584 16 18268995285240351278
-12236239 1 17676774188592916517
-12363563 72 18194687196937346815
-12523318 42 18341038671051457480
-12553582 1 18192716872227096291
-12633257 1 16199594730580486951
-12643181 29 18194117413913088286
-12990986 174 18338797943611083515
-13140716 1 18270403922892009345
-13167823 11 18261395503655091744
-13583140 156 17917134053670099896
-13631057 29 18339645641654019406
-14251751 18 18412824668980982594
-14251764 30 17971487444738175131
-14420673 8 18124317108514618758
-14844126 61 18409728478348847787
-14866123 147 18412549799985583811
-15042514 8 18410015446984147649
-15230672 131 17832146022591258902
-15250474 111 18261385595203100122
-15352361 1 18338797939347829695
-15927050 60 18197212543571724183
-17492 89 18409450327639764118
-17844677 252 18341616993083831624
-1813 80 17095810915078176868
-19141452 34 18263364698557231372
-19958102 18 18262225613248132847
-21065198 57 18412542081407334096
-21065201 7 18340195319984722112
-23503958 8 18410291410858330546
-23557571 272 18201727236266397765
-23559900 14 18340477937085577792
-3004659 81 18041838540145561359
-335352 9 18410574024966661141
-4073 2 18340484474858589666
-4214541 1 18338516322769041060
-44062 13 18340770343038496958
-463206 1 18046907362033883715
-5104073 3 18202562861266944120
-559249 180 18189053092591375011
-56633871 153 18124604326037002443
-5924683 9 18411416206805564799
-59755656 215 18410851032702981023
-59755656 520 18196650701567345565
-602551 16 18411980265098107328
-633830 44 16805901593361200268
-6437827 68 18268148665244684678
-67856867 119 18188775084271386572
-7970288 3 18122625221864868327
-9709674 26 18271530792743555598
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-453.46
-12.31
-3.73
-0.97
-13.49
-2.55
-0
-7.45
-0.01
--5.2
-0
-0.97
--0.26
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-967.027
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000114.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000114.sdf
deleted file mode 100644
index 3f53755a600af64bfbaa273370e65e1b6487b882..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000114.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-49830456
-  -OEChem-10062121553D
-
- 30 31  0     0  0  0  0  0  0999 V2000
-    0.7751   -2.6593    0.2664 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9362   -0.8132    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1804    0.0381    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4946    0.1539    0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0324    2.1140   -0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3955    2.2927   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2632    0.1325    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4694    0.6583   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0232    0.7660   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5797   -0.3834    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3844    0.9521    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7308   -1.2022    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1088   -1.1586    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9737    0.2289   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1412    2.7846   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8547   -3.9044   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5872    1.3675    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5646    1.2216   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4650   -1.1139   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4876   -0.9670    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1133   -0.9706    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4503    0.4823    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8597   -1.9330    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1348    0.9266    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1199    0.7575   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0620    3.8632   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2958   -4.8377   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7309   -4.0981    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1716   -3.5708   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8132   -0.3959    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830456
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-28
-25
-43
-20
-12
-17
-36
-30
-33
-39
-32
-23
-19
-34
-24
-3
-18
-31
-40
-11
-6
-37
-16
-29
-2
-41
-4
-42
-27
-14
-8
-21
-35
-10
-9
-15
-7
-22
-5
-44
-13
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.28
-11 0.11
-12 0.05
-13 -0.3
-14 0.28
-15 0.47
-16 0.23
-2 -0.68
-21 0.4
-22 0.27
-23 0.15
-26 0.15
-3 -0.87
-30 0.4
-4 0.03
-5 -0.62
-6 -0.57
-8 0.37
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 16 hydrophobe
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 4 cation
-1 4 donor
-3 3 5 9 cation
-3 5 6 15 cation
-5 4 7 11 12 13 rings
-6 5 6 7 9 11 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-26.7951
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.976
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18050286964213829338
-10967382 1 18410011026930069514
-11471102 20 18408602586847283973
-116883 192 17834671591539548925
-12107183 9 17766570054162245345
-12346645 6 18409729603245183029
-12553582 1 18339630140605871678
-13140716 1 18266730454068544354
-13167823 11 18271523195822270967
-13836976 161 18334579082924254127
-13862211 1 18336827490399915322
-14251717 144 18410011048357277347
-14252887 29 18131356271548066943
-14863182 85 18410580552573821622
-15442244 35 18124599682818029049
-15477762 27 18410012108955678105
-16945 1 18338795590348527596
-193761 8 17833550481122569424
-20645477 70 18335136505803352307
-20871998 22 18196372524439040414
-21197605 99 18048607203343270723
-221490 88 18262807383769727051
-2255824 54 18409731806552836917
-22849339 104 16182721199723318215
-23530152 11 18194124246651440790
-23557571 272 17168139010656933701
-23558518 356 17181084956641480104
-2748010 2 18192441972649903050
-3060560 45 18410858784744196054
-33824 294 18408882953564014467
-3421961 26 18340204068659199235
-59682541 52 18123152825001173117
-6443956 14 18264210214482571773
-7364860 26 18411419513898740689
-8199 65 18409166606210528330
-8272917 22 18411705383191465199
-9709674 26 18335707113879076651
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-307.33
-7.9
-3.54
-0.63
-16.34
-1.85
-0
-2.17
-0.12
--3.62
--0.46
--0.07
-0.11
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-629.946
-
-> <PUBCHEM_SHAPE_VOLUME>
-180.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000271.sdf
deleted file mode 100644
index f7c7bcbf7bef9bb6512ea67308148553b2c38e27..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000271.sdf
+++ /dev/null
@@ -1,420 +0,0 @@
-22607336
-  -OEChem-10052120443D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-    1.3144    0.0735   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6258    0.1144   -2.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8317   -0.8958   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1370   -1.9923    0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0792    2.6996    0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7351    0.0242   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.9937    0.9132   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4828    0.8784   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6394   -0.7493   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2576    0.1539    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6288   -0.0502    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0545   -0.3442   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1187    0.6894    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8109   -0.1576   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5357   -0.0683    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2763    0.6360    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6882    0.6605   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8664   -1.5673    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0786   -0.0152    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0836    0.2379   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5385   -1.4646    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7967   -0.7520    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2224   -1.0461   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6989   -2.2697    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0649    2.0328    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5935   -1.2500    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2230    1.9819    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6804    1.5269   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7649   -0.7404    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8474    1.6564    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1428    1.5091   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4394    1.6951   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5722    1.2934    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7411   -1.3770   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4885   -1.4355   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5538   -0.4598   -3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7933    0.7015   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0152    0.3304    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7797   -0.1889   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7133    1.7082   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0362   -1.0598   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6236   -1.9716    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6811   -3.3230    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0854   -0.9115    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8435   -1.4331   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9333    2.6767    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5029   -1.7965    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1018    2.5644    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8286   -0.9964   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2397    1.8877   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7623    1.4475   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5043    2.2806    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 36  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 49  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 25  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 23  2  0  0  0  0
- 12 39  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 25  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22607336
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-24
-71
-121
-119
-17
-87
-47
-16
-7
-54
-65
-69
-42
-12
-73
-38
-80
-105
-20
-8
-25
-85
-70
-49
-60
-67
-99
-112
-55
-83
-93
-118
-64
-117
-74
-79
-98
-35
-97
-57
-52
-72
-62
-76
-94
-88
-28
-13
-53
-111
-116
-63
-113
-31
-14
-27
-37
-46
-101
-36
-104
-77
-43
-2
-102
-41
-106
-107
-1
-58
-29
-11
-120
-21
-10
-61
-75
-81
-108
-40
-51
-91
-66
-15
-50
-6
-95
-56
-115
-59
-34
-26
-48
-4
-86
-92
-90
-18
-33
-19
-32
-39
-45
-9
-89
-84
-114
-100
-110
-44
-22
-5
-82
-103
-109
-30
-68
-96
-78
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-10 -0.14
-11 -0.15
-12 -0.15
-13 0.08
-17 -0.15
-18 0.29
-19 -0.15
-2 -0.99
-20 -0.33
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 -0.15
-27 0.16
-28 0.18
-3 0.3
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.27
-5 -0.62
-7 0.14
-8 0.28
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 3 4 14 18 20 rings
-6 10 11 12 22 23 26 rings
-6 14 15 17 18 21 24 rings
-6 5 13 16 19 25 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0158F5E800000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.6401
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17846493756275008512
-10299344 5 17603584131789989490
-10369192 42 10737280256129027219
-106641 1 13254794659732022869
-11135926 11 18409162187195914407
-11315181 36 18272656770603504689
-11386260 185 14779553430505603958
-11646440 116 16630526229193408864
-11719270 70 18342740715521292134
-12082328 90 16226052197649451851
-12166972 35 17748829635722060532
-12202916 173 18272933829921864151
-12516196 113 17989210360622086529
-12643181 29 18410291420039368643
-12838862 33 18059280003287715839
-13073987 5 16414929539005172080
-13177829 20 14476961202884318399
-13885169 127 18410009914644465513
-13914758 101 17022618650435862044
-14068700 675 18260832604756774284
-14150022 121 16773805757624014825
-14294032 229 17677889024880725029
-14461889 52 17917712383880191966
-14849402 71 12966834776236658090
-15119646 104 17385718071926232114
-15131766 46 17681563855102815228
-15183329 4 14056996118569809228
-15188451 53 18334294258743399352
-15230672 131 18114174251065915827
-15419008 91 18339622512781455256
-15461852 350 18187931642888141756
-15706992 2 14201667630509236359
-21623969 137 17203335498468725348
-21792934 111 17989200451758372016
-21792961 116 18261110773768319705
-22224240 67 15913608371924919524
-23559900 14 18268425905889933569
-23576562 1 13118581704253244795
-249057 25 18041574572104909204
-249057 3 15430040976080198394
-3004659 81 18186518838538172049
-335352 9 18409443688453722445
-3383291 50 18271811250103998595
-3633792 109 16877666777662503116
-4098825 35 16950554450727338975
-5085150 59 18410293626930469954
-5104073 3 17416698951270059714
-5283156 175 18187082845459418296
-5758199 1 12895355499354718780
-58902169 19 17167868590251232039
-59682541 35 17703784843407489586
-59682541 52 14851601073520433482
-5969126 39 18202279178524808765
-6126387 218 16845574189358156105
-6138700 20 18410012152554425123
-6698420 124 14418141695013375693
-6703917 75 8358259284551062929
-9689198 14 10087642615361263500
-9953998 17 15697997453206513103
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.43
-28.57
-1.96
-1.3
-16.88
-0.21
--0.55
--11.7
-0.75
--2.96
-0.45
-2.68
--0.07
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1199.978
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000335.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000335.sdf
deleted file mode 100644
index 82b47615608a26657c0b8339697f4385137cbd75..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000335.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-49830354
-  -OEChem-10062121553D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    6.3606   -1.7908    1.1212 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3021    0.1868    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3757   -0.6864   -0.8468 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6608   -0.3836   -0.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5035    0.5036    0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1393    2.2473   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8066    2.0079   -0.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1336   -0.8226    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7221   -0.7883   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1084    0.1982    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3668   -0.2157    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8246   -0.3168    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2535   -1.2260   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0098   -0.7209   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6778   -1.9511    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3430    0.0506   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5101    0.5740    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9561   -0.0610   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4588   -0.2831    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8877   -1.1924   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0307    1.4830   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0660   -0.2669   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4002    0.7797    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1232    0.4622    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5164   -0.1786   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4380   -0.2473   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8674    0.9220    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2948    1.7163   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1749    0.0291    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9399   -1.5953   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1773   -2.8680    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1701    0.0956    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5366   -1.5361   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9316   -0.6753   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5139    1.1867    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3165    0.6505    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6402   -1.0215   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6206   -0.7599   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2129   -0.8921   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0383    0.7628   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2141   -0.5924   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3333    1.6902    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5090    0.0353    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8234    1.3195    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1702    2.3499   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8025    2.9423   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9440    1.4902   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 28  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 46  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 21  2  0  0  0  0
- 12 19  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830354
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-21
-7
-30
-13
-10
-17
-32
-18
-16
-3
-8
-27
-15
-31
-2
-11
-29
-19
-25
-20
-4
-5
-22
-9
-28
-6
-26
-23
-12
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-11 0.3
-12 -0.15
-13 -0.15
-14 0.12
-15 -0.11
-16 -0.14
-17 -0.14
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.41
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.14
-26 0.69
-27 0.14
-28 0.47
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.37
-4 -0.55
-45 0.15
-46 0.4
-47 0.4
-5 -0.57
-6 -0.62
-7 -0.9
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 7 cation
-1 7 donor
-3 5 6 28 cation
-5 1 8 10 11 15 rings
-6 16 17 18 22 23 24 rings
-6 5 6 10 11 21 28 rings
-6 9 12 13 14 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.0814
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16081372985519752028
-10162869 55 18335974359127709647
-10299344 5 18201998824612962643
-10411042 1 17900531287169768778
-10906281 52 17988938768286112939
-11135609 127 16773507889722531240
-11315181 36 18341893005526325047
-11524674 6 16370449956225057091
-11646440 116 16443068291827638613
-11719270 70 17346597439493907702
-12089408 11 18060698382109531251
-12166972 35 8502367837061384279
-12236239 1 18272367594866547966
-125118 31 18410857620950944537
-13383665 225 17202789023789072009
-13533116 47 17894910681525998642
-14170010 4 17530684308035345702
-14251764 18 18131348609801002075
-14294032 229 17704070664306190645
-14849402 71 18338801216529572657
-15131766 46 18118399790215693188
-15183329 4 17561368387405490433
-15301273 46 16298099874106824215
-15419008 47 16805316695766357453
-15419008 91 16153696653098166199
-15461852 350 17060335254360476879
-1577012 14 18273213114264163431
-15840311 113 18343301492511327236
-15849732 13 16950282897399960067
-16120349 18 18334570265372219580
-16989713 51 16557892577078242287
-17093844 174 17022619772440002375
-20157964 124 18334575733604266890
-20771845 171 18060145328051209942
-21033648 29 17241609593074738624
-21150785 3 16128658565556991701
-21267235 1 14707216487457389375
-21792934 111 17095242510748502309
-22224240 67 17676486155206257643
-22956985 138 12759080852004808432
-23081809 10 18202557384788320567
-23576562 1 17344901038964929877
-255183 451 17913780423421741574
-3092352 35 18273493481176826207
-3383291 50 15357705193238067313
-397830 11 17386581283000858753
-4073 2 17822295742282393530
-4325135 7 18342457040877364213
-4340502 62 17676487250892390514
-445580 37 16343712015037869825
-45377200 153 12247379230317859173
-5758199 1 17989488507226125903
-59520757 100 16343129350899912646
-59682541 35 15936411173633186812
-59755656 215 15123795071731777684
-68570916 9 18115031938865327535
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.3
-28.42
-1.63
-1.36
-33.29
-0.42
-0.01
-8.26
--3.2
--4
-0.14
-1.42
--0.14
--2.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1201.453
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000345.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000345.sdf
deleted file mode 100644
index 6602f195c2d8dd4672e315b055b922a6651025cd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000345.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-2858816
-  -OEChem-10062121553D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -2.0052    3.0750   -1.0114 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0282   -1.6961    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3360    0.2700   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3430   -0.4866   -0.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2132    0.6475    1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7575   -1.1298   -2.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6383   -0.3313   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5308    0.3797    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5292    0.1144    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8577   -0.7392   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0100   -0.3999   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6988    0.7122    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1451    0.0733   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9341    0.3129    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2714    0.5741    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8309    0.6318    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3460   -0.8077   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9730   -0.5182    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9162    1.5613   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3424   -0.6243    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9988    0.3625   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2858    1.4553   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3858   -0.5913   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1151   -2.8455    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0672   -0.9662   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9020   -1.2936   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6503    1.2653    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8406    0.5667    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5517    1.1528    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6545   -1.7558   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3233   -0.9303   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1038   -0.0482   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4705   -1.2920    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8030    2.2216   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6177    1.0398   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6248   -2.6007   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6950   -3.6100    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1172   -3.2444    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 23  3  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  2  3  0  0  0
- 13 23  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 34  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2858816
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-7
-8
-3
-4
-9
-2
-10
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 -0.15
-11 -0.14
-12 -0.15
-13 0.11
-14 -0.15
-15 0.03
-16 -0.18
-17 0.14
-18 -0.15
-19 0.11
-2 -0.36
-20 0.08
-21 0.08
-22 -0.15
-23 0.49
-24 0.28
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-33 0.15
-34 0.15
-35 0.45
-4 0.03
-5 -0.57
-6 -0.56
-7 -0.15
-8 0.23
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 acceptor
-3 4 5 9 cation
-5 4 5 7 8 9 rings
-6 15 18 19 20 21 22 rings
-6 7 8 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002B9F4000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.265
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18272076233043875656
-11059845 2 17032154543618543896
-11089746 13 16588031212506998956
-11315181 36 17530972379617859021
-11524674 6 17489587870461734311
-12107183 9 16812619437249777760
-12166972 35 16660370311122393237
-12236239 1 16370725916046890961
-12403259 415 17988351590501452360
-12516196 113 14851609881659704484
-12596602 18 17821729455487327788
-12616971 3 15482669087575533520
-13288520 33 18187087265281459145
-13583140 156 18340759373364657018
-13782708 43 18343303639615128238
-1420 363 18202004326218051656
-14849402 71 13901605477780857434
-14955137 171 18272370901522276816
-15183329 4 15213013873152317763
-15419008 47 18342173358620572216
-17349148 13 17095529499877489019
-17844677 252 18408327679229243760
-18222031 100 17386004005215879164
-18681886 176 18040720303114476376
-18927931 339 18260550035216770499
-19489759 90 18186520986327645257
-200 152 15140957348613818484
-21033648 144 16342834643377317024
-21033648 29 17845636076327358392
-21033650 10 17534362054266474972
-21267235 1 18113625612285792241
-21623969 137 17418099823093234806
-21641784 216 12540980617307107430
-21792961 116 18059581244595258310
-220451 1 17894911797858279896
-22224240 67 17346601889739122855
-2297311 6 18334861601694373737
-2303208 19 18201727245267353710
-23081809 10 16732980912665138240
-23402539 116 18040713684495818747
-23557571 272 18339085878593271021
-23559900 14 18187363268074670121
-23569943 247 14978578096143931550
-29717793 49 16588024589757151258
-335352 9 17060338523073175708
-34797466 226 18334024890878777724
-3545911 37 17632855326782689868
-397830 11 18128248077104754298
-4325135 7 15574715781779440638
-5104073 3 17987805094440927634
-59755656 215 18341896255914774046
-67856867 119 17676496102171232212
-7495541 125 18343023319842000624
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-473.17
-16.74
-2.02
-1.36
-13.47
-0.46
--0.25
--4.91
-1.01
--4.14
--0.35
-0.77
--0.13
-1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1024.464
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000354.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000354.sdf
deleted file mode 100644
index 3dcf43698f242d2554a10b779be453b3c6eeb243..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000354.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-135444250
-  -OEChem-10062121553D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    0.2121    0.7195    0.0066 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2501    1.1400   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0280    0.3407    2.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2284   -2.9636   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2241   -0.8662   -0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8065    1.4070    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6045   -0.8445   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1054   -0.9713   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3276   -1.5399   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2160   -0.5794    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2178   -0.4432   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4407    0.0872    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1612   -1.7466   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0540    0.4884   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9334    0.4664    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4426    0.2231   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1535    0.9991    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8303    0.8832   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8115    0.7103    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1650    0.4784   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1463    0.3059    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8232    0.1900    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8089    1.5154   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4115   -2.6218   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7394   -0.8923    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7530   -0.6435   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8598    0.5047   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1718   -1.2268   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3263    1.1062   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2929    0.7980    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6919    0.3881   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6587    0.0812    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8624   -0.1250    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4614   -0.0081    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1726    2.2357   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0439    0.6399   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7575    2.0217   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  3  0  0  0
-  8 13  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  2  0  0  0  0
- 14 16  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135444250
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-6
-7
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.24
-10 -0.15
-11 -0.15
-12 0.08
-13 0.62
-14 0.08
-15 0.65
-16 -0.15
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.28
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.45
-4 -0.57
-5 -0.49
-6 -0.63
-7 0.03
-8 0.12
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-5 1 5 8 13 15 rings
-6 17 18 19 20 21 22 rings
-6 7 10 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812B71A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.8851
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603873316533533757
-10670039 82 16917071023406433545
-11089746 13 17418092126543371960
-11315181 36 17346598616398816057
-11646440 116 17917441963616519593
-12236239 1 17632856412971812839
-12596602 18 15719393949198554460
-12778500 126 16515682217754400084
-13533116 47 17703797973370933334
-13631057 29 18128808828568592271
-13668630 136 10015585033965930200
-13673619 4 11167932585751653599
-13685833 64 9655573028515227693
-13947920 75 16558750096793608529
-1420 363 11169910585125486916
-14251764 18 17385723608492198569
-14251764 30 13768193992287566544
-14341114 176 15647049365609022764
-14350574 20 10447923988597122567
-14933364 13 16153427251216676852
-15142383 8 17967809445267336052
-15183329 4 16917072144192268566
-15348495 7 16515689978169596432
-15716309 27 12685088185477216800
-1601671 61 18334293189043335196
-17492 89 10086552974117603340
-17780758 139 14418136223482924897
-1813 80 11025789856346965658
-18222031 100 7925636579306402826
-18335252 98 18411982478024727159
-19489759 90 16056603165872760155
-19784866 170 18040715865859319871
-20281389 69 18261392281918254628
-20612939 158 18271808964943676191
-21150785 3 14333120892784082152
-21298829 104 18271807870413019289
-23198884 109 16415481545608847933
-23402539 116 16917352549806700240
-23522609 53 10518865698350330211
-23559900 14 14620215486773543891
-23569943 247 17701273438438727806
-2767999 5 18273213105748062288
-2838139 119 18409439298227279149
-3009799 131 17132112459489322056
-314194 84 8214147343491627264
-34797466 226 15051733131213339392
-38695281 34 17703793621851898174
-4072396 5 18409719652423000418
-4938544 92 12685356436919855247
-5104073 3 18191300692749932832
-5283173 99 15554456175624379538
-5385378 56 18338235968705065250
-542803 24 16949997054324990676
-59755656 215 18343588404552098878
-59755656 520 18202291333398145159
-7226269 152 18202286926629486792
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.61
-18.39
-1.66
-1.39
-2.71
-0.89
--0.4
--8.88
--0.24
--0.31
-0.37
--0.91
--0.18
-0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-967.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000393.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000393.sdf
deleted file mode 100644
index ae1fe9237729b8e6ee08bcf9699fe10ee2321f02..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000393.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-49831024
-  -OEChem-10062121553D
-
- 45 50  0     1  0  0  0  0  0999 V2000
-    0.8412   -4.1252    0.6344 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6989   -2.5651   -0.9694 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4021   -2.8033   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0344    0.8474   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6728    0.5758   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5439    2.6078    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2946    1.1938   -0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8263    2.0919    0.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0125    3.5333    0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9795    2.5900    0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4928   -0.8141   -0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7399   -0.9213   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7835   -1.6005    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3209   -2.3635   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6076    1.4462   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7966   -2.5411   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9020    1.2771   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1584    2.6788    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1273   -1.4438    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1295   -3.2589    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4702   -2.1724    2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3256    3.7138    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4495    2.2790    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4671   -3.0741    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5022    0.9285   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8442    1.2653    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7516    3.0547    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0681   -0.3504   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8251    0.2801   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0579   -1.3186   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4125   -1.0111   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4864   -1.2641   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8404   -0.2974   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3789   -0.5768   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1845   -3.0398   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8134   -2.4543   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9111   -0.7507    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1794    3.3784    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7413   -2.0339    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6804    4.7081    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0494   -3.6351    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4955    4.0764    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0363   -0.6190   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8801    0.5090   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1583   -1.7851   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 37  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 43  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 44  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831024
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-15
-31
-24
-34
-22
-36
-2
-21
-17
-7
-33
-26
-18
-32
-16
-42
-23
-13
-27
-12
-35
-10
-37
-40
-38
-5
-14
-39
-9
-28
-11
-8
-25
-20
-6
-19
-29
-30
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 -0.57
-11 0.44
-13 -0.14
-14 0.28
-15 0.43
-16 0.08
-17 0.69
-18 0.12
-19 -0.15
-2 -0.19
-20 0.19
-21 -0.15
-22 0.16
-23 0.6
-24 -0.15
-25 -0.15
-26 0.23
-27 0.04
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.19
-31 -0.15
-37 0.15
-38 0.37
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.48
-6 -0.55
-7 -0.62
-8 0.33
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-4 7 8 9 23 cation
-5 5 6 15 17 18 rings
-5 8 10 25 26 27 rings
-6 13 16 19 20 21 24 rings
-6 25 26 28 29 30 31 rings
-6 3 11 12 13 14 16 rings
-6 7 9 15 18 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.8817
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.999
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18269272546558914500
-10653451 467 17538843990237976139
-10675989 125 18192695783395198653
-10721379 63 17249995396355567255
-107951 10 18186522085934043059
-1100329 8 16967454790486468945
-11607047 403 14541367498296411893
-12156800 1 11765127682563701083
-12422481 6 18124064410013620139
-12539773 59 16481361215084649606
-12553582 1 17834402589374913876
-13122387 1 17979073786895198852
-13140716 1 18411427189148139409
-13402501 40 18410578396330933408
-14114207 22 16097044234318740938
-14725015 67 18337383829781139088
-14787075 74 18115877308893966779
-14931854 50 18265899042809977564
-19591789 44 18341048519517448981
-19930381 70 18056479439655195935
-20764821 26 18336547222002624586
-20905425 154 17619067235589050541
-23559900 14 18341607157624742800
-3298306 158 18118958101203260685
-3380486 145 17469892545826770163
-3383291 50 18410290277135443906
-3411729 13 18051703144576781809
-35225 105 18188196628941966806
-392239 28 17972619692521629099
-445580 42 18187922915519604802
-469060 322 17046260658968591194
-5081480 168 16913730664205476110
-5309563 4 17039511860612447722
-9709674 26 18339360872237393908
-9981440 41 18124859399511212066
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.79
-7.11
-5.29
-1.67
-5.3
-0.15
-0.24
-3.02
--0.96
--0.98
-1.44
--1.28
--1.98
-0.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1332.805
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000408.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000408.sdf
deleted file mode 100644
index 8a941d6289118fa2f066f5d108f4762e5ab51618..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000408.sdf
+++ /dev/null
@@ -1,568 +0,0 @@
-49830613
-  -OEChem-10062121553D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-    0.1714   -2.4953   -1.9980 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8311   -4.5911    0.9944 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4458   -0.1973   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8058    2.0584    0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7334    0.5930    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6367   -1.5743   -0.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6533    1.1299    0.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4490    2.6001    2.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3164    0.8324   -0.9575 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5222    1.6866   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0847    1.4003   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5882    1.1948   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7217    3.1946   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7101    0.9513   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4966    0.1713    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5752    1.9228    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4609   -1.1671    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3746   -0.4902   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5100    1.0231    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3724    1.8172    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7136   -0.3260   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3551   -2.0497    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6280    1.9086   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7649    1.6653    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2613    2.4483    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4157   -1.5121   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2598   -2.6924   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1064   -2.2656    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3821    3.2041   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3362   -3.5508   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1830   -3.1238    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7979   -3.7665    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3665    1.7342   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9455    0.3175   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5959    1.3633   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5157    1.7241    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9607    3.5899   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7022    3.3934   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6692    3.7701   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7212    1.1019   -3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0027    1.3176   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5507   -0.1275   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4924    2.6554    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1439   -0.4462    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8447    2.6606    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6997    1.5671    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1543    2.9902    3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8434   -1.8876   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5009   -2.3040   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4176   -1.2342   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3632   -1.7826    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3043    3.0947    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7979    4.0138    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6475    3.5085   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8152   -4.0509   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5417   -3.2934    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 44  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 55  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830613
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-155
-243
-93
-123
-248
-18
-195
-210
-103
-214
-177
-145
-113
-148
-112
-273
-285
-42
-244
-76
-208
-261
-278
-118
-147
-152
-122
-15
-239
-160
-80
-120
-225
-8
-282
-167
-259
-73
-241
-111
-128
-204
-202
-137
-87
-104
-53
-91
-63
-19
-191
-149
-223
-35
-206
-143
-213
-32
-97
-263
-4
-6
-151
-198
-146
-240
-171
-201
-36
-153
-255
-220
-275
-193
-180
-242
-50
-170
-2
-218
-166
-134
-92
-233
-252
-179
-162
-262
-110
-45
-253
-221
-140
-58
-165
-70
-222
-126
-57
-209
-224
-82
-284
-174
-270
-88
-276
-219
-186
-283
-86
-34
-85
-129
-106
-266
-141
-54
-10
-212
-277
-17
-7
-77
-158
-81
-256
-121
-194
-231
-139
-286
-79
-217
-234
-184
-154
-265
-178
-250
-205
-56
-100
-3
-164
-49
-254
-207
-229
-24
-245
-99
-98
-246
-51
-156
-22
-115
-235
-190
-226
-11
-13
-237
-135
-55
-274
-280
-117
-232
-199
-192
-176
-108
-236
-216
-39
-258
-74
-230
-159
-46
-27
-188
-197
-215
-5
-20
-287
-161
-94
-181
-251
-272
-144
-249
-228
-133
-60
-31
-183
-169
-69
-48
-107
-196
-175
-43
-9
-203
-52
-260
-114
-47
-84
-101
-271
-268
-227
-78
-29
-109
-238
-168
-264
-119
-68
-124
-142
-182
-281
-105
-33
-131
-65
-127
-64
-211
-132
-96
-102
-83
-247
-267
-61
-95
-44
-59
-187
-75
-257
-157
-67
-90
-138
-130
-185
-14
-72
-71
-16
-269
-116
-172
-66
-40
-12
-279
-25
-21
-41
-173
-163
-30
-38
-62
-125
-28
-150
-37
-189
-23
-136
-200
-89
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.72
-17 0.17
-18 0.1
-19 0.36
-2 -0.19
-20 -0.18
-21 0.47
-22 0.05
-23 0.03
-24 -0.15
-25 0.16
-26 0.06
-27 0.19
-28 -0.15
-29 0.14
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.19
-4 -0.87
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-5 0.33
-51 0.15
-55 0.15
-56 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 4 donor
-1 7 acceptor
-1 9 acceptor
-3 10 13 14 hydrophobe
-3 5 6 18 cation
-4 4 7 8 16 cation
-5 5 6 15 17 18 rings
-6 22 27 28 30 31 32 rings
-6 5 9 18 20 21 23 rings
-6 7 8 16 19 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.7653
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10688039 33 17829339325217516883
-11582403 64 17167856431177821640
-12156800 1 18047442776681971249
-12553582 1 17558809729843885773
-12741549 16 17248353030261696055
-12788726 201 17917713444309729616
-13402501 40 18411141381346031619
-13583140 156 17604446158171431768
-14279260 333 18058448691041049254
-15775530 1 17696170879171007569
-17138139 8 18058427868880601709
-17909252 39 17059766711758320678
-17980427 23 12974471949738111129
-18603816 31 14473906614323609630
-19319366 153 18270382902905227831
-20587220 17 17767999466708170201
-20775438 99 17056640941707693044
-21304303 282 17459458038997872176
-21344244 181 18131357384103268399
-21641784 216 17684955861031896564
-238 59 18192713341368080553
-3493558 16 17826238672319804293
-352729 6 18129962091447605714
-4058900 60 18118125771201513125
-4258327 124 17751100174340875996
-437795 51 18343584062546111521
-4409770 3 18342466988206510786
-44802255 64 17677354735512601198
-484989 97 18341621433605014910
-5171179 24 17411330323242943361
-5283173 99 18335701710429987682
-6376802 137 17059491808540717314
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-608.24
-11.13
-5.15
-2.22
-0.72
-4.51
--0.47
--8.62
-8.53
--2.81
--1.19
--1.43
--0.79
-2.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1328.691
-
-> <PUBCHEM_SHAPE_VOLUME>
-333.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000429.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000429.sdf
deleted file mode 100644
index be19c2eb080b15076560f0f94e0f029d2eb44387..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000429.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-49830612
-  -OEChem-10062121553D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-   -0.2861   -2.3474    1.6937 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7025   -4.7688   -1.0571 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7840   -0.8724    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0581   -0.4909    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5578    1.7698   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1014    1.1720   -0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3393    1.1881   -0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3924   -1.0040   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5428    2.5797   -1.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7341    1.7741    0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0125    1.0845    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6091    1.0293    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0966    0.4745    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3994    2.5379    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9516    0.2857    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9036    0.5791   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4306    1.8494   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1079   -0.7605   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2600    1.2869   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9570    0.1792   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1267   -1.7939   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2933    0.5500    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5464    2.4820   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2450    2.0038   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4266    2.6361   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3825   -0.1254    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8224    2.7363   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2554   -2.5623    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4470   -2.0305   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3234   -1.2751    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4243    0.2389    2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2113   -3.5672    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4030   -3.0352   -2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7851   -3.8036   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8685    1.4427    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3280   -0.0156    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0708    0.4797    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2013    1.0398    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6352    3.0183    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3456    2.5754    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5280    3.1453    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9268    0.2727    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2288    0.7271    3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6515   -0.7539    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3760    2.2674   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5014   -1.2005    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8646    3.2599   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6246    2.0710   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5115    3.2215   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7516    0.7226    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2012    3.7523   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1578   -1.4503   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2745   -1.5163   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3588   -1.0306    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0335   -2.1828    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7681    1.0871    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4394    0.5002    2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0735   -0.5963    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5090   -4.1653    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8486   -3.2209   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 17  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 22  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 29  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830612
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-45
-55
-57
-47
-30
-41
-60
-8
-23
-52
-4
-6
-56
-11
-14
-39
-50
-21
-53
-25
-19
-46
-37
-13
-35
-54
-3
-48
-49
-32
-42
-44
-43
-31
-9
-58
-2
-5
-34
-18
-33
-28
-20
-26
-24
-10
-22
-27
-7
-59
-40
-51
-15
-29
-38
-16
-36
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 -0.62
-12 0.37
-13 0.28
-16 -0.2
-17 0.72
-18 0.17
-19 0.36
-2 -0.19
-20 0.1
-21 0.05
-22 0.69
-23 -0.18
-24 -0.15
-25 0.16
-26 0.28
-27 0.02
-28 0.19
-29 -0.15
-3 -0.68
-32 -0.15
-33 -0.15
-34 0.19
-4 -0.43
-45 0.4
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.87
-51 0.15
-52 0.15
-59 0.15
-6 0.33
-60 0.15
-7 -0.62
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 3 donor
-1 5 donor
-1 7 acceptor
-3 11 14 15 hydrophobe
-3 26 30 31 hydrophobe
-3 6 8 20 cation
-4 5 7 9 17 cation
-5 6 8 16 18 20 rings
-6 21 28 29 32 33 34 rings
-6 6 10 20 22 23 27 rings
-6 7 9 17 19 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.1776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.012
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11445158 3 17896878949026380765
-11607047 141 16914848872237600703
-12422481 6 18263348218983689216
-12741549 16 16765611999157470394
-12788726 201 17472706196314065262
-12839892 36 18337110172056207599
-13140716 1 17979931715761893005
-13402501 40 18339357441276027310
-13540713 4 18192430771591733085
-13692114 37 18269838773652017031
-14028597 1 17489596631856927619
-15064986 96 18196074574284456274
-15775530 1 17396958190482189364
-16110190 28 18115015412274388024
-16728300 4 17822834429891472737
-16994733 274 15841555193192558401
-17913733 40 18202566163964899579
-1979834 28 18409733954041434864
-20505436 4 17390810108086149484
-20554085 129 17988652933664343785
-21033648 29 18059000813787410594
-21304304 249 17894631478470696107
-21792934 111 18263938661888254065
-22149856 69 18198369367533034667
-22182313 1 18188769419124308885
-22956985 138 17971470702691936658
-23559900 14 18117852006128714997
-23728640 28 18124019398508437162
-3411729 13 18269550550832408025
-465052 167 17458350766137493993
-5104073 3 18197511632224984577
-5171179 24 17619327828503872804
-5265222 85 18340208596367158132
-5385378 56 18201727223312586506
-563151 248 18060133271207552382
-6679774 75 18187936109860559154
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-643.53
-13.94
-4.54
-2.53
-10.98
-4.74
-0.42
--4.66
-13.72
--3.55
--2.23
--2.39
--0.99
-1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1399.565
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000433.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000433.sdf
deleted file mode 100644
index 33af885e412ce040046cb908e158487138403296..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000433.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-3653771
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -0.0963    0.1795    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2421    0.8541    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2403   -0.3732    0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2573   -1.1300   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2563   -2.2828   -0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0794    1.5727    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4455   -0.1932    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9437   -0.7718    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4237    1.9473    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7744   -1.5867   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7840   -2.5052    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6050   -2.0773    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9384    2.5388   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7792    3.3078   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9732   -3.9985    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5688    3.8886   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7687    4.2702   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5214   -0.4675    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1430   -1.9706   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6911   -1.2020   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3494   -2.8624    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9906    2.2862   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4308    0.5685    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8223    3.6083   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5932   -4.4563    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4286   -4.4276   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0190   -4.3009   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3432    4.6508   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0302    5.3239   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1319   -1.1663   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5172    0.5616   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6761   -0.4185    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7582   -2.2288   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6002   -1.2421   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6302   -0.6935   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  7  2  0  0  0  0
-  2  9  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 19  3  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3653771
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-9
-7
-4
-3
-8
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.33
-10 0.11
-11 -0.14
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.14
-16 -0.15
-17 -0.15
-18 0.27
-19 0.49
-2 -0.57
-21 0.15
-22 0.15
-23 0.4
-24 0.15
-28 0.15
-29 0.15
-3 -0.51
-30 0.36
-4 -0.62
-5 -0.56
-6 -0.15
-7 0.14
-8 0.07
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 4 donor
-1 5 acceptor
-3 1 2 7 cation
-5 1 2 6 7 9 rings
-6 1 7 8 10 11 12 rings
-6 6 9 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0037C08B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.3259
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-37.234
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196908030765076106
-10411042 1 18338517550776448243
-10967382 1 17977944919012928441
-1100329 8 18410296908664811593
-11578080 2 16882681726936261678
-11680986 33 17905045103279000883
-11833330 49 18409162242734680906
-12173636 292 18194116314142185958
-12553582 1 18266755738509451574
-12788726 201 18333449833613386018
-13140716 1 18411427228214236937
-138480 1 15816500222134917476
-14508225 48 18341601672328442326
-14790565 3 18267314127097614273
-14955137 171 18263943187887407419
-15042514 8 18337675204699729794
-15475509 8 17841189703049630007
-16087824 20 18266458712379750429
-16945 1 18194674874428118345
-19591789 44 18410014355582588409
-20510252 161 18270118981464714568
-21029758 11 18338512048970451119
-21029758 27 18335708294361982763
-2334 1 18266174114270244825
-23352939 185 18199760300442975976
-23366157 5 17466776499998246458
-23402539 116 18343015601364120902
-23557571 272 18272098193116603734
-23558518 356 18117567214989566746
-23559900 14 17763742487617108584
-266924 87 18267296534948136167
-2748010 2 18267002007649779881
-283562 15 18410854322073163539
-3071541 12 17905889536877941643
-3091708 16 9278238208436737680
-352729 6 18049996693222626738
-7364860 26 17834393797318064833
-81228 2 18341909488445210618
-9981440 41 17903917756215703592
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-386.69
-6.3
-5.8
-0.62
-11.42
-3.15
-0
--3.8
--0.85
--4.57
--0.18
-0.08
--0.01
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-842.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000481.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000481.sdf
deleted file mode 100644
index 61cc9803eff33fb91d0f62066a4f10c62a930094..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000481.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-49830818
-  -OEChem-10062121553D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-   -6.1884   -0.6093    1.4244 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2290   -1.0400    2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5094   -0.1599    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5444    2.9788   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1983   -0.7233   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3765   -1.8629    0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3299    0.6689   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7303   -0.4801   -1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0627   -0.6660   -1.9907 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3042   -4.4224   -1.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4680    0.6651    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0984   -0.0910    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2553   -0.1957   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7985    0.0291   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4699   -0.2689    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5053    1.7761   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0803    0.7578    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1985   -2.4078   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0465    0.4560   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2808    1.5903   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2800    1.3118   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9409   -1.0400   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5828    0.1509    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0265    1.8755   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9041    1.5252   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5649   -0.8267   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3180    2.7015   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7057    2.6086   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4619   -3.8589   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9940   -0.5676   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3353   -0.1835    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4459    0.2356    2.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8191    0.0726    2.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4678    0.0490    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2618   -1.9100   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3171   -2.3504    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0104   -1.8106   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3638    1.5331   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9404    2.1512   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3343   -2.0435   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5191    0.2835    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5807    2.5456   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0913   -1.6693   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8908    3.4991   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8669   -0.1814   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6734   -4.4492    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3413   -3.9311   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3387    3.3273   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4073   -0.3179    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0452    0.4293    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3609   -0.8794   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4864    0.1390    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5143   -5.3765   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1199   -3.8978   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 11  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 30  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 30  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 53  1  0  0  0  0
- 10 54  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 20  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 23  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 21  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 32  1  0  0  0  0
- 23 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 50  1  0  0  0  0
- 33 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830818
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-39
-20
-21
-17
-34
-31
-12
-29
-45
-37
-3
-11
-46
-44
-48
-32
-38
-13
-15
-40
-27
-14
-9
-19
-5
-22
-16
-7
-2
-28
-30
-35
-23
-42
-33
-41
-43
-4
-24
-10
-36
-18
-8
-6
-26
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 1.45
-10 -0.99
-11 -0.01
-12 0.09
-13 0.28
-14 0.09
-15 0.09
-16 0.09
-17 -0.15
-18 0.36
-19 0.12
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.27
-3 -0.65
-30 0.54
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.15
-35 0.42
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.37
-52 0.15
-53 0.36
-54 0.36
-6 -0.91
-7 -0.55
-8 -0.51
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 11 16 17 20 27 28 rings
-6 12 15 23 31 32 33 rings
-6 14 19 21 22 25 26 rings
-6 8 9 12 13 15 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.9938
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.092
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18409726270804430488
-10299344 5 16805327669328552944
-11456790 92 16845289385982589114
-11646440 116 18060417998002305952
-11719270 70 18041558023368583314
-11963148 33 18334290933980646798
-12082328 90 14923948929922569669
-12106331 60 18113341916157238587
-12236239 1 17095526146057027316
-12730499 353 17775281617964696990
-13533116 47 15791734054165442108
-13782708 43 18412542145377753808
-14251764 18 17022907839458536360
-15183329 4 15863789504017423953
-15320294 125 18259991496416854607
-15419008 47 18201434744994453264
-1577012 14 17023188188964099660
-16989713 51 18410290341907652127
-18608769 82 18342177765435508270
-19611394 137 18131630105767512888
-19841028 212 18046066227881890427
-22864921 47 17968364693943631946
-23081809 10 17022907826299594292
-23522609 53 16734980855191126076
-23569914 152 12761031402046960522
-2747138 104 18272932700582816088
-397830 11 18059567057337240728
-4015057 19 14996580493940469853
-4073 2 17131254845057314630
-439807 62 16950291715299959969
-45377200 153 18336555949846298494
-4918590 53 16917342658396797335
-49967989 163 17459210575825513138
-5080951 261 18041825252439972429
-5104073 3 18197216936463431833
-5937810 71 10519700150476774762
-9953998 17 18060421322591277299
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-634.59
-25.26
-3.12
-2.09
-12.31
-2.42
--1.41
-6.98
--6.71
--9.94
-1.86
-2.99
-0.5
-0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1372.398
-
-> <PUBCHEM_SHAPE_VOLUME>
-346.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000508.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000508.sdf
deleted file mode 100644
index b4f72cdf52310cce46cf141a93bc4c0955cf96d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000508.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-19022684
-  -OEChem-10062121553D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    3.4209   -3.0172   -0.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4302   -0.4058   -0.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2200   -0.7520    0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6823   -2.3698   -0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6053    4.1133    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0240   -0.1021    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0880   -1.1218   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9547   -2.0862   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8821    1.3336    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3358   -0.9363   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5512   -0.4121    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3375   -1.5017    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9284   -0.2072   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1264   -1.4863    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1933    1.9279    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4326    2.1273   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3115   -0.0278   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5095   -1.3070    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1020   -0.5779   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0840    3.3093    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2679    3.4997   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8762    0.6158    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4179   -1.4920    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3324    0.2226   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6806   -2.0560    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2465    1.3460    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9715    1.7038   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7735    0.5383   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1254   -1.7346    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4419    3.8218    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6766    4.1629   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 20  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-19022684
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.16
-10 0.05
-11 -0.18
-12 -0.05
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.19
-2 -0.19
-20 0.16
-21 0.16
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.33
-30 0.15
-31 0.15
-4 -0.57
-5 -0.62
-6 -0.2
-7 0.17
-8 0.24
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 5 acceptor
-3 3 4 8 cation
-5 1 3 8 11 12 rings
-5 3 4 6 7 8 rings
-6 10 13 14 17 18 19 rings
-6 5 9 15 16 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0122435C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.8403
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.7
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17543373982016535921
-104564 63 18126849300492454368
-10670039 82 18264786389748158350
-1100329 8 18122911099593578576
-11045515 52 18335699386599414749
-11578080 2 16841029825288961466
-12035759 4 18118715195549501996
-12236239 1 17346595266482989855
-12403259 226 18261108599824297543
-12730499 353 17977395150794212715
-12788726 201 18191300469148415290
-13004483 165 18267293232096939450
-13132413 78 18342177730490557980
-13134695 92 18342730832178596925
-13140716 1 17978787144914361488
-13294875 104 17769937097330881392
-13681431 1 18410290337148174552
-138480 1 18410575114728259261
-13878862 14 18336530695812826469
-13911987 19 18262535761743639758
-14170010 4 18340480149494122003
-14178000 15 18411983550484318556
-14178342 30 17687168804582793130
-14790565 3 18122072154763050848
-14866123 147 17039224320942000867
-14955137 171 18269568272221327758
-15230672 131 17614564070815044380
-15238133 3 18265634099589948813
-15490181 7 17475523145088277926
-17357779 13 18270104709077354292
-17980427 23 13901321794731435587
-1813 80 18130239159255231566
-18785283 64 18117281573603902425
-20671657 1 18197779006238330541
-21029758 11 18410290276939738459
-21041028 32 18412548678260621445
-21478907 32 18049441444129918210
-21524375 3 17478620464900861356
-21641784 216 18190480276613360004
-221357 26 18335972079069560445
-23175994 123 18408889507847781303
-23419403 2 17772440483385796944
-23557571 272 18267869372216654462
-23558518 356 17758686546721634490
-23559900 14 18337101363421623147
-238 59 18050824892045617031
-2748010 2 18339624669181123988
-283562 15 18193556662708486202
-3091708 16 9068519581232248552
-350125 39 17689437504522542738
-458136 41 17831597722364277425
-6438718 38 17629193806585252717
-68521 5 18267587897134136542
-7164475 11 18122065304363469374
-7364860 26 18265895933058599148
-7471813 234 18131340926104600501
-7495541 125 18113906000140391803
-81228 2 18121783820500944304
-84936 182 17911519006400248345
-9925002 15 17903663799174021348
-9981440 41 17476064100551191433
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-413.8
-6.98
-4.32
-1.02
-4.42
-5.12
--0.02
--6.17
-0.41
--2.86
--0.37
-0.47
-0.39
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-923.513
-
-> <PUBCHEM_SHAPE_VOLUME>
-224.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000568.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000568.sdf
deleted file mode 100644
index 2ece3da41df69e02bdb0af9fc96c52061a956e87..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000568.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-49830622
-  -OEChem-10062121553D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    5.0553   -1.0951   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6687   -0.0128   -0.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8393    1.5282   -0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6655    0.5603   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6314   -0.7935    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7633    0.7535    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2377   -0.6679    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3411    0.3223   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6281   -0.3230   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4938    1.5920   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5820   -1.8248    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0072   -0.1364   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2775    2.0165    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8267   -1.3158    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5215    1.1267    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6565    2.2030    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9095   -1.2583   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4673   -2.6749    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6636   -1.5139    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2465   -1.3030   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1018    2.5613   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3829   -2.8312    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6418    2.8768    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4165    0.6063   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8095   -1.7646    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5927    1.2902    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0571    3.1847    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9909   -3.1352   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7814   -2.6687    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3448   -3.2608    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 10  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 19  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830622
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-8
-5
-7
-6
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 0.16
-11 -0.15
-12 0.09
-13 -0.15
-14 -0.3
-15 -0.15
-16 -0.15
-17 0.42
-18 0.06
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-3 -0.57
-7 -0.15
-8 0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-3 2 3 8 cation
-5 2 5 8 11 14 rings
-6 3 4 5 7 8 10 rings
-6 6 9 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.7117
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.559
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11405975 8 18341895160655824817
-11552529 35 17629203994490648603
-12032990 46 18410575093327113389
-12107183 9 18055364530764764825
-12403259 226 18410005529119028413
-12616999 72 18261679272271173068
-12916754 54 18413110580357885337
-13167823 11 18201155554886939967
-13288520 33 18411421682883657567
-13296908 3 18410853274026900304
-13533116 47 18201158853611389683
-13740256 8 18412266104141379286
-13955234 65 18199467843272111728
-14252887 29 18335985388461300977
-14866123 147 17405993955226311920
-15196674 1 18410574006985068201
-15219456 202 18411976996464627009
-15352361 1 18339361855906269414
-15442244 35 18341334383676306288
-15536298 74 18411697720394848225
-15961568 22 17241327026944759548
-17804303 29 18410014316822166917
-17834074 16 18409728482189867651
-1813 80 17240761830632971909
-18186145 218 17895185619382662021
-19141452 34 18341896350831276895
-193927 3 17917724456948871822
-200 152 17989485234312969985
-20281475 54 18410017619446457960
-20374829 77 18333447625451114418
-20645477 70 18343865532621245630
-21065198 57 18411698807464938977
-21065201 7 17968086534602331249
-21250096 35 18342174419439882010
-21267235 1 18411427206227664654
-21279426 13 18336256839738690757
-221490 88 18409172142486527082
-2215653 11 18410848846427191575
-22943178 12 18336816563470292781
-23403322 49 18410013195651294119
-23557571 272 17749378295633576733
-23559900 14 18408880763109769760
-239999 70 18343869931263803702
-2871803 45 18260260871758073995
-3004659 81 18041844983493745642
-312423 11 18271260377286916072
-3323516 105 18334857220869787122
-335352 9 18338797784992602109
-33824 294 18339640148443680018
-3421961 26 18413668007231192994
-4214541 1 18410575054893973289
-465052 167 18201164329183450519
-4921388 177 16298684840263266923
-5104073 3 18413106156235759041
-7364860 26 18341893043426799744
-77779 3 18410856594337391449
-8809292 202 18334298673263021483
-9709674 26 18262800803652924299
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-354.6
-9.89
-2.42
-0.7
-2.25
-0.29
-0.01
-4.76
--0.61
--1.71
-0.17
--0.05
--0.03
-0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-792.294
-
-> <PUBCHEM_SHAPE_VOLUME>
-188.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000652.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000652.sdf
deleted file mode 100644
index 273084533dc796a519cf30d35c6ef337a98f13af..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000652.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-11383888
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -8.9771    0.4838    1.1698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.1502    2.1940    2.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5258   -0.6999   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5662   -1.4798    0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6417   -2.1201    1.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6405    0.7344    0.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2909   -1.7813    1.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9225    0.3923    0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7055   -0.4268    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8973    0.5322   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0693   -0.4528   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4784    0.5837   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5109   -1.4766    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4992    1.4344   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6892    0.4372   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9832    1.3770    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5945   -0.1582   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8715    1.3860   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2684    0.6862    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6117    1.4281    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2232   -0.1071   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6855    0.0604   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2083   -0.0622   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3182    0.3860    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3299   -0.9452   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5853   -0.0618    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5968   -1.3929   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7246   -0.9511   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9010    2.1894   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7551    0.3981   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6549    1.9617    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9621   -0.7818   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3136    2.0981   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5264   -1.7950    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3904   -0.7101   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9216    1.3342    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4304   -1.2971    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1798   -2.5424    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9006    1.0386    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2055    1.0795    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5106   -1.3342   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7067   -2.0855   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7057   -1.3082   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11383888
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-27
-19
-30
-16
-23
-37
-38
-7
-20
-21
-8
-29
-35
-11
-24
-9
-40
-10
-32
-17
-12
-26
-31
-33
-18
-34
-6
-13
-36
-39
-5
-4
-25
-28
-15
-14
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-11 -0.15
-13 0.37
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 0.19
-21 -0.15
-22 0.69
-23 0.12
-24 -0.15
-25 -0.15
-26 0.18
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.37
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.71
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 13 cation
-5 4 5 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 23 24 25 26 27 28 rings
-6 9 10 11 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00ADB45000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.3615
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15985096431492407522
-10050765 1 17414987239298716661
-10299344 5 18409450289164237663
-10319688 140 16516230830505783635
-106641 1 17561073727422376570
-11524674 6 16200432498986258559
-11646440 116 16272211907459803691
-11719270 70 17346601867636383775
-11963148 33 17918270952466637790
-12082328 90 17749109985765115525
-12166972 35 18410293635831543613
-12236239 1 18410857634009503996
-12516196 113 17131836473280452873
-13533116 47 18260264136318107010
-14068700 675 17988927786387482361
-14251764 18 18413108368739761255
-14294032 229 17772773597108242257
-15119646 104 18410856529733793775
-15183329 4 18273498983551411453
-15301273 46 16200435753890959741
-15328684 2 18199753540290936579
-15348495 7 14692277500074395719
-15352257 5 17967535701184643291
-15419008 47 15936404568242356189
-15419008 91 16271635707780324689
-15461852 350 13830125097562035229
-15510794 2 17022905662638111243
-15849732 13 15410898461804056317
-20157964 124 17676209091656435780
-21150785 3 16443065006509745227
-21267235 1 17418102039581176469
-21344244 181 16732986396958626314
-21344244 78 18335969897590814032
-220451 1 18408602587242832095
-221357 26 17022899047549900620
-22224240 67 14045740418010003629
-22956985 138 17627242160957357526
-23081809 10 18409451379896293053
-23516275 137 18264509311695495699
-23522609 53 18196399020404519785
-23559900 14 17822856506144809889
-255183 451 18121218672190178678
-3004659 81 17988928902471998989
-335352 9 17704075114540928621
-3383291 50 16988840631688146919
-3411729 13 17273118315056388992
-34797466 226 16732986444166284068
-3633792 109 17676485016870852317
-397830 11 14476664382311485735
-4073 2 18122057865004949953
-4098825 35 17822568314050219293
-439807 62 18334857204090643089
-5104073 3 17488459849188791267
-5219985 9 18342739615666928729
-57527293 21 16127502958242252710
-59682541 52 17385441003839083158
-59755656 520 18335416907439737591
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.05
-25.04
-1.64
-1.5
-35.88
-0.3
-0.06
-5.37
--1.56
--2.45
-0.5
--0.13
--0.11
--3.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1196.267
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000724.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000724.sdf
deleted file mode 100644
index aff9c221e5c8843bc560092b5eed02a83a8c1772..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000724.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-136027080
-  -OEChem-10052120443D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -6.2550    2.2793    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3981   -0.9961   -1.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0394    0.9904   -0.9093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5686   -0.4048   -2.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4629    2.3378   -0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9600    0.0266   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9865   -0.7669   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7567   -1.3239   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9084    0.2222   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1395    0.6126    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4355   -0.6102   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6246   -1.1500    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2345    1.3625    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7597   -2.5772    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0999    0.3720    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2670    1.5882    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8616   -0.4102    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6217   -2.4034    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4295   -3.1170    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0725   -1.0926   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8440    0.9845    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2656   -0.3801   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0372    1.6969   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2480    1.0147   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4702    1.7448   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9324   -1.5442   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4114    0.3508   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6967    1.1047   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4202    1.8329    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6810   -3.1453    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3561    0.8780    3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0103   -0.6936    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1254    0.7620    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5166   -2.8503    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4252   -4.0898    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1325   -2.1769   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9297    1.5586    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2012   -0.9256   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0086    2.7840   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 25  3  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027080
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-3
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.09
-11 -0.15
-13 -0.14
-14 -0.15
-15 0.14
-16 0.62
-18 -0.15
-19 -0.15
-2 0.3
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.07
-25 0.48
-26 0.27
-27 0.15
-28 0.37
-29 0.15
-3 -0.49
-30 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-5 -0.56
-6 -0.05
-7 -0.2
-8 0.05
-9 0.35
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-5 2 4 6 7 9 rings
-6 17 20 21 22 23 24 rings
-6 3 6 9 10 13 16 rings
-6 8 11 12 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BC800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.0145
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.713
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16226050020132947876
-10319926 262 14924217162961043378
-10906281 52 18338807801341444548
-12236239 1 18201996586877057159
-12390115 104 18334585684611156814
-12403259 118 16370444475166285550
-13540713 5 18263905735614687882
-13583140 156 15430300482346727870
-13631057 29 18266733761774240967
-13947920 75 17132119026357271688
-14840074 17 18272092652340351089
-14848178 96 18338509850443152224
-14950920 106 13623523597941821854
-15003188 33 16916801625919846742
-15064981 113 16701463334477495492
-15183329 4 17704081668629081636
-15188451 53 12107789622693685853
-15342168 16 18408606929191011143
-15575132 122 18058452006903481289
-17780758 139 12612742532256380956
-1813 80 17407115461314305415
-18222031 100 10303808770462049942
-19784866 34 18408321072967993426
-20505436 4 18272651221490310743
-20511986 3 18059278890532762625
-20642791 239 17846774105680436921
-20691028 202 18335987575022407444
-21033648 144 18260540126015361390
-21033648 29 17095516249887654495
-21033650 10 14620248402822879563
-21307412 95 13470398985940121421
-21401589 2 17822007631369843434
-21756936 100 18341897432329436331
-22122407 14 18122073005255824817
-23559900 14 15625642973669972531
-23845131 108 18114185216054366051
-270888 7 18411138017489755432
-2838139 119 18201155546597666120
-3472631 163 18202283585023585173
-34797466 226 15482378859249459434
-350125 39 18117283772537695115
-38570 142 18270132226885515814
-445580 204 18201719561650274920
-474 4 18411417272052822147
-5104073 3 17967806211288812258
-5718773 13 10231768764721764412
-57724786 102 18186522094772027388
-59755656 520 18409449197652259463
-6034566 193 18042982049618862372
-633830 44 18412543184892208526
-7288768 16 18186526509502783035
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-488.69
-15.09
-2.7
-1.43
-11.84
-1.06
-0.11
--15.12
-1.4
-1.2
--0.67
--2.3
-0.08
--1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.023
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000801.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000801.sdf
deleted file mode 100644
index f1edb55d2d93d02c4303281f01030b4d629197de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000801.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-49830386
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    8.0681   -1.3391    1.5108 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5761   -1.7023   -0.8734 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2052    1.7898    1.3866 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3636    1.0572   -0.3014 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2209   -0.1288    1.5088 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1455   -1.0014   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3085    0.8582    0.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5868    0.4829    0.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6402   -1.6142    2.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2557    0.4192   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8277    0.5319   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0226   -0.3087    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4012   -0.4052    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8835    1.0210   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9735   -0.4202   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3032    1.5925    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0704    0.7493    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5950   -0.3116   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9245    1.7014    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0413    0.1943   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2584    0.9084   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6665   -1.0174    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8610   -0.0731   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2644   -0.0020    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0082    0.5458    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3332    0.0051   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9701   -1.2399   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3733   -1.1687   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2262   -1.7877   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4888    0.6630    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3037    1.5845   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3674   -1.2530   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9551    2.3432    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0020   -1.0879   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5296    2.5331    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1141    0.1095   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7315    1.3816   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6669   -1.1127    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6150    1.6574    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9149    1.4551    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5894    1.3331    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1319   -1.7778   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3129   -2.6961   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 22  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 21  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 30  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830386
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-38
-32
-17
-24
-31
-42
-15
-4
-25
-13
-9
-18
-37
-46
-6
-16
-12
-23
-47
-36
-34
-3
-20
-11
-40
-19
-30
-27
-21
-5
-35
-22
-39
-2
-45
-7
-33
-26
-10
-41
-8
-29
-43
-44
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 0.18
-13 0.04
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.14
-23 0.12
-24 -0.14
-25 -0.15
-26 0.69
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.34
-30 1.16
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.55
-9 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 1 9 12 13 22 rings
-6 10 12 13 14 20 21 rings
-6 11 15 16 17 18 19 rings
-6 23 24 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F859F200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.425
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.703
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18130511847430890233
-10299344 5 18333450949787300654
-11135926 11 18272081678651301239
-11181472 205 18188215295118112804
-11315181 36 11024105461300944389
-11719270 70 17704356571947412886
-12082328 90 17022902337827028301
-12089408 11 18411138052197341814
-12144603 126 18411136974825305628
-12838862 33 17632285749399357949
-13533116 47 17894625947301547648
-13885169 127 17703795808243029809
-14040222 383 18342739667264772695
-14068700 675 18343023306504132632
-14251764 18 18408323293534377823
-14251764 46 16773801393989605188
-14294032 229 18127988424435940056
-14344974 52 14907892770712972281
-15119646 104 18261671493869297650
-15183329 4 18411983572096136198
-15301273 46 16845575305553553204
-15328684 2 18266739091189963216
-15352257 5 17313386746490000866
-15419008 47 16487253253348529656
-15419008 91 16845280627378390344
-15461852 350 14764340549248329805
-15510794 2 16200433576168571934
-1577012 14 18408603690521874222
-15849732 13 16200434671438310988
-17093844 174 16415477160811183719
-19301679 30 18267582395924758106
-20105231 36 14779550067303227993
-20157964 124 13039189213292451948
-2026 5 17169535326243228914
-21095086 128 17240484723933354867
-21150785 3 9439400237737682179
-21344244 181 16225766286203718480
-22224240 67 14836403635916348876
-22956985 138 17910397187594072142
-23081809 10 18260267447542966772
-23516275 137 18042702619326874866
-23522609 53 18191048788207440716
-249057 3 17988926691186073949
-2835820 82 17677885735426257002
-3004659 81 18272936059326018212
-3383291 50 17489305334427829903
-34797466 226 15574716911350344196
-397638 26 16917067784816781335
-397830 11 15625646354046792998
-4073 2 18339082721391303523
-4098825 35 17313657157947117052
-44389302 135 18341039715747732922
-5219985 9 18408040714788723084
-59755656 520 18114178670639990883
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-571.33
-30.73
-1.58
-1.48
-22.82
-0.45
--0.01
-5.28
-2.22
--3
-0.28
-1.09
-0.13
--3.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1258.459
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000832.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000832.sdf
deleted file mode 100644
index e3ef8555bfdac2898e0c7180e1a4ce0887ddfd34..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000832.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-49830569
-  -OEChem-10052120443D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-    9.4856   -0.0428    2.2456 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3822   -4.3500   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2559    3.2589   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0834   -1.7025   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3957    2.2620    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0935   -0.0142   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1746   -2.7640   -0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1878    0.3468   -1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2359   -0.8070   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2680   -0.2788   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2842   -2.2012    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8482   -1.5398   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6884   -0.7277    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4580   -0.0934    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1379   -3.1374   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5470   -2.8309    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2493   -1.6513   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0696   -0.5309   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1210    0.8479   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7322   -2.1069    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9026    0.0473    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5014    0.7287   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5070   -0.6839   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0000    1.2954   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9769   -0.4535    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6107    0.3306   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1718    2.0427   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1486    0.2939    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3882    0.9560   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2461    1.5418    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0897    0.1499    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4092    2.3431   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8120    0.7310    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1314    2.9242    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8329    2.1181    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1133    3.6977   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2989    0.9819   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3960    0.9947    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7917   -3.5723   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6394   -3.9156    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7017   -2.6423   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6983    1.8516   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6588   -2.6676    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0871    1.6413   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1690    1.6414   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9359   -1.4067    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7895    0.8803   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9336   -0.7027   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6753    1.1390   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9760   -0.1050    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0813   -0.9320    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8663    2.9812   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1475    4.0042    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3953    2.5701    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0277    1.7591    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2395    3.8243   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9095    3.0483   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3519    4.6874   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 27  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 30  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 38  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 41  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 44  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 52  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 36 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 36 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830569
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-48
-47
-10
-45
-25
-50
-12
-32
-33
-43
-34
-24
-9
-2
-36
-37
-19
-29
-15
-13
-30
-42
-23
-26
-14
-17
-11
-20
-22
-49
-46
-35
-28
-27
-31
-7
-3
-21
-44
-5
-6
-38
-41
-18
-40
-8
-4
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.19
-10 0.1
-11 0.09
-12 0.12
-14 -0.15
-15 0.54
-16 -0.15
-17 -0.15
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-22 -0.15
-23 0.54
-24 -0.15
-25 -0.15
-26 0.44
-27 0.08
-28 -0.15
-29 -0.14
-3 -0.36
-30 0.08
-31 -0.15
-32 -0.15
-33 0.19
-34 -0.15
-35 -0.15
-36 0.28
-37 0.4
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-49 0.37
-5 -0.53
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.45
-6 -0.6
-7 -0.55
-8 -0.73
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-6 10 12 17 18 19 22 rings
-6 21 24 25 27 28 30 rings
-6 29 31 32 33 34 35 rings
-6 9 11 13 14 16 20 rings
-7 6 7 9 10 11 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-203
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AA900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-145.2173
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.986
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187372013123658091
-10280341 67 18410849954033329605
-10369192 42 18408889508559717687
-10625338 131 18335138670098435880
-11061554 47 18342176687114432212
-11135926 11 18040988553423230766
-11136131 41 17970629584912678283
-11421887 45 18337944577467513701
-11456790 92 17748829639906348352
-11578821 258 18273217525223015912
-11607047 74 9006469725574116514
-11621639 307 17914338979513102689
-12013929 2 18343308055548117526
-12013929 29 17766848226346853041
-12144603 126 17822299037461228596
-12539745 222 12973878205206846471
-12758862 11 18273502277226942465
-12838862 33 18410287008780589957
-14150023 24 18259982669489070467
-14344974 52 17988923393083635789
-14394314 77 18261388979547125714
-15274700 208 17917415562574506872
-15320295 198 17987801964058992008
-15419008 145 17603583002425172469
-15604295 49 18342457088212376881
-1577012 14 18411699889480621975
-16067689 68 11602825649902074357
-16991971 28 9367343730173635606
-1818759 1 8502654809442609641
-19302320 297 18041287655262274812
-19315958 150 18271812306855532774
-20105231 36 11674873391095101248
-2026 5 11675143879171208464
-20982279 24 12180122017630496344
-21792934 111 18273214176223391490
-21927370 108 12179842793216551799
-23522609 53 17241908664616877126
-23576562 1 15051436275864056353
-24771293 8 18411416241144250159
-25025965 108 11531045257079839713
-2851757 41 9799393539777539837
-306946 40 17489299803089590704
-3918712 181 18342174436287591584
-397638 26 18410289246363982392
-4403749 210 17774439507273663726
-4616759 239 17458356247391613841
-4760202 170 17418088832530887960
-49967989 163 13182726083204946005
-504579 68 13039187022168157824
-54039377 194 8718826492213376233
-54583773 228 11167645613079725834
-6057620 51 11383840368251275772
-6289498 60 18408045130421272544
-636775 72 18412265034784602697
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-695.17
-33.37
-3.86
-1.23
-26.56
-0.42
--0.22
--31.5
--11.93
--5.01
-0.55
-1.98
--0.54
-2.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.005
-
-> <PUBCHEM_SHAPE_VOLUME>
-369
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000879.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000879.sdf
deleted file mode 100644
index b087b5872da5bccd6b7c5a6f3d4e8314b8a503a5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000879.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-49830975
-  -OEChem-10052120443D
-
- 29 31  0     1  0  0  0  0  0999 V2000
-   -3.9080   -0.4558   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3251    0.7698    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2237   -0.1523   -0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.3019   -1.5814   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5907    0.9450    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7786   -1.7686   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0458    0.6591    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5530   -0.5690   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7104   -0.0112   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1840    1.4447    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4976    0.7812   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2899   -0.6744    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8646    0.9106   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6567   -0.5451    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4441    0.2474    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0679   -0.0128   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2400   -1.7721    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3080   -2.3451   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3727    1.9295   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2965    0.9837    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1835   -2.6726   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8418   -1.8967   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2350    2.4776    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6058   -1.1605   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0581    1.3050   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7106   -1.2812    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4775    1.5284   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1076   -1.0569    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5080    0.3492    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830975
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 0.3
-10 0.14
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-2 -0.71
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.14
-5 0.18
-6 0.18
-7 -0.18
-8 -0.33
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 donor
-1 2 acceptor
-5 1 2 7 8 10 rings
-6 3 4 5 6 7 8 rings
-6 9 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.6074
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.455
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11132069 177 18343864407128661357
-12236239 1 18260266361005632176
-12251169 10 18260546718969086054
-12403814 3 18040432183733727229
-12500047 106 17917706924729079566
-13538477 17 18335699494110896422
-13581323 91 18412257333374899746
-13675066 3 18334011683542950058
-14144814 61 18335420170886245364
-14897335 6 18342176643895344295
-14943859 89 18202002131236698542
-15342168 16 16517109512669847020
-15375358 24 17131830975817084080
-15375462 189 18113893866778282752
-15536298 74 18200315407543865694
-15669948 3 18342173422638243374
-15775835 57 18335141994370642984
-16945 1 18202283623783623119
-17846911 113 18202562860876611769
-1813 80 17459752511273918662
-18186145 218 17675922110262723366
-19026448 4 15697998548248996087
-19050596 39 18259981591678300864
-19422 9 18186801408868706194
-200 152 17530958098819645981
-20233049 118 18272932722020313400
-20279233 1 16773799207867017294
-20510252 161 18060143098330011281
-20645476 183 18261400004306337383
-20645477 56 18131354124000913897
-20645477 70 16588567748016190514
-23048698 100 17894630357357423080
-23402539 116 18131343107399406405
-23463225 33 18334292033222463162
-23557571 272 17274538844617394215
-23559900 14 17917718985424085998
-26918003 58 16588024610583245160
-3268164 11 17846487141556147341
-42 15 17603585209926793080
-474 4 17532941730025103388
-5104073 3 18334293210338869784
-573450 72 18410284809319614435
-69090 78 17275098444664967567
-7364860 26 17914899738294165606
-77492 1 18187642535501143230
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-298.73
-8.35
-1.45
-0.94
-0.9
-0.29
--0.02
--1.83
--0.82
--0.8
-0.08
-0.7
-0
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-651.484
-
-> <PUBCHEM_SHAPE_VOLUME>
-162.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000894.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000894.sdf
deleted file mode 100644
index b49ab398b72b2c7beb17abda6b5506f6cd154863..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000894.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-49830915
-  -OEChem-10052120443D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -2.6714   -3.1378    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7035    5.8952   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1598    0.0812    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0447    0.5970   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9698   -2.0691   -0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2714   -1.0894   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3343   -2.2527   -0.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1697   -0.5362    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7071   -1.8313    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5978    1.9582   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2308   -0.4227   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4158    0.3513   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0218   -0.8338   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1772   -2.0310    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0583   -1.5424    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1236   -2.9529    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4596    2.7052    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5061   -2.8034    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2988    2.5342   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4955   -1.3883   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0227    4.0282    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7726    2.1135    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1378    3.8574   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4843   -0.8761   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2760    4.6044   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2854   -2.4223   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0919   -0.2051    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6559   -2.2247   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4712   -0.1066    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6596    0.5584   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9957    1.2593   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2894   -3.9480    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1120   -3.6951    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4018    1.9621   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0864    4.6143    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8300    1.8374    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1536    1.2304    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5754    2.8208    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3694    4.3004   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8840   -3.3587   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5407    0.6284    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3706   -2.8237   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3159   -2.9972   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9861    0.7922    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7416    6.2599    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5311   -2.4639   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5586   -3.0992   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 46  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 24  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830915
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.1
-11 -0.15
-12 -0.05
-13 0.03
-14 0.47
-16 -0.15
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.53
-21 -0.15
-22 0.14
-23 -0.15
-24 0.62
-25 0.08
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.3
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.45
-46 0.36
-47 0.36
-5 -0.42
-6 -0.62
-7 -0.73
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-6 10 17 19 21 23 25 rings
-6 4 8 9 12 13 14 rings
-6 6 20 26 27 28 29 rings
-6 8 9 11 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C0300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.9799
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-57.354
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18048589323050707139
-10050765 1 17977102685244845199
-10411042 1 18410573985178273255
-10670039 82 18265070059226394910
-10930396 42 18121186970882353082
-1100329 8 18337394962547587491
-11045515 52 18335701615787966829
-11049842 53 17178005198422780244
-12166972 35 18341613780416359947
-12403259 226 18270113514266908170
-12516196 113 18411980277830457055
-12788726 201 18115865209422539866
-13140716 1 18336558174148364234
-13540713 4 17753326775940527347
-138480 1 15023302595445731316
-14068700 675 18201999945704844337
-14347332 77 18266737974873446542
-14394314 77 18337957796673918473
-14400156 266 18130805442609819365
-14955137 171 18336842969235171107
-15131766 46 15193275471171866754
-15439362 3 18049154768411996949
-15927050 60 17475800226376644710
-15961568 22 18410857707419619660
-16087824 20 18122064205353430125
-167882 2 17976820105901486885
-17980427 23 17918004879874762211
-18336668 15 18113339721349433111
-20238998 120 18411696586777215781
-20510252 161 18267863891569209754
-20600515 1 18342472429903220573
-21049683 271 18188495790926156277
-21641784 216 18339098007664804428
-21927370 108 18265353770805218594
-23558518 356 17829337886635593978
-23559900 14 18266450096316405179
-23845131 108 17256534019743600033
-24204213 148 16190264447001914647
-24771293 8 18271799189813979192
-24771750 20 17830461939442294749
-25019877 29 17132116870226115822
-283562 15 18263926544741084842
-3178227 256 18336280019872840523
-3380486 145 18192164711068297785
-350125 39 17834118541654686378
-4197921 191 18259704490012070788
-469060 322 18337680706753387480
-6004065 56 18268141136040466351
-7399639 24 18130496449856803438
-9962374 69 18197773500872063879
-9981440 41 17255115650038947616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-559.27
-10.28
-6.31
-1.09
-6.13
-10.08
-0.28
--11.87
--1.46
--2.37
--0.68
--0.28
-1.04
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1246.015
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2000934.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2000934.sdf
deleted file mode 100644
index 77cdd3380ffa3565c7c1160c5e0b46393ac56faa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2000934.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-49830688
-  -OEChem-10052120443D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    6.9490    0.5295   -0.1001 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4255    1.5925   -1.2300 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4642    1.7356    0.9337 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0043    1.3138   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8905   -0.0570    0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9806    2.7574   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2080   -1.0111    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4073   -0.1122    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2868    0.4539    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9801   -1.2792    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6410   -0.9027    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2853    1.4491    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9467    0.8608    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3524   -2.7193    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9688   -0.3043    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6165    1.0442    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6296    2.2082   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5210   -3.3738   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6750    3.1083   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4988    0.1989    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6100   -1.2006    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7393   -0.3428   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0795   -2.5020    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3086   -1.6038    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4559   -2.6988    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6240    0.8553   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9011   -1.6959    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2837   -2.8256    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5920   -3.2646    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0205   -0.5764    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4098    1.7886    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6419    2.6353   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1310   -1.0384    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3075   -2.8802   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7940   -4.4274   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5928   -3.3243   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4895    4.1751   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6527   -1.8605    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4097   -3.3530    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3821   -1.7567    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8632   -3.7037    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830688
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-27
-21
-28
-10
-32
-24
-33
-14
-4
-25
-12
-31
-34
-15
-3
-22
-16
-9
-2
-38
-8
-37
-17
-18
-23
-11
-39
-19
-13
-5
-30
-26
-35
-7
-29
-36
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.34
-10 -0.14
-11 -0.15
-12 0.31
-13 0.12
-14 0.14
-15 -0.15
-16 -0.15
-17 -0.15
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 0.17
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-37 0.15
-38 0.37
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 18 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 6 9 12 13 17 19 rings
-6 8 21 22 23 24 25 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.54
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.756
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194402419737706771
-10595046 47 18408042901042458490
-10835480 77 18336539417957948653
-11476731 50 17486757851985826335
-11524674 6 16917344819340575271
-12107183 9 17471289548416239442
-13167823 11 18336826373154458890
-13631057 29 18341330076293418363
-14168556 18 18196367241961576000
-14251732 16 18411699906707223138
-14341114 176 18337958891637332209
-14429380 30 18194401319830966399
-14461889 52 18411412947616796162
-14528608 73 18408610240900641476
-14904525 67 16128655240993810824
-15196674 1 18337391539405515202
-15250474 111 18189886526970164307
-15927050 60 17622163894541978012
-16087824 20 18337389337512300549
-16110190 28 18341899567624358707
-17844677 252 18338524015012951928
-17857418 61 18408604764453471967
-18608769 82 18341890835729057896
-20511986 3 17895747414237937071
-21315763 129 18335700478133076432
-23559900 14 18411128161252247121
-239999 70 18270685238976282454
-3004659 81 18262801753431501338
-3246875 12 18340200920959718600
-329604 57 18343584010505500328
-335352 9 18410851076427711269
-34797466 226 17917999360588832740
-350125 39 18412265047147174161
-394071 54 15625924479207236170
-4073 2 18114189630953243738
-4214541 1 18265333911076641537
-4325135 7 18408042909721966620
-497634 4 18336829684774821341
-5104073 3 18340202977816277272
-550186 72 18410572903210849581
-6431902 208 18335984263702608667
-67856867 119 18260835946320276517
-7495541 125 18059850658422879418
-7970288 3 18195523921303256463
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.45
-18.19
-3.53
-0.71
-12.43
-0.87
-0.07
-4.12
-0.49
--3.3
-0.37
-0.02
-0.08
--0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1063.523
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001019.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001019.sdf
deleted file mode 100644
index c4dc8071bd83d6c0cea62177be37d9dd50de5dc8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001019.sdf
+++ /dev/null
@@ -1,449 +0,0 @@
-17754438
-  -OEChem-10052120443D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-    2.4850    3.9815    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8132   -2.5505    0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1711    1.6410    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1998   -1.2135    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2924   -3.7271    0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0717    1.1320   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7747   -3.4517   -1.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3992   -4.2317   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0851    1.8650   -0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5795   -1.7493    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4954   -0.7901    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3981   -2.2730    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2590   -0.2397   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0563    0.4916    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3257   -1.3227   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9165    1.3990    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6429   -3.3548   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7930   -1.1699    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0673    0.8579    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2353    1.0204   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4296    2.9066    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6480   -0.2675    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5090   -0.0168   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6015   -2.3946   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5004    2.6952   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8970    4.0875    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3738    3.5678   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6444    3.1074   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8570   -1.2307    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1287   -2.4481    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0407    0.7929    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1563   -2.1659    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2636    1.1491    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9512    2.8677    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5109    2.9961    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6598   -0.5893   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0445   -0.6340   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5130   -2.4588   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4925    3.0320   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1295    5.0262    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3341    4.1125   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0686    4.5735   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3705    3.7449   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1864    4.7525   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 44  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6 23  2  0  0  0  0
-  7 17  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 24  2  0  0  0  0
- 16 20  2  0  0  0  0
- 16 25  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17754438
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-130
-100
-48
-167
-59
-129
-47
-126
-148
-174
-118
-32
-166
-133
-49
-108
-161
-36
-114
-82
-160
-181
-138
-84
-145
-144
-131
-151
-53
-159
-81
-135
-162
-119
-25
-142
-127
-177
-41
-87
-150
-46
-45
-179
-104
-165
-44
-168
-128
-140
-137
-117
-158
-139
-78
-107
-7
-136
-13
-124
-141
-111
-176
-16
-153
-103
-97
-91
-56
-31
-154
-178
-85
-143
-157
-95
-98
-116
-3
-58
-50
-80
-146
-66
-94
-42
-15
-170
-115
-109
-106
-70
-155
-101
-156
-76
-69
-110
-23
-65
-163
-33
-180
-29
-28
-86
-83
-173
-88
-43
-164
-175
-64
-30
-54
-75
-172
-73
-120
-62
-19
-10
-14
-35
-123
-21
-63
-113
-89
-67
-169
-72
-11
-147
-105
-5
-152
-134
-38
-79
-27
-39
-71
-92
-2
-132
-102
-68
-77
-122
-61
-6
-171
-9
-99
-74
-4
-93
-125
-60
-121
-96
-20
-40
-12
-34
-112
-90
-57
-37
-55
-8
-24
-149
-17
-51
-22
-52
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.68
-10 0.4
-11 -0.14
-12 0.11
-13 -0.05
-14 -0.15
-15 0.36
-17 0.48
-18 -0.15
-19 -0.3
-2 0.31
-20 0.31
-21 0.26
-22 -0.15
-23 0.14
-24 0.16
-25 -0.15
-26 0.28
-27 -0.15
-28 0.16
-3 0.31
-31 0.15
-32 0.15
-33 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.4
-5 -0.42
-6 -0.71
-7 -0.57
-8 -0.23
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 6 acceptor
-1 9 acceptor
-3 2 4 12 cation
-3 7 8 17 cation
-5 2 5 8 12 17 rings
-5 3 6 13 19 23 rings
-6 11 14 16 18 20 22 rings
-6 4 7 12 15 17 24 rings
-6 9 16 20 25 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-010EE94600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.5213
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 17759508981123286122
-10871710 139 17473829905871449938
-11370993 70 18410011018023454889
-12100795 323 18266458909056553060
-12769317 202 18270676468014117376
-133061 13 17839723091861768272
-13402501 40 18408324363124094524
-13561361 72 18122340443852033392
-13590594 115 16897653381497994115
-1361 2 18340195375998924197
-14251764 38 18264485100800108835
-14347329 18 17969246489552667302
-14468879 13 18260838072565912827
-14957384 54 18337103575197710738
-15961568 22 17330561354940325948
-16067690 210 17753877621784124008
-16992787 43 18410569592771590261
-1768 85 18267035951293564713
-17974551 9 17385721340591601682
-17980427 23 17613400421627565659
-18681886 176 17907848510111948947
-19246450 95 18196064804051230736
-20398071 114 18408602539470982817
-21033648 144 18270407229668342634
-21049683 118 16590565428238521057
-21388113 180 18410854382155278228
-21859007 373 18411976988766138680
-21860390 5 18053945048189101390
-23227448 37 18196936797321406178
-23466295 7 11345843973061214705
-23559900 14 18051405176365946043
-238 59 18129662972038640582
-2838139 119 18409161130090432518
-325973 47 18337675333502152780
-3298306 158 18412541002895613664
-376196 1 18334573491188395811
-46194498 28 18057895641013625335
-508706 21 18196367241940697624
-6036956 94 17756142650540777061
-6608658 132 17042049529608081484
-7399639 24 18336562563985216891
-7808743 9 18194680599873004576
-9981440 41 18186523181230416859
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.51
-10.85
-6.17
-1.16
-0.39
-0.56
--0.08
-11.19
-1.45
--2.1
-0.89
-0.17
--0.25
-3.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1189.35
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001149.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001149.sdf
deleted file mode 100644
index db6e02b6889e64e4768779291f987bda8f2b9203..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001149.sdf
+++ /dev/null
@@ -1,353 +0,0 @@
-49830856
-  -OEChem-10062121553D
-
- 51 56  0     0  0  0  0  0  0999 V2000
-   -0.0028    4.1798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1105   -4.2629   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1081   -4.2647    0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5804   -0.8737   -0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5799   -0.8735    0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8249    0.5837    0.6064 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8252    0.5833   -0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6502    0.3626    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6504    0.3626   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7909   -1.4914   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7900   -1.4919    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5352    1.2773    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5356    1.2782   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5500   -0.5615    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5496   -0.5624   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2720   -2.7453   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2705   -2.7461    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3656    2.1868    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3666    2.1879   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6266    1.2528   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6270    1.2542    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3788    3.0469    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3802    3.0489   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8697   -0.8850    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8692   -0.8866   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2875    3.0716    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2890    3.0732   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5483    2.1374   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5492    2.1394    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5877   -3.0505   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5859   -3.0521    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3740   -2.1385    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3728   -2.1404   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7819   -1.2790   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7812   -1.2783    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6553   -3.4482   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6534   -3.4487    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0604    2.2206    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0615    2.2213   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7376    0.5670   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7376    0.5683    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4886   -0.1830    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4885   -0.1850   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1705    3.7725    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1726    3.7741   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8579    2.1062   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8590    2.1084    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3952   -2.3915    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3939   -2.3939   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0257   -4.3156   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0233   -4.3179    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 30  1  0  0  0  0
-  2 50  1  0  0  0  0
-  3 31  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 30  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 31  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 28  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 29  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 32  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 33  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 48  1  0  0  0  0
- 33 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830856
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-12
-5
-9
-6
-4
-3
-11
-13
-2
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.2
-10 -0.15
-11 -0.15
-12 0.05
-13 0.05
-14 0.23
-15 0.23
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.15
-22 0.1
-23 0.1
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.53
-30 0.08
-31 0.08
-32 -0.15
-33 -0.15
-34 0.27
-35 0.27
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.03
-50 0.45
-51 0.45
-6 -0.57
-7 -0.57
-8 0.13
-9 0.13
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 donor
-3 4 6 8 cation
-3 5 7 9 cation
-5 4 6 8 10 14 rings
-5 5 7 9 11 15 rings
-6 10 14 16 24 30 32 rings
-6 11 15 17 25 31 33 rings
-6 12 18 20 22 26 28 rings
-6 13 19 21 23 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-45
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BC800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.9132
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.115
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18334293150716574106
-10319688 140 18193278713573384556
-10669705 251 18342460331244787070
-10740516 88 18189624998364700459
-11135609 201 10447928348021193721
-11273773 46 18408599254712064525
-11409948 35 18340486794605438603
-11409948 8 18272075133991275064
-11410812 94 16588575414986482052
-11411753 3 18266155323362148296
-11463208 1 17983865476235168334
-117089 54 18410577279396654922
-11761917 116 18410865326681248518
-11761917 87 18188784967591839795
-11828042 163 18262789668222291053
-11828532 37 18189062056473647299
-12013929 112 17386270036323878031
-12013929 94 18413389827169624928
-12124843 1 17821730541491470967
-12342043 65 18340476833237109553
-12522641 68 11097857397693325089
-12841400 136 18410854373981600863
-12895837 130 8646470925892230808
-13248334 5 18122344854568181568
-13383665 225 15286174223016594383
-1361 4 18337111284057384089
-1361 87 17313959639841040001
-13782708 43 18410577283686899620
-13944108 23 8429778066309477862
-13947947 140 18336551520985624907
-14068700 675 18187083940413263916
-14344974 204 18269277851271189414
-14359421 15 17894342268268851371
-14565420 104 11239732871998487637
-14664723 55 10665227021214275006
-14931854 50 17603581898343620937
-15152005 1 18411421717228611295
-15152005 290 8827199301633432669
-15152005 304 18411430513305847918
-15152005 77 18273208703881903511
-15347591 1 18410856568479014757
-15455200 90 17386825298671520687
-15510800 12 18410565189064015492
-15530120 55 15432033381112848871
-15773216 30 18191310588255667964
-16067689 68 18059307474283520531
-16126227 98 9439395835523115929
-16990366 60 18409158901566675128
-16992779 147 16485541409040621248
-16994733 274 10807928263196000118
-19301676 85 18262238940743675227
-19303781 99 18337940268601017734
-19438510 23 11239996754562014956
-19841028 212 18408884061612868609
-2026 5 18339921628159223159
-20691028 202 9871457725866554336
-208703 8 18410006637167531394
-20982279 24 17604722217928125331
-21095086 4 18410576184174739171
-21130935 74 18342176691182670089
-21197605 99 18271806792676713510
-212700 22 18410566288576110979
-21307412 95 17749112227479549233
-21362267 20 17833832674024977138
-21781055 127 12463272711251298982
-21792965 25 18340219506206693401
-21796203 349 17203602693144244640
-23569943 247 18410579522493827443
-25025965 108 17988626503311707783
-255183 451 18260267468997425796
-2851757 41 18410860957692517374
-32027 91 18339077228776945969
-3430473 40 18340488963184316667
-3504750 166 18201720700459998093
-406291 66 18411699885100998491
-439807 62 18410012143595407141
-44426699 153 18059852888191700408
-4461854 278 17561362898759514598
-44880568 143 17676760998928160892
-4760202 70 18262248794073411300
-5718773 13 18410573985151782433
-636775 8 18199193885374184526
-6691757 9 15194988449652113917
-9980921 177 11239728423076553148
-9980921 52 17771606109333265935
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.31
-29.41
-5.67
-1.03
-0.04
-1.11
-0
-45.82
-0
--0.01
-0
-0
--0.32
-2.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1469.622
-
-> <PUBCHEM_SHAPE_VOLUME>
-344.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001224.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001224.sdf
deleted file mode 100644
index d427ccce586294749bd9fe501024beb0f3d58f80..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001224.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-49830838
-  -OEChem-10062121553D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    2.9541   -4.5718    0.2763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.8958    1.2715   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0666   -1.8817    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4780   -0.1401   -0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7814    0.3316   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7461   -1.0052    0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2988    1.3192   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4371    0.0543    0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5650    2.0391    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6194    2.9294   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5930    3.0401    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8220    4.0900   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5346    4.1803    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9015   -0.0889   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7085   -0.8006   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1227   -0.7619   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1508   -2.1465   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7366   -2.1852    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9577   -2.8582    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4794   -2.8303   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8217   -0.6893   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1897    0.2110   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9523    1.3527   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0927   -1.0387    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8552    0.1030    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2776    0.0762    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9985    1.4090    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2017    2.4177   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3075    3.3094    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9873    3.4207    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5991    2.6188    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3927    5.0236   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5787    3.8897   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6657    4.0636   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4384    5.1497    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0508   -0.2062   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8521   -2.7966    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5306    0.8680   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3073   -2.1214   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5627   -3.5539   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6214   -3.3428    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4282    1.2769   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5176    2.3368   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5296   -2.0218    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 26  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 37  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830838
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-52
-32
-24
-13
-41
-25
-37
-58
-34
-43
-20
-36
-14
-30
-49
-38
-55
-19
-63
-60
-50
-27
-53
-57
-17
-22
-48
-51
-35
-9
-23
-6
-5
-33
-42
-46
-64
-39
-45
-10
-59
-11
-15
-18
-8
-26
-21
-28
-44
-47
-3
-54
-12
-40
-16
-29
-61
-56
-4
-7
-62
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.08
-15 0.12
-16 -0.15
-17 -0.14
-18 -0.15
-19 0.18
-2 -0.36
-20 0.14
-21 0.69
-22 0.43
-23 0.16
-24 0.16
-25 0.38
-26 0.48
-3 -0.57
-36 0.15
-37 0.15
-38 0.37
-4 -0.55
-42 0.37
-43 0.15
-44 0.15
-5 -0.55
-6 -0.62
-7 -0.62
-8 -0.56
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-1 8 acceptor
-5 9 10 11 12 13 rings
-6 14 15 16 17 18 19 rings
-6 6 7 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BB600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.081
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.722
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338799047344312783
-10162869 55 18270665559298378159
-10165383 225 18188216511226834628
-10411042 1 18122626046820102174
-10483366 6 18337405911442832684
-10595046 47 18342455972242702343
-10835480 77 18336262431891494349
-12107183 9 18054517898396145985
-12166972 35 18201718397107184290
-12616971 3 17917422125679381399
-12730499 353 18338243776759891464
-12769317 202 18341606083523923824
-13533116 47 18413108364228723889
-13590594 115 18193848033279057216
-13785724 45 17911528596909577502
-138480 1 18338797810999626412
-13878862 14 18336807754698071717
-13955234 65 18410291406526778210
-14170010 4 18412542103108569234
-14461889 52 18115873074050919467
-14790565 3 17761215814054147244
-14849402 71 18408890637714349924
-15400415 2 17762617696050101577
-15475509 35 16660908999158734426
-15890870 6 18194123143035821668
-15927050 60 18196653124107982478
-16992752 21 17834119642074727886
-17844677 252 18340493270719710841
-17868525 174 18267016163867379248
-18681886 176 18342170017156952258
-18785283 64 18335414690961656308
-19301679 30 17905318530273807522
-19427546 62 18337110189009697570
-20157964 124 18411138056465987049
-21033648 29 17313374618150599213
-21049683 271 18261401005824573252
-21133410 127 17896313786817318221
-21315763 129 18340486656443642861
-21315764 268 18335698313480291013
-21344244 78 18199453399381127730
-23559900 14 18409727361235318466
-23845131 108 18192148411461551122
-239999 70 18272939306078772718
-24771293 8 18129077058123949314
-249057 25 17846785075200769425
-255183 451 18057895641029267766
-3411729 13 18335416928724215176
-34797466 226 18059584594194963245
-397830 11 18042414689556772643
-4073 2 18261396719136436475
-44555599 121 18201446827401737873
-5104073 3 18334862731803425867
-5912855 24 18127965511502581143
-67856867 119 18413385440873989387
-9849439 229 17981596375865667120
-9962374 69 18410845560756883767
-9981440 41 18049718817792241312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-500.29
-16.75
-5.33
-0.7
-40.49
-1.69
--0.06
-0.39
--0.02
--12.81
--0.35
--0.33
-0.26
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1060.026
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001228.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001228.sdf
deleted file mode 100644
index 9abfa509183254f6570b46b3144a279ebc2e8ff9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001228.sdf
+++ /dev/null
@@ -1,502 +0,0 @@
-49830400
-  -OEChem-10062121553D
-
- 69 75  0     0  0  0  0  0  0999 V2000
-   -0.4611    0.9980    1.6958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4643    2.1512    3.7515 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1233    1.7448    1.7145 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9306   -3.2280    3.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8307    2.3572   -2.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5224   -3.0635    1.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1496    1.2502    1.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1962   -2.1924   -2.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3541    2.4625    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7892   -0.4956   -1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1452   -0.9654   -3.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5744    1.6857   -0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4419   -3.7731    2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8723   -2.9334    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4015   -3.1993    3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7896   -2.4050    3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3442   -3.1183   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8305   -2.6299   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3413   -3.6617   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3413    1.1939    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0082   -2.6849   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2375    1.9502    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1634   -3.7167   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5145    2.0118    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6630    0.4781   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0961    2.1910   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0114   -3.2282   -2.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3772    0.7560    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0869   -1.1680   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1901    1.8026    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3027    2.8359   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7851    0.7849   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2699    2.0590   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7045    1.1399    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2227    3.0924   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0635    2.7039   -1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9776    0.0227   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7396    1.8499   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9811    1.3208   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1119    1.2945    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0166    0.8498   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2783    0.7974    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1830    0.3526   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3139    0.3264    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1686   -4.8353    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4666   -3.6999    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4841   -2.2432    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3571   -3.9174    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7793   -2.1698    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0305   -3.7992    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7831   -2.4196    3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4285   -1.3724    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6023   -2.2370   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2624   -4.0635   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9382   -4.1423   -3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1375   -3.2768   -4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3986   -2.5668   -3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9666    0.1377    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2933    3.1597   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4772    1.5726   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6181    0.8769    3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3845    3.5982   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8350    2.9508   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8313    0.1915   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6532    1.2146    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9322    0.8565   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3797    0.7769    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9889   -0.0153   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2219   -0.0611    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 38  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 25  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 29  2  0  0  0  0
- 11 37  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 65  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 53  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 55  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 31  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 34  2  0  0  0  0
- 28 58  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 37  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 36  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 37 64  1  0  0  0  0
- 38 39  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 41 66  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 67  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830400
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-83
-50
-105
-179
-146
-128
-69
-71
-145
-114
-119
-90
-180
-24
-97
-36
-30
-122
-48
-167
-107
-111
-63
-162
-154
-172
-123
-40
-168
-93
-80
-153
-12
-18
-100
-65
-155
-42
-161
-7
-136
-177
-75
-29
-178
-14
-117
-95
-144
-175
-38
-15
-164
-151
-85
-91
-166
-137
-134
-121
-76
-89
-157
-159
-46
-115
-182
-174
-49
-78
-127
-98
-181
-60
-106
-170
-67
-125
-169
-17
-165
-147
-59
-112
-4
-135
-11
-77
-139
-133
-150
-108
-96
-148
-54
-88
-3
-160
-110
-32
-152
-35
-16
-118
-116
-28
-143
-87
-6
-58
-131
-22
-64
-86
-92
-73
-21
-149
-171
-79
-74
-23
-61
-163
-176
-99
-126
-101
-82
-140
-53
-113
-129
-132
-13
-158
-25
-2
-44
-37
-130
-62
-109
-9
-31
-94
-19
-124
-55
-47
-34
-104
-10
-26
-84
-45
-56
-51
-173
-102
-138
-27
-142
-81
-57
-141
-103
-52
-43
-68
-5
-70
-156
-41
-120
-8
-33
-20
-72
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.18
-10 -0.62
-11 -0.62
-12 -0.55
-13 0.37
-14 0.37
-15 0.28
-16 0.28
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.16
-20 -0.2
-21 0.1
-22 0.17
-23 -0.15
-24 0.24
-25 0.36
-26 0.05
-27 -0.15
-28 -0.18
-29 0.72
-3 -0.19
-30 0.18
-31 -0.15
-32 -0.15
-33 0.12
-34 -0.05
-35 -0.15
-36 -0.15
-37 0.16
-38 0.54
-39 0.09
-4 -0.56
-40 0.19
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.15
-59 0.15
-6 -0.84
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 0.33
-8 -0.6
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 acceptor
-1 12 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 8 donor
-3 7 9 24 cation
-4 8 10 11 29 cation
-5 2 7 24 28 34 rings
-5 7 9 20 22 24 rings
-6 10 11 25 29 32 37 rings
-6 17 18 19 21 23 27 rings
-6 26 30 31 33 35 36 rings
-6 39 40 41 42 43 44 rings
-6 4 6 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-155.8867
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.379
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17974864868926025222
-10816530 23 17558253595338854104
-11028528 32 18041836333129302123
-12156800 1 18041570246571376418
-12655364 131 16415480433861268954
-1361 2 17988931054498099053
-15001296 14 17703501130679088189
-15444296 8 17175220049490915603
-15815584 197 18115020789304215873
-15968369 26 17823125723521825517
-20587220 17 13984950670678666607
-22956985 138 17535733106057835611
-563151 248 18268686442030144745
-6376802 137 17339007335398685918
-86090 222 18340496581791141789
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-857.34
-12.97
-5.37
-4.42
-15.51
-5.2
-2.2
--9.94
-2.48
-0.55
--0.02
--4.18
-2.43
-3.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1894.291
-
-> <PUBCHEM_SHAPE_VOLUME>
-464.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001239.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001239.sdf
deleted file mode 100644
index 1f04fdf06fb068218b306fdf03ba2be5a4590e44..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001239.sdf
+++ /dev/null
@@ -1,586 +0,0 @@
-49830987
-  -OEChem-10062121553D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -7.7045   -0.8571   -1.1170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6555    4.9054   -0.5542 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9308    3.8767   -1.9935 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8217    5.1083   -0.4320 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2013    1.6598    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8568    2.2859    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0486   -2.7540    0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7323    2.8970    0.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1295   -1.7428   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8874   -4.1279   -0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0330   -3.1222   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2387   -0.7886   -0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0593    0.6161    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9449   -0.5748    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4104    0.5730    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2229   -1.6364    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5320    1.8357    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7573   -0.4886    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1283   -1.6795    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3435   -0.6420    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2815   -1.1092    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7542   -0.2410   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6298   -1.1755    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1026   -0.3074   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4210   -2.8811   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0404   -0.7746   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8818    3.0315    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8228    4.2254   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4277   -1.9406   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2012   -4.1713   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4995    1.6008    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0987    2.2114    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7944   -0.4437    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5401   -2.5776   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5472   -3.6322    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0110    3.5799    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9782   -1.4256    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0360    0.1257   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6722    2.4357    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3496   -1.5416    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4083    0.0083   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6341   -5.1521   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2224   -0.8884   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8256    0.1224   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 25  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  2  0  0  0  0
- 12 29  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 30 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830987
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-233
-143
-275
-110
-158
-292
-146
-268
-181
-242
-313
-280
-284
-195
-298
-172
-250
-272
-319
-135
-166
-229
-320
-227
-209
-71
-309
-321
-45
-104
-226
-301
-303
-230
-48
-218
-267
-82
-134
-124
-170
-49
-30
-212
-248
-239
-189
-245
-40
-291
-118
-176
-247
-315
-165
-304
-224
-123
-254
-296
-60
-308
-88
-312
-97
-23
-323
-72
-220
-261
-175
-144
-148
-214
-69
-306
-238
-289
-262
-276
-198
-54
-137
-232
-106
-259
-317
-288
-196
-163
-204
-173
-287
-98
-322
-281
-186
-19
-132
-109
-234
-156
-85
-99
-257
-127
-113
-76
-283
-121
-297
-151
-269
-182
-153
-81
-86
-84
-128
-310
-155
-191
-208
-59
-202
-316
-66
-188
-199
-91
-325
-63
-203
-14
-164
-237
-286
-161
-307
-162
-131
-142
-140
-279
-16
-228
-314
-194
-38
-64
-44
-89
-174
-116
-47
-210
-215
-326
-231
-96
-154
-57
-94
-114
-126
-184
-136
-108
-264
-241
-100
-152
-305
-53
-29
-302
-311
-10
-192
-25
-125
-235
-35
-324
-273
-271
-207
-300
-263
-107
-167
-193
-61
-318
-236
-266
-258
-6
-243
-20
-56
-293
-103
-8
-200
-34
-75
-83
-219
-37
-225
-190
-168
-145
-157
-206
-27
-253
-65
-179
-265
-80
-138
-112
-130
-159
-2
-295
-285
-197
-68
-205
-28
-4
-111
-299
-183
-129
-105
-18
-185
-15
-240
-92
-270
-255
-11
-282
-42
-177
-119
-211
-217
-95
-51
-101
-221
-9
-278
-122
-244
-3
-21
-13
-70
-222
-147
-32
-252
-274
-180
-141
-216
-24
-74
-93
-50
-213
-26
-150
-115
-90
-43
-260
-160
-149
-277
-256
-17
-171
-52
-251
-55
-46
-290
-58
-117
-73
-201
-139
-77
-223
-187
-5
-22
-12
-102
-41
-169
-249
-120
-178
-87
-133
-39
-36
-246
-31
-294
-62
-67
-79
-78
-7
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 -0.62
-12 -0.9
-13 -0.14
-15 0.08
-16 0.1
-17 0.44
-18 -0.15
-19 -0.15
-2 -0.34
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.72
-26 0.18
-27 0.57
-28 1.08
-29 0.72
-3 -0.34
-30 0.47
-33 0.15
-34 0.15
-35 0.4
-36 0.37
-37 0.15
-38 0.15
-39 0.45
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-5 -0.53
-6 -0.57
-7 -0.6
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 12 donor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-4 7 9 10 25 cation
-4 9 11 12 29 cation
-6 13 14 15 16 18 19 rings
-6 20 21 22 23 24 26 rings
-6 9 10 11 25 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-86
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C4B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.5585
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.791
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11045515 52 18266179418106417098
-11049842 53 17979906430698734360
-11445158 3 18343015602007518071
-11763715 3 17977975409007362518
-12160290 23 17263256459715694899
-12717326 69 11815598831835114469
-12788726 201 17469315942372112331
-13540713 5 18059870454570874713
-14117953 113 18338799031229703460
-14508225 48 18267862783272357931
-14556957 393 18046654234252147494
-15198563 99 18122910819914231596
-15439362 3 18338231691033533461
-15775530 1 17973171913104225123
-15950262 2 15215293281754098716
-16988056 13 18336251384592492645
-17899979 19 18334020523429950068
-1813 80 18341601569365440723
-18785283 64 18263643029464842211
-20101258 96 18193853547890094569
-21344244 246 18340204184791919814
-21365058 113 18410014295452949343
-21641784 216 18196387917982001662
-23559900 14 18335979844249540763
-24771750 20 18119538879486468878
-25147074 1 17918004867179680561
-3388396 114 18121252860133831710
-4015057 19 18334868199054473235
-4017518 198 18055636360105154228
-4046055 25 18196373615361013279
-4394409 98 18046639073297517916
-46194498 28 18261100911737548165
-5081480 168 18261940874397146189
-59444896 2 17556340286129482857
-6669772 16 18124598836477161884
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.81
-12.83
-6.28
-1.37
-18.25
-7.01
-0.01
--10.77
-5.62
--12.75
-2
-0.74
-0.81
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1200.895
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001257.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001257.sdf
deleted file mode 100644
index 30781d73d03aafcf0dcca524780d1a50d4b9605f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001257.sdf
+++ /dev/null
@@ -1,357 +0,0 @@
-11306240
-  -OEChem-10062121553D
-
- 64 67  0     0  0  0  0  0  0999 V2000
-   -3.6679   -0.8521   -1.2216 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9427   -0.9362    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7697   -1.1659    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9993    2.8087    1.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6729    2.5592    0.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2787    0.3374   -0.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5273    0.0661   -0.5045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2363    0.9626   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3320    0.0780   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5638    0.5650   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1077    0.1444   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1791   -1.5377    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9145   -2.1758   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9751   -0.9412   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6223    1.2811    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9886    2.1061    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5249    0.1476   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8676   -0.5112    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7275    0.8636   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8862    0.2727   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2644    2.3911    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2600   -0.4467    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1199    0.9278   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0826   -0.5377    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1599   -3.5506    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9781    0.8870    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1286    0.5510   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2256   -0.2512   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7524   -0.3217    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9435    0.0978   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1510   -0.2851    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7346   -1.1134    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1502   -1.0822    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9421   -1.4963    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4430    0.1578   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4764   -1.6336   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3810   -2.4958    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0643   -2.2194   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8566   -1.9519   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5399   -1.7406   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1261    0.9214    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7767    0.1669   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3932   -1.0746    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1442    1.3807   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0186    3.0086    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7811   -0.9797    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5945    1.4925   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7328   -0.3145    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1832    0.3988    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0921   -0.9555    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1695   -3.5239    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0895   -4.0048   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3516   -4.2276    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6611    0.8802   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5495    3.3884    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1406    2.1020    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6088    0.6460   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9425    0.7205   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8458   -1.4753    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0841   -1.3856    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9428   -2.1166    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3612    0.2526   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7373    1.1264   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2407   -0.5659   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 55  1  0  0  0  0
-  5 56  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 27  3  0  0  0  0
- 29 30  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 35  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11306240
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-37
-14
-28
-15
-21
-32
-16
-33
-29
-8
-24
-5
-31
-17
-34
-7
-36
-30
-6
-18
-26
-22
-19
-35
-3
-38
-13
-25
-23
-27
-4
-9
-40
-20
-42
-12
-10
-39
-41
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 0.04
-11 0.05
-12 0.27
-13 0.27
-14 -0.11
-15 0.07
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 0.16
-22 -0.15
-23 -0.15
-26 -0.07
-27 -0.2
-28 0.69
-29 0.12
-3 -0.81
-30 -0.15
-31 -0.14
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.14
-4 -0.62
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.9
-54 0.37
-55 0.4
-56 0.4
-57 0.37
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-61 0.15
-7 -0.55
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 5 16 cation
-5 1 8 9 10 14 rings
-6 11 18 19 20 22 23 rings
-6 29 30 31 32 33 34 rings
-6 4 8 10 15 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AC850000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.9869
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.86
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17275099501838702628
-10076449 9 17275102821231387001
-10162869 55 17821730542335190702
-10165383 225 15482670169696055277
-10299344 5 18408319966137275910
-10580692 12 18131351887425402142
-11135609 99 18337391651470635399
-12089408 11 18260830371948078292
-12664476 115 15985100812559425466
-13740195 50 18131067155734788187
-14117953 113 12107790704962329355
-14251764 46 17821449057982613757
-14428016 248 12319735877572926674
-14918687 75 18259983799608242350
-15247644 1 16877944931828044378
-15274700 256 18341331171267375418
-15392192 104 18411981344021602622
-15419008 47 16558740188937333304
-15510794 2 14996281389377691560
-17686467 74 18271801332713087752
-18335252 98 17917997152490177055
-20501277 279 16343986901344928207
-21057603 130 17822009838977895263
-21102433 48 18186798084627972667
-21360443 89 18201716293596894103
-21792961 116 18335132099936936629
-21895431 317 17894907387164939106
-232437 2 17967532371951550294
-23399689 5 10015588307807455699
-23576562 1 8069159105478242691
-3092352 35 18409449164769451546
-4017518 198 13984664750606029161
-4625314 4 12324255970402046310
-57828716 8 18040712580710907875
-58083652 198 16081382847398368764
-59521270 166 8790890674462019937
-59521660 218 17968386752664172756
-59682541 35 17561080306457737896
-6691757 9 18343025488420923755
-67123 10 18333449842128810950
-9663363 56 17917991664851482853
-9953998 17 16056874754283116439
-9962374 69 17748825246217406892
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.36
-41.87
-2.26
-1.37
-35.97
-0.25
-0.13
-23.87
--11.97
--5.79
--0.89
-1.2
--0.15
--2.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1484.747
-
-> <PUBCHEM_SHAPE_VOLUME>
-386
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001288.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001288.sdf
deleted file mode 100644
index abaca7ec52eb18e633654171c588c87cf9f3449f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001288.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-49831041
-  -OEChem-10062121553D
-
- 32 34  0     1  0  0  0  0  0999 V2000
-   -1.9596    3.5049   -0.5871 I   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1360   -0.0200    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1443   -2.7395   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5254    0.6573   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4467    1.3870    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1591   -0.1006    0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1209    1.2181   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7709   -1.8816    0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0608   -1.0775    0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5959    1.1887   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7249   -1.3877   -0.9013 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.9283   -0.4989   -1.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1348   -0.8591    0.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3528   -0.1248    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1347    1.1702    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4229   -0.6086    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2736    0.4546    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4116    1.5504   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6385    0.1868    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1142   -2.0196    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0056   -1.3695   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8911   -1.6583    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7413   -0.9879   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9191   -0.9471    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5418    2.0275    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0651    1.1244   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3510   -3.2657   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2204    0.3619   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9490    2.2181    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4866   -3.0205    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3081    2.1401   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5770    0.9455   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 20  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 20  2  0  0  0  0
- 10 19  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831041
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-151
-149
-61
-138
-107
-67
-102
-108
-79
-15
-104
-112
-30
-125
-72
-139
-147
-78
-56
-101
-152
-117
-25
-114
-53
-37
-19
-110
-36
-92
-40
-26
-134
-17
-113
-129
-130
-143
-70
-14
-49
-103
-98
-71
-2
-21
-88
-128
-45
-153
-3
-38
-123
-121
-76
-119
-10
-80
-29
-109
-8
-28
-118
-148
-43
-137
-62
-82
-34
-105
-9
-41
-122
-150
-23
-50
-57
-42
-133
-146
-97
-86
-13
-135
-7
-75
-68
-83
-51
-127
-93
-33
-111
-24
-32
-12
-46
-39
-11
-52
-85
-132
-73
-142
-44
-106
-89
-69
-5
-18
-87
-91
-100
-99
-58
-74
-22
-95
-120
-20
-115
-31
-141
-140
-81
-65
-126
-4
-145
-60
-64
-47
-35
-48
-144
-16
-55
-6
-84
-96
-77
-59
-94
-63
-136
-116
-27
-90
-124
-131
-54
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.03
-10 -0.9
-11 0.28
-12 0.28
-13 0.54
-14 0.28
-15 0.28
-16 0.11
-18 0.32
-19 0.41
-2 -0.56
-20 0.47
-27 0.4
-28 0.4
-29 0.4
-3 -0.68
-30 0.15
-31 0.4
-32 0.4
-4 -0.68
-5 -0.68
-6 0.31
-7 -0.71
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 hydrophobe
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 7 acceptor
-3 6 8 16 cation
-3 8 9 20 cation
-5 2 11 12 13 14 rings
-5 6 7 16 17 18 rings
-6 8 9 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.3219
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.485
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18337934720241691408
-10498660 4 18408046203819574781
-10608611 8 18340767027181163712
-10646746 165 18336825295376019948
-10871710 139 16394925419856302600
-11132069 177 18408605880939221193
-11715629 250 18341890753855744612
-12173636 292 18191303771967690357
-12236239 1 17313103073069730408
-12553582 1 18263379121320791573
-13140716 1 18191028000496480577
-13214271 11 18340761645608175895
-13965767 371 17101985617360744636
-14081887 123 18409726261760646201
-14178342 30 18188206503356629796
-15219456 202 18272371970710287306
-15375358 24 18413385453732465675
-15420108 30 16177116538005868842
-16752209 62 18190177884987784781
-16945 1 18336276673264517709
-17134986 127 17468759585309859717
-17980427 23 17968935426414509044
-18186145 218 18054794974851078005
-19049666 15 18198622129440041400
-192875 21 16877940564035837124
-19591789 44 16318389518941381309
-19784866 170 18412826923295032794
-20279233 1 18343586243598317563
-20510252 161 18339922589683018025
-20645477 56 18264773168805189977
-20645477 70 17346318146349390646
-20693207 138 18128835052889075102
-20715895 44 17678440992781689781
-23402539 116 18334286595815004486
-23557571 272 18408609170921171148
-23558518 356 18043819692900868851
-23559900 14 18338241470710860086
-2748010 2 18046914775183534717
-296302 2 18202562908036823467
-34934 24 18410004447224840331
-350125 39 17903363602323616273
-474 4 16444490063647238324
-495365 180 17702932635316453251
-5104073 3 18411422786843591507
-58051976 378 18409444765266608917
-6049 1 18201450120928996588
-621550 34 18272650164252576616
-6913067 236 18128235947805892846
-7364860 26 17977675534712183797
-81228 2 18189067433809306657
-9709674 26 18269276772426873695
-9925002 15 17408233029162753574
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-375.14
-8.03
-2.96
-1.11
-1.42
-1.55
--0.1
-1.03
-1.11
--2.05
--0.34
-1.35
-0.2
-1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.971
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001398.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001398.sdf
deleted file mode 100644
index 6de77fd07b555fdb71f7638af3e93eaeb6463813..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001398.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-49830453
-  -OEChem-10062121553D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-    2.4611    0.0667   -1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2756    2.7028    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0021   -3.9588    0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3231   -4.0970    0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9480   -2.5687   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2246    0.6369   -0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7315    2.8495    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2301    1.5794   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2290    3.0287   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5672    2.7133    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9775    4.1002   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7421    1.2721   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4214   -0.6916   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6021   -2.0131   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5067   -2.7310    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9479   -0.8840   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1347   -0.1407   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7841   -2.2006    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6845   -2.9113   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2652   -0.2834   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3996   -1.0812   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3996    1.0928    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6683   -0.5027   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6683    1.6714    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8027    0.8736    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1253    1.4767    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8000    0.7071   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4617    1.6563   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3946    3.1476   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6381    3.9149    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8103    2.1618    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0565    1.8055    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0136    3.5675    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5133    2.6713    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4057    5.0099    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0303    4.1984   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9209    4.0727    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1386    2.0734   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4770    1.1650    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0044    0.8678   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5902   -2.8033    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4920   -4.7460    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3428   -2.1518   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5481    1.7499    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7246   -3.2169   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1860   -1.6566   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5035   -1.1802   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7480    2.7448    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1586    1.0348   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1937   -0.3664   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 45  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 49  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830453
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-12
-23
-42
-4
-16
-50
-15
-24
-36
-10
-31
-35
-6
-51
-34
-40
-26
-29
-5
-39
-32
-14
-49
-7
-3
-28
-11
-21
-9
-33
-2
-47
-37
-17
-8
-19
-13
-48
-22
-43
-25
-46
-44
-27
-18
-41
-20
-30
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-12 0.28
-13 0.08
-15 -0.15
-17 -0.15
-18 -0.15
-19 0.37
-2 -0.57
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.09
-26 0.54
-3 0.3
-4 -0.71
-40 0.15
-41 0.15
-42 0.27
-43 0.15
-44 0.15
-45 0.4
-46 0.4
-47 0.15
-48 0.15
-49 0.37
-5 -0.88
-50 0.37
-6 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-3 4 5 19 cation
-4 7 9 10 11 hydrophobe
-5 3 4 14 15 19 rings
-6 13 14 15 16 17 18 rings
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.7904
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.836
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410575115013648079
-10411042 1 17761209913044025602
-10595046 47 18413386532607897239
-10835480 77 18335135363885974981
-11135609 127 18267293254320946733
-12107183 9 18262785398628795616
-12166972 35 18055914290631234555
-12236239 1 18124595289419984327
-12293681 160 17917437565696745552
-12403259 327 15647060416386256340
-12769317 202 18343294894613476496
-12788726 201 17346323627339954073
-12925494 130 18338231682844077650
-12930653 34 18264213684558275026
-13140716 1 18333449850571812618
-13540713 4 18264227935523838666
-138480 1 18193557757803307470
-13878862 14 18190442880159384589
-13955234 65 18263084323129273451
-13965767 371 18040707104537525308
-14461889 52 18114471153860052731
-14739800 52 18273207586826259729
-14790565 3 18265617778081662949
-14849402 71 18337113376286459104
-15230672 131 18263367053544222172
-15420108 30 18337662131209982686
-15664445 248 17984433944931148190
-15890870 6 18338237184133837436
-15927050 60 18339924934756565934
-17980427 26 18339067246961987358
-18681886 176 18198056967537089634
-20554085 129 17988349473493649360
-21033648 144 18334289856291216855
-21033648 29 18197210563259939856
-21049683 118 18194661873736246096
-21133410 127 18040997319536418188
-212916 134 18196642111510849872
-21304253 13 18194678160432131818
-21859007 373 17170097159072097069
-22122407 14 18125174740669542561
-22149856 69 18117303444690178321
-23559900 14 18266456516802006323
-23569914 2 17390183171947771261
-23845131 108 18334015033517772931
-23929065 36 17694767919767074242
-249999 5 18409446956048355842
-283562 15 17976814616617668015
-2838139 119 18058727051913047756
-3246875 12 18337956817737704299
-3298306 158 18201153377270001224
-3411729 13 18408038511670213282
-34797466 226 17918002650876387269
-350125 39 18263366888837305367
-376196 1 18200032979532483478
-4058900 60 18337963371378218008
-5104073 3 18260836964875787755
-5372103 7 14979092844001390040
-5385378 56 18409167701427338272
-57091435 61 18412263947482701937
-57124632 79 18337380565864619104
-6697151 62 17539382364261357343
-67856867 119 18338795620249865799
-7288768 16 18114178700187628571
-77188 2 17833550094470693390
-84936 182 18342177756660788408
-9849439 229 18190749811016816260
-9896288 288 17828202431101790834
-9981440 41 18263364857323263803
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.41
-14.68
-5.28
-0.84
-12.36
-2.44
-0.17
--18.61
-0.67
--7.3
-0.95
--0.79
--0.21
-0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1090.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001451.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001451.sdf
deleted file mode 100644
index aca26ee72235a19d425f5eeefee8c14f0172347a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001451.sdf
+++ /dev/null
@@ -1,477 +0,0 @@
-49830651
-  -OEChem-10062121553D
-
- 77 80  0     0  0  0  0  0  0999 V2000
-    0.8704   -5.3372   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7513    3.1895   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4909   -0.0322    0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8093    0.1918    0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2998    1.0339    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8674   -1.7698   -0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0859   -3.4144   -1.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9158    1.6569   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1637    2.0813   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8600    1.4536   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2916    2.5363   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4293    1.1822   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3966    3.3541    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5839    2.0309   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7135    1.0377    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0449   -1.2782    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8733   -2.8726   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2325   -4.2205   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2711   -3.0625   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8474   -4.0695   -2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2104   -2.0494    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7654   -3.2949    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4345   -1.7527    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8947   -4.0993   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1551   -3.7693    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9898   -2.9983    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4185    2.0776   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9706   -1.9290    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3374   -1.1077   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0968    2.3816   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2519    2.1412    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4169    2.9053    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0902    3.3613   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2766    1.1591    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3922    3.8873   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2357    4.1127   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5720    2.6647    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4331    0.9336    2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5786    1.6849    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2629    3.0037   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1811    1.6806   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5142    3.2644   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3584    1.7182   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4001    0.2831   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4737    0.8580    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3673    3.8178    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6224    4.1082    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3631    3.0970    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3414    3.0294   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2473   -2.3327   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9056   -2.2688   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1631   -4.8329   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8762   -4.7606   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8789    0.1701    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9067   -3.6495   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1589   -3.6546    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8996   -3.4704   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4531   -5.0563   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9555   -1.6789   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0810   -1.1631    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0870   -2.4003   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8157   -4.7348    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2917   -3.3668    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0018    0.7826    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4376   -0.9646    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7478   -2.6002    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6047   -2.3308    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8048   -0.1473   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5145   -0.8677   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0745   -1.7106   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2293    3.5442   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4148    0.5463    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2767    4.4849   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2336    4.8687   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4791    3.2395    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4395    0.1715    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4788    1.5081    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 64  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 49  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 55  1  0  0  0  0
- 19 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 59  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 60  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 29 70  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  2  0  0  0  0
- 33 36  1  0  0  0  0
- 33 71  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 72  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 73  1  0  0  0  0
- 36 74  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 75  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 76  1  0  0  0  0
- 39 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830651
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-81
-125
-20
-132
-87
-137
-67
-21
-118
-60
-25
-129
-119
-48
-75
-34
-78
-110
-65
-95
-114
-4
-58
-91
-59
-140
-85
-135
-100
-136
-83
-12
-113
-50
-26
-42
-53
-117
-23
-145
-96
-97
-93
-127
-101
-86
-102
-108
-99
-134
-123
-131
-89
-109
-88
-47
-27
-80
-92
-31
-71
-10
-120
-144
-121
-45
-40
-8
-133
-19
-79
-49
-64
-111
-29
-57
-128
-17
-70
-38
-115
-61
-141
-139
-98
-30
-72
-104
-15
-68
-3
-43
-122
-62
-24
-90
-32
-28
-63
-116
-11
-76
-36
-33
-13
-18
-138
-103
-130
-55
-44
-66
-7
-5
-16
-35
-56
-6
-39
-2
-142
-46
-94
-9
-52
-73
-51
-143
-69
-77
-107
-37
-74
-14
-105
-41
-106
-22
-112
-124
-126
-82
-54
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-19 0.27
-2 -0.57
-20 0.3
-21 -0.15
-22 0.09
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 0.69
-28 0.27
-29 0.27
-3 0.59
-30 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.71
-49 0.15
-5 -0.49
-54 0.37
-59 0.15
-6 -0.81
-60 0.15
-61 0.37
-62 0.15
-63 0.15
-64 0.37
-7 -0.73
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 21 22 23 25 26 rings
-6 30 31 32 33 35 36 rings
-6 31 32 34 37 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AFB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.4333
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.972
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18261394403885488570
-10190206 1 18265330789083693836
-10290309 65 18267028254047811045
-10815517 723 18195810901757283180
-11007060 377 18197506336214290920
-11136131 41 18187916254173723586
-11204353 107 18410006645921795288
-11434127 23 17458635561144998289
-11991303 11 18265916794590553660
-12788726 201 18269545207977961910
-13165053 182 16596200828889325540
-14026016 164 18195246852424096175
-14294032 229 18410853304983546304
-15001296 14 18410575046246224335
-15250474 111 18337659841833645145
-15264996 163 18122057865527669999
-15297060 5 17417266453657570131
-15781502 409 18270698458526462868
-161222 619 17909547260308809767
-1979834 28 17767390297524621906
-20764821 26 18196645199481748031
-21133410 58 17325748303009001997
-21133410 62 18042669775885982679
-50080093 196 18335130995445533371
-50677037 204 17835802271877198632
-6036956 94 18337099095683847821
-6176135 31 18125436411403916331
-6608658 132 18127958909942726951
-6695519 79 18340217340293242008
-9658208 31 18339650053224489640
-9982175 49 18043539527715675853
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-760.98
-15.91
-7.84
-1.96
-9.21
-5.9
--0.51
--13.3
--1.2
--2.54
-2.6
--0.91
-1.07
--3.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1621.883
-
-> <PUBCHEM_SHAPE_VOLUME>
-424
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001477.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001477.sdf
deleted file mode 100644
index 5c12e63d79e13e4ccb27a66f9bfec41e8feb652b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001477.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-49830495
-  -OEChem-10062121553D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    1.3703    3.6426   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3984    0.3378   -0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4119    3.5711    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5345   -2.3468   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0757    0.8329   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3010    0.3989    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7022   -1.0579   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1744    2.2046    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9875   -0.0699   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1901   -1.2741   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5512    1.7705    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4879    2.6735    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4041   -0.5371    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8944   -1.3363   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8662   -1.4120    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9138    3.1741    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6186   -0.1804   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2538   -1.7977    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2749   -1.5366   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2467   -1.6121    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9510   -1.6743   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6432   -1.1129   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3395   -2.6579    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2696   -1.5817    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2857   -1.5258   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7968   -1.1359   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1539    1.0139   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5559    2.1806    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6955    3.7400    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3796   -1.2283   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3292   -1.3632    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7947    0.7739   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3469   -2.1302    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8235   -1.5845   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7732   -1.7187    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0258   -1.8298   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6080   -0.8868   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2766   -3.6497    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1651    4.2476    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0459    3.2031    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 39  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 22  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 31  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830495
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-9
-14
-15
-10
-5
-16
-12
-4
-6
-3
-11
-7
-13
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.14
-11 -0.15
-12 -0.15
-14 -0.15
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.87
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-26 0.15
-27 0.4
-28 0.15
-29 0.15
-3 -0.8
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.62
-40 0.37
-5 0.1
-7 0.51
-8 0.09
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-6 10 14 15 19 20 21 rings
-6 4 13 17 18 22 23 rings
-6 5 6 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.714
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410575124099331349
-10411042 1 18410856568340565439
-1100329 8 18340773624863471129
-11045515 52 17968661519064990660
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-11265709 11 18410014316822153881
-11578080 2 17604690232130116204
-11963148 33 17617373330843488119
-12166972 35 17749112179907958790
-12342043 65 17487905506492717134
-12516196 113 18412824685680725722
-12553582 1 18336557027260253475
-12788726 201 18189051988816747418
-13009979 54 18130802165449396761
-13533116 47 18198064888437283419
-13540713 4 18264189453123034917
-13540713 5 18269856327399471289
-13631057 29 18337390444584909482
-14790565 3 17402895523049711233
-14866123 147 18267589005726355145
-15042514 8 18267021644134632170
-15352361 1 18410573985378713715
-15927050 60 17693377050806394684
-17138139 8 17676764370250433410
-17492 89 18122625230876633651
-17686467 74 18410288104740971122
-1813 80 18272941509185544142
-18222031 100 18343021094774641062
-20567600 70 18335979865302299650
-20693207 138 18114455764791692871
-21033648 29 17274523339817286539
-21728266 224 18115861906914435858
-2297311 6 18271251513054510110
-23366157 5 18115313408988278501
-23557571 272 18056768628635711156
-23559900 14 18336819901113289609
-249999 5 18125999614296619592
-25147074 1 18339943561971556817
-3004659 81 18113337517942039214
-314173 85 18343587308697485443
-329604 57 18408046212715484046
-335352 9 18409727332220073797
-3421961 26 18339922744090356801
-4280585 95 18334568032015521304
-5104073 3 18272089396195614865
-5486654 36 18336561455819571577
-59755656 215 18192993953020051716
-621550 5 17774724156673544536
-6371380 46 18335135363885331657
-6669772 16 17837220633783402988
-6823239 73 18338222830272961224
-7970288 3 18410572877061549175
-8863177 126 17897179128976139787
-9709674 26 18045499974802933507
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-452.52
-12.96
-4.03
-1.02
-3.95
-4.23
--0.01
--14.57
--0.95
--0.7
-0.42
-1.09
--0.11
-0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-989.513
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001485.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001485.sdf
deleted file mode 100644
index 2d2653e18477317899f36f8ed660039dff6ed580..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001485.sdf
+++ /dev/null
@@ -1,451 +0,0 @@
-49830348
-  -OEChem-10062121553D
-
- 68 72  0     1  0  0  0  0  0999 V2000
-   -2.7293   -0.9346    1.2517 S   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3520   -0.8344   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9074   -0.8109   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0800    0.2337   -0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0877    0.2582    0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6395   -2.3900   -0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0722    2.8749   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2533    2.6267   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2140    0.3428    1.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4693    0.1212    0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3368   -0.1652   -1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6893    1.2786   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6294    0.5392    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -0.3980    0.0439    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8837    0.5884   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0601    2.1493   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0406    0.1199    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8456    0.6441    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2040   -1.1544   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1333    1.0952   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0377   -1.0187    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3351    2.4345   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8222   -0.4696   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6502    0.7834    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8227    0.2677    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2132   -0.3958    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0412    0.8572    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4011   -3.3198    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2946   -2.8397   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1746   -0.1829    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7033   -0.2182    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9023    0.1724    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7208   -0.9437   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1361   -0.8884   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1186   -0.1627    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9372   -1.2787   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4372   -1.2471   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9881   -0.6469   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7353    0.6114   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5783    0.7510    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5252    1.7814   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0259    0.8395   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4557    1.6366   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6003   -1.8476    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0878    3.0769   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3614   -0.9892   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0555    1.2494    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7468   -0.8765   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5027    1.3780    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3741    3.4891   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0675    2.1549   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5313   -4.2559    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3858   -2.9260    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8405   -3.5109    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3319   -3.8993   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8787   -2.2948   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6476   -2.7155    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5840    0.8424    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5389    0.6504    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9026    0.7377    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8381   -1.2827   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.0461    0.1456    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9394   -1.8460   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.7848   -2.2143   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3416   -1.3080   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.2019   -0.4922   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
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-  2 21  2  0  0  0  0
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-  4  5  1  0  0  0  0
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-  5 20  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 52  1  0  0  0  0
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-  9 60  1  0  0  0  0
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- 39 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830348
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-85
-14
-64
-95
-79
-99
-78
-75
-4
-98
-73
-60
-81
-76
-56
-40
-104
-93
-77
-61
-89
-21
-57
-113
-35
-74
-108
-24
-105
-82
-80
-100
-112
-88
-96
-110
-67
-106
-18
-91
-53
-90
-59
-41
-84
-58
-47
-107
-8
-111
-20
-28
-103
-11
-101
-62
-17
-83
-39
-102
-87
-9
-50
-109
-6
-22
-72
-29
-38
-86
-16
-42
-97
-36
-65
-34
-70
-32
-15
-26
-63
-19
-43
-7
-71
-25
-30
-92
-12
-55
-48
-49
-94
-13
-44
-52
-66
-46
-68
-54
-5
-23
-31
-45
-27
-51
-3
-69
-2
-10
-37
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.08
-10 -0.55
-11 0.32
-12 0.05
-13 0.04
-15 -0.05
-16 -0.05
-17 -0.3
-18 0.41
-19 0.05
-2 -0.57
-20 0.14
-21 0.57
-23 -0.11
-24 0.16
-25 -0.15
-26 -0.15
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.3
-31 0.3
-32 0.69
-33 0.12
-34 -0.15
-35 -0.15
-36 -0.14
-37 -0.15
-38 -0.15
-39 0.14
-4 0.31
-41 0.15
-42 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-6 -0.66
-60 0.37
-61 0.37
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.62
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 8 donor
-1 9 donor
-3 7 8 18 cation
-5 1 13 14 16 23 rings
-5 4 5 15 17 20 rings
-6 19 25 26 27 28 29 rings
-6 33 34 35 36 37 38 rings
-6 7 12 13 14 18 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859CC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.7277
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18343302548450679688
-10168742 298 18341901779786088390
-10674148 151 10447926170198104806
-11408170 108 15338849625778925742
-11456790 92 11023821799221210803
-12013929 2 18059850642018976689
-12089408 11 17603864460733138376
-12522641 33 16443064985589181194
-12559415 141 17131843071126142158
-12664476 115 16515683347599733652
-13553643 46 12107788497286479726
-14118638 360 18115306662559325784
-14202775 3 17846786191929897894
-14344974 52 18261672658311629008
-15061470 23 14056723457472593430
-15065858 18 18130785647337173456
-15247644 1 17846498136314275142
-15461852 350 18260546723121700087
-15510794 2 18060703896984929706
-15538507 75 10447936036898845228
-16728433 110 17060050468190971128
-16992752 21 18187361009212276285
-1754911 235 17022902354342018830
-1818759 1 16558750101420878758
-20105231 36 17346876758359534078
-20580484 106 10592042449163823319
-21362267 2 14057007182954756486
-21362267 20 16271916151379588958
-21362267 313 9222965755526100532
-21792961 116 16271924892529201873
-232437 2 16773796987806684014
-23576562 1 17241331421191356287
-249057 3 18186525419440717912
-306946 40 11963388557299803414
-335352 9 17676206875121027376
-4017518 198 18272929423818408871
-4353968 344 18113897152824325909
-44389302 135 13830132776778886676
-4516262 110 14996002138951499632
-45377200 153 18343016731014678107
-4760202 170 14707215444218155022
-5028188 123 18411140203902642957
-54039377 194 16917347026447284696
-6126387 218 10737289047932537944
-636775 8 18409167723308051359
-6673363 416 18259704480051610621
-6691757 9 17603879883253615752
-9937071 3 17203611484883751134
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-759.85
-45.25
-2.29
-1.58
-69.93
-0.47
--0.12
-27.84
-20.08
--6.25
-0.53
-1.13
--0.08
-3.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1652.047
-
-> <PUBCHEM_SHAPE_VOLUME>
-419.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001539.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001539.sdf
deleted file mode 100644
index a3333a47af24ddfb9e37fed54704d40f4ba41c23..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001539.sdf
+++ /dev/null
@@ -1,180 +0,0 @@
-13452859
-  -OEChem-10062121553D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-    3.0328   -0.5142   -0.0438 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6143    1.4841   -0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8892    1.0449   -0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7865   -2.0396    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6764   -2.0589   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4187   -0.6973    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7065    0.4791   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6820    0.5005    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3417   -0.7128   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5642    1.6050    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7631   -0.2829    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8814    1.1920    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7896   -2.2813    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3689   -2.8161   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6731   -2.3010   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2350   -2.8503    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2701    2.6441    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6574   -0.8878    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4490    2.4796   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7657    1.8105    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13452859
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.08
-10 -0.15
-11 0.14
-12 -0.11
-17 0.15
-18 0.15
-19 0.27
-2 0.3
-20 0.15
-3 -0.71
-4 0.18
-5 0.18
-6 -0.18
-7 -0.15
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 donor
-1 3 acceptor
-5 1 8 9 10 12 rings
-5 2 3 6 7 11 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00CD463B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-16.2098
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.521
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1 1 18340204098628804030
-10608611 8 18410853286996523032
-10967382 1 18410856555365927778
-12423570 1 7826687163761275511
-13380535 21 18265911317968888044
-13380535 76 18410852170188806126
-14325111 11 18410855481687602188
-15775835 57 18408609183848303424
-16945 1 18411420583372107558
-193761 8 17329991811768577613
-19973954 147 18265336281845756904
-20201158 50 18340486668727125510
-20645476 183 17823154448237117326
-20871998 184 18054235598231488287
-21040471 1 18338517542381036372
-21501502 16 18339078319165564366
-23235685 24 18410849966886219144
-2334 1 18194683897843157798
-23402655 69 18196920099195922357
-23463225 33 18334853862542880682
-23552423 10 18044093677502074878
-23559900 14 18271536368840486892
-241688 4 17187570438456312258
-25 1 18337955567253420053
-2748010 2 18266744764688493326
-369184 2 18343020038038346505
-5084963 1 18202562886472244824
-528886 8 18411413999334825560
-53812653 166 18340767048687460504
-63268167 104 18268714900467636323
-6333449 129 18267864067451573266
-7364860 26 18198623224709754710
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-240.84
-4.31
-2.04
-0.63
-0.24
-0.56
-0
--1.13
-0
-0.03
-0
-0.05
-0.04
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-528.912
-
-> <PUBCHEM_SHAPE_VOLUME>
-133.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001547.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001547.sdf
deleted file mode 100644
index a18aaa52d9d3e4b6bea67b620441fdd4acefa613..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001547.sdf
+++ /dev/null
@@ -1,498 +0,0 @@
-25016361
-  -OEChem-10062121553D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-   -0.5107   -2.3974   -1.7851 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2666   -4.8331    1.1670 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7379    0.4235   -0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3958    1.1728    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6954   -1.0012   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3163    1.6786    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0469    1.1378    0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9608    1.8026   -0.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1756    2.5288    1.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8217    1.0049   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2269    0.5646    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4104    0.9261   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2415    0.1906   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4361   -0.7740    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5633    0.5567   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0774    1.2625    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8771    0.1766   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2559    2.4452   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4828   -1.8207    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8182    2.4883    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4873   -0.5196   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1205    1.7871    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1526    1.9927    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0645    2.7553   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0466   -2.6068   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0097   -2.0521    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0897   -0.9493   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0165    2.6107    2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8819   -3.6246   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9382   -3.0701    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3743   -3.8563    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1692   -0.1232   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6804    1.2972   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6231   -0.8709   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1886    0.5634   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8891    0.1732   -3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3600    3.0291   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2425    2.4643   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5466    2.9545   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1339    2.1206    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1447    3.2590    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5138   -0.1366   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4570   -1.3727   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0585    2.0805    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4295    3.7768   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6294    0.4720   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3226   -1.4579    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0886   -0.0987   -3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7926   -1.6962   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0883   -1.3913   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0553    3.2053    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2218   -4.2365   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3207   -3.2519    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 15  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 27  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25016361
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-133
-154
-202
-7
-112
-31
-88
-105
-57
-18
-61
-5
-102
-66
-129
-65
-49
-119
-139
-64
-96
-86
-19
-148
-183
-200
-114
-198
-143
-177
-51
-216
-4
-35
-173
-101
-72
-23
-140
-42
-171
-149
-187
-220
-48
-189
-211
-108
-93
-3
-168
-98
-60
-217
-83
-193
-99
-54
-156
-55
-225
-56
-58
-134
-190
-52
-184
-214
-95
-166
-196
-128
-174
-150
-152
-203
-106
-81
-195
-125
-75
-208
-191
-176
-26
-85
-132
-126
-155
-127
-120
-122
-197
-110
-181
-30
-207
-188
-141
-103
-178
-212
-206
-111
-116
-159
-218
-115
-205
-107
-53
-94
-22
-165
-169
-87
-92
-209
-164
-180
-118
-153
-44
-14
-20
-192
-82
-113
-167
-2
-224
-15
-121
-157
-185
-163
-59
-39
-147
-222
-11
-170
-104
-32
-210
-109
-138
-201
-204
-37
-145
-80
-213
-12
-215
-186
-84
-199
-219
-130
-25
-136
-135
-100
-175
-70
-160
-151
-8
-161
-89
-90
-46
-142
-117
-162
-50
-76
-16
-10
-172
-123
-34
-131
-71
-24
-27
-144
-194
-182
-63
-6
-146
-158
-40
-29
-79
-28
-124
-221
-223
-77
-179
-91
-67
-78
-74
-47
-97
-9
-62
-73
-21
-43
-41
-68
-33
-137
-17
-36
-69
-38
-45
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.28
-11 -0.2
-12 0.37
-13 0.1
-14 0.17
-15 0.47
-16 0.36
-19 0.05
-2 -0.19
-20 -0.18
-21 0.06
-22 0.72
-23 -0.15
-24 0.02
-25 0.19
-26 -0.15
-28 0.16
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.19
-4 0.33
-40 0.4
-41 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-5 -0.57
-51 0.15
-52 0.15
-53 0.15
-6 -0.87
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 27 hydrophobe
-1 3 acceptor
-1 3 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 10 17 18 hydrophobe
-3 4 5 13 cation
-4 6 7 9 22 cation
-5 4 5 11 13 14 rings
-6 19 25 26 29 30 31 rings
-6 4 8 13 15 20 24 rings
-6 7 9 16 22 23 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017DB82900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.5345
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.091
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18267036123471889315
-10675989 125 18339652127197912184
-107951 10 17604158133053148418
-11578080 2 17390264496936359193
-12788726 201 17177705031663234419
-13257819 37 18042412493984575519
-133893 2 17970052362697971025
-13540713 5 18196646303588867065
-140371 6 16611360959378269299
-14713325 29 17969241060529414665
-14931854 50 18271537429037870420
-15163728 17 17604448322096152021
-15463212 79 17969223524457753312
-15775530 1 17553202512025089408
-20465049 17 18201438120922155871
-20642791 178 18121494657638424977
-21133410 230 17609256563955152306
-21781051 124 18189335839464461971
-22393880 68 18130495393125965781
-23366157 5 17970897878592195683
-23419403 2 17319620844396310987
-23559900 14 17987801963885041808
-3298306 158 18411982459847507498
-44802255 64 17750533930310698494
-474144 1 18195244416993029534
-5265222 85 18264498450223590188
-57527295 17 18202569470667782525
-6669772 16 17986092214343831824
-81228 2 17261016144866079155
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-587.66
-10.37
-4.88
-2.55
-0.83
-5.39
-0.3
--6.69
-10.84
-2.38
--2.4
-1.93
--0.47
--1.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1287.734
-
-> <PUBCHEM_SHAPE_VOLUME>
-320.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001584.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001584.sdf
deleted file mode 100644
index e5f5491505a074d0ead92c1ed0443e82a36d209a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001584.sdf
+++ /dev/null
@@ -1,440 +0,0 @@
-49831007
-  -OEChem-10052120443D
-
- 81 85  0     0  0  0  0  0  0999 V2000
-    3.3311    5.8236    2.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5828    3.9944   -1.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4756   -0.7080    2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8217   -2.6803   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4554   -4.5281   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7923    4.2548    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0901   -1.0750    0.9340 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3450   -4.9157   -0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6562   -2.0498   -0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7195    0.0709   -1.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0309    2.2117   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0482    1.4832   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7633    3.7487   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4916    1.9837   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0391    1.8057   -3.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3587    3.6919    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8943    5.7133    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9602    1.7687    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2158    0.5173   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1105    4.4118    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6187    6.3410    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2074    0.1221    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0397    1.0881    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2953   -0.1632   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1615    3.5214   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1555   -2.8268    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9212   -2.1403    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3124   -3.2449    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0004   -1.7626    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2266   -0.6027    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0522    2.0577   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5354   -2.7973   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4817   -2.4112    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2938   -4.4549   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1530   -3.1355    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9264   -1.8076   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0029   -2.0713    2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4987   -4.1560   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9262   -2.7577    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1158    1.2763   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7750   -0.6558   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8861    1.4123   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9827   -0.1071   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2143   -6.2465   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4672    4.2826   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8662    4.1719   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7482    3.9705   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2170    2.4953   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7394    0.9156   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6402    2.3608   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7849    2.3832   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0679    1.9946   -3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2909    0.7467   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1729    2.6180    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1876    3.8524    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7449    5.9718    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1043    6.0827   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5950    2.5169    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2484    0.2505   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2479    4.2024    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8618    4.0765    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7403    7.4250    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7653    6.1507    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9835    1.3293    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6974   -0.9340   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0178   -0.8678   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4731   -1.4461    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4516   -5.1323   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9837   -3.6703    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0525   -1.9003   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2258   -0.7672   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7972   -1.8236    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9274   -3.0001    4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0511    1.7356   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4650   -2.5600   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0216    1.9687   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8082   -0.7233   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0958   -6.5125   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0937   -6.9799   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3357   -6.2654   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8236   -2.4213   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 30  2  0  0  0  0
-  4 36  1  0  0  0  0
-  4 81  1  0  0  0  0
-  5 38  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 66  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 75  1  0  0  0  0
- 10 41  2  0  0  0  0
- 10 42  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 15 53  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 54  1  0  0  0  0
- 16 55  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 56  1  0  0  0  0
- 17 57  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 58  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 59  1  0  0  0  0
- 20 60  1  0  0  0  0
- 20 61  1  0  0  0  0
- 21 62  1  0  0  0  0
- 21 63  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 64  1  0  0  0  0
- 24 65  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 35  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 36  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 34  2  0  0  0  0
- 29 37  2  0  0  0  0
- 31 40  1  0  0  0  0
- 31 42  2  0  0  0  0
- 32 33  2  0  0  0  0
- 32 38  1  0  0  0  0
- 33 67  1  0  0  0  0
- 34 68  1  0  0  0  0
- 35 39  2  0  0  0  0
- 35 69  1  0  0  0  0
- 36 70  1  0  0  0  0
- 36 71  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 72  1  0  0  0  0
- 39 73  1  0  0  0  0
- 40 43  2  0  0  0  0
- 40 74  1  0  0  0  0
- 41 43  1  0  0  0  0
- 42 76  1  0  0  0  0
- 43 77  1  0  0  0  0
- 44 78  1  0  0  0  0
- 44 79  1  0  0  0  0
- 44 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831007
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-85
-50
-70
-57
-6
-93
-63
-77
-25
-45
-37
-36
-16
-82
-33
-17
-87
-67
-79
-27
-90
-84
-61
-31
-35
-60
-83
-26
-75
-89
-39
-34
-8
-53
-56
-81
-69
-51
-10
-92
-73
-46
-64
-74
-3
-68
-66
-20
-7
-52
-15
-23
-40
-91
-71
-38
-88
-65
-11
-19
-14
-54
-62
-30
-47
-12
-13
-78
-48
-80
-49
-22
-4
-28
-41
-5
-29
-43
-76
-72
-86
-9
-32
-59
-21
-58
-18
-24
-44
-42
-2
-55
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.56
-10 -0.62
-11 0.14
-12 -0.14
-16 0.3
-17 0.3
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.28
-21 0.28
-22 0.09
-23 -0.15
-24 -0.15
-25 0.54
-26 0.03
-27 -0.14
-28 -0.03
-29 0.12
-3 -0.57
-30 0.54
-31 0.09
-32 0.11
-33 -0.15
-34 -0.04
-35 -0.15
-36 0.42
-37 -0.15
-38 0.62
-39 -0.15
-4 -0.68
-40 -0.15
-41 0.41
-42 0.16
-43 -0.15
-44 0.3
-5 -0.57
-58 0.15
-59 0.15
-6 -0.66
-64 0.15
-65 0.15
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.55
-72 0.15
-73 0.15
-74 0.15
-75 0.4
-76 0.15
-77 0.15
-8 -0.47
-81 0.4
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 7 donor
-1 9 donor
-3 9 10 41 cation
-4 11 13 14 15 hydrophobe
-6 1 6 16 17 20 21 rings
-6 10 31 40 41 42 43 rings
-6 12 18 19 22 23 24 rings
-6 26 27 29 35 37 39 rings
-6 8 28 32 33 34 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-161.339
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 18264204699887696621
-11146346 40 18271233951187119985
-11386260 185 18197502826804082222
-11399510 152 17316778869591528026
-11478447 147 18410004421545000205
-11479125 193 18408882962581223701
-11621639 179 18261405460038001390
-12539747 72 17385448726438462251
-15082195 135 18270113505523882587
-15274700 147 17400372633547383055
-15320295 198 18261970595191045030
-15400415 2 18125450953889477968
-15530120 55 18130210619857050079
-15705408 1 16765945164398645559
-15721738 15 18343301504694973760
-19053607 189 17895768420506381156
-19304152 47 17181105843578579000
-21033648 29 17095820827968807659
-23516275 100 18040997323883951157
-23569914 2 17896855790878886917
-3146122 72 18335134272921901829
-3525247 18 18190459544448883413
-376196 1 18263372528647232922
-4760202 170 18193830453983183029
-56611832 157 12220449548594498833
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-851.25
-22.86
-10.09
-2.76
-49.41
-5.93
--1.31
-30.09
-14.15
--21
--0.19
-2.8
--0.71
-7.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1844.547
-
-> <PUBCHEM_SHAPE_VOLUME>
-462.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001613.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001613.sdf
deleted file mode 100644
index dfd9049dd89c26a869a03c21f536acf8399b6d3a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001613.sdf
+++ /dev/null
@@ -1,162 +0,0 @@
-21609265
-  -OEChem-10052120443D
-
- 16 17  0     0  0  0  0  0  0999 V2000
-   -3.6761   -1.1057   -0.0075 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0772   -2.0305    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8049    1.4343   -0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5567    0.2739    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3773   -0.3662   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4784    1.0237    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7557   -0.8576    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8238   -1.0434   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6655    1.7956    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9813   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9035    1.1411    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1391    2.2839    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8578   -2.1269   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6165    2.8792    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5670    0.3341    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8106    1.7417    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 16  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21609265
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.11
-10 0.11
-11 -0.15
-12 0.4
-13 0.15
-14 0.15
-15 0.37
-16 0.15
-2 -0.57
-3 -0.52
-4 -0.41
-5 0.09
-6 0.1
-7 0.54
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-5 3 4 5 6 7 rings
-6 5 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0149BB3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.8467
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-32.042
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12032990 46 18410300237153527191
-12897270 3 18409730702730144781
-14128692 85 18339086977708746470
-14325111 11 18410573989905477761
-161256 15 18411701001781601716
-16945 1 18338517550823427297
-193761 8 18338517409121232993
-19973954 147 18338798914104627501
-20201158 50 18262517104062508739
-20645477 70 18411412930479397407
-20871998 184 18058161739547940879
-20871998 22 18270970029023894438
-21040471 1 17906453221080905440
-21501502 16 18338521841490468297
-21501925 9 18337377288524945586
-23552423 10 18261116231453246046
-23559900 14 17549540705246731758
-241688 4 18263926540271862417
-2748010 2 18339075991124465541
-5084963 1 18272368633578519339
-528886 8 18195242449692019913
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-216.49
-4.36
-1.9
-0.61
-2.5
-0.07
-0
--1.6
-0.01
--0.39
-0
-0.1
-0
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-461.072
-
-> <PUBCHEM_SHAPE_VOLUME>
-125
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001641.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001641.sdf
deleted file mode 100644
index 31068872edcec61451e99e10d2e83e7d9e45796d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001641.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-44186879
-  -OEChem-10052120443D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -3.9686    2.0197   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6293   -0.5420    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5893   -1.4284   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2911   -1.7105    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8290   -0.0672   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0407    1.2594   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0475    0.5678   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7237   -0.0679   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7536   -0.4944    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9037    0.1867   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8733    0.2502    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4828    0.5180    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8041    0.7745   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3995    0.7483    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5077   -0.4247    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4848   -1.6837    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8834   -1.6741    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8065    1.7681   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8698    0.7040   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0852   -0.8925   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3916    0.4854   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8409    0.7646    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3406    0.5969    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0499   -0.8257    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1927    1.5586    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8779    1.6976   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9992   -2.6573    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4534   -2.5964    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8743    2.3737   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6870    2.8424   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6351   -0.6797   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  8  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44186879
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-13
-10
-5
-15
-9
-3
-14
-6
-16
-11
-12
-8
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.68
-12 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.14
-2 0.59
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.23
-30 0.15
-31 0.27
-4 -0.42
-5 0.3
-6 -0.71
-7 0.46
-8 0.05
-9 -0.02
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 1 donor
-1 5 donor
-1 6 acceptor
-3 7 10 11 hydrophobe
-5 2 3 4 8 12 rings
-5 5 6 13 15 18 rings
-6 9 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A23CFF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.6697
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.687
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18260542342724459263
-10608611 8 18409728465083916412
-10912923 1 18060697269591760331
-11089746 13 17774996908413544504
-11471102 20 18411697673624948550
-12107183 9 17764027961023164947
-12236239 1 17703790310056890140
-12507557 5 17603307068340920901
-12507560 40 18260272919389129219
-12596602 18 15213021574308540116
-12916748 109 18410580574016437625
-13675066 3 17821733827420864419
-13760787 5 18271806787785140239
-14528608 73 18343578564154425669
-14897335 6 18411698794142122263
-15188451 53 15647341904843410003
-15196674 1 18410575076073157318
-15239154 128 18410294709303724941
-15375358 24 18334576841009458066
-15536298 74 18341333314456036390
-17834072 33 18272927250052454831
-18186145 218 18341619187205003511
-19784866 9 18409727348893521338
-200 152 17775281673008013135
-20300324 65 17846776317572645613
-20645477 56 18261110789972268757
-20645477 70 18343021043356625862
-21033648 29 18114166537225537069
-21267235 1 18411428292907144562
-21652331 79 18409167697153482849
-21709351 56 18337668723926207996
-22646028 28 8574715697535596952
-231179 274 17968088711950056302
-23402539 116 17847057770584084845
-23402655 69 18272369797810010166
-23559900 14 18342739590266175470
-3268164 11 15051736348381370745
-335352 9 18410573977532441622
-3545911 37 18410015446150606802
-4047638 21 18409452479476291226
-4214541 1 18410573981093971109
-449060 50 18408045117198000031
-474 4 18040719207597116036
-4990 188 17775010093857407990
-5104073 3 18409447020335748418
-542803 24 17489872635187616657
-543358 83 18341898433462764330
-602551 16 15936706954797515608
-633830 44 18198625437124145671
-69090 78 18411978057537814119
-7364860 26 18341051801131042910
-77779 3 18410576184206556603
-8272917 22 18201445722793107278
-90127 26 18262809458243822417
-9709674 26 18412268328365246231
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-339.66
-11.27
-1.75
-0.78
-2.77
-0.09
-0.01
--4
--0.01
--0.82
-0
-0.95
--0.04
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-747.854
-
-> <PUBCHEM_SHAPE_VOLUME>
-187
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001646.sdf
deleted file mode 100644
index e90e6a98b2ed811a81a68d0bd963a32a1145f396..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001646.sdf
+++ /dev/null
@@ -1,606 +0,0 @@
-25101956
-  -OEChem-10062121553D
-
- 70 75  0     0  0  0  0  0  0999 V2000
-   -4.2715    0.1490    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5779    3.0499    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1946    3.2501    2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0431    0.2634    2.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1977    0.7986   -0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3133   -1.0246    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4311   -1.0385    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4404    0.3298    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9125    0.7046    3.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6479    1.0976    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8656   -2.2438    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3298    0.9802    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0725   -2.2153    2.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7813   -2.2659   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5161   -3.4288    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6331   -3.4125    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9537   -0.2063    2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4529    2.5170    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1562   -2.1319   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2946    1.7398   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2706   -2.4247   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0203   -2.1571   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7398   -1.9606    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1348   -2.4497   -3.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7400   -0.4277    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5095   -2.3158   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8756    2.0111   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7707    2.3741    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1244    0.3488   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6039   -0.2959   -1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8274   -1.8195    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9328    2.9165   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8278    3.2796    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4088    3.5507   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0432    1.7506   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6848   -1.6978   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2987   -2.4534   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9882    0.4803   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4296    2.5060   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9013    1.8720   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4678    1.5780    3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9225   -0.0891    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3278    1.8443    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9671    1.2686    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6164   -2.2207    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9310   -4.3814    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1855    0.2476   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3745   -4.3449    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0139   -1.0698    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3496   -0.4765    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2015   -2.5294   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0940   -2.0533   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8315   -1.8728    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3621   -1.0488    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5089   -2.8241    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7371   -2.5723   -4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1820   -2.3344   -3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5144    1.5234   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3514    2.1705    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4431    4.0216    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5403   -2.4236    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3856    3.1272   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2014    3.7705    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6785    2.2772    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2326    4.2549   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0508   -2.2145   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3683   -3.5368   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3596    0.0061   -3.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3618    3.5895   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2017    2.4607   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 60  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 13  2  0  0  0  0
-  8 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 46  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 56  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 31  2  0  0  0  0
- 26 57  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 35  2  0  0  0  0
- 30 36  1  0  0  0  0
- 30 38  2  0  0  0  0
- 31 37  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 39  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 38 40  1  0  0  0  0
- 38 68  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 69  1  0  0  0  0
- 40 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25101956
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-32
-253
-241
-231
-282
-14
-226
-130
-269
-126
-217
-281
-254
-9
-264
-50
-244
-196
-207
-125
-114
-178
-164
-144
-223
-251
-216
-10
-221
-211
-236
-11
-139
-101
-19
-150
-145
-107
-129
-246
-147
-285
-213
-127
-59
-215
-267
-245
-225
-161
-289
-280
-287
-99
-286
-138
-175
-48
-283
-66
-214
-34
-250
-105
-70
-47
-257
-39
-249
-41
-91
-94
-272
-2
-258
-181
-89
-205
-159
-166
-242
-202
-186
-185
-90
-172
-255
-266
-109
-44
-149
-42
-195
-100
-162
-71
-170
-26
-82
-141
-212
-220
-61
-273
-180
-291
-62
-234
-228
-56
-73
-187
-190
-93
-232
-219
-277
-174
-271
-112
-206
-27
-55
-184
-224
-92
-28
-111
-120
-88
-142
-148
-76
-230
-210
-275
-191
-201
-247
-203
-123
-95
-87
-137
-238
-86
-135
-163
-171
-83
-260
-146
-80
-261
-15
-158
-115
-263
-152
-132
-79
-279
-153
-194
-239
-96
-53
-133
-204
-72
-108
-136
-81
-256
-40
-23
-7
-274
-98
-6
-54
-208
-165
-240
-122
-243
-192
-200
-25
-278
-229
-155
-5
-176
-284
-167
-117
-189
-134
-57
-168
-103
-268
-121
-182
-222
-51
-119
-143
-235
-4
-290
-18
-58
-17
-156
-173
-49
-106
-177
-209
-183
-270
-104
-188
-116
-237
-265
-38
-20
-197
-262
-233
-21
-35
-65
-198
-29
-52
-67
-227
-151
-12
-60
-78
-63
-97
-45
-276
-16
-199
-288
-160
-33
-259
-30
-8
-85
-157
-113
-169
-179
-74
-118
-77
-193
-248
-218
-43
-3
-154
-75
-31
-252
-69
-68
-64
-36
-110
-22
-13
-46
-128
-84
-140
-37
-124
-131
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.36
-10 -0.24
-13 -0.15
-15 -0.15
-16 -0.15
-17 0.28
-18 0.81
-19 -0.14
-2 -0.65
-20 0.1
-21 -0.15
-22 -0.15
-23 0.14
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.57
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 0.05
-40 -0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.15
-5 -0.58
-51 0.15
-52 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-60 0.5
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.15
-70 0.15
-8 0.08
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-3 2 3 18 anion
-5 4 6 7 8 10 rings
-6 14 19 21 22 24 26 rings
-6 20 27 28 32 33 34 rings
-6 25 29 30 31 36 37 rings
-6 29 30 35 38 39 40 rings
-6 6 7 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017F068400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-136.6701
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.149
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 15985099739355736743
-10974685 15 17749678509858788939
-11135926 11 18130797809835567504
-11578080 2 17459768097673352182
-11720765 8 17245805084221830451
-11763715 3 16342039585054538658
-11828422 8 17240198807760058650
-12422481 6 10954001728367037730
-13383661 66 17909273825553107355
-13636023 20 18337941368413273529
-15406563 42 17894908572485754549
-16708801 149 16298392400361572535
-20775438 99 18272091638696615830
-25222932 49 14763766556385591686
-3459 39 15068341207354318171
-44802255 64 17680441236487246744
-46194498 28 18343020034324388079
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-795.61
-15.02
-4.87
-3.57
-17.34
-1.09
-0.09
-4.29
-13.48
--6.2
-0.47
-1.35
--0.59
-1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1775.717
-
-> <PUBCHEM_SHAPE_VOLUME>
-422.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001668.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001668.sdf
deleted file mode 100644
index c3dac0e6b79619e89ea428a36078259679fe6825..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001668.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-135741883
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -2.7644    3.3521   -0.2754 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4776   -2.7753    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4502   -0.7577    0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1815    1.0737   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7462   -0.8098    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4223    0.6261   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6132   -0.0367    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1423   -1.1789    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0423   -0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5909   -1.5634    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6713    1.3022   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7869    0.5593   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7663   -1.0747   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7127    1.1094    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1608   -1.0400   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1071    1.1443    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8312    0.0695   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1142   -2.2261    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6383   -1.2946    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7855    0.9798   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2764   -1.9494   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1693    1.9570    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7249   -1.8754   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6294    2.0077    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9169    0.0968   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135741883
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.09
-10 0.64
-11 0.14
-12 -0.04
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.15
-19 0.37
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 0.29
-4 -0.57
-5 -0.54
-6 0.14
-7 0.17
-8 -0.3
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 hydrophobe
-1 2 acceptor
-1 5 donor
-5 3 4 6 7 8 rings
-6 3 5 6 10 11 12 rings
-6 9 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081741BB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.1126
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.572
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18339342103825929546
-10411042 1 18049162469257034835
-10608611 8 18341609317660418072
-10616163 171 18411139160141278534
-10646746 165 18410292467663157860
-10680689 15 18335428958310244328
-11132069 177 18335700559030605729
-11405975 8 18410291372625624882
-11615757 297 16917071096257262514
-12107183 9 17757260488829960392
-12173636 292 18337105653661182125
-12236239 1 17240201036774082220
-12390115 104 18126862503523414865
-12403259 226 18270675480034736089
-12500047 106 18337669698567428556
-13140716 1 18191596452540060105
-13296908 3 18413389860569429798
-13544592 145 18125732192615983678
-14289901 80 18334297595521525336
-14508225 48 18196075850269356541
-14866123 147 16688806654414252594
-15042514 8 18335710489781341659
-15196674 1 18412263934544441858
-15219456 202 18272370880073235806
-15375358 24 18343582928068187982
-16945 1 18408319982541801993
-1741750 31 18265893549615760305
-17804303 29 18411985775372336393
-17834074 16 18413109463582076622
-18186145 218 18129385916830963512
-19141452 34 18201163268943823383
-200 152 17346596378462274943
-20279233 1 18343588442895821294
-20510252 161 18341612586278262665
-20645477 56 18337958883216404069
-20645477 70 17203050673623414806
-21065198 57 18411698768925959504
-21065201 7 18409165494151524506
-21267235 1 18409739481633079482
-221490 88 18340493369535464282
-22182937 141 18198910218988830153
-22943178 12 18272650143257768572
-2306618 200 18272940414290786697
-23402539 116 18342170090587315783
-23557571 272 18342746195551233276
-23559900 14 18271243790945995758
-23845131 108 17761226423420369769
-3071541 12 17330272771792376429
-335352 9 18050567335720691494
-3545911 37 18413672409372328000
-4028521 119 18335412431550642941
-4214541 1 18411419475560812456
-474 4 16589445283381977124
-5104073 3 18413106161068640610
-559249 180 18191301568712855162
-573450 72 18187352204386186730
-69090 78 18272366477415460847
-77779 3 18411983568133504228
-8809292 202 18409452513435356459
-9709674 26 18343024367597899030
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-340.98
-8.87
-2.72
-0.69
-6.56
-0.79
--0.02
-1.63
--0.22
--3.56
--0.01
-0.17
-0.1
-0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.689
-
-> <PUBCHEM_SHAPE_VOLUME>
-191.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001751.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001751.sdf
deleted file mode 100644
index b924c4b145f3ca4f78572612208aaadb65ad6c23..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001751.sdf
+++ /dev/null
@@ -1,599 +0,0 @@
-49830601
-  -OEChem-10052120443D
-
- 60 65  0     1  0  0  0  0  0999 V2000
-    3.5322   -0.4546   -1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9568    0.5128    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2653   -1.2648   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8089   -2.6665    1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8616   -1.9733   -1.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2480    2.1163    1.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9409    3.1399   -1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3151   -2.1269    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4467   -1.8565   -1.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.9006   -2.0878    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2987   -1.0279    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9561   -0.4626   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9866   -1.4163    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9600   -3.0807    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5460    1.1209   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7454    0.2286    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9168    2.2293    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0955   -0.6078    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3692    2.0550   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7276    0.2671   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2698    1.0180   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9773    1.9848   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8651    1.0479    2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8974    0.7245   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0439    3.2637    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5609    0.6341    2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7527    3.1668    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8268    0.9320    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6034    0.7605   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8746   -0.9069   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6828    3.1351   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5170    1.9312   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1020   -1.7238   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2626   -3.0016   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6111   -3.3502   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1785   -2.2604   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9301   -1.4120    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7277   -3.1197    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8757   -2.6162   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3130    0.2730   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3613   -0.1961   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0049   -4.0440    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9517   -3.2001    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7575    0.5692    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1982   -2.9082   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9653   -1.8705   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0791   -0.9277    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0147    0.1609   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2033    2.0192    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3391    4.1158    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7178    2.8121    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0583    3.9675    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8928    1.2877    3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1200   -0.1837   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0217   -1.3542   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2640    4.1314   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5145    1.9940   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5074   -3.6117    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1076   -4.2792   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1672   -2.0464   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3 33  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 45  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 31  2  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 30  2  3  0  0  0
- 21 48  1  0  0  0  0
- 22 29  2  0  0  0  0
- 22 31  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 32  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 52  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 34  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830601
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-130
-60
-227
-288
-51
-110
-22
-256
-23
-236
-253
-20
-83
-177
-72
-255
-175
-146
-183
-264
-85
-245
-292
-191
-225
-232
-163
-254
-40
-240
-64
-46
-99
-219
-36
-214
-235
-134
-295
-238
-267
-187
-248
-176
-24
-244
-88
-137
-65
-226
-98
-50
-173
-15
-6
-207
-101
-141
-10
-93
-30
-154
-76
-78
-19
-159
-205
-279
-42
-79
-265
-148
-67
-167
-117
-239
-132
-57
-162
-278
-262
-145
-181
-220
-224
-95
-69
-291
-91
-171
-204
-201
-73
-276
-149
-81
-268
-259
-94
-252
-200
-75
-202
-49
-158
-282
-211
-111
-273
-285
-251
-108
-199
-71
-8
-294
-47
-249
-174
-32
-274
-37
-114
-28
-44
-170
-61
-126
-221
-29
-270
-3
-153
-228
-152
-182
-14
-116
-11
-169
-223
-135
-96
-144
-287
-269
-2
-283
-84
-296
-229
-86
-66
-243
-194
-100
-192
-124
-280
-178
-140
-133
-150
-121
-218
-70
-38
-286
-165
-104
-237
-297
-87
-157
-45
-25
-172
-257
-54
-213
-246
-184
-185
-186
-198
-7
-250
-284
-27
-31
-34
-68
-247
-188
-21
-89
-260
-212
-128
-56
-230
-293
-62
-106
-241
-105
-143
-281
-136
-82
-112
-16
-90
-215
-261
-216
-277
-147
-155
-289
-189
-80
-39
-151
-290
-131
-52
-12
-180
-43
-160
-113
-208
-209
-271
-164
-234
-242
-197
-115
-5
-127
-138
-222
-272
-48
-123
-142
-266
-59
-77
-258
-35
-166
-275
-53
-156
-190
-263
-55
-193
-122
-203
-97
-206
-196
-120
-41
-103
-74
-102
-298
-139
-195
-17
-231
-107
-18
-118
-109
-129
-168
-119
-217
-92
-9
-210
-26
-179
-33
-13
-233
-4
-161
-63
-125
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.36
-10 -0.18
-12 0.28
-13 -0.15
-14 -0.3
-15 0.03
-16 -0.15
-17 0.12
-18 -0.15
-2 -0.57
-20 -0.01
-21 -0.15
-23 -0.15
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.62
-29 -0.15
-3 -0.28
-30 -0.11
-31 0.16
-32 0.16
-33 0.09
-34 -0.15
-35 -0.15
-36 -0.01
-4 0.03
-42 0.15
-43 0.27
-44 0.15
-45 0.36
-46 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.99
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-7 -0.62
-8 0.18
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 3 33 34 35 36 rings
-5 4 10 11 13 14 rings
-5 6 15 17 20 28 rings
-6 11 13 16 18 23 26 rings
-6 15 17 19 21 25 27 rings
-6 7 22 24 29 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.3732
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.309
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18412261705514548001
-10622 236 18412824716140772639
-11315621 136 18260829340718259303
-11607047 403 18267009747882500144
-12047536 79 16559034922166674761
-13075007 39 16702296845694644248
-131258 38 17766264754611833319
-13383661 66 17107088902255613067
-13692114 37 18122623027763834012
-13782708 43 17418088815260892847
-14068700 675 18409164381549220848
-15001296 14 18188489206630826815
-17134984 74 17825101760855610559
-17492 54 16806471136316001456
-19026451 147 18187354458964591322
-20775438 99 18114463469842183434
-208703 8 18412826893315158599
-21703447 108 18268984461733445841
-21792938 703 18189340224225293858
-23559900 14 18131074779724212461
-4017518 198 16099355133251943502
-463206 1 18040731242032221376
-513532 50 18126561451678775240
-6058803 2 18196118649023628781
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-703.33
-15.75
-4.36
-2.41
-18.39
-0.17
--1.09
--15.7
-6.19
-1.67
-0.56
--3.4
-0.32
--2.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1582.252
-
-> <PUBCHEM_SHAPE_VOLUME>
-371.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001920.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001920.sdf
deleted file mode 100644
index fd23be7defab4237e194b0504d9e163da453cb48..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001920.sdf
+++ /dev/null
@@ -1,213 +0,0 @@
-1268887
-  -OEChem-10062121553D
-
- 23 25  0     0  0  0  0  0  0999 V2000
-    3.4384   -3.3897    0.0681 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2624   -0.3058   -1.4650 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0735   -1.4566   -1.0882 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7214    0.1053    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6207    3.0105   -0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5999    2.3094   -0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3442   -0.6442    0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0590    0.6769   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1162    0.0449   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1063    1.1222   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3770    0.1319   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2318    2.1360   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5196   -1.3274   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1036   -0.1163    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5305    0.7349   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8322   -1.6240   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8383   -0.5711   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6514   -0.8369   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7565   -2.0955    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2870    1.5066   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9822   -0.8728    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8850   -0.8620   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4659   -0.1776    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1268887
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-2
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.11
-10 0.42
-11 0.1
-12 0.77
-13 -0.15
-14 0.19
-15 -0.14
-16 0.11
-17 -0.15
-18 0.58
-19 0.15
-2 -0.24
-20 0.15
-21 0.37
-22 0.15
-23 0.45
-3 -0.38
-4 -0.53
-5 -0.57
-6 -0.66
-7 -0.54
-8 0.01
-9 0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-5 2 7 11 14 18 rings
-5 6 8 9 10 12 rings
-6 9 10 13 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-00135C9700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.0773
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18335980981808952860
-11578080 2 17702356542906018921
-12173636 292 8717667619637062074
-12236239 1 17774726462754379951
-12363563 72 18262801744440932274
-12553582 1 18337685113395360610
-12596599 1 17844824593532655062
-13083527 12 18264470850694960106
-13140716 1 18123184864961464416
-13544653 18 18334017151094541510
-13583140 156 14404331742831506702
-13862211 1 18410008828518945094
-13911987 19 18044109066681562340
-14251717 144 18338514243651227718
-14576447 43 18270676579562233767
-15375462 189 18060415841400779882
-16945 1 18409173229424593140
-18186145 218 17385995196533367221
-200 152 18272367620367144503
-20600515 1 15721063115503191949
-20645477 70 18261668276558718383
-20671657 53 18411978053306059535
-21285901 2 17821996623526848367
-21501502 16 18192718847764274796
-22112679 90 17560254612117659569
-221357 26 18262219089836615925
-221490 88 18119249716777182927
-2255824 54 18196373834573111276
-2334 1 18265055734988105676
-23419403 2 14859690179722242520
-23526113 38 17967808345064371659
-23598291 2 18058468610813920069
-23728640 28 17112402321675990098
-2748010 2 18193835943104133932
-2871803 45 18335138678967230942
-33382 64 18195247939600032939
-33824 294 18337949103617887170
-46194498 28 17677324047839000231
-59682541 52 18265307639468782639
-77492 1 17846228807673160601
-81228 2 18042405729485450364
-9709674 26 18260551086887821410
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-362.37
-7.87
-2.89
-1.18
-4.36
-0.12
-0.5
-6.13
--1.39
--2.55
--0.3
-1.24
-0.11
--0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-767.889
-
-> <PUBCHEM_SHAPE_VOLUME>
-208.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001923.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001923.sdf
deleted file mode 100644
index c64bb930ac58d8f5456830c2fd6bb81c777bfb08..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001923.sdf
+++ /dev/null
@@ -1,506 +0,0 @@
-49830953
-  -OEChem-10052120443D
-
- 82 89  0     0  0  0  0  0  0999 V2000
-   -8.6339    0.8660   -3.2805 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1722    2.1997    0.4887 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7131    2.2791   -2.2056 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3421    5.7526   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9469   -2.2570   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8028   -2.4622   -3.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9749   -0.4344    1.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3645    3.1179   -0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6941   -2.1124    0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1280   -2.8223   -1.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1373    2.6378    2.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8290   -0.4990    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0377    0.6440    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3913    0.6596    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6272   -0.9827   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0380   -1.1418    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8719    3.7400    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8642    3.7045   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3723   -0.7979    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3118   -1.8120    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7179    5.2543    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7096    5.2204   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5247   -1.3292    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2352   -1.9398   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0087    1.7652   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9982   -2.5970    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5479   -1.1106   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6544   -2.9222   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2107    1.6660    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3687   -1.5821   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9379    1.6526    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2659    0.0254    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6555   -3.5647    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0553   -4.0758    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9259   -2.4202   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9823   -3.4046   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7018   -2.7672    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0044    1.3087   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6571    0.8729    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0109   -3.2435    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1017   -2.9600    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8253    2.6242    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2969   -0.9321   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6485   -0.0398   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3012   -0.4757    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3267    0.7463    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0318    0.0660   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8584    0.8273   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1534    1.5077   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9193    1.5480   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3104   -2.0414   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9339    3.4915    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3271    3.3829    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3337    3.3223   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9242    3.4426   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6621   -0.7102    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4738   -1.8579    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1993    5.7293    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6615    5.5493    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6531    5.5149   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1861    5.6701   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5960   -1.2301    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3820   -0.8478   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4131   -1.9394    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1518    1.7171    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3602   -1.6623   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9803    1.6933    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2257   -4.6661    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1951   -4.7688    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5004   -3.6608   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7799   -3.1124   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2163   -2.5209    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4779    1.9908   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4569    1.1903    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5069   -3.3541    3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9657   -2.3035    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1046   -3.4007    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2455    3.4451    2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8626   -0.3897   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8522   -1.1426    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5215    0.7242    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2174   -0.4959   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 48  1  0  0  0  0
-  2 49  1  0  0  0  0
-  3 50  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 41  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 35  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 31  2  0  0  0  0
- 11 42  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 23  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 19 32  1  0  0  0  0
- 19 56  1  0  0  0  0
- 19 57  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 58  1  0  0  0  0
- 21 59  1  0  0  0  0
- 22 60  1  0  0  0  0
- 22 61  1  0  0  0  0
- 23 62  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 35  1  0  0  0  0
- 25 38  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 37  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 63  1  0  0  0  0
- 28 36  1  0  0  0  0
- 29 42  2  0  0  0  0
- 29 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 46  2  0  0  0  0
- 32 47  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 40  1  0  0  0  0
- 34 41  1  0  0  0  0
- 34 68  1  0  0  0  0
- 34 69  1  0  0  0  0
- 36 70  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 72  1  0  0  0  0
- 38 44  1  0  0  0  0
- 38 73  1  0  0  0  0
- 39 45  2  0  0  0  0
- 39 74  1  0  0  0  0
- 40 75  1  0  0  0  0
- 41 76  1  0  0  0  0
- 41 77  1  0  0  0  0
- 42 78  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 45  1  0  0  0  0
- 44 79  1  0  0  0  0
- 45 80  1  0  0  0  0
- 46 49  1  0  0  0  0
- 46 81  1  0  0  0  0
- 47 48  2  0  0  0  0
- 47 82  1  0  0  0  0
- 48 50  1  0  0  0  0
- 49 50  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830953
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-58
-78
-101
-105
-124
-86
-88
-150
-62
-130
-36
-70
-131
-125
-135
-146
-14
-118
-84
-143
-94
-8
-121
-106
-120
-15
-145
-112
-103
-63
-34
-149
-57
-138
-82
-133
-22
-29
-85
-141
-119
-65
-27
-60
-13
-113
-128
-129
-137
-48
-114
-71
-123
-107
-56
-148
-117
-66
-99
-47
-73
-139
-110
-24
-93
-75
-134
-132
-77
-9
-3
-116
-142
-79
-83
-53
-100
-64
-87
-126
-67
-147
-44
-140
-46
-111
-76
-43
-6
-104
-127
-69
-42
-45
-55
-28
-98
-90
-96
-122
-18
-136
-80
-54
-51
-68
-38
-33
-108
-89
-92
-81
-144
-59
-39
-97
-11
-115
-16
-20
-10
-32
-35
-72
-26
-49
-74
-7
-109
-37
-19
-41
-61
-30
-95
-102
-31
-52
-2
-25
-12
-5
-91
-4
-23
-40
-17
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-67
-1 -0.19
-10 -0.55
-11 -0.62
-12 -0.05
-14 -0.15
-15 0.05
-16 -0.3
-17 0.37
-18 0.37
-19 0.4
-2 -0.19
-20 0.1
-21 0.28
-22 0.28
-23 -0.15
-24 0.09
-25 0.1
-26 0.1
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.16
-32 -0.14
-33 -0.14
-34 0.14
-35 0.54
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.56
-40 -0.15
-41 0.28
-42 0.16
-43 0.08
-44 -0.15
-45 -0.15
-46 -0.15
-47 -0.15
-48 0.19
-49 0.19
-5 -0.36
-50 0.19
-51 0.15
-6 -0.57
-62 0.15
-63 0.15
-64 0.4
-65 0.15
-66 0.15
-67 0.15
-7 0.05
-70 0.15
-71 0.37
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-78 0.15
-79 0.15
-8 -0.84
-80 0.15
-81 0.15
-82 0.15
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 10 donor
-1 11 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 cation
-1 9 donor
-5 7 12 13 14 16 rings
-6 11 13 14 29 31 42 rings
-6 15 20 23 24 27 30 rings
-6 25 38 39 43 44 45 rings
-6 26 28 33 36 37 40 rings
-6 32 46 47 48 49 50 rings
-6 4 8 17 18 21 22 rings
-7 9 10 20 24 26 28 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-50
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-178.5829
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.389
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 1 18269552901377751840
-12133447 93 15338843010754512131
-12522641 24 18114182974746368050
-12758862 56 13985244167648451519
-13383665 225 17489874808789410351
-13947947 19 17989200443911858583
-15840311 113 18410297982902735470
-19304671 126 18199483207393041724
-2026 5 9439414510114707224
-20737093 133 18046633584108066116
-20982279 24 12031791413657935623
-21362267 2 18187634796081372469
-21792965 215 17894349960776278573
-3418910 222 17917437484545911409
-4516262 110 18410574006963910846
-6126387 218 17313387769589008875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-964.64
-42.08
-6.44
-2.59
-25.93
-6.06
-0.61
-52.68
-7.63
--25.18
--0.5
-4.02
-0.31
--3.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2158.788
-
-> <PUBCHEM_SHAPE_VOLUME>
-510.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001957.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001957.sdf
deleted file mode 100644
index 1f2a471783c2b5ed7de708babc81c6173a20233f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001957.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-49830608
-  -OEChem-10052120443D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    2.7577   -4.8857   -1.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9151   -1.5741    0.0539 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1040   -0.3268    1.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3644   -1.4049    2.1574 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0906   -1.3697    0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6668   -0.0086    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1405    1.4925    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5225    1.4338   -0.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8994    1.1340   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0245   -0.7245   -0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2944    2.4856   -1.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1229    2.2364    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4369    0.5851    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0668    0.6900    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5052   -0.0749    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9348    1.9792    2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2427   -0.2691    3.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3699    0.7490   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0642    1.7138   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7043   -0.5777   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8726    1.3702   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4812    0.5038   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1875   -1.6874   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9775    2.1429   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8463    2.7801   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7949    0.9765    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2248    2.6806   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1103    3.1314   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7993   -1.9174   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4442   -2.5378    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6675   -2.9977   -2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3123   -3.6181    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9239   -3.8481   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9690    0.4578    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8465   -0.7203    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3333    1.1340    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7034   -0.3146    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4510   -0.1831    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7039    0.5239    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1874    2.4958    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8532    1.9031    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1596    2.6162    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1879   -0.3953    3.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5294    0.2013    4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8602   -1.2673    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0144    1.9294   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8025   -1.7332    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1489    2.3206   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0840    3.5075   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4045    3.3002   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3957    4.1780   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6070   -1.2727   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0225   -2.3718    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1427   -3.1782   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5130   -4.2800    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9331    1.1289    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3986    0.9884   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 20  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 19  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 26  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 54  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 55  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 56  1  0  0  0  0
- 34 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830608
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-40
-53
-18
-20
-25
-27
-54
-60
-45
-51
-43
-24
-35
-6
-39
-52
-61
-63
-48
-32
-12
-57
-50
-38
-5
-19
-41
-17
-4
-42
-69
-46
-30
-21
-44
-64
-56
-62
-16
-8
-58
-2
-15
-11
-47
-26
-28
-3
-65
-68
-23
-13
-10
-36
-59
-14
-34
-55
-66
-9
-22
-49
-33
-7
-37
-31
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 -0.57
-11 -0.62
-12 -0.62
-14 0.37
-15 0.28
-18 -0.2
-19 0.72
-2 -0.34
-20 0.17
-21 0.36
-22 0.1
-23 0.05
-24 -0.15
-25 -0.18
-26 0.69
-27 0.16
-28 0.02
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.19
-34 0.28
-35 1.02
-4 -0.34
-46 0.4
-47 0.4
-48 0.15
-49 0.15
-5 -0.68
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.43
-7 -0.87
-8 0.33
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 5 acceptor
-1 5 donor
-1 7 donor
-1 9 acceptor
-3 13 16 17 hydrophobe
-3 8 10 22 cation
-4 7 9 11 19 cation
-5 8 10 18 20 22 rings
-6 23 29 30 31 32 33 rings
-6 8 12 22 25 26 28 rings
-6 9 11 19 21 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.5804
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18265068938145471845
-11445158 3 18042117833585380877
-11607047 141 16628585522219110447
-11719270 70 18335989752823144191
-11963148 33 18264781024833761047
-12422481 6 18192131721561062464
-12522641 24 17560808684257693810
-12741549 16 16478222732521792426
-12788726 201 17689436405375022678
-12839892 36 18410009965983346853
-13140716 1 18053392282231139125
-13533116 47 17386007333536822593
-13540713 4 18194964037612865861
-13692114 37 18271245031638358231
-14028597 1 17346885519966334779
-15064986 96 18197764523883376674
-16728300 4 17895736431558305136
-16994733 274 15482670208240017307
-17913733 40 18060701680375564915
-1979834 28 18411419497077684634
-20505436 4 17608667329350271764
-20554085 129 17846223292766470976
-20771845 140 18271814566139997731
-21033648 29 17916007119056025570
-21304304 249 17967534579596467275
-21585482 310 17385736793999840475
-21792934 111 18338522942083680329
-22149856 69 18199211576154293425
-22956985 138 18045500812068718722
-23559900 14 18119538639633003405
-27425 322 16592277685464670948
-465052 167 17676490574511112565
-5104073 3 18127702530754604569
-5265222 85 18341331172127478188
-563151 248 17917704725600342454
-59755656 215 18265353809886809063
-6679774 75 18261398866958337306
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-649.56
-15.81
-4.52
-2.49
-17.31
-4.21
-0.64
--0.79
-16.42
--2.76
--2.71
--3.49
--0.39
-1.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1418.157
-
-> <PUBCHEM_SHAPE_VOLUME>
-356.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001987.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001987.sdf
deleted file mode 100644
index 1be55918224ecdc28d608308362a7cda50f66df1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001987.sdf
+++ /dev/null
@@ -1,274 +0,0 @@
-49830692
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -2.5666    2.4020    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7894   -1.0557   -0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8216   -1.0117    0.0018 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2054   -1.9827    1.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2074   -1.9830   -1.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8270   -1.1627   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9134    0.4043   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2645   -2.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2741    1.1327   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3668    0.0037   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3557    0.1359    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0601   -0.3982   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4441   -0.7618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5800    1.5231    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8719   -1.7729   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7311   -0.2308    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8776    2.0266    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9542    1.1483    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9978   -2.5711   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4417    0.0020   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6884    1.1729   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7158    0.0921   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2922    2.4201   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4146    1.2886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6816    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4696   -1.1959    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9325   -2.2988   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0691    1.4077   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0472    3.0989    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9701    1.5323    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9143   -3.6531   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8102    2.0377   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7155    3.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4983    1.3271    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1924    3.4285    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 34  1  0  0  0  0
- 25 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830692
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-9
-10
-18
-5
-20
-6
-19
-4
-13
-8
-14
-7
-11
-16
-15
-12
-21
-2
-22
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.62
-12 0.12
-13 0.31
-14 0.19
-15 -0.15
-16 0.19
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.19
-20 0.69
-21 0.43
-22 0.17
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 0.15
-28 0.37
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 10 21 22 23 24 25 rings
-6 11 13 14 16 17 18 rings
-6 8 11 12 13 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.4457
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17834394898070207743
-10595046 47 18265895937501395948
-10835480 77 18342733061531023832
-11405975 8 18410292523386787680
-11524674 6 17060338539609882959
-12107183 9 18121215381532132168
-12166972 35 18408326600633594973
-12236239 1 18114180847987521073
-13073987 5 18410292553372521872
-13167823 11 18410008875225339738
-13533116 47 18341612642123191928
-13785724 45 18053105017586188206
-14251764 18 18335137596909720288
-14341114 176 18408889559181705949
-14420673 8 18336830784286526738
-14933364 13 18410014351108286004
-15042514 8 18192435384666566835
-15183329 4 18410013217247248594
-15196674 1 18410856589783935268
-15250474 111 18340192103044258694
-15419008 42 17912641311176696556
-17844677 252 18410580591112138104
-17857418 61 18411417315244886706
-1813 80 16877941654946955412
-19611394 137 17970080027310604707
-19958102 18 18261384555609563335
-20281389 69 18408040723721048625
-21065198 57 18339079418550617552
-21236236 1 18413388761516582029
-21267235 1 18335707161165466603
-21279426 13 18411418371437719580
-21315764 268 18409162246766514805
-21859007 373 17896309217414356069
-23402539 116 18342171194225255165
-23536379 177 18411136943700289905
-23559900 14 18342170072626841664
-23569943 247 17314779707600394474
-3004659 81 18408605855897294176
-335352 9 18410573972720464181
-350125 39 18408885109605941901
-3545911 37 18410856589894809037
-404807 14 17407696012059302870
-4073 2 18042127720900100354
-4197921 191 18335706073848215781
-4214541 1 18410573993741645573
-5104073 3 18411983584886210288
-559249 180 18410571756232534947
-59755656 215 18409730616788932310
-59755656 520 17240201041322634635
-633830 44 17676767677601233360
-9965369 4 18410291380867451673
-9995097 60 18342176656980608790
-9996256 80 18412544332001449351
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-472.91
-17.9
-2.75
-0.64
-6.42
-0.07
-0
--1.32
-0
-0.57
-0
-0.31
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.832
-
-> <PUBCHEM_SHAPE_VOLUME>
-251.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2001998.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2001998.sdf
deleted file mode 100644
index f3020032600506b482072e974293466fd3d491b5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2001998.sdf
+++ /dev/null
@@ -1,503 +0,0 @@
-49830639
-  -OEChem-10052120443D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    1.5439   -1.9390    0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7078   -0.0009    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8625    0.0839   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7234    0.3617   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1002    1.4111    1.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3992    1.7969    1.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6759    1.6025   -0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2598    0.1165   -1.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5784    0.7536   -1.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6565   -0.4608    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4865    1.3109   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0718   -0.7890    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9133    1.0503   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4903    0.3470    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6850   -0.9481    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0374   -1.6186   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1093   -0.2654    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8769   -0.7574    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5274   -1.8464   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9075    0.1907    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2438   -0.7025    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0784    0.6136   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0060    0.7619    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5294   -0.7548    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1982   -1.8854    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7986   -2.9624   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4275   -2.9749   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4166    0.7957    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.0644    1.9718   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2923    1.5017    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9458    0.1257   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6511    1.5159    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0804    0.8137   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4575    0.7806   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7045    0.2546    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2174   -1.3850    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9066    1.7086   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5052    2.0840   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0505   -1.5908   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6623   -1.1549    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3461    2.0107   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9044    0.4104   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9984    1.0202   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4593    0.8506    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1200   -1.6861    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6927   -1.4202   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2756   -1.6059   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6245   -2.3577    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2172   -0.2848    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8049    0.0176   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0898    0.0904    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2696   -3.8056   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4350    2.0401    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1635   -3.8430   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2026    1.9897   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.3202    2.0158    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.2221    2.9478   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6840    1.2193   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9446    2.0430    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3300   -0.4315   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3420    2.0629    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  2  0  0  0  0
-  9 34  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 26  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 52  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830639
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-95
-145
-146
-98
-175
-28
-164
-183
-99
-77
-64
-97
-158
-93
-55
-162
-113
-112
-60
-30
-160
-169
-31
-35
-156
-101
-157
-56
-106
-68
-128
-7
-88
-144
-29
-153
-20
-173
-94
-24
-184
-61
-168
-54
-21
-186
-155
-172
-53
-26
-127
-12
-180
-140
-119
-141
-57
-50
-19
-154
-177
-121
-82
-96
-34
-148
-161
-110
-91
-86
-178
-22
-83
-105
-9
-72
-159
-166
-5
-130
-65
-138
-111
-47
-92
-81
-4
-181
-124
-129
-14
-52
-85
-3
-42
-10
-66
-90
-109
-133
-58
-120
-115
-185
-49
-36
-102
-163
-136
-114
-142
-16
-45
-71
-182
-116
-37
-118
-139
-39
-126
-17
-46
-76
-117
-171
-32
-123
-75
-107
-165
-70
-134
-167
-100
-59
-48
-38
-143
-51
-78
-23
-125
-11
-137
-87
-150
-89
-6
-62
-79
-108
-27
-8
-73
-15
-84
-40
-2
-43
-41
-63
-74
-132
-147
-122
-149
-80
-131
-151
-67
-13
-18
-152
-179
-44
-170
-69
-174
-135
-103
-176
-25
-33
-104
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-10 0.27
-11 0.27
-12 0.3
-13 0.3
-14 0.27
-16 0.32
-17 -0.18
-18 0.05
-19 -0.14
-2 -0.57
-20 -0.2
-21 0.28
-22 0.69
-23 0.23
-24 -0.15
-25 0.08
-26 -0.15
-27 -0.15
-28 0.05
-29 0.3
-3 -0.81
-30 -0.15
-31 0.16
-32 -0.15
-33 0.38
-34 0.48
-4 -0.66
-5 0.3
-51 0.15
-52 0.15
-53 0.27
-54 0.15
-55 0.37
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-7 -0.73
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 16 17 18 19 20 rings
-5 5 6 17 20 23 rings
-6 18 19 24 25 26 27 rings
-6 3 4 10 11 12 13 rings
-6 8 28 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AEF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.6308
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.313
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17458345226014563763
-10054150 59 16620084429322256743
-10165383 225 18411134727618555739
-10429389 143 17677045751765920069
-10930396 42 16081368557872726111
-11672396 167 8285898166346030241
-12089408 11 18334292098665344178
-12522641 33 17847062164135546087
-12559415 43 18261101985264055972
-12664476 115 18408318891689369236
-12741549 16 14345797141172357735
-13553643 46 17458063755185803981
-13947947 19 18335421300288740309
-14150022 121 14490464254041613495
-14344974 52 17775279499606823081
-14428016 86 18408888416973528442
-15064981 194 18265343987022653215
-15183329 4 18202006525774252274
-15247644 1 12535627184752705469
-15274700 256 18041848436673884747
-15343295 29 18408601462773647396
-155225 1 18333731316615158052
-1577012 14 18335135406582336402
-15773216 30 16486421966676195487
-15840311 113 18260832549623669790
-15890870 6 18410855447391167435
-16087824 20 18260830411109485372
-16992610 120 18131634482497488359
-1818759 1 10592043561898138092
-20105231 36 13254786959589105581
-20505436 4 18259979375212510946
-20609170 92 17274831258997537455
-20771845 65 10231746803678891082
-21057603 95 18201451268319398793
-21895431 317 12175360059447705652
-232437 2 10159696898048023488
-24771293 8 18341337691756035953
-306946 40 16660354863074192791
-335352 9 18273213101316010001
-3986486 107 16845578595081927208
-3991529 128 18259992577798721992
-4516262 110 18261105245149105034
-4760202 170 17917148421074917936
-4874694 18 17988926670186407366
-5028188 123 16917066651868262409
-54039377 194 10519985963111503827
-5719381 82 9439404623173675964
-57828716 42 18336547210294602939
-57828716 72 17822003200335146989
-57828716 8 13973973074711593740
-6673363 416 17703792509972307145
-9953998 17 15502380045073809955
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-653.1
-45.29
-2.3
-1.05
-58.31
-1.37
-0.06
--33.28
-10.93
--0.19
-0.17
--0.54
--0.23
--2.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1422.258
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002099.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002099.sdf
deleted file mode 100644
index 1ae0551a9b731a3e11f480aaececa493226adc84..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002099.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-17754772
-  -OEChem-10052120443D
-
- 41 44  0     1  0  0  0  0  0999 V2000
-    1.3646    0.3782   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0204    0.0815   -1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4364    1.1822    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3519    3.9741   -0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2896   -1.1206   -0.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7775    0.5139    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5142   -0.8069   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9672   -0.7527    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9387   -1.9211    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7849    0.5155    0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.3517   -2.2169    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0445   -2.9710    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5011    1.6393   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3008    0.5206    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8171    0.3017   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8592    2.9447   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3136    0.0361   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1563    0.3553    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1733   -0.4208   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4363   -0.2870    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2863   -1.3708   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6006   -1.7851   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7123    1.2098    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4904   -1.1302   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0587   -0.2215    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6282   -0.2672   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0071   -2.3343    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7414   -1.5651    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7842    0.7903    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0566   -2.3389    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8367   -2.6052   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8881   -3.7131    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0589   -3.5071    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5441    1.7272   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5160    1.4184   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4302    0.7573    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8469   -0.1718   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5102   -1.7398   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2747   -1.2295   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1051   -2.4950   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9037    1.8823    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 18  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 16  3  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17754772
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-84
-23
-114
-50
-9
-129
-102
-36
-80
-21
-25
-92
-6
-24
-31
-123
-127
-75
-40
-95
-108
-93
-60
-37
-124
-11
-52
-2
-39
-112
-87
-69
-53
-103
-26
-18
-49
-19
-94
-89
-27
-17
-128
-126
-63
-29
-122
-51
-105
-100
-22
-70
-107
-34
-33
-61
-28
-47
-86
-4
-42
-7
-106
-83
-15
-41
-82
-64
-90
-110
-113
-109
-59
-78
-20
-121
-125
-35
-16
-14
-57
-79
-76
-30
-56
-62
-111
-104
-45
-66
-10
-32
-99
-12
-118
-81
-54
-13
-48
-43
-85
-67
-117
-65
-5
-46
-116
-130
-71
-119
-115
-97
-55
-3
-91
-120
-96
-44
-88
-58
-68
-77
-72
-73
-38
-8
-98
-74
-101
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 0.31
-10 0.26
-13 0.2
-14 -0.3
-15 -0.05
-16 0.36
-17 0.14
-18 0.36
-2 -0.71
-20 0.11
-21 -0.15
-22 -0.3
-23 0.47
-3 -0.62
-36 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.56
-40 0.15
-41 0.15
-5 0.03
-6 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-3 3 6 23 cation
-3 5 6 20 cation
-5 1 2 14 15 17 rings
-5 5 19 20 21 22 rings
-5 7 8 9 11 12 rings
-6 3 6 18 19 20 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-010EEA9400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.2462
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.949
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17060062471743932662
-10366900 7 18113909294438219652
-10912923 1 18201163234298650793
-12107183 9 18124883356533009585
-12236239 1 18343582936473363250
-12553582 1 18263078826024658882
-12596602 18 17846774097016824370
-12616971 3 18412550907517154513
-12633257 1 18272376330249525895
-12670546 56 18272365386430282161
-12788726 201 17774733068651718027
-12839892 36 17632293454286298927
-13009979 54 18059862723075918504
-13167823 11 18341895203457719935
-13533116 47 18335139834170963123
-13544653 18 18041282050234390142
-13583140 156 18262528124874600673
-13631057 29 17834958946453575687
-13911852 28 18118961400191960994
-13955234 65 18264204876075872696
-14178342 30 17773886306863699071
-14386348 63 16443351952837240258
-14739800 52 17559665338552586592
-14849402 71 18271519923210692488
-15142526 21 17764586916937510808
-15250474 111 18272082846550258351
-16752209 62 13407081422035609665
-17349148 13 18060418014743824855
-17818456 19 17916033347419170633
-17857418 61 18413101749562532067
-17870717 6 15213024812982679243
-1813 80 18264216824616803126
-18681886 176 17346045579641702076
-19377110 9 18129947895894695747
-20645477 70 17822286903334292442
-21033648 29 17240754133909529381
-21065198 48 18344146998754612496
-21728266 224 17989197153798234799
-2255824 54 18410296951862125108
-23366157 5 17913199038882915401
-23557571 272 16414935066380636513
-23559900 14 18262233438647001128
-25147074 1 18202007654955154913
-3004659 81 18131358522079093381
-312423 11 18343309196759113445
-314194 84 18187086109835601618
-345986 75 18118392956958856000
-3633792 109 18335965533386680359
-3737641 26 17976259037387321874
-474 4 18047756180625693676
-5104073 3 17988930011148263227
-5312544 6 18267866270996656196
-573450 72 18060137622436528147
-67856867 119 18271803579044027016
-6823239 73 15430044278957690740
-7970288 3 18192424178754455042
-9981440 41 17617373322094850568
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.44
-12.16
-3
-1.37
-3.03
-1.75
--0.02
--6.32
--1.84
--4.56
-0.05
-1.33
-0
--2.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-972.722
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002105.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002105.sdf
deleted file mode 100644
index 8de06d739c60b01c5ccc6a836e61f7d0246bd91a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002105.sdf
+++ /dev/null
@@ -1,164 +0,0 @@
-9834334
-  -OEChem-10062121553D
-
- 16 17  0     0  0  0  0  0  0999 V2000
-   -3.6450   -1.0947   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.4239    0.2944   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7380    1.4568   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6550    1.8522    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2025   -2.0529    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3571   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6416   -0.8282   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4585    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7937   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9237   -0.3072    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8043    1.1038    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8267   -2.2122   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4350    0.3391   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7034    1.7189    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6446   -2.9011    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2085   -2.1908    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 14  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9834334
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.11
-10 0.11
-11 0.16
-12 0.15
-13 0.27
-14 0.15
-15 0.4
-16 0.4
-2 0.3
-3 -0.71
-4 -0.57
-5 -0.88
-7 -0.07
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 2 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-3 3 4 8 cation
-5 2 3 6 7 8 rings
-6 4 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00960F5E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-23.0058
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12897270 3 18337674221083432781
-14128692 85 18338805494200168966
-14325111 11 18410855482125257185
-161256 15 18411702097045689508
-16945 1 18338516455596171845
-193761 8 18338516318152080037
-19973954 147 18410856512479694773
-20201158 50 18262517108362757283
-20645477 70 18411131459792411759
-20871998 184 18057879147774348639
-20871998 22 18270970024797550894
-21040471 1 17834394514678083360
-21501502 16 18338804415957662241
-21501925 9 18337658763501701706
-23402655 69 18340189844597596197
-23552423 10 18261116231490234270
-23559900 14 17549539610040614262
-241688 4 18263926540224357177
-2748010 2 18339074891575882021
-29004967 10 18335706090985302529
-5084963 1 18272650108565857451
-528886 8 18195523924684535347
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-212.39
-4.28
-1.9
-0.6
-2.73
-0.03
-0
--1.55
-0
--0.55
-0
-0.1
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-452.223
-
-> <PUBCHEM_SHAPE_VOLUME>
-122.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002165.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002165.sdf
deleted file mode 100644
index 2ed74e8f7e10aff29ac6f8e723c958a731efd3c2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002165.sdf
+++ /dev/null
@@ -1,407 +0,0 @@
-49830365
-  -OEChem-10062121553D
-
- 59 63  0     1  0  0  0  0  0999 V2000
-   -3.4415   -0.2608    1.7555 S   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5124    0.3034    0.1139 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4801   -3.1334   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1138   -1.2547   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8684   -0.1196   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8276    0.5795    0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9089    1.8812   -2.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5700    1.8195   -1.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4779    0.7149    0.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7176    0.2778    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0758    0.8407   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3903    0.5628    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4770    0.9390   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1372    0.3616    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8293    0.6622   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0835   -0.7977   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6968   -0.1017   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3022    0.4516    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8705    1.5110   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2941   -2.0968    0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7431   -0.2511    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1602    1.5940   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5795    1.0548    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0536   -0.5655    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9426    1.5563    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7481   -2.5481    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0858    0.6266    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4454   -0.4781    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3345    1.6438    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4109   -0.2007    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9328   -0.3304   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1474    0.2987    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9161   -1.5579   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3455   -0.2997   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1143   -2.1561   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3291   -1.5270   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9018   -0.0899   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0307   -0.9949   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5845   -0.6242   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0034   -1.9658    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2773   -0.6978    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9358    1.9284   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2756    1.6706    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5684   -1.4322   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3716    2.3585    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0564   -2.7424   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8817   -3.4859    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4155   -1.7955    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9545   -1.3051   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8204    2.5106    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4775    2.3032   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2617    1.5837   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6233   -3.9324    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8714    1.5490    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8127    1.1708    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1748    1.2552    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0192   -2.1073   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1031   -3.1120   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2621   -1.9926   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 51  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 17  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830365
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-74
-13
-27
-80
-20
-60
-44
-77
-71
-41
-5
-78
-23
-65
-19
-73
-45
-52
-50
-32
-22
-43
-57
-34
-8
-28
-46
-47
-63
-75
-18
-66
-16
-14
-69
-35
-70
-15
-61
-42
-81
-26
-31
-59
-17
-25
-53
-56
-67
-51
-72
-76
-12
-30
-21
-40
-62
-58
-4
-29
-48
-64
-38
-79
-2
-33
-36
-3
-68
-10
-39
-54
-55
-11
-6
-37
-49
-24
-7
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.55
-12 0.04
-13 0.05
-14 -0.05
-15 -0.05
-16 0.26
-17 -0.3
-18 0.05
-19 0.41
-2 -0.19
-20 0.28
-21 -0.11
-22 0.16
-23 0.14
-24 -0.15
-25 -0.15
-27 0.12
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.69
-31 0.12
-32 -0.15
-33 -0.15
-34 0.19
-35 -0.15
-36 -0.15
-39 0.15
-4 -0.57
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.15
-5 0.31
-50 0.15
-51 0.4
-52 0.4
-53 0.4
-54 0.37
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.71
-7 -0.62
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 7 8 19 cation
-5 1 11 12 14 21 rings
-5 5 6 15 17 23 rings
-6 18 24 25 27 28 29 rings
-6 31 32 33 34 35 36 rings
-6 7 11 12 13 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.0554
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.087
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 9583513214612496200
-10076449 9 18334013873865838960
-10299344 5 16200428049658640548
-10429389 143 11530476727905065943
-10674148 151 11815894561307061487
-11135926 11 15697990791522970044
-11315181 36 14634876323326479393
-11408170 108 16056609703862947054
-11456790 92 12247676106377275123
-11476731 38 17846497046594841304
-12013929 2 18342170052434146397
-12082328 90 18201719497178305492
-12522641 33 13984662538993017496
-12559415 141 18131362916132519878
-12664476 115 16877661267082280164
-12758862 11 17967256425141491592
-13553643 46 11455885845696891298
-14118638 360 17313381163691586840
-14202775 3 18130794438861864062
-14251764 46 8070024467672134008
-14344974 52 18040715905279020228
-14395042 24 12895078435347124747
-15065858 18 18343016658806393804
-15247644 1 18412827988289751526
-15461852 350 18113899355524947415
-15510794 2 18342178877848076530
-15538507 75 12607412053727187596
-1577012 14 16226321495961998244
-16067689 302 17917435289739320078
-16728433 110 18131629011115497760
-1754911 235 14779267518347296243
-1818759 1 17489870423664678670
-19315958 150 11455894671959828308
-20105231 36 18202562895526818943
-21792934 111 8286198350031106302
-21792961 116 18187931630261540392
-232437 2 18060701684860228170
-24771293 8 14996565036515954774
-249057 3 17313110761166750216
-306946 40 8286206037284068419
-335352 9 16805040731221747193
-4017518 198 18334013896127257171
-4149490 64 17560515217758244530
-4516262 110 13623530152199221328
-45377200 153 18337670914497614547
-4760202 170 13479140120545128918
-4874694 18 17167582679665340962
-5028188 123 18260828186041995805
-54039377 194 17775565338402395929
-57676310 188 18260825982539878275
-636775 8 18186521034379647307
-6691757 9 16515697614964457793
-67123 10 18202565069080535216
-9663363 56 17386008356809430453
-9937071 3 17346602963053640262
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-695.81
-40.38
-2.08
-1.48
-44.91
-1.23
-0.18
-29.06
-5.94
--3.28
-0.48
--1.3
--0.65
-2.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1526.291
-
-> <PUBCHEM_SHAPE_VOLUME>
-382.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002182.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002182.sdf
deleted file mode 100644
index cdf79a7a17d38ba03432a9579c9c8f0c6e6b8630..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002182.sdf
+++ /dev/null
@@ -1,217 +0,0 @@
-17856673
-  -OEChem-10062121553D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -4.2787   -0.8933   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2073    0.2027    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8881   -1.5837   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1987   -1.9756   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1918    0.6667    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9410   -0.2987   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5947    0.2269    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1401    1.9635    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5145    1.5213    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0570   -0.8729   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5190    2.4108    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4583    0.7283   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0621   -0.6915    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7888    0.3112   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3928   -1.1086    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2560   -0.6071   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6178    2.7337    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5607    1.7969    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7170    3.4675    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1120    1.4409   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4053   -1.0890    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4403   -2.9495   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4609    0.7004   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7572   -1.8227    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2921   -0.9319   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17856673
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.57
-10 0.69
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.23
-20 0.15
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-3 -0.51
-4 -0.37
-5 -0.01
-6 0.5
-7 0.03
-8 -0.15
-9 -0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 4 donor
-5 2 3 4 6 10 rings
-6 2 5 6 8 9 11 rings
-6 7 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-011078A100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.6831
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.49
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18411421678926852430
-11578080 2 17752172133585006620
-12202030 40 17131291068526743212
-12236239 1 18113620067118976902
-12553582 1 18340202011380433367
-13103583 49 17902832774921551299
-13538477 17 18335699391116161768
-13581323 91 18342735196076275082
-13862211 1 18341608248656829031
-14115302 16 17968663829430036086
-14144814 61 18409448059812440928
-15279307 12 18190181187548499906
-15375462 189 18333739025981162977
-15669948 3 18411981347445501782
-15848700 24 18130780205091350573
-16752209 62 18339066112984404227
-16945 1 18342455915643392321
-17804303 29 18272932730409612425
-18186145 218 13767927888629614500
-19049666 15 17129872621159425996
-19422 9 18260268508347011442
-200 152 18114178640131536442
-20510252 161 18202284667107397928
-20871998 184 18202560653120919069
-21029758 27 18262245507753126389
-21267235 1 18336274491516336666
-21634736 98 18263087759361183092
-232386 152 18412261744432952444
-23402539 116 18201429273315783351
-23463225 33 18335700499085803346
-23557571 272 18131355207066214008
-23559900 14 18129660782485768036
-23598291 2 17968664783466377854
-2748010 2 18052529173754932325
-3082319 5 18113622283158649364
-34934 24 18126563663566158372
-427121 178 16195131602788565873
-43471831 8 18337388214938051475
-465052 167 18267313208528111039
-474 4 17460045178724413220
-5104073 3 18410854326821338016
-57096353 35 18187655725472238756
-6992083 37 18044101159335617892
-7364860 26 18056196019016471984
-77492 1 18041002800087603632
-81228 2 18342188738560186257
-90525 40 18337955593086670214
-9709674 26 18341620282870388414
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-308.46
-7.03
-2.02
-0.86
-2.3
-0.53
-0.01
--2.16
--0.52
--1.62
-0.12
-0.67
--0.01
--0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-688.657
-
-> <PUBCHEM_SHAPE_VOLUME>
-163.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002202.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002202.sdf
deleted file mode 100644
index 5d4078c103bc38e11a94a68919f2a97615da72a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002202.sdf
+++ /dev/null
@@ -1,214 +0,0 @@
-49830492
-  -OEChem-10062121553D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    5.9249    0.5868   -0.0519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2537    2.4583   -0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4644    0.4539   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6685   -0.9531    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1834    0.3468   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1580   -0.9545    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0540   -0.4258    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8349    0.6427   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3311    1.2522   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7919   -2.0139    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4199   -1.7422    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4800   -0.1788    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3476   -1.1540   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9870    1.0334    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7220   -0.9172   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3613    1.2703    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2289    0.2950   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5739   -1.5073   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5782   -1.2970    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5190    1.6692   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1517   -3.0293    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4102    0.8198   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2517   -2.5866    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9976   -2.0995   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3534    1.8097    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3860   -1.6831   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7434    2.2167    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 20  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830492
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.18
-10 -0.15
-11 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.18
-2 -0.57
-20 0.15
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.73
-4 -0.14
-5 0.09
-6 0.44
-8 -0.15
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 donor
-5 3 4 5 6 9 rings
-6 12 13 14 15 16 17 rings
-6 4 5 7 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.3594
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.46
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17832427871114190339
-10498660 4 18188765050932033093
-10608611 8 18341328980718016192
-10646746 165 18409448072618240972
-11471102 20 18202002123263877494
-12107183 9 17756414964235206832
-12173636 292 18409163286422205591
-12236239 1 17095520716843454882
-12390115 104 18198639756524349233
-12403259 415 18272364291287845257
-12500047 106 18411134753572943342
-12916748 109 18334863813523059171
-13081056 2 18341894116625168321
-15042514 8 18191873546598160779
-15196674 1 18411138000552349366
-15219456 202 18343304768711212742
-15375358 24 18343865519968413158
-18186145 218 18201445731113548571
-200 152 17275386512268803570
-20279233 1 18343027709224684918
-20510252 161 18413390930179745745
-20645477 56 18410012143426283761
-20645477 70 17489316239750259862
-21267235 1 18338243751058925562
-21279426 13 18197220252768709558
-221357 26 18202280290741568129
-23175994 123 17418100939974538560
-23402539 116 18412256259443204462
-23402655 69 18131068208260257796
-23557571 272 18341058471019659244
-23559900 14 18342172297747097904
-3004659 81 18334581197256510526
-351380 180 18413385449273883551
-3545911 37 18342460352629250792
-4028521 119 18335693923828347157
-4214541 1 18411138034769656448
-474 4 16589161617829429700
-495365 180 17489292110502340018
-5104073 3 18410012104908878426
-542803 24 17458346360080920340
-69090 78 18272367598607809295
-7364860 26 18266456512596878642
-77779 3 18411420609331692006
-9709674 26 18341619230255325686
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-340.87
-10.25
-1.87
-0.68
-6.72
-0.15
-0.01
-2.45
--0.42
--1.37
--0.01
-0.16
--0.01
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-753.027
-
-> <PUBCHEM_SHAPE_VOLUME>
-185
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002240.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002240.sdf
deleted file mode 100644
index 9006a2dc2d5890533347b451b422a12d74f42cb6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002240.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-49830858
-  -OEChem-10062121553D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    2.4488    3.2095    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6271    0.5100    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8331    1.3287   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0992   -3.4043   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4483   -3.8502    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5851   -0.2108    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7647    0.3813   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2792    0.4679    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8029   -0.5611    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4154    0.0408   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0910   -0.1257    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4290    0.2114    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2276   -1.8716   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6148    0.6380   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6285    0.8087    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5855   -2.0976   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9401    0.2513   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4648   -1.0212   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9528    0.9752   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4588    1.0604   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3014   -2.9651    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5454    2.6905   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7917    3.5340   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0134   -0.0270   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4567   -0.3185    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8030    0.2722    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2411    0.5773   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0453    0.8812    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5287   -1.1787   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5996    1.1713   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5005    1.3230   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8098    1.0818   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4884   -4.2091   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0919   -3.5386   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5308    4.5924   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4823    3.2713    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2764    3.3664   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 17  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 33  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 21  3  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 13  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830858
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-10
-7
-15
-9
-8
-13
-12
-14
-5
-11
-6
-16
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.07
-14 -0.15
-15 -0.15
-16 0.1
-17 0.43
-18 -0.15
-19 -0.15
-2 -0.62
-20 -0.15
-21 0.48
-22 0.57
-23 0.06
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.37
-33 0.4
-34 0.4
-4 -0.9
-5 -0.56
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-6 2 9 13 16 17 18 rings
-6 6 7 8 10 11 12 rings
-6 7 8 14 15 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BCA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.9495
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.621
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17906736895614245302
-11582403 64 17533186826121927187
-11725454 13 17749657558801745707
-12236239 1 17560516188357822355
-12403259 415 18186812391200204921
-12730499 353 18335709346823687953
-12769317 202 18412537743232071216
-12788726 201 17060065783690881793
-13134695 92 18192154789635659078
-13631057 29 17912916468821205199
-15324884 4 17895211986187171587
-15342168 16 18337676411527738557
-16752209 62 16414054285253457079
-17980427 23 18055882547166369818
-1813 80 17699299759063048062
-19930381 70 18410009936034996901
-200 152 18128532657432724091
-20645477 70 18263928739427265915
-21033648 29 17386003949534850597
-21033650 10 15266800861017553235
-21065201 7 16298680395114397211
-21709351 56 18126285242506036231
-22122407 14 18126866923403563313
-2255824 54 18270680857381354222
-23557571 272 17313966176754571723
-23559900 14 18337111155166433971
-283562 15 17616543852868843250
-350125 39 17762910157330427256
-474 4 18341894108298958440
-495365 180 18408035208576735400
-6034566 193 18046354303236865644
-6327066 14 18191300688113009236
-633830 44 17987257580626042361
-7399639 24 18114181934909451277
-7471813 234 17986949652903778784
-77492 1 17560239115812209075
-8272917 22 18341898437467561911
-9981440 41 18124305262920496178
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.54
-10.08
-3.83
-1.23
-5.44
-1.03
-0.16
--7.99
--1.78
--6.84
--0.29
-1.72
--0.19
-0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-988.91
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002322.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002322.sdf
deleted file mode 100644
index 53625d8b1903073fbd2e9a388a2e651d93c8a147..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002322.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-49830792
-  -OEChem-10062121553D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    4.5737    0.0098    0.2784 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2462   -3.5858    0.0149 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2012   -2.6626    0.2463 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2441   -2.6956   -1.6996 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2589    3.5812   -0.1144 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2542    2.6261   -1.7952 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2107    2.6602    0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3548   -0.0601   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1651    0.0672    3.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2524   -0.0630   -3.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8438    0.0306    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4503    0.0170    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0239    0.0168    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0785    1.2182    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0737   -1.1975    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2483    0.0294    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3303    1.2047   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3255   -1.2109   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2154   -0.0093   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9538   -0.0098   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9846    0.0554    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5419   -0.0155   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3047    0.0546    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9921   -2.5096   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0011    2.4892   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1120   -0.0407   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5885    2.1632    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5803   -2.1320    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3993   -0.0229   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9296   -0.0202   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1162    0.0667    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2350    0.0649    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2414   -0.0558   -3.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6308   -0.0873   -4.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 21  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 26  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830792
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.08
-10 -0.8
-14 -0.15
-15 -0.15
-16 0.04
-17 -0.14
-18 -0.14
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.16
-22 -0.05
-23 0.16
-24 1.16
-25 1.16
-26 0.71
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.37
-4 -0.34
-5 -0.34
-6 -0.34
-7 -0.34
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 10 donor
-1 8 acceptor
-1 9 acceptor
-5 1 13 16 19 22 rings
-6 12 14 15 17 18 20 rings
-6 9 11 13 16 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.5445
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17984729752176191449
-10764073 3 15981773647893730859
-10794284 68 17609258750841922697
-11049842 53 18192141603933372162
-11578080 2 17846222197507957280
-11640471 11 17676488281178041552
-11796584 16 18271521976036176338
-12160290 23 18338499886355980177
-12236239 1 17604136060820159456
-12293681 25 17203605944011864234
-12553582 1 18191855937300630763
-12623949 98 16770143494692575431
-12714826 92 18130801082563775566
-12788726 201 18041283257262768483
-13009979 54 17678150772876498498
-13583140 156 17772723105482499674
-14022347 108 18120649386647760635
-15475509 8 18271250525634246119
-15842332 3 17603856789225059634
-16752209 62 18263342798708958363
-17980427 23 17677034807877941968
-1813 80 18124310769116269131
-18915476 22 16486394607802545040
-20645477 70 16486960800609157800
-20693207 138 17775012327119309766
-21033650 10 18336841822657971776
-21285901 2 17700674414806378671
-21756936 100 17241633704846941116
-21864079 5 16588590803442684004
-22122407 14 16154832306792082357
-22182313 1 17703500077863474194
-22393880 68 18341063938929882238
-22620623 9 18342744030818793383
-23557571 272 18202273736394601993
-23559900 14 18201427031648894514
-23598291 2 17531239539668947770
-238 59 16414892194196078572
-25147074 1 17603578612888662296
-312423 11 17603579725100790170
-312425 83 18190486916637957550
-340366 18 17899695661508975470
-38570 142 16807887272716678212
-46194498 28 17988081235384825456
-474 4 16370731409368195328
-484985 159 16985786076094588174
-57527295 17 17058370267244827941
-58260988 647 16343423917332482045
-59025328 239 14547587125736468752
-6049 1 17703505588121853400
-621550 5 17844546589063119051
-7615 1 17604131680037997856
-81228 2 18268409387360836435
-9658208 31 18130219347151252689
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-479.44
-9.2
-3.02
-2.87
-3.23
-0.08
--0.05
--4.83
--0.12
-5.28
-0.04
--6.98
--0.91
-0.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.155
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002323.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002323.sdf
deleted file mode 100644
index cce326b08d053b970e403822d527253ad02dd35d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002323.sdf
+++ /dev/null
@@ -1,231 +0,0 @@
-49830863
-  -OEChem-10062121553D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -1.6445   -2.2201   -1.1965 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1911    0.3696   -0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0753   -0.5909    0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3749    0.5877   -0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0367    2.3079   -1.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0275   -0.3816    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4814   -0.1968    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8216    0.5472   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7655   -0.7172    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5571   -1.5471    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1060    0.9240    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8877   -1.7041    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4800    1.1040    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2306   -1.1375   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2414    1.1468   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2293    0.1634   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6047   -0.9574   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1475    2.3022    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4816    1.4345   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1203   -2.2960    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5306    1.6589    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2965   -2.5713    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3007    0.2910   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1877   -1.6902   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4187    2.1090    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4883    3.1762    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0556    2.5626    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1176    2.6650   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8166    2.8866   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 15  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 19  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830863
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-3
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-10 -0.15
-11 -0.15
-12 -0.11
-13 -0.14
-14 0.19
-15 0.27
-16 -0.15
-17 -0.15
-18 0.14
-19 0.15
-2 0.33
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-28 0.4
-29 0.4
-3 -0.34
-4 -0.34
-5 -0.88
-6 -0.03
-7 0.03
-8 -0.18
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 5 donor
-4 2 4 5 15 cation
-5 2 3 4 9 15 rings
-6 2 6 8 9 10 12 rings
-6 7 11 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BCF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.5312
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.484
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10646746 165 18060413621055623528
-10980938 120 18261390005669600634
-11471102 20 18040712559124742394
-11640471 11 18410299107434573601
-11796584 16 16773804645549088598
-12173636 292 18201710756824445159
-12236239 1 18410288099691778883
-12644460 14 17676201330407893610
-12788726 201 18268697480803983419
-13583140 156 14707476062153115104
-14739800 52 17986650732297615128
-14787075 74 18043816605199704619
-15279307 12 18411412908403186867
-15342168 16 17531820180313138996
-15669948 3 18130497617739534007
-15775835 57 18410858737399367761
-16752209 62 17916852587272819791
-16945 1 17822002104211163458
-1813 80 17902223417525229634
-18186145 218 18187082862623547646
-19422 9 18410852157488559547
-200 152 18336256921047617943
-20233049 118 17917987244148357384
-20279233 1 15697998548159390422
-20645476 183 18342172267724719791
-20645477 70 17386831846929745579
-21033648 29 16081355380411960756
-21267235 1 18410299111735036555
-21618674 53 18411991256045947211
-2255824 54 18187362095712206706
-22854114 111 18187085039982140520
-23366157 5 17981051812904499871
-23402539 116 17846210025427916221
-23402655 69 18411140247073368444
-23557571 272 17560799957084257832
-23559900 14 17417817175938404086
-23598291 2 18410285900346952119
-2838139 119 17533475873975768893
-4409770 3 15742198520364613935
-474 4 18113620126937536012
-5104073 3 18407757027834458978
-57096353 35 18340197600569995807
-633830 44 18334304166689658526
-77492 1 18410566275986036667
-7832392 63 18411981351693178144
-84936 182 18268147746195588568
-90525 40 18272366464820832847
-9971528 1 18408880716692953768
-9981440 41 17472691902953301648
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-343.23
-8.6
-2.09
-1.04
-0.12
-0.34
--0.02
-3.29
--0.04
--0.31
--0.11
--0.19
--0.06
--2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-762.923
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002346.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002346.sdf
deleted file mode 100644
index f8618094662d869eb0a2ce40658458b59f35e3f2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002346.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-11565683
-  -OEChem-10062121553D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -3.3122   -2.1921    0.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3788    0.9451    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5244   -1.7117   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6124    2.0050    0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7107    2.6296    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2935   -0.2521    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6403   -0.1423   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2478   -1.3683    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2334    0.7139    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1207   -1.5240    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0798    0.3081    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7968   -0.4148   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4290    0.8598   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0185    1.3196    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2913   -0.5391   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7590    0.5572   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2367   -0.7097   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9228   -0.5158   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0285   -0.6756    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6041    2.8972    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3112   -0.6309   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4169   -0.7907    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0582   -0.7684   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2699   -2.0266    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4769   -3.1455    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3662   -0.8853   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4513   -1.0016    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3325   -0.7392    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0304    1.8413   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0543    1.7009    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4076    1.2978   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2713   -0.9628   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3512   -0.4069   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5401   -0.6919    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8802    3.9415    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8106   -0.6129   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9990   -0.8971    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1393   -0.8577   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 14  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 29  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11565683
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-6
-29
-32
-28
-15
-47
-26
-19
-42
-7
-9
-36
-11
-40
-24
-27
-20
-8
-12
-38
-25
-45
-41
-43
-18
-10
-13
-31
-23
-17
-4
-21
-22
-46
-2
-30
-16
-44
-3
-34
-35
-5
-39
-14
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 0.03
-10 -0.3
-11 -0.15
-12 0.51
-13 -0.15
-14 0.41
-15 -0.14
-16 -0.15
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.87
-20 0.47
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.15
-25 0.27
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.62
-5 -0.62
-6 -0.05
-8 0.11
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 cation
-1 1 donor
-1 2 donor
-1 3 acceptor
-3 2 5 14 cation
-3 4 5 20 cation
-5 1 6 7 8 10 rings
-6 15 18 19 21 22 23 rings
-6 3 7 8 13 16 17 rings
-6 4 5 9 11 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00B07A7300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.5403
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.995
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18059561509215317266
-10165383 225 18041553617534400709
-10613725 11 17312821571843311046
-10670039 82 17240751862504540725
-10803635 8 17967529064916364271
-11315181 36 18343867722801235593
-11963148 33 18341607118864964870
-12166972 35 17967536808589509620
-12236239 1 17676206858268270802
-12403259 118 12391518589582997707
-12516196 113 18273213105953796984
-12760667 363 18343023285255291833
-12788726 201 18263639580547984232
-13288520 33 18411700989403011037
-13402501 40 18343584036185795494
-13540713 4 18045778146965319129
-13583140 156 14189015510203004809
-13668630 136 17846498149388723375
-13685833 64 18341333370100713739
-13690498 29 17968380177580646275
-13862211 1 18412543219082849162
-14251752 14 17676482826374026655
-14508225 48 18408884035912429005
-14790565 3 17260473566001311769
-14840074 17 17561080302263102030
-14931854 50 18186796950708775975
-15119646 104 16733533932817695458
-15183329 4 17749387057329430255
-15188451 53 18261104133643606114
-16087824 20 18266741269746735609
-17138139 8 17749666419784171010
-17492 89 17979914144766127847
-17857418 61 18334012774928743450
-18006028 8 18343862221085422064
-18222031 100 18273218608070634164
-20374829 77 18409446990043830865
-20511986 3 17676477359624606650
-21236236 1 18200878370529920961
-21267235 1 18408606994116589659
-21279426 13 18409439298343485845
-21623969 137 16845576383938615174
-22224240 67 16702294664384332726
-23198884 109 15791731893100092319
-23536379 177 16515402954353420230
-23559900 14 18337667636983568313
-249999 5 18056753463370836272
-255183 313 17981344299972032265
-293599 30 7925912582167685308
-29717793 49 17603871070877834030
-3004659 81 18186519921439421892
-314173 85 18201725041722310176
-335352 9 18409444783459438477
-3383291 50 18341049705192608771
-4325135 7 18412265060997232436
-437815 12 18272367581480628961
-44062 13 18336265768654400083
-504579 68 17894927204929591014
-5283173 99 18260822670412873021
-559249 180 18335416859777956419
-5718773 13 18129656551854084239
-5758199 1 10809338924098715173
-59682541 35 17917418853489399306
-59682541 52 15285626678161018106
-59755656 215 18410855430512439918
-6138700 20 18410572877488147923
-8863177 126 17898584325968252731
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.42
-18.05
-2.17
-1.04
-14.41
-1.3
--0.19
--9.11
--4.42
--1.87
-0.49
-0.95
--0.18
-0.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1001.924
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002373.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002373.sdf
deleted file mode 100644
index 21a58f24ea8933483714cdd89e6f92318c732c11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002373.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-49830879
-  -OEChem-10062121553D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    5.7664    0.8213    1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2983    1.2876   -0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4734    2.5970   -0.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5881   -3.7766   -0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6738    0.9194   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2456    0.4481   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8365    1.2793   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5815    1.0840    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3615   -0.9914   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8182    2.5672   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1818    0.8561    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0084    0.6044    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1954   -1.7355   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6408   -1.6384    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4613    0.1167    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2085    1.1839   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7678   -0.2951    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5149    0.7722   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3176   -3.1128   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7431   -3.0202    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7944    0.0327    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7080   -0.1114   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0331    1.5530   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1609    0.5390    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6006    2.1357    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4502    3.4312   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4735    1.1605   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0255   -0.4641   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0231   -1.2665   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7811   -1.0926    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6833   -0.1331    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0078    1.7584   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9865   -0.8668    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3144    1.0272   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1971   -3.7385   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9605   -3.5723    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8118   -0.2870    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6693    0.5077    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 19  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830879
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-3
-4
-8
-9
-5
-12
-6
-2
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.68
-10 0.04
-11 0.05
-12 0.28
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 0.05
-20 0.16
-21 -0.15
-26 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-4 -0.62
-5 0.26
-6 -0.2
-7 0.17
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 1 donor
-1 4 acceptor
-3 2 3 10 cation
-5 2 3 6 7 10 rings
-6 11 15 16 17 18 21 rings
-6 4 9 13 14 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.0064
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18115603555931214485
-1100329 8 18267581493259101768
-11578080 2 17772748265258995289
-12553582 1 17616272294707355339
-12592029 89 18334581243350748289
-12715332 25 18339924926007764924
-12788726 201 17693098878364557758
-12839892 36 18408038537297839227
-12930653 34 18268430131388906572
-13052359 8 18267020737786074886
-13083527 12 18120076295870059379
-13140716 1 18267030646755577353
-14178342 30 18267607770069440153
-14223421 5 18120375350068531493
-14787075 74 17489586809187983192
-14863182 85 18263945300868340063
-14866123 147 18338226185091584746
-15309172 13 18412267258854754524
-16945 1 18199488652283184877
-19591789 44 18265054815385173407
-20028762 73 18128542759069749791
-20197701 30 18341608235238793898
-20645477 70 18337673006530815327
-20905425 154 18121224169013860652
-21033648 29 18270378582137155064
-21054139 6 18200864197633424487
-21330990 113 14562797838266417730
-22224240 67 18272369806399990377
-22956985 138 17898289407633408322
-23184049 29 17758121397596686295
-23419403 2 17316461921636088342
-23559900 14 17824832135123931398
-23728640 28 18338229492337221794
-3383291 50 18269277868678100054
-4072396 5 18261386732799389841
-43471831 8 18264489494910433012
-465052 167 17677344925289975129
-474229 33 18409167727091413052
-6138700 20 18337679590584194574
-6669772 16 18271812298571683766
-7364860 26 18267591208437942175
-81228 2 17258494968882426521
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-8.19
-3.44
-1.29
-2.7
-3.34
--0.09
--4.32
--3.17
-1.58
-0.78
--0.11
-0.48
-0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-892.811
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002407.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002407.sdf
deleted file mode 100644
index 9f7f16dfae2b2061b46d79e163c8f2f0819ed61e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002407.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-2868675
-  -OEChem-10062121553D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-    4.5279    0.9334   -1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5116   -0.5195    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5339    1.7933   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8466    2.0810   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7613    0.6461   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3286   -2.2030   -1.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8806   -2.7342   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4780    0.4438    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3325    0.4778   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9210    0.0466   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0642    0.7786    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3399    0.8514   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4829   -0.1740   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9718   -0.2857    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6957    0.5293   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1893   -0.2002    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3274   -0.6078    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4212    0.8753   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5925   -1.1947   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7014   -1.5810   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6969    0.0437   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1681    1.7139    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9631    1.4218   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3126   -0.6104    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8799    2.5676   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6989   -1.1764    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4333    1.4071   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1658   -0.2854   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6702   -1.0255    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7411   -0.1251   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1182   -0.9094   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3915    0.5035   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 19  3  0  0  0  0
-  7 20  3  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  2  3  0  0  0
- 10 19  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 26  1  0  0  0  0
- 21 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2868675
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-28
-27
-12
-26
-14
-20
-30
-17
-2
-33
-11
-19
-34
-25
-5
-24
-16
-22
-10
-7
-29
-18
-9
-6
-13
-36
-1
-35
-15
-21
-8
-32
-3
-23
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 0.11
-11 -0.18
-12 -0.15
-13 0.02
-14 -0.15
-15 0.08
-16 0.08
-17 -0.15
-18 0.37
-19 0.49
-2 -0.53
-20 0.54
-21 0.28
-22 0.15
-23 0.15
-24 0.15
-25 0.27
-26 0.15
-27 0.4
-28 0.4
-29 0.45
-3 0.3
-4 -0.71
-5 -0.88
-6 -0.56
-7 -0.56
-8 0.03
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 4 5 18 cation
-5 3 4 9 13 18 rings
-6 8 12 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-002BC5C300000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.7115
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18409162234113552619
-12107183 9 17248346008143265177
-12236239 1 18040714757757828800
-12390115 104 17986402096867994729
-12616971 3 17458339732445300720
-13167823 11 18040994038027227083
-13544592 145 17418097602985175524
-13675066 3 17632291306654431138
-13760787 19 18187364337463134299
-13760787 5 17022899064439254934
-14386348 63 17131830975859321080
-15342168 16 15792312499980533700
-16752209 62 18270386304408646735
-17804303 29 18271521000624308913
-17834072 33 17894631469579892480
-18186145 218 16988559104390397985
-19026448 5 17967247602666144088
-19422 9 18114174246390581362
-20612939 158 16877949317601075428
-20645477 70 14852152980385288056
-21033648 29 16844995849724484993
-23175994 123 16988846098653571345
-23557571 272 17988094300480421245
-23559900 14 17560806546012619036
-34797466 226 18130514114498226652
-474 4 16660656197368139676
-5104073 3 18341046423346296273
-59755656 215 18060139817265121447
-633830 44 17275096224204045425
-8272917 22 17749668467913345242
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-395.53
-11.88
-1.81
-1.45
-0.04
-0.76
-0.32
--0.91
-1.34
--2.6
-0.28
-2.83
-0.21
--0.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-857.987
-
-> <PUBCHEM_SHAPE_VOLUME>
-212.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002432.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002432.sdf
deleted file mode 100644
index 0388dc12dc4c35e13822fc3f5f0abbb4dd8b920a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002432.sdf
+++ /dev/null
@@ -1,336 +0,0 @@
-49830726
-  -OEChem-10062121553D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    1.8213   -1.6556   -0.0504 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4962    1.1859   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8710   -1.8106   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6877   -0.2710   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9537   -1.0909   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1877    0.3477   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6354    2.3486   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1241    2.5652    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4056    3.5623   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0254   -0.1154   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2634   -1.5517   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4887   -0.0761   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9183    0.1029   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2503   -0.9651   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1116   -2.6401   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4719    0.8557   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5394    0.8025   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6812   -0.4233    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4599   -2.3464   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9235    0.9759   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0652   -0.2501    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6864    0.4495   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7819    2.2064   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5013    1.3098   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4931    3.4590    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5249    1.7193    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9523    2.6969    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7687    4.4530   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7702    3.3959   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2763    3.7741    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6588   -2.8062   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7613   -3.6646   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6076    1.9294    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9615    1.2179   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2188   -0.9642    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2031   -3.1364   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4074    1.5202   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6592   -0.6579    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7640    0.5846    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830726
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-67
-41
-57
-40
-3
-10
-51
-31
-38
-44
-71
-61
-48
-26
-33
-5
-62
-49
-7
-17
-53
-4
-25
-43
-24
-55
-65
-9
-32
-30
-42
-28
-64
-20
-14
-36
-46
-21
-34
-52
-29
-2
-50
-39
-27
-15
-68
-13
-16
-35
-8
-69
-37
-59
-58
-66
-70
-12
-45
-22
-60
-54
-23
-63
-18
-19
-6
-56
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.08
-10 0.72
-11 0.41
-12 -0.01
-13 0.05
-14 0.46
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.87
-20 -0.15
-21 -0.15
-22 -0.15
-24 0.4
-3 -0.58
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-5 -0.62
-6 -0.57
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 donor
-3 3 6 14 cation
-3 7 8 9 hydrophobe
-4 2 4 5 10 cation
-5 1 6 12 14 16 rings
-6 13 17 18 20 21 22 rings
-6 4 5 10 11 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B4600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.675
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18411417276806868192
-10411042 1 18050567649850240647
-10595046 47 18261392299635940654
-10675989 125 17040632791591119741
-10912923 1 17895188922539592970
-10937287 8 17481157704390093233
-11315181 36 18186800322115132878
-12107183 9 17901657177378439770
-12236239 1 18186799201914710578
-12390115 104 18271818865143661897
-12403259 415 17917706941913846968
-12596602 18 17313105284640291267
-12788726 201 18335695075122708699
-12969540 114 16558744611919944078
-13073987 5 18334853935678754602
-13167372 99 18333730213583906004
-13403585 85 18271801358698578120
-13631057 29 18341328981060888083
-14251764 75 17837781024026239785
-14466204 15 18410852153414937272
-14573314 32 17988650679286210854
-14790565 3 18335142020662627798
-15021287 119 17240483594299135164
-15183329 4 18334577949691184790
-1601671 61 18411699877133068932
-16079462 125 17561072632147635376
-16120349 21 18118674427984094522
-16126227 98 18199192798400013401
-17844677 252 18340491174654344696
-19489759 90 18342457058078358418
-20281389 69 18408602569915217816
-20567600 75 17846787303998717078
-21033648 29 17060044952598310170
-21033650 10 18193022407394035758
-21236236 1 18411418410129211869
-21267235 1 18265901426860347499
-21279426 13 18200318702242568446
-21315763 129 18340206388278772468
-21315764 268 18271799185487733608
-21421861 104 17678447568487168802
-21792961 116 16988853757672133160
-22061861 79 16630254636545984604
-23081809 10 17967252010141255710
-23402539 116 18410006675922581030
-23559900 14 18269827782772249217
-23569914 152 16121640120891950812
-23569943 247 16299768877625133602
-3004659 81 18260548944690885054
-34797466 226 17703519908191794388
-350125 39 18410576206230051769
-397830 11 12757729689557694260
-4214541 1 18410292518833357317
-441001 317 18272088283767260641
-445580 37 18411429418763504996
-5104073 3 18337392634527744090
-5283173 99 18342181029410140860
-531348 171 18060138708599537630
-6299153 45 18189611645179040562
-6327066 14 18118114785087114237
-7062679 6 18408045104423985012
-7808743 9 18337389340620078297
-9981440 41 18409169883598175571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.69
-15.83
-3.05
-0.92
-15.31
-1.38
-0.12
-4.25
--0.15
--7.05
--0.07
-0.74
-0.34
--0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-912.453
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002446.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002446.sdf
deleted file mode 100644
index 058786da08d59d31107c504c1c0d904597cfe46a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002446.sdf
+++ /dev/null
@@ -1,487 +0,0 @@
-49830636
-  -OEChem-10062121553D
-
- 63 68  0     0  0  0  0  0  0999 V2000
-   -3.4510    0.2957   -2.2679 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7880    0.6954   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1121    0.3094   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7280    2.7030    0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3045   -2.1783    1.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9765   -1.9298    1.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6671    2.0612    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9011    2.2202    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5528    2.5278    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2012    0.6916   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5857    1.6093   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5672    0.2578   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4572   -0.7819   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2728    2.7541    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2551    1.4027    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7060   -0.8832   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0771   -1.0571   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3484   -0.4930   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5846   -1.5909    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4851   -1.0852   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1865   -1.6852    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9599   -0.6146   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9354   -1.7564    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6738   -2.0324    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2962   -0.5928   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8519   -1.2602    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3822    3.7935    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9816   -0.7879   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8420   -0.5423   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3301   -0.9938   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9032   -0.0995   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2311   -0.4546   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6476   -0.5026   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4910    2.7836   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4116    1.3324    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.5565    3.0539    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3025    3.5677    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1570    1.8451    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4818   -0.0357    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6702    0.3897   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5125    1.6828   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7205    1.7485   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8258    0.3061   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9599   -0.6895    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4314   -0.5993   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0292   -1.7131   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0122    2.7037    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8832    3.7037   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3313    1.3524    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1223    1.2658    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2108   -0.9792   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2498    0.5936   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0661   -0.0758   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8177   -2.0910    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5680   -2.5701    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7527   -0.9223   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5641   -1.3082    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0183    4.7631    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4630    3.7782    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2108    3.7383    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4687   -2.6823    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6340   -1.5102    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0316    0.2044   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 61  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 26  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 58  1  0  0  0  0
- 27 59  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 33  3  0  0  0  0
- 30 32  2  0  0  0  0
- 30 62  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830636
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-36
-34
-21
-159
-144
-90
-62
-80
-92
-20
-63
-112
-163
-129
-157
-127
-27
-83
-133
-47
-79
-86
-40
-28
-13
-35
-137
-59
-77
-99
-18
-23
-7
-128
-125
-109
-25
-84
-121
-135
-147
-151
-75
-6
-14
-48
-123
-82
-156
-111
-113
-39
-106
-148
-145
-105
-134
-31
-98
-64
-85
-73
-74
-150
-19
-76
-141
-117
-67
-138
-164
-53
-29
-162
-37
-107
-100
-15
-166
-2
-24
-69
-158
-10
-154
-165
-115
-104
-26
-43
-22
-118
-65
-108
-16
-81
-155
-110
-139
-5
-56
-124
-149
-130
-96
-132
-51
-54
-30
-131
-103
-136
-55
-52
-57
-97
-8
-66
-160
-9
-78
-114
-119
-91
-71
-95
-68
-93
-45
-32
-70
-87
-58
-142
-41
-153
-122
-89
-50
-102
-146
-116
-17
-143
-3
-60
-44
-38
-11
-161
-12
-33
-61
-49
-72
-4
-94
-42
-152
-88
-140
-120
-126
-101
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 0.38
-11 0.27
-12 0.27
-13 0.41
-14 0.27
-15 0.27
-16 -0.14
-17 -0.14
-18 0.32
-19 0.05
-2 -0.56
-20 -0.18
-21 -0.2
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.48
-26 0.29
-27 0.27
-29 -0.2
-3 -0.81
-30 -0.15
-31 -0.11
-32 0.06
-33 -0.02
-34 0.1
-35 0.1
-36 0.1
-37 0.1
-38 0.1
-4 -0.81
-5 0.3
-53 0.15
-54 0.15
-55 0.15
-6 -0.71
-61 0.27
-62 0.15
-63 0.15
-7 -0.19
-8 -0.2
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 acceptor
-5 1 28 30 31 32 rings
-5 16 18 19 20 21 rings
-5 5 6 20 21 26 rings
-6 16 17 19 22 23 24 rings
-6 3 4 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.5797
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.088
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17095516310418246178
-10029044 110 18412544340175178873
-10533779 47 16370997474102098690
-10666366 153 14189576330095357235
-10952577 141 18059856165204066239
-11181472 205 17916590830607028963
-11408170 108 9007067884867018389
-11421887 21 18411423947677588748
-11534866 41 13912321265979803664
-11638347 137 11169911684399686287
-11973864 220 17774730758487744113
-12013929 94 18340768256829785535
-12089408 11 18341608201591608415
-12144603 126 18343300362702267701
-12498461 61 12035452753209186033
-12592606 108 9943811092400053390
-12838862 33 17095789002002493631
-13383665 225 17060352782032659473
-13383668 254 18340782515539999081
-13530399 1 18342740694299955593
-14040221 8 16702307832352967177
-14117953 113 13110963136580947741
-14202775 3 8934994889704432813
-14216079 64 11527955564853743278
-14428016 248 18343584024049557497
-14617042 71 18408604785712602501
-15198563 99 14764354799955275707
-15247644 1 11025798695690724569
-15392192 104 13695871407378639274
-15840311 113 18408042923176516246
-16728433 281 16987450698793312033
-19302320 297 16877944984211280844
-19315958 150 18339366258907559703
-2026 5 9799154936979553500
-20501277 279 17748826307074497733
-20812841 46 17967524672251432754
-21033648 29 18043799005167153432
-21095123 293 18343303631378647497
-21362267 313 18271243798718629634
-21795232 338 18336266860219925091
-21895431 317 10809334538505368929
-3178227 256 17167870742805235255
-335352 9 13686295781776035439
-34797466 226 18413106152579400198
-4353968 344 11600009826493318139
-44389302 135 12179840590225382593
-45270241 37 18201723920963239022
-474113 269 9151170957013607903
-5028188 123 17917705834540525367
-59682541 35 16950568758049378847
-6204607 403 18336271239968384797
-9663363 56 13758067485922361998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-657.18
-41.43
-3
-1.51
-72.04
-3.01
-0.04
-47.85
--8.8
--4.55
--1.55
-1.52
--0.27
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1416.313
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002450.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002450.sdf
deleted file mode 100644
index 33914d3139f3b455ed61753d9fdb1243950cf9d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002450.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-49830968
-  -OEChem-10062121553D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    2.6968   -1.9090    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2225    0.5857   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6760   -2.8469    0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6202    0.0952   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0127    0.4090   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7774   -0.7609    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4269    0.3287   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1580   -0.6654    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6881    1.6317   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8608    0.5301   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0858    1.6886   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5425   -2.1425    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1581    0.9943    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0885   -0.4139   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5508    0.9169    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4812   -0.4913   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2123    0.1742   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8173    1.8755   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1296    2.5609   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5205    2.6787   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6615    1.5745    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5403   -0.9318   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3977   -2.6717    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1094    1.4389    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9853   -1.0713   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9030    1.7362   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5627    2.5201    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5647    2.3393   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1513    0.5780    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1002   -0.4426   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830968
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.02
-10 0.08
-11 -0.15
-12 0.14
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.1
-18 0.28
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-29 0.4
-3 -0.41
-30 0.4
-4 -0.9
-8 0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-5 1 3 6 8 12 rings
-6 5 6 8 9 10 11 rings
-6 7 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C3800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.4689
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.619
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18409729556200697450
-10980938 120 18410576149941646872
-11471102 20 18408321072946563029
-11796584 16 15123520198278343076
-12107183 9 17621325637252922769
-12236239 1 18131634487040186757
-12553582 1 17905325122098696427
-12644460 14 18260264123259275090
-13140716 1 18191583271190775400
-13380535 76 18334577975123534354
-13583140 156 16010129060431100972
-13760787 19 18273493494583317815
-13836976 161 18260551168492063980
-13862211 1 18264488395805493898
-14251717 144 18409446972858732315
-14576447 43 18200018664279911495
-14790565 3 18336838592632510396
-15279307 12 18343862238434246039
-15375358 24 17821449053983136633
-15375462 189 18201716237171033835
-15442244 35 18124598570189137417
-15536298 74 18272934886546459430
-16945 1 18334859415761436572
-1813 80 17911247113649010878
-19422 9 18130507423039016267
-200 152 18343016710092884741
-20279233 1 16877665651890246737
-204376 136 18261958556561140644
-20559304 39 18201155460217869577
-20645477 70 18336540509048154503
-21054139 6 18268983362031466239
-21065198 48 18272655602393408105
-21267235 1 18341902839746152383
-22445834 79 18343019956855915545
-2255824 54 18410296904074035958
-22854114 111 18410858741641567937
-23402539 116 18201715214916407700
-23402655 69 18341609296338549517
-23419403 2 14204724228544915586
-23598291 2 18057892346440593691
-25 1 18335979848079881438
-2748010 2 17976265956436346740
-3071541 37 18333735710841351670
-33824 294 18334295353168951122
-34934 24 18272368668218053269
-4072396 5 18187911885975179128
-42630746 31 18411418401845212894
-4340502 62 18259991491899873035
-4409770 3 15099265367054807509
-474 4 18337112366389318072
-4990 188 17775014483440792924
-5104073 3 18337112255173635601
-602551 16 15554149472167865391
-603831 33 18130777967455613333
-633830 44 18343028817331600428
-7364860 26 18342740663580478342
-77492 1 18060135414759787509
-81539 233 18113336418783442826
-8272917 22 18410296874209647061
-9981440 41 16478504705714956672
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-348.73
-8.82
-2.15
-0.84
-3.81
-1.25
--0.02
--3.1
--0.33
--2.33
-0.24
-0.6
--0.05
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-776.696
-
-> <PUBCHEM_SHAPE_VOLUME>
-189.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002479.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002479.sdf
deleted file mode 100644
index 04ef3a3af3ff88da5131664acfc73f6a75407f32..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002479.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-49830537
-  -OEChem-10052120443D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-  -10.3145    0.7824   -0.4114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.1738    1.5944   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6174   -3.7345   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4882    0.5175    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3560   -3.9207    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1558    0.2869    1.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4874    0.1663   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0250    4.2779    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8472   -1.6918    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2689   -0.4371    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1913   -1.8388   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2389   -3.0195    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5220   -3.2660   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8799   -0.2514    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0677    0.6652   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0017   -0.7683   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4217    0.5008   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1021   -0.2758   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5212   -0.0486    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5677    1.5255   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8009    0.1058    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4424   -0.0971   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8191    0.1300    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0802    2.9301   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5674    2.9248    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3402    0.3129    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4606    0.4973    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8445    0.2822   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8287    0.6591    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6364    0.2191   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6045    0.5935   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0226    0.3780   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9081   -3.1121    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4421   -3.2822   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2932   -4.9272    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6474    1.6696   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0321   -0.9435   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1611   -0.4335   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2741   -0.0275    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7625    0.9081    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0942    1.1019   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1667   -0.1245   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0837    0.2871    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5011    3.3626    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8849    3.5710   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2852    0.4245    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7540    2.2907    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1451    2.5181   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0293    4.2653    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8829    4.8718   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2572    0.8249    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1962    0.0526   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6442    0.3303   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 26  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 49  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 36  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 37  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830537
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-63
-6
-44
-54
-33
-4
-12
-23
-53
-36
-34
-40
-32
-48
-10
-47
-9
-51
-3
-21
-5
-18
-56
-37
-35
-20
-16
-43
-62
-15
-2
-8
-30
-42
-45
-22
-39
-28
-61
-58
-7
-25
-57
-49
-52
-17
-31
-27
-60
-59
-26
-24
-11
-50
-13
-65
-19
-64
-38
-29
-46
-55
-14
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-11 0.09
-12 0.44
-13 0.54
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.28
-21 0.1
-22 -0.15
-23 -0.15
-25 0.27
-26 0.56
-27 0.14
-28 0.23
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.18
-32 -0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.28
-42 0.15
-43 0.15
-46 0.4
-49 0.36
-5 -0.73
-50 0.36
-51 0.15
-52 0.15
-53 0.15
-6 -0.58
-7 -0.57
-8 -0.99
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 donor
-1 8 cation
-1 8 donor
-3 6 7 26 cation
-5 4 7 26 27 28 rings
-5 5 9 11 12 13 rings
-6 14 18 19 21 22 23 rings
-6 27 28 29 30 31 32 rings
-6 9 10 11 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.4215
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18059572452544158023
-10595046 47 18270967843080583377
-10835480 77 18335144214889762921
-11181472 205 17986120613237792345
-11456790 92 13190339067556147925
-11607047 191 18040993004137627136
-11607047 74 17274814767430467058
-11638347 137 10159694708163497685
-12082328 90 18409730618149668709
-12144603 126 17989212530103070553
-12838862 33 18341044229510129032
-13008946 282 18340193143064408312
-13150687 139 17988095469507312222
-13533116 47 18271525299496539386
-14117953 113 18336838580601975852
-14118638 360 18272374139758800201
-14400156 350 17749680705219950588
-14415360 78 18124869316966121444
-14675020 138 16153423948386612496
-15183329 4 18115871807104184003
-15419008 145 13190324769620101551
-15510794 2 17894918417263083323
-1577012 14 17917436393735039201
-15890870 6 18339365296866657208
-20105231 36 10880002354325501332
-20157964 124 18335423448109991446
-20554085 129 16443063906676735088
-21057603 11 18188204434132830522
-21150785 3 17775850129057098173
-23081809 10 17988366970995065291
-23522609 53 17630912450707652449
-23528521 120 18187638134146277829
-3178227 256 9583522006162904068
-34797466 226 18113337479930430887
-3633792 109 18335704871700056131
-4073 2 18334581273790741403
-4098825 35 18265331699970343861
-4149490 64 18334017185417941746
-4403749 210 18119817060956583986
-44249763 50 17168147866795543411
-4516262 110 18341331180379796348
-45270241 37 18410296869762069727
-45377200 153 15482100704746673671
-5470011 282 18411980252819795663
-57634706 306 18196650912200065352
-6058803 2 17556880026327251042
-6700243 42 16414096100296441705
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-622.88
-30.15
-3.47
-1.39
-34.89
-1.26
-0.27
--23.77
--8.76
--15.52
--0.24
-2.19
--0.15
-0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.328
-
-> <PUBCHEM_SHAPE_VOLUME>
-338
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002480.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002480.sdf
deleted file mode 100644
index 46fa7238560045295870256be3a9d80d8b92f86a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002480.sdf
+++ /dev/null
@@ -1,217 +0,0 @@
-49830949
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    1.7130   -0.5006   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3418    1.8679   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7544   -1.3672    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5155    0.7813    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1055   -0.9277    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5490    0.2202   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0040    0.0097   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3513   -0.7764   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1979    0.8075   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0746    1.5821   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7019   -0.1050   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6865   -0.0754    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8019   -0.5469    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0825   -0.3046   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0670   -0.2751    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7649   -0.3897    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0697   -1.8236   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6422    2.4209   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1840   -0.0403   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1566    0.0125    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6260   -0.3938   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5986   -0.3413    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8398   -0.5451    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8654   -0.2549    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3838   -1.9038    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 13  2  0  0  0  0
-  4  9  2  0  0  0  0
-  4 13  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830949
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 0.6
-10 0.38
-11 -0.15
-12 -0.15
-13 0.6
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.06
-19 0.15
-2 -0.58
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.4
-25 0.4
-3 -0.71
-4 -0.57
-5 -0.88
-6 -0.01
-7 0.03
-8 -0.18
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 5 donor
-4 1 2 4 9 cation
-4 3 4 5 13 cation
-5 1 3 4 9 13 rings
-6 1 2 6 8 9 10 rings
-6 7 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.6079
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.825
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11471102 20 18408885165667357084
-11578080 2 17487305262890001913
-11615757 297 18413107286128401811
-11796584 16 16660636320116978586
-12032990 46 18261114071116357624
-12186901 62 16081081576642414223
-12236239 1 17775286080018888247
-124424 183 18040715870243834403
-12916754 54 18339357595620069151
-13296908 3 17894630370331950265
-13581323 91 16343985814639094085
-13690532 89 18413106164756958574
-13760787 5 18411141354842699460
-13862211 1 18410569557684299354
-14252887 29 18201443541218583598
-14386348 63 17894352185342496939
-15242439 84 17676482844033930695
-15375462 189 18130787849763950242
-15653759 3 17240199958674117353
-17862501 102 17561361785803281707
-1813 80 18271823284643956380
-18186145 218 17458060469540530977
-19026448 4 17022903479644705180
-19026448 5 17131833196077903240
-1986462 14 16660362580486896535
-200 152 18272083903391027541
-20279233 1 17821729442222416595
-20325693 3 15864070962478799235
-20645477 70 18408037403373777286
-21267235 1 18412834568548082502
-22094290 60 16225765212002918581
-221490 88 18191028017423154971
-22646028 1 17917709119409524527
-2297311 6 16443071582205025815
-23175994 123 18186524302148081269
-23402539 116 18202560653078701317
-23557571 272 16805601430501575095
-23559900 14 17022615356332901050
-26918003 58 18408044013549693315
-42 15 16702305637176252926
-474 4 17699836620973786824
-4990 188 13262678110668632786
-573450 72 17060619993063978027
-602551 16 15123218992005349677
-77492 1 17703513280888412397
-9981440 41 16907471461856352193
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-304.37
-9.5
-1.25
-0.98
-1.28
-0.41
-0.01
--2.77
-0.07
-1.08
--0.01
--1.33
--0.06
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-675.736
-
-> <PUBCHEM_SHAPE_VOLUME>
-157.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002553.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002553.sdf
deleted file mode 100644
index a65755fcb362267865bd374dcf4573968888cac1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002553.sdf
+++ /dev/null
@@ -1,193 +0,0 @@
-135741685
-  -OEChem-10052120443D
-
- 20 21  0     0  0  0  0  0  0999 V2000
-    2.8143   -1.5803   -0.0824 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5537    1.9536    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1487    0.9113   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6680   -0.2337    0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1206   -2.0726   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3400   -0.0021    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9929    0.1589    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1592   -1.2117   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2694    0.7908    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3413    0.7497    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4591   -0.2601    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1625   -1.5716   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5096    2.2485    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8726    0.1194    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2309   -3.0787   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9173   -2.3486   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0709    2.6608    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5783    2.4889    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0621    2.7586   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4078    1.0992   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135741685
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 0.18
-10 0.64
-11 0.03
-12 -0.05
-13 0.18
-14 0.71
-15 0.4
-16 0.15
-2 -0.57
-20 0.5
-3 -0.65
-4 -0.57
-5 -0.58
-6 -0.51
-7 -0.09
-8 0.12
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-3 3 4 14 anion
-5 1 6 7 8 9 rings
-6 5 7 8 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081740F500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.025
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.788
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18410859862754502859
-10608611 8 18335135393048295517
-10967382 1 18411419531352968440
-10980938 120 18338516442800849872
-11132069 177 18343291587524997250
-11206711 2 18193843630499430092
-11471102 20 18339075999840864221
-12032990 46 18409175385060527227
-12382932 28 18339920545003726392
-12524768 44 18411420626443112886
-13140716 1 18339641251955129538
-13380535 21 18266187308108987306
-13380535 76 18340482369892201514
-13897977 150 18340484581452114888
-14325111 11 18410574011095334721
-15219456 202 18334293150045750989
-15775835 57 18339930423460213860
-16945 1 18340768148162405198
-17844478 74 18041005033459937605
-18186145 218 18272092698956626612
-193761 8 17762900265651329779
-20201158 50 18410290268212530415
-20645477 70 18341043026428123703
-20715346 28 18113900472411454053
-21501502 16 18268988876626925646
-2334 1 18195806503673835582
-23402539 116 18271512105678584110
-23402655 69 18195509425819579949
-23463225 33 18410012134857519594
-23493267 7 17604147030335646169
-23552423 10 18335982085947928590
-23559900 14 18128828628610361276
-2748010 2 18267589185460898982
-5084963 1 17987795207425984250
-528886 8 18412821408493883618
-53812653 166 18199749322253483088
-63268167 104 18342739628324249763
-7364860 26 18343585153335695464
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-264.39
-5.27
-2.14
-0.7
-1.9
-0.21
-0.02
-0.58
--0.13
--1.23
-0.03
-0.31
-0.03
-0.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-565.484
-
-> <PUBCHEM_SHAPE_VOLUME>
-149
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002586.sdf
deleted file mode 100644
index 531e966458143568b1c8f8498cce487780b42c2d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002586.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-25016188
-  -OEChem-10052120443D
-
- 47 51  0     0  0  0  0  0  0999 V2000
-   -2.4573    1.5478    1.4396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.0537    0.6274    0.1157 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1489    0.3090   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2193    2.1345    0.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3957   -0.2521   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0826    0.0467    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9295   -1.9794   -0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2597   -2.0662   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9943    2.9308    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2802    3.3066   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9829    4.3593   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2440    0.7291    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4455    0.0304    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2742   -0.7179    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0667    0.0201   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4845    0.2021    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2886    0.9004   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0592   -0.6644   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4222   -1.3620    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1598   -1.2953   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0765    0.0794    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7174   -1.8449   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4099   -1.5378   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7368   -1.9167   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7518   -0.3573    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3926   -2.2815   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7128   -0.9479    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3812    2.7042    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7213    3.0194   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1972    3.2978   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3724    5.0628    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8953    4.7781   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1243    2.5924    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7453   -0.7389    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6030   -1.7390    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3807   -0.9294   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3878    0.5238   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1954    1.2021    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1974   -0.2056    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8562    1.0106   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9982    1.9044   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4698   -2.4417   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0418   -2.9718   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9568   -2.9756   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0173    0.2171    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1390   -3.2033   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7840   -1.0921    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25016188
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-73
-66
-31
-86
-65
-53
-85
-8
-14
-26
-80
-45
-37
-13
-43
-82
-78
-16
-95
-33
-88
-63
-20
-15
-72
-5
-42
-87
-41
-49
-55
-39
-35
-38
-75
-17
-6
-94
-29
-11
-21
-81
-59
-84
-10
-77
-3
-98
-52
-34
-58
-76
-32
-67
-12
-54
-62
-30
-69
-92
-23
-47
-96
-19
-2
-46
-4
-56
-71
-24
-97
-18
-44
-93
-28
-83
-22
-90
-79
-27
-61
-64
-57
-74
-89
-9
-51
-7
-68
-91
-25
-36
-60
-99
-50
-48
-40
-70
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.2
-11 -0.2
-12 0.41
-13 0.04
-14 0.37
-15 0.37
-16 0.28
-17 0.28
-18 0.1
-19 0.26
-2 -0.08
-20 0.72
-21 0.18
-22 -0.15
-23 0.1
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.11
-28 0.1
-29 0.1
-3 -0.56
-30 0.1
-31 0.1
-32 0.1
-33 0.4
-4 -0.67
-42 0.15
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.84
-6 -0.62
-7 -0.6
-8 -0.57
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 7 donor
-4 6 7 8 20 cation
-5 2 13 19 24 27 rings
-6 18 21 22 23 25 26 rings
-6 3 5 14 15 16 17 rings
-6 6 8 12 13 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017DB77C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.1089
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.749
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 15737370607862582259
-10688039 33 18040999501827267660
-10763959 59 18261107474294861933
-11045977 3 17967540099004015139
-11421498 54 13118547525282857156
-12166972 35 18272369775940022360
-12236239 1 17989203750298321655
-12838862 33 18340751720450691792
-13402501 40 18260543407412508476
-13583140 156 18113340812704195019
-14068700 675 18059852852903864944
-14117953 113 18342458110287168325
-14170010 4 18411698798948669184
-14464042 87 18131637767968063408
-15183329 4 18272931609154246047
-15419008 47 17749106669407188285
-15420108 30 17696482784017481633
-15439362 3 18119812662847463956
-15483637 11 18048876295169552996
-16087824 20 18338516344207129924
-16993438 75 17899978235887005581
-17492 89 18122625221864595446
-17980427 23 18059583451253990893
-18335252 114 18337942425138810869
-18681886 176 18343011216138974307
-19301679 30 17973995156152601378
-20715895 44 18342174458389908789
-21033648 29 17676476276628093141
-21033650 10 15553073020061440827
-21133410 38 16760853253263148473
-21133410 90 17631719492253710361
-21267235 1 18341339911821500986
-21298829 104 18343022211371595384
-21344244 181 11963666661392235024
-21792961 116 18041835100758011142
-221357 26 18335134267840743132
-23559900 14 18270955851188683315
-24771293 8 18127677431250764576
-249057 3 18412825797924372255
-3103668 31 18118402835521520772
-3178227 256 18336558161400612787
-335352 9 18412262848234454846
-340366 18 18342176704214842806
-350125 39 18341896289883817080
-397830 11 17823994518444633195
-4073 2 18041002890013613162
-57724786 102 17604431945755481644
-58902169 19 18130211723599880383
-59755656 520 17822006523627782787
-9981440 41 17402325370841764904
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.59
-16.96
-3.43
-1.02
-9.05
-4.01
--0.02
--2.38
--0.21
--3.84
-0.7
-1.44
-0.25
--0.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1130.19
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002599.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002599.sdf
deleted file mode 100644
index b74e716f51027c7728e2a03da0d2ce5c34107583..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002599.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-44247753
-  -OEChem-10052120443D
-
- 48 52  0     1  0  0  0  0  0999 V2000
-   -4.4332   -3.8135    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1346    1.3902   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2372   -0.5371   -0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9417    4.4889    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4695    1.1336    0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1720   -0.4146    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7332   -1.0733   -1.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1436   -2.5242    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8537   -2.2446   -0.5166 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.4925   -2.8693   -0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.6413   -0.7544   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5177   -1.7958   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1773   -2.6248    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5580   -4.1101    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6575    0.7080   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3103    0.8242    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4151    1.8547   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7162    2.0913    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8243    3.1143   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4794    3.2598   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6377    2.2371    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1947    3.5022    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3688    4.5861    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6476    0.7665    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3351   -1.1170    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0278   -1.8297    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8489   -1.7678   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5416   -2.4806   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6100   -2.6632   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2876   -3.0962   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8037   -0.5110   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3286   -0.1663   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2639   -1.9351    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5981   -1.8431   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8859   -1.8534    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2443   -2.8261    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0012   -4.9450   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5829   -4.4264    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7143   -0.0689    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4671    1.8197   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4386    3.9976   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2374    3.6514    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0250    0.3490    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7483    5.5995    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8044   -0.6669    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7187   -1.8725    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1694   -1.7331   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4381   -3.0384   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 20  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 25  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 40  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 41  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44247753
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-34
-18
-24
-26
-33
-17
-3
-39
-40
-5
-20
-37
-45
-7
-19
-44
-38
-6
-28
-11
-13
-9
-14
-47
-48
-51
-12
-21
-16
-50
-2
-15
-27
-32
-30
-43
-10
-35
-31
-23
-1
-36
-8
-42
-22
-29
-41
-49
-25
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.56
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.1
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.57
-20 0.31
-21 0.12
-22 -0.15
-23 0.16
-24 0.69
-25 0.43
-26 0.16
-27 0.16
-28 0.16
-3 -0.84
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-5 -0.55
-6 -0.55
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 acceptor
-5 1 9 10 13 14 rings
-5 3 9 10 11 12 rings
-6 15 16 17 18 19 20 rings
-6 4 18 20 21 22 23 rings
-6 7 8 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A32AC900000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.8057
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.448
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17896590684017598058
-11056379 131 18124880054125197100
-11103572 95 17323818029228574923
-11285246 1 17967250918370380107
-11315621 246 18193846942726181156
-11409948 41 17479157014783760903
-117089 54 18338243750885651246
-11809386 21 18262514789101594530
-11963148 33 18194389225228869506
-12107183 9 18270698566501739427
-12422481 6 17418381293722445422
-12788726 201 18261950730846437090
-12969540 37 18048872193464891637
-12990986 174 18411696561101792300
-1361 87 17823420572995918355
-13690498 29 18261117356755751020
-13785724 45 18267594679198960595
-13911852 28 18267582606061891375
-13955234 65 17766561626745911593
-14251757 5 18337952264370730798
-14844126 61 18265051344993446513
-14863182 85 17398952064482864453
-14866123 147 18340771443103798577
-15042514 8 18411699851094590553
-15250474 111 17973437707888209898
-15320294 125 17682669624207348322
-15728490 83 18263369105046569106
-15927050 60 17478887191715115629
-15968369 26 17685197766205681885
-16090146 7 17766288578406001368
-16120349 21 18342468006640793843
-16719943 64 18051125891695936141
-17138139 8 18040149596508414410
-17686467 74 18412255126874734704
-17859628 70 17834395996694969257
-17909252 39 18194686096972454560
-19611394 137 18200578226210882194
-19958102 18 17832700180513854764
-20775530 9 18335696178211599255
-21133410 32 16083084990013316450
-21307412 95 18341322306813534149
-22440779 20 15909157467636795708
-22849339 104 18124608483063418756
-23379529 103 18412262869376734702
-23466295 7 18411142415847554993
-23559900 14 18339630257049886901
-23569914 152 18053064494812364279
-32027 91 18340480188307187207
-3383291 50 18268424647305961321
-3421961 26 18124311863947703913
-3737641 26 18193280912669505649
-395649 100 18337674093390344758
-437795 163 18335423509030545238
-4394409 98 17900819353723787109
-44062 13 18409729521593032871
-4435113 14 17343519816812411198
-44880168 125 17346328093879342374
-463206 1 18408324384556414963
-508706 21 18199191689580656270
-5309563 4 18411698833124447167
-5486654 36 18412550911901955217
-56633871 153 18199189662852288799
-613672 6 18267840917577854346
-6371380 46 18199459957944836233
-7970288 3 18410853261395745234
-88748 71 18336548325698514583
-9980921 52 17555722563239896879
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-534.6
-14.01
-6.64
-1.01
-18.43
-3.33
--0.01
--20.77
--1.1
--4.7
-1.04
-0.53
--0.53
-1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1184.51
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002613.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002613.sdf
deleted file mode 100644
index ef834e604ed979abe0f5e6915405760f5ec336ee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002613.sdf
+++ /dev/null
@@ -1,439 +0,0 @@
-49830465
-  -OEChem-10052120443D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    4.7358   -1.9723    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8118    3.6057    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0955    2.2717   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4287   -0.2141   -1.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4995   -4.7123    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4607   -1.4241    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4763   -3.7901    0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3682   -2.0593    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1748   -1.0842   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4275   -2.8311    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2456   -4.2020    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9547   -2.6040   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6890   -2.0087   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8204   -2.6468    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1106   -1.7819   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0071   -4.8156    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1088   -3.9837   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0222    0.9649   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1272   -0.6066   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2634    2.0652   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8402   -1.1510    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2283    0.2763    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3552    1.9932    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3945    3.1546   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4948    0.6084   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3267    1.2836    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6916    2.6229    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8597    1.9477   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5781    3.0107    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6174    4.1720    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9581    2.9548   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7093    4.1001    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5341    3.1953    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4024    3.6604   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5512   -0.9362   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1244   -5.8874    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0934   -4.4438   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7567   -5.6806    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9665    0.6687   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3675    1.3120   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3715   -0.0379   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8287   -0.6547    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0435    1.1535    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5388    3.2220   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2066   -0.1655   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3683    1.0015    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4290    2.9554    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9406    5.0199    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1821    4.0132   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8829    4.8923    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9762    2.6317    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6183    2.6533    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9602    4.1052    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7486    4.1586   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3955    4.1564   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4235    3.7344   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 27  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 35  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 30  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  2  0  0  0  0
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- 28 31  2  0  0  0  0
- 29 32  2  0  0  0  0
- 29 47  1  0  0  0  0
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- 34 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 34 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830465
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-64
-98
-82
-49
-78
-54
-130
-58
-19
-121
-84
-70
-59
-87
-116
-60
-57
-34
-92
-18
-104
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-99
-41
-63
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-80
-21
-40
-62
-72
-56
-103
-61
-118
-85
-10
-68
-46
-102
-50
-106
-131
-93
-133
-107
-76
-96
-37
-48
-134
-20
-113
-33
-86
-95
-128
-115
-105
-97
-122
-94
-12
-132
-119
-17
-110
-47
-120
-109
-32
-90
-6
-79
-44
-29
-101
-35
-27
-66
-65
-124
-15
-30
-28
-125
-55
-5
-38
-108
-3
-89
-43
-74
-114
-4
-45
-71
-83
-13
-25
-126
-127
-67
-26
-42
-117
-53
-23
-81
-31
-22
-123
-8
-69
-75
-7
-16
-112
-77
-111
-51
-11
-52
-100
-14
-91
-9
-2
-39
-73
-88
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-11 -0.15
-12 0.05
-13 -0.15
-14 0.35
-15 0.17
-16 -0.15
-17 -0.15
-18 0.4
-19 -0.3
-2 -0.36
-20 -0.14
-21 0.54
-22 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.36
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.28
-34 0.28
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 0.31
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.3
-50 0.15
-6 -0.49
-7 -0.71
-8 -0.23
-9 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 donor
-5 4 8 9 15 19 rings
-5 5 7 10 11 14 rings
-6 10 11 12 13 16 17 rings
-6 20 23 24 29 30 32 rings
-6 22 25 26 27 28 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A4100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.8018
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18340772529203627265
-10439779 11 18338784737040251408
-10675989 125 18337954468364563714
-10917259 69 18410015443137729316
-11017883 126 16758893919062731993
-11059048 146 18411974784804487009
-11408170 253 17975146649305148660
-11479125 193 18338241475037509057
-11828042 163 18269001895569176870
-11973864 155 18341629108907116145
-1200032 147 18114186332940164416
-12107183 9 18188750813759187834
-12925494 130 18410567371719609881
-13944108 23 18195809570438578260
-14251764 75 18338801113549804799
-14664723 55 18187933927700103836
-14790565 3 18410853227151603151
-14849402 71 18120936096809952427
-15082195 135 18196063618192279135
-15150948 74 18409161112853262517
-15320291 9 17835222820812939429
-15320295 198 17469041056514239261
-15320467 1 18266455593225768921
-15351339 4 18341322349441609425
-15400415 2 18410008823354104980
-15980000 95 17688583871763660298
-16067689 134 18198353857378408801
-16112460 7 18341333292844524249
-16728433 281 18191035693469204148
-16990350 14 18337948983337665152
-16992727 255 18263650731338658316
-17627616 140 18340765923786486857
-19302320 297 18122061996948514499
-21133410 58 16390711416456588665
-21133410 62 18339374010752927745
-21859007 373 17911229848465556144
-22122407 14 18338519642884288795
-23569914 152 17700436701921113798
-4058900 60 18334294275353764410
-4173938 77 18052830147946476893
-437795 171 18189327962167958757
-5104073 3 17970066643903113275
-5223283 242 17412204052930699951
-53794403 172 18267026042107478767
-54324442 115 18125438858881296369
-550186 72 18266174127540755919
-5951187 136 18056768628277502655
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.21
-18.4
-8.29
-1.03
-3
-3.51
-0.1
--27.2
-2.54
--1.16
--1.72
--0.7
--0.71
--2.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1444.406
-
-> <PUBCHEM_SHAPE_VOLUME>
-351
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002660.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002660.sdf
deleted file mode 100644
index 4c2b980f7bbe5a228c24ab54508ee64d620c6129..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002660.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-49830649
-  -OEChem-10052120443D
-
- 70 73  0     0  0  0  0  0  0999 V2000
-   -0.1192   -3.2732   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2035    4.7333   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1362    3.9438   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0010   -0.3415    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2663   -0.6683    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7068   -1.2068    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6785    3.9117    0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5522   -1.6389    0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3449   -2.6280   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1477   -1.9061   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2433   -3.0179   -2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5706   -3.9580   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7083   -1.8530   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8171   -2.3660   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0946   -1.3241    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7294    0.9116    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8673    1.7905    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3195    1.2847    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5950    3.0423    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2978   -2.1578    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0470    2.5364    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1849    3.4153    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6967    3.9595    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8086   -2.2535    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6452    4.7899   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9872   -1.5107    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2290   -2.1869    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2309    2.9839    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8536   -3.6431    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1977    4.1634   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9607   -0.1116    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2555   -3.5860    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0748   -4.3080    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4076   -1.4441    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1414    0.6105   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3626   -0.0545   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6055    3.3617   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1360   -3.5557   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3770   -3.6637   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1271   -2.1235   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7148   -4.6339   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4619   -4.4915   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6938   -3.7518    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5496   -2.4541   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6824   -0.9248   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9124   -1.5860    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4457   -3.3229   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4114   -0.3318    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4100    1.5125   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9904    0.6106    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5052    2.8263    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9794    4.3880    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5442   -0.6434    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4481    5.0316    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1280    5.7215   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0985    2.4823    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5286    2.2193    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5555    3.5606    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9678   -4.2437    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6893    3.2097   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9341    4.8401   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0397    0.4610    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1989   -4.1266    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1108   -5.3890    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3733   -1.9430   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1067    1.6920   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2813    0.5081   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0632    2.3873   -3.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3243    4.0243   -4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7511    3.2175   -4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3 30  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 47  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 49  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 30  1  0  0  0  0
- 25 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 60  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 62  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 37 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830649
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-52
-58
-28
-14
-38
-43
-32
-55
-42
-57
-37
-11
-34
-18
-20
-6
-45
-40
-41
-53
-62
-59
-44
-51
-61
-13
-46
-26
-17
-22
-15
-54
-50
-25
-9
-27
-7
-47
-10
-35
-29
-4
-49
-60
-21
-12
-24
-39
-48
-19
-2
-56
-5
-36
-30
-3
-16
-8
-31
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 0.69
-21 -0.15
-22 -0.15
-23 0.54
-24 0.12
-25 0.3
-28 0.3
-29 -0.15
-3 -0.56
-30 0.28
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.28
-4 0.59
-47 0.15
-48 0.37
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.15
-53 0.37
-59 0.15
-6 -0.49
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.66
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 4 5 10 14 15 rings
-6 16 17 18 19 21 22 rings
-6 24 26 27 29 32 33 rings
-6 26 27 31 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.8131
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 18192702359680341757
-11093857 5 18195513797358244216
-11093857 51 17541946837119049021
-11513181 2 17986392398161342927
-12925494 130 18412542125026348873
-12978246 48 17762331823057184185
-1361 87 18338787906441480981
-150020 26 18052534675824596353
-15264996 154 17758409847595583055
-15320467 1 17834394906089806737
-15400415 2 17187285111796660289
-15419008 47 18409170986977028287
-15975801 100 17243578581443862325
-16067689 391 16909462200994963030
-16993438 75 17903088737117224833
-21049683 271 18270131248519208494
-21133410 127 17756136040691610149
-23559900 14 18342455971716058979
-245318 6 16454599175727664525
-3103668 31 18192436268675137733
-3493558 16 18268995465786973905
-4066623 53 18408609162410377956
-4144715 1 18266182910374369379
-42626532 9 18043264619834067195
-4409770 3 17978518537918366370
-550186 83 17750774701592870129
-86090 222 17611699563239274245
-9961470 85 18343579651710242513
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-718.93
-13.9
-8.3
-1.98
-2.84
-6.28
-1.24
--18.15
-1.71
-0.55
-1.73
--1.41
-2.77
-5.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1545.644
-
-> <PUBCHEM_SHAPE_VOLUME>
-396.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002690.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002690.sdf
deleted file mode 100644
index ef51eb3e036cda97f42e4f9c71802630aaee4e7f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002690.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-49830911
-  -OEChem-10052115193D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    2.8885    1.9689   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4718   -2.2670   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3757   -1.9594    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3726   -0.4063   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8380    0.3435    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0501   -0.6051    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8060   -0.6899   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5212   -1.2327   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0181    0.7451   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9186   -1.5312    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3502   -0.1209    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4657    1.2727   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3488   -2.6168   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2065    0.4003    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1197    1.4348    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1205    1.4351   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7462   -2.9155    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4614   -3.4583   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5286   -0.8984    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0249   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7152    1.9131   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7760   -0.2673   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3237    2.8148    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3244    2.8150   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8658    1.1203   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4260    3.5048    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9281   -1.1265    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3964   -3.1247   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5387    0.5958   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0415    0.9122    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0429    0.9128   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6124   -3.5707    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3290   -4.5365   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7930    2.9960   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3812    1.2516   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6905   -0.8553   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8428    1.5964   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4025    3.3519    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4039    3.3525   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5847    4.5793    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3785   -2.6191   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 20  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 21  2  0  0  0  0
- 13 18  1  0  0  0  0
- 13 28  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830911
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-30
-2
-8
-20
-11
-26
-5
-12
-3
-15
-4
-29
-21
-6
-22
-25
-27
-24
-19
-14
-23
-13
-28
-7
-9
-10
-17
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 -0.15
-11 0.23
-12 0.04
-13 -0.15
-14 0.44
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.53
-20 0.69
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-41 0.45
-5 -0.49
-6 -0.57
-8 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 1 6 11 12 14 rings
-6 11 12 19 21 22 25 rings
-6 7 8 10 13 17 18 rings
-6 9 15 16 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BFF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.0162
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.712
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18410292506107061752
-10165383 225 18271250418339178857
-10411042 1 17978229688958295851
-10595046 47 18337391660023444974
-11101153 10 18192996147727182693
-11545043 162 18273210932610525442
-12107183 9 18120086187396098450
-13073987 5 18410011065806425330
-13785724 45 17835520424046123746
-14118638 360 18335699485721532306
-14347332 77 18340484594648591095
-14713325 29 18411141355402057099
-15021287 119 17312825983059847044
-15183329 4 18408319974020432712
-15419008 42 18057605361316398318
-17844677 252 18338241565131386596
-20691028 202 18270120102452257481
-21033648 29 17632282502240487354
-21130935 74 18409722968618171538
-21236236 1 18411136952580173333
-21279426 13 18341335483688873198
-21315763 129 18338797922426085644
-21315764 268 18269833275602825961
-22956985 138 16747909295795575011
-23081809 10 17821447980789854246
-23559900 14 18268420420831041881
-23569943 247 16879046578708558058
-283562 15 18408318922202552843
-3004659 81 18334575768306864074
-32027 91 17770798827011634934
-350125 39 18411702119090199291
-4073 2 18114748247917698498
-4144715 1 18410020935578442090
-4197921 191 18261677068536199268
-4214541 1 18410856589836520387
-445580 125 18339930320122451456
-497634 4 18260824938513652159
-5104073 3 18410848876660677048
-5283173 99 18411699898339003752
-531348 171 18335981995474261595
-5372103 7 17170655707254272445
-6057620 51 17829047954994462526
-6327066 14 18190172392046763317
-6328613 192 18408326584176178596
-6677587 24 15873016430659233087
-7226269 152 18131070377055634656
-9995097 60 18411980243965980406
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-512.24
-17.98
-3.98
-0.84
-25.18
-0.03
-0
-3.28
-0
--7.14
-0
--0.99
-0.52
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.301
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002723.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002723.sdf
deleted file mode 100644
index 2da03aee14150340877e5d3ff5a80dcf52b8496e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002723.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-49831032
-  -OEChem-10052120443D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -5.3659    1.7467   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8808   -0.2264    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6164   -1.3458   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4983    0.9604    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6898   -0.5120    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8727    1.3958    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2507    1.4484    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5104   -0.2977    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8729   -0.8656   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7806    0.5841    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2965   -0.4405    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1452   -1.5398   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2688    0.8730    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5381   -1.6113   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6618    0.8017    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0984   -1.5516   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2072   -0.7034   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0426    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6103    0.5446    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0337    0.0460    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5928   -2.4758   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8137    1.8601    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0199   -2.5859   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1811    1.7498    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1844   -2.6299   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2021   -1.1433   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0763   -1.4537    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1558    2.4566    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0697    1.0414    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7236    0.8939    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2219   -0.5334   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2069   -0.5831    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 26  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831032
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.54
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.41
-19 0.57
-2 0.86
-20 0.06
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.4
-29 0.4
-3 -0.71
-4 -0.71
-5 -0.55
-6 -0.57
-7 -0.9
-8 -0.02
-9 0.29
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 acceptor
-1 5 donor
-1 7 donor
-3 4 6 10 cation
-3 6 7 18 cation
-5 2 3 4 9 10 rings
-6 6 9 10 16 17 18 rings
-6 8 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.6965
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.862
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114178674934763528
-10366900 7 15841837754538031586
-10411042 1 17978510833359759230
-117890 112 18412263930233760760
-12107183 9 17619914954637766698
-12236239 1 18343018887039969111
-13167372 99 18341614754936086193
-13533116 47 17846217709493888222
-13785724 45 17618783557268854066
-14251764 18 18272371984407234699
-14341114 176 18409172103757922788
-15048467 5 18410855477382085396
-15196674 1 18410575101885483911
-17834072 33 18273212010520865191
-19141452 34 18409448119905436775
-19427546 62 18262802990492787234
-19489759 90 14620799288867001347
-200 152 17988922271406081531
-20281389 69 18259983760621266277
-20645477 56 18334572460411770013
-20645477 70 18271246019786349662
-20681677 155 18260546753202685531
-21150785 3 15339116870521681784
-21236236 1 18340486768493081351
-21267235 1 18411143494000306190
-220451 1 16774077367329591671
-23402539 116 18201714059717573367
-23402655 69 18342173375535858926
-23536379 177 18411699868347942691
-23559900 14 18272082850723412608
-29717793 49 17703795795373738182
-300161 21 18343579663982531762
-3004659 81 18336829706645010534
-335352 9 18410575080906565478
-34797466 226 17561090228280870492
-34934 24 18410852183247878762
-3545911 37 18410293618519025940
-4073 2 18041003989567166098
-4214541 1 18410856559655626817
-42788 4 18410856547155814311
-4340502 62 16660363670997387178
-4463277 17 18410575080689975437
-5104073 3 18408885156803207722
-542803 24 17489871526964696027
-59682541 35 18335430097505103131
-59755656 215 18339648845515487030
-59755656 520 17748823034157061275
-77779 3 18410575102275711622
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-375.84
-15.72
-1.62
-0.59
-7.49
-0.1
-0
--4.2
-0
--0.61
-0
-0.02
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-823.12
-
-> <PUBCHEM_SHAPE_VOLUME>
-202
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002726.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002726.sdf
deleted file mode 100644
index 28d83eb5637b9bfe4a7e31e97d31a652eaf4e4e4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002726.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-20744853
-  -OEChem-10052120443D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -2.4133   -0.9562    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9816   -1.6125    1.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6613    1.8435    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1090    0.5729    0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3293   -3.4539   -1.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8119   -0.7499    0.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -5.2131    0.4041    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6674   -1.6104    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1199    1.4116   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8512    0.6866    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4011   -1.0951   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0019   -0.1796    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5224    0.3078   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0729   -1.6610   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3094    1.9713    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3056   -1.5724    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5093   -1.9954    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8505   -1.5776    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0455   -1.0053    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9838    2.5248    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2454    1.2292   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6496    3.2873    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8790   -2.8719   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3929   -2.7872   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9736    3.4557    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2351    2.1601   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0993    3.2733   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5157   -0.3298    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5606    0.0020   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0804    0.9360    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6459   -2.5628    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8456   -1.8030   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7078    1.0123   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7454   -1.0694    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7636   -2.3408    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3540   -3.0739    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6741   -2.2754    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0260   -0.0662    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6572    2.6765    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3424    0.3701   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3453    2.5846    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9290    3.3761    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3688    4.1073    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1122    3.4242   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6855   -3.4378   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3194   -3.3219   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8670    4.3220    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5540    2.0179   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3120    3.9975   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 34  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 23  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-20744853
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-186
-410
-335
-3
-266
-18
-85
-542
-162
-289
-450
-149
-107
-206
-381
-40
-125
-314
-110
-183
-295
-146
-270
-91
-21
-145
-243
-346
-521
-46
-569
-169
-417
-233
-111
-174
-47
-524
-57
-36
-16
-29
-242
-25
-122
-80
-413
-200
-528
-60
-152
-10
-129
-462
-171
-431
-4
-127
-330
-511
-352
-48
-370
-375
-2
-76
-280
-167
-258
-108
-229
-192
-543
-106
-403
-515
-185
-404
-427
-64
-480
-406
-199
-38
-392
-263
-301
-45
-158
-139
-27
-363
-261
-168
-297
-32
-221
-100
-285
-12
-113
-19
-37
-98
-44
-538
-398
-460
-24
-75
-234
-6
-331
-350
-14
-53
-343
-290
-272
-49
-380
-442
-575
-35
-367
-41
-255
-102
-282
-274
-9
-144
-116
-157
-237
-56
-8
-42
-479
-20
-507
-82
-287
-182
-548
-131
-121
-55
-228
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-12 0.29
-13 -0.15
-15 -0.33
-16 0.08
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.99
-20 -0.15
-21 -0.15
-22 0.18
-23 0.16
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.15
-3 0.3
-33 0.15
-34 0.36
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.27
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 0.27
-7 0.14
-8 0.28
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 3 4 10 12 15 rings
-6 10 11 12 13 17 18 rings
-6 5 14 16 19 23 24 rings
-6 9 20 21 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-013C8A9500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.0719
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10256941 240 16809240698067985069
-10670039 82 18261692410401890052
-11595378 159 17458612406955089032
-12107183 9 18337659812386774026
-12128747 34 17459752510688499874
-12596602 18 17167858685929721848
-12925494 130 18267300920473982425
-12978246 48 18409728482427738168
-13402501 40 18410292514812924081
-13561361 72 18335412500170250064
-14251764 38 18339360747329518185
-14466204 15 18192421975319492746
-15320467 1 18267583705099311088
-15419008 145 18261660507854456496
-15961568 22 18334580161172236885
-17844677 252 18410580552336217210
-18393751 57 18409739465239577619
-19611394 137 17899427668915026163
-20764821 26 17980186810263942836
-21033648 144 18188481355150944301
-21033648 29 18272639147909480384
-21315764 268 18335416846481357566
-21623110 236 18410299099351502665
-23559900 14 17907859509491298283
-25019877 29 17702676582768639983
-338550 245 18261958552377482628
-350125 39 18410577296967083144
-373842 8 18116721900858350857
-392239 28 18411144632272232265
-445580 44 16298384617923049413
-469060 322 16443061699289969335
-474144 1 17533236385755214637
-5081480 168 17057271876998999830
-5104073 3 18261110716768213570
-6287921 2 18192726548424560693
-7399639 24 18339655443055063543
-7808743 9 18341045319655894394
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-529.85
-13.6
-4.49
-0.98
-5.11
-1.39
--0.18
-4.62
-3.39
--1.12
--0.65
--0.95
-0.04
-1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1162.79
-
-> <PUBCHEM_SHAPE_VOLUME>
-286
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002736.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002736.sdf
deleted file mode 100644
index 3d1103410f283281229a0eef8bc6b4751b4ffe2d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002736.sdf
+++ /dev/null
@@ -1,334 +0,0 @@
-49830788
-  -OEChem-10062121553D
-
- 34 35  0     1  0  0  0  0  0999 V2000
-   -0.5905   -1.2735   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4870    0.4239    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7525    1.7161    0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8660    2.4026   -0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1864    1.7234   -1.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6770   -1.7110   -0.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2130    0.2263   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5969   -1.0361   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7959   -0.6825   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4193    0.4037    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1315   -3.0792   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9309    1.4930   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2249   -2.0784    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0620   -0.6217    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4363   -1.8726    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5086    1.4096    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1251    2.5566    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3815   -1.7950    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7431   -1.1194    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9078   -0.3337   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4443   -3.0363   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3128   -3.8041   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9664   -3.4571   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7825   -3.0709    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0032   -0.4601    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5707    2.2052    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9040   -2.6993    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6264    1.7773   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4578    0.9760    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3882    2.6364   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8758    1.0050   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9914    2.2045    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1711    2.9940    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8913    3.3367    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 19  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830788
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-90
-22
-130
-98
-71
-26
-63
-23
-6
-93
-118
-14
-117
-65
-129
-53
-38
-7
-127
-50
-66
-103
-81
-110
-25
-29
-21
-57
-123
-19
-61
-104
-40
-12
-56
-37
-121
-67
-9
-102
-109
-91
-100
-33
-64
-47
-72
-77
-17
-124
-82
-31
-70
-92
-51
-60
-28
-87
-4
-2
-74
-128
-46
-58
-106
-49
-96
-88
-41
-97
-27
-120
-111
-3
-79
-68
-52
-16
-112
-119
-75
-20
-15
-107
-122
-42
-44
-36
-35
-84
-43
-113
-18
-24
-69
-85
-73
-55
-8
-45
-11
-34
-32
-39
-59
-115
-101
-95
-5
-108
-80
-76
-99
-83
-62
-105
-86
-125
-10
-48
-78
-54
-126
-89
-114
-116
-94
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.36
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.28
-2 -0.56
-24 0.15
-25 0.15
-26 0.27
-27 0.15
-3 0.3
-30 0.4
-31 0.4
-4 -0.71
-5 -0.88
-6 0.28
-8 0.08
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 5 donor
-3 4 5 12 cation
-5 3 4 7 10 12 rings
-6 7 8 10 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.7438
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.612
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 18113345202044518752
-11086676 242 17970071041310404464
-12202030 40 15357690890326889267
-12251169 10 18409726231764193675
-14178342 30 18339625807174008170
-14787075 74 16971106852733566301
-14790565 3 18261682549526684580
-15420108 30 17408507456541606387
-15442244 35 18410568474903985554
-16945 1 18262781983359382254
-18981168 100 17272046166232361787
-192875 21 18199449048626897853
-20510252 161 17689158236995335997
-20715895 44 18193831549764462437
-21330990 113 17333102922869484518
-21665062 11 18121229679372563977
-22094290 62 18410577240842208667
-23184049 59 18192993721091200675
-23419403 2 17119098631040830973
-23598291 2 18409448106772712382
-2748010 2 17615106803501633190
-6992083 37 18336260163436722491
-7832392 63 18411982455394317130
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-323.17
-5.42
-3.33
-1.19
-2.55
-0.47
-0.02
--1.61
-2.3
-1.28
--0.22
-0.13
--0.42
--1.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-678.645
-
-> <PUBCHEM_SHAPE_VOLUME>
-186.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2002992.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2002992.sdf
deleted file mode 100644
index 6b92504ead176c4002d16a2e490b184dad81ae0f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2002992.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-9820195
-  -OEChem-10052120443D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-    0.1332   -2.1173   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1547    1.3581   -1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9312   -0.0585    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3997    1.3209    0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0362   -1.0030   -0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3484    0.0649   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8087   -0.5385    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3351    1.0429   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4397   -0.2190    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4448   -1.1941    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9706    0.3878   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6886    0.7575    0.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.1480   -0.9251    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7238   -0.2271    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3014   -0.3594   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2788    0.6221    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6802   -1.6463   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5975    0.2269   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3095    2.0037    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0336   -1.9029   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6275    2.4064    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4928   -0.7568   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7254    0.2393    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4842   -1.3068    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6658    1.4048   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2212    1.9212   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2697    0.5868    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5748   -2.0739    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0688   -1.5665    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2646    1.1336   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0509   -0.3878   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5723    1.5619    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4987   -0.5396    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7978   -1.1210   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7176    0.2352    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1086    1.6984   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5987    2.1831   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7355    0.9106    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0085   -2.4791   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4652    2.6415    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3638   -2.9040   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4068    1.3257    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0836    3.3677    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 12  1  0  0  0  0
-  2 36  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 39  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9820195
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-53
-61
-19
-40
-23
-13
-69
-66
-45
-52
-14
-27
-11
-43
-48
-67
-30
-36
-8
-64
-5
-26
-41
-56
-24
-62
-6
-35
-44
-2
-34
-58
-38
-37
-54
-60
-28
-51
-16
-29
-32
-4
-65
-10
-59
-21
-12
-47
-55
-42
-7
-3
-68
-20
-9
-50
-17
-25
-49
-57
-70
-15
-46
-18
-39
-63
-33
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-12 0.27
-13 0.57
-15 0.12
-17 -0.15
-18 0.11
-19 -0.15
-2 -0.99
-20 0.16
-21 -0.3
-3 -0.55
-36 0.36
-37 0.36
-38 0.37
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-42 0.27
-43 0.15
-5 -0.57
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 donor
-3 4 5 18 cation
-5 4 16 18 19 21 rings
-6 5 15 16 17 18 20 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0095D82300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.8583
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 17821451248843300152
-10411042 1 17909262830632814103
-10595046 47 18409165549727733706
-10730089 173 18342739611049649288
-10912923 1 18186512207319644418
-11056379 131 18272087257829791903
-11089746 13 18335137618374072328
-11315181 36 18187926217916873247
-12107183 9 17759515578077034322
-12236239 1 18260828211368388938
-12390115 104 17988372477322480265
-12507557 5 17676491665865264093
-12596602 18 17530685419925739944
-12916748 109 18411989078207526798
-13167372 99 18335701629247816680
-13177829 73 18410293597292167752
-13631057 29 17969222416361882035
-13740256 8 8430309139026216454
-13785724 45 17760361094636695970
-14251764 75 17553213108179615417
-14341114 328 18259981548327701433
-14573314 32 17917435306818007006
-14739800 52 18196920288032247144
-14849402 71 18042692874420586828
-15183329 4 18341338816799642726
-15475509 8 18188506687938597054
-15778101 99 18343024354939570937
-1601671 61 18411698768931442144
-17844677 252 18201440328308674920
-17980427 23 18261116287630758501
-19427546 20 18410849980889381951
-19489759 90 18343863329144591643
-20281389 69 18410009940482893256
-20511986 3 18260814995416688361
-20645477 56 18272933800267756801
-21033648 29 17203030946347974834
-21065198 48 18334570222554675259
-21267235 1 18340488975942377315
-22061861 79 16487264248765279124
-2297311 6 17917715733880725947
-23081809 10 18187082880193728886
-23402539 116 18343298184716109324
-23536379 177 18412825781377226378
-23557571 272 18060424628893103637
-23559900 14 17843681058558842271
-2916195 48 18131062779695935032
-300161 21 18333725806103357067
-3004659 81 18341614768691549290
-34797466 226 17560529520527185476
-3545911 37 18272089379231697915
-4073 2 18113905996251697834
-4214541 1 18411980260781982417
-441001 317 18343021094816709145
-474 4 17894634755414464283
-5104073 3 18333730191238820795
-542803 24 18407759244306640562
-54446538 1 18410009965888550596
-59755656 520 17530965795433176754
-6299153 45 18264486196565649178
-6327066 14 18192425265660528613
-6328613 192 18188779456827298436
-67856867 119 18335701714488085116
-7062679 6 18410015424839573508
-7808743 9 18340768139815330361
-9965369 4 18336542733877942194
-9981440 41 18408890633367070907
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-406.38
-15.67
-2.01
-0.92
-11.51
-0.22
--0.01
-5.1
--0.06
--2.73
--0.02
-0.85
-0.05
--1.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-870.001
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003229.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003229.sdf
deleted file mode 100644
index 849cae65a9939ee5db1d2f24b4276c8a5e06a781..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003229.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-49830447
-  -OEChem-10062121553D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    2.0329    2.0585   -0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9374   -2.5873    0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2347   -2.2386    0.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2842   -0.0967    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1342    0.1503   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8774   -0.3996    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2790    0.8689   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0709   -1.5298    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9054   -0.2013    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1192    0.9499   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3244   -1.4712    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1942   -0.9069    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3485   -0.0817    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4303    2.5930   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4266    2.7576    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1315   -1.0978   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9567    1.0502    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5074   -0.9347   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3403    1.1171    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5644    1.9384   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8964   -2.3882    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7082   -3.5713    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7965    1.7989   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5775    3.0782   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2321    3.3329   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5418    3.0809    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0243    2.1085    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0226    3.6502    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7227   -1.9927   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4100    1.8649    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2280   -0.4700    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2243    0.9138   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1627   -1.6947   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8640    1.9750    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830447
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.84
-10 -0.15
-11 -0.15
-12 0.37
-14 0.37
-15 0.37
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 0.3
-20 0.15
-21 0.15
-22 0.27
-29 0.15
-3 -0.71
-30 0.15
-31 0.4
-32 0.4
-33 0.15
-34 0.15
-4 -0.88
-5 -0.62
-7 0.1
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 cation
-1 2 donor
-1 4 donor
-1 5 acceptor
-3 3 4 12 cation
-5 2 3 6 8 12 rings
-6 5 13 16 17 18 19 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.244
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.687
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18271806869469374631
-10967382 1 18410574010968740706
-11471102 20 18408602539386261998
-11806522 49 18411417297706334354
-12107183 9 17765720122714618777
-12236239 1 18131632262479145019
-12251169 10 18341613677189113679
-13140716 1 18264483061007238938
-14251717 144 18409446990128395758
-14790565 3 18337398248614722628
-15196674 1 18339642235344325907
-15442244 35 18268712714635322137
-15536298 74 18343300396360561417
-1601671 61 18411419467128828182
-16945 1 18334867108132357170
-17134986 127 17900272089238564308
-17492 89 18341611538407066743
-1813 80 18197227940333317374
-18186145 218 18040146323605768163
-18681886 176 18060412525913075642
-19050596 39 18342459253318050705
-200 152 18273205388393405823
-20559304 39 18342458127504083560
-20612939 158 18334297586583613205
-20645477 70 18407757054021279079
-20671657 1 18341050812692056572
-21267235 1 18340776944282145439
-21501502 16 18413109485262401111
-221490 88 18336272331184872627
-2255824 54 18335141998686832758
-22854114 111 18411420643754941753
-2334 1 17976824508195635338
-23366157 5 18186238450414774130
-23402539 116 18268139860619685166
-23557571 272 15051460366625523289
-23558518 356 17901098934793823874
-23559900 14 18341887476948704691
-2748010 2 18047482402514648674
-3071541 37 18335144249286625788
-312423 11 18271537454823354731
-350125 39 18337956804145894413
-3886686 26 16242899696795894026
-4409770 3 17107335785043046364
-474 4 18188208826680800909
-5104073 3 18411703205927929019
-543358 83 18339367374458761681
-57096353 35 18199744916202379173
-5895379 119 16486152607633310697
-633830 44 17821725048961431121
-67856867 119 18342166817273863209
-7364860 26 18341891913581161144
-81228 2 17617113408016943410
-84936 182 18201155584587883400
-9709674 26 18412268333098128255
-9971528 1 18342454794941803634
-9981440 41 17835229421971458688
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-366.11
-8.47
-2.73
-0.84
-8.04
-0.59
-0.1
-0.25
-0.11
--3.1
--0.04
--0.23
-0.47
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-810.138
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003271.sdf
deleted file mode 100644
index ffe17705b3ae9f01b9a9c982402dcea53f061af7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003271.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-49830554
-  -OEChem-10062121553D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -0.7666   -2.5698   -0.1199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5750   -4.1298    0.0719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.6784   -1.5932   -0.6710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1968    2.0861   -0.1139 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1303    1.2266    1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5512    3.0542   -0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2225    0.2546   -0.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3435    4.3433   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2291   -0.3115   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1182    0.5938   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4433    0.3804   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5033    1.9132   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2630   -1.7265   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6751   -0.2982    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4831   -2.4026    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6753   -1.6938    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2481    0.5751    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5945    0.0385    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7023    3.0946   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5153   -0.2103    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9366   -0.2174   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7781   -0.7148    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1994   -0.7219   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1202   -0.9706   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3915   -0.5823   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6131    0.2487    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6298   -2.2116    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2668   -0.0230    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2527   -0.0152   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4851   -0.9050    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4543   -0.9123   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3530    4.4306   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8082    5.2033   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 19  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830554
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-6
-4
-3
-5
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.06
-11 0.04
-12 -0.05
-13 0.18
-14 -0.15
-15 0.18
-16 -0.15
-17 0.54
-18 0.09
-19 0.71
-2 -0.18
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.18
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.18
-30 0.15
-31 0.15
-32 0.37
-33 0.37
-4 -0.08
-5 -0.57
-6 -0.57
-7 -0.49
-8 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-5 4 9 10 11 12 rings
-6 18 20 21 22 23 24 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.5014
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.584
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196628750199837122
-10369192 42 17556839628562087136
-10411042 1 18266180711430052583
-10595046 47 18261398815596993294
-1100329 8 18409450328093373441
-11056379 131 18337674088219391756
-11069576 57 17188955256620371295
-11796584 16 18052538769372021254
-12236239 1 17603869962385576254
-12553582 1 18335692862744786035
-12788726 201 18187926131980715106
-13140716 1 18267586995670883619
-13402501 40 18130792231010998054
-138480 1 15744439325325265149
-14251757 5 18334018280533627822
-14386348 63 17846217739753656342
-14910302 57 18268715996254295254
-14955137 171 18262815076462160947
-15042514 8 18410013221753134379
-15230672 131 17833274121727215558
-15250474 111 18115860807577355842
-15927050 60 17765993897074001789
-17492 89 17978792642842655151
-17804303 29 18341612646312534235
-1813 80 18339364166223868461
-20600515 1 18272102599252344101
-21033648 29 17274525560325583794
-21033650 10 18046370556151956646
-21065201 7 18269266881786792202
-21267235 1 18408327713667979987
-21307412 95 18412820300978351999
-22950370 63 18337678610503144362
-2297311 6 18411142407246668094
-23366157 5 17755018940966488957
-23402539 116 18411415081497805332
-23557571 272 18200314312754382156
-23559900 14 18340481287386434657
-3004659 81 18113617906650512302
-335352 9 18409728466001639269
-4409770 3 18189889830116103725
-5104073 3 18271526497755161042
-5265222 85 18271531974920339542
-59755656 215 18338794511942926287
-59755656 520 17840878373449601720
-602551 16 18411415082014802290
-7970288 3 18337672030635378782
-9709674 26 17903636624926540579
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.67
-11.53
-4.18
-1
-14.75
-1.36
-0.17
--8.73
--0.98
--5.42
--0.4
-1.19
-0.02
-0.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1021.997
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003286.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003286.sdf
deleted file mode 100644
index abc8af556c33e1f5fae39d0042297edf4498262a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003286.sdf
+++ /dev/null
@@ -1,216 +0,0 @@
-233113
-  -OEChem-10062121553D
-
- 26 27  0     0  0  0  0  0  0999 V2000
-   -1.8484   -1.0142    0.7513 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5098   -0.9799   -1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5249    0.0937    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5102    1.7489   -1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2067   -2.1399    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0948   -0.1787   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6110    0.8847   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7608    1.1645   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4169    0.0779   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8479    0.4288   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7324   -0.1904   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1204    1.4231    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2418    0.3481    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4358    1.1548    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2206    0.7750   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5903   -1.2142    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4868   -2.3820   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8770    2.0633   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0280   -0.3450   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5047    2.0541    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8200    1.5807    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0888   -0.1160   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4776   -2.7815   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8349   -2.5915   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1598   -2.8730   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7017    0.5474    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5 16  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  2  3  0  0  0
-  8 18  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 21  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-233113
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-2
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.24
-10 0.12
-11 0.08
-12 -0.15
-13 0.08
-14 -0.15
-15 0.62
-16 0.77
-17 0.28
-18 0.15
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.37
-26 0.45
-3 -0.53
-4 -0.57
-5 -0.57
-6 -0.49
-7 0.03
-8 -0.18
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 donor
-5 1 6 10 15 16 rings
-6 7 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00038E9900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.1856
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10465860 71 17676216766040333253
-10751810 167 17240205434662383257
-11471102 22 17847059999766998608
-11543360 7 17895210903923731948
-11796584 16 18116146671889018050
-12236239 1 16153702111653639981
-12346177 29 18187069673010986429
-12500047 106 18042670750621382477
-13134695 92 17632289052034497408
-13296908 3 18342459239926870077
-13544592 145 18265612078728080997
-14252887 29 18131349713560027152
-14289901 80 17775278400237775929
-14386348 63 18412825789275947427
-15342816 4 17458343091051827114
-15375358 24 18341600517251186648
-15653759 3 18411702101593922801
-16752209 62 17531516681419178979
-17804303 29 18187645847179443305
-18915474 69 16588021350597319243
-19049666 15 18270678662721416889
-19107657 162 18409730681350286191
-19422 9 16443062798590730065
-200 152 16845562111519917829
-20279233 1 18341889697098442036
-20281475 54 18339938046795101228
-20600515 1 18114729448297665956
-20645477 70 17703219620735977876
-20871999 31 17967827040946228463
-21065201 7 18187359909198806289
-22943178 12 18411694391995842149
-23402539 116 17385995166241989604
-23526113 38 18200579311635145752
-23557571 272 18334002883129165005
-23559900 14 18336827477456458668
-23598291 2 16008744688933072406
-3082319 5 15864069892467459581
-474 4 15768059510960008600
-57096353 35 15647059278140301591
-573450 72 17458613510851413313
-6049 1 18411983585181965873
-77492 1 16153420636640045045
-9709674 26 18411132528632009223
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-325.24
-8.73
-1.93
-1.34
-1.94
-0.89
-0.07
-3.16
-0.49
--0.15
--0.03
--0.17
--0.03
-2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-686.349
-
-> <PUBCHEM_SHAPE_VOLUME>
-184
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003341.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003341.sdf
deleted file mode 100644
index ae8b26ae71f685f633d91b9d75c9fbdc4c9dcbc1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003341.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-49830480
-  -OEChem-10062121553D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-    4.4581    2.5310    2.8631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.1702    1.7648   -2.1981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.8072   -3.8927    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1046   -0.8867   -2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4406   -1.2534    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5009    0.9036    0.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8489   -1.5661    0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.6847   -0.3076    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2386   -2.6052    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6490   -0.9298   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7475   -0.6153   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4528    0.1012   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6867    0.4438    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4268   -0.0124   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4434    0.2253   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3911   -1.1544    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4566    1.6038    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2227    1.2612   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7830    0.5268   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7308   -0.8529    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8161    0.3005    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2247    2.0125    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3425    1.5223   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6305   -0.6201    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6787    1.7732   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9540   -0.2735    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0078   -2.0203   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3269   -2.6531    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7911   -2.3932    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0531   -1.1616    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4519   -0.4831   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0866    0.1297    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9603    0.6540   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8931   -1.8318    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2924    1.1630   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1840   -1.2769    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8252    2.9172    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0764   -4.5264    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7573    2.2956   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2929   -1.6011    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1362    2.7139   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6329   -0.9591    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 25  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830480
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-16
-12
-15
-10
-7
-4
-17
-6
-23
-9
-28
-18
-26
-3
-19
-11
-21
-8
-20
-25
-13
-22
-2
-14
-24
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.54
-11 0.09
-12 -0.15
-13 -0.15
-15 -0.15
-16 -0.15
-17 0.18
-18 0.18
-19 -0.15
-2 -0.18
-20 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.16
-3 -0.68
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.73
-6 -0.62
-7 0.44
-8 -0.14
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-6 11 14 15 16 19 20 rings
-6 6 21 23 24 25 26 rings
-6 8 12 13 17 18 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.1272
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.598
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17385447635279209301
-10165383 225 18260835921436085342
-10554248 39 17915447308485918141
-10638233 991 17203331109223470313
-10670039 82 16415211030739980208
-11505856 67 17619348053847144030
-11720765 8 17060628789890502688
-11796584 16 9151172043535332645
-11991303 11 15913320326028620037
-12596602 18 18040155089723814089
-12616971 3 17987501663364695534
-12633257 1 17386275606041891704
-12730499 353 18407763629584775234
-13533116 47 18336828576594157131
-13878862 14 18193533623965444389
-13955234 65 18338508639210108322
-14114211 68 18335998523257002788
-14341114 328 17240759635983830464
-14461889 52 18041003976908968347
-14528608 73 17632571673587738213
-14565420 104 18260264196579518208
-146900 427 18343580737481879707
-14840074 17 17489588978663490441
-15183329 4 11240007758446970565
-15188451 53 11674867910083575284
-15475509 8 11959737084027670043
-15510800 12 7997697531956697448
-15575132 122 17131838634208503825
-16992610 120 17096954532595372532
-17857418 61 13912326793913475033
-18335252 114 17418095404052038956
-1979834 28 18040714762379727038
-19958102 18 12535335767570047925
-20567600 234 17894632582224420125
-21033648 29 18268143335564433648
-21049683 271 17970351409120093470
-21130935 74 18187934920444359811
-21315764 119 14908189646065936389
-21781051 124 14548736252978747429
-21859007 373 15936955355091144007
-22061861 79 9295286145205573457
-22122407 14 18060144219490419489
-221357 26 17060068038401317392
-23559900 14 18040999479972889174
-23569914 2 17616197673798803469
-2838139 119 17988913453801695821
-3178227 256 18261386699442309434
-3472631 163 17203604938609981884
-34797466 226 17561369465837673639
-376196 1 16625995309200187944
-394071 54 17458354047508339516
-4058900 60 16199605588964647991
-4073 2 17894641370070769771
-5104073 3 17823127930945248033
-5718773 13 8646233436419747520
-57527585 21 16975599436519331548
-59682541 52 13039192489376988053
-6438161 24 12031793517902058980
-6443934 186 17458627847473294160
-7808743 9 17898573335731919500
-86090 222 11747203629346301744
-960060 61 13758075238158567376
-9658208 31 18268151036562367762
-9862260 156 16056608612751213070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-517.11
-19.01
-2.63
-1.9
-21.83
-1.35
-0.14
--11.93
-2.15
--3.85
-1.2
--3.28
--0.99
-0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1103.698
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003420.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003420.sdf
deleted file mode 100644
index ae4593c3073590d9614b62640ec6dc96a6f32f1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003420.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-3099034
-  -OEChem-10052120443D
-
- 56 57  0     0  0  0  0  0  0999 V2000
-   -3.0587   -1.9987   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0525    0.8406    0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0214   -2.5380   -1.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3205    0.2431    2.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0413   -0.5368   -2.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9377    1.4075    1.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0679    2.2242    1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4738    0.0940   -0.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8521   -2.8446    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0743   -2.7565    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1137   -3.7167    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7640   -1.8888    3.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8561   -3.8157   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9348   -0.4217    3.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1273   -1.7147   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6708    0.8329    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0511    0.4956   -2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5496    2.0860    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7765    1.5103   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3517    1.1483   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0130    2.6421   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7690    0.4791   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2767    1.3492    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6956    0.9233    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7762    3.5652   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5372   -0.3825   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3211    3.3123    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8728   -0.5389   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8526   -3.2509    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9662   -1.8345    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0489   -3.7666    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9355   -2.3736    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0226   -4.7253    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8867   -3.3006   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7500   -2.3127    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1772   -1.9500    4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8397   -4.2749   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2914   -4.4499   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5857   -0.3145    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4240    0.1057    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2920   -2.2135   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9643    0.3237    3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2184   -0.3827   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4685    1.3270    2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0356    0.0381   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0703    0.9749   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1897    2.8781    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7728    2.5761    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5958    2.8135   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7192    0.6209   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8806    0.4881    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2064    1.4151    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1821    4.4534   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1038   -0.9148   -2.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1641    4.0003    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5148   -1.1996   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 25  2  0  0  0  0
- 21 49  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3099034
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-14
-5
-92
-18
-4
-39
-105
-35
-11
-29
-64
-90
-54
-41
-101
-6
-38
-80
-24
-89
-73
-45
-48
-46
-17
-3
-82
-19
-71
-42
-78
-79
-56
-33
-25
-81
-53
-20
-47
-98
-88
-21
-69
-22
-49
-50
-2
-83
-103
-58
-65
-66
-85
-27
-44
-36
-63
-74
-76
-34
-57
-102
-31
-23
-70
-87
-30
-86
-26
-13
-95
-68
-15
-94
-51
-97
-7
-62
-84
-55
-52
-40
-91
-67
-32
-104
-72
-12
-60
-96
-16
-10
-93
-43
-77
-61
-75
-59
-99
-28
-100
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-13 0.3
-14 0.3
-15 0.69
-16 0.69
-17 0.44
-18 0.44
-19 -0.14
-2 -0.57
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-3 -0.73
-4 -0.73
-41 0.37
-42 0.37
-43 0.37
-44 0.37
-49 0.15
-5 -0.73
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.73
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-4 9 10 11 12 hydrophobe
-6 7 19 21 23 25 27 rings
-6 8 20 22 24 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002F499A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-35.4573
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11112662 9 17459780093084063877
-11244481 83 17029655331732827233
-12156800 1 13107584105700314755
-133893 2 17391610213058024287
-13642711 20 17393903755364220562
-14251740 79 18131632261941159796
-14251757 17 17704062984941029934
-14713325 29 18335994120140681143
-20600515 1 17617609609704678845
-23419403 2 17184244523314669355
-25265897 201 14616237328822976397
-35225 105 17458354090536944695
-469060 322 18196115397679683191
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-534.6
-7.34
-4.74
-3.41
-10.98
-2.42
--1.76
--4.55
-4.4
--3.96
--0.27
--1.06
-1.96
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1089.899
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003456.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003456.sdf
deleted file mode 100644
index e11285fb4af1398e510ccf393fcb435e4cf44516..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003456.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-49830383
-  -OEChem-10062121553D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -5.1182   -0.9131   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7889   -1.3424   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4944    0.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2774    1.8740    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6742   -0.5076   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5533    0.2511    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0946    0.8138    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3364   -0.8212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9802    0.0222    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0428    1.5557    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9566   -0.5318   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6688   -0.0895    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6687   -0.0869   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0462   -0.3104    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0460   -0.3077   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7348   -0.4194   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0014   -1.8517   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7583   -2.3544   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0682    1.6471    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7060    2.4171    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1475   -0.0069    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1473   -0.0022   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5825   -0.3974    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5823   -0.3927   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8071   -0.5914   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830383
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 0.16
-11 0.69
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.37
-19 0.37
-2 -0.55
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.55
-4 -0.62
-5 0.12
-7 0.43
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-5 2 3 5 7 11 rings
-6 4 5 6 7 8 10 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F859EF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.6617
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.695
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11046707 91 18408885144276754225
-11132069 177 18343019978030136597
-11543360 7 15719677657679214547
-11578080 2 17460283695206374268
-12032990 46 18343867718622293045
-12236239 1 17749107769023745042
-12251169 10 13830133888357399932
-12403814 3 13398632732233588379
-13288520 33 18410857646335191278
-13581323 91 18409725141206373786
-13675066 3 17490150820135015025
-13760787 19 17240483619747126883
-13760787 5 17458350727577532453
-13862211 1 18410569617776911743
-14115302 16 17676492786609115634
-14252887 29 17704078386741401558
-14289901 80 16271921623172716410
-14386348 63 17917996070517140406
-14993402 34 17530688714302532678
-15219456 202 17489867107707170356
-15342168 16 15983957411056542784
-15536298 74 18340486784865692584
-15848700 24 18343579668040122397
-16752209 62 18261101950876826059
-16945 1 18410855430274608161
-17804303 29 18341894108399250177
-18175812 5 17632293492919450452
-18186145 218 17458061598968964044
-18222031 100 18342453781334569327
-19026448 4 17060339595749570841
-19026448 5 17022902324335425821
-19141452 34 17632295718097943759
-19784866 240 17023174973655665994
-200 152 16732980916617109836
-20028762 73 17986676085543090023
-20279233 1 17846780702296431094
-20510252 161 18202282459467938032
-21267235 1 18335991925417420843
-22646028 1 17894909616215372554
-22854114 59 16917348138711659378
-2297311 6 18272380750008393404
-23048698 100 16950003625698689670
-23402539 116 18411130320934364767
-23402655 69 15068339008172839622
-23532345 42 18343017808987327524
-23536379 177 16009023974098895711
-23557571 272 18202009789379808324
-23559900 14 18271528581510637806
-26918003 58 16343985814333463734
-43471831 8 18263359205099251362
-449060 50 16916779725723355144
-465052 167 18261965153763243931
-495365 180 13551466003877902624
-5104073 3 18410577309630667209
-5374978 207 18410288138399362232
-573450 72 18115017511621592608
-69090 78 17132108061047360726
-7364860 26 18199188584414473432
-77492 1 17676210135148852480
-8863177 126 17607822891725129075
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-308.46
-9.33
-1.25
-0.98
-1.31
-0.4
-0
--2.74
-0
-1.01
-0
--1.3
--0.07
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-690.322
-
-> <PUBCHEM_SHAPE_VOLUME>
-160.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003482.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003482.sdf
deleted file mode 100644
index 4f32e5954c066038eb150b3ce20e33b1b46ed4b0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003482.sdf
+++ /dev/null
@@ -1,289 +0,0 @@
-9814156
-  -OEChem-10052120443D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -6.3139    1.0879   -1.4323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3960   -2.0273   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6216   -1.2115   -1.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3416   -1.4148   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9184   -0.2539    0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0859    1.8591    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7464    1.5756    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4640    0.5538   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2345    0.3933    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1714   -0.1390   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1173   -0.4222    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2411   -1.0392    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3421   -0.5111    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5893   -0.1100    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7206    1.1921    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5892   -1.0486    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8761    1.5638   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7448   -0.6770   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8882    0.6293   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9126    2.6706   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8889    2.1823    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0715    2.4339    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9578    1.3422    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2293   -0.0123   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8145    0.7872   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0243   -1.8467   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9002    0.5424    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5741   -1.3043    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9947    0.3334    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9370    1.9263    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4866   -2.0688    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9740    2.5850   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5250   -1.4159   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9814156
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-2
-34
-12
-20
-23
-11
-29
-9
-32
-16
-10
-13
-25
-27
-30
-24
-19
-4
-28
-17
-3
-18
-22
-21
-31
-26
-14
-15
-8
-7
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-10 -0.33
-11 0.35
-12 0.57
-13 0.2
-14 -0.14
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.57
-26 0.27
-27 0.37
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 -0.71
-5 -0.49
-7 0.18
-8 0.18
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 donor
-1 5 donor
-5 3 4 9 10 11 rings
-5 6 7 8 9 10 rings
-6 14 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0095C08C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.1193
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.683
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18334860557900912626
-10498660 4 18333731295235442545
-10693767 8 16987735493848054478
-11089746 13 18261107487532756266
-11128504 68 15769776883603171552
-11796584 16 12030136532873772388
-12236239 1 15936410065531351560
-12403259 415 18337122218980705979
-12507557 5 17022627502674493973
-12596602 18 15140690201706497104
-12670546 177 17846497041081068599
-12730499 353 18341620316834422786
-12969540 114 18336252501278195039
-13402501 40 18335698364471811204
-13533116 47 17385995118607031498
-13551218 46 9583519828503792985
-13675066 3 8646769976075264859
-13685833 64 10735875092969228789
-14123256 34 13470400119826967493
-14251757 5 16772937268113384055
-14251764 18 13406801034059716187
-14251764 38 18334300880834754301
-14420673 8 9871483031640334453
-14528608 73 18342171168065054573
-14576447 43 15913329078818052934
-15003188 100 18341046410430037364
-15238133 3 16515407374112158044
-15348495 7 7853562518316259869
-15475509 84 13334724713870005006
-15527383 91 11458424639508750734
-15537594 2 14189582927275686303
-15885798 251 9655575218838168435
-15961568 22 18115028623145937452
-1813 80 13398628359629937659
-18222031 100 14261345856302446211
-193927 3 12535341342094070269
-19489759 90 17675924330628817003
-200 152 16917074347252191027
-20645477 56 18334018302419940635
-20645477 70 17774455910185952094
-21033648 29 18336824294406118864
-212916 134 17313099773896602627
-221357 26 18060135418891854929
-22289505 5 18413388731246511340
-22765269 38 18340761645935561480
-22950370 63 12391516403265055299
-23016692 55 14405181777257588689
-23227448 37 18197496431359634564
-23402539 116 18334572477312116334
-23402655 69 18131636672819707882
-23503953 91 14779551214011905768
-23557571 272 18262528103362977627
-23559900 14 18413394224530593794
-2767999 5 17167856457390444653
-2838139 119 18115294606074715181
-2916195 48 18187926222032700457
-29717793 49 16702031850655232244
-312425 54 8070022298925062389
-341906 21 17676490561784329848
-3472631 163 17822292409229152157
-34797466 226 18272654554226274069
-351380 180 18259984885564964216
-351380 3 14405183967374398749
-3545911 37 18271533086551600874
-4028521 119 18410014333838479889
-441001 317 18259704501894912897
-5104073 3 17822576006388978793
-5281201 14 18130517348750537996
-5924683 9 12108087612205194377
-633830 44 17702688556599045883
-67856867 119 18042674027560344403
-9981440 41 17530686502837695739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.07
-14.46
-1.74
-1.16
-2.65
-0.13
-0.01
-6.75
-4.7
--0.09
-0.07
-0.18
--0.03
-1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-797.416
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003514.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003514.sdf
deleted file mode 100644
index 0c50827d84842943a7c3c14684d1b209e8c8ae5c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003514.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-49830709
-  -OEChem-10062121553D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -6.3711   -1.1169   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5583    2.8557   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3859    1.0782    0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3592    1.4551   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3836   -0.7394   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2933   -1.5940    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7701    1.5205    0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7305    0.3809    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9551    2.5288    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6118    0.1615   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7482   -0.4650    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3919    1.7980   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5107   -0.9039   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6473   -1.5303    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5284   -1.7500    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663    1.1982   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1111    1.9653   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1655   -0.1619   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4214    0.1153   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7379   -0.4655   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7981    0.1470   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9538   -1.6416    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2642   -2.2236   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0449   -0.4520   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2385   -2.1604    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9360    2.0785   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7109    2.0907    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3029    3.3988    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9897    2.8870    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1505    0.2496    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6068    0.8145   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0676   -0.3135    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6597   -2.1889    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1997   -2.5955    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0694    3.0459   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3471   -0.8730   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6827    1.0600   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1644   -2.1550    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7229   -3.1748   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9511   -2.0988   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8748   -2.2435   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9044   -0.0154   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4603   -3.0743    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 24  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830709
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-31
-5
-25
-45
-3
-32
-29
-34
-27
-39
-14
-40
-10
-42
-7
-11
-43
-44
-30
-19
-12
-21
-28
-46
-16
-23
-8
-36
-41
-13
-18
-35
-22
-4
-17
-15
-37
-20
-24
-33
-26
-38
-9
-47
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 -0.15
-11 -0.15
-12 0.54
-13 0.08
-14 -0.15
-15 -0.15
-16 0.09
-17 0.16
-18 0.16
-19 0.62
-2 -0.57
-21 -0.15
-22 -0.15
-23 0.28
-24 0.16
-25 0.16
-3 -0.73
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.62
-42 0.15
-43 0.15
-5 -0.62
-6 -0.62
-7 0.44
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 acceptor
-3 4 5 19 cation
-6 4 5 16 17 18 19 rings
-6 6 20 21 22 24 25 rings
-6 8 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B3500000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.7348
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12751240315721503415
-10391435 84 18114461279308271906
-11211813 128 18343865503500953814
-11315181 36 18343585118617813377
-11475781 23 12179848282400520122
-11545043 162 17917426484749894848
-11578821 258 8645041553532269094
-11963148 33 18339919325672033734
-12342043 65 16808446035266955649
-12596602 18 16702023084220955586
-12760667 363 18411984676514661193
-12838863 1 18272642485537802735
-13631057 29 18342174445088106817
-13782708 43 18201721700649288334
-13862211 1 18411138022232764870
-13885169 86 10375862009065860955
-14068700 675 18201718475049948817
-14211702 104 18339932506757300974
-14849402 71 16343131563177432368
-14931854 50 17748817523792894811
-15064986 266 18113345228352470469
-15183329 4 16443338763029434971
-15188451 53 18060414716409323313
-15519825 34 15697706121506958991
-16126227 98 8574710217837783477
-17780758 139 18272376321828890665
-17857418 61 18335143064017881944
-18222031 100 18260263066539428120
-19841028 212 18198899400446194239
-20028762 73 18201999932509511806
-20281389 69 11095879350525204522
-20526848 3 8286204963431189039
-20621476 66 9151170965419004078
-20691028 202 8718820994597910191
-21095123 145 17846779603665641350
-21130935 74 18058166134265134330
-21267235 1 18409175419266947017
-21307412 95 17967810596524539951
-21315759 148 16486701264430935804
-21585483 132 17823966858655859074
-21756936 100 10087631594538972813
-22224240 67 12247681587113786613
-22393880 68 17168420575622287603
-23081809 10 18334587806725771820
-23198884 109 13840263693574447281
-23389318 12 18261115201621035462
-23402655 69 7997967951449691704
-23522609 53 18121534334837455860
-23559900 14 18114744957682631649
-23622692 118 18412825789614122713
-25025965 108 18269257002798853426
-3004659 81 17821726156398329281
-3014063 24 18343015610117215503
-312425 54 16486710090520579359
-397830 11 16988266656210148274
-4015057 19 17531828933863228256
-406291 66 17844800581330866223
-444769 64 18408608038152481841
-465052 167 18412269428583112742
-4938544 92 16558199202976963673
-5104073 3 18272094876880242488
-559249 180 18411419484804861857
-5718773 13 18271239517232113799
-6431902 208 18335145275657352059
-6691757 9 17845382047035896073
-7495541 125 18343301445171579360
-96874 4 18271516585340536759
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-20.74
-2.65
-1.25
-8.21
-0.77
-0.13
--17.53
--3.73
--1.23
-0.14
--2.18
--0.28
--1.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1045.843
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003524.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003524.sdf
deleted file mode 100644
index a4a3b36dd2fb7bc41cc513d0fb8972b8ec9afeb3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003524.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-23829003
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -3.4951   -1.8597   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0275    0.8630    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4333   -3.2466    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6023    0.1060   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0345    1.4465   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3050   -1.8478    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0817   -0.5011   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3590    0.8890   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2635   -0.8600   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7242    1.7934   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2308    0.1261   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4886    3.2719    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1564   -1.4132   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6925    1.3285    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9625   -2.1518    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4750   -0.9562   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7423    0.4103   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5464   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7922    4.0619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1376   -3.2402   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2162    2.2766    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0835    3.5566   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0830    3.5559    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9074   -2.4674   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8756    2.3958    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0379   -2.5485    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3959    3.8532   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3964    3.8526    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5720    5.1349    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0707   -3.8135   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5961   -3.5185    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5966   -3.5178   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2967    2.4557    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8211    2.7385   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8203    2.7379    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 18  2  0  0  0  0
-  5 10  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 25  1  0  0  0  0
- 16 17  2  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23829003
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.36
-10 0.17
-11 0.4
-12 0.14
-13 -0.15
-14 -0.15
-15 0.54
-16 0.08
-17 0.08
-18 0.54
-2 -0.36
-20 0.28
-21 0.28
-24 0.15
-25 0.15
-26 0.37
-3 -0.57
-4 -0.57
-5 -0.62
-6 -0.49
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 19 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-5 6 9 11 15 18 rings
-6 5 7 8 9 10 11 rings
-6 7 8 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-016B9A0B00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.4297
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.885
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410575054973835118
-10616163 171 18411420635102100007
-10967382 1 18266458711176255846
-1100329 8 18410859849764534857
-116883 192 17908988708000907718
-12553582 1 18338511924368647382
-12788726 201 17901388892420082554
-13132413 78 18413389825935501948
-13140716 1 18411689998544985512
-138480 1 18410855486120050816
-14178342 30 18340189877933798633
-14223421 5 18193275423843615699
-14790565 3 18265340680346747820
-15042514 8 16390987389700999466
-15196674 1 18410855451986925410
-15442244 35 18411419514257612249
-16945 1 18410293575379487845
-19591789 44 18122066678478671396
-20028762 73 16038318631138256894
-20510252 161 17765709131424199328
-20642791 178 18261965149357747284
-20739085 24 17691437138422411769
-21267235 1 18267031548334757842
-21501502 16 18337394962637089285
-221490 88 18192435379500706771
-2334 1 18194683897917231680
-23366157 5 18042120032534548332
-23402539 116 18127397961158435877
-23558518 356 18115871987181359577
-23559900 14 18340476880808082801
-266924 87 18050558849124050237
-2748010 2 18339634637795001684
-3084891 72 17978221656809334723
-335352 9 18266458694118024702
-34934 24 18338230462335003842
-350125 39 18266182927279437561
-5104073 3 18410853239915323082
-5939293 188 18411696586929800216
-7364860 26 18195528314347288264
-74978 22 18410855464913875905
-7832392 63 18411697660539560561
-81228 2 17981619173287758368
-9709674 26 18412547613214513103
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-398.73
-6.83
-4.32
-0.59
-1.77
-1.55
-0
--1
-0
--0.06
-0
-0.02
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-886.439
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003638.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003638.sdf
deleted file mode 100644
index abd07c8fe694f7df8c273ebfc4761b786fdba869..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003638.sdf
+++ /dev/null
@@ -1,621 +0,0 @@
-49830460
-  -OEChem-10052120443D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    2.5568    4.4627    0.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4851   -0.6395    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8812   -0.6881   -0.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8313   -3.9424    0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6144   -2.8519    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1415   -0.5392    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4427   -2.4616    0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4301   -1.6671   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4124   -2.3075    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4985   -3.6842    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9763   -2.5436   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1544   -1.7175   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7477   -1.8591    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2729   -1.9615   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3842   -4.5258    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8611   -3.9236    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7027    0.3430   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5308   -0.8278   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1234    1.4009   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4457   -0.0072    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1594    1.1435    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4764    2.6365   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5512    1.4640   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5484    2.1217    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8654    3.6148    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9013    3.3573    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4831    2.2893    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7183    2.0193   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5817    3.6699    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8169    3.3998   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7488    4.2252   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0830   -0.6410   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4759   -5.5974    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7413   -4.5636    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5850   -0.1381   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1467    0.7888   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9107   -0.1386   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2716   -4.8406    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3704    0.0945   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6762    0.1876    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6664    2.8493   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3558    1.9218    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3614    4.5768    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2042    4.1189    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5696    1.9049    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5600    1.3939   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7248    3.8323   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8254    5.3000   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830460
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-240
-216
-193
-271
-144
-138
-169
-284
-139
-322
-131
-203
-107
-279
-241
-153
-179
-119
-312
-190
-199
-330
-205
-213
-206
-196
-141
-283
-54
-326
-233
-134
-204
-42
-235
-182
-122
-264
-309
-56
-292
-156
-266
-155
-94
-160
-129
-227
-274
-188
-19
-232
-121
-61
-92
-208
-148
-175
-323
-109
-55
-143
-209
-177
-242
-300
-210
-27
-151
-173
-270
-59
-304
-168
-321
-22
-253
-239
-228
-170
-104
-142
-250
-298
-150
-79
-135
-212
-84
-69
-251
-133
-174
-207
-128
-183
-286
-130
-202
-278
-265
-319
-62
-221
-329
-223
-132
-67
-180
-40
-93
-222
-281
-178
-172
-211
-21
-60
-117
-189
-308
-237
-125
-263
-136
-57
-215
-277
-187
-123
-87
-200
-159
-327
-100
-65
-76
-303
-257
-77
-72
-165
-236
-97
-185
-35
-328
-161
-158
-195
-115
-258
-316
-176
-91
-247
-231
-262
-313
-68
-89
-75
-111
-17
-194
-81
-73
-184
-140
-289
-245
-287
-6
-219
-51
-13
-66
-74
-314
-296
-106
-230
-260
-101
-234
-220
-15
-248
-90
-114
-317
-226
-280
-3
-147
-197
-41
-52
-127
-112
-218
-294
-229
-2
-272
-78
-273
-64
-267
-311
-37
-285
-269
-291
-45
-116
-268
-293
-103
-33
-325
-36
-217
-255
-9
-58
-30
-297
-154
-162
-118
-145
-318
-102
-246
-324
-164
-86
-49
-44
-244
-7
-252
-34
-225
-63
-192
-301
-12
-256
-137
-299
-243
-98
-124
-126
-238
-157
-32
-276
-28
-254
-310
-38
-26
-186
-88
-275
-95
-166
-96
-305
-11
-181
-53
-146
-315
-295
-198
-201
-23
-4
-80
-99
-249
-82
-306
-171
-108
-47
-16
-290
-320
-191
-71
-152
-70
-282
-50
-48
-261
-259
-5
-288
-302
-83
-110
-20
-43
-224
-163
-18
-14
-8
-167
-24
-149
-25
-113
-105
-307
-46
-10
-214
-120
-85
-31
-39
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.15
-11 0.05
-12 -0.15
-13 0.35
-14 0.17
-15 -0.15
-16 -0.15
-17 0.4
-18 -0.3
-19 -0.14
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.19
-3 0.31
-30 -0.15
-31 -0.15
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-38 0.27
-39 0.37
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.71
-6 -0.49
-7 -0.23
-8 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-1 6 donor
-5 3 7 8 14 18 rings
-5 4 5 9 10 13 rings
-6 19 21 22 24 25 26 rings
-6 23 27 28 29 30 31 rings
-6 9 10 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.7478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18411989056838867465
-10439779 11 18194390324677590176
-10917259 69 18337957892107970820
-11059048 146 18339639052636708353
-11070050 100 16805888377055852027
-11101153 10 18413100668274901871
-11479125 193 18410018753529107569
-11828042 163 18341061731649222236
-11973864 155 18048622569850155440
-1200032 147 18113905983387517896
-12107183 9 18189312711598193162
-12925494 130 18409443717848632321
-12975358 362 16983520958474010281
-13398642 44 18187940490262601141
-13590594 115 17401767419555438683
-13885169 86 18340772546688899385
-13944108 23 18339083670995671220
-14251764 75 18411141329141330845
-14347329 18 18339635749854149232
-14429114 114 18339919441044650473
-14664723 55 18042975457303337244
-14790565 3 18410574015226778231
-14849402 71 18264770956739023826
-15081414 286 17979631234890538959
-15082195 135 18267562707272486031
-15274700 147 15804703162217872252
-15320291 9 17546715414833373653
-15320295 198 17756708529883342917
-15320467 1 18049721016373112092
-15351339 4 18341323495976519769
-16067689 134 18197511635613486460
-16112460 7 18412267224590390600
-16708801 149 18266439048821639681
-16728433 281 17974019641803477404
-16760501 71 18338238150927655521
-16992779 147 18267034851454285369
-17627616 140 18412262814017686849
-19302320 297 18265896852223922467
-20691028 202 18199182898368189457
-22122407 14 18410016532909455227
-245318 6 18187094978468178269
-4173938 77 18268160751097571637
-437795 171 18261948544782469053
-437795 96 17753604642828439317
-508180 173 18341342136899014178
-5104073 3 18113898213465385715
-5223283 242 17627819434030364942
-53794403 172 18338803312219691030
-550186 72 18050003591431091311
-57724786 102 18340202973569217367
-5951187 136 18200324212258374206
-6058803 2 18268970056439976999
-7970288 3 8467473181795434950
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-594.94
-16.91
-7.65
-0.95
-9.01
-0.11
-0.07
-21.92
--0.83
--4.98
--1.16
-1.15
-0.38
--2.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1330.404
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003657.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003657.sdf
deleted file mode 100644
index f4cdc0e1555ae3f4366b49e4b2562da958c90c7c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003657.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-24952850
-  -OEChem-10052120443D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-    3.3046    0.3571   -1.4134 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5996    1.4466   -1.2486 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3138   -5.1999    1.1940 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7860    0.3261   -1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5788    0.7232   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7831    1.2764   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1932    1.4262   -0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8459    2.6436    1.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9037   -0.6844   -0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8991    2.0934    0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8355   -1.3454   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4819    1.3995    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5474    2.2577    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8796    1.2014    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2896    0.8506   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1443    0.6649    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5594    2.0376    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4911   -1.8178    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2011   -2.2447   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3630    2.5995    2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8458    2.0602    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6062   -0.6360   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2012    0.5752   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8529   -1.8110    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4681    2.7640   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7135    2.9589   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3775   -1.9993    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5962   -2.7673   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6455   -3.1440    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8641   -3.9120   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3888   -4.1003    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7508   -1.3750   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2606    0.2106   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5837   -1.7855    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1901   -1.2022    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1999   -2.8500    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2798   -2.2414   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7023   -1.9206   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8967   -3.2784   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3792    3.2645    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7596    2.3214    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7409    3.5267   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4900    2.6529    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3856    1.6006   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1595    3.9220   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5732   -1.2713    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9574   -2.6352   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2765   -3.2919    2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6628   -4.6561   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 31  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 22  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 17  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 24  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24952850
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-19
-15
-17
-14
-8
-16
-4
-7
-13
-2
-20
-12
-18
-6
-10
-11
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 1.18
-10 -0.88
-11 0.11
-12 -0.15
-13 0.23
-14 0.05
-15 -0.15
-16 -0.2
-17 0.27
-2 -0.16
-20 -0.15
-21 -0.15
-22 0.17
-23 0.24
-24 0.05
-25 -0.18
-26 -0.05
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.19
-33 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.65
-6 0.32
-7 0.33
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-3 11 18 19 hydrophobe
-3 7 9 23 cation
-5 2 7 23 25 26 rings
-5 6 8 12 13 17 rings
-5 7 9 16 22 23 rings
-6 12 13 14 15 20 21 rings
-6 24 27 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017CC01200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1552
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18268988674637440552
-1100329 8 18339630132052944898
-11582403 64 16550806228294058177
-12035759 4 17838900335204232289
-12553582 1 17916044398818077680
-12788726 201 18058457504213167640
-133893 2 17756717330075561977
-13402501 40 18055921136745676906
-13617811 41 18114459076501888525
-140371 6 18129945705488957072
-14068700 675 17762332523184910342
-14114206 34 17622487902505637364
-14114211 68 17973191464074183967
-14251757 17 18272650156005669873
-14289585 56 13433480005387783735
-14725015 67 17907566287826525786
-14931854 50 18270125586924014748
-1813 80 11311765199006615007
-20775438 99 17701790346009881239
-21133410 230 17753370597022415603
-23366157 5 17753879529503515465
-23419403 2 17104292436237423897
-23559900 14 18272929436349577064
-3298306 158 18337386020689239423
-4015057 19 17632580486977161640
-463206 1 17690289204916154314
-508706 21 18123752216961361182
-5265222 85 18335149716880396004
-57527295 17 18130784538682015701
-6669772 16 18341317946925849203
-9709674 26 18127126591960288565
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.75
-8.9
-5.42
-1.94
-3.17
-6.19
--0.19
--6.54
--5.24
--0.36
-2.45
--1.28
-0.02
-1.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1323.773
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003682.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003682.sdf
deleted file mode 100644
index 40641a6d7bcc742d3091ae39789fc25c54e359fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003682.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-136027082
-  -OEChem-10052120443D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -2.4421    3.1290    0.7732 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7670   -0.2427    0.7971 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2884   -3.9668    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0882   -1.9905   -1.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6190   -2.9623    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8014   -0.7230   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1701    3.0127   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7200   -0.9269   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5602   -0.0919   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1327   -1.8421   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0205   -0.6783    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7981   -0.5646   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1021    1.1559   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7650    0.6000    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5731   -1.7148    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8316   -2.9930    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8818    1.9309    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5778    0.2104    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1197    1.4581    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0192    0.6446   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2126    1.7603    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6748    1.8646   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9489    2.9303    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9953   -0.3100   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3701   -1.3534   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5808   -2.8760   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1661   -1.5349   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1410    1.5386   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0536   -3.8060    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5354   -1.6655    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7269    2.0615    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4840   -0.2359   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2376    1.7657    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6547    1.9532   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5627    3.8625    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027082
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-74
-34
-52
-86
-22
-49
-20
-60
-72
-53
-85
-71
-15
-84
-81
-46
-73
-44
-36
-37
-51
-17
-30
-78
-41
-56
-28
-70
-50
-13
-33
-47
-59
-83
-62
-67
-43
-57
-79
-38
-29
-65
-18
-45
-7
-64
-66
-68
-55
-12
-24
-21
-8
-77
-82
-16
-54
-19
-35
-80
-75
-11
-58
-3
-31
-76
-48
-27
-69
-25
-40
-42
-61
-10
-23
-63
-32
-14
-39
-9
-6
-4
-5
-26
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-10 0.56
-11 0.14
-12 -0.15
-13 -0.15
-14 0.03
-15 -0.14
-16 0.62
-17 0.19
-18 0.19
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-26 0.4
-27 0.15
-28 0.15
-29 0.37
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.82
-5 -0.49
-6 -0.62
-7 -0.62
-8 0.51
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-6 5 6 10 11 15 16 rings
-6 7 14 20 21 22 23 rings
-6 9 12 13 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BCA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.5171
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.565
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18266731566650573411
-10165383 225 18114190761030315350
-10366900 7 18114758039910103723
-10681291 71 18339366373895094116
-10759866 29 18339925922107699473
-12293681 160 17401171948347191526
-12390115 104 18118977029498167422
-12403259 118 18126556830853192313
-12549972 3 16301454363856103695
-12633257 1 17906741293644263353
-12788726 201 17544463615377851746
-13533116 47 18261674771277283195
-13583140 156 17971747784037857727
-13878862 14 18046040715338075533
-14251757 17 17273725098981679620
-14341114 328 18342742918818000011
-14787075 74 18267861877646292431
-14849402 71 18334580144688394216
-14955137 171 18122907525870260014
-15475509 8 18270686360337020102
-15842332 3 18128510778395110807
-18785283 64 18113898243687872586
-20465049 17 18341910566761200038
-20510252 161 17758667141995918718
-20681677 274 18189054205631963883
-20681677 76 18117550739605126789
-20739085 24 18040713654531554220
-21756936 100 18270960279695649702
-21864079 5 18272647896779097389
-22182937 141 18121217846864283134
-23559900 14 18120930612668874411
-23845131 108 18188205519756982547
-2637199 183 18341338855079730548
-283562 15 17831570251669920078
-38570 142 18338252543347383484
-392239 28 18265908028182487707
-458136 41 18260264161982753670
-469060 322 16372960269307969447
-474 4 18408598188647473798
-5048184 11 18413386553165478805
-57091435 65 18338511933291079960
-59755656 520 18189615115612653828
-633830 44 18341610481780814910
-6442390 28 18189341341106558066
-7097593 13 18048590422362271011
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.99
-9.71
-4.13
-1.14
-5.44
-1.45
--0.19
--6.2
-1.02
--3.93
-1.46
-0.35
-0.44
--1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-946.962
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003689.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003689.sdf
deleted file mode 100644
index 1aaec2751f4e3963f28e84647fd55185143847cb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003689.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-49830662
-  -OEChem-10052120443D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-    2.6685   -3.3735    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8699    3.0521   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3687    3.5854   -2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8258   -4.1561   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4696   -2.3555   -1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3606   -1.1399    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4558   -1.8878    0.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6427    1.1083   -0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8512   -1.4967    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4568   -1.0416    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6430   -0.6574    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0503   -2.9922    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6347   -1.3761   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0044    0.2366   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6347    0.1406   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0953   -1.7028    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2148   -1.1609    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7110   -2.8064   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8469    2.4167   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0500   -1.7224    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5538   -3.3679   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4117    3.3096   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4343   -2.8259    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5431    3.1449   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7208    2.8044   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5901    3.0027    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0338    4.0001    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1861    2.1070   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1249    3.7001    2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8212    4.1951    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8992    2.4975    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4898    1.6120   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7171   -2.4966    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3447    1.8069   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0458   -3.0332    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0644   -3.1272   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6800   -0.9993    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1696   -0.7336    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6665    0.4036    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5906   -3.1717    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1118   -3.2545    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5845   -3.6774   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6718   -1.7147   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6578   -0.3381   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1554   -1.9787   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5965    1.1020   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6832    0.7833   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5009   -0.3098    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3828   -3.2388   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6937   -1.2870    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8487   -4.2264   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0450    4.3964    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5535    1.9179   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7757    3.8642    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4741    4.7334    3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5844    2.6371    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8363    1.0701   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7352   -2.4494    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5786   -1.4843    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3586    1.4189   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1968   -4.0411    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8747   -2.3949    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8353   -4.2041   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4 36  1  0  0  0  0
-  4 63  1  0  0  0  0
-  5 36  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 46  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 49  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830662
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-69
-49
-13
-12
-33
-20
-27
-78
-76
-50
-52
-40
-17
-42
-64
-65
-77
-23
-34
-31
-24
-15
-41
-54
-35
-72
-2
-28
-56
-71
-5
-25
-82
-36
-67
-62
-21
-9
-59
-38
-7
-51
-37
-29
-75
-73
-83
-58
-43
-22
-47
-30
-66
-57
-79
-32
-81
-60
-53
-55
-74
-80
-18
-26
-70
-39
-63
-44
-19
-48
-10
-14
-61
-8
-68
-45
-6
-16
-4
-46
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.36
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.63
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.09
-23 0.08
-24 0.48
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.28
-34 -0.15
-35 0.06
-36 0.66
-4 -0.65
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 0.59
-60 0.15
-63 0.5
-7 -0.71
-8 -0.49
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 8 donor
-3 4 5 36 anion
-4 9 11 12 13 hydrophobe
-5 6 7 10 14 15 rings
-6 16 17 18 20 21 23 rings
-6 22 25 26 27 29 30 rings
-6 25 26 28 31 32 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.6959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.062
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 16 17693107267131960990
-1100329 8 18049717413254103921
-11093857 51 17972042706430695524
-11578080 2 16227979620364633927
-13560911 43 18259985947234315546
-14004852 214 17266690277922680849
-140371 6 17908977704437139377
-14725015 67 18188475909522692546
-14955137 171 18341895160439871563
-15001296 14 18191302681325441752
-150020 26 17973455578671544160
-15082195 135 18054206981508466991
-15351339 4 18335422340440874594
-15876981 60 18047764706272706110
-17852330 134 18265027268773732799
-17909252 39 18340772546747064578
-19311894 1 17691697680023784302
-19319366 153 16590818611559030776
-20028762 73 17617655896794126351
-20764821 26 18194408797257498912
-21049683 271 18334867116390183751
-3298306 158 18116986892093100703
-4017518 198 17836079353392554764
-4144715 1 18260552264542603235
-513532 50 17988651847775830134
-5265222 85 17684945978312531804
-6700243 42 17557442993614399406
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-696.57
-12.64
-7.26
-1.66
-16.36
-0.62
--0.04
--11.75
-0.48
--9.48
--0.42
--0.88
-1.2
-2.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1515.582
-
-> <PUBCHEM_SHAPE_VOLUME>
-378.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003768.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003768.sdf
deleted file mode 100644
index 1a21f6d4836ddc98e93e9e72331574b9949c2eb9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003768.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-49830883
-  -OEChem-10052120443D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    1.9043   -0.1250   -2.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8584   -3.3743   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4568   -1.3676    1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2484   -0.5503    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0677   -1.0722   -1.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8314    1.1367    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2170    4.0443    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0422   -1.0422   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0290   -2.0785   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7532   -0.1497    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1073   -1.6654   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7876   -2.1751   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5607   -1.2044    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0248   -0.7056   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2454   -2.2503    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0806   -0.3310   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8033    2.1172    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3014   -1.8758    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2189   -0.9161    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1094    3.4253   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4882    1.7715    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8863    0.8461   -2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0725    4.3428   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4761    2.7631    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1499    0.4365    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4156   -3.0626   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3350   -2.2185   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7825   -0.2109   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6812    1.5351    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5369   -2.9973    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7923    0.4120   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4034   -2.3343    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1244    3.7284   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2030    0.7731    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6341    1.2011   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8876    0.4066   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8498    1.7207   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2585    5.3759   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5157    2.5466    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9042    0.6040    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6481    1.3963    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6844    0.0834    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 13  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830883
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-63
-46
-68
-14
-26
-22
-23
-65
-2
-38
-64
-39
-33
-66
-34
-40
-67
-15
-59
-54
-8
-69
-20
-58
-29
-37
-35
-11
-6
-32
-48
-4
-10
-41
-12
-31
-16
-44
-60
-19
-36
-53
-25
-47
-45
-70
-17
-43
-61
-57
-56
-42
-51
-13
-55
-50
-24
-28
-21
-3
-27
-30
-62
-18
-9
-52
-71
-5
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 0.03
-11 -0.14
-12 0.64
-13 0.64
-14 0.08
-15 -0.15
-16 -0.15
-17 0.1
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.28
-23 0.16
-24 0.16
-25 0.28
-28 0.4
-29 0.4
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.36
-5 -0.87
-6 -0.6
-7 -0.62
-8 0.03
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-4 8 10 12 13 rings
-6 11 14 15 16 18 19 rings
-6 7 17 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.1421
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 16903824962109549832
-11370993 70 17474655166494483592
-11578080 2 17609468860357349903
-11595378 159 18408882932732567692
-12035758 1 18338806624568242433
-12156800 1 14325887162777444112
-12422481 6 17987792063826643160
-12553582 1 18340219565206794503
-12788726 201 18189919593774948577
-13009979 54 18187086118414824082
-13140716 1 18270397325500164585
-133893 2 17837759394380026079
-14081887 123 18340197488842765200
-14178342 30 18044093458390521922
-14787075 74 17970340636734914490
-15475509 35 17316221400000831275
-17876694 64 18040711455402738348
-17974551 9 17685206179862414978
-20715895 44 17609770904001317869
-22149856 69 17476941056398313881
-3187 122 18409720755823660625
-3797600 57 17970373574401329022
-392239 28 18263910207043817402
-57091435 65 18121774204101460304
-7097593 13 17681272161675804154
-90316 7 18411422791507706251
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.07
-7.12
-4.69
-1.77
-3.69
-4.8
--0.79
--2.13
-3.33
--4.13
-0.18
-1.95
--0.37
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1032.941
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003785.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003785.sdf
deleted file mode 100644
index 5813f36de9408639670f870e4ba0ab24631c513a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003785.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-6455415
-  -OEChem-10052120443D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -4.9294   -0.8168    1.8802 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0611    0.2194   -0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3583   -1.8270   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8423    1.7927    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5107   -1.2909    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1809    1.1032    0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9672    1.2169   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3877   -0.4714   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4268    0.5192    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3235    0.5826   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7348   -0.1627    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0055    0.1714    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8775    0.4149   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6531   -2.2726   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2634   -0.4177    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1354   -0.1741   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1747    2.0032    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8284   -0.5904   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8236    1.9528   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9195    1.7755    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1891   -0.7538   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5346   -2.3996   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5741    0.2994    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3454    0.7337   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8996   -3.3192   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5751   -0.3092   -2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4731    3.0359    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8079   -1.0490   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6455415
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-30
-33
-36
-23
-32
-50
-38
-27
-9
-35
-45
-2
-53
-44
-7
-39
-17
-54
-11
-40
-14
-20
-52
-5
-24
-47
-34
-49
-19
-41
-28
-16
-13
-26
-48
-10
-21
-6
-42
-29
-15
-8
-22
-3
-46
-31
-18
-25
-4
-43
-12
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.19
-10 -0.14
-11 0.48
-12 -0.15
-13 -0.15
-14 0.04
-15 0.19
-16 -0.15
-17 0.47
-18 -0.15
-2 -0.87
-21 0.4
-22 0.27
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 0.03
-4 -0.62
-5 -0.57
-6 -0.57
-7 0.51
-8 -0.15
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 donor
-3 2 4 9 cation
-3 3 5 14 cation
-3 4 6 17 cation
-5 3 5 8 11 14 rings
-6 10 12 13 15 16 18 rings
-6 4 6 8 9 11 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0062807700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.1992
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10912923 1 17418092152466013305
-11405975 8 18265610996554902625
-11552529 35 17843404235559136287
-11796584 16 16951678087556084954
-12107183 9 17626117342990901945
-12236239 1 17489869353574249965
-12596602 18 16845287280319440203
-13167823 11 18060416923938065663
-13533116 47 18273212023880514219
-13544653 18 18409449185041501869
-13631057 29 17555438892842813567
-13862211 1 18340199671488459302
-13955234 65 18341327886076382128
-14252887 29 18334576862611012104
-14386348 63 17967814951040629243
-14849402 71 17346021403671610024
-15375462 189 17918273164263329273
-15961568 22 16226333732714053604
-17844677 252 18412265025788466781
-17870717 6 17167864136939773055
-18186145 218 17676767591543911121
-19050596 39 17489869340884325593
-19078846 21 16487256568899543297
-193927 3 18339649927767935678
-200 152 18272643550467313981
-20279233 1 17822287989713001121
-20281475 54 18131624612778316181
-20432913 95 18412824694381098851
-20645477 70 18338505378880849054
-21065198 48 17917714604172614353
-21065201 7 17022893536932610417
-221490 88 18337108956628052500
-22646028 1 17989200447679058413
-22646028 28 18059849554410562279
-23557571 272 17531515525725232877
-23559900 14 17530675481450271348
-23596394 208 18040987410797762974
-239999 70 17967814968267919432
-2871803 45 18187078421305629538
-312423 11 18342471304569515476
-314194 84 18342173324355376182
-3268164 11 16008739230615370687
-33824 294 18409725175734949826
-4921388 177 16732991903586480379
-5104073 3 18339077094968309376
-5281201 14 18040715857253743228
-5352402 22 18336559269454585083
-573450 72 16774076276391820509
-9709674 26 18260548956726298539
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-338.25
-11.44
-1.8
-1.13
-4.16
-0.19
-0.03
-3.26
-0.87
--2.82
-0.04
-2.1
-0.13
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-746.586
-
-> <PUBCHEM_SHAPE_VOLUME>
-183.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL200381.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL200381.sdf
deleted file mode 100644
index 0efb84a6c5874fcb519f864d1be726797f9520f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL200381.sdf
+++ /dev/null
@@ -1,575 +0,0 @@
-9549300
-  -OEChem-10062121553D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    2.5922   -3.2044   -2.7862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2628   -5.2431   -0.6597 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9749   -0.0293    1.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6909    1.3981   -0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2938    3.1809   -1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3098    3.6943   -0.7294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1210   -1.4152   -0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4935    0.7416    1.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9378    1.8611    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0778    1.2272    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1043    3.1049   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3376    1.2927    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4079    1.9876   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3238    1.8265    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9068    0.1380    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0454    3.6993   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0473   -1.3480    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3847    3.0495   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3545   -0.2730    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2592   -1.5986   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9092   -2.4227    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2175    0.0907    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8339   -1.0147   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3321   -2.9099   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9821   -3.7338    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1936   -3.9774   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5209    1.2279    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5493   -0.3026    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9473   -1.0477    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4594    0.3372    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8086    0.0575    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5941    0.1696    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3169   -0.6521   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4634    1.9222   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0028    4.6618   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3256    3.5760   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3685   -0.7755   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7440   -2.2483    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8757    0.6774    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1948   -1.3222   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8746   -4.5652    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2536   -0.0339    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9753   -1.3790    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 27  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 30  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 28  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 41  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9549300
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-315
-296
-308
-71
-179
-164
-123
-117
-6
-300
-120
-94
-184
-176
-302
-242
-53
-307
-59
-167
-35
-243
-285
-180
-158
-106
-268
-103
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-10
-60
-311
-119
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-97
-198
-241
-288
-111
-67
-192
-3
-65
-314
-273
-195
-275
-261
-95
-181
-310
-226
-13
-282
-56
-48
-19
-256
-134
-186
-270
-2
-83
-276
-81
-79
-274
-229
-109
-203
-230
-116
-17
-21
-234
-239
-63
-104
-108
-47
-220
-247
-279
-228
-66
-232
-152
-246
-137
-89
-224
-271
-87
-153
-295
-209
-36
-73
-199
-27
-171
-281
-105
-155
-7
-188
-98
-244
-51
-154
-124
-4
-11
-92
-118
-64
-147
-38
-70
-93
-44
-149
-298
-121
-102
-80
-185
-200
-207
-201
-24
-170
-191
-157
-72
-96
-144
-254
-39
-287
-260
-69
-236
-74
-257
-286
-31
-43
-187
-82
-173
-262
-136
-292
-215
-30
-197
-161
-133
-40
-208
-166
-107
-140
-146
-5
-194
-99
-309
-130
-114
-252
-29
-253
-189
-227
-221
-100
-235
-25
-148
-76
-115
-278
-90
-160
-301
-8
-168
-291
-263
-138
-240
-159
-211
-219
-145
-84
-135
-112
-216
-131
-91
-172
-129
-28
-210
-297
-32
-183
-178
-289
-162
-193
-293
-12
-126
-182
-78
-127
-223
-61
-139
-250
-113
-202
-75
-304
-238
-204
-190
-174
-62
-258
-125
-52
-23
-150
-249
-169
-58
-206
-101
-45
-225
-88
-128
-42
-156
-22
-245
-222
-16
-175
-110
-15
-143
-165
-264
-37
-141
-294
-284
-218
-26
-259
-163
-33
-266
-34
-142
-269
-54
-290
-151
-212
-132
-20
-280
-214
-267
-306
-86
-217
-233
-85
-283
-196
-77
-57
-248
-255
-122
-205
-177
-18
-277
-14
-50
-312
-313
-265
-55
-41
-231
-251
-46
-305
-9
-303
-49
-213
-299
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 0.1
-11 0.31
-12 -0.15
-13 0.41
-14 0.07
-15 0.51
-16 0.16
-17 0.1
-18 0.16
-19 -0.14
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.18
-25 -0.15
-26 0.19
-27 0.48
-28 -0.15
-29 0.16
-3 -0.6
-30 0.15
-31 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.62
-6 -0.62
-7 -0.62
-8 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 cation
-1 3 donor
-1 4 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-3 4 5 13 cation
-6 17 20 21 24 25 26 rings
-6 5 9 11 12 13 16 rings
-6 6 9 10 11 14 18 rings
-6 7 19 22 23 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0091B5F400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.9744
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.854
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18119821218432828523
-11421498 54 17988929971992781056
-114674 6 18261117369830894843
-11578080 2 15871659530199536660
-12107183 9 17982747277272635537
-12147406 95 18266172846986010863
-13150687 139 17825412892882558380
-13533116 47 18272934943098413907
-1361 2 18410575128320199067
-13785724 45 18194977253517099747
-14251757 5 17184757887886560406
-14863182 85 18335707186476633548
-14910700 183 18266163114985938960
-15250474 111 18198898305377019127
-15484559 13 18263931118770206276
-15664445 248 18261691336196459268
-16728300 4 17461968070095084432
-17138139 8 17339263929323499847
-19301679 30 18408610254186853561
-1979834 28 18411417349383241921
-20028762 73 18341611576855121508
-20511986 3 17987509472485638301
-20771845 140 17988639743935666570
-20775438 99 17542745795446225565
-20775530 9 18267585698037151343
-21197605 99 17975140043671554795
-21344244 181 18268452268441323364
-22224240 67 18271518823018329112
-22956985 138 18118392944370106458
-255183 313 17982415413718041616
-3737641 26 18342178812890602473
-394071 54 18410019849278153779
-463206 1 18194679491718343569
-5309563 4 18409164372796067852
-57359948 33 17385716968636491679
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.52
-12.45
-6.07
-1.56
-27.62
-3.36
--0.5
-3.65
-3.02
--8.24
--2.41
--0.95
-1.19
-0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1233.392
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2003817.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2003817.sdf
deleted file mode 100644
index 86eed0abdf32a64fa80436610aa448fdeb3643ae..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2003817.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-24858860
-  -OEChem-10062121553D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -5.5420    2.5596   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2238    0.8082   -1.0832 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2040    0.7995    1.0913 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6712   -1.6886   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9280   -0.1247   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4371   -2.6070   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1141    0.6076   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2284   -0.5013   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4905    2.0034    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5079   -0.3835   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6044   -1.2710   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2172   -0.9295   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0968    0.6531   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7192    1.0057   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8863   -0.7280   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0121    1.5214   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0417   -2.3058   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4863    1.1948   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1749   -3.0935   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2837   -0.5246   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5283    0.6505   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1483    1.8807   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5707   -0.3786    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1905    0.8516    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9104    1.7289   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7469   -1.3958   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1521    2.5985   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8965   -2.8347   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7893    0.8787   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1012   -4.1763   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6507    1.5128   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5973    2.8143   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1337   -1.3037    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2691    0.9493    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24858860
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-12
-16
-6
-7
-10
-2
-20
-19
-13
-8
-9
-18
-14
-15
-5
-4
-3
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.34
-11 0.31
-12 0.12
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 1.16
-19 0.16
-2 -0.34
-20 0.69
-21 0.43
-22 0.16
-23 0.16
-24 0.16
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-6 10 11 13 14 15 16 rings
-6 6 10 11 12 17 19 rings
-6 8 9 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-017B50EC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.0229
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.678
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186807980595644977
-10411042 1 17762056940982931687
-10493431 412 18408888425795370167
-106641 1 18335994125527081081
-10835480 77 18201152274075491856
-11578080 2 13900532246873153961
-12107183 9 18263353699884646954
-12236239 1 18040432218082766490
-12390115 104 18342752814069124739
-12788726 201 17702948024057714104
-12838862 33 18337372890563207045
-13533116 47 17845935113915796174
-14257110 125 18409448081234614283
-14790565 3 18340209570744466049
-14933364 13 18409732876600956792
-15183329 4 18343868797365920792
-15196674 1 18338799017869482402
-15778101 99 18410858784681015634
-15927050 60 18409165515152841650
-17844677 252 18265903643358215272
-17980427 23 18336266846157675902
-18608769 82 18340209695678319435
-19611394 137 17969799642780677683
-20281389 69 18333168358093011492
-20645477 56 18408885135333489231
-20681677 155 18334010627339912474
-21033648 29 17988068020118297608
-21236236 1 18341049717876569631
-21859007 373 17532642430448233460
-22224240 67 18334862702023296067
-23198884 109 16343707616632720601
-23402539 116 18342734143545589342
-23559900 14 18200588207008275120
-25147074 1 18336808841029833154
-2838139 119 18413384328382709341
-293599 30 18411419505398593875
-3004659 81 18410013231113195858
-335352 9 18410856551925548694
-3472631 163 18411420631112445014
-3545911 37 18410576175964606252
-4073 2 18042127708463857722
-4214541 1 18410574033203180422
-5104073 3 18186523185061179899
-59682541 35 18260561030702229641
-5969126 39 18127124410850859719
-59755656 215 18340773646248052174
-59755656 520 18408879642097094487
-6327066 14 18409443661977030677
-636775 72 18271239521538228544
-7226269 152 18202568375641260329
-77188 2 17112976821055491471
-7808743 9 18409726278956041083
-9981440 41 18334301971988406907
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.31
-17.9
-2.63
-0.65
-16.91
-1.14
-0
--12.21
--0.01
--1.71
-0
--0.42
--0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-972.422
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004025.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004025.sdf
deleted file mode 100644
index 0a28b91a4addb79e48c31c801c5507d33fc3703e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004025.sdf
+++ /dev/null
@@ -1,285 +0,0 @@
-18189414
-  -OEChem-10052120443D
-
- 52 53  0     0  0  0  0  0  0999 V2000
-    4.8738    1.1283    0.4879 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7717   -2.1733    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6122    1.8064   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4712   -1.8846   -2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0533    1.9517    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4315    0.7707    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3155   -0.4674   -2.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4519   -4.2019    1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1329    4.1156   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5828    1.8074   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3127    0.3265    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6521   -0.1691    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3520    0.0423   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2639    1.3060   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3109    1.1005    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6404    0.5320   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8341   -1.4066    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7587    0.5925    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5992    1.5902    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1228   -1.8827    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0474    0.1164    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2636   -0.7629   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2295   -1.1213    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1442   -0.3777   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6633   -3.4755    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6345    2.7800   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0317   -2.7587   -3.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6761   -3.8320    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4682    4.5472    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1933    1.3352    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1620    0.3154   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0664    2.2027    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7996    1.9936   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2883   -2.8347    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9383    0.6584    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2327   -1.4936    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0024   -0.8872    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2600   -1.0120   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3602   -0.1322   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5462   -4.0704    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5977   -3.4092   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3953    2.6636   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1112    2.6747    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6493   -3.6095   -3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0670   -2.2376   -4.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0238   -3.1276   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6530   -4.0780   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8688   -2.7632    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4856   -4.3961    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1659    4.5799    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6275    3.8865    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0828    5.5557    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 10  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 27  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18189414
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-7
-15
-20
-21
-13
-17
-22
-14
-5
-9
-6
-16
-19
-4
-11
-23
-2
-8
-18
-12
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 1.33
-10 -0.76
-13 0.09
-14 0.2
-15 -0.15
-16 -0.15
-17 0.08
-18 0.08
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.63
-23 -0.15
-24 0.11
-25 0.56
-26 0.56
-27 0.28
-28 0.28
-29 0.28
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.42
-34 0.15
-35 0.15
-36 0.15
-4 -0.43
-5 -0.65
-6 -0.65
-7 -0.57
-8 -0.56
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-6 11 13 14 15 16 19 rings
-6 12 17 18 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-01158C6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.9797
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.843
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 18410015412112751774
-11370993 70 18334016120429101546
-11578080 2 17460873982341096383
-11582403 64 18130775759420598638
-12107183 9 17826219710619999752
-12173636 292 18334568088045508904
-12236239 1 14332867988341281321
-12633257 1 18052841404649773459
-12788726 201 17971495110705833720
-12930653 34 18334579001641544347
-13132413 78 16823608966017574169
-13583140 156 18199750426535000856
-14295345 954 17196847078849218470
-15439362 3 17831290606375586496
-17349148 13 15482674610871996200
-20600515 1 17979948182186127241
-21033648 29 17703780423575724464
-21330990 113 17894915118137427382
-22182313 1 17916602959236275972
-23559900 14 18265072373659716788
-3298306 158 18341611495277246586
-3493558 16 15545136444436801680
-350125 39 17756438067450269801
-469060 322 16474285926806435200
-5265222 85 18117857701249931622
-550186 7 18410303501144361604
-81228 2 17266073855103397503
-9981440 41 17987510425256345089
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-548.72
-8.45
-4.97
-2.12
-10.12
-0.06
-1.83
--6.18
--2.46
--2.86
--1.04
-0.04
-2.02
-1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1136.994
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004033.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004033.sdf
deleted file mode 100644
index f619a2cc75332d315c4dd3cb610816abf17d5310..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004033.sdf
+++ /dev/null
@@ -1,165 +0,0 @@
-12284431
-  -OEChem-10062121553D
-
- 16 17  0     0  0  0  0  0  0999 V2000
-    2.2105   -2.2022   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9594    0.9711   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4547    0.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6940    1.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1298   -0.4975    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1963   -0.6838    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7697    0.7021    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7528    1.3000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2204   -1.4552    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7809    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4913   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6799    2.5962   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8821    2.3749   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0082   -2.5179    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8126    0.7602   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3304   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  2  7  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-12284431
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.11
-10 -0.15
-11 -0.15
-12 0.37
-13 0.15
-14 0.15
-15 0.15
-16 0.15
-2 -0.57
-3 -0.22
-4 -0.41
-5 0.1
-6 0.12
-7 0.62
-8 -0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 hydrophobe
-1 2 acceptor
-1 4 donor
-5 3 4 5 6 7 rings
-6 3 5 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00BB720F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-32.5367
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.477
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12524768 44 18410576141314944959
-12897270 3 18339079409865588125
-12932764 1 17560795567448319947
-13380535 21 18337687359362160291
-13380535 76 18336823181983156490
-14325111 11 18410575071862800417
-16945 1 18338799034469070405
-193761 8 18266741272932868068
-19973954 147 18410576158557896715
-20201158 50 18337105769440630347
-20645477 70 18411412887461100703
-21040471 1 18410573980930512257
-21501502 16 18412262804999873447
-2334 1 18410856533885875011
-23402655 69 18341034252242454861
-23463225 33 18334851719448957138
-23552423 10 18334017176727169110
-23559900 14 17764586513685423134
-2748010 2 18337671910438558791
-369184 2 18411417302275452363
-5084963 1 18057033623585503971
-528886 8 18339075003171094211
-53812653 166 18271803566190591872
-63268167 104 18411139108569412001
-7364860 26 18343300336679509586
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-216.49
-4.07
-2.04
-0.61
-0.02
-0.33
-0
-0.45
-0
--0.88
-0
--0.01
-0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-456.643
-
-> <PUBCHEM_SHAPE_VOLUME>
-125.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004072.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004072.sdf
deleted file mode 100644
index 73f2f212f9a1382395a37279b3f32891c05fda7e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004072.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-49830796
-  -OEChem-10062121553D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -2.9058    1.5402   -0.1867 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9272   -2.0506   -1.8501 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9870   -2.3730    0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7211   -0.8760   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5391    3.6155   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3910    0.9792    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9895    1.2470    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2651    2.0613   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9427    0.1746    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1071   -0.2637    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4682   -0.1006   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3824    2.5736    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7879    3.3716   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4837   -0.4320   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3262   -0.2545    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4080   -1.4676   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2503   -1.2904    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4906   -1.0961   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7914   -1.8968    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9167   -3.4615    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6310   -1.2316    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4317    2.8523    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4361    4.2327   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1960   -0.1100   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9144    0.2074    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5488   -1.6248    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5109   -2.7032    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5958   -3.3614    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4768   -3.4925   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3516   -4.3912    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830796
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-15
-20
-14
-6
-17
-7
-13
-8
-16
-5
-11
-10
-9
-18
-12
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.16
-13 0.16
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 0.81
-19 -0.15
-2 -0.19
-20 0.28
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.43
-4 -0.57
-5 -0.62
-8 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 acceptor
-1 5 acceptor
-5 1 6 8 10 11 rings
-6 5 6 7 8 12 13 rings
-6 9 14 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.436
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 15678496296181385792
-116883 192 18412260623441473181
-12107183 9 18340783593803903163
-12363563 72 18410009931497209135
-12403259 327 15626221368336644615
-12553582 1 18336550434517063547
-12596599 1 18341901804907103891
-12714826 92 17968375646115309685
-12788726 201 18189061901611549418
-12839892 36 17619045666137131529
-12990986 174 18408880711707552762
-13083527 12 18046038700660744632
-13140716 1 18411975845577071777
-13533116 47 18054791956407337179
-13583140 156 14476089243019097995
-14251757 5 18263373498892213727
-14787075 74 18040989700796066952
-14790565 3 17690851064165101937
-14863182 85 17397269811823488925
-15003188 105 17753877617415894491
-15042514 8 18121218684383139825
-15342816 4 18333728014038625450
-15422964 175 18342168951730100110
-15885798 251 18410291402584933161
-16752209 62 17901093132013321361
-16945 1 18121493557715814368
-17492 89 18195529427187338787
-18186145 218 11531052811367162572
-19591789 44 17331687843078229441
-20028762 73 18128811955431039949
-20291156 8 18408322202760436203
-20600515 1 18267568152784874968
-20645477 70 18121492729404103463
-20871998 22 18411696608014532520
-21197605 99 16461371097603070315
-21452121 199 18337100267508584896
-21634736 98 18259993660510028724
-221490 88 18191028009096763147
-2255824 54 17760648466070162477
-23184049 29 18409159996113649384
-23366157 5 18114744957239844717
-23379529 103 18270977738843937382
-23557571 272 18270672066084141232
-23559900 14 18413103978671456381
-238078 22 18338809918185366948
-2748010 2 18339345418607608685
-3084891 72 17977372846797215149
-314173 41 18408888472755472595
-33824 294 17688306107289325609
-3421961 26 18267021841861253643
-5902787 121 18408598154251013608
-602551 16 18123744258587214098
-7364860 26 18196090173183967529
-77492 1 17171815648554365392
-81228 2 18197772198383448257
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-391.45
-7.68
-4.05
-1.07
-1.58
-1.26
-0
--8.2
-0.41
-2.32
-0.22
--1.48
--0.53
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-854.597
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004118.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004118.sdf
deleted file mode 100644
index d04c1acb4c4f8bb7e377ee0484bb846a06125904..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004118.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-49830769
-  -OEChem-10062121553D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -2.3653    2.0350   -0.9682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0170    0.4376    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2774   -0.0980    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0971   -1.6494   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1854    0.3855    0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8197   -1.3594   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4309   -1.6776   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7735    0.5017    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2755   -0.8427   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0572    1.2761    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5330    0.0030   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9287   -0.4632   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9563    0.4312   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5639   -1.7511    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2546   -1.2504   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6192    0.0375   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2269   -2.1448    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5578    0.4562    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3258    1.1011    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5268   -0.9124   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3070   -0.9414   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1785    2.5628    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9234    0.8313    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6778   -0.3069    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8182    3.3381   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9710   -0.3002    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0305    1.1778    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8826   -1.1083   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5249   -1.7691   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8655    2.1567    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4924    1.6260    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3205   -0.5897   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3442    0.8763   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3061   -2.4603    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1077    0.7388   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9553   -3.1505    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2354   -2.6549   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0991    2.9759    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3938    2.7163    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3216    1.8213    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0980   -2.3170   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7475   -0.4609    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8705    2.9881   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7172    4.4043   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5923    3.2218   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 22  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830769
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-8
-47
-22
-28
-37
-3
-45
-11
-16
-30
-20
-42
-9
-51
-23
-13
-32
-31
-21
-29
-36
-48
-19
-50
-38
-49
-24
-26
-12
-17
-27
-43
-10
-39
-52
-7
-4
-35
-44
-14
-40
-41
-2
-34
-46
-5
-25
-18
-6
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.28
-11 0.28
-12 0.1
-13 0.18
-14 -0.15
-15 0.1
-16 -0.15
-17 -0.15
-19 0.17
-2 -0.56
-20 0.11
-21 0.72
-22 0.14
-23 -0.15
-24 -0.3
-3 -0.84
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-4 -0.6
-40 0.15
-41 0.27
-42 0.15
-5 -0.62
-6 0.03
-7 -0.57
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 25 hydrophobe
-1 3 cation
-1 4 donor
-1 6 donor
-4 4 5 7 21 cation
-5 6 18 20 23 24 rings
-6 12 13 14 15 16 17 rings
-6 2 3 8 9 10 11 rings
-6 5 7 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B7100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.5901
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.863
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040432218336091088
-10411042 1 17981327782139643574
-10688039 33 18040996203192423988
-10763959 59 18114175328622535765
-11045977 3 18041283252656376395
-11089746 13 18413670222996649523
-11456790 92 18337955592938913153
-11578080 2 15286787891869665092
-12166972 35 18202001032110505016
-12236239 1 17632576045722033559
-12403259 415 18186790375161026733
-12633257 1 18409167735755220136
-13167372 99 18202004291668630297
-13402501 40 18408600344768873612
-13533116 47 18060137588172125050
-14170010 4 18412822504338304448
-14251764 18 18343019999383640794
-14341114 176 18408042914180678404
-14464042 87 17775291538664275104
-15183329 4 18343302556755413922
-15196674 1 18338235002104834194
-15348495 7 17968105277892144547
-15361156 5 18115033020917225582
-15419008 47 17603578617405852029
-15483637 11 18121497955842057452
-18335252 114 18340759373686651069
-21033648 144 18338222890318237076
-21033648 29 17749934627142387877
-21033650 10 15696625262668642754
-21267235 1 18339645543360583470
-21344244 181 13262674786997585880
-21792961 116 18187647943624858086
-221357 26 18411133619891474860
-23198884 109 17346881139574497619
-23559900 14 18338792415840084450
-23569917 315 18410579522141003175
-2838139 119 18272650152032566457
-3004659 81 18412259554005172880
-335352 9 18411701002414546270
-34797466 226 15482390958489031497
-350125 39 18409168826819539660
-3545911 37 18409728456810590406
-397830 11 16951704664718740817
-4073 2 18261114131510313458
-4325135 7 18060697287029917191
-5104073 3 18262235650523536586
-53794403 172 18116436023529996164
-54446538 1 18202845452761285801
-57724786 102 18115309015568914436
-59755656 215 18334575707375657190
-59755656 520 18408316701171717287
-9996256 80 18342453733805319831
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485.58
-17.58
-2.47
-0.9
-5.56
-1.39
--0.05
-1.84
--1.54
--1.86
-0.2
-0.98
-0.26
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.802
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004159.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004159.sdf
deleted file mode 100644
index f10a2dc2f075e781072a6dee6c77511412be554c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004159.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-49830506
-  -OEChem-10062121553D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    6.0667    1.0188   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512    2.0612    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4577   -0.0273    1.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8823    1.4627    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3979   -0.8977    0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2636   -0.6566   -0.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8332    0.1121    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7843   -0.3624    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4900    0.5609    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9681   -1.7297    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3793    0.1173   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7722    0.9747    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6482    0.6862    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8573   -2.1733   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5632   -1.2499   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2150    0.1659    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5915   -0.1132   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5856    1.6878    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1160   -0.6002    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3404    0.8042   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1771   -1.3019    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6602    0.4878   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5042   -1.5240   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9588    0.4966   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9663   -0.4700    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0266    1.1591    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3514    1.6283    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9871   -0.8871    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4237   -2.4586    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9995   -3.2381   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2374   -1.6631   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3264    2.7352    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4738   -1.4718    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9302    1.7419   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6411   -2.0473    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2866    1.1684   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0083   -2.4345    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7699   -0.0798   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4236   -0.0756   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4199    1.3519   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830506
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-16
-12
-7
-10
-15
-13
-6
-20
-24
-4
-3
-18
-14
-27
-22
-9
-2
-25
-17
-21
-23
-5
-26
-11
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.36
-10 -0.15
-11 0.08
-12 0.54
-13 0.09
-14 -0.15
-15 -0.15
-16 0.62
-18 0.16
-19 0.16
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.28
-27 0.15
-28 0.37
-29 0.15
-3 -0.73
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.62
-5 -0.62
-6 -0.62
-7 0.44
-8 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 6 acceptor
-3 4 5 16 cation
-6 4 5 13 16 18 19 rings
-6 6 17 20 21 22 23 rings
-6 8 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A6A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.108
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10316853 100 15698002946617443556
-10319926 262 12319461012809198025
-10554248 39 16590242261829702859
-10666366 153 17060340695941966469
-10692045 39 10880002354187935716
-11524674 6 16200426992822620535
-11638347 137 15267342959980886343
-11991303 11 17271187322833910481
-12166972 35 17203325645856200121
-12236239 1 17530960272352731195
-125118 31 11674868958272217759
-13533116 47 15338830997730575474
-13668630 136 17346880074343298855
-13673619 4 17203892946632701312
-13685833 64 16343986901497818034
-13782708 43 16917339342903486869
-14251764 18 11959724980503419888
-14251764 30 16128383632195222788
-14347332 77 18201433636723383817
-14347424 109 12751233701704281682
-14528608 73 17240481394711162490
-14617045 38 17988926677895282662
-14681490 219 17240201036336902604
-14931854 50 18335714827750642526
-15183329 4 18260267434468238837
-15348495 7 11311760804785728879
-15475509 35 14404911237684222462
-16994733 274 15357688678904197621
-18222031 100 18131626790110659144
-2026 5 16987174725812165070
-20715895 44 15430326858231503292
-21150785 3 17530964709249113631
-21267235 1 18411979192216022515
-21298829 104 16370730326777786308
-21365058 113 17918276488748066561
-21585481 151 12607413187055773884
-21682296 61 17774723078499934031
-2215653 11 18272643554635680691
-2297311 6 18272651251523199281
-23016692 55 18131354107005765016
-2303208 19 18130781287618482907
-23516275 100 16298676100405974980
-23522609 53 18127720195190884304
-23559900 14 18338790221623798097
-2748736 6 11963389643958268911
-2767999 5 13695587758383507334
-2838139 119 12757148012887810063
-2916195 48 7853572435590833891
-3004659 81 18260823749193144770
-312425 54 12391503179408923876
-3472631 163 16660653989960508670
-34797466 226 17386007251826325447
-3663271 9 11527652094737560654
-3680242 22 9943524137150912134
-3886686 26 11883791517572317404
-4072396 5 10015866500336590072
-445580 126 11314301750656766663
-465052 167 17346597469900802964
-54039377 194 15625958495870726068
-54076057 127 16271358746961571074
-543368 44 15936408944882451957
-59755656 215 18060415803147118159
-86090 222 15769508568743717542
-960060 61 18411700972360253050
-9980921 221 18198906916475867333
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.25
-20.54
-1.75
-1.61
-7.87
-0.25
--0.32
-4.48
--12.98
--0.53
-0.07
--2.71
--0.32
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1004.597
-
-> <PUBCHEM_SHAPE_VOLUME>
-248.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004290.sdf
deleted file mode 100644
index 0fcb9c8d2ad09a42443cbea2f8e4ef0594478e94..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004290.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-46223479
-  -OEChem-10062121553D
-
- 66 70  0     0  0  0  0  0  0999 V2000
-   -3.4780   -1.0736   -1.1820 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8366   -1.4435   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2879    0.2517   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7762    0.4849   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9425    0.6210   -0.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6191    0.7290   -1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8974    2.4495    1.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6106    1.8791    1.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2967   -1.0094    0.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5978   -0.8383    0.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8667   -1.0871   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3789    0.3690    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7870    0.9715   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0080   -2.1013    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3222   -1.1985    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4577    1.1673    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8809    0.7587    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4049    0.3117   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1112    0.5189    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2064   -0.4815   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3011    0.9430   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8918    1.6140    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2043   -0.6174    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1295    2.2137    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8162   -1.3983   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1356    0.0107   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6373   -1.3762    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9324   -0.8792    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4996   -0.1202   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0014   -1.5072    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3896   -0.4562    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9141   -0.5016    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0039   -0.9780    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1222    0.3061   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3017   -0.6464    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4200    0.6378   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5097    0.1616   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9164    1.3146   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9551    1.0602   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4527    0.6954    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9901   -2.1391    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4118   -3.1150    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9537   -1.8629    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9681   -0.5270   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7118   -2.2111    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4222   -0.9492    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9952    0.6915    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7760    1.0725   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1648   -2.3548   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8782    2.9330    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3730   -2.2488   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8133    0.6067   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0756   -1.8711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1558    0.3964   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3246   -2.1011    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5065    2.6814    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1966    1.3141    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5343   -1.5775    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5287   -1.4301    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8557   -1.6083    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3321    0.7129   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1468   -1.0203    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5111    1.2689   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5302    0.8231   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4694    2.3020   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.9887    1.4711   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
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-  5  6  1  0  0  0  0
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- 38 64  1  0  0  0  0
- 38 65  1  0  0  0  0
- 38 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46223479
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-24
-13
-20
-53
-28
-30
-16
-29
-54
-12
-23
-14
-39
-11
-26
-35
-34
-37
-25
-55
-27
-15
-47
-48
-51
-31
-43
-50
-46
-52
-19
-42
-18
-40
-9
-6
-36
-49
-41
-10
-22
-8
-21
-5
-44
-38
-7
-45
-4
-32
-17
-33
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.08
-10 -0.55
-11 0.28
-12 0.26
-13 -0.05
-16 0.05
-17 -0.3
-18 0.04
-2 -0.68
-20 -0.05
-21 0.14
-22 0.41
-23 0.05
-24 0.16
-25 -0.11
-26 -0.15
-27 -0.15
-28 0.12
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.69
-32 0.12
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.08
-38 0.28
-4 -0.36
-47 0.15
-48 0.15
-49 0.4
-5 0.31
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.4
-58 0.37
-59 0.37
-6 -0.71
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.9
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 11 14 15 hydrophobe
-3 7 8 22 cation
-5 1 18 19 20 25 rings
-5 5 6 13 17 21 rings
-6 23 26 27 28 29 30 rings
-6 32 33 34 35 36 37 rings
-6 7 16 18 19 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C1507700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-124.8893
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.237
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16081089269292727866
-10076449 9 17275102821331425427
-10162869 55 18040154020092152150
-10674148 151 11167938061296938279
-12013929 94 18260268569189191091
-12082328 90 14045743690938379456
-12089408 11 18337952294947166200
-12559415 90 16226038977560871068
-12664476 115 18408039610955344752
-12741549 16 11169911693639435710
-12758862 11 17132104776141444154
-12838862 33 12757147978733469153
-13740195 50 16443066105868483214
-14118638 360 17846502470637298322
-14251764 46 18410573980861771598
-14344974 52 18271523187110887008
-15061470 23 17749104474230402949
-15065858 18 15068344506094949752
-15219723 13 15285346312478295840
-15289351 153 14490191605211750117
-15392192 104 18335698322197358834
-15392192 29 17561077038884515967
-17686467 74 18342450440030030609
-18335252 98 18131070416227161655
-20105231 36 17203887466222783071
-21591340 7 17967250897523335874
-21792961 116 16272211873648743150
-232437 2 18186237324959490122
-249057 3 17989200465381173412
-3092352 35 18410292490008770274
-335507 130 17489585662610913517
-3525247 94 18040711442307386170
-4874694 18 14201399369806998104
-5381727 24 18186799167112302634
-54039377 194 18201717362985462013
-57828716 42 18409168853016695955
-59521270 166 8862948277823391307
-636775 8 18201718471013054399
-6673363 416 18272653428713507129
-6691757 9 18271815622100761058
-67123 10 17967812743031975554
-9663363 56 17918272044579760981
-9937071 3 11455892465063705820
-9953998 17 14345800444112470432
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-738.38
-46.06
-1.79
-1.45
-55.18
-0.2
--0.07
--2.58
--12.75
--2.29
-0.51
-0.08
-0.36
--2.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1608.861
-
-> <PUBCHEM_SHAPE_VOLUME>
-406.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004311.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004311.sdf
deleted file mode 100644
index ad57c8fe0ba3399e08cbcef1c6a9666d12318b18..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004311.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-21907506
-  -OEChem-10062121553D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    7.8153   -1.4586   -1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5804   -0.9339    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6191   -1.2763   -2.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6235    1.0720   -0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9138    0.7907   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6863   -0.3295   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8732    0.2366    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3424   -0.7900   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0417   -0.5405   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4662    0.4690    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6438   -1.1472   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0167    1.6722   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4489    0.5857    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6351   -0.2052    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8173    0.3667    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5526   -0.5332    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6538    1.8731   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2599    0.8709    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1896   -0.3322    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9665    2.7690   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2180    0.2509   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6995    0.1894    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6025    0.4688   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6908   -1.5626    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4050   -1.0308    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3168    1.0007   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7896   -0.8128   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7776    1.2701   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8911   -2.9329    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0097    0.0242   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6308   -1.6195   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7515   -1.6708   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8456    1.0347    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6891   -0.3750    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2402    0.6472    3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8861   -1.4775    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2991    2.8100   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4522   -1.1556    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4429    3.6401   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6750    2.4348   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5156    3.1135    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8747    1.9732   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8594    1.7297   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5993   -1.6651    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1721    2.0010   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7929   -1.2256    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1715    1.8591   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5043    1.9519   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5750    0.6227   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6165   -3.6843    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2786   -3.0815    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9333   -3.1028    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 22  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21907506
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-18
-33
-14
-11
-27
-20
-10
-19
-23
-5
-13
-7
-26
-17
-30
-4
-16
-29
-6
-15
-3
-8
-22
-31
-25
-9
-1
-28
-21
-12
-32
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-11 0.54
-12 -0.14
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 0.14
-21 0.12
-22 0.69
-23 -0.14
-24 -0.14
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 0.14
-3 -0.73
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.55
-42 0.37
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.55
-6 -0.14
-8 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-5 3 6 8 9 11 rings
-6 10 12 16 17 18 19 rings
-6 21 23 24 25 26 27 rings
-6 6 7 9 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-014E483200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.4888
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.809
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17898574434631461577
-10299344 5 16877940529950099947
-10666366 153 18341892957263788061
-10951579 204 18195820565481991045
-11181472 205 13841362046120287911
-11331351 85 18060415820190447577
-11524674 6 18131630119517922359
-11719270 70 18413386540391229783
-11963148 33 18187638107058617682
-12741549 16 18059845144540168000
-13533116 47 16774080661590560718
-13668630 136 18410857659161979855
-13685833 64 18060140929344892806
-13782708 43 18266742562103753643
-14068700 675 17821446855066097981
-14170010 4 17917709111036023728
-14294032 229 17751078003546114485
-14344974 204 18125159583757049327
-15183329 4 18187085035982643809
-15276724 80 15357693085066058631
-15301273 46 18201717340835327345
-15419008 47 18273205387898482697
-15419008 91 18340185458824940265
-15510794 2 18202279217316183815
-1577012 14 16732701653717517699
-15849732 13 18201998832796722253
-19315958 150 17775562083544997618
-20105231 36 18408329882563505323
-2026 5 18343866624192630039
-20771845 171 17168429251631039274
-21150785 3 16370727036605911870
-21267235 1 18408608067515548177
-21315759 40 17240478091828674833
-22224240 67 10519980461205838573
-22956985 138 17463675504089953874
-23081809 10 16660359268972347801
-23522609 53 17023762099626971797
-23569943 247 17980488867135575106
-23576562 1 17387147548453021311
-249057 3 18334290981804749837
-3004659 81 18114181955704176021
-3383291 50 18412545453078390355
-3411729 13 18117555344343740200
-3633792 109 17632578206797315947
-397830 11 18057030527172430073
-4340502 62 16415759743430637980
-57527293 21 18125127633915983376
-5758199 1 9295288352734705309
-58083652 198 16559028298931452411
-58902169 19 16370730352294914463
-59755656 215 18411419483971606943
-9831232 110 18411423907703649663
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-570.12
-27.07
-2
-1.45
-31.58
-0.02
-0.03
--8.74
-4.04
-1.91
-0.13
--3.58
--0.37
-2.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1258.329
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004355.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004355.sdf
deleted file mode 100644
index 4f984076dc80b91587f70b1f1946181567522e92..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004355.sdf
+++ /dev/null
@@ -1,416 +0,0 @@
-44611456
-  -OEChem-10062121553D
-
- 43 44  0     0  0  0  0  0  0999 V2000
-    5.9413   -0.2992   -1.4029 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9329   -1.9299   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7581   -1.5166   -2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1433    0.9712   -2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2591    2.4042    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0007    0.1538    1.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3619   -0.3361    0.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2227   -0.5382   -0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7003    2.6890   -1.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6206   -0.3338   -1.7527 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4224    0.1325    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2646    0.2743    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5881   -0.1329   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7817   -1.1273    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1458    1.2595    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8645   -1.2600    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2287    1.1268    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9733    0.9587    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6660    1.2461    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7127    1.9839   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9292    1.6595   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5499   -0.6132   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3631    0.3384   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0427   -2.8438    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6387   -4.2339    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6100   -0.0329   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2997    1.2343    2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3021   -0.5076    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2261   -2.0127    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8770    2.2471    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1303   -2.2514   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7815    2.0172   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4117   -0.7714    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3627    3.0115   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9008    0.2248   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6394   -1.4759   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8947   -2.5679    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0759   -2.8475    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3604    3.6417   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5889    2.4869   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6120   -4.2587    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8085   -4.5352   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9782   -4.9643    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 26  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44611456
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-157
-4
-150
-128
-72
-111
-16
-155
-43
-37
-97
-66
-29
-136
-3
-82
-148
-65
-109
-144
-27
-152
-26
-30
-147
-71
-46
-122
-102
-123
-55
-22
-31
-101
-70
-56
-105
-25
-163
-19
-74
-96
-76
-57
-42
-38
-114
-117
-44
-63
-120
-141
-34
-88
-104
-113
-18
-156
-39
-145
-73
-48
-7
-108
-77
-95
-110
-116
-9
-69
-99
-10
-139
-112
-41
-58
-75
-85
-64
-129
-92
-124
-20
-8
-49
-36
-131
-47
-14
-130
-91
-119
-143
-132
-67
-80
-13
-17
-125
-127
-158
-151
-60
-137
-21
-68
-24
-28
-83
-6
-2
-15
-84
-62
-153
-142
-5
-40
-126
-81
-87
-33
-135
-94
-121
-138
-160
-103
-134
-154
-32
-98
-162
-23
-86
-53
-35
-93
-146
-12
-118
-61
-54
-149
-50
-89
-11
-90
-100
-115
-140
-106
-45
-51
-78
-133
-59
-159
-79
-107
-52
-161
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.45
-10 -0.56
-11 -0.14
-12 0.44
-13 -0.01
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.4
-19 0.54
-2 -0.36
-20 -0.15
-21 0.1
-22 0.39
-23 0.07
-24 0.28
-26 0.48
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.42
-36 0.42
-39 0.4
-4 -0.65
-40 0.4
-5 -0.57
-6 -0.73
-7 -0.62
-8 -0.98
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 cation
-1 9 donor
-6 11 13 14 15 16 17 rings
-6 7 18 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A8B78000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.4097
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.966
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10674148 151 17989203716597609697
-13103583 49 12751247986664878538
-13690498 29 18262521532332423163
-13785724 45 17541384974774178387
-14251757 5 18409726257966598681
-14251764 30 16988840579356741084
-14840074 17 16950561048134729199
-14931854 50 18338789027517342791
-14951699 99 10737584825472513726
-15183329 4 18333731287061836544
-15188451 53 12103265106681572525
-17870717 6 18412543219646987787
-193927 3 16988573390047918312
-20645477 70 17203033171125352584
-20871999 31 18408880724745026481
-21307412 95 18272649074038285399
-21315764 119 18336834070030908612
-21792934 111 10303548264275249287
-22393880 68 18409446994855743602
-22849339 104 18335697291246834915
-23379529 103 18125446559668279802
-23559900 14 18340761645418616480
-2748736 6 15502383365547799036
-2838139 119 16298387972598462276
-3004659 81 18341886381721462272
-314194 84 16343985797918050504
-34797466 226 18271236226712463912
-3737641 26 14116696232999261300
-465052 167 16271921653206222188
-543368 44 17022624178243401277
-57307002 29 18041552646428744863
-57724786 102 14490473054677132048
-6608658 132 17531241712917638733
-7970288 3 16200431368829532572
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.54
-16.91
-2.96
-1.85
-11.97
-2.62
-0.16
-2.47
-12.39
--5.02
--0.29
-1.61
--0.21
-1.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.609
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004365.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004365.sdf
deleted file mode 100644
index 5cd142df3aeb15b0ec64c3188af1bb7783d78171..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004365.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-4458892
-  -OEChem-10062121553D
-
- 47 50  0     1  0  0  0  0  0999 V2000
-   -2.3330    0.6718    0.3118 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8831    2.3591    0.2864 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0997   -0.4123    0.9289 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9125   -1.4324   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6734   -3.0170   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0779    3.3843    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6135   -1.7351    2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4424   -1.1050    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0055   -3.0317    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1219    2.6956    2.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7775    0.6487    0.7913 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3322    1.0958    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8847   -0.8632    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6518    0.2413    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8402   -1.6716    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5986    1.3653   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5843   -1.8326   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7534   -0.9213   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0857    2.5076    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2391   -1.4003    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4598    1.3373   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9866   -1.3222   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4346    2.1541   -2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2726    2.7680   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1952   -0.4782   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2502   -1.9332   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6555    0.2512   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8796   -1.9124   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8479    0.9302   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2023    0.6580    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1514    0.8806    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7044    0.7659   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9182   -3.4553    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2081   -3.6110   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1574   -2.3559   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5171    2.2846   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0951    3.4368   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3024    3.6212    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1039    1.9321    3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8310   -1.3014    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2311   -2.9599    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1986    0.3227   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9058   -2.2888   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2997   -2.5254   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8886   -0.8943   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4170    1.5852   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0559    1.0365    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 19  2  0  0  0  0
-  7 20  2  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 20  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 22  2  3  0  0  0
- 21 23  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4458892
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-31
-47
-38
-29
-14
-44
-46
-39
-12
-34
-4
-23
-11
-32
-20
-35
-13
-18
-48
-37
-3
-22
-45
-36
-33
-43
-15
-17
-30
-6
-16
-2
-40
-9
-26
-5
-25
-7
-41
-27
-8
-19
-10
-21
-24
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.2
-10 -0.8
-11 0.46
-12 -0.12
-13 -0.12
-14 0.21
-15 0.21
-16 -0.14
-17 0.62
-18 0.12
-19 0.62
-2 -0.08
-20 0.71
-21 -0.15
-22 -0.11
-23 -0.15
-24 -0.11
-25 -0.01
-26 0.28
-27 -0.15
-29 -0.15
-3 -0.08
-30 -0.11
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.37
-4 -0.43
-42 0.15
-46 0.15
-47 0.15
-5 -0.57
-6 -0.57
-7 -0.57
-8 -0.28
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 cation
-1 9 donor
-5 1 8 14 17 18 rings
-5 2 16 21 23 24 rings
-5 3 25 27 29 30 rings
-6 8 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0044098C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.7964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.815
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18409167736114085196
-10721379 63 18113338618112744524
-11135609 187 18044387252130302356
-12166972 35 18336262340821429364
-12293681 160 18198635504306240464
-12788726 201 17988936565210743681
-13140716 1 18411991264683595090
-14068700 675 18270115700415635808
-14790565 3 18412269437036293465
-14931854 50 18265074534397720740
-15183329 4 17703799136964029757
-15439362 3 17969231212828970012
-1601671 61 18262513818560428213
-16090146 7 17988657284477420611
-19319366 153 18261386780112771075
-20554085 129 18127686253077141696
-20612939 158 18408324389046352917
-20642791 105 18049426059435660633
-20642791 239 18195822983400547457
-21279426 13 18411418423452132639
-22149856 69 18411429427817540251
-22393880 68 17985823968182877901
-23559900 14 18342172280388263770
-23569914 2 16520420116617603533
-25147074 1 18270133326371140488
-3004659 81 18409445869083824738
-335352 9 18342171155407337455
-350125 39 18335137544979696869
-3633792 109 18409173203728954540
-376196 1 16837679961373506368
-46194498 28 18040433261248058647
-5104073 3 18335412522019464683
-513532 50 17203039811266280232
-58260988 647 14708602868646270002
-59755656 215 18200029530294514879
-6086070 43 18059571464479997555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.51
-14.5
-3.51
-1.61
-20.55
-0.55
-0.03
--0.7
-5.31
--4.39
--0.08
--0.98
-0.81
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1259.701
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004419.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004419.sdf
deleted file mode 100644
index bfa3eba76dbf12086c582bfa4301def61d15aacf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004419.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-49830799
-  -OEChem-10062121553D
-
- 49 53  0     0  0  0  0  0  0999 V2000
-   -5.4123    1.4695   -1.1452 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0052    3.5082    2.5056 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4021   -5.2317    1.3855 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0214    0.9701   -0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9406    1.4032   -0.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2959    2.4795    0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7547   -0.6759   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2162    1.7244   -0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3411    0.0559   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8853   -1.3936   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7680    1.1949   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9658    2.1405    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5725    1.1360    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5164    0.6681   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8933    0.6283   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8993    1.7600   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2215   -2.2665   -2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5325   -1.9836   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8606    2.5995    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4058    2.0845    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4197   -0.6526   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0102    0.5787   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6927   -1.8324    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1698    2.7350   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4415    2.9520   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1141   -1.9316    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5638   -2.8816   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4065   -3.0798    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8561   -4.0299   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2774   -4.1290    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4086    0.0676   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8352    0.4503   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8051   -1.4610   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3717   -0.0233   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7332   -1.8826   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8775   -3.2950   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3010   -2.2951   -2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2379   -3.0304   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2249   -1.4432    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6254   -1.9467   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2574    2.4374    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3926    3.4769   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6329    1.1452   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8777    2.3070    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8616    3.9152   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2094   -1.1297    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0066   -2.8199   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0431   -3.1580    2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7544   -4.8466   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 43  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 21  2  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830799
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-10
-13
-19
-17
-15
-2
-5
-14
-18
-6
-4
-16
-3
-11
-8
-9
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.16
-11 -0.15
-12 0.23
-13 0.05
-14 -0.15
-15 -0.2
-16 0.27
-19 0.19
-2 -0.19
-20 -0.15
-21 0.17
-22 0.24
-23 0.05
-24 -0.18
-25 -0.05
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.19
-30 0.19
-34 0.15
-4 0.05
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.33
-6 -0.57
-7 -0.57
-8 -0.88
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 8 donor
-3 10 17 18 hydrophobe
-3 5 7 22 cation
-4 4 6 8 16 cation
-5 1 5 22 24 25 rings
-5 4 6 11 12 16 rings
-5 5 7 15 21 22 rings
-6 11 12 13 14 19 20 rings
-6 23 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B8F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.0322
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.032
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18195808470811646280
-1100329 8 18337946771303368322
-11370993 70 18334856116947037252
-11582403 64 16549960712410649425
-12035759 4 17837496245859890557
-12156800 1 14061764472697720550
-12553582 1 17915484738872856940
-12788726 201 17390243855070163815
-13140716 1 18267598921961614897
-133893 2 16816331362387016695
-13402501 40 18125728039124242494
-13617811 41 18041562555060273605
-140371 6 18272096040764014960
-14114211 68 17683559189059034887
-14251757 17 18342741805983477485
-14289585 56 13721439905921516247
-14931854 50 18123200008515296302
-14955137 171 17042611912921225025
-21033648 29 18339348777916002505
-23419403 2 16959333914074066369
-23559900 14 18343582941280449292
-3298306 158 18263642858077555031
-508706 21 18194970870821580646
-513532 50 17485334847762942917
-5265222 85 18261401065622085124
-57527295 17 18059849554564023941
-6669772 16 18410567370933814831
-81228 2 17760365887755848683
-9709674 26 18341335612099847348
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.78
-8.3
-5.75
-1.88
-2.94
-5.89
-0.02
--6.04
--5.29
--1.25
-2.88
--1.19
-0.33
-1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1293.98
-
-> <PUBCHEM_SHAPE_VOLUME>
-318.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004438.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004438.sdf
deleted file mode 100644
index 529ff6bb2240c20a3d2781bf94dd3206c9e03ed8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004438.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-49830384
-  -OEChem-10052120443D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -8.6530    1.6150    0.6428 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6005   -0.1395   -0.2241 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5422    1.2714   -1.4958 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0662   -1.3733    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2889    0.8152    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4771   -0.1355   -1.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2110   -0.3939   -1.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5589    0.3905    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4160   -0.1438    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3050    0.2519    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8653    0.3968    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0914   -0.0072   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4739   -0.1440   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9064    0.3768    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0840   -0.0174    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3049    1.6533    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0409   -0.7202    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0960    0.6757    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2891    0.2416    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9204    1.7928    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6563   -0.5808    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8169   -0.2557    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2263   -0.1562   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9866    0.4820   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2873   -0.1836    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8871   -1.6318    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2965   -1.5324    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1269   -2.2701    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5417   -0.5168   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1356   -0.3935   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4774    0.6330   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3211    0.5790    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9333    2.5342    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4630   -1.7064    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7480    0.3419    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4973    2.7778   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0879   -1.4924    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6222    1.7611   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0549   -0.3240   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4774   -0.0435   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9360    1.5553   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5895    1.3937   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0299   -2.2723    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2520   -2.0485    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1827   -3.3416    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1111   -0.7177   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2053   -0.4905   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 29  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 41  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830384
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-16
-23
-15
-12
-33
-17
-30
-36
-3
-28
-6
-13
-21
-34
-14
-5
-8
-37
-31
-25
-19
-27
-18
-10
-4
-32
-11
-35
-20
-7
-22
-29
-9
-26
-24
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.34
-12 0.1
-13 0.31
-14 -0.15
-15 0.31
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.12
-23 -0.14
-24 -0.15
-25 0.69
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.34
-30 0.16
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.37
-39 0.4
-4 -0.57
-40 0.4
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.55
-6 -0.9
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 14 15 19 rings
-6 11 16 17 18 20 21 rings
-6 22 23 24 26 27 28 rings
-6 7 9 13 15 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-02F859F000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.6125
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.911
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 17313100860655294347
-106641 1 11671779356494103518
-10666366 153 18272652333369713132
-10674148 151 18187642530963446968
-11181472 205 17386000611796381948
-11315181 36 17846781832695607179
-11638347 137 16200435771197377790
-11719270 70 18344145899238294790
-12089408 11 17675923209420936450
-12741549 16 17775279453528664104
-12758862 56 18411414050848092497
-13617811 41 18334863801677511164
-13885169 127 18273497854112520145
-14117953 113 18413389843078201293
-14150022 121 9799425412228703179
-14251764 18 17530681017573419243
-14251764 46 18411136935110173211
-14294032 229 18042405729506790325
-14428016 248 16443350866284133837
-15065858 18 17917988386488292850
-15183329 4 18334579044670436001
-15301273 46 18060136539830261664
-15328684 2 17605259705938835377
-15419008 47 18060695087474763320
-15419008 91 18271506676724650689
-15439362 3 16952831711725146412
-15510794 2 17775284984697155231
-1577012 14 17385438843038179339
-15849732 13 17989487437203931804
-15980000 95 17385443223926486589
-16087824 20 18261670369263450221
-16120349 18 15841545297841115736
-18335252 98 10809338927834786025
-21150785 3 16660642964657939086
-21267235 1 18411421734412787121
-21360443 120 17167858656525003451
-21772524 286 16806715176326970933
-21792934 111 18272362093114052408
-22224240 67 10807935959719488620
-232437 2 18333731330212268539
-23516275 137 16951130543375789075
-23576562 1 17460326665963299702
-249057 3 18410854391377643861
-3004659 81 18187366566799255916
-3092352 35 16660363692836181547
-335352 9 18333447660369859623
-4017518 198 17917434236902737518
-4073 2 17749954487619687003
-4325135 7 17675924291652390318
-44389302 135 18188477001278622362
-4625314 4 18341612654522628076
-5219985 9 17676485051299585316
-5283156 175 17748825203320520138
-58902169 19 17022908998999960710
-59520757 100 18336549434191551958
-6081469 158 17275103920938193616
-6126387 218 16415483732053176449
-9663363 56 18342172272488977584
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.37
-34.15
-1.43
-1.23
-24.39
-0.1
--0.15
-2.78
--5.33
-2.65
-0.07
--2.61
-0
-1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1303.531
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004447.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004447.sdf
deleted file mode 100644
index b8cfbb71a3dea72298c1148b28f6dd17cdf4b093..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004447.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-3155438
-  -OEChem-10052120443D
-
- 40 42  0     1  0  0  0  0  0999 V2000
-    1.2225    2.4005   -1.6461 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9783   -2.7382    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3285   -2.1135    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3342   -2.9182    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2790   -2.6305    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0251    0.4211   -1.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8276    0.0150   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8918   -0.9757   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5185   -1.0298   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5734   -0.1548   -0.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2223    0.7586   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2072    1.1158    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2072   -0.5467   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2523   -2.2431    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4154    1.0990    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9378   -0.8138   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0805   -2.0106    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7532    2.3293   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0705    1.0330    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0912   -0.1316   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6045    3.4980    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2191    2.2018    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1184    3.4343    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4455    0.0179   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9865    1.3645   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4281    1.4534   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8356    0.0455   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3918    1.8167    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0542    1.7186   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4889    0.6672    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8297    0.2356   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0489   -1.3278   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7772   -0.9901   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2822   -2.4083    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2976    0.1084    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8682    4.4574   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5859    2.1520    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1495   -2.2119    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2821   -3.5203    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0053    4.3440    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 20  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3155438
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.19
-10 0.46
-14 0.35
-15 -0.14
-16 -0.07
-17 0.18
-18 0.19
-19 -0.15
-2 -0.14
-20 0.49
-21 -0.15
-22 -0.15
-23 -0.15
-3 0.3
-34 0.27
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-40 0.15
-5 -0.9
-6 -0.56
-7 0.18
-8 -0.33
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 7 11 12 13 hydrophobe
-5 3 4 8 9 14 rings
-6 15 18 19 21 22 23 rings
-6 2 9 10 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-003025EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.0818
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.712
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17257676923599501521
-104564 63 17694491551590419529
-1100329 8 18196397933692826400
-11112241 14 15908264969270095528
-11640471 11 14027962036158457360
-12035759 4 18192729855707263750
-12788726 201 18057055609528795680
-13027679 85 18340782540534406729
-13132413 78 18270684164701337917
-13134695 92 18129639964230846813
-13140716 1 17543354207881896402
-14142880 1 17256223961911904570
-14617773 55 18054792784559960982
-14817 1 15657954201490039277
-15852999 172 17544146870071327005
-16945 1 18333733541381681311
-18981168 100 17901369414558707197
-19049666 15 17837499909098073257
-20510252 161 17979901731867180218
-20600515 1 18339344323896941536
-20691752 17 18267567040672753393
-20775438 99 17550629616499719599
-20905425 154 17547023278309807166
-22112679 90 17987512607278488323
-22182313 1 17756977184213661455
-229495 10 17026888105536128099
-2334 1 18335421274693490022
-23419403 2 17625211456921040920
-23558518 356 17908710523038048590
-23559900 14 18046618182201530239
-238 59 17769080590715183631
-2748010 2 17614279291994723447
-283562 15 17978778022193575250
-350125 39 18046639068427069135
-3524813 1 17976267051188842254
-394222 165 17531247189095347098
-5845 1 12939575168231767912
-6438718 38 17488193577868819865
-81228 2 18055643823729166498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.26
-4.87
-4.09
-1.62
-0.75
-1.76
-0
--2.3
-2.39
--1.14
--1.96
-0.15
-0.92
--0.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-968.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-240
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004513.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004513.sdf
deleted file mode 100644
index 0ba14dd5addd36ff0b62d23b8c07bdac9f47f116..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004513.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830578
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.3961    3.0141    1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0262    1.3889   -1.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2161    0.0303   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9264   -1.0406   -0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6479    1.3601    0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9433   -0.1714    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1380    1.1270    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4767    0.0427    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3797   -0.6897    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3078   -0.9551   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8025   -0.5335    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0962    0.1457   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0083    1.8590    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2803    1.3268    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4252    1.8608    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6293   -0.3958   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9489   -2.1001   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4901    0.0847   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2504   -1.2371    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3237   -2.1516   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9041   -0.9618   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0999   -1.0505   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5254   -1.8030    1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3523   -1.6655    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2006    0.3318   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7082    2.1836   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5449   -1.7043   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5508   -1.9396   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1061    2.8755    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1097    1.9328    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3943    2.0366    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3598   -2.9812   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1238    0.9387   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6201   -1.3550    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7779   -3.0470   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5594   -0.8673   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1725   -1.0688   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8743   -2.3511    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3445   -2.1070    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7169    2.6321   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7530    1.5723   -3.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4499    2.9829   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830578
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-10
-8
-9
-2
-6
-3
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.1
-12 0.12
-13 -0.15
-14 -0.15
-15 0.54
-16 0.09
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.43
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.63
-26 0.28
-27 0.15
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-5 -0.55
-6 0.1
-7 0.09
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-6 10 12 17 18 20 22 rings
-6 11 16 19 21 23 24 rings
-6 6 7 8 9 13 14 rings
-7 4 5 6 7 10 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AB200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.689
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.684
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17830456442333477396
-10622 236 16843862356627024591
-10670039 82 16732978704524407974
-11049842 53 16808666813159034673
-12166972 35 18260559917994385342
-12236239 1 16917073290969824003
-12390115 104 17823126827798419573
-12403259 415 18333446573110332368
-12422481 6 16414655764588338399
-12553582 1 17988641874582498998
-12616971 3 17131835390895784276
-12633257 1 14549019883633725827
-13544653 18 18201447947733359376
-13617811 41 16950280754548909019
-13673619 4 18261125109783857939
-13782708 43 18260547848335242163
-14251757 17 18334289864132084282
-14294032 229 16733536110745994405
-14840074 17 17418098715128673294
-14910302 57 18187925140091390475
-15131766 46 17485638583888452585
-15183329 4 14996280293797417650
-15537594 2 17703796950566882006
-15961568 22 16952253363628251012
-17349148 13 17132114649785486390
-17357779 13 18340762659516207740
-17492 89 17983590611291948006
-1813 80 17703247147403066436
-19489759 90 17022624177990238906
-200 152 17846498114859750896
-20028762 73 17561086920903404254
-20645477 70 18341610464622245912
-20693207 138 18334300898087846235
-21033648 29 18335126618319313904
-21033650 10 17095807628969713704
-21267235 1 18058746740744473038
-22182313 1 18336534010303888168
-22393880 68 18187640280369142762
-2297311 6 17458349680206983643
-23402539 116 17988928812731035114
-23522609 53 17556620717988653928
-23557571 272 17967245429729508693
-23559900 14 18041282161671392539
-314194 84 17988927760543467654
-34797466 226 17459195251291866773
-351380 3 17489311880084088750
-3882209 13 17256509835036340550
-46194498 28 18042127707862574988
-5281201 14 18333449867403087020
-5283173 99 17895192164902362884
-5924683 9 13110668459365360205
-6034566 193 8645612216380985130
-6608658 132 15791721967620543967
-7808743 9 17023734594835476901
-7970288 3 18131356293039540070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.5
-13.25
-2.44
-2.02
-7.4
-0.82
--1.03
--6.59
--3.64
-0.2
-0.11
--2.6
-0.99
-4.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1132.449
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004515.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004515.sdf
deleted file mode 100644
index b494a05aa31c0a7213e5447d59642569aa62d2b6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004515.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-49830811
-  -OEChem-10052120443D
-
- 27 30  0     0  0  0  0  0  0999 V2000
-    3.3428   -1.3181   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4730    0.1189    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9248   -1.3237    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5264    1.8407   -0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8036    0.9808   -0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4083    0.5411    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0243    0.6542   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8905   -0.4103    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4874   -0.4691   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1236   -0.3986   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1328    0.3514    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2442   -0.1713   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0678    1.3794    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4500    1.2876    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7678   -1.7573    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5990   -0.9397   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0365   -2.2952    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8666    1.9292   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6397   -1.0515   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5108    2.1095    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9621    1.9315    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8595   -2.2870    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9269   -1.4396    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2803   -0.6096   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0316   -1.8182   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3854   -3.2814    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2369    2.8929   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830811
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.36
-10 -0.15
-11 0.08
-12 0.11
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.56
-17 -0.3
-18 0.47
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-23 0.27
-26 0.15
-27 0.15
-3 0.03
-4 -0.62
-5 -0.57
-7 0.31
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-3 3 5 12 cation
-3 4 5 18 cation
-5 1 2 9 11 16 rings
-5 3 8 12 15 17 rings
-6 4 5 7 8 12 18 rings
-6 6 9 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B9B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.9239
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18341043094609692344
-10616163 171 18334296465550072178
-11543360 7 17968672583206212812
-11578080 2 14619361045547019075
-11615757 297 16702019807266110872
-11796584 16 18189332373594808226
-12236239 1 16587740919419038925
-12500047 106 18262230019678947117
-13134695 92 17203601571793355104
-13296908 3 18342458161837298650
-13544592 145 18340489941550123589
-13760787 19 18041279872881059050
-14115302 16 18334585607043075132
-14386348 63 18272371966562889574
-15219456 202 18272083933028790688
-15309172 13 17131835382210963046
-15375358 24 18272365352381754102
-15653759 3 18411136948063679416
-16752209 62 17895180126467741147
-16945 1 18187639202759580193
-17804303 29 18410014346886898865
-17834074 16 18412262839491428622
-17870717 6 18338812112713377374
-19049666 15 18270680861623099779
-19141452 34 18200599223963645607
-19862831 5 16298384686257338522
-200 152 17131825465516526693
-20279233 1 18343019986551493006
-20645477 70 17560516210175251990
-20871999 31 18259991469818284068
-21065201 7 18260823783135735746
-22094290 60 18259706700496162108
-221490 88 18340491157500621864
-22943178 12 18341886420165158264
-23175994 123 17775570822954411328
-23402539 116 18187356627759376780
-23557571 272 18335135431766545072
-23559900 14 18339078182175036366
-26918003 58 18272647914233052130
-2748010 2 18341886432997280021
-4214541 1 18408041788651203588
-474 4 14978519985257710002
-4921388 177 17241058668333342411
-5104073 3 18413106165089288336
-573450 72 17895463752943369114
-6049 1 18341611550721704248
-7364860 26 18121222240463502308
-77492 1 16515680035314894969
-81228 2 18260548965680373009
-8809292 202 18411139121290705499
-9709674 26 18412542145362052751
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-343.75
-8.26
-2.02
-0.96
-3.63
-0.17
--0.06
-2.13
-0.53
--1.7
--0.11
-0.41
--0.07
-1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-790.405
-
-> <PUBCHEM_SHAPE_VOLUME>
-175.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004544.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004544.sdf
deleted file mode 100644
index c8c5e73bccd824e8d13ac595906202f260fbf5c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004544.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-49830882
-  -OEChem-10052120443D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -5.3014   -1.2269    0.1699 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9073   -0.5252    1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7781    0.4412   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0497    2.4107   -0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9379   -0.7380   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4014   -2.6752    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8592   -0.4057    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5495   -0.1751   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7391    0.7549   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8554   -0.3311   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1300    0.5090    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5962   -0.8155    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4419   -1.2827   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8680   -0.8082   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3361   -1.6406   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7039   -1.8824   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2729    2.0793    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0137    1.5949    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6766   -0.9337    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9788   -0.4863    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3761   -0.2442   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4761    0.0657   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1653    3.1462    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5330    2.9044    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6987    0.2008   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0450    0.0636    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3283   -1.9676    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2486   -1.8604   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9237    0.7655   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6960   -2.5126   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0349   -2.9162   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0917    1.4959    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3015   -1.3644    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7420   -0.1492   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8120    4.1741    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2273    3.7366    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0942    0.6363   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8694   -0.6586    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3523    0.9561    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1514    3.3770   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9205   -0.7904   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 41  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 25  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830882
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-4
-12
-6
-16
-8
-20
-17
-21
-3
-7
-14
-15
-9
-2
-18
-13
-5
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.49
-10 0.1
-12 -0.01
-13 0.51
-14 -0.14
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.08
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.56
-29 0.4
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.53
-40 0.45
-41 0.5
-5 -0.68
-6 -0.65
-7 -0.65
-8 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 8 donor
-4 1 5 6 7 anion
-5 2 3 20 22 26 rings
-6 14 19 20 21 22 25 rings
-6 9 10 11 12 15 16 rings
-6 9 11 17 18 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.4569
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.219
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18201991167245307178
-10319926 262 18269542850789918722
-10411042 1 18267022950643726523
-10595046 47 18333732416764965922
-10670039 82 18336279946567590262
-11315181 36 18040436607011737790
-12107183 9 17613147478318581650
-12166972 35 17603587465053824908
-12236239 1 17821727226203934002
-12390115 104 18058180431477715185
-12596602 18 17749105582811551866
-12616971 3 17313397681719173220
-12730499 353 17060341812807387790
-12788726 201 18335417954820557171
-12838862 33 18338793413454691169
-13073987 5 18338234869367302938
-13402501 40 18131627894302350016
-13533116 47 17822004303566956130
-13782708 43 17632027338439771294
-13914758 101 16081359722607955717
-14341114 328 18187086114262028232
-14790565 3 17405156127963071841
-15419008 47 17918274264355472728
-1577012 14 18041003908521553596
-16087824 20 18339360753160276413
-18336668 15 18186805794162490037
-19377110 9 18259990344621261850
-20511986 3 17967520264749920868
-21033648 29 17346585353624014162
-21033650 10 18193585305997766380
-21065198 48 18187362087369931994
-21236236 1 18341332206597093037
-21267235 1 18410582811414979871
-21792934 111 18411134762722203393
-23557571 272 18201170874960996820
-23559900 14 18338792442100849321
-283562 15 18340487773388289059
-335352 9 18410571804568782871
-34797466 226 17845946212206007644
-350125 39 18411984675855765273
-3633792 109 17313370189770914567
-4015057 19 14274032085983557839
-469060 322 18340222824728367697
-5104073 3 18269559329877787570
-57527295 17 17969761070370851623
-67856867 119 18187369882377138252
-7226269 152 18260546736597744571
-9849439 229 17692254036765264457
-9981440 41 18334582295697526531
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.72
-16.86
-2.59
-1.09
-17
-1.72
--0.09
--3.53
-2.51
--4.82
-0.15
-1.36
--0.12
--0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1102.924
-
-> <PUBCHEM_SHAPE_VOLUME>
-269.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004615.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004615.sdf
deleted file mode 100644
index 21e9bd39da6caec46e8c68809a59b1ba24555272..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004615.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-11299662
-  -OEChem-10052120443D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-    2.7799    2.1168    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9798   -2.4622   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4073    0.0916    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2322    1.2656    0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0089   -2.2328   -0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3924   -1.1352   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1413   -0.5330    0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4464   -0.9734   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7161   -0.4607    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5228    0.9217    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7925    0.0622    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9307   -1.2208    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4763    1.2589    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8655    1.2243    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7437   -1.1296   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5189    0.0111   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4565    3.1953   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9950    2.2201    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6275   -3.0195   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9930   -2.4702   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4385    2.1405    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2046   -2.1007   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6009   -0.0397   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2165    3.9802   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4739    3.6662   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5008    2.6233   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1985    0.4705    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0231   -1.0341    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11299662
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-20
-32
-29
-8
-14
-23
-10
-18
-28
-17
-7
-22
-11
-30
-6
-34
-21
-25
-2
-35
-12
-31
-3
-19
-26
-33
-16
-9
-13
-4
-15
-5
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.28
-10 0.34
-11 0.29
-12 0.72
-13 -0.15
-14 -0.15
-15 0.16
-16 -0.15
-17 0.23
-18 0.15
-19 0.4
-2 -0.57
-20 0.4
-21 0.15
-22 0.15
-23 0.15
-27 0.37
-28 0.37
-3 0.59
-4 -0.71
-5 -0.88
-6 -0.62
-7 -0.8
-8 -0.07
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 17 hydrophobe
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-5 3 4 8 9 10 rings
-6 6 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00AC6B4E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.4832
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410006629036708081
-10967382 1 18339922713783005464
-11471102 20 18411695448362436270
-12173636 292 17545601613949241148
-13140716 1 18412830170464531585
-13380535 76 18192708067127096336
-14325111 11 18412543240895139913
-14415576 193 18411420630732941869
-15196674 1 18412543241264223091
-15442244 35 18341051796297667737
-15536298 74 18343300392139505640
-16945 1 18267863870015024457
-17134986 127 18046917249359491260
-17492 89 18411980295253322127
-18186145 218 18409164407129185605
-19422 9 18272090509050715785
-19591789 44 16751852152543883787
-200 152 17917135131959773925
-20645477 70 18412541016154997143
-20671657 1 18339364183583378148
-21267235 1 18341338829399948075
-21501502 16 18341613750161340177
-21524375 3 17972312095311607032
-221490 88 18409455816328562603
-2255824 54 18335140899354501066
-22854114 111 18410294739289394229
-22959321 4 18410856568604231611
-2334 1 18340768251257392641
-23366157 5 18186518834712397728
-23402539 116 18269547252904523886
-23463225 33 18412825759322030607
-23557571 272 13614244754758830259
-23558518 356 18118117202372849890
-23559900 14 18413101758104591344
-2748010 2 18410854382244455269
-3071541 12 18410296951572182508
-3071541 158 18336827502968156668
-3071541 37 18336550533454357004
-335352 9 18196372511833785101
-350125 39 18411141324862649049
-4409770 3 17178829342748909332
-474 4 18042685181453183476
-5104073 3 18412265051911205515
-57096353 35 18128249185338315229
-58051976 378 18268991058354280637
-7364860 26 18413107294755551952
-77779 3 18411982464332209977
-84936 182 18201438150618312008
-8809292 202 18334861606437760179
-9709674 26 18410858780423374379
-9981440 41 17904477755479496568
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-322.93
-7.72
-2.73
-0.69
-4.58
-0.71
-0.04
-0.45
-0.08
--2.84
-0.48
--0.18
-0.24
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-682.931
-
-> <PUBCHEM_SHAPE_VOLUME>
-184.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004631.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004631.sdf
deleted file mode 100644
index d0cad0e9df81b9c9df081799750ab38b7850563b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004631.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-25165086
-  -OEChem-10052120443D
-
- 43 47  0     0  0  0  0  0  0999 V2000
-   -1.8713   -1.4633   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5702   -2.1340   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2618   -2.0104   -1.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5105    0.3685   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4425    1.7095   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5653    3.1785   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6922   -0.0548    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2255   -0.6336    2.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2544   -0.4754    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7675   -0.8929    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2448   -1.2533   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2302   -1.4129    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6323   -0.9037   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9227   -0.1077   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0043    0.4466   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5896   -1.9129   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3659    0.7667   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2983   -0.2581   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9489   -1.6102   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4628    0.6539    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0222    0.3381   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1363    1.9482   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1025    1.8610    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6620    1.5453   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2021    2.3067   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8293    1.0110    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6003   -1.6492    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7198    0.0400    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7551    0.3046    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8369   -1.3814    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2262   -1.6289    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7889   -2.2308   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2640    1.2360   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2912   -2.9598   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6937   -2.3926   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3921    0.3194    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6158   -0.2452   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4215   -0.0613    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5228    2.4540    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7413    1.8917   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7004    3.2464   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5650    3.3197   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1189    4.0287   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  3  2  0  0  0  0
-  3 11  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 42  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25165086
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-22
-7
-15
-11
-17
-4
-10
-12
-9
-19
-18
-26
-2
-24
-20
-13
-23
-21
-14
-5
-3
-16
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 0.31
-10 -0.24
-11 0.17
-12 0.4
-13 0.05
-14 -0.14
-15 -0.15
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.42
-20 -0.15
-21 -0.15
-22 0.37
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.1
-27 0.1
-28 0.1
-29 0.1
-3 -0.23
-30 0.1
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-5 -0.71
-6 -0.88
-7 -0.01
-8 -0.2
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 donor
-1 6 donor
-3 5 6 22 cation
-5 1 2 3 10 11 rings
-5 4 5 17 18 22 rings
-6 13 15 16 17 18 19 rings
-6 14 20 21 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017FFD1E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.1192
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.614
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12293681 160 17132117930908814627
-12788726 201 16988294057827346537
-13103583 49 12396588382296569101
-131258 38 13270347410890205385
-13149001 5 16342837984624294671
-13583140 156 18262532475444662402
-13690498 29 17129569404826707719
-14251764 38 17969511574428319397
-14713325 29 18339646767051995731
-14739800 52 17532076216810770497
-15209294 21 16950279594553902003
-15238133 3 17530974579147400404
-16752209 62 16773804662343971826
-17349148 13 16988851561835965030
-17357779 13 14908185265273024122
-17959699 21 18342458166337942376
-18222031 100 13901898999248769146
-20511986 3 18130211727842261842
-20715895 44 18198906916074141457
-20832881 197 17605832508958228722
-21304303 64 18201449077463395689
-21475661 188 17894911832165764197
-23402539 116 16128662941965285266
-23559900 14 17775289318414466390
-244849 19 17824286858834586578
-2838139 119 18409161087183087885
-314194 84 7997676593774085141
-392239 28 16950866781440616601
-394222 165 18341331076673398947
-5104073 3 18259702298170787938
-57724786 102 18198630943140090167
-6913067 236 13470405531321956822
-999808 66 12613292245880901200
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.6
-12.27
-2.57
-1.81
-0.04
-1.26
--1.34
-9.09
-2
--0.82
-0.62
-1.56
--0.62
-0.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1081.664
-
-> <PUBCHEM_SHAPE_VOLUME>
-260
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004637.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004637.sdf
deleted file mode 100644
index 62d7bca34f76fa561de34b96cfffb3237a99f445..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004637.sdf
+++ /dev/null
@@ -1,395 +0,0 @@
-49830645
-  -OEChem-10052120443D
-
- 71 74  0     0  0  0  0  0  0999 V2000
-    1.2265    4.5271   -1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0568   -3.3228   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0080   -0.2636    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2882   -0.6216   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7227   -1.1520    0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6982    3.8836   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5379   -1.5833    0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9633    3.1979    2.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4210   -2.7002   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1996   -1.9265   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3898   -3.3466   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6195   -3.8696    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7725   -1.8966   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8732   -2.3979   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1210   -1.2909    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7038    1.0619    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8661    1.8024   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5612    3.1266   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2368    1.6458    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6884    3.8996   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2898    3.1276    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0942    3.7104    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9317    2.9699    1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2639   -2.1443    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6369    4.6193   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3805    3.9729    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7860   -2.2180    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9604   -1.5335   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1260    3.7762   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1938   -2.2275   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8271   -3.5673    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9377   -0.1756   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2165   -3.5855    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0401   -4.2496    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3681   -1.5431   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1141    0.4886   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3270   -0.1938   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3002   -3.9221   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5367   -4.0266   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2956   -2.5747   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5289   -4.4426    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6934   -3.4806    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7739   -4.5664    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9279   -1.4509    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7665   -1.0831   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6331   -2.5393   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5235   -3.4036   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4031   -0.2217    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4537    1.3588   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8883    1.0824    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2862    2.7877    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7085    2.2211    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8741    4.7449    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3477    3.4250    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1272    5.5038   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4761    4.9716   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4007    4.3377    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0015    4.8575    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5452   -0.5693    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2911    3.4433   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6529    2.8834   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8136    4.3521   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -3.0231    0.4078   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1536   -4.1383    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0735   -5.2976    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3274   -2.0565   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -2.0770    3.7949    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0825    1.5384   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2424    0.3237   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
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- 36 70  1  0  0  0  0
- 37 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830645
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-78
-76
-58
-44
-47
-59
-69
-10
-77
-49
-52
-56
-11
-16
-72
-61
-62
-63
-21
-42
-54
-40
-73
-27
-36
-71
-45
-14
-68
-48
-29
-38
-26
-17
-34
-57
-31
-66
-51
-60
-70
-55
-74
-13
-25
-53
-18
-28
-75
-30
-4
-23
-19
-24
-7
-12
-39
-46
-9
-33
-65
-50
-64
-67
-20
-43
-15
-3
-41
-35
-5
-8
-37
-22
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 0.09
-19 -0.15
-2 -0.57
-20 0.54
-21 0.3
-22 -0.15
-23 -0.15
-24 0.69
-25 0.3
-26 0.27
-27 0.12
-3 0.59
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.71
-47 0.15
-48 0.37
-49 0.15
-5 -0.49
-50 0.15
-53 0.15
-54 0.15
-59 0.37
-6 -0.66
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.36
-69 0.36
-7 -0.55
-70 0.15
-71 0.15
-8 -0.99
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 7 donor
-1 8 cation
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 3 4 10 14 15 rings
-6 16 17 18 19 22 23 rings
-6 27 28 30 31 33 34 rings
-6 28 30 32 35 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AF500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.0163
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.972
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 18198073481970257187
-10864689 126 18190164695427984533
-11093857 5 18121200014065891336
-11093857 51 17326332624366312237
-11513181 2 18128536157493538919
-12925494 130 18409725184820678641
-12978246 48 17687743157541847049
-13692115 27 18343026545632010810
-14068700 675 18201155464486534753
-14114211 80 16534573262112515033
-150020 26 17979348987119901801
-15320467 1 17831581251518216213
-15400415 2 17184754031692387013
-16067689 391 17195435292622939766
-16993438 75 17828491271250879913
-19311894 1 17838057009548572266
-21049683 271 18268159819901993270
-21133410 127 17608925731652048317
-22223350 30 17981028723223295826
-23559900 14 18411415146276574051
-3103668 31 18117841001831886693
-3298306 158 17837494416462226817
-4144715 1 18263084490923310803
-42626532 9 17896613949380914539
-4408954 87 16193432771134201746
-4435113 14 17557151606037370038
-46939830 39 17894919498703351093
-9961470 85 18413383246879606737
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-719.82
-13.91
-8.38
-1.67
-1.66
-5.81
--0.01
--18.86
-2.46
--0.31
-0.66
--0.25
-2.39
-3.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.056
-
-> <PUBCHEM_SHAPE_VOLUME>
-396.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004647.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004647.sdf
deleted file mode 100644
index d9b3d4fadca222a06cef63ec1af3ce2216aff8d4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004647.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-9977114
-  -OEChem-10052120443D
-
- 40 42  0     1  0  0  0  0  0999 V2000
-   -1.9041   -2.8614    0.0178 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.5126   -1.6529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7316   -0.4355   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8836    1.6223    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5710    0.1250   -0.2545 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -5.8745    0.8822    1.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4312    1.0300   -0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7611    1.9708   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8538    0.1780    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.6847    0.6995   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4482    0.3453    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3150    0.1492   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2104   -0.0756   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7261   -1.3659   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1813    0.7572    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6485   -1.5390    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4784   -0.4198    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9099    0.8557   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9559   -0.5684    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2002   -2.9245    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7694    0.6798    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1187    1.8431   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2302    0.7047    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0878   -0.8955    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6592    1.7969   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4660    0.3621   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2840    1.3575    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2683   -0.3719    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4077   -0.8615   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8363    0.7925   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6343    1.8698    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9399    1.1905    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4523   -0.2915    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2344    1.2955   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4829   -3.7436    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8535   -3.1548   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7568   -3.0135    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3570    2.8923   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6250    2.8005   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7118   -0.4559   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9977114
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-2
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-11 0.37
-12 0.37
-13 0.41
-14 0.11
-15 0.27
-16 -0.14
-17 0.09
-18 0.41
-19 0.47
-2 -0.57
-20 0.14
-21 0.03
-22 -0.05
-23 0.71
-3 -0.65
-31 0.36
-38 0.4
-39 0.15
-4 -0.57
-40 0.5
-5 -0.84
-6 -0.9
-7 -0.62
-8 -0.6
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 8 donor
-3 3 4 23 anion
-3 7 8 18 cation
-5 5 9 10 11 12 rings
-6 7 13 14 16 17 18 rings
-6 8 17 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00983D1A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.4347
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.062
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17895192246781366336
-10493431 412 18410293627230481211
-10906281 52 18201172021633238724
-10967382 1 18409444761478218998
-11578080 2 17416108719425827394
-11796584 16 15195566810153350020
-12107183 9 17477774485973394529
-12236239 1 17846778507626145525
-12403259 415 18114178588771231917
-12644460 14 18260825956067713707
-12788726 201 17346044368022685561
-12838862 33 18338498812240194320
-13140716 1 18336827622920948120
-13533116 47 17917148299565067034
-13583140 156 16371268009501732503
-13631057 29 18199459052081068863
-14790565 3 18410862023060509212
-15081414 286 18410576163090728380
-15099037 51 18410009957614925908
-15196674 1 18337952415449012142
-15475509 35 16371278910303089986
-1601671 61 18334572464975736692
-19141452 34 18409729603419029134
-21033648 144 18268415992308855508
-21033648 29 18114726192775538125
-21033650 10 16557374616021028888
-21236236 1 18339359790159050847
-21267235 1 18336266726853723506
-21421861 104 17895741921238776682
-22182313 1 17896311424615569663
-22224240 67 18333733525035391979
-23402539 116 17775282781157314685
-23536379 177 16559034878336078316
-23559900 14 18343020030482204768
-293599 30 18410292532039941142
-335352 9 18410576193545499894
-34934 24 18409441514504074706
-350125 39 18192997251475462883
-3545911 37 18409449197651694178
-404807 14 15188859583065733542
-42630746 31 18413110532717690615
-4325135 7 18341893026790269119
-4340502 62 18408888433863247207
-474 4 18412546522229029081
-5104073 3 18191296273086296904
-5385378 56 18409450245719108562
-542803 24 17704070698491491805
-59755656 215 18337113375669319933
-59755656 520 18413668028769703359
-8272917 22 18341334400840221287
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.74
-13.72
-2.38
-0.88
-6.74
-1.87
--0.13
--7.14
-1.93
--1.06
-0.12
-0.99
--0.12
--0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-942.312
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004692.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004692.sdf
deleted file mode 100644
index aa4efc45ed5c43995249ee83d872f58fafc854f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004692.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-5031818
-  -OEChem-10062121553D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    7.0746   -1.6034    0.0330 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6286   -0.3357    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1755    1.3537   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2456   -1.1510   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5397   -2.2933   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2532   -1.9618   -0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2780    0.0183    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2485   -0.6742   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7873   -1.7229    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1759   -3.5038    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4625   -0.0721   -0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4336   -0.0583   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8852    1.3119   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1711   -0.5970   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6515   -1.1456    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1156    1.9768   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0905    1.9720    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0763    0.1035   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5513    3.3019   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5262    3.2970    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5433   -2.1984    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7565    3.9620    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8562   -0.4322    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4581   -0.8974   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2935    0.8439    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7176    0.8839    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2703   -0.3777    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9599    1.4764   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9151    1.4681    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7307    3.8197   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6861    3.8111    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0958    4.9937    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2165   -1.6894   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2070   -3.8075    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8612   -4.2529    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2957   -1.9925   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6610    1.7221   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3067    1.7918    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3192   -0.6383    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  2  0  0  0  0
-  6 14  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 21  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 24  2  3  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 36  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 38  1  0  0  0  0
- 27 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5031818
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-21
-7
-4
-13
-15
-3
-6
-17
-5
-18
-14
-19
-11
-8
-10
-9
-2
-16
-20
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 -0.88
-11 -0.51
-12 -0.2
-13 0.05
-14 0.14
-15 0.21
-16 -0.15
-17 -0.15
-18 0.72
-19 -0.15
-2 0.24
-20 -0.15
-21 0.37
-22 -0.15
-23 -0.05
-24 0.47
-25 -0.15
-26 -0.15
-27 -0.11
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.4
-35 0.4
-36 0.06
-37 0.15
-38 0.15
-39 0.15
-4 0.65
-5 -0.42
-6 -0.23
-7 -0.41
-8 -0.37
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 11 acceptor
-1 3 acceptor
-1 8 donor
-3 4 7 15 cation
-3 9 10 21 cation
-5 1 23 25 26 27 rings
-5 2 7 9 15 21 rings
-5 4 5 6 12 14 rings
-6 13 16 17 19 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-004CC78A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.91
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.819
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194402191292336098
-100830 39 18410573942998707464
-10319688 45 18198617920367537935
-10411042 1 18194402423684735271
-10595046 47 18335139800507537546
-11101153 10 18335987579422610212
-11315181 36 18333453149280093476
-11524674 6 16630527366695728006
-11578080 2 13537185538609260121
-12390115 104 18269000795403784616
-12788726 201 18333724711229991491
-13073987 5 18409727327793399810
-13383668 251 16986566884474819714
-13631057 29 18410289224588270603
-14068700 675 18334857276635692989
-14118638 360 18334574621413562962
-14347332 77 18410575128098412644
-14713325 29 18341334388065855225
-15131766 46 15408333433781995312
-15419008 47 17846493751653455648
-16087824 20 18337390432465262421
-17844677 252 18411142442276527152
-18608769 82 18341611546811832770
-19427546 20 18335419045536593045
-21236236 1 18411418376012170532
-21267235 1 18335705005044976435
-21315763 28 18409166607107190650
-21315764 268 18412541046710599272
-21792961 116 18113613496241585375
-23081809 10 17603590687033501286
-23559900 14 18340198712781999952
-249057 25 17967260801960624716
-283562 15 18408885114391786203
-335352 9 18410569613919443943
-34797466 226 17703517679626078732
-350125 39 18411982459631515568
-4197921 191 18261115197400336540
-4409770 3 18336538344859027461
-497634 4 18260544507351157372
-5080951 261 16558162987596816302
-5104073 3 18339633448748372922
-5969126 39 18342729741604914309
-6327066 14 18045777884213522917
-9996256 80 18409730647644688610
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-507.91
-18.62
-3.82
-0.82
-45.27
-1.97
-0
--5.32
-0.26
--7.74
-0.02
--0.53
-0.62
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1107.788
-
-> <PUBCHEM_SHAPE_VOLUME>
-277
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004716.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004716.sdf
deleted file mode 100644
index 0af86b14c3efcfa49d59ac5285c9ca210e6732a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004716.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-49830364
-  -OEChem-10062121553D
-
- 73 76  0     0  0  0  0  0  0999 V2000
-   -1.9669    0.7831    2.0509 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0386    1.0770    1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4292   -1.2350    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8636   -1.3782    0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7929    0.3040   -0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5217    1.7147   -2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8251    1.6247   -2.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9312    0.9952    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1308    0.3532    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4618   -1.2490   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6970   -1.6041   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0421   -2.4681    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1860    0.1456   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6435    1.2325   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3173    0.9954    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9496    1.1455    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.1687   -1.6738   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6518   -3.8050    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7562    0.9950    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0546    1.3413   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4655    1.5229   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2648    0.7413    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4101    1.2472    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8356    0.7591   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4345   -0.1859    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4696    2.1758    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7642    1.6220   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4841    0.8249   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5394    0.9947    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8260   -0.1861    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8612    2.1757    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7973   -0.0862    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2987   -0.4069   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1981   -1.7673   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3498   -2.5151   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5510    0.2056    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6022   -1.9027   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7028   -0.5423   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2428   -3.9706   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1497   -1.9981   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8150   -1.3911    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6006   -0.7470   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4064   -2.4788   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4169   -2.2784    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0625   -2.5055    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4505    0.9081    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7519    0.3520   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.4623   -0.8441    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.7786   -1.6041   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.4365   -2.6173   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7191   -4.5732    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6216   -3.8374    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3240   -4.1319   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5238    0.0569   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2207    0.5311    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5593    1.5489    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8921   -1.1141    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9561    3.1052    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5479    1.8019   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3868    0.5053   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2762   -1.1393    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4042    3.1032    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6687    1.4984   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8976    1.8361   -3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3802    1.8930    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2868    1.3372    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2612   -2.3037   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6435    1.2650    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.5081   -2.4736   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6779   -0.0655   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1633   -4.3565   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4323   -4.1570   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0469   -4.5355    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 32  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 63  1  0  0  0  0
-  7 64  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 66  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 27  2  0  0  0  0
- 22 55  1  0  0  0  0
- 23 28  2  3  0  0  0
- 23 56  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 58  1  0  0  0  0
- 27 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 62  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 36  2  0  0  0  0
- 34 35  2  0  0  0  0
- 34 67  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 39  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
- 39 72  1  0  0  0  0
- 39 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830364
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-38
-58
-37
-47
-40
-39
-16
-48
-68
-9
-22
-65
-13
-70
-55
-33
-26
-62
-30
-66
-54
-51
-17
-35
-60
-42
-52
-18
-69
-10
-25
-31
-45
-59
-43
-32
-15
-46
-71
-7
-67
-2
-44
-56
-57
-53
-11
-64
-29
-28
-12
-36
-24
-21
-19
-23
-49
-61
-14
-8
-63
-72
-5
-34
-41
-27
-1
-3
-6
-20
-50
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.08
-10 0.27
-11 0.27
-12 0.27
-13 0.3
-15 -0.05
-16 0.04
-19 0.05
-2 -0.57
-20 0.03
-21 0.41
-22 -0.11
-23 -0.18
-24 0.62
-25 -0.15
-26 -0.15
-27 0.16
-28 -0.14
-29 0.12
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.69
-33 0.12
-34 -0.15
-35 -0.14
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.14
-4 -0.81
-5 -0.73
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.4
-65 0.37
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.9
-70 0.15
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 21 cation
-5 1 14 15 16 22 rings
-6 19 25 26 29 30 31 rings
-6 33 34 35 36 37 38 rings
-6 6 14 16 20 21 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859DC00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.3396
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.011
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18114183000072513672
-10429389 143 8142086464167487409
-10533779 47 14692578689504818460
-11463208 3 18413390925394888855
-11607047 74 17898575530044542333
-12013929 94 18410573976566797811
-12498461 61 17632291312094617975
-12559415 141 18131638876814139358
-13008946 119 12247679362104677245
-13553643 46 12031785855749455771
-14202775 3 18412829083637916823
-14395042 24 13398633870025973955
-15065858 18 18412257333175011521
-15247644 1 18411982455289504278
-20105231 36 18411138030321539427
-21362267 313 9799421001565698500
-21792961 116 17704065167486809513
-232437 2 18202562865493390856
-23576562 1 15141256494051180007
-306946 40 9799694801177076183
-335352 9 16226045600543294561
-44389302 135 16988843886856398383
-4516262 110 12324241655339703496
-5028188 123 18041277682601251893
-54039377 194 17988639679790998168
-636775 8 18260546737035172021
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-764.83
-54.39
-3.07
-1.52
-27.84
-3.28
--0.12
-63.8
--5.34
-0.12
--0.13
-1.63
--0.68
-3.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1625.113
-
-> <PUBCHEM_SHAPE_VOLUME>
-428.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004771.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004771.sdf
deleted file mode 100644
index ad1b101571bd31c7c219bd8df946b5bd1f20f3a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004771.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-49830540
-  -OEChem-10052120443D
-
- 41 45  0     0  0  0  0  0  0999 V2000
-    7.1405   -1.7934    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5944    0.8194    1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9748   -1.9997    1.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2657    1.0627    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5600   -0.3792   -0.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0072   -0.2958    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1779    0.6553   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6948   -1.3364    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3490   -0.3716   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7839    0.7597   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9734   -1.4626    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7237    1.5274   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9129    0.4762   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0790    1.4383   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8208    0.0353   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4021    1.5843    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9061    0.9605    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5242    0.1357   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0571    1.6848    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4354    0.4680    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5493    0.1179    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9128   -0.6141   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9193    0.1131    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6841   -1.4263   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6743   -0.7020   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0714   -1.4573   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3997   -0.9096    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9653   -2.0688    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1265   -2.7773    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1068    2.2915   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9567    0.4053   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4786    2.1277   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1024   -0.6126   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1403    2.1552    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2334   -0.4467   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2258    2.3313    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4126    1.6939    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3757    0.7008    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2276   -2.0156   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7530   -0.7499   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6898   -2.0798   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830540
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-13
-6
-17
-10
-5
-8
-12
-4
-15
-16
-3
-2
-14
-7
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-11 0.54
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.28
-20 0.56
-21 0.14
-22 0.23
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-29 0.37
-3 -0.73
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.15
-39 0.15
-4 -0.58
-40 0.15
-41 0.15
-5 -0.57
-6 -0.14
-8 0.44
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 4 donor
-3 4 5 20 cation
-5 2 5 20 21 22 rings
-5 3 6 8 9 11 rings
-6 10 15 16 17 18 19 rings
-6 21 22 23 24 25 26 rings
-6 6 7 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.2731
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.879
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15985096431650598170
-10299344 5 18410014338566022191
-10622 236 17972022653101926386
-106641 1 17632569462507678226
-11443803 9 18058739143380337564
-11524674 6 15410898479352866613
-11646440 116 15985109630327906379
-11719270 70 17775569723674925095
-11963148 33 17846778507500286783
-12082328 90 17894914036601799021
-12166972 35 18410293640242509869
-12236239 1 18411704266389373712
-125118 31 9655310232694782543
-12516196 113 16702025283513158209
-13533116 47 18333732407990298152
-13668630 136 18335138670008297382
-13782708 43 18201152256773698911
-13862211 1 18202282506844069825
-14068700 675 18130790070784970593
-14251752 14 18410290286257731925
-14251764 18 18343582962190296095
-14347332 77 18411417285270319129
-15119646 104 18410858728814967659
-15183329 4 17022899025953504009
-15198563 99 16660916678486290229
-15348495 7 14764337284603614783
-15352257 5 18041286560346112867
-15419008 47 15936406754048231461
-15419008 91 16845281705905902673
-15483637 11 17533794950832363594
-17134984 74 17603584140638718994
-17857418 61 18341894091140077779
-18222031 100 17846787320719994368
-20028762 73 17346317128511018903
-20157964 124 17676492774188457172
-21130935 74 14189587329828356485
-21150785 3 18341619256251800988
-21267235 1 17632023048246930797
-22061861 79 17385723595164386387
-221357 26 17095520690873594436
-2215653 11 16805325483210914962
-22224240 67 13901906709379885965
-22956985 138 17699020478883568294
-23035841 295 18131072645436065791
-23081809 10 18410018732117482761
-23198884 109 17603304856738542853
-23522609 53 18125471728583303593
-23559900 14 17896043298577075697
-23569914 152 15942550666200948303
-29717793 49 18186523189624743068
-3004659 81 17988649635356424277
-312425 54 14405187287526504887
-3383291 50 16988841731347454727
-3411729 13 17273683455432646752
-3472631 163 11386665000664615242
-34797466 226 16443350905165815893
-3633792 109 17821445733630733241
-397830 11 14189281716676434415
-4073 2 18123184868591917081
-4098825 35 17894627007852911077
-439807 62 18408885140293133731
-44249763 50 15357980147921425025
-465052 167 18202284723026141164
-5104073 3 17346037904772138123
-5283156 175 18409731746976968281
-559249 180 18060136540726975823
-59682541 52 17167859747177183114
-6700243 42 17701007403305125964
-86090 222 15338021748329858796
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-21.87
-1.73
-1.41
-19.31
-0.27
--0.21
-10.34
--3.22
--1.68
-0.28
--0.76
--0.14
--3.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1156.816
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004871.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004871.sdf
deleted file mode 100644
index bcdc14bb431a5f5633d882a16ea5b0cc6b657ff4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004871.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-49830878
-  -OEChem-10062121553D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    5.8011   -0.2586   -0.6855 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0140    0.7371   -1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6097    1.2820    0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1489    2.6176    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8121   -3.7721    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9857    0.8936    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5380    0.4579    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5356    1.3050    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8609    1.0383   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6306   -0.9834    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1485    2.5688    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8942    0.9015   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2866    0.5376   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4860   -1.7192    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8659   -1.6405   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2184    0.1610   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8900    1.2503    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5381   -0.2310   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2097    0.8584    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5843   -3.0987    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9474   -3.0235   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5338    0.1178   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0143   -0.1359    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3777    1.5253    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4081    0.4958   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8874    2.0880   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7978    3.4236    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7831    1.0903    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2939   -0.5299   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3018   -1.2424    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9884   -1.1013   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4651   -0.1050   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6544    1.8260    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7917   -0.8037   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9852    1.1293    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4790   -3.7182    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1306   -3.5832   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9166    0.4104   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5 20  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830878
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-7
-9
-3
-4
-8
-11
-6
-10
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.19
-10 0.05
-11 0.04
-12 0.05
-13 0.28
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.68
-20 0.16
-21 0.16
-22 0.19
-27 0.15
-3 0.05
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.4
-4 -0.57
-5 -0.62
-6 0.26
-7 -0.2
-8 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 2 donor
-1 5 acceptor
-3 3 4 11 cation
-5 3 4 7 8 11 rings
-6 12 16 17 18 19 22 rings
-6 5 10 14 15 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BDE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.0651
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17917723392039835060
-10693767 8 18058998489894014687
-10906281 52 18129964358784604244
-11578080 2 16340598386786207363
-116883 192 17909263929563439375
-12011746 2 18342181046700968508
-12035758 1 18269290095700029123
-12293681 25 17844557489674740726
-12363563 72 17978234082398213666
-12553582 1 17691706888296471062
-12715332 25 18272094954326133955
-12969540 114 18335972117291879149
-13052359 8 18262240022921932923
-13083527 12 17901647286263740787
-13140716 1 18197512915913875080
-13149001 5 18268145538423954213
-13257819 101 16660914496759070959
-133893 2 17536321327566716409
-14115302 16 18261683652942707716
-15163728 17 16879649063397802717
-15849732 13 17675927599156977676
-16752209 62 18188770690081538171
-200 152 15626224598183439964
-20028762 73 18057896921240978487
-20197701 30 18335134280836284791
-20567600 347 18334859364433007483
-20602899 9 16630530643370451118
-20645476 183 17603595148428401280
-21344244 181 18060144240992168719
-22713019 99 18272653432939285037
-23402539 116 18202001001724012621
-23559900 14 18342180007756972856
-23728640 28 18410018719512208002
-266924 87 18121497960268380453
-283562 15 18270685242633043913
-3060560 45 18335408076654336125
-3178227 256 18336557088065048617
-3383291 50 18268149760762493370
-3759504 43 17894914057253943211
-43471831 8 18193280689046317905
-59755656 215 18341612564797839765
-59755656 520 18260823800083990295
-6138700 20 18339645521136764718
-69090 78 18130788949365397980
-7495541 125 13038605415277989285
-81228 2 18267870664642731104
-9709674 26 18200030801825828112
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-424.66
-9.03
-3.35
-1.28
-0.73
-3.19
--0.04
--3.88
--3.74
-1.91
-0.81
-0.07
-0.45
-0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-923.711
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004872.sdf
deleted file mode 100644
index d9a142faac95d1f503ddcbeeb96222b9db64f512..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004872.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-49830826
-  -OEChem-10062121553D
-
- 44 46  0     1  0  0  0  0  0999 V2000
-    4.8643   -2.7702   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0191    2.3213    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4936    1.2807   -0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6108    0.4064    0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2631   -1.2546   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8753    1.6967   -0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.7925    0.7147   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2670    1.9326   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9075   -0.5912   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5226    1.1157    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6436    1.6241    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7145    1.1069    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7526   -1.4961   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3675    0.2108    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4826   -1.0952    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3047    0.8147   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4269    0.9030    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3199    0.1144    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6074    0.3185   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7296    0.4069    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6711   -0.4000    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9461   -1.6305   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7459   -3.6436    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2728   -2.0100   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8673   -0.0760    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9504    2.6661   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1772    0.6176   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1509    1.0302   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6333    2.7069   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3093    2.2606   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3398   -0.9183   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4434    2.1292    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9354    0.5239    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1566   -1.7460    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7969    0.9882   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9832    1.1194    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0538    0.1082   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2677    0.2501    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1842   -2.2732   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7827   -3.2938    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4114   -3.8081    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7118   -4.6140   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5854   -2.9613   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6422    0.5511    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 21  2  0  0  0  0
-  4 25  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830826
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-75
-25
-70
-15
-87
-38
-82
-92
-34
-48
-72
-9
-4
-32
-85
-78
-41
-81
-83
-77
-44
-40
-45
-86
-22
-76
-12
-61
-51
-68
-93
-16
-60
-50
-46
-13
-35
-91
-54
-19
-52
-69
-84
-56
-21
-66
-65
-6
-14
-58
-79
-73
-62
-3
-71
-37
-11
-88
-23
-24
-74
-26
-28
-33
-29
-27
-57
-18
-49
-67
-30
-20
-80
-42
-55
-64
-53
-43
-31
-36
-89
-2
-5
-8
-47
-17
-63
-59
-90
-39
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-10 -0.15
-11 0.54
-12 0.09
-13 0.08
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.31
-22 -0.15
-23 0.28
-24 0.16
-25 0.47
-27 0.37
-3 -0.73
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-43 0.15
-44 0.15
-5 -0.62
-6 0.44
-7 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-3 4 5 25 cation
-6 12 16 17 18 19 20 rings
-6 4 5 21 22 24 25 rings
-6 7 9 10 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BAA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.3926
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16343701066580929449
-10165383 225 13614527394284036032
-10638233 991 9223236239106636871
-10670039 82 13190606218447466246
-10906281 52 12396569695262966821
-12166972 35 18408042892695071572
-12596602 18 17489588978056530514
-12633257 1 15482373314552155442
-13073987 5 18201719548201078705
-13533116 47 18412265051552645072
-1361 2 18335421253261053538
-1361 4 18263365952983457539
-13782708 43 18261111911444302387
-14211702 104 18337961194141288331
-14251740 57 18342460305733218590
-14251751 18 18342453759896714437
-14347332 77 18113612370522226285
-14429115 67 18343023259706865148
-14528608 73 8214144053435752809
-14565420 104 11959721656283090174
-146900 427 11312064235482438140
-14848178 5 18409446990218040578
-15119646 104 18411140242551619175
-15142526 21 11023527100350802684
-15183329 4 16660360376894562177
-15188451 53 18341608196636666994
-15419008 42 18056196861394331493
-15475509 35 18201432644422310899
-15475509 8 17022903420206396605
-15510800 12 18113907048249686234
-17492 89 18339922598557379648
-1768 124 18342452660122011774
-17857418 61 18343021129450572103
-1979834 28 16773805783250971006
-20028762 73 18342739564317563070
-20567600 234 13470685962473954017
-20645477 70 17894914044659256644
-21130935 74 18343302578652698243
-21344244 181 17749395896879022163
-21585483 132 18338498820946998575
-21641784 216 14779534674440983447
-21781051 124 15575010476475656785
-22061861 79 17458062694449374975
-22122407 14 9583244975807406423
-221357 26 16298380275394913604
-2215653 11 16660363696782858673
-2303208 19 15792022216105507217
-23081809 10 18336837476293772069
-23522609 53 18120123725901492677
-23559900 14 16371293341003157708
-23569943 247 18261110717507257299
-270888 7 9078816490763285406
-2838139 119 9943530686801737891
-29717793 49 17821726160904540141
-3004659 81 18334863835325008436
-3411729 13 17130136740395717512
-3472631 163 7925623419341790722
-34797466 226 16443348740697516821
-3680242 22 18343872116774741119
-3886686 26 16836869148872600110
-393628 194 9725620685682560938
-394071 54 14261350301424851458
-4058900 60 12541237937514020793
-46194498 28 17458063794035038508
-4756326 101 14419290749959609830
-5104073 3 17704073958350616696
-5718773 13 18189610554373898498
-59682541 52 16153416247030247835
-6025842 7 17968666037818952996
-633830 44 8574711278463207760
-7970288 3 18266740191023784814
-8988823 20 18271241724687288736
-9658208 31 13696156266236412249
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-18.71
-2.7
-1.45
-16.45
-2.15
--0.22
-13.78
-1.69
--4.49
--0.51
--1.17
--0.72
--1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1056.245
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004887.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004887.sdf
deleted file mode 100644
index 005ecc1a73a9a3b910ae8e26c1db28c5473f0885..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004887.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-49830633
-  -OEChem-10062121553D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -1.6562    0.3769    0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2175   -1.3160   -0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9970    0.2578    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9605    2.3509    0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4644   -0.1387   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4896   -0.9826   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3986    0.9219    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8905   -0.0371   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9186    0.9930    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6728   -1.7437   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5098    1.1302   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6624   -1.1042    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8439   -1.0973   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9011    1.2303   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0536   -1.0043    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6729    0.1630    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2334    1.9793    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6248   -2.8157   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9399    1.9761   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2015   -2.0223    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7700   -1.6581   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3838    2.1378   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6548   -1.8349    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7562    0.2405    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8513    2.8319    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1309    2.9278    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  2  0  0  0  0
-  3  9  2  0  0  0  0
-  3 13  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830633
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.29
-10 -0.11
-11 -0.15
-12 -0.15
-13 0.02
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.62
-4 -0.85
-5 0.17
-6 0.14
-7 -0.3
-8 0.05
-9 0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 donor
-4 1 3 4 9 cation
-5 1 2 5 6 7 rings
-6 1 3 6 9 10 13 rings
-6 8 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AE900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.5639
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.491
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18114176419834151621
-10062212 137 18412255129888235619
-10608611 8 18342172288993710888
-10616163 171 18339926016719033278
-12107183 9 17832138321292008210
-12173636 292 18413101762484019765
-12236239 1 18260265257172689330
-12251169 10 18408322172595301862
-12670546 56 18410848880438769872
-13167823 11 18408321086169360874
-13675066 3 18060132124899442722
-13760787 19 18408887347510814918
-14144814 61 18409729564764225866
-14325111 11 18410293605518046996
-15196674 1 18410011039508821396
-15442244 35 18264487295866007050
-15536298 74 18411136944306736766
-15669948 3 18272082846381121831
-17492 89 18410293596950172898
-17804303 29 18272370910058840225
-18186145 218 17676482852518577978
-18522853 276 18411980282088059368
-19050596 39 18408322198491751762
-19422 9 18334857220985721042
-200 152 18411132575760780231
-20279233 1 16415480454360068342
-20510252 161 18201443562424154697
-20645477 70 18334290955476302910
-21267235 1 18409175419604881882
-2255824 54 17894351094874497282
-2306618 200 18059864952258643977
-23402539 116 18343575257725797183
-23402655 69 18335420158259955948
-23463225 33 18408884018858348046
-23557571 272 18060148630158210988
-23559900 14 18057889044054270774
-3545911 37 18410294709482878180
-42 15 18333731316852456874
-4214541 1 18410292488874152724
-474 4 17460038590112627708
-4990 188 18201731634945359766
-5104073 3 18409446986228840872
-57096353 35 18336265764126714102
-573450 72 18409439267808735922
-633830 44 16950567657825737400
-69090 78 18411415120158032286
-77779 3 18409450288916324198
-9709674 26 18411143541065975222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-309.35
-8.85
-1.77
-0.67
-2.89
-0.35
-0
-0.21
-0.09
--1.02
-0.05
-0.16
-0
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-692.622
-
-> <PUBCHEM_SHAPE_VOLUME>
-160.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004892.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004892.sdf
deleted file mode 100644
index 27df64b8d01687f6752d0d937a0a41be5381e300..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004892.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-49830444
-  -OEChem-10062121553D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -5.3415    0.3864   -0.4588 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6532    0.8295   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6608    1.0566   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2848   -0.7464   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3217    0.2682    0.9240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7447    0.5017   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5945    2.5315    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2325   -0.4811    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4729    0.4050   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1869   -0.2892    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9289   -0.8722   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0995    0.6135    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7174   -1.7532   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0819   -1.9768   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9219    0.0799    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6396    1.1993    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9626   -1.3295    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7787    0.9357    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3300   -1.1451    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1462    1.1204    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4930   -1.3340   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7586    1.6079    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0593   -2.6104   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4601   -2.9624   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5415   -2.2898    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2219    1.7649   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9242   -1.9606    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5919    2.0825   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9530   -1.4732   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7052   -0.2837    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1852   -1.4110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5160   -1.7212   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8930   -1.8794   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4332    3.1035    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7322    3.0280    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  5  1  0  0  0  0
-  1 21  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830444
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-16
-19
-5
-21
-15
-17
-20
-9
-11
-13
-10
-7
-3
-6
-2
-12
-4
-14
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.33
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.2
-16 0.37
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.11
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.27
-3 -0.65
-30 0.42
-34 0.4
-35 0.4
-4 0.3
-5 -0.76
-6 -0.71
-7 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 donor
-3 6 7 16 cation
-5 4 6 9 11 16 rings
-6 10 15 17 18 19 20 rings
-6 8 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A2C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.0119
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.78
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18260268581197873227
-10366900 7 18273498974565916504
-10595046 47 18201719548617218569
-10693767 8 17773889597616393926
-10912923 1 17775008951243399355
-11089746 13 18333446539103892026
-11471102 20 18342181055464794346
-12107183 9 17337607651999167715
-12236239 1 16988566775370845578
-12403259 415 18113896031663599309
-12730499 353 18408327670159131418
-12969540 114 18260255348678142375
-13533116 47 17458898241671927770
-14251718 22 18413387657383127751
-14528608 73 18343865536799927828
-15142383 8 8574445213412371527
-15196674 1 18410861000989648594
-15238133 3 14562532838589283711
-15375358 24 18259707804323966882
-15537594 2 15554726673181646407
-16079462 125 18040710372765044205
-17834072 33 18202562890920309775
-1813 80 13686299079925790786
-18222031 100 14836399229448506651
-19489759 90 16515685542085278761
-200 152 17775003475202151771
-20157964 124 18412265021202965695
-20645477 56 18040437693933882299
-20645477 70 18271811164288724094
-21033648 29 17967524675565705125
-221357 26 18271811185895286184
-23402539 116 18407758144900605359
-23402655 69 18341892961674487575
-23557571 272 17386007230493855788
-23559900 14 18411135874432885384
-2916195 48 18113333116043321477
-29717793 49 17561089072744354606
-335352 9 18412832378958715742
-34797466 226 17703799132136273469
-34934 24 18334011704960095635
-3545911 37 18333455339170069594
-4072396 5 18335974303847055274
-4325135 7 18202001018982457613
-4340502 62 15936414416391212851
-495365 180 18272362092781190674
-5104073 3 18335991930044614066
-5283173 99 18259979345463477453
-542803 24 17275108314594590179
-59755656 215 18260270707708188878
-59755656 520 17385720309615288403
-6327066 14 18123751126636286548
-7495541 125 16917061179014310818
-9709674 26 18268723735453305994
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-404.36
-14.6
-1.82
-0.92
-7.23
-0.01
-0.05
-3.32
-3.29
--1.45
-0.07
-0.97
--0.07
-0.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-878.026
-
-> <PUBCHEM_SHAPE_VOLUME>
-223.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2004934.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2004934.sdf
deleted file mode 100644
index 1cef77bf3079eaf7d4b5cc787cb82b1cf53d8f6d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2004934.sdf
+++ /dev/null
@@ -1,393 +0,0 @@
-49830484
-  -OEChem-10062121553D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-   -2.4328    1.9168   -0.3416 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4989    1.2761    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7395   -2.8034    1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5353   -1.1769   -0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3076    1.3906   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9116   -1.6184   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.8620   -0.4537   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1214   -2.7068   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7539   -0.1217    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5253   -1.8060    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8456    0.2883   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8161   -1.2563    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6296    0.9520    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3895   -0.2015    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9929    0.0916    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9261   -2.0768    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7210    1.3622   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2795    0.6191   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2126   -1.5494    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6132    1.6940   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7259    0.3413    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6109   -0.1733   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1302    1.3800    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8789    0.3811   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4197    1.8649    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3654    2.3862    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1059   -2.0818    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2898   -0.4284   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4883   -3.5762   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1634   -3.0448   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8652   -2.3596   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7739   -0.6932    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1558    0.0483   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1576    0.7722   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8099   -3.1303    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7067    1.9400   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0639   -2.2055    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2649    2.5396   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3352   -0.9796   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4742    1.8074    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6062    0.0164   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7843    2.6734    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0436    2.1997    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8023    3.3180    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9874    2.5017    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 24  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830484
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-43
-22
-108
-63
-91
-20
-78
-90
-84
-107
-62
-111
-101
-25
-33
-112
-46
-92
-109
-94
-39
-36
-93
-65
-77
-30
-70
-106
-17
-64
-79
-47
-49
-12
-103
-61
-57
-98
-102
-10
-97
-41
-67
-28
-59
-74
-71
-89
-45
-68
-31
-76
-27
-55
-69
-100
-50
-105
-38
-5
-87
-99
-88
-73
-54
-75
-37
-53
-11
-52
-34
-48
-60
-56
-7
-40
-83
-95
-6
-58
-35
-8
-80
-18
-15
-72
-4
-32
-14
-24
-19
-86
-23
-29
-16
-26
-3
-81
-66
-42
-44
-96
-110
-21
-51
-82
-13
-2
-9
-85
-104
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-10 0.54
-11 -0.15
-12 0.09
-13 0.08
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.19
-19 -0.15
-2 -0.36
-20 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-26 0.28
-28 0.37
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.73
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 0.44
-7 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-6 12 14 15 16 18 19 rings
-6 5 21 22 23 24 25 rings
-6 7 9 11 13 17 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.1818
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17095532807197524677
-10319926 262 13695862598042233111
-10622 236 13324642124008982644
-10692045 39 14562525159040006752
-10906281 52 18269290001717059059
-117089 54 9222137844313685708
-12616971 3 16515686679872064118
-12633257 1 17168420580297231494
-12895836 83 17775281681661427023
-12895837 130 18129659845634583260
-13617811 41 18334008394036695645
-13673619 4 9583525317461304954
-13685833 64 8790886280979598614
-13955234 65 17896883140640440611
-14123256 34 9007064573573411456
-14211702 104 9942932579016769101
-14216079 64 9655576301523218465
-14251764 30 7925644301820982080
-14461889 52 18040726887194184683
-14528608 73 18060421304720421983
-14790565 3 18193566558560776577
-15183329 4 18408891741299723925
-15238133 3 18188213221392375668
-15348495 7 15068916298990582621
-1577012 14 17604151536320530268
-15840311 113 18192442870804951053
-18222031 100 12535342368285773195
-20511986 3 18408595951323272095
-20554085 129 18058998571719776954
-20715895 44 18334297582662899572
-21150785 3 16630522951500391053
-21298829 104 18411985758161390368
-21365058 113 13973676252767123835
-21585481 151 11746932070958239512
-21792934 111 17604142606904440157
-21859007 373 16806430414834582071
-23016692 55 10159701313369193528
-23516275 100 17702931669292932392
-23559900 14 18263097556340523118
-24771293 8 18410854377934333061
-24771750 20 17975427016164388221
-249057 25 17488188088642419506
-2748736 6 18334575762988621045
-2767999 5 18334011696443656685
-3004659 81 18129102217009017902
-312425 54 14562815499172361080
-3472631 163 18408610279012327246
-34797466 226 17060342933028778781
-3504750 166 11314309460745314915
-351380 3 10375871861593685076
-3680242 22 18040718039371150096
-4340502 62 16081376219973121675
-44249763 50 17703214235042134306
-445580 126 18259698986703321513
-465052 167 8070028870161240826
-5104073 3 18040440979452606443
-5372103 7 16342558722278253904
-543368 44 18343019983016206961
-59682541 52 17203340970605350310
-636775 72 18342173388331967456
-9962374 69 7853278801266354832
-9981440 41 18115029714009459178
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-506.09
-20.45
-2.67
-1.28
-2.95
-0.86
--0.24
--16.8
-0.47
--1.83
-0.42
--1.5
--0.17
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.565
-
-> <PUBCHEM_SHAPE_VOLUME>
-277
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005112.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005112.sdf
deleted file mode 100644
index f25ac0e2311be8f6a7df88febdc1dab24fdecef5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005112.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-4130632
-  -OEChem-10062121553D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -8.5873   -0.8360   -0.7825 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6137    2.4382   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1005    0.9735    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4266    0.3244    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5230    0.5129   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2853    0.4877   -1.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4628   -1.6511    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8502   -4.2185   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0512    0.6103   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2986   -1.0559    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9263   -0.8519   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7693    0.5990    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3837    1.2413   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3158    1.0794   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0161   -1.6364   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0376    1.4800   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3796   -0.6503    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9856    0.8506   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3275    0.8628    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4602   -1.4145   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5006    1.7869    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7247    0.2418    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7649   -0.7418    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5073    0.9675   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8785    1.6799    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5026    0.4367    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9245   -3.0612   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8571   -0.1013   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8316    0.3038    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0705   -0.3762    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0452    0.0292    2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1648   -0.3109    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1853    2.5541   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0143    0.6413   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8206   -1.2320   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1499   -1.2064    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4381   -2.5120   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0344    2.7638    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2569   -1.7075    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6123    0.0101   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4546    1.2621   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0919    1.7189   -3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4710    2.5842    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5742    0.3812    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8062   -0.1629   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0195    0.5598    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1202    0.0800    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1028   -0.5217    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 17  1  0  0  0  0
-  8 27  3  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 16  2  3  0  0  0
- 10 15  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 21  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 28  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 47  1  0  0  0  0
- 32 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4130632
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-7
-2
-3
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.11
-10 0.14
-11 -0.14
-12 -0.15
-13 0.56
-14 0.01
-15 0.11
-16 -0.15
-17 0.23
-18 -0.04
-19 0.62
-2 -0.57
-20 0.14
-21 -0.15
-22 0.12
-23 -0.15
-24 0.14
-25 -0.15
-26 -0.15
-27 0.49
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.11
-31 -0.15
-32 -0.15
-33 0.15
-34 0.4
-38 0.15
-39 0.15
-4 0.29
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.16
-6 -0.52
-7 -0.57
-8 -0.56
-9 0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-1 8 acceptor
-5 4 7 10 12 17 rings
-5 5 6 14 18 19 rings
-6 12 17 21 23 25 26 rings
-6 22 28 29 30 31 32 rings
-6 4 9 10 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-003F074800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.8635
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.961
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967811682934734856
-10162869 55 18340760542397589191
-11421498 54 17703512082597812442
-11719270 70 18409166614790030410
-12035758 1 18334004021959766408
-12202916 173 17749106703724670051
-12236239 1 17561084696019978249
-12596602 18 17632302242158346211
-12741549 16 18040990739546208901
-12857493 111 17385441029636002653
-13383668 1 17458892782716214611
-13402501 40 18041001734529630187
-13540713 4 17972030349334764806
-13782708 43 17677613064478010842
-13811026 1 18113614564754226283
-13914758 101 12324233949867238887
-14028597 1 17775291530000149826
-14251764 18 17846499253268904657
-14294032 229 15841547449804899085
-14341114 328 17775006778285190303
-14394314 77 17988652857167602737
-14849402 71 17988079014718409976
-14856354 85 16630522973518534069
-15188451 53 15213016051143510400
-15328829 1 17632570574630219637
-15510800 12 17604165804439869251
-15728490 51 18131348661604886823
-19303781 99 16879926390206947195
-19315958 150 18340212899892610227
-19319366 153 18131066022154000910
-19377110 9 18060139804126758707
-20105231 36 18341054022220063390
-21033648 29 18115845487502850836
-21267235 1 18411137997011502812
-21521721 280 18343300401267432848
-21623969 137 18335422352634777146
-21781051 124 18114477699575249730
-22149856 69 18263940868562427713
-22224240 67 18413387657008581546
-22956985 138 17535459332770357074
-23559900 14 15575008328802234149
-23576562 1 9438815297578086338
-3004659 81 13984664780443555941
-3178227 256 18409731776936393960
-335352 9 18412829089092842670
-350125 39 18338513157535899446
-3633792 109 18410851033251230253
-3663271 9 17846505799110372083
-4093350 32 16917074326505530406
-5104073 3 18189334559036492184
-5758199 1 18202565098797120850
-59755656 520 17988920097931240014
-6126387 218 18408039594951576417
-6703917 75 14404911327451280045
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-627.84
-21.45
-2.35
-1.71
-12.94
-2.32
--0.54
--0.02
-8.21
--3.51
--0.38
-3.25
--0.56
-0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1401.753
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005186.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005186.sdf
deleted file mode 100644
index 28b9c6d6ed4a1a689e65c13f93e80448af2b555e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005186.sdf
+++ /dev/null
@@ -1,512 +0,0 @@
-11950170
-  -OEChem-10062121553D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-    2.0871    3.3251    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7576    3.0354   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1847   -2.1428    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8383    0.1779    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5882    1.6247   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5758    0.7634   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9385   -4.1422    0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4941   -3.4576   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9815   -0.7354   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6801   -0.8596    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8952   -2.6973    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4030    0.5663   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3262   -2.8126   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3502    1.3730    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6383   -3.8023    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0409   -2.2455   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9840    0.4883   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4837    2.5112    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5468   -3.6963    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7285   -4.2705    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8422   -1.8345   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6995    0.7305   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0993    2.3674    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7403    3.4700    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5102   -2.6498   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0203    3.7686    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6256    0.1361    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1863   -0.6250   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1326   -1.6417   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5614   -0.3576   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5730    2.0176   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0822    2.0223   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1995    4.7219    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1810    4.8712    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8464   -2.6888    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4632    1.3980   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2116   -1.4808   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2751   -4.0423    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9946   -5.0434    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5357   -2.8509   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0594    1.7253   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2832    1.3811   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9283   -0.0182   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6959   -1.9742   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0908    3.9169    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5058    0.9532    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6971   -0.0550    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1653   -0.7570    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2519   -0.8059   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7339   -1.5630   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7251   -0.3630   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5045   -4.8326    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7999   -2.4881   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5671   -0.1982   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3203    1.3191    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1816    1.6750   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8484    5.5844    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6014    5.8457    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 32  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 21  2  0  0  0  0
- 11 16  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 22  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 29  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 30  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 33  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 34  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11950170
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-80
-86
-62
-125
-97
-69
-157
-113
-203
-52
-40
-8
-168
-197
-2
-89
-194
-66
-105
-3
-187
-35
-127
-20
-27
-48
-17
-150
-58
-117
-26
-87
-160
-165
-75
-176
-55
-23
-153
-46
-4
-83
-143
-61
-76
-101
-10
-81
-170
-39
-148
-114
-120
-29
-167
-11
-108
-181
-12
-73
-14
-152
-123
-146
-32
-182
-38
-41
-57
-130
-24
-208
-138
-7
-31
-50
-88
-141
-54
-118
-6
-142
-158
-28
-5
-109
-186
-79
-163
-178
-200
-16
-140
-13
-74
-84
-34
-36
-162
-100
-185
-175
-30
-43
-166
-56
-42
-111
-124
-145
-110
-49
-94
-190
-64
-202
-132
-95
-172
-91
-22
-155
-33
-161
-71
-90
-188
-53
-77
-44
-149
-15
-37
-192
-204
-174
-128
-144
-21
-63
-134
-191
-47
-9
-19
-169
-45
-147
-72
-103
-102
-122
-154
-195
-67
-189
-173
-68
-210
-93
-82
-164
-106
-129
-99
-205
-60
-209
-139
-65
-51
-206
-126
-171
-183
-78
-201
-115
-133
-98
-179
-121
-119
-151
-59
-198
-112
-177
-136
-70
-18
-180
-96
-25
-131
-137
-159
-107
-116
-184
-92
-207
-199
-104
-196
-85
-135
-193
-156
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-10 0.41
-11 0.1
-12 0.31
-14 0.62
-15 -0.15
-16 -0.15
-17 0.3
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 0.14
-26 -0.15
-29 -0.15
-3 -0.6
-30 -0.15
-31 0.34
-32 0.57
-33 -0.15
-34 -0.15
-35 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-5 -0.62
-52 0.27
-53 0.15
-54 0.15
-57 0.15
-58 0.15
-6 -0.73
-7 0.3
-8 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 6 donor
-1 7 donor
-1 8 acceptor
-3 17 27 28 hydrophobe
-3 3 4 10 cation
-3 4 5 14 cation
-5 7 8 13 15 25 rings
-6 11 13 15 16 19 20 rings
-6 18 23 24 26 33 34 rings
-6 4 5 9 10 12 14 rings
-6 9 12 21 22 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B6585A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.5271
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.316
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18339069481452399495
-10190206 1 18338535070923547012
-10653451 467 17827935232512294475
-11513181 2 17984989198039041334
-11578080 2 17533194416178238765
-12202916 173 18272085050105169654
-12440605 4 18269002982012124961
-13402501 40 18339080496597971572
-14681490 219 18413108329478472341
-14725015 67 18412536618403872272
-15160629 131 17988934318773874335
-15320467 1 18411139138903175736
-15351339 4 18336259038002219569
-15890870 6 18334575780622093022
-15927050 60 18124884447581920017
-15968369 153 18201707441326321150
-16719943 64 18192706971847333736
-17627616 140 18190181183337948042
-20028762 73 18343301479325323116
-20642791 35 18123194507026036521
-20764821 26 17976546009878953576
-21133410 127 14371715495477869006
-21133410 230 17608397922862618587
-21344244 246 18340196501522955391
-23559900 14 18197208377195380449
-3027735 51 18340210700051937224
-325973 47 18194410111438318100
-3298306 158 18337667645947497087
-3383291 50 18337951302430335146
-373842 8 18336821988657605154
-437795 96 17620470650919536600
-4403749 210 16615594070234890464
-463206 1 18340486793481514063
-5085150 59 18266727160028984608
-5265222 85 17974291220536825005
-532947 4 18410009970705757275
-59755656 215 18409729564722184110
-6138700 20 18411698815928201677
-6371009 1 18408882924116304762
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-658.08
-13.52
-7.45
-1.13
-3.35
-1.82
--0.02
--1.11
--6.42
-3.29
-2.92
-0.3
--0.71
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1455.505
-
-> <PUBCHEM_SHAPE_VOLUME>
-351.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005216.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005216.sdf
deleted file mode 100644
index 4fe2412b2b345e223a4aa588cfd21e771b419322..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005216.sdf
+++ /dev/null
@@ -1,411 +0,0 @@
-49830335
-  -OEChem-10062121553D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -3.0135    4.8923   -0.7716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.9420   -1.3049   -0.6843 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6708   -0.9258   -2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1283   -2.6969   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7634   -0.6448    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7640    1.8849    0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3255    0.9178    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1428    2.3242   -0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2975   -1.1835   -0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5375   -3.4058   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1351    0.6513   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3653    0.6137    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7774    1.4344    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9221    0.4003   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5839    0.8440    1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7205   -0.1744   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5506    2.0199    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3869   -0.4186   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9938    3.2904    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5921    1.1393   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3121    3.3831   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4448   -0.0086   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1683   -1.3743    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7621    0.0781   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3435   -2.0798   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0506   -2.1084    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1962   -3.4860    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4289   -4.0619    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8705    1.2439   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6460    0.0314    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5504    2.4710    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6412    1.4798    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1709   -0.2700   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6227    1.3533   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3233    1.5070    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8820   -0.1134    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9563   -1.2064    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8674   -0.2394   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7996   -0.8737    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3902    2.6482    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5440   -0.6085    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2487    0.6465   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2406   -0.7889   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3528    4.1618    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3796    0.9150   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2498   -1.4178   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0949   -1.6424    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3616   -4.0958    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5602   -5.1348    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830335
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-111
-51
-21
-70
-6
-57
-43
-87
-84
-64
-110
-26
-62
-24
-126
-132
-17
-11
-40
-103
-83
-59
-123
-114
-47
-112
-116
-38
-128
-8
-115
-75
-35
-18
-96
-106
-98
-7
-27
-125
-95
-131
-60
-33
-99
-73
-122
-56
-31
-36
-124
-76
-20
-91
-78
-44
-54
-49
-32
-129
-89
-58
-53
-4
-34
-130
-22
-15
-71
-63
-46
-127
-37
-9
-107
-90
-97
-105
-45
-118
-19
-80
-77
-102
-100
-55
-121
-67
-48
-82
-104
-109
-101
-92
-72
-86
-29
-41
-74
-93
-113
-5
-14
-94
-39
-16
-120
-68
-66
-13
-117
-50
-25
-108
-65
-69
-61
-30
-28
-85
-52
-3
-42
-81
-88
-79
-10
-23
-2
-12
-119
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 -0.57
-11 0.36
-12 0.37
-17 0.41
-18 0.11
-19 -0.15
-2 1.33
-20 0.67
-21 0.49
-22 -0.05
-24 -0.3
-25 0.11
-26 -0.15
-27 -0.15
-28 0.16
-3 -0.65
-39 0.42
-4 -0.65
-40 0.4
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.91
-6 -0.87
-7 -0.62
-8 -0.62
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-3 7 8 20 cation
-5 9 22 23 24 25 rings
-6 10 23 25 26 27 28 rings
-6 11 12 13 14 15 16 rings
-6 7 8 17 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02F859BF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.2396
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 18124874560703906933
-10940486 97 18260836947243056404
-11056379 131 18409162178152474321
-11186622 123 18334850607074325962
-117089 54 18193565690244945819
-11796584 16 18196371417134011034
-12553582 1 18263070167391254249
-12788726 201 18187917379227911953
-13402501 40 18272934929206411006
-1361 4 18412546475702456838
-13782708 43 17918274276918412950
-138480 1 16249117396184783137
-14251751 18 18413393133793549278
-14251757 5 18334294283932960891
-14444916 359 18124887763686562457
-14461889 52 18272359881553632306
-14866123 147 18341337713114380105
-14910302 57 18340759407919620000
-15230672 131 17975977562373434474
-15250474 111 18188199893703057978
-15361156 5 18202559600902112501
-15439362 3 17110154924694900397
-15927050 60 17981317890649943741
-17627616 140 18047474426560699866
-17909252 39 18123193660812484856
-19958102 18 18262512568444961478
-20505436 4 17533502218355862617
-20771845 38 17060052584550077943
-21033650 10 17967248684950761440
-21307412 95 18340479050251955423
-21623969 137 17346882243834585326
-22393880 68 18338792304725050048
-23379529 103 18339363092402897322
-23559900 14 18411974788956880096
-3004659 81 18041554840528693998
-4058900 60 17620476805175492513
-4280585 95 18335417997754431364
-4435113 14 17845670135824041806
-508706 21 18341335500336135438
-57307002 85 18201452354370279790
-58902169 19 17604161324825428502
-59755656 215 18410289190281734534
-59755656 520 18056203470974868929
-613672 6 18121758785184353963
-6823239 73 18342449379061682736
-7970288 3 18267303325244049023
-9709674 26 17542216205342334203
-9862886 166 18412546509713502694
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.32
-14.63
-5.26
-1.15
-23.82
-1.44
-0.11
--10.09
--4.17
--8.81
--0.32
-1.39
-0.15
-1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1148.298
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005375.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005375.sdf
deleted file mode 100644
index 45973aac2e642263ff22a174999f4dbde1c27d8d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005375.sdf
+++ /dev/null
@@ -1,506 +0,0 @@
-49830534
-  -OEChem-10062121553D
-
- 75 79  0     1  0  0  0  0  0999 V2000
-    6.5126   -1.8276   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5925    1.8755    0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4414    4.5026   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0486   -1.1556   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4725    0.2275   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8627    0.8994    0.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8376   -0.3152    0.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0237    2.9974    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6890    2.9154    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7919   -1.8577   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9839   -3.3511   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9505   -1.4476   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6300   -3.8242   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0310   -2.6013   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2623   -1.8832    0.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.0397    0.2316   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3520   -2.1166    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5120   -1.1661   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2487    0.9260   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1395   -0.9431    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7212   -1.0970   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0786   -2.2912    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0026   -2.1723   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3609   -3.3645    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9646   -3.5069   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6078   -2.8826    2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1733    2.3105    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6947    0.9876   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9202    2.2396    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6459    1.0711    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2743    1.5493    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6429    2.4652    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6864    3.2678   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0021    2.8098    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2309    0.7466    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9152    1.2045    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2084    4.5762   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2344   -1.7011    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7046   -3.5665   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2805   -3.9005    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4060   -0.5090   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5691   -1.3501   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0114   -4.1863   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7364   -4.6486   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2607   -2.7688   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9761   -2.3821   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3166   -2.8462   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4793   -2.6773    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3476   -1.1662    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8012   -0.2791    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7818   -1.3678   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6788   -0.1439   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1013   -2.6312    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5783   -2.1790    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9787   -1.8468   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5085   -2.3004   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4246   -4.3249    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2944   -3.1250    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3849   -4.2333   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9832   -3.9055   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5105   -2.2753    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5624   -3.1810    3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7132   -3.7943    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0530    2.9448    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9295    1.5888    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5593    1.6292   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5436    0.3251   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0414   -0.9221    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7874    3.9239    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8061    3.4438   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4028   -0.2238    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1433    0.5687    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3399    3.9727   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0925    4.2422   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0077    5.6192   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 30  2  0  0  0  0
-  3 33  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 68  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 29  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 69  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 26 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 27 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 30 31  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 35  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 36  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 70  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 71  1  0  0  0  0
- 36 72  1  0  0  0  0
- 37 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 37 75  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830534
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-185
-109
-24
-68
-165
-134
-45
-146
-43
-71
-65
-188
-4
-10
-136
-32
-172
-56
-178
-152
-132
-115
-23
-55
-131
-141
-97
-53
-184
-129
-42
-187
-2
-142
-160
-147
-113
-8
-148
-17
-90
-25
-87
-47
-48
-180
-149
-94
-34
-40
-119
-175
-13
-126
-59
-106
-163
-83
-157
-191
-135
-85
-144
-111
-186
-14
-108
-20
-44
-51
-158
-168
-121
-190
-79
-101
-61
-88
-18
-159
-139
-41
-19
-107
-176
-192
-81
-22
-30
-114
-35
-123
-72
-154
-50
-12
-76
-78
-173
-92
-130
-15
-182
-112
-82
-177
-170
-69
-46
-96
-39
-11
-29
-116
-122
-153
-5
-73
-120
-151
-104
-174
-179
-74
-164
-105
-99
-162
-80
-183
-7
-84
-193
-93
-161
-138
-67
-28
-167
-58
-75
-150
-124
-181
-3
-91
-127
-118
-145
-117
-38
-9
-156
-37
-125
-100
-70
-33
-166
-103
-6
-110
-64
-49
-66
-133
-89
-98
-102
-169
-16
-194
-52
-143
-137
-140
-95
-128
-27
-155
-171
-31
-57
-62
-63
-21
-54
-189
-36
-26
-60
-86
-77
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.37
-15 0.43
-16 0.41
-18 0.57
-19 0.12
-2 -0.57
-20 0.3
-27 0.16
-28 0.3
-29 0.72
-3 -0.36
-30 0.54
-31 0.09
-32 0.1
-33 0.08
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.28
-4 -0.84
-5 -0.48
-6 -0.62
-64 0.15
-68 0.37
-69 0.4
-7 -0.73
-70 0.15
-71 0.15
-72 0.15
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 26 hydrophobe
-1 3 acceptor
-1 7 donor
-1 9 donor
-4 6 8 9 29 cation
-5 10 11 12 13 14 rings
-6 20 21 22 23 24 25 rings
-6 31 32 33 34 35 36 rings
-6 4 5 15 16 18 19 rings
-6 6 8 16 19 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-122.6422
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.927
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17969490512135332930
-10675989 125 15895576733749806743
-10677394 325 17754464778637858828
-11136131 41 17976247255785062032
-117089 54 17831586736529927675
-11963148 33 18335135397586064154
-12422481 6 17632297882661065279
-131258 38 18187919531334048754
-1361 2 18194965364562769673
-1361 4 18411702054581384626
-15001296 14 18340199816704613370
-15264996 151 18188768487317229043
-15264996 55 17326892877038425115
-15274700 208 16628549453289578832
-15320467 1 18412266151217766567
-15361156 5 18115326500338772953
-15968369 153 18130497643292904026
-18681886 176 18267306427317563104
-20028762 73 18131353003331591470
-21197605 99 18271250541917348670
-23559900 14 17474952022323567838
-373842 8 18339924926055568995
-392239 28 18341902904814402383
-4280585 95 18337100195264001475
-439807 62 18334580148883232587
-484989 97 18342184341320620934
-50009960 94 18116129152559078418
-5309563 4 18411984663245293401
-6431902 208 18339363063145377643
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-713.95
-17.43
-6.04
-1.38
-7.99
-2.34
-0.03
--12.68
--1.63
-2.61
-1.42
-0.28
--0.61
--1.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1527.459
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005449.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005449.sdf
deleted file mode 100644
index d801fa7b35db67c5ed6bc8f8312303e7de7ea9ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005449.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-49830992
-  -OEChem-10052120443D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -1.1398   -3.8688    0.0244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.0737    0.0454   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5545    0.8575   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2385    0.4814   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8858   -0.1323    0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5911   -0.4926    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7914   -1.3612    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2306   -0.8238   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4936   -0.0313   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7691   -0.4160   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9504    0.6791   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0823    1.2175    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1023    0.3618   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0662    0.3165    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8290    1.7790   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4749   -0.0523   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5784   -1.7826   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2838    1.1028   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2476    1.0574    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4276    1.8141    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8564    1.4506    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7362   -2.2021    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2146   -1.4910    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2333   -1.4630   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2013    1.0512   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6653    0.0991   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6011    0.0183    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5915    2.8334   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2083    1.8154   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3751   -2.5151   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5859   -0.8636    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7575    1.4094   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6933    1.3287    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9969    1.4944   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9812    1.5158    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3744    2.9075    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7761    2.0277    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830992
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-70
-91
-46
-127
-109
-126
-57
-10
-67
-11
-90
-111
-84
-18
-73
-66
-69
-93
-72
-94
-105
-47
-118
-31
-14
-99
-32
-7
-85
-101
-56
-113
-28
-13
-104
-88
-9
-83
-125
-3
-58
-50
-87
-119
-48
-6
-36
-60
-82
-89
-8
-21
-25
-64
-34
-54
-121
-123
-80
-52
-53
-55
-107
-41
-112
-61
-106
-49
-24
-16
-98
-78
-108
-29
-40
-59
-30
-115
-5
-110
-79
-71
-96
-74
-43
-39
-12
-103
-27
-37
-38
-97
-51
-75
-15
-65
-76
-81
-114
-122
-22
-20
-17
-77
-95
-35
-45
-19
-102
-26
-4
-120
-44
-42
-100
-23
-116
-63
-68
-33
-117
-124
-86
-1
-62
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.41
-11 0.37
-12 -0.33
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.72
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.87
-20 0.18
-21 -0.15
-22 0.49
-25 0.4
-26 0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.58
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-37 0.15
-4 -0.62
-5 0.3
-6 -0.71
-7 -0.62
-8 0.51
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 2 donor
-1 3 donor
-1 5 donor
-1 7 acceptor
-4 3 4 7 16 cation
-5 5 6 11 12 15 rings
-6 4 7 10 16 17 22 rings
-6 9 13 14 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-39
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C5000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.6508
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040721355323441857
-10411042 1 17689999355524512263
-11823591 26 18335974307778070823
-12236239 1 17894347809029239626
-12596602 18 17167864175061846288
-12616971 3 17095514141818282406
-12760667 363 10087642606586615357
-13288520 33 9367347037783724219
-13533116 47 18130789997933764150
-13685833 64 8790877493371145941
-14123256 34 9511455649937829781
-14251752 14 12175630551010774235
-14251764 18 17894351098858163217
-14347332 77 10591776363334528178
-14556957 393 14476691861401268730
-15048467 5 18409730655459351548
-15183329 4 15195287512382218012
-15348495 7 14057015952344037316
-18006028 8 9151169848680066843
-18222031 100 9439400250897150326
-20281389 69 18260827072896470644
-20554085 129 18059560378853337714
-20621476 66 18410858771563920869
-20645477 56 18411136961233554242
-21150785 3 16343698842025396229
-21424621 283 18271530805871316937
-221357 26 16415761912510624048
-22224240 67 18335419054769748371
-2297311 6 8790892895134444874
-23035841 295 10087921878482765685
-23198884 109 15913332390206118257
-23559900 14 17846491586483301920
-249999 5 18263924332780693258
-2767999 5 18409445882095535044
-2916195 48 18272646852827679249
-293599 30 18411419505303667759
-3411729 13 18188489073260390211
-3472631 163 18336835285886597940
-351380 3 10159696880688994620
-465052 167 8286192868834821632
-5104073 3 18189904106834893627
-5486654 2 18413390925705501413
-5718773 13 8069442809300711657
-5758199 1 18342179938926304361
-59682541 35 18335993038810580523
-59682541 52 16917074309240830022
-59755656 520 18409161121321403559
-77188 2 17185313145680999479
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-424.73
-19.81
-2.56
-0.88
-1.13
-2.98
-0.01
--16.7
-0.25
-2.3
-0.02
--1.61
--0.2
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-905.599
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005475.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005475.sdf
deleted file mode 100644
index 855f9882c86c145fdece2af03fe7892e12670675..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005475.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-49830758
-  -OEChem-10062121553D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -0.3684    3.1714    0.4283 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3885    2.6543   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2250    0.4468   -1.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8203    1.6953    0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9798    2.7728    0.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4235   -0.2265   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8905   -1.5772    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9066   -0.3309   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7330   -2.1280    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7458   -0.8839    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2078   -2.2221    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5978    0.2777   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7202    1.6406   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2785    1.6462   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9208    0.9576    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6335    0.5800   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8600    2.2754    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2004    0.5597    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8884   -0.6810    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1966   -1.8891    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2473   -0.6767   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8640   -3.0931   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9146   -1.8805   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2230   -3.0887   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3336    0.4957    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8854   -2.3031   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8552   -1.4830    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2902    0.6562   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0223   -0.9815   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3626   -3.1187    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6220   -1.4793    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7516   -0.1630    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7850   -1.0030    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3356   -2.9799    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7906   -2.5557    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6290   -0.4330   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9932    1.2340   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6154   -0.3535   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3820   -0.4003   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7864    1.8052    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1406   -1.9244    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8115    0.2485   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3263   -4.0341   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9723   -1.8775   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7427   -4.0260   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830758
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-10
-56
-42
-5
-51
-38
-11
-55
-12
-32
-30
-16
-52
-53
-25
-43
-50
-8
-35
-17
-37
-57
-31
-41
-13
-33
-47
-4
-54
-48
-34
-14
-24
-2
-39
-3
-58
-23
-6
-49
-46
-19
-28
-22
-27
-7
-40
-15
-20
-36
-9
-21
-45
-44
-29
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-12 0.3
-13 0.71
-14 -0.05
-15 -0.01
-16 -0.15
-17 0.39
-18 -0.2
-19 0.05
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.73
-38 0.37
-39 0.15
-4 0.3
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 1 14 15 16 17 rings
-5 4 5 15 17 18 rings
-6 19 20 21 22 23 24 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.6641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.864
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319688 67 17202500909594087113
-10483366 6 18263910078780763549
-10571361 74 18334287631224838034
-10622 236 17896304827968439234
-10939801 23 18270398438365997678
-11796584 16 18340208471295920900
-11809386 21 18335141986170975201
-11963148 33 17837203045464602902
-12107183 9 18340780264940653785
-12144603 126 18335152980987157356
-12523318 42 18201153261046999192
-12596602 18 18273213067852901832
-12760667 363 18341613750478026879
-12839892 36 18272653407132668950
-13533116 47 18337953514533664400
-13540713 5 18266761192934022269
-14251751 18 18342736325621207722
-14347332 77 18408322198634261005
-14844126 61 18411422782949180259
-14866123 147 18341902875144724977
-15019793 15 17472705101272445947
-15183329 4 14490183895745355628
-15188451 53 18412820283407585358
-15250474 111 18335707130647229238
-15352361 1 18341055215376251127
-15728490 51 18411415142693080958
-17857418 61 18335422369846333926
-19319366 153 17545326735757207596
-20028762 73 18334853867334584370
-20567600 70 18410854408262256818
-20843269 155 18410853282912610786
-21033648 29 16415195607987179952
-21223535 225 15068608353887568463
-21315759 148 17560805377881617878
-21703447 108 18269268126816248328
-21728266 224 18410294683591878548
-23559900 14 18267859661469716641
-23622692 118 18410855481650743981
-255183 313 18124613989734491713
-3004659 81 18187641461680249967
-312425 54 17702675336784556994
-314194 84 18114472184462195336
-316301 35 18341048639406852472
-335352 9 18412263944247511925
-3882209 13 17053548118520907238
-397830 11 18130774669469278680
-439807 62 18187368787561546843
-463206 1 18264211477061259603
-50080093 196 17318158425292137674
-5085150 59 18272080557717493175
-5104073 3 17988089988401685313
-559249 180 18335420132706403821
-57035037 87 13542470818432270291
-5924683 9 18411700950231418689
-6034566 193 11497305062942528295
-6201320 77 17098087037698413827
-6431902 208 18260272962096683666
-76465 3 18408886247751377820
-7970288 3 18409726261940332026
-96874 4 18260820497671176138
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.95
-16.38
-3.94
-1.02
-12.97
-0.35
--0.02
--15.68
-0.87
--3.32
-0.75
-0.94
--0.02
--2.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1023.127
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005478.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005478.sdf
deleted file mode 100644
index c2698c01fd31bc5ae541010d1180f910ba1c995a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005478.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-49830675
-  -OEChem-10052120443D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-    6.8856    0.1149    0.5194 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5845   -3.0367    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5524    2.3365   -0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1566   -0.5325   -0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3381   -1.5680   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1992    0.8697    0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7455    1.0482   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8925    0.2089    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0127    1.0420   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6701    0.6510   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1834    2.3504   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0857   -1.1839    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3218    0.5498    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7314    1.3835    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5141   -0.5690   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8994    0.6147    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3805    3.5215   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3894   -1.6905    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4889   -0.8351    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6242   -1.2933   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0382   -0.1237    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4195   -3.8586    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6387    3.2834   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2046   -1.8099    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1819    1.2104   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6097   -1.2573   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6772    2.3607    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0135    3.4537   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9882    3.5652    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7471    4.4100   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4958   -1.2441    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3264   -2.0735   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8376   -3.7726   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8152   -3.6656    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7598   -4.8973    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830675
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-8
-2
-10
-11
-6
-3
-5
-12
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.11
-10 -0.15
-11 -0.3
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.11
-16 0.26
-17 0.26
-18 0.08
-19 -0.15
-2 -0.36
-20 0.16
-21 0.42
-22 0.28
-23 0.15
-24 0.15
-25 0.15
-26 0.27
-27 0.15
-3 0.05
-31 0.15
-32 0.15
-4 0.03
-5 -0.57
-6 -0.57
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 6 acceptor
-3 4 5 15 cation
-5 3 7 8 9 11 rings
-5 4 10 14 15 16 rings
-6 5 6 15 16 20 21 rings
-6 8 9 12 13 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.5701
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.971
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268411492037288658
-10411042 1 18121500426038622075
-105312 117 17606107391365855693
-10616163 171 18410858762979663678
-11056379 131 18410584971883717892
-11315181 36 18113617885291811020
-11552529 35 17631452439702676151
-12107183 9 17685768026541360824
-12236239 1 17385443207020155944
-12403259 415 18060410327454277472
-12990986 174 18264772249413553179
-13140716 1 18267592497360465945
-13167823 11 18260264119027611114
-13402501 40 18343304772974843391
-13583140 156 17988915678715860108
-13631057 29 18411417358147268946
-138480 1 16536513260058753295
-13911882 115 18060429019146642398
-14341114 176 18413113844533121104
-14429380 30 17978226385337381966
-14508225 48 18337377345114271589
-14790565 3 17476083427841453393
-14844126 61 18335701684687052051
-15042514 8 18336271240800963803
-15196674 1 18340768127009185732
-15250474 111 18260536802343975850
-15352361 1 18339080526816022047
-15927050 60 18053100619728626325
-17844677 252 18411143537087434568
-1813 80 17603587464763674397
-18927931 339 18409172133685849239
-19141452 34 18342182197963213243
-200 152 17489581251769028245
-20510252 161 18270963441003017969
-21033648 29 17488724719494927064
-21065198 57 18411699851126076652
-21065201 7 18337668625189530072
-21267235 1 18336271231862811027
-22122407 14 15984832574772297971
-221490 88 18340771545776896536
-23402539 116 18260824925591767966
-23557571 272 18271812298054491140
-23559900 14 18412255168696110688
-26918003 58 18272932730367265008
-283562 15 18340765924208310905
-335352 9 18410009949420838237
-350125 39 18341050826278851240
-3882209 13 16903241658242808454
-4073 2 18409731742914213698
-4214541 1 18411137991899390560
-5104073 3 18271523088220988962
-5364581 5 18127112290442283056
-559249 180 18116429237454768210
-67856867 119 18188213229618781452
-9709674 26 18342743974747049734
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.9
-12.46
-3.38
-0.7
-17.8
-1.14
-0
-1.88
--1.24
--5.77
--0.07
-0.32
-0.05
-0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-958.917
-
-> <PUBCHEM_SHAPE_VOLUME>
-241
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005482.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005482.sdf
deleted file mode 100644
index 11c9ce28dd61f05d59adf80f4b14c64d9fb0339b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005482.sdf
+++ /dev/null
@@ -1,560 +0,0 @@
-49830409
-  -OEChem-10052120443D
-
- 72 78  0     0  0  0  0  0  0999 V2000
-   -0.6149   -2.7991   -4.4525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.3256   -2.1796    3.7700 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3544    0.7895    3.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9185   -2.2407    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7884    1.7721    1.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0775   -0.6622    1.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6485    3.1984   -1.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8189   -2.4824    1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5948    1.3637   -0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6332   -2.5337   -1.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9607    2.8668   -1.9272 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5703    2.5781    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9284    0.7516    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2866    1.6623    3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7319   -0.0664    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4242    2.3544    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0767    2.4853   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4091    2.8042   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4959   -0.4885    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2861    3.0659   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7223   -1.6257    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0462    3.3850   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9091   -1.9086   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6407   -1.8551    2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6987    3.5160   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7090    0.6597   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9463    0.0304    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7902    2.4393   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5334   -2.0859   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4937   -2.0067   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2577   -2.3610   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9668    0.9920   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1907   -0.6354    3.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7027   -2.2820   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3270   -2.4591   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0329    2.1167   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8430   -2.7164   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3643   -2.4661   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7231   -1.5639   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2382   -1.5028    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0229   -0.5572   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0528   -0.4351    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8373    0.5106   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3524    0.5714    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3154    3.2036    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8843    3.2420    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0988    1.2447    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5127    0.0808    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7736    2.2596    4.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0605    1.0690    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5095   -0.6606    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0719   -0.7543    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6823    2.1907    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4642    2.7009   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8131    3.7323   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4292    3.9689   -3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8381    3.9100   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3524    0.9882    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1514   -2.0071    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5652   -1.8809   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8541    0.4166   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8392   -0.2944    4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1742   -2.3568   -4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9785    2.4552   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1489   -2.7290   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0393   -2.9671   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1192   -3.6160   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0093   -2.2791    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6245   -0.5922   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4522   -0.3867    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0684    1.2958   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9849    1.4038    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 38  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 26  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 65  1  0  0  0  0
- 11 28  2  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 17 53  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 54  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 55  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 30  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 33  2  0  0  0  0
- 27 58  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 35  2  0  0  0  0
- 32 36  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 68  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 69  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 70  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 71  1  0  0  0  0
- 44 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830409
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-76
-49
-47
-7
-130
-129
-166
-203
-91
-31
-63
-69
-153
-223
-212
-187
-200
-176
-66
-14
-135
-215
-128
-112
-189
-107
-207
-125
-104
-127
-90
-169
-37
-126
-204
-61
-96
-44
-72
-202
-177
-198
-99
-103
-154
-213
-151
-147
-148
-16
-152
-82
-10
-140
-30
-98
-108
-183
-117
-115
-205
-17
-83
-123
-184
-134
-174
-59
-119
-199
-218
-216
-231
-172
-163
-70
-232
-101
-224
-190
-180
-78
-4
-144
-225
-32
-156
-93
-192
-51
-74
-60
-197
-67
-158
-121
-9
-226
-116
-43
-85
-150
-210
-110
-65
-36
-206
-94
-40
-209
-75
-173
-185
-132
-97
-221
-165
-222
-89
-33
-141
-100
-196
-79
-35
-157
-34
-39
-12
-170
-106
-13
-114
-164
-88
-131
-136
-167
-159
-188
-102
-86
-179
-92
-124
-137
-194
-208
-87
-139
-64
-201
-191
-73
-171
-230
-133
-48
-178
-219
-68
-62
-22
-56
-143
-162
-228
-20
-229
-2
-46
-26
-160
-84
-3
-54
-138
-15
-118
-186
-120
-181
-11
-80
-58
-27
-71
-193
-214
-195
-142
-227
-122
-109
-45
-95
-42
-52
-77
-113
-41
-155
-217
-57
-29
-81
-38
-5
-21
-145
-211
-182
-18
-149
-53
-146
-8
-23
-28
-24
-175
-55
-168
-50
-105
-111
-19
-6
-25
-220
-161
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.18
-10 -0.55
-11 -0.62
-12 0.37
-13 0.37
-14 0.28
-15 0.28
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.2
-2 -0.16
-20 0.1
-21 0.17
-22 -0.15
-23 0.05
-24 0.24
-25 -0.15
-26 0.36
-27 -0.18
-28 0.72
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.12
-32 -0.15
-33 -0.05
-34 -0.15
-35 0.18
-36 0.16
-37 0.2
-38 0.57
-39 -0.14
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.84
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.15
-59 0.15
-6 0.33
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-68 0.15
-69 0.15
-7 -0.6
-70 0.15
-71 0.15
-72 0.15
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-1 9 acceptor
-3 6 8 24 cation
-4 7 9 11 28 cation
-5 2 6 24 27 33 rings
-5 6 8 19 21 24 rings
-6 16 17 18 20 22 25 rings
-6 23 29 30 31 34 35 rings
-6 3 5 12 13 14 15 rings
-6 39 40 41 42 43 44 rings
-6 9 11 26 28 32 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.4973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.379
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11093857 51 17702402791144926094
-11513181 2 17273722891705904943
-12422481 6 18271230660560948395
-13111901 51 18128559101937269113
-14840074 17 18339096985167448333
-15274700 242 17608632140609667380
-15297060 5 17344939449047193143
-15406563 42 16988841700480628699
-161222 619 16199004284130126632
-17809404 112 16081665459797094240
-20764821 26 18192726543892015213
-22019808 20 18266444422522403669
-22121540 332 16917354723017791484
-24941158 1 15069495711453202750
-469060 322 18048060505576810015
-563151 74 17458906071528773896
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-864.61
-12.05
-4.78
-4.58
-5.46
-0.46
-1.93
--0.19
-7.14
-1.37
--4.11
--3.84
--0.31
--2.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1897.176
-
-> <PUBCHEM_SHAPE_VOLUME>
-469.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005509.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005509.sdf
deleted file mode 100644
index 09b56236e48ac95ed9c5c099af3ebe8d06aacb0f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005509.sdf
+++ /dev/null
@@ -1,662 +0,0 @@
-49830304
-  -OEChem-10052120443D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    2.9598   -5.0030    0.4340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2091    0.2642    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6617   -1.9354   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7558    0.3864   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3199   -0.9179   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2108    2.1172    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1008   -3.3173   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8275    1.4909    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4111    3.5191    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3069   -0.6574   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1085   -0.8903   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4899   -0.8242   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7286   -0.0402    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6948   -1.5186   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9205   -0.7581    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6428   -2.0623   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7659    0.8660    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5894   -1.0787    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3281    0.1292    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3770   -3.4046    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1768   -2.3092    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2174    1.4001   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2548    2.8452    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3269    0.2151    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1657    2.2259    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4189    1.9586   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6314    3.2951   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6138    4.0043   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5978    0.0181   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8464   -1.5527    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8000    0.1673   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1826   -1.3873   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0026    1.0088    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8998   -0.0232    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5359   -1.5030   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4495   -2.5747   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6041   -1.7602    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2173   -0.2233    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1890   -2.7918   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4127    0.9968   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8168    2.5183   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2013   -2.4332    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2723    2.5899    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0699    3.9146    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2120    2.5814    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7315   -0.5018    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5696    1.8380    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6604    1.3814   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0404    3.7708   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7929    5.0474   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830304
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-53
-292
-192
-105
-259
-290
-217
-43
-322
-58
-67
-116
-339
-194
-279
-288
-120
-230
-186
-291
-38
-273
-146
-263
-297
-102
-121
-48
-144
-182
-286
-148
-280
-119
-287
-196
-13
-360
-52
-277
-229
-311
-201
-374
-221
-39
-278
-172
-208
-47
-12
-375
-171
-168
-154
-103
-368
-310
-166
-214
-124
-210
-41
-365
-193
-315
-348
-249
-244
-84
-180
-29
-283
-381
-354
-236
-76
-98
-379
-165
-352
-123
-65
-307
-78
-132
-218
-281
-227
-358
-344
-317
-138
-131
-224
-260
-170
-319
-289
-341
-309
-197
-333
-24
-181
-321
-362
-37
-106
-167
-198
-26
-367
-372
-9
-276
-164
-117
-203
-382
-268
-359
-130
-323
-28
-245
-96
-56
-318
-233
-219
-68
-247
-175
-350
-60
-206
-129
-293
-228
-135
-314
-308
-31
-320
-22
-226
-316
-189
-271
-156
-118
-15
-93
-136
-246
-187
-35
-241
-161
-272
-61
-251
-174
-176
-213
-14
-100
-363
-95
-18
-66
-240
-326
-64
-159
-49
-303
-90
-134
-74
-85
-149
-262
-140
-285
-275
-373
-353
-200
-376
-301
-222
-139
-97
-153
-190
-212
-44
-89
-223
-330
-79
-46
-294
-143
-274
-282
-51
-264
-20
-45
-75
-267
-91
-284
-151
-216
-298
-10
-377
-183
-332
-155
-254
-261
-112
-304
-257
-126
-204
-232
-231
-19
-199
-169
-202
-351
-270
-115
-92
-252
-380
-86
-50
-211
-150
-334
-137
-295
-250
-331
-40
-207
-195
-73
-237
-42
-296
-36
-30
-177
-324
-215
-258
-269
-128
-357
-17
-32
-34
-162
-220
-336
-125
-356
-88
-266
-209
-69
-110
-142
-205
-141
-369
-82
-305
-152
-21
-299
-5
-366
-107
-345
-163
-191
-306
-179
-328
-255
-158
-225
-104
-6
-25
-72
-109
-77
-188
-178
-370
-114
-87
-127
-256
-27
-59
-33
-157
-145
-122
-185
-361
-243
-71
-133
-242
-94
-248
-234
-342
-147
-2
-253
-346
-11
-113
-8
-343
-101
-81
-335
-378
-349
-184
-16
-111
-62
-83
-300
-54
-325
-364
-99
-3
-327
-239
-313
-23
-355
-7
-55
-371
-173
-338
-160
-302
-63
-329
-70
-312
-57
-265
-235
-238
-108
-347
-80
-340
-337
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.37
-11 0.3
-16 0.72
-17 0.69
-18 0.36
-19 -0.05
-2 -0.57
-20 0.49
-21 -0.15
-23 0.3
-24 -0.3
-25 0.11
-26 -0.15
-27 -0.15
-28 0.16
-3 -0.87
-39 0.4
-4 -0.73
-40 0.37
-41 0.37
-42 0.15
-46 0.15
-47 0.27
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.73
-7 -0.62
-8 0.03
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 acceptor
-4 3 5 7 16 cation
-5 8 19 22 24 25 rings
-6 10 11 12 13 14 15 rings
-6 5 7 16 18 20 21 rings
-6 9 22 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-48
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.0006
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.136
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18263663839799567380
-10917259 69 18120662585779464076
-10937287 8 18194120956885853038
-11049842 53 16845297085767324615
-12422481 6 18040428885204606205
-12633257 1 17240759639782828249
-13785724 45 17980485563783146742
-13878862 14 18195227954821273293
-13965767 371 18042393802772187260
-14114211 80 18044950210035147124
-14251764 75 18118973734773825148
-14347332 77 8935004759522675063
-14790565 3 18195247938797958757
-14918310 93 17344073953641121622
-15342168 16 18339079397033615775
-15348495 7 18188219702387346939
-15439362 3 18341056324158295628
-15475509 8 18412834586540017076
-15950262 2 16197874034180912832
-16992787 43 18338524045996290182
-17810953 82 18410858763006017916
-19301679 30 17400919696249348146
-19377110 9 18339926043211250663
-1979834 28 18187089480883548157
-20511986 3 17845923100301211489
-20715895 44 18411417289454302513
-20739085 24 18335691729443171050
-21033648 144 17823684463932556412
-21049683 271 18191314788954846134
-21315764 268 18191024492104389509
-22122407 14 18269288880688650881
-23522609 53 11748365732012192583
-23559900 14 18336268933786815099
-245318 6 18262528116221733429
-24771293 8 18199445767889543266
-373842 8 18265896857231779725
-397830 11 18187942681502374691
-4409770 3 16824742558306010366
-474 4 18337662131114933142
-57724786 102 18412260597845534903
-6034566 193 18047481302702516181
-6058803 2 18200854254368273359
-633830 44 18270963556671560806
-6609424 69 18192992604210307180
-68570916 9 18342176636550192651
-7970288 3 8862128037116254800
-960060 61 11743851282262872264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-537.36
-14.39
-5.47
-1.37
-27.44
-1.27
--0.24
--12.49
-5.77
--8
--0.47
-0.49
--0.31
--2.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1155.512
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005528.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005528.sdf
deleted file mode 100644
index f9fad9b2038fb642854fc2a167c3006a7d7d9225..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005528.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-49830944
-  -OEChem-10052120443D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    4.9680   -0.7396    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5978    0.7910    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2132   -1.2786   -0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1150   -1.5379    0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2577    1.4498   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6049    0.5815   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8593    2.0180   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3907   -0.1522   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6492   -0.2949    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7395   -1.4788    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1948    2.4413    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0464    0.0721    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9735    0.1756   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2133   -2.4930    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9361   -0.8294   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5597   -2.1425    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3461   -0.4969   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9550    1.2383    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0310    2.6763    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0512    2.6534   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9065    2.1480   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0799    2.5697    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5388    3.3912   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6475   -2.3772    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2173    1.7812   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2502    1.2014   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0785   -3.5163    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3111   -2.9205    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5869    0.6074    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2960    1.1664   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0568    3.0513    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3881    3.3153   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6748    2.7655    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 19 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830944
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-12
-8
-6
-9
-3
-10
-11
-4
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.57
-10 -0.15
-11 0.3
-12 0.71
-13 -0.15
-14 -0.15
-15 0.09
-16 -0.15
-17 0.63
-18 0.28
-2 -0.43
-24 0.27
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-3 -0.57
-4 0.03
-5 -0.73
-6 -0.18
-7 0.18
-9 -0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-5 4 6 8 9 10 rings
-6 5 6 7 9 11 12 rings
-6 8 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.1879
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.778
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 17968377819305354163
-10411042 1 17329146867480732203
-10608611 8 18193837274248459936
-10967382 1 18408320008274779966
-11471102 20 18336823191000099222
-12173636 292 18267864071978961359
-12390115 104 18341068366724522825
-12403260 363 18337945809267117071
-12644460 14 17822566110325704338
-13140716 1 18262513814333584658
-14790565 3 18335710437640646260
-15196674 1 18410292540276571276
-15442244 35 18409164446189930138
-15475509 35 16155122573545190595
-15475509 8 18055089678817463350
-15536298 74 18339922740027439478
-1601671 61 18336547118897081076
-16945 1 18261658351321956726
-17834072 32 18411984629085696753
-18186145 218 18408316687842930839
-19784866 9 18410573938107251913
-21267235 1 18337679710052182647
-21304253 335 18335424594945660580
-21421861 104 17823407194277753770
-21524375 3 18334855056290880167
-23402539 116 18272364269791454892
-23402655 69 18343299270994610612
-23558518 356 18043535133884990698
-23559900 14 18343863321277525394
-25 1 18408601452733253271
-335352 9 18409730630280248910
-350125 39 18335422314286507500
-4214541 1 18411136956869826877
-474 4 18408604730341627649
-495365 180 17560514131706544480
-5104073 3 18334290998050826224
-543358 83 18410294688155715264
-59124914 9 18338237050989110937
-6328613 192 18261962946461322900
-633830 44 18412542110965404582
-69090 78 18337948012411584902
-7832392 63 18337106873479126166
-9709674 26 18340493364745216174
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-363.44
-9.95
-2.77
-0.66
-4.79
-0.6
-0
-5.96
--0.44
-0.98
--0.31
-0.15
-0.03
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-797.127
-
-> <PUBCHEM_SHAPE_VOLUME>
-196.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005548.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005548.sdf
deleted file mode 100644
index ffbf2118d381354d025f2eb8ab8ade31fd5f6ede..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005548.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-49830884
-  -OEChem-10052120443D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    0.8612   -1.9579    2.6806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0396   -4.6233   -1.9074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2120    0.5384    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2795    2.6801   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2187    0.3466    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4679   -0.8984   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0914    1.3090    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2918    2.5773   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3356    0.0022    1.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6364    2.5058    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1570   -0.5296    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3760    1.8647   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7144    1.3858   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7937    0.8268    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3781    2.7153    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9389    2.1814   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0359    3.1258    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7839   -1.6177    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5377    0.0423    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1116   -1.0695   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6914    2.0135   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1457    0.8847    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7417    0.4323   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5893    0.8562   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6802   -1.4033    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9212    0.1934   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6013    3.3408    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7274   -2.2066    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4355   -2.5012    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1631   -2.6591   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5796   -3.2483    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3074   -3.4065   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0155   -3.7011   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3774    3.4978   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2340    4.1601    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6151   -2.3210    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5553   -1.1838    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9236   -2.2260    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3202   -0.7205    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5592    0.4732    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7870    0.8566   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9799   -1.7098   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2337   -1.6808   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1265   -0.2504   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9965   -0.6011   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4510    0.2053    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3354    0.1219   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7170   -1.5760    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6516   -1.7529    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7820    4.3761    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1654   -2.4355   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4289   -3.4777    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6602   -3.7518   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 22  2  0  0  0  0
-  6 26  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 27  2  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 22  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830884
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-119
-100
-55
-22
-3
-69
-43
-16
-83
-80
-90
-128
-123
-35
-44
-84
-49
-121
-37
-27
-67
-45
-118
-10
-51
-47
-78
-65
-134
-68
-133
-114
-94
-120
-113
-110
-20
-36
-130
-57
-101
-129
-89
-102
-111
-132
-41
-86
-54
-70
-115
-38
-88
-26
-58
-32
-97
-61
-92
-125
-85
-5
-105
-109
-91
-99
-15
-79
-30
-59
-117
-77
-64
-12
-116
-72
-40
-50
-95
-46
-108
-112
-122
-42
-33
-103
-52
-66
-127
-31
-93
-17
-62
-131
-107
-76
-21
-39
-82
-29
-81
-124
-13
-126
-48
-106
-96
-71
-60
-74
-24
-11
-63
-73
-56
-104
-34
-14
-25
-23
-2
-18
-75
-19
-28
-53
-7
-87
-4
-98
-9
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.71
-11 0.28
-12 0.03
-13 -0.15
-14 0.03
-16 0.1
-17 -0.15
-2 -0.18
-21 0.64
-22 0.64
-23 -0.15
-24 -0.15
-25 0.51
-26 0.73
-27 0.14
-28 -0.14
-29 0.18
-3 -0.43
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.18
-34 0.4
-35 0.15
-4 -0.57
-45 0.15
-46 0.4
-47 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.57
-7 0.56
-8 -0.6
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 cation
-1 8 donor
-1 9 cation
-1 9 donor
-4 11 18 19 20 hydrophobe
-4 12 14 21 22 rings
-5 7 10 13 15 27 rings
-6 13 15 16 17 23 24 rings
-6 28 29 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BE400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.5266
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.06
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 17603857919197863461
-11135609 187 18114743857744236125
-11135926 11 18411131451249423989
-11421498 54 18060423473705482272
-11513181 2 18201719496645673391
-11963148 33 18337103570581613227
-12107698 1 18263358101482579978
-12156800 1 17390830925913620830
-13150687 139 18189352311276154076
-1361 2 18411419518246786866
-13692114 37 18270108153915951874
-14840074 17 18201995539200598855
-15001296 14 18264762327969722061
-15297060 5 17988079006070296642
-15721738 202 18271247131786916107
-15927050 60 17619350248085685188
-17492 89 18267584602561768175
-17909252 39 18198919023365662694
-18681886 176 18408600367156787984
-19301679 30 18337398158836679865
-19311894 1 17983569994810520375
-19319366 153 18041267868321178386
-1979834 28 18343575231333910467
-20028762 73 18272088352581624725
-21133410 62 18043228297796492639
-21133410 90 17489305360682255178
-21197605 99 18263368138662732794
-21344244 181 18059309707856697758
-23559900 14 17982443793944281701
-394071 54 18411989027427665915
-463206 1 18266453390207817159
-59755656 215 18335423482168952119
-6287921 2 18199463260431249478
-6823239 73 17983013354205974794
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-639.46
-13.93
-5.4
-1.5
-18.57
-3.11
-0.45
--2.36
--0.22
--3.05
--1.85
--0.84
-1.41
--1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1383.676
-
-> <PUBCHEM_SHAPE_VOLUME>
-352.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005631.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005631.sdf
deleted file mode 100644
index 66e35c9cc3127a013057772dfaab45b8ae91eccb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005631.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-49830357
-  -OEChem-10052120443D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    4.9676    0.4775   -2.0741 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3280    2.2183    0.9079 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6438   -0.7079   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6493   -0.9456   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7042   -0.7720    2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7626    1.1471    0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3787   -0.3537    2.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5506   -0.2855    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0409    0.7941    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7501    0.0127    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7606    0.4645   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0185   -0.0278   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3448    0.6395   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1421   -0.4392    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2856    0.7481   -2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6294   -0.3723    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4673   -0.4179   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8531    1.8660   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3934    0.9779   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9089   -0.7963    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9017   -0.2487   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5159    2.0353    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4776   -0.4977   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3251    0.2018    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8070    0.2082   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7298   -1.7110   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4649   -1.1248   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4502    0.9423    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8549   -0.9705    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7152    0.3560    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9355   -0.2890    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8800   -3.1296   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7687    1.1021   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8359   -1.3805   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5238    2.6999    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7015   -1.1554    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5142   -1.1143   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8851    2.9963    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0446    2.0683    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3467   -0.6406    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5255   -0.0711    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3693   -0.0417    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0216    1.7633    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6376   -1.7557   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8464   -1.4144    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5908    0.9328    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5460   -0.6396    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2183    0.7341   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0754   -0.9397   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3024   -3.3159   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5298   -3.8043    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9236   -3.3767   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 33  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830357
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-26
-10
-6
-22
-8
-11
-2
-9
-13
-17
-24
-16
-21
-20
-3
-15
-27
-18
-5
-25
-7
-4
-12
-14
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-11 -0.05
-12 0.04
-13 0.05
-14 0.09
-15 -0.11
-16 0.41
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.19
-20 0.16
-21 -0.15
-22 -0.15
-23 0.54
-24 0.12
-25 0.69
-26 -0.14
-27 -0.15
-28 0.19
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.3
-32 0.14
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.57
-40 0.4
-41 0.4
-42 0.37
-43 0.37
-44 0.15
-45 0.15
-46 0.15
-5 -0.62
-6 -0.55
-7 -0.9
-8 -0.73
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-3 5 7 16 cation
-5 1 10 11 12 15 rings
-6 13 17 18 19 21 22 rings
-6 24 26 27 28 29 30 rings
-6 5 10 12 14 16 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F859D500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.2189
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16630525133148546845
-10299344 5 18040155115424831139
-10533779 47 16271941405787424911
-106641 1 18273212011217268824
-11135609 127 11314608528003814382
-11456790 92 15698001795682738866
-11607047 74 18267028426991196020
-12089408 11 18333735719310006132
-12236239 1 18040998394010437732
-12592606 108 18334012813478304675
-12741549 16 17203607065531404424
-14068700 675 18410016546549374021
-14118638 360 15936680489457197189
-14150022 121 16988288581934474545
-14251764 18 17967814946634853155
-15119646 104 18040151791072944395
-15183329 4 16877657972762982529
-15198563 99 14562800020231942871
-15247644 1 17821449071570020067
-15301273 46 17775566420581095700
-15328684 2 18189331269492918961
-15419008 47 17203608160299860337
-15419008 91 17846204541514945753
-15510794 2 17632863009767266807
-15840311 113 18334577976068053036
-19315958 150 16200436875283535462
-20105231 36 18131635565652264374
-21150785 3 14129060309413577853
-21792961 116 14996278106741081612
-22002106 203 17345462882125266103
-22224240 67 16056879130960383581
-22956985 138 17977666407680710422
-23081809 10 18040721381399272125
-232437 2 18335702728933459214
-23522609 53 18042995145692300445
-23576562 1 8934128457139648371
-249057 3 16153714244909656570
-3178227 256 15841548570938484766
-335352 9 16660650648908391118
-3383291 50 18059857320566840055
-3411729 13 18056471979703990080
-3633792 109 16370722613006108797
-397830 11 16629954564587936431
-4098825 35 16515677811212952189
-44389302 135 18336820889304714010
-5219985 9 18040997341105595301
-59682541 35 17561361794556681792
-9962374 69 18409445929308273860
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-618.48
-32.17
-1.72
-1.51
-20.35
-0.24
-0.08
-12.23
-1.35
-3.71
--0.1
--2.48
-0.18
--3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1350.249
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005699.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005699.sdf
deleted file mode 100644
index cb5cf3eb5e85da355201c0ac17391e2c850344e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005699.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-49830661
-  -OEChem-10052120443D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-    2.5125   -3.7208   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5693    3.2707    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1041    3.7040    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9867   -2.8407   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9229   -4.4660    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3391   -1.0375   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4784   -1.7139   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4761    1.1965    0.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8363   -1.1278   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4184   -0.7724   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4954   -0.3281   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6813   -0.8259    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1335   -2.6373   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8836    0.4952    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5270    0.2894    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1175   -1.7119   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1378   -1.3265   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8771   -2.7723    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5933    2.5432    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7893    3.1538   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0423    2.5552    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2478    3.1824    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0821   -2.0014   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3427   -3.4474    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3223   -3.0620   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9979    2.5668   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4828    3.7553   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3678    1.9454    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6724    3.1766   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4226    3.7666   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2510    1.9682   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6176    1.3554    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5574    1.3668    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6560   -2.9707   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8901   -3.5291    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5504   -0.5952   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4460    0.7518   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9758   -0.5291   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6380    0.2381    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7355   -1.0910    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2978   -1.3913    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7670   -3.2893    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2073   -2.8220   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6364   -2.9393   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4155    1.4238    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5442    0.7915    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3114   -0.5121   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6278   -3.0835    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8071   -1.6879   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5249   -4.2720    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4844    4.2234   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6646    1.8979    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3915    3.1973   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1838    4.2355   -3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0006    1.9644   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8557    0.8832    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5293    0.9051    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5854   -1.9231   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7666   -3.0514   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8079   -3.1847    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 22  2  0  0  0  0
-  4 35  1  0  0  0  0
-  4 60  1  0  0  0  0
-  5 35  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
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- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
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- 12 41  1  0  0  0  0
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- 14 15  2  0  0  0  0
- 14 45  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 48  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 28  2  0  0  0  0
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- 23 49  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 50  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 31  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830661
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-62
-17
-85
-50
-39
-42
-75
-12
-57
-25
-35
-72
-30
-36
-76
-15
-43
-2
-16
-31
-20
-41
-64
-14
-55
-67
-5
-66
-69
-13
-29
-33
-23
-63
-48
-44
-81
-88
-56
-78
-82
-38
-70
-54
-60
-37
-83
-77
-87
-52
-27
-6
-59
-71
-65
-51
-21
-46
-10
-26
-32
-47
-58
-7
-79
-8
-49
-18
-80
-74
-53
-86
-45
-24
-34
-28
-89
-40
-4
-61
-73
-22
-68
-84
-90
-9
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.63
-2 -0.57
-20 0.09
-22 0.48
-23 -0.15
-24 -0.15
-25 0.08
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.34
-35 0.66
-4 -0.65
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 0.59
-60 0.5
-7 -0.71
-8 -0.49
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 8 donor
-3 4 5 35 anion
-4 9 11 12 13 hydrophobe
-5 6 7 10 14 15 rings
-6 16 17 18 23 24 25 rings
-6 20 21 26 27 29 30 rings
-6 21 26 28 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B0500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.8533
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.066
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17688048812973340238
-10675989 125 18267875067085111524
-1100329 8 17981332183873875889
-11578080 2 17823677734689429791
-12677640 9 17912927180095692769
-12788726 201 18056779829853325673
-13560911 43 18260827056302183930
-14068700 675 18341050696743867750
-15781502 237 18342182116037373929
-16664035 1 18341048626892151409
-20721686 56 18410858754938407666
-20764821 26 18193849145627964308
-20771845 171 18115030839395651207
-21344244 246 18339352085124833183
-21781051 124 17828767584389135387
-23559900 14 18411409627602047851
-25019877 29 17203315672652774798
-3004659 81 18190458461720809797
-3298306 158 18196089065699142095
-340366 18 17826508061586182277
-373842 8 18410011048542270730
-4573279 73 17909259527370551167
-469060 322 17900833639317073922
-5265222 85 17758126173237037812
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-675.99
-12.57
-6.94
-1.53
-16.56
-2.52
--0.18
-7.97
--1.29
--9.69
--0.17
--0.63
--1.57
--1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1476.435
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005718.sdf
deleted file mode 100644
index d9eacc7469ad9e4f9b9e8ac01013dce7a398d780..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005718.sdf
+++ /dev/null
@@ -1,405 +0,0 @@
-49830299
-  -OEChem-10052120443D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    0.1526   -4.7023   -1.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9705    0.9071   -0.2627 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2438   -0.3929    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4747    1.2528   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1045   -0.5462    0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7383   -0.1107    1.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2950    1.2159   -0.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9322   -2.4927   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3405    1.9292    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7367   -0.5045    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2489    0.6912   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4923   -1.1784    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1541    0.7940    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5942    1.2534    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4977    0.9086    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6748   -0.9757    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8857   -1.2227    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2884   -0.5278    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4854   -2.4854   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8008    1.6281   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2577   -3.0926   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6347    2.7052   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5524    2.1466    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8581    2.7998   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6531    1.4760    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6607    0.8719    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1015    0.6003    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6154    2.2786    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6869   -1.8456    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3106    0.4895    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9565   -1.0638    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5724   -0.2090    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9456    1.9140   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4095   -3.0178   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8389    1.5257   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3325    3.4548   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6446    2.1153    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1891    1.9274    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2139    3.1273    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5207    3.6332   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 23  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 17  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830299
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-13
-127
-28
-18
-95
-37
-111
-82
-144
-49
-29
-12
-104
-76
-94
-36
-23
-9
-35
-25
-65
-124
-58
-60
-116
-33
-61
-56
-48
-145
-31
-84
-115
-86
-6
-72
-123
-109
-53
-34
-148
-156
-129
-62
-140
-45
-46
-112
-73
-119
-15
-85
-117
-50
-38
-151
-92
-80
-138
-118
-5
-17
-108
-70
-149
-47
-142
-97
-71
-146
-67
-154
-89
-19
-91
-78
-90
-10
-42
-77
-141
-24
-125
-160
-14
-41
-107
-126
-8
-20
-136
-66
-30
-54
-135
-158
-79
-11
-32
-27
-101
-43
-155
-93
-147
-98
-99
-21
-39
-64
-110
-130
-122
-51
-68
-139
-16
-40
-69
-102
-59
-26
-87
-120
-100
-4
-121
-81
-157
-132
-55
-2
-105
-63
-52
-57
-143
-88
-150
-7
-1
-113
-153
-137
-106
-83
-152
-96
-131
-22
-114
-128
-74
-75
-134
-44
-103
-159
-133
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.05
-12 0.05
-13 0.37
-14 0.36
-15 0.11
-16 -0.3
-17 0.41
-18 -0.15
-19 -0.15
-2 1.33
-20 -0.15
-21 0.49
-22 -0.15
-23 0.11
-24 0.16
-29 0.15
-3 -0.65
-30 0.15
-31 0.4
-32 0.27
-33 0.42
-34 0.15
-35 0.15
-36 0.15
-4 -0.65
-40 0.15
-5 -0.87
-6 0.03
-7 -0.91
-8 -0.62
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 9 acceptor
-3 5 8 17 cation
-5 6 10 11 15 16 rings
-6 8 12 17 18 19 21 rings
-6 9 11 15 20 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F8599B00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.3671
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.953
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18339356371332902131
-10411042 1 17618225005551821690
-10763959 59 18115028485368515996
-12107183 9 18336255783319258314
-12403259 118 18188770677190971770
-12422481 6 17530681013795631669
-12516196 113 8502651502206827061
-12633257 1 15141244420302401668
-12760667 363 9511469909398064001
-12788726 201 17978784937349657402
-13540713 5 18117546552497439578
-14251764 38 18043247951334853597
-14294032 229 18127983103287509771
-14767858 380 18201428208496359165
-14774955 27 18408042909732697789
-14790565 3 18340770463397600103
-15342168 16 18409450292952763999
-17810953 82 18335424556164431884
-17980427 23 17895761806810639415
-19319366 153 18201428148071911735
-19427546 62 18410859815863933667
-20157964 124 18334011658152967225
-20715895 44 18335416812364738425
-22149856 69 18129958801935375811
-23559900 14 18265904549248934811
-23569917 315 18343866597594819902
-245318 6 17896622741089200981
-2838139 119 18186794764870927381
-328310 1195 18042390345297452341
-33382 64 11959730490635412397
-335352 9 18411140217530901958
-3472631 163 18340774857244518508
-474 4 18410013204241170379
-6058803 2 17973432498250894618
-6327066 14 18337673121825551932
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-462.98
-14.78
-4.21
-1.21
-23.48
-4.56
--0.12
--15.5
-0.03
--2.23
--2.04
--0.18
--0.28
--1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-976.87
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005792.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005792.sdf
deleted file mode 100644
index 43442d787d2b92f32d4ccb1f733913c4bf9f83ff..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005792.sdf
+++ /dev/null
@@ -1,336 +0,0 @@
-49830617
-  -OEChem-10052120443D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    2.3795   -4.8439   -0.7309 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4151   -0.7209    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3903   -0.7419    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0314    1.7824   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6127    0.9428   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8175    1.0925   -0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7743   -1.2070    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8290    2.4125   -2.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2018    1.4961    0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6633    1.2905    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2154    1.1357    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6949    0.6572    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7446    0.5872    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0123    2.7776    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4170    0.3766   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8405    1.7615   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3268    1.0925   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5410   -0.9472   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3881   -0.0491    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5311   -1.9510   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4687    1.7214   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1173    2.2276   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7058    0.2960    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6536    2.3721   -2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0479   -2.2590   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0308   -2.6201    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3701    2.4588    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9352   -3.2362   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9523   -3.5974    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4353   -3.9053   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6963   -0.4020    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5166    1.5701    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9659    0.0704    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7056    0.7353    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6989    1.1573   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7568    0.6470    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0622    1.0502    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4769   -0.4726    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2809    3.2725    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9977    2.8903    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0407    3.3226    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7977    2.2854   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0976   -1.0620   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3896    1.7094   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4980    3.0056   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6388    2.8932   -3.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4296   -1.7564   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3947   -2.3909    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7939    3.4550    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3105   -3.4776   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3425   -4.1181    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6620    0.3431    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3140   -0.0538    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1611   -1.3061    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 26  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 44  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830617
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-42
-46
-23
-18
-20
-40
-24
-28
-16
-29
-39
-48
-19
-21
-38
-34
-43
-11
-25
-35
-5
-36
-2
-10
-30
-32
-22
-26
-27
-31
-37
-47
-8
-3
-4
-33
-45
-44
-41
-9
-17
-15
-6
-13
-12
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.72
-17 0.36
-18 0.17
-19 0.1
-2 -0.68
-20 0.05
-21 -0.15
-22 -0.18
-23 0.69
-24 0.16
-25 -0.15
-26 -0.15
-27 0.02
-28 -0.15
-29 -0.15
-3 -0.43
-30 0.19
-31 0.28
-4 -0.87
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.33
-50 0.15
-51 0.15
-6 -0.62
-7 -0.57
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 4 donor
-1 6 acceptor
-3 10 13 14 hydrophobe
-3 5 7 19 cation
-4 4 6 8 16 cation
-5 5 7 15 18 19 rings
-6 20 25 26 28 29 30 rings
-6 5 9 19 22 23 27 rings
-6 6 8 16 17 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AD900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.1351
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11552529 35 17691663994705986432
-11582403 64 17131825482311631580
-11607047 141 16914008836880167619
-12293681 160 11167953471317888508
-12422481 6 18261382304856627080
-12553582 1 17532352327610471248
-12633257 1 17313106388314991395
-12741549 16 16980099234367454595
-12788726 201 17400091153959589630
-12839892 36 18336553836526703331
-12925494 130 18124873465429555513
-13004483 165 17050468455291587494
-13140716 1 17979373168228928697
-13402501 40 18338237047380147030
-13540713 4 18190747428069342437
-13692114 37 18269281321430846755
-14020679 6 17630595924312954360
-14739800 52 17560251206683335289
-14840074 17 18040988588214991980
-150020 26 17758925196922036658
-15064986 96 18267008471485844714
-15420108 30 18342446015865361071
-15775530 1 17467611725040008684
-16110190 28 18115301298071683400
-16994733 274 15985112920494174489
-17913733 40 18201726137181596643
-1813 80 16877660158653955868
-1979834 28 18408611357011987251
-20505436 4 17174079881850435220
-20554085 129 18131081462677247241
-21033648 29 18130217281261122466
-22149856 69 18125191371241381259
-22182313 1 17825101511457299213
-23419403 2 17903910059302103845
-23559900 14 18116730512900483335
-23728640 28 18122900104034514114
-3411729 13 18341050705581508139
-3493558 16 17626667098520154936
-465052 167 17386015013138171497
-5104073 3 18196390130485933641
-5171179 24 17689699879769379405
-5265222 85 18339370776970087948
-5385378 56 18271535199585697187
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.07
-11.74
-4.72
-2.27
-3.04
-5.9
--0.35
--6.74
-11.13
--3.04
--1.74
--1.45
--1.11
-1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1288.177
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005828.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005828.sdf
deleted file mode 100644
index c3b9177e0a5d163c26a2278f7c1e877d386122a6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005828.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-9950716
-  -OEChem-10052120443D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -5.7223    1.5482   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6680   -0.2499   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7058    0.7189    0.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1845   -0.2591   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9955    0.4312    0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0785   -2.1120    0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7493   -2.1076    1.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7824    0.7423   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3832    0.7363    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7942   -0.2189   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9700    0.3180   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9334    1.2451    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4653    0.2216   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3972    1.7946   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3437    0.7247    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8826   -1.4801    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5713    1.2394    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1033    0.2157   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3003    0.0968    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7837    0.2465    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8551   -0.5578   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3778    0.3604    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4730   -0.4872   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1401   -1.4710    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6644    0.0308    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7594   -0.8169   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2307   -0.9102   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6332    1.6490    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7981   -0.1799   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0527    2.7462   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2371    1.6388    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5401   -0.1999   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9540    1.1062    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9373    0.8568    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2402    0.8189    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6805   -0.7192   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0832   -2.0048    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5103    0.2393    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8969   -1.2735   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8536   -3.0232    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8438   -1.6615    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6728   -0.0697   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8775   -1.1581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2162   -1.7859   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 11  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 40  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9950716
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-8
-2
-6
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.28
-11 0.4
-12 -0.15
-13 -0.15
-14 -0.01
-15 0.12
-16 0.41
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.57
-20 0.69
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.47
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.4
-41 0.4
-5 -0.55
-6 -0.62
-7 -0.9
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 7 cation
-1 7 donor
-3 4 6 24 cation
-5 1 8 10 11 14 rings
-6 19 21 22 23 25 26 rings
-6 4 6 10 11 16 24 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0097D5FC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.9264
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18201430416040951504
-10299344 5 17385441016607882010
-10674148 151 18411420610144238481
-11315181 36 16298391262390546725
-11524674 6 17988922297255676311
-12082328 90 18409164372996404916
-12166972 35 18261395572290913284
-12236239 1 16732695048353169945
-12741549 16 17704072924466668273
-13288520 33 18261108595908767997
-13668630 136 18412827971826189596
-13685833 64 17632858625143564912
-13885169 127 18410011013734061177
-14028597 1 14333139541865034214
-14068700 675 17675926495419565596
-14251764 18 16298105372387753620
-14344974 204 17914050056651767727
-14729087 3 8502659203077998479
-14849402 71 13973387115452881498
-14856354 85 17894633673526161655
-150020 25 18412824681796825348
-15152005 1 17834398196215590895
-15183329 4 15864067680849368336
-15352257 5 18412546500865572990
-15419008 47 18343575235888042248
-15419008 91 18267282336113640760
-15461852 350 18040721359575964244
-15510794 2 18411698782496891138
-15716309 27 16128655249568030008
-1577012 14 16443342040232198740
-15849732 13 18411698790464320988
-18643901 69 18335421292648338615
-18681886 176 18114457950276217393
-2026 5 18342738516086963223
-21150785 3 17748829618420273900
-21267235 1 17489590052579036968
-21360443 120 16732697238364927683
-21623969 137 17632582651445168766
-21792961 116 18059572447822130605
-22288116 15 16660650695499112163
-23081809 10 16660639631573744888
-23522609 53 16951423022228120492
-23559900 14 18190174771105158665
-23576562 1 17024047023999951830
-246663 6 17703793617819959662
-249057 3 18040714784055153533
-2838139 119 15285360613083788924
-3004659 81 18187080680564078376
-3178227 256 17203611506099884170
-335352 9 14418140621086168510
-3383291 50 17917992793331123254
-397830 11 18198051676616721248
-4325135 7 17095521794732787126
-4339292 15 18339915018009148759
-445580 160 18412546534892865511
-44880568 143 18334859394440484236
-504843 32 13984957241509209600
-5265222 85 18261958569066487723
-57527295 17 17773015490456909213
-58083652 198 15410881960175429609
-58902169 19 16805326617357127254
-5937810 71 13262938699990452407
-636775 8 18342747329549167478
-9962374 69 17131817799332303660
-999808 66 17989490731607507735
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519
-26.65
-1.54
-1.25
-32.7
-0.32
--0.04
-10.37
-3.75
--2.49
--0.28
-0.13
--0.11
-2.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1153.602
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005886.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005886.sdf
deleted file mode 100644
index 8f84b54d8d91ee6c232c3b9f8b694a795e3ac5ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005886.sdf
+++ /dev/null
@@ -1,455 +0,0 @@
-135398504
-  -OEChem-10062121553D
-
- 60 64  0     1  0  0  0  0  0999 V2000
-   -2.0278    3.1330   -0.7651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8268    0.5750    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9430    3.9745   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4424   -3.8726    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3853   -0.5259    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4776   -1.1129    0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7367   -2.1140   -1.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2219    0.3928   -0.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5418   -2.9400    1.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7230   -0.4905    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0980    0.4401   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1122   -0.9444   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2369   -0.4832    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5909    0.3971   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7761   -1.1627    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5879   -1.7917   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0205   -0.7248    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6958   -2.0043   -1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9550   -1.5725   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3465   -1.6925   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7006   -1.7474    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5592   -0.7448   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5787   -2.6708   -3.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0066    1.5948   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1606    2.7804   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.2002   -2.9508    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9530   -0.8537    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9442    2.9834   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3908   -1.9198    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6686    2.9654   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0980    3.1900    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4534    3.1538   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9762    3.3785    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2996    3.3605    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3067    0.4217    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3123   -1.3587    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9500    0.2500   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7105    1.4423   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4888   -0.3301    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6779   -1.4385    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0357   -0.5509   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1036    1.2037   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1039   -0.2271    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8200   -1.7482   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7097   -0.7131    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9155   -1.9949   -3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1894   -3.5793   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5451   -2.9561   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4044    1.7992    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8744    1.5018   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8520    2.6225   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2886    0.4330   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6780   -0.0896    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9263   -3.7279    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4211   -2.0361    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5476    2.8031   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0823    3.2205    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7166    3.8319   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0960    3.5417    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1648    3.5086    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 58  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 51  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135398504
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-149
-140
-34
-46
-135
-122
-48
-105
-82
-99
-52
-124
-106
-80
-26
-86
-81
-69
-22
-20
-139
-103
-77
-137
-79
-112
-148
-29
-119
-131
-100
-50
-31
-146
-110
-28
-72
-143
-111
-10
-55
-115
-132
-147
-126
-121
-59
-54
-133
-85
-89
-138
-71
-127
-57
-42
-142
-56
-83
-114
-84
-66
-97
-61
-58
-78
-64
-7
-67
-101
-12
-145
-136
-116
-117
-35
-11
-40
-118
-87
-141
-74
-96
-47
-109
-13
-134
-68
-113
-32
-88
-39
-17
-45
-130
-95
-104
-18
-33
-25
-123
-24
-38
-102
-43
-129
-150
-92
-62
-65
-60
-91
-41
-21
-9
-94
-120
-36
-144
-2
-98
-15
-51
-30
-53
-3
-70
-63
-23
-108
-49
-16
-44
-8
-107
-37
-90
-125
-4
-6
-14
-27
-93
-73
-19
-76
-5
-75
-128
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.18
-10 0.37
-11 0.37
-12 0.1
-13 0.28
-14 0.28
-15 -0.15
-16 0.23
-17 -0.15
-18 -0.14
-19 -0.15
-2 -0.56
-20 0.14
-21 0.06
-22 0.1
-23 0.14
-24 0.37
-25 0.42
-26 0.62
-27 -0.15
-28 -0.14
-29 -0.04
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.18
-33 -0.15
-34 -0.15
-4 -0.57
-43 0.15
-44 0.15
-45 0.27
-5 -0.84
-52 0.4
-53 0.15
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.15
-6 0.03
-60 0.15
-7 -0.57
-8 -0.87
-9 -0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 cation
-1 8 donor
-1 9 donor
-3 6 7 20 cation
-5 6 7 15 16 20 rings
-6 12 15 16 17 18 19 rings
-6 2 5 10 11 13 14 rings
-6 28 30 31 32 33 34 rings
-6 9 21 22 26 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812046800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.7884
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.231
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18411141316251505349
-10675989 125 18267309905355739440
-11331351 85 18200869553463183102
-11578080 2 17411291557691257914
-12107698 1 18335980875146777577
-12156800 1 17910700686102110940
-12422481 6 18267035963956875057
-12788726 201 18340494352961636206
-13165054 235 18200031717118742509
-13583140 156 18334862749010116443
-13782708 43 16877940512396555555
-13878862 14 18262217985649985309
-14114211 68 17897190080983930340
-14114211 80 17756720989298138140
-14117953 113 18130509622077830461
-14394314 77 18269834384253385096
-14400156 96 17968667137567580925
-15403338 16 18187644652952071603
-15420108 30 17701524337584325222
-15475509 84 18190740838655638804
-16090146 7 17274561900171176815
-19319366 153 18265060300216899988
-20511986 3 17988076837143226596
-20764821 26 18124010567660401964
-21033648 29 17095232641124548503
-21344244 78 18266443335579011122
-21927370 108 17970895680270885090
-22122407 14 18337404759858438185
-25019877 29 16844717638838698774
-3680242 22 18411426094068492545
-397830 11 17823148963885647051
-4144715 1 18187660076659426459
-469060 322 17024881346765849494
-513202 73 17908982102336905878
-513532 50 17346040085856375228
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-659.06
-12.24
-5.44
-1.91
-14.31
-3.69
-0.55
--2.75
--4.21
--6.05
-0.07
-0.99
--0.78
--2.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1437.096
-
-> <PUBCHEM_SHAPE_VOLUME>
-359.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005899.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005899.sdf
deleted file mode 100644
index 2382bff55298f65b2545656b02ee967227489e7a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005899.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-22413670
-  -OEChem-10062121553D
-
- 44 45  0     1  0  0  0  0  0999 V2000
-    1.7447    3.1671    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2718    3.6452    0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3261    0.4633   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4190    0.0733   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9526    0.4238   -0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6981   -3.7387    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6376   -0.8258   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8497    0.2502    0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.2332   -0.7544   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2887   -2.2398   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1640   -0.6387   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1390    0.2747    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5542    1.0345    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7866    1.2478    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8309    2.4214    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6273    2.6535    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8653   -1.0115    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1908    0.9182   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0513   -1.4526    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5958   -1.9324   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0137    2.1075   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0031   -2.8141    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4784   -3.2726   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1513    1.2227   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1755   -0.9903   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8122   -1.4667   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4192    0.2460   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2304   -2.4925   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5632   -2.3729    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8461   -2.9966   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4541    0.3717   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5265   -0.7978    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6944   -1.3484   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1036   -0.8556   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8078   -0.6458    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6261    1.0979    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2070    0.4026    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4994   -0.7850    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2222   -1.6495   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7684    2.0589   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0337    2.1110   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1611    3.0304   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3932   -3.2082    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0213   -4.0317   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3 18  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22413670
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-19
-49
-78
-95
-36
-37
-87
-44
-103
-81
-73
-101
-45
-62
-74
-82
-102
-47
-55
-21
-75
-25
-70
-43
-104
-27
-33
-48
-29
-26
-100
-88
-99
-42
-106
-35
-90
-18
-56
-54
-83
-46
-32
-84
-31
-91
-38
-24
-52
-34
-71
-85
-6
-77
-98
-97
-108
-105
-51
-3
-28
-13
-17
-89
-66
-30
-109
-76
-86
-92
-20
-67
-4
-107
-14
-79
-11
-68
-93
-53
-57
-69
-59
-39
-40
-94
-50
-63
-41
-96
-16
-58
-22
-5
-10
-23
-60
-65
-80
-1
-61
-72
-2
-64
-7
-12
-8
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-13 0.03
-14 0.01
-15 0.64
-16 0.64
-17 0.12
-18 0.57
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.06
-22 0.16
-23 0.16
-3 -0.57
-34 0.4
-38 0.15
-39 0.15
-4 -0.87
-43 0.15
-44 0.15
-5 -0.25
-6 -0.62
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 6 acceptor
-4 13 14 15 16 rings
-4 7 9 10 11 hydrophobe
-6 6 17 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0156016600000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.4171
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18060135397880650710
-10693767 8 17913180132726827743
-10906281 52 18129681715423704500
-11578080 2 16771248469971997251
-12035759 4 17618772566726085549
-12363563 72 18267308818749631706
-12553582 1 18339936977659656354
-12714826 92 18188226384470144771
-12788726 201 18268713814257700416
-13140716 1 18339357590565680737
-13149001 5 18410566314535390421
-140371 6 18342733040051192080
-14081887 123 18412816985263144482
-14115302 16 18260272944810962124
-14223421 5 17979353388928441465
-14251757 17 18339912762570504057
-14251757 5 18335148595804111382
-14790565 3 18195255407888816817
-15415430 2 18341335487493073848
-15635459 17 17760370285212042186
-16752209 62 18191864530949544816
-18981168 100 8141547668619638998
-19591789 44 18051699832575896921
-20600515 1 18195217015265608272
-20645476 183 17458351801166453810
-20645477 70 17691115359372498143
-20871999 31 18407761438771249974
-20905425 154 17830723614741135216
-23184049 29 18118955038854200667
-23557571 272 18339635750370723888
-23558518 356 18200031733575846936
-23559900 14 18412538800426489552
-2748010 2 18196930187214081680
-3084891 72 18339355245740376935
-3178227 256 18336843987685862777
-4280585 95 18408036326117688132
-81228 2 18200038334961413536
-8809292 202 18410573998126088836
-9709674 26 18195239146988919111
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-440.78
-7.23
-4.36
-1.4
-5.47
-0.36
-0.29
-1.92
-2.87
--3.15
--1.2
-0.53
-0.12
-1.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-923.803
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2005936.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2005936.sdf
deleted file mode 100644
index 8703e2e09ff1542bbff6b542edad3b7c069f5449..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2005936.sdf
+++ /dev/null
@@ -1,424 +0,0 @@
-49830459
-  -OEChem-10052120443D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    6.0379    1.1430   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1986   -1.3173   -0.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2588   -2.7090    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9001   -2.5331   -1.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1493   -2.0961   -1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7445    0.6654   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7583   -1.4635   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9861   -1.2344    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2244   -2.2674   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1749   -2.0144   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4884   -1.4647   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9021   -2.7788   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1248   -1.1948   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4419   -0.6927   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7311   -0.4691    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6782   -0.7091   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6670   -3.5778   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0211   -3.8625   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5167    0.7671   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3349    0.8649    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8808   -1.0626    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5051    2.9706   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8802    1.5030   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7529    1.7273    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3497    1.1566   -1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6963    3.9245   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0883    1.6052    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6342   -0.3224    3.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2380    1.0116    3.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8222    3.0770    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4190    2.5062   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6553    3.4665   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2868    5.3808   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7932   -0.1741   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5674   -0.8401    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2640   -1.2332   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0402   -4.4054   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3668   -4.8794    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9019   -3.4741    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8479    1.1193   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2148    1.3438    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1891   -2.1013    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9920    3.0792   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7883    3.2266    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8843    1.4384    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1738    0.4228   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4184    3.6607   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2161    3.8079    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7805    2.6440    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7509   -0.7844    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0462    1.5880    4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0055    3.8247    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2908    2.8095   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7093    4.5174   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5938    5.6866    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1663    6.0304   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7980    5.5385   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4 10  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 31  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830459
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-106
-55
-61
-132
-67
-128
-29
-81
-126
-94
-95
-41
-90
-39
-38
-52
-110
-64
-33
-99
-113
-56
-40
-87
-88
-54
-68
-118
-74
-19
-102
-130
-109
-125
-122
-100
-112
-12
-31
-14
-79
-77
-65
-92
-35
-47
-121
-51
-93
-10
-96
-133
-107
-98
-9
-116
-115
-53
-42
-83
-124
-69
-13
-123
-28
-75
-50
-23
-86
-101
-91
-34
-80
-57
-89
-59
-43
-17
-76
-72
-30
-66
-15
-16
-26
-60
-97
-119
-44
-48
-108
-82
-131
-117
-36
-3
-63
-127
-27
-37
-103
-49
-111
-21
-73
-129
-7
-45
-105
-120
-32
-70
-58
-20
-114
-62
-22
-78
-46
-85
-18
-84
-8
-134
-5
-25
-71
-104
-2
-135
-24
-11
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-10 0.17
-12 -0.15
-13 -0.15
-14 0.4
-15 0.05
-16 0.35
-17 -0.15
-18 -0.15
-19 -0.14
-2 0.31
-20 -0.15
-21 -0.15
-22 0.06
-23 0.57
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 -0.15
-32 -0.15
-34 0.15
-37 0.15
-38 0.15
-39 0.27
-4 -0.23
-40 0.37
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-49 0.15
-5 -0.42
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.49
-7 -0.71
-8 -0.2
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 3 donor
-1 33 hydrophobe
-1 6 donor
-5 2 4 5 8 10 rings
-5 3 7 11 12 16 rings
-6 15 20 21 27 28 29 rings
-6 19 24 25 30 31 32 rings
-6 9 11 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A3B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.5653
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10673678 19 18270120098515083085
-11479125 193 18410859832901813793
-11505856 67 15840726062219001137
-12633257 1 15357701919961264766
-12788726 201 16771822135947729027
-13583140 156 18045241369772979698
-13627167 48 18126030349662877748
-13911987 19 17704073993391018519
-14114206 34 17131569300735152232
-14289585 56 15103837462904711797
-14468879 13 18187085065646449457
-14713325 29 18262520420188523067
-14739800 52 16881309279212536325
-14790565 3 18410009979179446470
-14932702 115 17846489327351590265
-15274700 147 16456878463275256620
-16067690 210 17677033754994554980
-20715895 44 17837766725968184989
-21033648 29 16878801374355880509
-21049683 271 17912077567409192471
-22122407 14 18333733529034810600
-22907989 373 17489312940809005907
-23559900 14 17844236337690240198
-27425 322 18041840585341427969
-2838139 119 18118677721843578853
-3552219 110 17771081667967267155
-376196 1 18408041823359647290
-4173938 77 18196674924744921700
-469060 322 17685234041468185931
-6034566 193 18129963237903167809
-6523845 18 17904807497662487750
-6609424 69 15173388213201811936
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-643.37
-13.04
-5.8
-2.45
-10.17
-4.34
-2.96
-15.43
--5.06
-7.28
--2.36
--3.56
-0.48
-0.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1419.135
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006010.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006010.sdf
deleted file mode 100644
index ccbde963cbbf50416b8641d6f784da8a69b8b505..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006010.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830694
-  -OEChem-10062121553D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -6.8741   -1.3582    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3440    1.8028    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.0379   -0.8826    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4371   -1.8786    1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4390   -1.8788   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0464   -1.1268   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7182    0.4129   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0491   -2.1150   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4576    1.1752   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5677    0.0789   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1503    0.1208    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8523   -0.4076   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2346   -0.7813    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3805    1.5071    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6581   -1.7813   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5238   -0.2558    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6803    2.0052    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7530    1.1223    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7804   -2.5843   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6429    0.0317   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8712    1.2375   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9152    0.1884   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4554    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5952    1.3956   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8440    2.5657    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6889   -1.0877    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5816    2.2413    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7126   -2.2974   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8707    1.4142    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8360    3.0809    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6921   -3.6660   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9805    2.0733   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8646    3.4041    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6782    1.4509    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3398    3.5318    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 19  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 34  1  0  0  0  0
- 25 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830694
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-10
-19
-17
-7
-13
-26
-16
-20
-18
-8
-4
-21
-22
-14
-25
-2
-12
-9
-6
-11
-3
-24
-15
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.62
-12 0.12
-13 0.31
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 0.18
-19 0.16
-2 -0.18
-20 0.69
-21 0.43
-22 0.17
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 10 21 22 23 24 25 rings
-6 11 13 14 16 17 18 rings
-6 8 11 12 13 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.8185
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17762337316927835143
-10595046 47 18265895950417894404
-10835480 77 18271239525526987096
-11315181 36 17632860836861851081
-11405975 8 18410011061368805936
-11524674 6 17203609302734527319
-11719270 70 17918274233910860822
-11796584 16 18342740728326935918
-12107183 9 18265048029526717768
-12166972 35 18408888459733888341
-12236239 1 18260547840187801833
-13073987 5 18337672026555624112
-13167372 99 18413390921126009513
-13167823 11 18337951294156722714
-13533116 47 18272370893169173432
-13785724 45 18052822451745767606
-14251764 18 18407758149380169404
-14341114 176 18408889567787464765
-14933364 13 18409450301479765045
-15183329 4 18412267216131655664
-15196674 1 18410574023964555268
-15419008 42 17985264062728507932
-1577012 14 18411701006388130197
-17844677 252 18410580604012877240
-1813 80 16805320020060247772
-19611394 137 17969798552328489371
-19958102 18 18334006203365309639
-20281389 69 18408604777502151049
-21065198 57 18267021833187020248
-21236236 1 18340768230515558293
-21267235 1 18408327709256675763
-21279426 13 18411700963184931508
-21315763 28 18411135848842409791
-21315764 268 18337104661344895221
-21859007 373 17896311416485058389
-23536379 177 18410855477339907081
-23559900 14 18343014501825515224
-23569943 247 17387117685777761874
-2838139 119 18411695462075942261
-3004659 81 18408887335200659632
-335352 9 18410856546818431973
-350125 39 18336544932800873353
-3545911 37 18410293601666334261
-4073 2 18042126625667576642
-4197921 191 18335706078069382029
-4214541 1 18410856576830455108
-5104073 3 18411138069182078184
-559249 180 18411416198395322539
-59755656 215 18338518542902922182
-59755656 520 17168144542469588787
-6299153 45 18339646616305842449
-9965369 4 18410572864507982401
-9995097 60 18413389830404458086
-9996256 80 18411981390627471591
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.19
-20.43
-2.75
-0.65
-5.07
-0.04
-0
-1.59
-0
-0.16
-0
-0.25
--0.1
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1061.69
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006156.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006156.sdf
deleted file mode 100644
index d54ef4eda81a7b518021717d83be4ff661539e96..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006156.sdf
+++ /dev/null
@@ -1,337 +0,0 @@
-5018815
-  -OEChem-10062121563D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-   -3.3428   -1.3838   -0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8600   -2.8143    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0345    1.3439   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3246   -0.1923   -0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2343    0.9325    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2487   -0.7550   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2319    1.8307    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1841   -1.2631    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0125    0.9972   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9859   -2.5271   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9189   -1.5233    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8901    0.6461   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8279    1.6422    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9143   -0.2973   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8587    1.1602    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4098    0.2920    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9682    0.0919   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9077    1.6014    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3679    2.4509    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0092    2.6622    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5697   -0.5045   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0543    0.7699    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4008   -1.6756   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4555    1.0970    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6554   -1.9116   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3694    1.2193    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9054   -3.2894   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5953    1.5651    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7833   -3.7939    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3392    1.6287   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2374   -0.9849    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2920    1.7290   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0287   -2.3144   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7800   -3.2482   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0402   -3.0345   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6008   -2.2889    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8956   -1.8700    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0672   -0.6139    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3071    0.1354   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3059    1.5572   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7366    0.0027   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2416    2.5979    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6722    1.0306    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1999    1.8481    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7969    1.7621    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2771   -0.9396   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0397    3.3021    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3807    3.6800    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3223   -1.2175   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1829    1.0777    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7896   -3.8468   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5468    1.7450    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4997   -4.7759    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9448    1.8504   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5018815
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-20
-21
-4
-17
-40
-23
-35
-16
-30
-19
-22
-42
-2
-25
-9
-38
-28
-32
-26
-6
-10
-43
-33
-24
-13
-44
-36
-5
-12
-18
-39
-7
-14
-3
-1
-34
-41
-29
-37
-31
-15
-27
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-14 0.69
-15 0.12
-16 0.31
-17 -0.15
-18 0.31
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.36
-22 0.36
-23 0.09
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.01
-3 -0.28
-30 -0.01
-4 -0.66
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.55
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.62
-7 -0.62
-8 0.3
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 8 10 11 hydrophobe
-3 9 12 13 hydrophobe
-5 2 23 25 27 29 rings
-5 3 24 26 28 30 rings
-6 15 16 17 18 19 20 rings
-6 6 7 16 18 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-004C94BF00000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.4777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.948
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18267303123760212280
-10673678 19 17897739879626704692
-10835480 77 18335415760313892557
-10906281 52 18187659041087063024
-11135926 11 18339631317806465870
-11408170 132 18262518066088191797
-11475781 23 17313652747047417813
-117089 54 17695637247008247118
-11719270 70 18409162234398025346
-11796584 16 17749384876013422033
-11963148 33 18337101371658649522
-12107183 9 17838908035880576353
-12516196 113 18272089430734830505
-12730499 353 18413111688860198976
-12788726 201 17489315152664370649
-13073987 5 18341618096794916033
-13140716 1 18054220210023056272
-13383665 225 17968956184134564508
-13533116 47 18271240530543318888
-14461889 52 18334857246882164954
-15183329 4 18409726266693968881
-15537594 2 18130784589852124374
-1577012 14 17988922250469445173
-17492 89 18267303128197370466
-18335252 98 18335426794000343467
-21033650 10 16444473368909236277
-21279426 13 18261954051451793927
-21521721 280 18127697234881028824
-22149856 69 18339939155065638249
-22224240 67 18270394014549949296
-22311459 1 18411417354084786872
-22956985 138 17972021558761154066
-23081809 10 17917707968748659781
-23522609 53 17987821630128957225
-23559900 14 18411411839626067985
-24771750 20 17681849723092714365
-25222932 49 18272086157848341398
-25269216 80 16226632748553393563
-255183 451 18056484950863394166
-3004659 81 18187927231381806294
-314194 84 18343017809346069143
-3178227 256 18269561692484379160
-4073 2 18260271858558802091
-4093350 32 17417819422201265462
-46194498 28 17676206922023030444
-5104073 3 18200596886672885584
-5109719 28 18128536153552467216
-59755656 215 18411418431962867940
-6086070 43 16916776358854708673
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.85
-20.05
-3.57
-1.01
-17.46
-2.85
-0.04
-1.65
--1.16
--3.82
-0.13
-1.01
-0.02
-0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1271.193
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006188.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006188.sdf
deleted file mode 100644
index a1eaaeef302343d6ca36ccdd3bca21cb1a44ea20..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006188.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-49830487
-  -OEChem-10062121563D
-
- 58 60  0     1  0  0  0  0  0999 V2000
-   -0.6980    2.8652   -1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8626   -1.8410    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2242    1.9840    0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0210   -0.6247   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5542   -4.7859    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4127   -1.1686    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5741    2.4967    0.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.1197    0.2189   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9585    1.6001   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5612    1.5383    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1166   -2.0608    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3652    2.2054   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2697   -2.7010    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4001   -0.3304   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5191    0.5016   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9367    2.8470    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0774    2.4321   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3577    1.8829   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7588    0.2749    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2726    1.9177   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2076   -4.2253    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8472   -0.0675   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6681   -0.6091    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1817    1.0336   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3795   -0.2297   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8873    0.6568    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0883   -1.3418   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1401    0.0668    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3770   -1.8425   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8085   -2.6936    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5884    3.4361    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6432   -2.3347    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6733   -2.4691   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9041    1.3927    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9023   -0.2142   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8188   -2.4193   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8362   -2.2925    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5282   -1.4014    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8756    1.9778    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9541    3.2483    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2490    3.6030    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9659    3.5099   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1995    2.5671   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2063   -0.0356    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1293    2.8979   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6491   -4.6432   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6890   -4.5140    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7349    1.3299   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1001   -0.8662   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7627    1.6423    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3327   -1.9489   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4998   -5.7946    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0767   -4.4185    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9836    0.5868    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6194   -2.8283   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8182   -2.2704    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4941   -2.9459   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8372   -3.6301    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 52  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 19  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 38  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 30 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830487
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-149
-91
-63
-129
-10
-67
-113
-138
-82
-60
-156
-162
-150
-47
-84
-54
-25
-157
-23
-174
-169
-43
-20
-110
-77
-120
-99
-80
-7
-46
-132
-112
-61
-124
-175
-168
-58
-145
-12
-144
-94
-92
-160
-153
-79
-22
-176
-130
-115
-66
-163
-155
-104
-55
-56
-96
-42
-21
-133
-28
-86
-30
-97
-109
-64
-57
-142
-35
-33
-90
-40
-165
-39
-152
-31
-107
-45
-62
-179
-75
-95
-134
-32
-114
-164
-154
-16
-101
-38
-50
-19
-18
-146
-103
-140
-68
-59
-87
-100
-119
-76
-81
-141
-105
-170
-102
-14
-172
-148
-72
-85
-98
-71
-128
-135
-29
-48
-69
-34
-93
-65
-131
-151
-127
-108
-143
-118
-83
-126
-73
-15
-36
-106
-178
-173
-123
-88
-116
-5
-166
-158
-9
-111
-8
-41
-159
-139
-177
-26
-37
-74
-161
-117
-24
-70
-27
-78
-89
-51
-49
-53
-13
-125
-6
-52
-171
-137
-136
-17
-167
-44
-147
-3
-121
-11
-122
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.57
-10 -0.14
-11 0.37
-12 0.54
-14 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.27
-23 0.08
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.16
-29 0.16
-3 -0.73
-30 0.28
-34 0.37
-35 0.4
-38 0.15
-4 -0.87
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.99
-50 0.15
-51 0.15
-52 0.36
-53 0.36
-54 0.15
-55 0.15
-6 -0.62
-7 0.44
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 10 19 20 23 24 25 rings
-6 6 22 26 27 28 29 rings
-6 8 9 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.8465
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18409729577707624170
-11007060 377 18336273388184716552
-11135926 11 18336541600291406317
-11578080 2 16843302744068491282
-11756154 67 18408327679492403412
-12166972 35 17968380151430618893
-12645989 146 18125442162228898071
-13782708 43 17988079985823246350
-14117953 113 18334573500100207749
-14211702 104 18343309145525441830
-14866123 147 18410008836703055242
-15021287 119 17313107475253031854
-17627616 140 18116427042642759755
-18681886 176 18335693953408315256
-19958102 18 18339082571484160502
-20028762 73 18272649039135137222
-20775438 99 16689595545602267487
-21236236 1 18342740676285980184
-22393880 68 18113889464642850717
-23559900 14 18340195363019492457
-3383291 50 18410855490246564363
-563151 97 18122903136339700621
-59755656 215 18339079294661529398
-6376802 137 17846784031085944873
-6431902 208 18343863312101820719
-9896288 288 17988089872627342049
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.72
-16.46
-4.52
-1.1
-19.22
-4.32
--0.19
-5.22
-0.49
--5.07
--0.6
--1.28
--0.82
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1247.656
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006237.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006237.sdf
deleted file mode 100644
index 793812f5b9e5092dc8cbfbb6ae9da105ed868402..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006237.sdf
+++ /dev/null
@@ -1,580 +0,0 @@
-23433004
-  -OEChem-10062121563D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-   -6.2984   -0.3899    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2534    1.1874    0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5925    3.4958    0.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6901   -2.0516   -0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3747   -1.6045   -0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7526    0.0648   -0.9167 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1412   -1.2752    0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5910   -1.8648    1.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7683    1.4875    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4016    2.4240   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4457    2.2598    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0786    3.1956   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5157    0.4525    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9506    0.0474   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3293    4.2291    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9170   -0.8328   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4589   -2.4183   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1971   -2.0085    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3656   -3.6273    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9015   -1.1066   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9725    0.6898   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8223   -0.1662   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0271   -3.1896    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1370   -4.0089    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1750    0.1836   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3929    1.8937   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6194    1.3878   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7423    2.2262   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0942   -0.6807    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5979    0.5528    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5121    2.0667    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1870    3.0646    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6653    2.2223   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1468    2.5023    2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6613    1.6195    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3352    2.6160   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2465    4.1307   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3074    1.0580    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4073   -0.4437    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2132    0.9050   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8833   -0.5253   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0048    4.4923    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4652    3.6519    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4540    5.1710    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9970   -0.2730   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3131   -1.1085   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4653   -2.6970   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2326   -4.2670    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1045    0.4115   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9321   -3.4869    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0446   -4.9429    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7096    2.5432   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6588    1.6945   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1143    3.1556   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2042   -2.4981    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6224   -2.1540    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 55  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 48  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23433004
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-137
-116
-271
-129
-82
-182
-219
-110
-79
-232
-256
-76
-250
-195
-77
-148
-201
-216
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-27
-242
-28
-123
-12
-46
-162
-98
-180
-127
-47
-124
-196
-48
-115
-191
-207
-194
-167
-62
-87
-71
-173
-172
-80
-166
-174
-133
-29
-101
-145
-239
-88
-7
-258
-185
-225
-72
-149
-106
-15
-95
-285
-128
-283
-159
-24
-154
-97
-231
-52
-151
-226
-293
-57
-208
-247
-246
-32
-138
-38
-278
-235
-120
-181
-113
-56
-146
-26
-175
-42
-236
-134
-35
-108
-111
-140
-144
-63
-112
-102
-143
-158
-39
-237
-223
-109
-289
-230
-156
-183
-130
-273
-224
-142
-31
-126
-105
-65
-94
-199
-238
-78
-66
-96
-153
-59
-157
-286
-49
-222
-160
-161
-253
-118
-276
-100
-186
-197
-13
-184
-264
-169
-209
-67
-136
-73
-170
-64
-8
-255
-211
-53
-44
-188
-30
-121
-69
-249
-288
-254
-104
-178
-2
-215
-150
-84
-212
-22
-204
-189
-89
-36
-177
-221
-132
-11
-206
-164
-291
-58
-70
-294
-229
-99
-214
-107
-122
-74
-91
-240
-165
-10
-176
-218
-19
-220
-279
-203
-233
-103
-135
-210
-269
-192
-274
-171
-272
-86
-114
-75
-125
-50
-265
-139
-33
-4
-23
-20
-193
-282
-55
-147
-292
-198
-268
-155
-90
-6
-152
-9
-163
-43
-243
-119
-141
-227
-270
-261
-45
-200
-263
-85
-259
-3
-17
-54
-284
-41
-14
-92
-281
-190
-5
-40
-290
-187
-37
-131
-287
-257
-60
-179
-51
-18
-217
-262
-83
-202
-117
-244
-245
-213
-168
-61
-275
-280
-251
-267
-81
-25
-252
-205
-68
-34
-277
-266
-228
-260
-21
-241
-93
-234
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 0.27
-11 0.27
-12 0.27
-13 0.27
-15 0.27
-16 0.37
-17 0.41
-18 0.36
-19 -0.15
-2 -0.81
-20 0.13
-21 -0.15
-22 0.23
-23 -0.15
-24 -0.15
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.54
-3 -0.81
-4 -0.87
-47 0.4
-48 0.15
-49 0.27
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-56 0.37
-6 0.03
-7 -0.57
-8 -0.8
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 8 donor
-3 6 7 20 cation
-5 6 7 20 21 22 rings
-6 2 3 9 10 11 12 rings
-6 21 22 25 26 27 28 rings
-6 5 17 18 19 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-01658F2C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.1878
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18261684752543733654
-10190206 1 18194992694399108124
-10675989 125 18339638937263759800
-11578080 2 16444729564167164439
-11595378 159 16805597054088077679
-11646440 116 18272933813189588680
-12769317 202 18337946810052662342
-12788726 201 17550662210514858645
-12925494 130 18265891355367974609
-13402501 40 18410012165170223556
-13561361 72 18118967137904148451
-13583140 156 18410568458172243503
-140371 6 17400915298107079175
-14114211 80 18052843595236301916
-14931854 50 18268713801557668828
-150020 26 18264745745117213521
-151778 21 18194119839831041320
-15210252 30 18333736784815817268
-17093844 170 18340476799763048704
-1768 85 18270124655180004569
-18608769 82 18336553831709736998
-19930381 70 18410571786355218025
-23558518 356 17766540723277036734
-23559900 14 18042965376766861183
-3298306 158 18410004442534032989
-3524813 1 18335420162538923918
-508706 21 18336539529363074886
-5104073 3 17897451592889410331
-5265222 85 18191030212842838964
-552612 73 18117278056780503077
-5776283 40 18046365269079630876
-59755656 215 18407755933266787141
-7471813 234 17692788421080383118
-7808743 9 18044101370226365390
-9777508 108 18193277622535413042
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-556.07
-10.44
-5.16
-1.42
-9.3
-0.18
--0.1
-0.23
-0.73
--3.73
--1.63
--0.36
-0.62
-2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1197.342
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006263.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006263.sdf
deleted file mode 100644
index 1b12872ebe677484aed8ef611430c5534e5a8a4a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006263.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-49830739
-  -OEChem-10062121563D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-   -2.9607   -1.7144    0.1910 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0870   -1.9155    1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9633   -2.3298   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5059   -2.1097    1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6118    0.3719    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3676   -0.5210   -1.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3788    4.1795   -0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2585   -1.7038    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8117   -0.4459    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1944   -0.8981   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7882    0.0331   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5890   -0.8566    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1188   -2.1496   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3403   -1.7445   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7813    0.7373    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1537    0.2973   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1659    0.5322   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2744    0.9109    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0299    1.9092   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1383    2.2879    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5162    2.7872   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6495    1.6429    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4490    0.6995   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5522   -2.0673    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2901   -0.5060    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4997   -2.8316   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6266   -2.1062   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7860   -0.1304   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7552    0.5439    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5440    2.2860   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5196    2.9618    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8183    2.5871    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1795    1.8815    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6124    1.1686    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2912    0.3657   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5651    0.2478   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4985    1.7856   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7320    4.8161    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9284    4.5427   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 11  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830739
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-21
-7
-25
-29
-20
-30
-18
-4
-15
-5
-8
-26
-28
-2
-17
-22
-3
-13
-9
-23
-6
-24
-19
-11
-32
-10
-14
-31
-12
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 1.45
-10 0.31
-11 -0.01
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.17
-16 0.17
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.1
-22 0.14
-23 0.14
-24 0.42
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-38 0.4
-39 0.4
-4 -0.76
-5 -0.62
-6 -0.62
-7 -0.9
-8 0.2
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 7 donor
-6 11 17 18 19 20 21 rings
-6 5 6 9 10 15 16 rings
-6 8 9 10 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.4511
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.806
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18190737541144343627
-10165383 225 18129398024438560857
-10498660 4 18336817624464170221
-10646746 165 18411136931442953450
-10670039 82 18334868246662837532
-11595378 159 18040994055291433898
-12173636 292 18265330608542235709
-12403259 415 18060142072233422688
-12596602 18 16805609238968266712
-12670546 56 18188194486291590522
-128993 33 17976543806339411877
-13944108 23 16536237282329939484
-13965767 371 17389657480069951693
-14081887 123 18408036320973251909
-14739800 52 17898563440164926576
-15183329 4 17530686507755277678
-15849732 13 17987801942942903303
-15961568 22 17977660145792160432
-17357779 13 18128238177279223559
-18186145 218 17346599694699500714
-18981168 100 18268984285422774787
-21033648 29 18060132180981937984
-22182937 141 18341618062192811897
-22956985 138 16238714482286839690
-23114952 82 17987248724324785902
-23402539 116 18264767834530077167
-23557571 272 18336276729094201087
-3268164 11 18339917216267188167
-3524813 1 18201720703578377666
-469060 322 18042140872105700841
-5252454 2 18193000322229548945
-574716 61 14261063350602345112
-5895379 119 18261970608619630308
-621550 34 18272662263524343279
-6287921 2 18200603621255620516
-633830 44 16343712049260730634
-7399639 24 18129940203730139502
-7808743 9 18335147436131624092
-9925002 15 17409079644447423095
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.52
-9.15
-3.41
-1.49
-8.78
-2.13
-0.03
-3.73
-0.51
--4.21
--0.45
-0.55
-0.06
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-960.927
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006276.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006276.sdf
deleted file mode 100644
index a97483962fa3e7ed5b5a9385dbddaf2d8d3f3158..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006276.sdf
+++ /dev/null
@@ -1,289 +0,0 @@
-49830552
-  -OEChem-10062121563D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    1.9778    3.0424   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4678   -3.6294    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1716    0.4587   -0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3477   -1.5906    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3000   -1.2940   -0.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7171    2.0356    0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3921   -0.6977   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5375    0.7259   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8503   -1.9960    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5343   -0.2143    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0057   -0.5009   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9246   -1.5448   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2580   -2.4253    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9265    2.0799   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1003   -3.0477    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4676   -2.8276   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8819    0.2081    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2576    2.4876   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2426    1.5443   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1105   -0.1775   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2383    0.0865   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7850    0.6639    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4182    3.6702    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0016    1.1955   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6133    1.7471    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6232    1.2934   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3623    0.5097   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2158   -2.1004    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2052   -4.0781    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1551   -3.6672    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6769   -0.5154    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5246    3.5329   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2856    1.8396    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8106   -2.0711   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5209   -0.5484   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9283    0.4897    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9932    2.9332    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1781    4.2661    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6181    4.3383    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8909    1.4453   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4062    2.4308    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 24  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 27  1  0  0  0  0
- 12 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830552
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-7
-16
-10
-1
-5
-11
-8
-4
-15
-9
-6
-13
-14
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-10 0.12
-11 -0.15
-12 0.1
-13 0.54
-14 0.08
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.1
-21 -0.15
-22 -0.15
-23 0.28
-24 0.16
-25 0.16
-26 0.4
-27 0.15
-28 0.37
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.15
-36 0.15
-4 -0.55
-40 0.15
-41 0.15
-5 -0.6
-6 -0.62
-7 0.1
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 6 20 21 22 24 25 rings
-6 7 9 11 12 15 16 rings
-6 8 10 14 17 18 19 rings
-7 3 4 7 8 9 10 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-41
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A9800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.3714
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.909
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17760926238880672066
-10439779 11 18196357329367078032
-1100329 8 18411138065261721616
-11578080 2 14130211584705176340
-12107183 9 18335973204209002394
-12633257 1 18261096496484865234
-12769317 202 18338222821799336845
-12925494 130 18410008879879023017
-13140716 1 18263356066010349138
-13583140 156 18187091667528356259
-13590594 115 17834120744751629666
-13785724 45 17835237848835085818
-13878862 14 18117255001137160501
-14466204 15 18410850005979119360
-14739800 52 17917129663791258106
-14767858 380 18200578303436053151
-14790565 3 18264495151393522228
-14848178 96 18411133658345752865
-15238133 3 18335706100393285164
-15352361 1 8898975420778584757
-15475509 35 16226607351741970418
-15475509 8 17769956588066706542
-1601671 61 18408884044839057444
-16760501 71 18410302398017670305
-20157964 124 18409727327587398679
-21033648 144 18261105258587473263
-21298829 104 18342176639869902721
-21315763 76 18411127031306173709
-21421861 104 18041266678852296058
-21860390 5 18272656705466852167
-22122407 14 18122917430555234697
-23558518 356 17755580786875860146
-23559900 14 18272935990459173326
-23845131 108 18186519917161149867
-245318 6 18042421277298425397
-283562 15 17903069276721321499
-335352 9 18410011031794866374
-34797466 226 15123207958804259963
-350125 39 18335983056589354212
-3680242 22 18261384534451082106
-4409770 3 14813635636772114727
-474 4 18410291398168925883
-5081480 168 17270082399393769063
-5104073 3 18187078481546416482
-513532 50 18060145297680308366
-543358 83 18411418397539897422
-59124914 9 18409729594892430504
-59755656 215 18340494387558609060
-6034566 193 17825688899463430676
-6328613 192 18264496251200698692
-633830 44 18340767139156483542
-8272917 22 18410573968399298342
-9981440 41 18193832871849252355
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-12.43
-4.2
-0.81
-11.07
-0.44
-0.06
--8.81
--0.35
--2.55
-0.54
-0.62
--0.22
--1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1068.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006299.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006299.sdf
deleted file mode 100644
index a87d08bc9c4112547e7255152e950e22a65ccc52..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006299.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-11537005
-  -OEChem-10062121563D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    5.6493    2.1287    0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4420    0.3742   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6130   -1.4999   -0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2333    0.4394    0.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0094   -1.7674   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9072   -1.0616    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4854   -0.2825   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1628    0.0048   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9102   -0.4328   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0871    0.9756   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2227   -1.3970   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4257    1.1192   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5614   -1.2533   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5514    0.1532    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3642    0.2187   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2716   -1.6954    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1979    0.8747    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1051   -1.0395    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5682    0.2455    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9970    1.3426    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4446   -0.8933    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3356    1.4345    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7632   -0.7015    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2321    2.7131   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2521   -1.4740   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1527   -2.8524   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1656   -2.0897   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5301    1.8559   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8013   -2.3977   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8596    2.1129   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0895   -2.1450    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0501    0.6590   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9151   -2.6953    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3930   -1.5290    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2170    0.7515    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3489    2.1866    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1706   -1.8358   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7325    2.3382    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5016   -1.4840    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1460    2.8517   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6054    2.1473   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6826    3.7097   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 22  2  0  0  0  0
-  4 23  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11537005
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-23
-13
-8
-21
-6
-11
-12
-9
-25
-19
-20
-2
-10
-5
-15
-24
-7
-26
-22
-27
-16
-3
-4
-17
-14
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.28
-27 0.37
-28 0.15
-29 0.15
-3 -0.73
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-5 0.44
-6 -0.14
-7 0.09
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-6 4 14 20 21 22 23 rings
-6 6 15 16 17 18 19 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B00A6D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.8572
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18410015446688566747
-10378564 45 10303816471232870906
-10670039 82 15482406278473638736
-10693767 8 9511466589124931492
-10730089 47 11169913905019064793
-11724838 91 18410568530996737582
-11796584 16 12901555640907286072
-11991303 11 13542452177552460989
-125118 31 18131074779966766769
-12596602 18 18334858303438708667
-12661589 4 12180427788704411353
-12670543 26 9439404623179002519
-13533116 47 17458624484851576994
-13668630 136 13479132359332801130
-13782708 43 13984957250879312697
-14251752 14 8286209340298132715
-14251764 18 18341332271300988945
-14251764 75 18048879886521874116
-14341114 328 18409160043906591010
-14347332 77 8069759476569058319
-14528608 73 13542457657413044079
-14931854 50 10015587272487975480
-15188451 53 15791721984684354568
-15475509 35 16588292849251147218
-15475509 8 9583519828614608291
-15575132 122 14333132940694959891
-16760501 71 18341895229079980113
-16992610 120 17679037126644418692
-17134984 74 11097866185443604376
-17980427 23 18341327898560130479
-1813 80 16298386846963427958
-18222031 100 13695870290523598598
-190975 80 18187930629318005795
-19377110 9 18342170089996647543
-19958102 18 9727349091921517177
-2026 5 14345793843027630809
-20567600 234 18413670223012304861
-20567600 247 12324242784446473641
-21130935 74 18334863788455577347
-21315764 119 11455895771143901665
-21344244 78 16370724851021655076
-21637258 2 14923947864501355979
-21641784 216 14979969029602986235
-21792934 111 17749390339681886069
-21859007 373 17386553662535989077
-22061861 79 12901552338478401003
-221357 26 12103853358440081962
-2215653 11 8574708018123639138
-23559900 14 18200325307712651902
-2838139 119 16558456500849522001
-2916195 48 17775002354569193267
-29717793 49 10231757786246739590
-3472631 163 14979661235208687400
-34797466 226 17131844165798742141
-3663271 9 18335422374447224283
-4058900 60 12894809012638495869
-465052 167 14273462452834228690
-5104073 3 18187943802161823473
-5718773 13 13479678799796070312
-6438161 24 8718553774733374628
-6443934 186 18334859458726966288
-86090 222 16009595638346354818
-8988823 20 15502381149233839382
-960060 61 9799405655367565402
-9862260 156 13470418734441880412
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-472.21
-19.19
-2.03
-1.53
-12.5
-0.74
--0.24
-5.01
--9.82
--2.54
-0.15
--1.72
--0.06
--1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.799
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006439.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006439.sdf
deleted file mode 100644
index b2fc690c18736a5064e148ed2105ed27d5069aaa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006439.sdf
+++ /dev/null
@@ -1,307 +0,0 @@
-49830279
-  -OEChem-10062121563D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -0.9235    4.9275    0.3787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5940    0.3131    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3170    0.5339    0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7245    2.4641    0.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0609    0.4948   -1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6128   -1.6893   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5236   -1.1346    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7180   -1.7528    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4615   -1.5929   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0377   -1.5568    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7857   -1.3965   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9476   -2.0467   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4975    1.1395    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7305    1.3696   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9976    0.7434   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4864   -0.5223    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6308    2.7445    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7747   -0.6464   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6339    3.2407    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9880    1.3465   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9876   -1.5919    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8144   -2.6979    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0809   -2.6894    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6209   -1.4776    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8064   -1.3308    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5411   -2.8292    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2086   -2.6611   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6654   -1.0780   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8343   -2.1004    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3234   -0.4985    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9843   -0.3253   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7101   -1.8243   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8209   -3.1363   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8867   -1.8316   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4897    0.7664    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4776    3.4109   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0391    2.2975   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9295    0.6786   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9953   -1.5722    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4742   -3.5482    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7389   -3.5435    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 13  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830279
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-16
-15
-40
-20
-38
-8
-17
-39
-45
-11
-24
-30
-35
-41
-28
-14
-18
-13
-50
-5
-32
-26
-29
-27
-22
-34
-10
-12
-44
-37
-47
-43
-36
-31
-25
-42
-7
-3
-49
-23
-4
-52
-51
-21
-6
-19
-46
-2
-48
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-13 0.72
-14 0.36
-15 -0.05
-17 -0.15
-18 0.11
-19 0.49
-2 -0.87
-20 -0.3
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.62
-35 0.4
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-5 0.03
-6 -0.57
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 2 3 4 13 cation
-5 5 15 16 18 20 rings
-6 3 4 13 14 17 19 rings
-6 6 16 18 21 22 23 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.8038
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18266465291451632506
-11578080 2 17917132953631394009
-12107183 9 18271259287483172075
-12553582 1 18340206387835888051
-12788726 201 18193831553373283473
-13004483 165 18341887481232894873
-13140716 1 18339643330402711697
-13533116 47 18050851319602465467
-13540713 5 18043824091596174340
-13631057 29 18411985733124101524
-13757389 114 17762355617234468164
-138480 1 15023586269176594353
-13911987 19 17754758331030833260
-13955234 65 17837214045350439441
-14178342 30 18118953703704973314
-14251757 17 17095505293616311311
-14767858 380 18191041169398856684
-14787075 74 18199753720970355216
-14866123 147 17977945683728156059
-15042514 8 18267873783174453913
-15099037 8 18335422305580028056
-15537594 2 18269284610926870183
-17492 89 18265337214097058882
-1813 80 18129954476074782389
-19319366 153 18117843424462713742
-20028762 73 17476917957546743469
-20291156 8 18411419513925322355
-20626108 58 17773866679185163279
-20645477 70 18114742766890374163
-21250096 35 18411416241482080655
-21478907 32 18410293575791159001
-21634736 98 18262245426233137318
-221357 26 18261663857749631439
-2255824 54 17981327008195470021
-235170 7 16877938382092458063
-23598288 3 18267313018842291572
-23622692 118 18338232666101704070
-23728640 28 17979633433707572497
-2871803 45 18333734649641635518
-3004659 81 18113051627796918410
-3091708 16 8992254156052845329
-314173 41 18267592488327653463
-4017518 198 17045125399964189478
-46194498 28 17024592411563087551
-463206 1 18336547238919477083
-59025328 239 17554283216344309605
-59682541 52 18193251192271719983
-7164475 11 18337673018872391548
-7471813 234 18410001140057869966
-7970288 3 18341611542290765911
-79837 15 17693382135668501793
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.29
-9.42
-4.73
-1.15
-3.12
-6.04
-0.23
--10.2
-1.56
-0.22
--1.06
-0.59
--0.53
--1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-979.798
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006450.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006450.sdf
deleted file mode 100644
index cddcf1ae84bea7c13d8b125f0186e6c2fef45e96..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006450.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-49830337
-  -OEChem-10062121563D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -0.6798   -5.0720    0.6980 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2520    1.0214   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9717    0.5632   -1.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4575   -1.2592    0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4145    2.5192   -0.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8758   -3.0198    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2439   -0.3081   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0302    1.4726   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6421    0.8803    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4393    0.0849    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1853   -1.2281   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5558    1.4862   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7213    1.3989   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0801   -0.4778   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1335   -0.7885   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9201    0.0325   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1183   -1.7156    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2142    1.5889    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4747   -2.5625    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1198    2.8764   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4178   -3.4102    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8975    2.7567    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9594    3.1605    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7394    1.8195   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5983    2.1842    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7192   -0.2600    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8550   -0.6254   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9925    0.7848   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8509    1.1508    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1250   -1.2412   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7022    0.6951   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3011    0.2536   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3806    1.2465    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1388   -1.9806    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4952   -2.9343    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7251    3.5956    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8675    3.2277   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2103    2.8648   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6042    3.3383    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5034    4.0688    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 17  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830337
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-15
-32
-9
-27
-23
-24
-16
-10
-14
-8
-29
-30
-11
-18
-4
-25
-21
-13
-26
-7
-12
-17
-20
-31
-33
-3
-2
-34
-5
-22
-19
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-10 0.06
-11 0.05
-13 0.11
-14 -0.3
-15 -0.15
-16 0.57
-17 0.43
-18 -0.15
-19 -0.15
-2 -0.57
-21 0.49
-22 -0.15
-23 0.16
-3 0.03
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-39 0.15
-4 -0.55
-40 0.15
-5 -0.57
-6 -0.62
-7 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 20 hydrophobe
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 7 9 13 14 rings
-6 5 9 13 18 22 23 rings
-6 6 11 15 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02F859C100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.4841
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.783
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10291535 26 18270121352381620400
-10411042 1 17472420327676091858
-10871710 139 18271524213255227409
-10937287 8 18338801117554725842
-11049842 53 15765275234091439471
-11135609 187 18335409150554610837
-11135609 201 18342183266945782009
-11640471 11 17913768323949273963
-12107183 9 18261660499433404874
-12293681 160 18060700559299462928
-12390115 104 18337684069791712558
-12788726 201 18266445697568800259
-13140716 1 18190182291113028003
-14251764 75 17985280568441638465
-14508225 48 17550377883696675479
-14713325 29 18267313212585584842
-14739800 52 18128229334337142256
-14767858 380 18269253782242061023
-14787075 74 18412820301268170399
-14790565 3 18265899064627802028
-14849402 71 18121503445215950154
-14931854 50 18201992214347701277
-14950920 106 13262395575088318652
-15342168 16 18263929839175906941
-15513586 35 16809849054753503268
-16087824 20 18265894851909599847
-1813 80 16828966890485932231
-19784866 34 18338235959834977505
-20238998 120 17762341718446497915
-20715895 44 16255034980777704057
-20739085 24 17970919851618293742
-21304253 13 17762348311421868043
-21756936 100 18342461460540954618
-2255824 54 17907574727584909543
-22956985 138 16029299346314848346
-23522609 53 17485647058281212977
-23845131 108 18261962838897113155
-283562 15 18336262457250679627
-38570 142 18055655939726536828
-394222 165 18123183511667653531
-4258327 124 17459476730758717948
-4409770 3 18192147311760382907
-474 4 18193835942782438947
-5104073 3 17968088751454251082
-531348 171 17775008994725783654
-57634706 229 18269578124913150648
-6034566 193 18260844712300911900
-6058803 2 17840291234973104783
-6299153 45 18337102364454490944
-6327066 14 18261101980873376652
-633830 44 18270117881605330158
-7288768 16 18187653487351263371
-77188 2 17256249770006947827
-7808743 9 18409447024989287712
-9981440 41 18408881815524574531
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.41
-12.17
-5.22
-1.11
-27.15
-5.24
-0.04
--16.59
-1.92
--2.92
--2.06
--1.41
--0.43
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-962.3
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006456.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006456.sdf
deleted file mode 100644
index 22376804b56311a72c37746db687f1c095909131..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006456.sdf
+++ /dev/null
@@ -1,440 +0,0 @@
-49830305
-  -OEChem-10052120443D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-    1.9786   -5.1491   -0.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2065    0.0557    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7448   -1.3245    1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3549   -0.7913    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6050   -3.0777    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1754    0.7364   -1.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3373    2.8169   -0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9089    0.5150    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0640    0.0683    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5389   -0.2530    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8330    0.3480   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1675    0.1717    2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4529    0.7622   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8333    1.0750   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2331    0.6599   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4567   -1.7495    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8711    1.7057   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1435    0.4095   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5164   -1.2412   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4857   -0.2351   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7895   -3.4574   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7921   -2.5754   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7208    1.0325   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3953   -0.3896   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7800    1.6124   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1574    1.7692    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6965    3.0239    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7559    3.4816    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9704    1.5762    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1821    0.5700    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2912   -0.0730    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5430   -1.3334    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7912   -0.6964   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0619    0.9534   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9143   -0.4340    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2328    1.2125    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4631    1.8464    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7101    0.5853   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1075   -0.8153   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4377   -2.0389    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9239    2.0142   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2207    1.2845   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1490   -0.2758   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2440    1.8784   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8545    1.3725   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9988    2.6624   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2243    1.3014    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1531    0.1404   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7777   -0.4153    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7320   -2.9325   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5659   -1.1870   -2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9258    0.8978   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3322    1.3870    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2959    3.6300    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1887    4.4576    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 16  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 28  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 51  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830305
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-130
-137
-163
-146
-12
-24
-126
-145
-158
-77
-76
-57
-142
-150
-123
-118
-59
-82
-36
-91
-102
-89
-86
-49
-37
-101
-61
-39
-154
-100
-134
-103
-58
-110
-113
-83
-147
-78
-42
-108
-74
-99
-148
-10
-135
-72
-13
-25
-28
-112
-52
-105
-140
-136
-84
-106
-95
-23
-19
-125
-151
-115
-48
-139
-29
-64
-152
-133
-92
-51
-15
-124
-96
-55
-131
-20
-68
-116
-129
-63
-50
-143
-104
-121
-160
-149
-54
-46
-26
-155
-87
-114
-153
-127
-97
-11
-132
-70
-120
-22
-40
-56
-141
-35
-144
-88
-79
-161
-128
-75
-17
-27
-14
-53
-45
-119
-90
-81
-34
-62
-159
-85
-67
-1
-9
-18
-38
-80
-122
-94
-6
-157
-138
-66
-71
-41
-5
-44
-65
-43
-33
-156
-117
-21
-60
-109
-111
-107
-7
-162
-73
-8
-32
-4
-30
-47
-98
-16
-69
-31
-3
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-14 0.27
-16 0.72
-19 0.36
-2 -0.9
-20 -0.05
-21 0.49
-22 -0.15
-24 -0.3
-25 0.11
-26 -0.15
-27 -0.15
-28 0.16
-3 -0.87
-39 0.36
-4 -0.62
-40 0.4
-5 -0.62
-50 0.15
-51 0.15
-52 0.27
-53 0.15
-54 0.15
-55 0.15
-6 0.03
-7 -0.57
-8 0.27
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 cation
-1 2 donor
-1 3 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 15 17 18 hydrophobe
-4 3 4 5 16 cation
-5 6 20 23 24 25 rings
-6 4 5 16 19 21 22 rings
-6 7 23 25 26 27 28 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F859A100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.2193
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.084
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 12901817282358364473
-10693767 8 17701270127050370446
-10883706 89 8285655259895146951
-11211813 74 18335693903034726997
-11408170 132 18200017436695400277
-12440610 7 17894640257806537427
-12661589 4 14332258936436167893
-12717326 69 9005902437492690713
-12730499 353 18410020939445674051
-12769317 202 18341621416867841954
-1361 2 18410571820878694661
-13878862 14 18261944181041779358
-14347424 109 8718824289048458999
-14528608 73 18341895190741434685
-14675020 138 18200294602990848656
-14681490 219 18201720648214301737
-14848178 96 18270691973310461640
-14931854 50 18059871575120020828
-15082195 135 18268703910284993129
-15183329 4 17703790289642967385
-15276724 80 18268431236213756149
-15475509 35 13254793499784911647
-15950262 2 16372441253144731836
-16120349 189 18189902100832289692
-20554085 129 16877936149352984017
-20567600 254 18408888468702851560
-21033648 29 17968097581231920572
-21049683 118 18188475999743600946
-21968339 14 18338796706808065434
-23522609 53 17631748080246304025
-23559900 14 17168438055638606890
-23845131 108 18336547221892653714
-44317340 157 18265892463611507269
-59682541 52 18340476756797103429
-6327066 14 18263928911679606132
-6371009 1 18342459227664727240
-70251023 43 18122624946812355475
-9555976 147 13190346721842191621
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-548.21
-17.84
-4.41
-1.68
-39.48
-4.63
-0.17
--14.3
--9.65
--9.1
-0.04
-1.42
--0.57
-2.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1166.348
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006481.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006481.sdf
deleted file mode 100644
index 5867e075a2e7e5beaa236ab37d8459f30f481fdc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006481.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-25164885
-  -OEChem-10052120443D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    3.3598    2.0404    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2592    1.4454   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9210    0.2942   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0897    1.7784   -0.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8217   -0.9796    0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3960   -0.2837   -0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3421   -2.1801   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8406   -1.1395    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8284   -2.0814   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3790    0.2628    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4046   -0.6582   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0419    1.1688    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6105    1.0634    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6475    0.2687    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5104    0.5457    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8712    0.1059    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1571    0.1676   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8299    0.6116   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4790   -0.7539    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2217   -0.8190    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5388   -1.2705    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3803    0.4130   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8417   -2.0257   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6091   -3.1857   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4536   -1.3883    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9340   -1.1702    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5081   -2.7734   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3290   -2.3892    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6661    0.9846    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8355    0.5787   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8314   -0.3741   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3222   -0.6422   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7872   -0.4035    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5870    1.3313   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4812   -1.2152    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8132   -1.9888    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5720    1.0716   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4059   -1.5963    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 33  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25164885
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-28
-61
-47
-33
-27
-11
-54
-22
-31
-35
-39
-16
-36
-45
-43
-34
-58
-40
-59
-46
-2
-29
-37
-21
-6
-62
-25
-60
-12
-56
-24
-48
-19
-30
-7
-42
-23
-44
-5
-20
-41
-57
-50
-38
-53
-14
-63
-9
-49
-10
-4
-51
-18
-8
-55
-32
-52
-26
-3
-15
-17
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 0.3
-11 0.3
-12 0.72
-13 0.2
-14 -0.15
-15 0.09
-16 0.05
-18 -0.15
-19 -0.15
-2 -0.02
-20 -0.15
-21 -0.15
-22 0.14
-3 -0.66
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 -0.41
-5 0.3
-6 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 2 4 13 14 15 rings
-5 5 6 17 19 22 rings
-6 16 17 18 19 20 21 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017FFC5500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.7765
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.689
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10447042 23 18342175549364401678
-106641 1 14692561144162480394
-10670039 82 16443622394111351319
-10912923 1 16702025322246855225
-11796584 16 17967253100673072594
-12107183 9 17198848236490955546
-12236239 1 16415763032821542505
-12390115 104 17677322794241676213
-12516196 113 17917990572900868936
-12596602 18 15841549665491039666
-12670543 26 17822007579946130639
-12670546 56 17346882251485620632
-12788726 201 15430306988964017741
-13402501 40 18334298651894160554
-13533116 47 18060700606549065584
-13544592 145 18333450958372045115
-13544653 18 18343309149683304152
-13583140 156 17559390481866783705
-13668630 136 17846501434885646063
-13685833 64 18412267237648872019
-13911852 28 18057608668499588590
-13914758 101 17846782863324461545
-13955234 65 18201432649413876952
-14251752 14 16950556653834694995
-14386348 63 18334016098832653146
-14528608 73 12829495865115525426
-14573314 32 18334294253889340957
-14848160 23 18410012126267727998
-15183329 4 17821726096374171787
-15475509 8 17749956553156201197
-15510800 12 18338809905586191438
-15788980 27 17988923379576365053
-16760501 71 10879691209471766090
-17349148 13 16487260984368620125
-17834072 8 18040150721536143747
-17844677 252 18272092703616175537
-17857418 61 17703788119723990959
-17870717 6 17821733827748029043
-1813 80 17845949458774262268
-200 152 17989207040722928633
-20028762 73 17489305261587511582
-20374829 77 18114181917260220082
-20403669 9 18335704910291659338
-20645477 70 18342175562016980478
-21033650 10 16661210217900007876
-21267235 1 17603589668957310899
-21279426 13 18262514767610576581
-21285901 2 18187929430821514606
-21315764 119 16733265638589694138
-21623969 137 18272089383843585838
-21641784 216 15068617132837748599
-21682296 61 18271250412926028702
-21781051 124 16805904978022381363
-22061861 79 18410011031040414223
-22079108 93 10375865273108734077
-2215653 11 18334290968249928463
-22224240 67 17917702540332043130
-22849339 104 16660943165486872243
-2297311 6 17676207970675272117
-2303208 19 18114472240186156531
-23175994 123 18410294748618145105
-23536379 177 18060137635511295169
-23557571 272 18040710338231434324
-23559900 14 18260546766045363073
-23569943 247 18191866726242972771
-239999 70 18187081793503979016
-2838139 119 10809346680625483330
-2871803 45 18187366493895575346
-29717793 49 18040155119324296364
-3004659 81 17603587418104511542
-3411729 13 14044872976614065458
-345986 75 17417529095307553194
-34797466 226 17749395909362665485
-44062 13 17968101975147358955
-465052 167 18131917052991319094
-4990 188 18040436602690507121
-5104073 3 18059573517353091824
-5718773 13 18192710043514640258
-59755656 215 17967527952614981691
-67856867 119 14907604766336030059
-8988823 20 18060698412063610616
-960060 61 18113346310130101094
-9709674 26 17970353830742403699
-9971528 1 18335700580527061053
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-421.09
-15.4
-1.8
-1.17
-3.48
-0.18
-0.09
-6.38
--1.95
--2.34
-0
-0.41
-0.06
-1.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-929.09
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006493.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006493.sdf
deleted file mode 100644
index 350d84bbc031eba9e53e6409a43a1cda49b7eb79..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006493.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-49831031
-  -OEChem-10052120443D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -4.5547    1.1085   -1.1085 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0943   -0.6528    0.0467 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5363    1.1889    1.0587 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5342    1.4199   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1768   -1.6859   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5773   -2.5117    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7976    2.2179   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1794    1.8797    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8664    1.0356   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7221    0.6280   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2904   -0.2419   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7595   -0.5289   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1358   -0.9068    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2735   -1.3267    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4322    0.4514   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7614    0.8765   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1647   -1.8517    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7914   -0.0631    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4933   -1.4251    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2131    0.3883    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8755    2.5886   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3781    3.0319    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8623    2.7205    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1180    1.7238    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6734    0.3544    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8983    0.7914   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9922    1.9384   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9528   -2.9165    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2823   -2.1714    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6 14  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831031
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.34
-10 0.06
-11 0.03
-12 0.49
-13 0.09
-14 0.47
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.14
-19 -0.15
-2 -0.34
-20 1.16
-27 0.15
-28 0.15
-29 0.15
-3 -0.34
-4 -0.16
-5 -0.57
-6 -0.57
-7 0.14
-9 -0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-6 13 15 16 17 18 19 rings
-6 4 9 11 13 14 15 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C7700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.551
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.501
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17762055432895438442
-10608611 8 18409164445725888404
-10967382 1 18410575089496090412
-11132069 177 18334289907218919872
-11471102 20 18410853248531214838
-12236239 1 17917710185036232517
-12403259 415 18259701177648475605
-12644460 14 18260267399976515162
-13140716 1 18409726305116338978
-13675066 3 18113341928973178641
-138480 1 17906453225376489894
-15196674 1 18410856585420357226
-15375358 24 18334857233627912923
-15536298 74 18341895207889531926
-16945 1 18337666421771080174
-17834072 33 18272366503501652343
-18186145 218 18410292527750339732
-200 152 18060699489920819841
-20645477 70 18343867701632529686
-21033648 29 17895181199904058629
-21267235 1 18339369578199393398
-21279426 13 18265614282014577516
-21452121 103 18341603850567762920
-231179 274 18040146305856115412
-23402539 116 17989484104742079853
-23402655 69 18343864428682690716
-23559900 14 18343021112576619056
-2748010 2 18337678636800520902
-335352 9 18410575046499224438
-34934 24 18340481270580806462
-350125 39 18337676304401566756
-3545911 37 18410577326836616896
-4072396 5 18335967697939317122
-4214541 1 18410856585805323181
-474 4 18261675973277223752
-495365 180 17560510815928514456
-4990 188 17917721209642288300
-5104073 3 18409449206268263323
-543358 83 18412267216332031242
-602551 16 15937272108274868649
-633830 44 18343021124976296228
-69090 78 18412823611769856407
-7364860 26 18341333301777096678
-77779 3 18411139164277353603
-8272917 22 18270968950886642566
-9709674 26 18410579530002274766
-9981440 41 17473820006067616880
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-372.16
-9.77
-2.2
-0.68
-4.27
-0.41
-0
--2.8
-0.06
--1.29
-0.07
-0.28
--0.13
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-827.157
-
-> <PUBCHEM_SHAPE_VOLUME>
-199.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006564.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006564.sdf
deleted file mode 100644
index 27e1162402bba9caf0778f7c9aab7d1377edc915..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006564.sdf
+++ /dev/null
@@ -1,405 +0,0 @@
-49830764
-  -OEChem-10052120443D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -6.2166    1.3755    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9611    2.1494    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8158    0.0441    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4780    0.3815    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0130   -2.0797   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6750   -1.9995    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4328   -1.8453   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6401   -0.2674    0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7444    2.9603    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0173    3.3349   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7414    4.3859   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9712    0.7458    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1562    0.0376    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1542   -1.3497    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9067   -1.3061    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2036   -0.7794    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6618   -1.5638    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3139   -0.6997    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6466   -2.3668    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0033   -0.3287   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6580   -1.0480   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9726   -1.9348    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3292    0.1034   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0625    0.9412    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7239   -0.6001   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0421    1.7093    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1400    2.7438    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4427    3.0366   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0654    3.3378   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1456    5.0992    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6525    4.7925   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8680    2.6040    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8557    1.3191    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2842   -0.7769    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7934   -3.0036    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3931   -3.3300    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2821    0.3054   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6356   -0.9010   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4236   -2.1160   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7260   -2.5684    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5814    1.0553   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4912   -1.1637   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7664   -0.7578   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9673    0.4650   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5627    2.3473    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3928    1.0370    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4492    2.3477    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 15  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830764
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-74
-56
-102
-89
-86
-75
-108
-93
-109
-72
-98
-67
-31
-58
-35
-105
-101
-29
-30
-91
-81
-97
-40
-59
-70
-84
-95
-23
-112
-71
-68
-64
-38
-90
-33
-49
-103
-17
-48
-87
-122
-34
-118
-117
-65
-79
-22
-13
-99
-41
-100
-15
-104
-73
-115
-19
-82
-10
-66
-52
-21
-57
-26
-116
-8
-85
-14
-88
-61
-47
-120
-76
-53
-32
-43
-78
-110
-18
-106
-83
-92
-111
-94
-114
-37
-55
-7
-45
-16
-50
-80
-46
-77
-27
-119
-121
-11
-28
-60
-20
-62
-69
-12
-96
-44
-2
-5
-4
-24
-54
-9
-25
-39
-107
-3
-36
-113
-51
-6
-63
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.2
-11 -0.2
-12 0.41
-13 -0.15
-14 0.48
-15 0.72
-16 0.04
-17 0.1
-18 0.12
-19 -0.15
-2 -0.67
-20 -0.15
-21 0.3
-22 -0.15
-23 -0.15
-24 0.57
-26 0.06
-27 0.1
-28 0.1
-29 0.1
-3 -0.62
-30 0.1
-31 0.1
-32 0.4
-33 0.27
-34 0.15
-35 0.4
-36 0.15
-37 0.15
-4 0.03
-40 0.15
-41 0.15
-5 -0.57
-6 -0.6
-7 -0.57
-8 -0.48
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 6 donor
-3 4 7 16 cation
-4 3 5 6 15 cation
-5 4 7 13 14 16 rings
-6 17 18 19 20 22 23 rings
-6 3 5 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.0309
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.804
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 15591848040550144675
-10688039 33 18040718009480894220
-10763959 59 18186792587216942293
-11045977 3 18040718112412377067
-11089746 13 18413385445000430975
-11421498 54 13262666020451817348
-11578080 2 14347517959059351748
-12166972 35 18201999958130992321
-12236239 1 17846777399282178366
-12633257 1 18334859419745083016
-12645989 146 18341328916468171726
-12788726 201 18115022979884899146
-13402501 40 18334289847026100604
-13533116 47 18269272546822502533
-13583140 156 17967534597140664875
-13590594 115 18335708199857313448
-138480 1 18337110189421277724
-14028597 1 17604418597640268976
-14347329 18 16516789395703471981
-14466204 15 18337956692466182592
-14790565 3 17543077127205660916
-14849402 71 18336837497077869285
-15003188 100 18263913488362115767
-15183329 4 18408601440070059994
-15238133 3 18335996293604714140
-15419008 47 17676479541510419429
-15420108 30 17841131567068435528
-1601671 61 18411422804450331394
-16087824 20 18265338313176150408
-16993438 75 17825948113910177725
-17844677 252 18339088210602256987
-17980427 23 18272656723305980557
-18335252 114 18337380553401515813
-21033648 144 18263354944860303077
-21033648 29 17385989690242934437
-21065198 57 18265336290288440426
-21133410 127 17462556527496527413
-21133410 38 16906656222052968377
-21285901 2 18129671786192344822
-21315763 129 18411983581076655823
-21641784 216 17969239854187183852
-21709351 56 18413101754458464229
-21792961 116 18041276561936488806
-21860390 5 18343311378655150636
-221357 26 18335974311787896484
-23559900 14 18337665429470267123
-24771293 8 18272079544363622096
-335352 9 18410013234406083942
-4015057 19 18338230591801110443
-474 4 18411421713576143675
-508706 21 17968365780797185125
-5104073 3 18261109724968488882
-6328613 192 18335430114226497076
-9981440 41 17401200570182896864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-494.33
-14.5
-3.72
-1.04
-4.37
-4.46
-0.24
--2.48
-0.52
--2.72
-0.09
-1.85
-0.23
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1062.607
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006567.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006567.sdf
deleted file mode 100644
index fd9ec5560520427e16b1f36c312da2894e4e0fe0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006567.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-49830859
-  -OEChem-10052120443D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-   -2.7011    3.1436    0.7269 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9886    2.0921   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7735    0.3435   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0590   -0.2626   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2416   -3.7388    0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4207   -2.0515    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5165   -0.0610   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4685    1.0183   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9127   -1.3881    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0787   -2.3630    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7090   -0.6323   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4170   -1.9862    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4721    1.2611   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4819    1.9668    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2145    2.3855   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5974    1.0274   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2989   -1.7547    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1053    0.9998   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2048   -2.7339    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6450    0.6525   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8412    2.0354    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7239   -1.0333   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0327    2.7990   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5008   -4.4259    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2037   -4.0479    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4624    0.4378   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4710    0.5290    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4943    2.0204   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 17  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830859
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-8
-5
-3
-10
-9
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 0.1
-11 0.43
-12 -0.15
-13 -0.15
-14 -0.11
-15 -0.11
-16 0.57
-17 0.48
-18 0.06
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.37
-23 0.15
-24 0.4
-25 0.4
-3 -0.62
-4 -0.55
-5 -0.9
-6 -0.56
-7 0.36
-8 -0.05
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-5 1 8 13 14 15 rings
-6 3 7 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BCB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.1086
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.52
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17545602713666817618
-10967382 1 17834114139091538291
-1100329 8 18049161064607401026
-11578080 2 13388586597316568041
-11725454 13 16662311907181678709
-12173636 292 18411416211179933060
-12390115 104 18341631307945812064
-12788726 201 18190452942951299770
-13027679 85 17907298007136216135
-13140716 1 18191871128256811874
-13583140 156 17168707423134028753
-14142880 1 18187356653534760852
-14614273 12 18333447638599656711
-14787075 74 18342731898074538125
-14790565 3 18266751358054467705
-15042514 8 18120659299290049618
-15342168 16 18192158096549883333
-15490181 8 18053941749738639375
-16752209 62 18337940303097964050
-16945 1 17905891379244903251
-1741750 31 18411980230833353448
-18186145 218 17909265789147154597
-19591789 44 18122906696866932921
-204376 136 18336830779748687000
-20510252 161 18341051916551210986
-20671657 1 18050009883024968758
-21029758 11 18052815038257207151
-21499 59 18337948965815157901
-21501502 16 18336820892681224170
-21524375 3 18261109634668335496
-21639500 275 17903911158961508533
-22182937 141 18341620290985549816
-2255824 54 17764587612478807471
-2334 1 18410011031098553158
-23402539 116 18198337553544799366
-23419403 2 17273120526658181753
-23557571 272 18199761387259800708
-23558518 356 18333741212373126650
-23559900 14 18128254485750432046
-238 59 17250298753694811349
-2748010 2 18337964393459017374
-283562 15 18337952393489249435
-3071541 12 17979638926991888270
-3091708 16 9196345482941159410
-350125 39 18410020905201967010
-474 4 18123466081554776721
-559249 180 18335697222938431698
-58051976 378 18412542111017937541
-6333272 397 18266458711429814361
-7364860 26 17979072674276954278
-81228 2 18192167085651962058
-84936 182 17984129366918942832
-9981440 41 18337943506916720706
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-348.49
-6.68
-3.98
-0.78
-6.04
-1.9
-0.01
--5.69
-0.52
--1.85
--0.43
--0.48
--0.33
--0.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.713
-
-> <PUBCHEM_SHAPE_VOLUME>
-196.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006580.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006580.sdf
deleted file mode 100644
index 8a38e219c9c1cc3d77790c6808356064e854d3dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006580.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-15745967
-  -OEChem-10052120443D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -1.7883   -2.9438    0.2357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6932    0.1133   -0.0190 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7860    0.2620   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2898   -0.5828    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5664    1.6145   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9390    2.1122   -0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1284   -0.1799    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8120    0.2911   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1266    0.7824   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6831   -0.3680    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6919   -1.4905    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5337   -1.3410   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2121    0.8166    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0698   -1.4743    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9124   -1.1296   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5908    1.0283    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6334    2.4346   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4410    0.0551    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0358   -1.5644   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1342   -2.2682   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5905    1.5815    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7457   -2.3157    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5639   -1.8954   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9977    1.9494    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4093    3.4921   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2199   -0.5120   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15745967
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.12
-10 0.1
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.11
-15 -0.15
-16 -0.15
-17 0.47
-18 0.08
-19 0.4
-2 -0.08
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.45
-3 -0.53
-4 -0.6
-5 -0.62
-6 -0.57
-8 0.41
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 donor
-1 4 cation
-1 4 donor
-1 6 acceptor
-3 5 6 17 cation
-5 2 7 9 11 14 rings
-6 10 12 13 15 16 18 rings
-6 5 6 7 8 9 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-00F043AF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8568
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.677
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18271230734546025552
-10366900 7 18202556293739682474
-10608611 8 18341609309065085312
-10616163 171 18411139160104270798
-11552529 35 17417247779076080247
-11615757 297 17132115757850002170
-12107183 9 17613145274920958226
-12173636 292 18264767654019612197
-12236239 1 17312820476779559866
-12390115 104 18128269887039009937
-12500047 106 18409443648590884132
-13140716 1 18193284224389997483
-13167823 11 18187641376124062026
-15042514 8 18263931097886667915
-15196674 1 18339643343545920182
-15375358 24 18342458144620870119
-17804303 29 18341051903893357129
-17834074 16 18413390929884391682
-19141452 34 18201441423958072655
-200 152 17489585658109873435
-20510252 161 18342458093503119521
-20645477 56 18409167688600296153
-20645477 70 17274548616332728886
-21029758 11 18342170094745411977
-21079973 296 18411136973970704746
-21267235 1 18336835285643991323
-221490 88 18413112779644780962
-2297311 6 18340498823579401964
-23175994 123 17203331112911756616
-23402539 116 18409441513971305471
-23557571 272 18343590629113348308
-23559900 14 18412539920779957544
-283562 15 18339077087137802017
-2871803 45 18409444782436155750
-3545911 37 18412826871987585620
-4028521 119 18334006164736698077
-4214541 1 18411138000494301112
-474 4 16878800442717333916
-5104073 3 18341329990293703450
-69090 78 18341891887832683663
-77779 3 18412546487900880668
-8809292 202 18410013264407661763
-9709674 26 18341899571429196550
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-355.34
-10.09
-2.4
-0.68
-7.85
-0.32
--0.01
-0.55
-0.06
--2.09
-0.02
-0.13
-0.03
-0.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-763.635
-
-> <PUBCHEM_SHAPE_VOLUME>
-198.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006581.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006581.sdf
deleted file mode 100644
index f2101017a810c8383f87e7c38195b40cea010bf9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006581.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-49830932
-  -OEChem-10062121563D
-
- 42 43  0     0  0  0  0  0  0999 V2000
-   -5.5881   -1.3442    0.1472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6744    0.0796    1.8782 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0252    1.3953    2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2803   -0.3344    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7871   -2.2871   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6684    3.1238   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5212    1.1413   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5731   -1.1016    2.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7807   -0.2142   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5058    1.6928    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9001    0.7150   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3484   -0.0806    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8282    1.7361   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4559    0.5670   -2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3525   -1.0244    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4601   -0.3767   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9083   -1.1725   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6355    1.8969   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9028    1.1318   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1095    1.7976   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2654    1.0328    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9257   -0.9241   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1803   -0.3546    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4655   -2.7912   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5128   -4.3043   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7957    2.4332   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0106    2.3675    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1172    1.1771   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7461   -1.6736    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4414    0.1278   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8925   -0.4924   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6901   -1.9072   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1625    2.8816   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0821   -1.9553    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2747   -0.7743    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8343   -2.4610    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0342   -2.4432   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5454    2.7031    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3557    1.1507    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9495   -4.6814    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1453   -4.6660   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5106   -4.7265   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 19  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830932
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-59
-76
-43
-52
-1
-21
-102
-54
-79
-92
-47
-39
-99
-22
-84
-40
-53
-69
-16
-9
-86
-19
-81
-95
-13
-35
-70
-7
-88
-96
-66
-80
-20
-8
-55
-91
-50
-71
-97
-62
-45
-87
-65
-82
-89
-57
-42
-29
-24
-49
-28
-41
-103
-48
-18
-60
-44
-98
-11
-78
-72
-25
-90
-34
-67
-37
-32
-73
-63
-64
-6
-100
-17
-61
-74
-75
-12
-30
-94
-85
-51
-68
-10
-4
-93
-101
-14
-58
-33
-56
-83
-23
-5
-27
-38
-46
-31
-3
-26
-36
-77
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.9
-11 -0.14
-12 -0.01
-13 0.44
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.54
-19 0.4
-2 1.45
-20 -0.15
-21 0.1
-22 0.39
-23 0.18
-24 0.28
-28 0.15
-29 0.15
-3 -0.65
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.42
-35 0.42
-38 0.4
-39 0.4
-4 -0.65
-5 -0.36
-6 -0.57
-7 -0.73
-8 -0.98
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 cation
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-6 11 12 14 15 16 17 rings
-6 9 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C1400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.8975
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.89
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17417822711919302468
-11545043 162 17917997148606841601
-12236239 1 17894354358485237468
-12553582 1 18335696182738395759
-12730499 353 14346090702039338600
-12788726 201 18042971969262618321
-13009979 54 17535172368703356272
-13402501 40 18129953290564043438
-13544592 145 18131634482259851370
-13583140 156 14979092817503422145
-14251757 5 18337405914466045367
-15537594 2 17822297855363792945
-16752209 62 18334287630976138389
-17093844 170 18342181033853113462
-19319366 153 17530965795681038082
-20511986 3 17821725061461445604
-20600515 1 18270101500610801017
-21033648 29 17346591955068122521
-21781051 124 18189062040100893011
-23557571 272 18200023079326735968
-23559900 14 18272936033192477492
-238 59 15502373431225106564
-2838139 119 14763792893815953153
-3004659 81 18187936070772473332
-3298306 158 18271806757689039495
-5385378 56 18052832351797930633
-602551 16 18341610400165899162
-6823239 73 18272373113593509808
-960060 61 17022620875065371493
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.81
-11.46
-3.23
-1.84
-4.08
-2.56
-0.99
-1.57
--1.34
-3.13
--0.44
--3.92
-0.05
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-988.576
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006631.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006631.sdf
deleted file mode 100644
index 77c8ee365659af2921424118a8f2d30e803fbb68..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006631.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-49830572
-  -OEChem-10062121563D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -3.0703    0.7794    1.4824 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2250    1.4270    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3837   -0.2688    2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6451   -2.9899    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9545    0.5734   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9230    1.9894    1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7993   -1.2964    0.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7217   -0.6729   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3711   -0.9682   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5757    0.1078   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0244   -0.3715   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2896   -1.5057    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3202   -0.1268   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1049   -2.0891    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2062   -2.3521    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3334    0.7270   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1647   -1.1885   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8728    0.3730   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1783   -0.1308    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6105   -1.9498    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4619   -0.9236   -2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3160   -0.1428   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9080    1.8626   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3955    3.0911    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9827    2.4730    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5615    0.1565    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2728    2.1382   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1057    1.2784   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5388    0.7543   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8958   -2.7738    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5310    1.3197   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3595   -3.2492    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5135   -1.7992   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5632    0.9796    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5791   -1.7795    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8069   -1.3248   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3257    0.0642   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2733    2.5560   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0798    3.7461    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5436    3.6834   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8947    2.6979   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1642    3.0326    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5032    3.1197    2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5371    1.6275    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2390   -0.5051    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6753    3.0185   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1716    1.4739   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 10  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 26  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830572
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-8
-2
-7
-4
-5
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 1.45
-10 -0.01
-11 0.1
-12 0.09
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.65
-20 0.54
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.36
-25 0.36
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-45 0.15
-46 0.15
-47 0.15
-5 -0.6
-6 -0.85
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 7 donor
-6 16 19 23 26 27 28 rings
-6 8 10 17 18 21 22 rings
-6 9 11 12 13 14 15 rings
-7 5 7 11 12 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AAC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.7369
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.777
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 15068617184846665250
-10670039 82 18202286896775569028
-10871710 139 18343024359382562425
-11049842 53 16986035574860575055
-12107698 1 17775280608421152320
-12236239 1 18342170055626489487
-12788726 201 18202561752943861001
-13583140 156 16588022437382222624
-13631057 29 18119243115644960551
-13947920 75 17846500348358834820
-13994607 96 18338812194512733131
-14294032 229 17345765084423950481
-14739800 52 18129643293368487552
-14840074 17 18343030965073905921
-14910302 57 16056876918503658343
-14931854 50 18413107277533673700
-15021287 119 18049158874374722170
-15183329 4 18410863149264490294
-15961568 22 17130403882944839608
-17492 54 18342449353566282405
-20511986 3 18341881983358641373
-21033648 29 16153703177058815551
-21033650 10 17274558567523916570
-21304303 64 18186519900281681749
-2132832 1 18120353390227892458
-21756936 100 18271261489714821626
-21864079 5 18265903466578831962
-23557571 272 16272201990306418547
-23559900 14 15482668004916623007
-25147074 1 18270959042449805626
-335352 9 18040990762038357686
-34797466 226 16271635810384596818
-3633792 109 18261943055644491703
-4098825 35 17968367962983365397
-469060 322 17460894027127669539
-474 4 18259984881718389858
-5104073 3 17751074915949048016
-6034566 193 17315938816610801724
-9953998 17 11747215814505305628
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-547.53
-12.3
-2.82
-2.02
-9
-0.54
-0.12
-4.02
--4.95
-0.64
-1.17
--2.24
-0.18
--3.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.521
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006674.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006674.sdf
deleted file mode 100644
index ab8cca7482678316963e15e494be9b5a6b7b1ac2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006674.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-16048554
-  -OEChem-10052120443D
-
- 57 60  0     1  0  0  0  0  0999 V2000
-   -3.0154   -2.0375   -3.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9139   -0.6451    1.7983 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -2.6641   -1.2072    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2005    1.0510    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0790    1.7741    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9016    0.2788   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7988    2.9282    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1819   -0.6950    0.7572 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -4.0004   -1.1218   -0.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -5.0651   -1.6479    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7101   -3.0097    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2735   -2.4896    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3235   -2.9675    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0208   -1.8462   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7757   -0.1898    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9281   -1.3370   -2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3257   -0.5464    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5578    0.4578    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2787    2.0440    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4079    3.4143    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6456    4.1994    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1054    3.8997    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5242   -1.0169   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3263    4.5168   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0141   -0.8784   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8108   -0.8231    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5795   -0.8059   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9584   -0.6768   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7467   -0.6224   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2602   -0.0735   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1711   -0.9310    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0414   -1.7013    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7436   -3.7819    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4524   -3.2879    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3339   -2.4172    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1264   -3.2343    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3419   -2.2919    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0556   -3.9617    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9980   -1.7155   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9006   -2.9293   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9295   -1.5317   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0403   -0.2664   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0367   -1.5864    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3133   -1.6903   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4738    1.1140   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3566    3.6628    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4245    5.1431    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2305    4.9259    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3086   -1.6027    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1306   -1.5901   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6031    3.5976   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2352    5.1026   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6620    5.0934   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4441   -0.8717    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9639   -0.8461   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4173   -0.6180   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8223   -0.5230   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 44  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 43  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 55  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
-M  CHG  2   2  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16048554
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-83
-157
-24
-180
-44
-115
-143
-127
-104
-187
-146
-158
-169
-102
-108
-91
-33
-46
-101
-36
-18
-92
-184
-174
-75
-76
-142
-171
-116
-105
-124
-150
-110
-152
-100
-166
-117
-183
-52
-81
-103
-12
-106
-136
-89
-111
-188
-132
-186
-133
-55
-38
-31
-113
-167
-135
-78
-6
-65
-107
-175
-181
-121
-59
-134
-61
-109
-170
-94
-71
-69
-144
-88
-164
-16
-23
-57
-93
-162
-19
-43
-95
-182
-178
-53
-82
-99
-84
-172
-13
-64
-74
-137
-48
-128
-45
-160
-42
-119
-17
-129
-86
-14
-98
-123
-68
-96
-79
-70
-21
-139
-27
-67
-66
-153
-154
-120
-90
-37
-34
-179
-10
-156
-62
-189
-138
-56
-25
-60
-32
-97
-131
-20
-77
-149
-147
-185
-15
-28
-54
-50
-35
-118
-9
-26
-8
-40
-7
-5
-177
-29
-122
-87
-159
-39
-125
-155
-141
-190
-51
-191
-145
-58
-85
-140
-176
-163
-130
-148
-161
-73
-4
-11
-126
-47
-114
-112
-165
-22
-173
-3
-80
-72
-151
-63
-2
-41
-30
-168
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.68
-12 0.37
-15 0.49
-16 0.28
-17 -0.14
-18 0.07
-19 -0.03
-2 -0.75
-20 -0.18
-21 0.18
-22 0.14
-23 0.51
-25 -0.14
-26 -0.06
-27 -0.15
-28 -0.15
-29 -0.06
-3 -0.79
-4 -0.58
-43 0.15
-44 0.4
-45 0.4
-48 0.15
-5 0.6
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.87
-7 -0.71
-8 0.57
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 1 donor
-1 2 anion
-1 24 hydrophobe
-1 6 cation
-1 6 donor
-1 7 acceptor
-3 3 4 15 cation
-5 5 7 19 20 22 rings
-6 3 9 10 11 12 13 rings
-6 4 5 15 17 18 19 rings
-6 8 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00F4E1AA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.1799
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.021
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196076769798871290
-10411042 1 18337400460232236251
-11056379 131 18265629705669287968
-11578080 2 17274238670028466641
-12166972 35 17603873351088490454
-12422481 6 17417544578226454462
-12516196 113 18338523039955590898
-12553582 1 18412261769897392066
-12788726 201 18334854983281594547
-13583140 156 14620798163089840642
-13673619 4 17677623136656446043
-13782708 43 17917716752358408934
-14114206 34 18187910782178893151
-14674994 50 17775275046343409525
-14790565 3 17617101300188345953
-14840074 17 17917719027778361870
-15131766 46 16228905455951384956
-16087824 20 18265901260121871601
-17686467 74 18335419102537024464
-1813 80 18130242547847135055
-19427546 20 18262249832548109284
-20101258 96 18341336660088016481
-21304303 282 17972019363082851517
-2132832 1 18260556640708122036
-23557571 272 18199201606976296092
-23559900 14 18191306198592193819
-314173 85 18342745134557096042
-329604 57 18261403290504691438
-4409770 3 18261115115595640777
-469060 322 18266481874356961714
-497634 4 17822301175426306142
-5080951 261 18201428126047909569
-513202 73 18129113242284993318
-5219985 13 17688311183635890356
-5969126 39 18271232881143365268
-621550 5 17460604855965125111
-6371380 46 18260830428125713971
-6677587 24 15317640295192371405
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.18
-13.92
-5.09
-1.93
-28.38
-7.56
--1.59
--10.61
-0.53
--8.97
-0.87
--1.23
--1.95
-0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1182.359
-
-> <PUBCHEM_SHAPE_VOLUME>
-306.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006715.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006715.sdf
deleted file mode 100644
index 9275739302a2665f00588541784b55659aea4d80..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006715.sdf
+++ /dev/null
@@ -1,564 +0,0 @@
-49830407
-  -OEChem-10062121563D
-
- 67 73  0     0  0  0  0  0  0999 V2000
-   -5.6650   -0.6732   -3.2063 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2435   -0.4072   -2.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5652    2.5991    0.8036 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3708   -2.7985   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4511    3.2525   -0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9561   -2.9866   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6310   -0.0552   -0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0111   -0.3743    3.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3790    0.8369   -2.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3359    0.1206    1.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0817    0.6629    3.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9674    1.4540   -0.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5996   -3.9418   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0641   -3.6929   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0983   -4.0915   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2344   -3.1870   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0957   -2.2670    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0199   -1.6758    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3484   -2.1541    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1169   -0.9719    2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6269    0.5962   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8653    1.1400   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4852   -1.4500    2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3695   -0.8591    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4317    0.1222   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4866    0.6429    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6818    1.9269   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7319   -0.8039   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2008    0.1624    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4334    1.3071   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7784    3.3132   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4690    1.1856    1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7184    2.0735   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4025   -1.2173   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6266    4.0795   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6218    3.4597   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2097    1.1685    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2215    2.0553   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3755    1.1195   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3265   -0.0841   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5074    1.4450    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4095   -0.9622   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5904    0.5669    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5415   -0.6366   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0766   -4.8129   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8235   -3.0669   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2246   -4.6313   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9809   -3.0983   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1816   -5.1171   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4301   -3.7772   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0070   -1.8005    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2439   -2.6038    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4602   -1.3626    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4897   -0.3126    4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9090   -0.1916    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9835   -1.0105    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3558    0.2256   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7440    3.8117   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3870    1.6073    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2994   -1.8204   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7032    5.1589   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4648    4.1213   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9226    1.5742    4.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9380    0.4399   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3703   -1.8996   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4714    0.8204    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3845   -1.3205   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 38  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 25  2  0  0  0  0
- 10 26  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 29  2  0  0  0  0
- 11 37  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 64  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 51  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 53  1  0  0  0  0
- 24 54  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 34  2  0  0  0  0
- 28 56  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 37  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 36  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 38 39  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  2  0  0  0  0
- 42 44  2  0  0  0  0
- 42 65  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 66  1  0  0  0  0
- 44 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830407
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-223
-133
-43
-5
-211
-12
-140
-200
-56
-215
-66
-183
-41
-188
-82
-47
-38
-187
-210
-53
-115
-44
-226
-161
-145
-6
-184
-71
-83
-242
-102
-173
-124
-143
-139
-151
-70
-219
-209
-106
-153
-195
-57
-35
-172
-138
-234
-96
-36
-16
-152
-178
-125
-51
-15
-11
-37
-167
-239
-201
-136
-54
-116
-165
-241
-207
-243
-112
-134
-67
-217
-204
-93
-232
-105
-109
-221
-146
-163
-181
-17
-220
-94
-159
-186
-179
-107
-13
-62
-119
-148
-33
-108
-72
-86
-22
-73
-121
-7
-101
-4
-91
-175
-113
-111
-203
-155
-176
-237
-122
-177
-131
-206
-100
-216
-169
-157
-104
-84
-81
-144
-240
-166
-8
-218
-236
-98
-46
-214
-129
-191
-198
-141
-174
-110
-126
-99
-29
-120
-142
-52
-162
-137
-118
-158
-40
-60
-150
-87
-25
-130
-75
-244
-197
-127
-149
-80
-205
-103
-123
-230
-156
-160
-27
-213
-132
-171
-182
-228
-26
-185
-227
-235
-114
-97
-79
-28
-164
-246
-19
-78
-23
-212
-238
-229
-77
-2
-117
-49
-58
-74
-55
-50
-68
-154
-189
-192
-208
-63
-190
-202
-48
-45
-245
-69
-18
-231
-196
-30
-20
-76
-39
-222
-194
-92
-88
-233
-135
-31
-10
-225
-14
-3
-170
-247
-147
-95
-199
-90
-24
-180
-59
-21
-34
-85
-193
-9
-64
-128
-168
-224
-42
-65
-61
-89
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.16
-10 -0.62
-11 -0.62
-12 -0.55
-14 0.3
-15 0.06
-16 0.57
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.1
-21 -0.2
-22 0.17
-23 -0.15
-24 -0.15
-25 0.24
-26 0.36
-27 0.05
-28 -0.18
-29 0.72
-3 -0.19
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.12
-34 -0.05
-35 -0.15
-36 -0.15
-37 0.16
-38 0.54
-39 0.09
-4 -0.57
-40 0.19
-41 0.19
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.57
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.48
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.37
-65 0.15
-66 0.15
-67 0.15
-7 0.33
-8 -0.6
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 12 donor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-3 7 9 25 cation
-4 8 10 11 29 cation
-5 1 7 25 28 34 rings
-5 6 13 14 15 16 rings
-5 7 9 21 22 25 rings
-6 10 11 26 29 32 37 rings
-6 17 18 19 20 23 24 rings
-6 27 30 31 33 35 36 rings
-6 39 40 41 42 43 44 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A0700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-141.4253
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.303
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 16588027857794468747
-11421498 54 16917351411424245366
-11513181 2 18193833734953075086
-12156800 1 17406797019563517018
-1361 2 18412259566884481756
-14747281 78 17388525031245130237
-15001296 14 18190444129493265886
-15324884 4 16808422975503841509
-15361156 5 18263097547566251956
-15815584 197 17676211264482638769
-16067689 68 17201645437876661454
-16112460 7 18202007659582470828
-20764821 26 18192735516347611700
-21133410 90 16986873682246495050
-3298306 158 17458617943210319817
-4093350 32 18266752272792500177
-57527295 17 17895458256029165813
-66674814 147 18272090525792975942
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-848.2
-12.93
-4.61
-3.87
-4.07
-1.03
--3.81
--2.18
-5.37
-2.77
-2.7
--4.12
-1.28
--1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1894.93
-
-> <PUBCHEM_SHAPE_VOLUME>
-454.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006765.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006765.sdf
deleted file mode 100644
index f073e0f735c5e01eee18c6e3c82df0e7393f7926..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006765.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-16129448
-  -OEChem-10052120443D
-
- 47 49  0     0  0  0  0  0  0999 V2000
-   -2.4962   -4.2319    0.9867 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6956   -4.5350   -0.2042 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6071   -4.1955   -1.1959 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7023    1.7382   -0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3372    2.2823    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8087   -1.6292   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6141    2.5579   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9491    2.5945    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7221    0.4962   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0185   -0.4697   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0918    0.4351    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0497    1.8231    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8668   -0.2247    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4586    0.0607    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8327    1.8427    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7276    2.1460   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2027    1.2185    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5783   -2.3566   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3405   -1.0485   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3937    1.3287   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8999   -1.4076    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7377    2.9186    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0567    0.9629   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0688    2.5106    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3877    0.5548   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7817    0.9039   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8531   -3.8406   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0485   -2.4354    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8641   -0.9417    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6072    3.2549    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6869   -2.1354   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2697    1.3795    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0417   -2.0833   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9324   -2.1183    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7403    3.5495    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0105   -0.3391   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2668   -1.9410   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9135   -1.8064    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9799   -0.5064    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4979    3.8411    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3152    0.3579   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8371    3.1256    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6008   -0.3496   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2437   -1.1238   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9374   -3.3477    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5204   -2.7060    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0509   -2.0446    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 29  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 28  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16129448
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-64
-60
-11
-22
-54
-26
-12
-63
-21
-10
-57
-47
-39
-49
-40
-27
-17
-56
-23
-2
-42
-38
-41
-44
-3
-52
-13
-45
-8
-14
-35
-4
-9
-16
-61
-29
-36
-43
-24
-25
-55
-31
-15
-28
-58
-6
-34
-37
-59
-51
-32
-5
-53
-20
-50
-62
-7
-30
-33
-46
-48
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 -0.73
-12 0.11
-13 0.41
-14 -0.15
-15 0.72
-16 0.1
-17 -0.3
-18 0.37
-19 0.3
-2 -0.34
-20 0.09
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.54
-27 1.02
-29 0.15
-3 -0.34
-30 0.27
-31 0.4
-32 0.15
-35 0.4
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.37
-5 0.03
-6 -0.87
-7 -0.6
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 28 hydrophobe
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-4 7 8 9 15 cation
-5 5 11 12 14 17 rings
-6 16 20 22 23 24 25 rings
-6 8 9 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-43
-
-> <PUBCHEM_CONFORMER_ID>
-00F61DA800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.7474
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.938
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18264191536139943530
-10940486 97 18190470543521778085
-11135609 99 18408604731053887990
-11524674 6 17917990555462634831
-11796584 16 18341623633313741852
-12107183 9 18336542734052190922
-13402501 40 18342463603624303052
-138480 1 17690566282537352727
-14028597 1 17631187294813845369
-14844126 61 18194123138671620227
-14866123 147 18340207487970248359
-15001296 14 18259981587763447202
-15042514 8 18121224444619800139
-15183329 4 18411424968903209344
-15250474 111 18336259141809629566
-15320294 125 18114733821149249330
-15439362 3 17326606999905273781
-15927050 60 18412827980416897519
-16719943 64 18410295783066868831
-16728300 4 17608074387233799986
-17492 89 18122064479244146314
-19319366 153 17676768652649241106
-19958102 18 18335692849817771013
-21065198 57 18268431419773535297
-21133410 171 17190605512073935022
-21133410 52 15320533286193877188
-21304304 249 18411982429740421900
-21703447 108 17767675427739826512
-21781051 124 17970653942067306987
-23522609 53 18121252863802590004
-23559900 14 18270678782975928248
-3004659 81 18335709300238885556
-335352 9 18411703179388394269
-3383291 50 18341332214839335947
-373842 8 18192149292109708186
-4073 2 18266458896630704232
-44062 13 18339929315358846378
-463206 1 18407760339839883962
-5085150 59 18267011765561983050
-5104073 3 18130793394546267448
-513202 73 18044669821986037603
-5309563 4 16898776584223494255
-532947 4 18269564836458228031
-5385378 56 18195540190860614673
-559249 180 18334857165130488881
-59755656 520 18408601470519414111
-6138700 20 18410014295653499797
-6371380 46 18341608179288700649
-9709674 26 18126849528405854749
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-518.65
-15.87
-5.16
-0.87
-14.69
-7.17
--0.09
-1.06
--2.55
--2.61
--0.21
-0.82
-0.41
--1.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1113.897
-
-> <PUBCHEM_SHAPE_VOLUME>
-286.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006778.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006778.sdf
deleted file mode 100644
index 212ec2033d769a9ab6bfccfcf78b57dc0c39c0c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006778.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-49830816
-  -OEChem-10062121563D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    1.6447   -2.0804    0.1865 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6865   -0.7462   -2.5874 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7757   -1.4957    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0438    0.0216   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5302    2.2896   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8310    2.1877   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6462    0.5127    0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5481   -0.7923   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9705   -0.5964   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0490   -0.0456    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4889    0.1762   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7071   -0.2221   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6541   -0.2367    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7548   -0.4016   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6534   -0.7659   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0370    0.3122    1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2528    0.3457    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0370   -0.5817   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0596   -2.0463    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4144    1.5445   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9204    0.3556   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6022    0.6557    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7308    1.6933   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2345   -0.2375   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3416    0.4021    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6442   -0.3144    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0061    0.0660    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1247   -0.1025    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1180   -1.0447   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8727    0.5224    2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7639   -0.0316   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6151   -2.9527    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5784    0.8898    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2749   -0.1962    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0239    1.5197    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5682    2.3667   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3211   -1.2816   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8287    3.1753   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7129    1.7160   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3060    1.4419    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4372    1.4792    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1536   -0.9489    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6738    0.7563    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2174    0.0980    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 20  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 22  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  2  3  0  0  0
- 24 37  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830816
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-7
-5
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.08
-12 -0.15
-13 -0.15
-14 0.04
-15 -0.15
-16 -0.15
-17 -0.33
-18 0.19
-19 -0.11
-2 -0.19
-20 0.41
-21 0.03
-22 0.18
-23 0.16
-24 -0.18
-25 -0.14
-26 0.62
-27 0.3
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.27
-32 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 0.03
-40 0.15
-41 0.37
-5 -0.62
-6 -0.9
-7 -0.73
-8 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 6 donor
-1 7 donor
-3 5 6 20 cation
-5 1 8 11 14 19 rings
-5 4 10 12 16 17 rings
-6 5 11 14 20 21 23 rings
-6 9 10 12 13 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BA000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.3218
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.903
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17458348572121037482
-10319926 262 15864340381160842597
-10906281 52 18340501066253820820
-11089746 13 17775566450957122825
-11135926 11 18334850602230758126
-11315181 36 17561077038330484559
-11524674 6 17821452378272643459
-11646440 116 18335141990439841640
-11796584 16 15841560660295757231
-12236239 1 18060703888299848287
-12616971 3 18340772627908253845
-13140716 1 18190748728906252498
-13288520 33 14273456990041736847
-13533116 47 18060136502162616642
-13540713 4 18046625599504503550
-13673619 4 16370729248540625325
-13782708 43 16805608109133658739
-14251764 18 18201439203222155510
-14294032 229 16988287462002797697
-14849402 71 18200313359208898008
-15048467 5 17275106119882307986
-15461852 350 14476953506572469101
-17980427 23 17703508890947000764
-20511986 3 17988918968903525561
-21033648 29 17458613562955556069
-21150785 3 11746939797936032088
-21236236 1 18335415721437829284
-21267235 1 18114185207917156382
-21756936 100 18131634491720600715
-21781051 124 17532114781190434618
-21792934 111 18261105284289152844
-21792961 116 17168133512692735750
-22224240 67 18343864424899556306
-2297311 6 15285359531321651365
-23559900 14 18264479771590206788
-23569917 315 18340773731557723703
-23569943 247 18126288541416784454
-23576562 1 12319150937307426744
-23845131 108 17476082324472968216
-24771293 8 18200587112314029008
-3178227 256 18040723571410307656
-335352 9 18334575771979287646
-3383291 50 17967814955531205034
-4073 2 17561085830250521990
-4325135 7 8574714598525058114
-4339292 15 16226045647808949955
-5028188 123 17346036797187767676
-5104073 3 18191871329930007248
-5265222 85 15719689739902474474
-5385378 56 18410295766272479130
-57527295 17 17606089885384709111
-5758199 1 18201720656924918698
-58260988 521 17095248016095060123
-59755656 520 18408323306757585027
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-526.43
-20.58
-1.68
-1.48
-22.14
-0.17
--0.15
-1.22
-10.34
-0.95
--0.36
--2.7
-0.04
--1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1159.548
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006785.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006785.sdf
deleted file mode 100644
index 5ab8aa4694204f096c26bc065964cf05ab2613e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006785.sdf
+++ /dev/null
@@ -1,236 +0,0 @@
-49830594
-  -OEChem-10062121563D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -0.9244   -2.4127    0.0647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8063   -3.8281   -0.1322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1237    2.3567    0.1793 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1743    1.4132   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2016    0.3480    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2382    4.0636    0.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2740   -0.0842    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1197    0.7640    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4534    0.6666    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4399    2.1001    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3772   -1.4946    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7173    0.0506    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5746    0.0929   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2486    0.6802   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6294   -2.1089   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7860   -1.3423   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5053   -0.1356   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8880   -0.2305    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0622   -1.0109    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7490   -0.6875   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1317   -0.7825    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3923   -1.6011    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5142    3.1831    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279   -0.5257    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6279    0.6429   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7651   -1.8116   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2785    0.1049   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1960   -0.0464    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4659   -0.8604   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3668   -1.0244    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1135   -0.8061    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3284   -2.2610    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7717   -2.2049   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 23  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830594
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-1
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.06
-11 0.18
-12 -0.15
-13 0.09
-14 0.54
-15 0.18
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.14
-2 -0.18
-20 -0.15
-21 -0.15
-22 0.14
-23 0.54
-24 0.37
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.08
-30 0.15
-4 -0.57
-5 -0.49
-6 -0.56
-8 0.06
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 3 7 8 9 10 rings
-6 13 17 18 19 20 21 rings
-6 7 9 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AC200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.549
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.507
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18126546961393062066
-10411042 1 18267302217706703155
-1100329 8 18411141368344753937
-11056379 131 18196098746397554972
-12236239 1 17895197679698237028
-12553582 1 18410860983857167651
-12633257 1 18270134490860651933
-12788726 201 18336278863655757600
-13140716 1 18342459265881745113
-13583140 156 17631718367208485462
-13782708 43 17489033661093678326
-13862211 1 18411698825061701943
-14790565 3 17765160466996916833
-14844126 61 18409166571787480539
-14866123 147 18412269420188480515
-15042514 8 18411421665877874585
-16752209 62 18407757023634631251
-17492 89 18051409871018901675
-200 152 17894916208863727304
-20511986 3 17822281362974245220
-20600515 1 18130520655654465977
-20775438 99 17256511449611780059
-21033648 29 17060043810041985818
-21267235 1 18335146388196325819
-2297311 6 18342465802995613988
-23366157 5 17974007550815877981
-23402539 116 18342734079342840221
-23557571 272 18059301963075802348
-23559900 14 18341042020941740969
-3004659 81 18113899373021425022
-3178227 256 18337690629056561433
-335352 9 18411136940402185917
-397830 11 18199730528595064642
-4409770 3 18117549644431262053
-463206 1 18334576888312790035
-5104073 3 18271814574365656897
-559249 180 18187925028284999635
-59755656 215 18339923697584048983
-602551 16 18341333301882338306
-67856867 119 18262241139877317052
-7970288 3 18337951293851664058
-9709674 26 18200322017435127062
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.09
-11.63
-3.8
-1.01
-12.12
-1.16
--0.14
--8.38
-0.8
--4.3
-0.34
-1.18
-0.04
--0.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-990.757
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006836.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006836.sdf
deleted file mode 100644
index 126ece3dd8b168df1f1fcdddec884c9fb3527488..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006836.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-2868501
-  -OEChem-10062121563D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-    3.2501    2.3086    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6172    0.7167    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1749   -1.3351    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0596   -0.9394    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9680    0.2181    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9214    0.9039   -0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5885    1.2685   -1.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9113   -1.7655   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2374   -3.9167   -1.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6400    0.7466   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7880   -1.0758   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4596   -0.6257   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3010    0.3327    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9768    1.1996    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6722    1.4496   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5021   -1.4873   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6760    1.6816   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8533   -0.9165    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2601    1.6119   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7617    0.9798    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0721   -1.0089   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0677    1.3785    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1866    0.4603   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2141   -1.1528    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6761    2.1121   -3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4205    1.1283    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9867   -0.1165    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2156    0.4756   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4634   -0.0136    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3560   -2.8278   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4941    0.0265   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7420   -0.4627    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7573   -0.4426    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0900   -0.9119    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8615    2.6746    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2480    1.7187   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2072   -0.5138   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6655   -1.0122   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0487   -2.0629   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6467    2.3541    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6610   -2.1206    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7806    1.3608   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3885    2.3452   -2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1891    3.0239   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0394    1.9206    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0399   -0.2849    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0630    0.8268   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7156   -0.0561    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2715    0.0490   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9038   -0.8207    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0771   -1.6499    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 20  2  0  0  0  0
-  3 34  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 34  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 30  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  2  3  0  0  0
- 11 16  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 22  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 48  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 50  1  0  0  0  0
- 33 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2868501
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.57
-10 0.01
-11 0.14
-12 -0.14
-13 -0.15
-14 0.56
-15 0.01
-16 0.11
-17 -0.15
-18 0.23
-19 -0.04
-2 -0.57
-20 0.62
-21 0.14
-22 -0.15
-23 0.12
-24 -0.15
-25 0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.65
-30 0.49
-31 -0.15
-32 -0.15
-33 0.09
-34 0.63
-35 0.15
-36 0.4
-4 -0.57
-40 0.15
-41 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.29
-50 0.15
-51 0.5
-6 -0.16
-7 -0.52
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 7 donor
-1 9 acceptor
-3 3 4 34 anion
-5 5 8 11 13 18 rings
-5 6 7 15 19 20 rings
-6 13 18 22 24 26 27 rings
-6 23 28 29 31 32 33 rings
-6 5 10 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002BC51500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.1078
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.17
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18334007316352552808
-10258939 38 18261107426791778080
-106641 1 18412542133067897416
-10670039 82 13407066004105194223
-10930396 42 17749655390192012304
-11115154 58 13334730220181374735
-11421498 54 16988280864152114458
-11607047 141 15696901158113635966
-11828532 37 16878239665621446337
-12202916 173 18040154024387808667
-12236239 1 16917345926735209564
-12664476 115 11024110937252871843
-12741549 16 18334570239782919941
-13383668 1 17968083210166418803
-13402501 40 18334295353237620282
-13540713 4 18122058706834410124
-13782708 43 18042967567279517430
-13811026 1 17821725053077160885
-14028597 1 17060343993775158994
-14068700 675 15863787287919762212
-14294032 229 14476956754100650737
-14849402 71 17489016180265729240
-15188451 53 16370441146851135742
-15510800 12 18041575684580391251
-16992610 120 14836127706254509504
-18335252 114 10881398755260963171
-19303781 99 17532096188836296499
-19315958 150 18130510743555320415
-20105231 36 18272657810397540838
-2026 5 17967250902045852587
-20505436 4 16056875832277800974
-20554085 129 12895357689746153621
-21130935 74 18190175698728112346
-21267235 1 18272650105241320996
-21521721 280 17988917903851512368
-21623969 137 18413106139372133878
-21781051 124 18335431166804792374
-22149856 69 18270412593776605465
-22224240 67 18131064952870252226
-22956985 138 17901099721306024234
-23559900 14 16515693285384403916
-23576562 1 8069443916599836507
-2747138 104 18410580573699919976
-2838139 119 11314310525612835655
-3004659 81 15502373461021053769
-3178227 256 18272650169064684248
-3383291 50 17822016432581071723
-4093350 32 16128380350724391806
-4340502 62 18060703904925647847
-4461854 278 18343867740113798838
-474113 269 8502111647401086032
-5104073 3 18196655094532211152
-5758199 1 17704351087200081850
-58260988 521 18408882919890111038
-59682541 35 18411979186950416674
-6009941 240 18262514785424260453
-6081469 158 17312818277724597287
-6126387 218 18341331120735264841
-6376802 90 17753882814610906173
-6523845 18 18341058441709100350
-6703917 75 12967134951352690505
-86090 222 18335718108695044427
-9689198 14 13973962120978334706
-9962374 69 18264202677273831767
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.32
-23.6
-2.39
-1.79
-19.43
-1.27
--0.54
-7.49
-14.2
--2.09
--1.31
-1.25
--0.27
-3.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1471.882
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2006933.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2006933.sdf
deleted file mode 100644
index b73737b93c35d284616a31e6aeb596dab1a4fb1e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2006933.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-49831012
-  -OEChem-10062121563D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -4.4380   -0.5248   -0.4267 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6395    1.8914   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6009   -1.6095   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4016   -0.3382    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1499   -0.4247   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5390    0.8097   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5694   -0.4368   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2518    0.7984    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1533    2.0166   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0282    0.8295   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5416    2.0080    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7214   -0.4896   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9644   -1.5921   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3545   -1.6078   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6453    0.7802    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7353   -1.5044    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8714   -0.6059    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3667    2.9704   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1421   -2.5092   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0673    2.9577    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3844   -2.5897   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9146   -2.5971   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2163    1.7019    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3571   -2.3937    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9596   -0.6277    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4902    0.2706    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4616   -1.5112    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831012
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.33
-10 0.47
-11 -0.15
-12 0.12
-13 -0.05
-14 -0.15
-15 0.16
-16 0.16
-17 0.23
-18 0.15
-19 0.4
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.6
-4 -0.62
-5 0.1
-6 0.09
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 17 hydrophobe
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-6 3 5 6 10 12 13 rings
-6 4 7 8 14 15 16 rings
-6 5 6 7 8 9 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C6400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.1947
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.643
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18412254043577994844
-10967382 1 18411415141906941510
-11132069 177 18340475750951764682
-11471102 20 18410850001230061999
-11543360 7 15719401641352833486
-11806522 49 18409443717299837391
-12032990 46 18409731729290664454
-12236239 1 17775284993666644431
-12251169 10 18342460361045177003
-12553582 1 18411975871356983094
-13140716 1 18122905605480977339
-13221675 6 18410008866334711775
-13675066 3 18260545666876178305
-13862211 1 18411130333745926518
-14115302 16 17749116624735002942
-14144814 61 18411696573817895642
-14252887 29 18202007603378611038
-14790565 3 17543921560071664533
-15196674 1 18411134697680196844
-15209294 21 17703802375274107409
-15375462 189 18334853909434145250
-15442244 35 18340202999238332912
-15536298 74 18343579668309128040
-16945 1 18339073925139714068
-17804303 29 18412546504806638253
-18522853 276 18341891900427233873
-19141452 34 18273214231462354863
-200 152 18131340921951947797
-20028762 73 18129942394717966215
-20510252 161 18272931579237174889
-20645477 70 18410846672973572007
-21029758 11 18342729720082929349
-21029758 27 18260835903496716645
-21267235 1 18410862044803968318
-21501502 16 18125720333973798327
-21501925 9 18411128139312595608
-221490 88 18263365956803151555
-23184049 59 18342183284305056923
-2334 1 18411415090172148652
-23402539 116 18272922822157320687
-23463225 33 18410571777896996260
-23559900 14 18341884251570781072
-2748010 2 18339353059359294028
-2871803 45 18261385633287560599
-335352 9 18051408474863672540
-34934 24 18341039826555999622
-350125 39 18410859850149831853
-4990 188 12685087060216826122
-5104073 3 18338793408352096400
-537710 114 18410578405010623412
-69090 78 18272364295762075991
-7364860 26 18269832180818682112
-83771 10 18412261739826768105
-8809292 202 18260547882752651915
-9709674 26 18412265029809224998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-337.87
-8.25
-2.07
-0.75
-3.2
-0.47
--0.13
--2.29
--1.4
--0.6
-0.07
-0.62
--0.07
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-737.424
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007002.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007002.sdf
deleted file mode 100644
index eedcab9bb4427090d5c37340ea0bfcc4615c6df8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007002.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-49830588
-  -OEChem-10062121563D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -4.2457   -3.0943    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7918   -0.7899   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6112   -2.1924   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1483    3.5583    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1710    2.6913    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7545    0.4861   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1559    1.6181    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0883    2.9779    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2269    1.2577   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9287    0.7338   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5634    1.5120    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3584    0.3631   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3743    3.5210    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4437    2.6279    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2613   -0.9517    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3549    0.3204   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5460    0.8160   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3518   -1.8133    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6364   -0.0457   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5394   -1.3604   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7740   -0.4945   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4381   -1.8414   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1142   -0.1129   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4424   -2.8066   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1185   -1.0780   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7826   -2.4249   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9975   -3.4777    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7298   -0.3202   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5402    4.5846    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4427    3.0524    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3632    4.5404    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3444   -1.2657    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6588    1.8206   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5536    0.3177   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0928    1.4409    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4251   -2.2137   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3898    0.9332    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1822   -3.8558   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1620   -0.7809   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5646   -3.1764   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3428   -1.7075   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1813   -3.4218    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7836   -2.9149    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0882   -4.5295    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 20  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 32  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830588
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-18
-7
-15
-9
-4
-6
-19
-3
-11
-13
-8
-2
-5
-12
-17
-20
-16
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-10 -0.15
-11 0.2
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.72
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.57
-20 0.08
-21 0.12
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.28
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.45
-5 -0.71
-6 -0.55
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 4 5 7 8 11 rings
-6 12 15 17 18 19 20 rings
-6 21 22 23 24 25 26 rings
-6 7 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-39
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ABC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.16
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.839
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18412262830992301760
-10391435 84 18408877460870464274
-10411042 1 18412544318689662821
-11197282 1 18410858780349534298
-11409948 41 17190092156504006895
-11410812 94 16806153360201905020
-117089 54 18264777734424582371
-11828532 37 18043822089915691627
-11963148 33 18122337150081537494
-12107183 9 18271538515981477593
-12166972 35 18040437698139361396
-12202916 173 18342734101103202391
-12645989 146 18270116941472222711
-12760667 363 18413108347016991837
-13248334 5 18051973915904647201
-13402501 40 18411699880821998535
-13540713 4 18268971185462370665
-13540713 5 18340225036537343528
-1361 4 18195528096201216286
-13631057 29 18411136892846237704
-13690498 29 18187079538456277269
-14117953 113 18273494564193952247
-14211702 104 18270687459373829550
-14461889 52 18342165667087759170
-14866123 147 18341056199467568345
-14931854 50 18113606881670209135
-15250474 111 18044650894028195138
-15320467 1 17113819588033269122
-15351339 4 18041549257177419755
-15352361 1 18411419509593217381
-15519825 34 14620212214045115909
-15803439 3 17102251712249571141
-15927050 60 17907576922660876781
-17138139 8 17749384893177870178
-17492 89 18122625226417811267
-19246450 95 18054813701821541761
-20567600 70 18409728487007139394
-20691028 202 8430313532620187135
-21033650 10 16877933902874286493
-21130935 74 18126566963140330387
-21236236 1 18270118998439192920
-21267235 1 18410013252092296497
-21307412 95 18408876344337327175
-221490 88 18192434284405437073
-23379529 103 18336830904413261755
-23428019 142 17168148961479682146
-23522609 53 18124912059953325616
-23559900 14 18337945796598908737
-25025965 108 17700106847695394006
-255183 313 17981345399578527585
-3004659 81 18113614599414638492
-32027 91 18339637944951344865
-329604 57 18410296900285568476
-335352 9 18411133598860133629
-3383291 50 18335982047520804475
-3421961 26 18269835466104757736
-4073 2 18268151964274862082
-4280585 95 18335416855145307576
-437815 12 18410851075388591559
-474144 1 17314769837686608667
-5104073 3 18060702783945160432
-5718773 13 18341608274326497247
-6138700 20 18410853257701820471
-636775 8 18270972246245150870
-6376802 137 17917713487090760625
-6431902 208 18412261714410736766
-7970288 3 18411979173960552038
-9709674 26 18047187738072868473
-999808 66 17967829249361480171
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.1
-17.23
-4.47
-0.75
-16.28
-0.72
-0.04
--17.39
--2.81
--2.14
-1.02
--0.51
--0.25
-0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1167.851
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007044.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007044.sdf
deleted file mode 100644
index 90dba6bd64202a581a004a6e11bfbe0682e10c48..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007044.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-49830635
-  -OEChem-10062121563D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -1.1716   -1.8240    0.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5202   -1.9678    0.8766 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2641   -0.3147   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1844    1.0108    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4744    0.5996   -0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8905    0.0805    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5943    1.4468   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7781   -0.6158    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0633    1.3883   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3988    0.1527    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9480   -0.7951    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7307   -0.1091    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8432    2.3860   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6384    0.9037    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3485   -0.5579    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2011    2.1348   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2120   -1.6027   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8796    0.7190    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6420    0.2921    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7048   -0.4756   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6475   -1.6084   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0357    0.6900    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2099    0.5101    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5611   -1.3422   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3769    0.8643    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2873   -2.2522   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9932   -0.0301   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3611    0.3170   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8691    1.5621   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0152    2.2334    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6184   -2.5938    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0552   -1.0607    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5176    3.3363   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9226    2.9132   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8597   -2.6272   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7894   -0.3222    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0632    1.2804    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2791    1.5851    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1865   -0.8744   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9270   -1.1614    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7123   -2.2978    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5855   -1.4870   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2420   -2.1511   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4635    0.7508    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1863    1.2496    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0683    1.6160   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6580   -3.0798   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2689   -2.6836   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3818   -1.5466   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 28  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 32  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 33  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  3  0  0  0  0
- 24 27  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830635
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-3
-11
-12
-4
-10
-8
-5
-2
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.3
-10 0.05
-11 0.23
-12 -0.15
-13 -0.15
-14 0.07
-15 0.05
-16 -0.15
-17 -0.15
-18 0.16
-19 0.47
-2 -0.71
-20 0.27
-21 0.27
-22 -0.07
-23 -0.2
-24 -0.15
-27 0.38
-28 0.48
-3 -0.81
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-38 0.15
-4 -0.62
-43 0.15
-5 -0.56
-6 -0.18
-7 0.32
-8 -0.2
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 3 cation
-1 4 acceptor
-1 5 acceptor
-5 1 2 6 8 11 rings
-5 6 7 8 9 10 rings
-6 4 15 17 18 24 27 rings
-6 9 10 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85AEB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.6541
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.01
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12463565197621907698
-10076449 9 17603301553022755229
-10580692 12 18343302552497629553
-106641 1 12031786968018578342
-10674148 151 18040711485346372520
-11315181 36 18131073757152276393
-11408170 108 17346047675385380486
-11524674 6 17203608211612458422
-11638347 137 13398638238729964468
-12643181 29 18040154054425978514
-12741549 16 17632854218782174008
-13617811 41 17749394741822306766
-13885169 127 18343584018926688128
-13914758 101 17346325864331710065
-14117953 113 18409449189067197342
-14216079 64 18341331115854903942
-14251764 46 18410571794718143201
-14294032 229 17386843894381973205
-15131766 46 16053756655477512200
-15183329 4 18259702298170391354
-15849732 13 18273213114438139406
-15980000 95 18040998444960287340
-16087824 20 18187077314096267277
-18006028 8 18341894104326030336
-18335252 98 8502379944278324800
-19301679 30 16199602264902332660
-20501277 279 17846210112968120288
-21150785 3 14706925142329067976
-21267235 1 18260268585730210945
-21304303 172 18341899558428756872
-21521721 280 11314310546681379428
-21792934 111 18411973690184296104
-22224240 67 10952051156200669300
-23559900 14 18265330792783088168
-23569917 315 18339648940469640375
-249057 3 18187082883808337565
-28498 318 18413670201336988910
-3004659 81 17967531303090321008
-3092352 35 14851604384133344433
-3103668 31 18041836195410897549
-335352 9 18260545645353934117
-3633792 109 17988647359129148747
-4017518 198 18060422430435306358
-4073 2 17676769898289327475
-437815 12 18413110571863123768
-439807 62 18260546694223143202
-5104073 3 11455355898012838766
-5758199 1 9727637215038148861
-59682541 35 10519983781716354757
-59755656 215 18333732399495828818
-6138700 20 18407759239948512747
-9663363 56 18407754846940877936
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-551.32
-28.74
-2
-0.93
-12.03
-0.17
-0.15
-5.55
-5.9
-1.18
-0.46
-0.9
-0.32
-1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1208.421
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007064.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007064.sdf
deleted file mode 100644
index b2884f107948ab88f969319b7c83fb9605a7fde5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007064.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-206042
-  -OEChem-10062121563D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    0.5287   -1.2511   -1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0762   -2.3725   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4773   -0.5048    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6750    1.7883   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8549   -1.6394   -1.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4492    0.9083    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2906    0.5483    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2774    1.1060    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0392    1.6750   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8419    0.5340    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1763    1.1086    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0479    0.2053    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3125   -0.7876   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2515   -0.2744    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4910    0.1509    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8069    2.3177   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9304   -0.9879   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6512   -0.9695   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3850    0.9527    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2581   -1.3670   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7284   -1.1657    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7353    0.5868    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1674   -0.5619    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5219    1.3388    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9638    0.4649    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0944    2.2965   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5318    1.9357    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2642   -0.7060   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6499   -1.6020    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7510   -1.2350    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2266   -0.4868    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7575    0.2413    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4029    3.1466   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1531    2.7158   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4876    1.6001   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9521   -2.4872   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0637    1.8397    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5895   -2.2518   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4627    1.1973    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2223   -0.8233    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9881   -2.6303   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 21  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  2  3  0  0  0
- 11 27  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-206042
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-15
-6
-14
-12
-10
-16
-3
-8
-11
-7
-2
-5
-9
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 0.18
-11 -0.11
-12 -0.01
-13 0.06
-14 0.18
-15 0.03
-16 0.18
-17 0.12
-18 0.62
-19 -0.15
-2 -0.65
-20 -0.15
-21 0.66
-22 -0.15
-23 -0.15
-26 0.27
-27 0.15
-3 -0.57
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-41 0.5
-5 -0.55
-6 -0.18
-7 -0.18
-8 -0.2
-9 -0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-3 2 3 21 anion
-5 4 6 7 8 9 rings
-5 5 12 15 17 18 rings
-6 15 17 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-000324DA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.8748
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18339352059861029200
-10366900 7 17822300071920248296
-11963148 33 18408316709545880738
-12166972 35 18343024398121638464
-12236239 1 16271921589082276256
-12403259 415 18343292657383719872
-12596602 18 16630533942332582795
-12616971 3 16271918320791564120
-13402501 40 18342177782230755439
-13583140 156 18187079521677029304
-13782708 43 18336266722305866934
-14294032 229 16589700151131611901
-14341114 328 16343707642281309019
-15048467 5 10807934873039859538
-15183329 4 12973877109430717071
-15537594 2 15626220199909874286
-17349148 13 16950570951944230244
-17834072 8 11746934287187107554
-17980427 23 16805896095143445508
-192875 21 16805332092917761557
-19489759 90 17531246119558825628
-200 152 17917710179997505944
-21033648 29 18268975537049686088
-21267235 1 17917717864706822222
-21623969 137 17918276445676365782
-22079108 93 17274818086664453978
-23402539 116 17530964657488148597
-23557571 272 18260549978638767461
-23559900 14 17023475260399377924
-23622692 88 14117796921083825809
-25147074 1 14476094844068500153
-29717793 49 15430034327845461578
-3009799 131 15791727529270973013
-3633792 109 15140947431681921330
-4325135 7 18411985792895090668
-4340502 62 17632580473970355410
-5104073 3 17988077769277334762
-56616090 284 17313109678776878889
-5718773 13 18335416816939586306
-59682541 35 18130220579516762066
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.76
-14.63
-1.95
-1.36
-2.45
-0.12
--0.08
--7.03
--1.69
-1.89
-0.85
-0.43
-0.25
-1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-974.81
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007073.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007073.sdf
deleted file mode 100644
index eda8232c8653f7b4a77f5a11099658408a5bc759..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007073.sdf
+++ /dev/null
@@ -1,399 +0,0 @@
-46945263
-  -OEChem-10062121563D
-
- 67 70  0     0  0  0  0  0  0999 V2000
-   -0.3307    3.0875   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2842   -4.9070    1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9194   -2.6208   -2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9554    0.3615    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1950    0.7390    0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6183    1.1036    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6579    1.4205    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7500   -3.9963   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1490    2.7066   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0017    1.9469   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5531    2.0079   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9926    3.0225   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3239    4.0809   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6493    2.3377   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9934    1.2836    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7608   -0.8808    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9362   -1.8301    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3916   -1.1732    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7424   -3.0718    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4404    1.9874    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1981   -2.4151    2.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3733   -3.3643    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9469    1.9631    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0861    1.1509    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8823   -4.0620    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3636    1.7561    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0850   -4.8932   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0655    3.3522    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5058   -4.3701   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9854   -0.2488    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4643    3.1557    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3219    3.9472    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5029    0.9438    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1279   -1.0404    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5627   -3.0355   -2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3842   -0.4453    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3536    2.6339   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7945    1.7986    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5617    1.0544   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8483    3.5888   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9083    2.0962   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0901    3.6148   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1780    4.6426   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4319    4.7070   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4822    3.9296    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2213    3.2584   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3780    0.2340    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4392   -1.5735   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0346   -0.4438    2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6894   -2.6428    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2385   -4.3274    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5927    0.4368    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3902   -5.0237   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1065   -5.8696   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2940   -3.3258   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2109    4.0069    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9838   -4.2595   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1082   -5.1077   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0351   -0.7730    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4362    3.6424    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4150    5.0282    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4950    1.3874    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0364   -2.1218    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1573   -3.1291   -3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0070   -2.2604   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2731   -1.0621    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9263   -1.7664   -3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 35  1  0  0  0  0
-  3 67  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 46  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 48  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 28  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 30  2  0  0  0  0
- 26 31  1  0  0  0  0
- 26 33  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46945263
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-64
-26
-81
-71
-51
-65
-20
-78
-30
-55
-6
-85
-33
-80
-75
-60
-83
-27
-22
-84
-74
-67
-49
-53
-18
-43
-61
-70
-52
-59
-48
-77
-44
-40
-10
-19
-54
-79
-17
-63
-38
-82
-29
-42
-58
-76
-73
-57
-16
-25
-12
-69
-32
-31
-28
-37
-35
-62
-66
-39
-5
-36
-21
-72
-14
-45
-47
-7
-13
-50
-8
-56
-11
-34
-15
-9
-68
-4
-46
-3
-24
-23
-41
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 -0.15
-18 -0.15
-19 0.09
-2 -0.57
-20 0.69
-21 -0.15
-22 -0.15
-23 0.12
-25 0.54
-27 0.3
-28 -0.15
-3 -0.68
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.28
-36 -0.15
-4 0.59
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.37
-55 0.37
-56 0.15
-59 0.15
-6 -0.49
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-66 0.15
-67 0.4
-7 -0.55
-8 -0.73
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 4 5 10 14 15 rings
-6 16 17 18 19 21 22 rings
-6 23 24 26 28 31 32 rings
-6 24 26 30 33 34 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02CC53EF00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.0775
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.049
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18334296453187650329
-11135926 11 18333447638547565093
-11434127 23 17313385681712546913
-12107183 9 17687183089375202337
-12788726 201 18125427863765239718
-13150687 139 18337124436170326492
-13165053 182 16597321252185358036
-13692114 37 18341046432727312944
-140371 6 17693375538545941929
-14114206 34 17911778473911612231
-14725015 67 16032662022196842451
-14790565 3 18335989765360380136
-15250474 111 18337382756614418993
-15264996 163 17905319977439707991
-15406563 185 17560513036252552299
-15444296 8 17407416083613223774
-16067690 210 17911236444680501622
-16993438 75 17752781391553475915
-17974551 9 14898587301846175547
-18365409 1 18047200927205616276
-18681886 176 18339640041349150864
-19301679 30 18337963277949020057
-19311894 1 17837772596682869366
-19319366 153 18334855056063565542
-1979834 28 17840856383385617419
-21133410 62 18043795693151977815
-21772528 278 18042983131997801180
-23536364 44 17686894334602471726
-23559900 14 17768537088663802749
-5776283 40 18198647517772756198
-6608658 132 18055624269181821071
-9658208 31 18268153235638663464
-9982175 49 18189312659694659930
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-698.35
-14.26
-7.79
-2.13
-8.27
-6.85
--0.62
--16.44
--0.72
--2.56
--2.28
--1.89
-2.85
--5.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1505.041
-
-> <PUBCHEM_SHAPE_VOLUME>
-383.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007097.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007097.sdf
deleted file mode 100644
index 0a14526e9a31d4322bd08348470e0ddb5288ae46..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007097.sdf
+++ /dev/null
@@ -1,163 +0,0 @@
-25224338
-  -OEChem-10062121563D
-
- 16 17  0     0  0  0  0  0  0999 V2000
-   -1.8668    1.8350   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0427    0.9764    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6094   -0.7962   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8050    1.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2116   -2.7224   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7013   -0.5162    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3434   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3659    0.9219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1210   -0.7501    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8348    0.3834   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8776    0.5758    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5618   -1.7362    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3952   -1.4400   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9155    0.4222   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7041   -3.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0449   -3.2967   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4 11  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25224338
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.24
-10 -0.05
-11 0.84
-12 0.15
-13 0.37
-14 0.15
-15 0.4
-16 0.4
-2 -0.57
-3 -0.54
-4 -0.66
-5 -0.9
-6 0.01
-7 0.21
-8 0.58
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-5 1 6 8 9 10 rings
-6 3 4 6 7 8 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-11
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0180E49200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-26.9513
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.798
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12423570 1 16958706492113622989
-12897270 3 18410854348000813509
-13380535 76 18335978684312549283
-14325111 11 18410573989562781280
-16945 1 18338517559360542917
-193761 8 17834114147755403852
-19973954 147 18122627154509564761
-20871998 184 17911809281606634558
-21040471 1 18338797926383319300
-21501502 16 18266455400194489409
-23235685 24 18409725188008175201
-23402655 69 18268695144573376917
-23463225 33 18262231115175117482
-23552423 10 18193278494550111983
-23559900 14 18271254928186857596
-241688 4 16682035835364949059
-2748010 2 18410014295141530652
-5084963 1 18131072679162898953
-528886 8 18411131463575097809
-7364860 26 18126564509669440766
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-209.41
-3.52
-2.19
-0.59
-0.07
-0.89
-0
--1.25
-0
-0.25
-0
--0.07
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-444.567
-
-> <PUBCHEM_SHAPE_VOLUME>
-119.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007124.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007124.sdf
deleted file mode 100644
index 91fbfdfd59f615dbfa69bd6b557792b26afe5488..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007124.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-49830427
-  -OEChem-10062121563D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    7.4980    1.4103   -1.2288 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5123   -0.0699   -0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5044    1.6170    0.9301 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9736   -1.4077    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3860   -0.3630    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1855    0.7889   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4603    0.3887   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1841    1.1085    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5252    0.9168    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9721    0.3162   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2005    0.6312   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7230   -0.2471    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1353   -0.1158    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1418   -0.7997    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4164    1.5895   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7562   -0.6423    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0306    1.7470   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8910    0.5118   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4491    0.1470    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7992   -1.6336    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2116   -1.5022    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1898   -0.2056    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0436   -2.2611    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3844    0.6953   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9804   -1.1245   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3032   -1.2818   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1664   -0.2137    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5326   -1.8038    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0430    2.4727   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1824   -1.5530    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6110    2.7450   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8356    1.5931   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5150    1.7465   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4867    1.4006   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9436   -2.2903    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1706   -2.0105    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1042   -3.3407    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3451   -1.8847   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7742   -2.1768   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0586    1.6928    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 27  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 27  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 21  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 38  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830427
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-29
-8
-17
-9
-19
-16
-6
-31
-27
-3
-22
-14
-7
-10
-28
-18
-11
-30
-15
-21
-12
-20
-5
-4
-2
-25
-24
-26
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.34
-10 0.09
-11 0.12
-12 0.12
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.35
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.69
-23 -0.15
-24 1.16
-25 -0.14
-26 -0.14
-27 0.62
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.37
-5 -0.57
-6 -0.55
-7 -0.55
-8 -0.51
-9 -0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 9 donor
-6 10 11 14 15 16 17 rings
-6 12 13 18 20 21 23 rings
-6 8 9 19 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A1B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.6677
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.721
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18050568443806461643
-10299344 5 18343301461691831319
-10391435 84 17968096468914499827
-10595046 47 18337671915028879778
-10670039 82 10737275862910908759
-10968037 39 18407759235975155863
-11315181 36 18202003223360990081
-11524674 6 16343698846879514135
-11638347 137 16732697230391612426
-11724838 91 18335138700763638990
-12089408 11 18272369755250844107
-12516196 113 18342174457878309864
-12643181 29 17603870027079507971
-13533116 47 17677043534703277378
-13835254 42 18262234396968845844
-13885169 127 18410573947356965317
-13914758 101 8646775507808415398
-13968360 50 14418126297017108305
-14118638 360 16733259045856449512
-14123256 10 18408040714677173574
-14150022 121 17346606223382529905
-14251764 18 18342738520280761447
-14251764 46 16588024614935935707
-14933364 13 18342738503211746520
-15301273 46 15698286598646719452
-15419008 47 14908178620948127059
-15461852 350 16558740214723122885
-15510794 2 17603590729287264947
-15716309 27 18272367560227189327
-15840311 113 18409732890024202316
-16120349 18 18333731351323316140
-18335252 98 18411139125612312779
-20157964 124 18260550009610613834
-21049683 271 18413107281596941393
-21130935 74 18270963440502026835
-21150785 3 18260828206646095218
-21267235 1 18409732846551795605
-21315763 28 18337389345336668386
-22224240 67 17676487250354183818
-232437 2 18411700976539487454
-23516275 137 17845112704667141047
-23522609 53 18195838252268059057
-23559900 14 18335698394509799497
-249057 3 16298392387355376311
-335352 9 18412822504797026311
-33684 2 18410292510180028250
-34797466 226 18131351917242233876
-397830 11 15266195103700566471
-4073 2 18040722497832624938
-4325135 7 18410012143631908388
-5758199 1 18409449180720089467
-59682541 35 18409731785415279571
-67123 10 18411981373289184427
-8209 1 18410575088958046213
-9831232 110 17913495640972008070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-502.16
-29.3
-1.71
-0.69
-3.81
-0.21
--0.04
-0.12
--0.19
--1.3
-0
--0.22
--0.07
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1094.615
-
-> <PUBCHEM_SHAPE_VOLUME>
-271
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007138.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007138.sdf
deleted file mode 100644
index c46251742c339d1d49cf6f2be9d315eb5fc753c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007138.sdf
+++ /dev/null
@@ -1,206 +0,0 @@
-12553292
-  -OEChem-10062121563D
-
- 22 23  0     0  0  0  0  0  0999 V2000
-    0.4733   -2.1253    0.7126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1781    2.4976   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5141   -1.8689    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2199    1.0769    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2272    0.4219   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9891    0.4927    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4984    0.5220    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3980   -0.7708    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1769    1.2953   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8393   -0.8552    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5894    0.9720    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6717   -0.4775   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8536    0.4227    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9360   -1.0268   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0269   -0.5767   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2126    2.0610    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1759    0.6891   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4663    1.7498    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8570   -0.8131   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7031    0.7734    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0737   -1.7961   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0117   -1.0024   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3 10  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-12553292
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.14
-10 0.62
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.4
-17 0.37
-18 0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-3 -0.57
-4 -0.6
-5 -0.49
-6 0.11
-7 0.1
-8 0.15
-9 0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 6 8 9 10 rings
-6 7 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00BF8C4C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.522
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.52
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18129664230669988559
-11471102 20 18334855004529271799
-11578080 2 17985514854638911681
-12932764 1 16950274118248891291
-13221675 6 18412544275913809835
-13380535 76 18264203802423472392
-13581323 91 17203605973854881407
-14144814 61 18202282502717953073
-14250199 8 18409448111130489453
-14251717 144 18335698355796785419
-15279307 12 18343582958275494263
-15375462 189 18339642239681485115
-15442244 35 18341615850062893808
-15536298 74 18272931630987486362
-15669948 3 17488741310911165861
-15775835 57 18343306984982824717
-16752209 62 17703493429860677063
-16945 1 18260259729117353802
-18186145 218 18407758153089535447
-19422 9 18272371988185406175
-200 152 18271232868659182077
-20279233 1 16805316717219678089
-20645477 70 18409440380553620079
-21634736 98 18341611572412682222
-21730867 7 18113615702878335765
-221490 88 18335147539152700114
-22445834 79 18340487755754765131
-2255824 54 18408324401978760054
-23402539 116 18339355246183521066
-23402655 69 18410856538276067357
-23463225 33 18272089379142040239
-23598291 2 18341902852657330693
-2748010 2 18044670921054098338
-474 4 18193274332658905908
-57096353 35 18199465648427616389
-581208 293 18336260232013729016
-7364860 26 18272086132474091344
-77492 1 18202285818432796513
-81228 2 15444626766458802579
-90525 40 17989207040686090127
-9981440 41 17693080178161380080
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-288.86
-6.81
-1.96
-0.89
-2.25
-0.02
-0.03
--0.62
-0.37
--1.54
--0.08
-0.52
--0.1
--0.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-620.933
-
-> <PUBCHEM_SHAPE_VOLUME>
-159.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007151.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007151.sdf
deleted file mode 100644
index b3a01bee1e0937e11e192289d02237b645e6d398..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007151.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-9956874
-  -OEChem-10062121563D
-
- 71 76  0     0  0  0  0  0  0999 V2000
-    5.1222    0.0073    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8325   -1.6873    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5971    0.6059    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2809    1.7681   -1.7316 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5316    3.1945   -2.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6204    3.3985   -1.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6412   -0.9235   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8494   -0.1194    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4730   -1.8776   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3086    0.0522    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1842   -1.1109   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0245    0.8294    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2254   -2.6117   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0013   -0.8339    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6474   -2.9904   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1585   -1.8205    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4678    0.5323    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3832    1.4624   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4864    1.3553    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0859    1.9492   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4106   -0.3222    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7977    1.5156    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3263    2.8464   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7651    2.6412   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8356    0.6731    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0313    2.5129    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1083    0.8283    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3040    2.6681    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3425    1.8258    2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8138   -0.9912   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0433   -1.8077   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9196   -1.4199   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2952   -2.9451    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0623   -2.1793   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4379   -3.7044    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3214   -3.3214   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8183   -0.3360   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7012   -0.7155    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3081   -2.5348    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6700   -2.5236   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1060    0.7892    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1935   -0.4898    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3587   -1.8220   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3003   -0.5941   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7851    1.4714    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2072    1.4993   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2262   -2.1294   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6012   -3.5095   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9919   -0.3237    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1156   -0.0864   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2717   -3.1614   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6576   -3.9069    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4210   -2.1701    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0518   -1.3673    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5746   -1.3741    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1623   -0.0130    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5623   -0.2647    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4284    2.9404   -3.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5974   -0.0830   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2329    3.1781    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2866    3.1613   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8805    4.0458   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4865    3.4448    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3318    1.9516    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4846   -0.5305   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0279   -1.6650    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7292   -0.5308   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6154   -3.2518    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7507   -1.8808   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6402   -4.5934    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2114   -3.9125   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 18  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 23  1  0  0  0  0
-  6 61  1  0  0  0  0
-  6 62  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 16 54  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 59  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 60  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 63  1  0  0  0  0
- 29 64  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 67  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 68  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 69  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 70  1  0  0  0  0
- 36 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9956874
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-21
-14
-16
-23
-4
-6
-22
-19
-9
-1
-15
-18
-10
-17
-24
-20
-5
-3
-11
-7
-8
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.36
-13 0.27
-14 0.27
-17 -0.33
-18 0.11
-19 -0.05
-2 -0.81
-21 0.18
-22 0.05
-23 0.41
-24 0.47
-25 -0.15
-26 -0.15
-27 0.08
-28 -0.15
-29 -0.15
-3 0.05
-30 0.42
-31 -0.14
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.57
-5 -0.62
-58 0.15
-59 0.15
-6 -0.9
-60 0.15
-61 0.4
-62 0.4
-63 0.15
-64 0.15
-67 0.15
-68 0.15
-69 0.15
-7 0.27
-70 0.15
-71 0.15
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 6 cation
-1 6 donor
-3 3 4 18 cation
-3 4 5 24 cation
-5 2 13 14 15 16 rings
-5 3 17 18 19 20 rings
-6 22 25 26 27 28 29 rings
-6 31 32 33 34 35 36 rings
-6 4 5 18 20 23 24 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0097EE0A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.6521
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.179
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 7781518110039706703
-10319688 67 12463567383206289375
-10533779 47 18271533095870043283
-10673678 19 12468355743687082152
-11135926 11 17630865258466976496
-11331351 85 18337946900912081709
-11607047 141 18336837489105106797
-12342043 65 18341323436210883168
-131258 43 18262255411774216076
-13617811 41 17385438830627654128
-13673619 4 18411983533795020944
-13690498 29 18261392179455802542
-13782708 43 18410848829257865170
-14117953 113 17895744206546401775
-14415361 349 18264490766063114550
-14565420 104 10591770878381813988
-14675020 138 13110973032322858101
-14918310 93 18411975841361687007
-15198563 99 17313104103419219341
-15324884 4 18121746549145008724
-16991971 28 18040438823932748803
-16994733 274 11025800924508854919
-19301679 30 17561090164114635936
-19315958 150 18200027494231447400
-19841028 212 18131632304986330658
-20165401 70 18060133284346109679
-20505436 4 16269666671676852704
-20982279 24 18263096543192790291
-21057603 307 18114478846014592124
-21130935 74 17986670575189031259
-21307412 95 18040444312642711539
-21641784 216 16298374730449586484
-21792938 169 18127673016003181312
-23569943 247 18338799992353273915
-23576562 1 17313105242018524357
-25269216 80 16877947114340959375
-255183 451 18260550039042655692
-3504750 166 18201434797208267215
-484985 159 18127693712870429568
-5372103 7 14852465384165289518
-57816373 69 18267298910449457949
-58260988 647 18343866619232225842
-6058803 2 14474671006390840968
-6691757 9 13758059767227918692
-9831232 110 18410852132035175942
-9980921 177 11383845831560518020
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-710.09
-25.41
-4.53
-2.19
-11.77
-0.74
--0.54
-39.96
--1.48
--4.97
--1.47
--1.53
--2.49
-3.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1558.79
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007266.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007266.sdf
deleted file mode 100644
index ab982ccfc380f4571dda024b4590d3bdb782fc92..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007266.sdf
+++ /dev/null
@@ -1,478 +0,0 @@
-49830908
-  -OEChem-10062121563D
-
- 64 68  0     0  0  0  0  0  0999 V2000
-    8.4012    2.2878    1.4895 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5503   -1.7234    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0173   -0.9243   -0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1148    0.1598   -1.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5603    0.3456   -0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2071    0.9205   -2.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8957    1.3119   -1.9761 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9505    0.7140    0.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2495    0.7497    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2840   -0.1463   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6246   -0.5070   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4882   -0.6729    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2325   -1.3785    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8049   -1.8404    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4036   -1.1450   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3781   -1.4008    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0936   -0.3173    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0783   -1.5490    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0945    0.7318   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4272   -1.8945    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8731   -1.0820   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2877    0.7914    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6022    0.3702    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2608    0.9604    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0237    1.2934   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2210   -0.7383   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6356    1.1351    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1692    2.3211    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3864    2.5317   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0727    0.0737    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5801    0.4376    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8360   -0.6624   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1468   -0.9718   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6350    1.2283    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2018   -0.1809   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9459    0.9191    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4211   -2.1483   -1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4323   -1.6686    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8089   -2.9196    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7957   -1.2965   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4176   -1.5097   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3312   -0.3243    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0376   -1.9356    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4881   -1.9769    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8395   -2.5903    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0590    0.1383   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5915   -1.9488   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4532    1.3987    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7694    0.3872    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4317    1.0137   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9069   -1.3796   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9184    2.0017    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7877    1.9403   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0490    1.1728   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6189    3.0779    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1164    3.4819   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1502    1.5338    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1451    1.5658    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0682   -1.3173   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2281   -0.4107   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7670    1.5348    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4384   -2.1231   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7341   -2.1631   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3028   -3.0760   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 53  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 48  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 33  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 37  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 37 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830908
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-42
-156
-70
-123
-61
-87
-121
-75
-141
-126
-162
-107
-81
-164
-77
-13
-63
-149
-68
-137
-154
-155
-127
-55
-138
-98
-112
-157
-33
-28
-132
-34
-133
-139
-43
-136
-73
-105
-83
-45
-117
-119
-50
-159
-92
-79
-122
-1
-111
-108
-101
-106
-96
-84
-94
-91
-89
-52
-140
-65
-12
-125
-131
-165
-104
-66
-93
-102
-129
-152
-36
-153
-53
-27
-147
-135
-60
-4
-48
-163
-71
-69
-120
-148
-144
-88
-128
-97
-90
-115
-21
-47
-26
-64
-25
-146
-116
-151
-16
-76
-3
-95
-143
-72
-150
-62
-6
-118
-114
-29
-130
-7
-99
-11
-103
-166
-49
-20
-15
-110
-35
-142
-145
-78
-46
-74
-57
-24
-39
-14
-109
-40
-160
-19
-17
-59
-134
-32
-41
-5
-22
-54
-113
-80
-51
-100
-44
-10
-124
-85
-38
-31
-82
-158
-58
-56
-67
-161
-86
-18
-23
-30
-37
-8
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.19
-11 -0.15
-13 0.08
-15 0.26
-16 0.28
-18 -0.15
-19 0.37
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.12
-24 -0.3
-25 -0.3
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.69
-31 0.12
-32 -0.15
-33 -0.14
-34 0.19
-35 -0.15
-36 -0.15
-37 0.14
-4 0.3
-44 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.37
-58 0.37
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-7 -0.88
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 6 7 19 cation
-5 4 6 10 11 19 rings
-5 5 24 25 28 29 rings
-6 10 11 12 13 18 20 rings
-6 17 21 22 23 26 27 rings
-6 31 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-124
-
-> <PUBCHEM_CONFORMER_ID>
-02F85BFC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.2228
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.113
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18040716991098423441
-10162869 55 13326852236695583664
-10165383 225 18261109660839033667
-10577160 183 15769774633472708309
-10580692 12 18409167706555729539
-10674148 151 18187645820987666393
-11146346 60 15936674983858029797
-12089408 11 16081084905089386858
-12104220 1 18261107457990841989
-13553644 42 18265051341691242966
-14118638 360 17385998452219038682
-15064986 266 18271246006437249733
-15065858 18 18202282520177754498
-15392192 104 13479131277492042832
-15419008 47 18334287700455763940
-15510794 2 18342177765251184150
-17686467 74 8718829773674560723
-20721686 146 18270398271290073933
-21026386 80 17988927734398748047
-21781055 127 17531538598194217406
-21792961 116 17988926639039662241
-21792965 68 17917160408512504105
-24771293 8 18113336397830943471
-335352 9 13902189300472833483
-4017518 198 18409448116286612019
-4173938 188 10809352151865374532
-4353968 344 13326855509972483531
-44280117 145 18192713564464572383
-4625314 4 18342738563357275258
-5028188 123 18261393390404951855
-59521660 218 16773524265583193471
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-712.54
-39.57
-2.08
-1.58
-38.79
-0.23
--0.55
-7.74
--1.6
--2.89
-0.23
--0.18
-0.21
-3.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1567.579
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007296.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007296.sdf
deleted file mode 100644
index 32be9672a829b070401b34460361cb68fe693232..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007296.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-49830490
-  -OEChem-10052120443D
-
- 51 53  0     1  0  0  0  0  0999 V2000
-    4.8056   -1.8410    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4652    3.5334    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7969    1.5921    0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5149   -2.3358   -0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0868    2.2367    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1694    1.4024   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4083    2.5807    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4926    0.1497    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8443    1.8867   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4907   -0.6187   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4115    2.2908    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6287    1.4982    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8423    1.1183   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1657   -0.1345   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9642   -0.0225    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1521   -2.2845    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8354    2.0353    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5898    0.2007   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0030    1.2750    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7576   -0.5596   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5087   -3.2065    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1753   -0.8112   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9382   -3.7080    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1870   -0.6154    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3321   -1.7684   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3267   -1.3963    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5101   -2.4977   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0112    3.1897   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7788    0.5835    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6570    3.2635    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3867    3.0667    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4185    1.6912    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9726   -0.2419    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6031    2.8598   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3631    1.4930   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9292   -0.7117   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2390   -2.8215   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8570   -1.4429    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8869    3.0449    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6771   -0.2467   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9242    1.7444    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6752   -1.5727   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3643   -2.6786    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8160   -4.0564    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1659   -4.3709    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6491   -2.8758    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0945   -4.2691    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1182    0.0930    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5968   -1.9524   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1421   -1.2878    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6850   -3.2514   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 26  2  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 34  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830490
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-7
-129
-162
-88
-51
-146
-163
-126
-90
-150
-183
-151
-66
-123
-42
-184
-157
-33
-171
-17
-107
-41
-175
-15
-112
-105
-21
-176
-134
-137
-174
-149
-147
-76
-24
-168
-120
-124
-99
-25
-98
-78
-187
-23
-63
-182
-166
-77
-74
-173
-108
-169
-135
-64
-83
-185
-131
-139
-69
-186
-138
-12
-11
-70
-125
-158
-165
-110
-93
-75
-32
-81
-85
-54
-20
-60
-96
-109
-26
-121
-16
-178
-57
-130
-101
-180
-36
-10
-117
-30
-22
-104
-13
-128
-45
-71
-97
-102
-6
-46
-143
-116
-179
-62
-153
-127
-133
-14
-132
-65
-94
-114
-188
-140
-87
-118
-2
-35
-79
-177
-189
-82
-160
-68
-44
-144
-3
-47
-53
-49
-159
-106
-48
-113
-154
-8
-19
-95
-170
-89
-115
-39
-111
-40
-28
-5
-100
-161
-59
-58
-92
-181
-156
-38
-43
-167
-145
-91
-52
-122
-50
-119
-73
-84
-37
-80
-61
-67
-141
-72
-31
-172
-55
-103
-164
-34
-9
-155
-56
-27
-136
-29
-148
-152
-86
-4
-142
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.36
-10 0.08
-11 0.54
-12 0.09
-13 -0.15
-14 -0.15
-16 0.28
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-24 -0.15
-25 -0.15
-26 0.16
-27 0.16
-29 0.37
-3 -0.73
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-48 0.15
-49 0.15
-5 0.44
-50 0.15
-51 0.15
-6 -0.14
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 23 hydrophobe
-1 3 donor
-1 4 acceptor
-6 12 15 17 18 19 20 rings
-6 4 22 24 25 26 27 rings
-6 6 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02F85A5A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.5206
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11023830600304876845
-10319926 262 16773810186178186977
-10533779 1 9294999129453142722
-10622 236 18262513698200629794
-11991303 11 17824533073090282685
-1200032 147 11311767385414364694
-12166972 35 18041002855647814213
-12422481 6 16415210030761719437
-13533116 47 18339926021018690561
-13782708 43 18335137609472791119
-14216079 64 18343023333164466495
-14251764 75 10159688106355600062
-14344974 204 17976816494536890866
-14347332 77 18412827988858827005
-14428016 204 11815889076544050034
-14565420 104 16770689935092567072
-15183329 4 18130797801836184247
-15475509 35 18343579651392957864
-15519825 34 15051150394862570511
-15803439 3 14779558854990744224
-1979834 28 16558761091704145692
-19841028 212 18334294275211599634
-208703 8 18336257947539988202
-21130935 74 18198624531360936459
-21304303 94 17967535726800849048
-21344244 181 17894917364431808435
-21344244 78 16272210803590003240
-21585481 104 17022902311735355053
-21585483 132 18041271072493934354
-21792938 131 18335975403279880499
-21792938 703 18040723571832743362
-23522609 53 18052575220074134545
-23559900 14 17970633119955488577
-23569943 247 18410293593298700131
-270888 7 9439394740416972010
-2748736 6 8430322303396397319
-3004659 81 18186520999455224512
-3472631 163 8214148447335282273
-34797466 226 16371009675998976885
-397830 11 12463287051112866517
-406291 66 18335698291974416522
-4073 2 17910393123599265897
-439807 62 18334861606168390255
-46194498 28 17313664983029780533
-465052 167 17917440855494254268
-474113 269 18341601604284328895
-5104073 3 17775569740707348145
-5372103 7 15938672981048344316
-54039377 194 18337393743378613030
-5718773 13 18410007711236636994
-5874358 3 17345169269138213647
-6201460 15 17539114070397458394
-6327066 14 8934706808639973730
-7970288 3 18411978052942367750
-96874 4 18410571777649622070
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.95
-22.3
-4.13
-1.34
-4.99
-1.21
--0.18
-28.54
-0.88
--5.12
-1.21
--1.48
--0.13
--3.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1143.773
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007372.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007372.sdf
deleted file mode 100644
index c4369648ca141b9e14e3ab9648ce081020691faf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007372.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-49830619
-  -OEChem-10052120443D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -2.3749    4.8479   -0.7364 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4209    0.7373    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0478   -1.7760   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5996   -0.9547   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8323   -1.0938   -0.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7697    1.1937    0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8547   -2.4167   -2.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1732   -1.5073    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5284    0.7057    1.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6712   -1.2724    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2248   -1.1242    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7044   -0.6391    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7450   -0.5640    2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0243   -2.7576    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4042   -0.3856   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8595   -1.7615   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5335    0.9382   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3094   -1.1001   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3826    0.0333    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5267    1.9452   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7286   -0.2703    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0908   -2.2387   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4444   -1.7338   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6818   -2.3824   -2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3413   -2.4680    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0382    2.2512   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0349    2.6197    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9420    3.2317   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9453    3.6003    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4337    3.9062   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8572    0.4359    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5247   -1.5584    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9722   -0.0600    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7137   -0.7124    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7138   -1.1426   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7558   -0.6191    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0613   -1.0266    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4742    0.4947    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2921   -3.2526    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0083   -2.8655    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0581   -3.3059    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8174   -2.2780   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1046    1.0785   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4670   -3.0158   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3630   -1.7266   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6723   -2.9069   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7636   -3.4650    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4133    1.7444   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4031    2.3922    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1818    1.6566    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3214    3.4715   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3290    4.1252    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4867    0.0810    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3110    1.3498    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8616   -0.3110    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 16  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830619
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-19
-38
-27
-3
-25
-15
-45
-22
-24
-4
-34
-40
-43
-16
-30
-26
-44
-41
-32
-37
-29
-39
-10
-13
-12
-31
-2
-17
-36
-20
-18
-28
-23
-33
-6
-5
-42
-14
-21
-11
-8
-35
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-11 0.37
-12 0.28
-15 -0.2
-16 0.72
-17 0.17
-18 0.36
-19 0.1
-2 -0.68
-20 0.05
-21 0.58
-22 -0.18
-23 -0.15
-24 0.16
-25 0.02
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.87
-30 0.19
-31 0.37
-4 0.33
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.4
-51 0.15
-52 0.15
-6 -0.57
-7 -0.62
-8 -0.62
-9 -0.82
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 5 acceptor
-1 9 donor
-3 10 13 14 hydrophobe
-3 4 6 19 cation
-3 8 9 21 cation
-4 3 5 7 16 cation
-5 4 6 15 17 19 rings
-6 20 26 27 28 29 30 rings
-6 4 8 19 21 22 25 rings
-6 5 7 16 18 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02F85ADB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.2935
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.123
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18336000705053306162
-10688039 33 18333454235606333941
-11387372 6 16964050724500834338
-11456790 92 18113913671837758449
-11578080 2 16985141878376002122
-11828532 37 17677910096865147411
-12422481 6 18271817765441987315
-12741549 16 17531793775049349725
-12788726 201 18188223043328297880
-13140716 1 17977366559513512250
-13402501 40 18339079268997330909
-13540713 4 18198056981365516046
-13583140 156 18189902105454726351
-13965767 371 17917723387017036466
-14790565 3 17617099548031852932
-14840074 17 18271252719723801812
-15420108 30 17628915922211614756
-15775530 1 17480320979956033967
-16993438 75 18265883671729121701
-17980427 23 17489306464198829135
-19319366 153 17397286287418848125
-20739085 24 18192995056884428640
-20775438 99 13120563122921654163
-21033648 29 17560540446797477107
-21927370 108 17749380461304330604
-22182313 1 17843408375754272310
-238918 7 18127979603162749407
-3380486 145 18341316886126937127
-5104073 3 18192694671904984986
-513202 73 18264776458834905130
-58260988 114 17605272870503610018
-5951187 136 14185119859339182339
-6009941 240 17530951467706619663
-7097593 13 18194406825472306447
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.96
-11.88
-4.71
-2.28
-3.9
-5.87
--0.3
--6.55
-11.46
--3.04
--1.79
--1.48
--1.1
-1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1286.574
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007375.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007375.sdf
deleted file mode 100644
index bf1bb359167cc75c9708ceb7fc6a5d3c597e347d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007375.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-49830697
-  -OEChem-10052120443D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    7.2135    0.1471   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8079    1.4036   -1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8098    1.4036    1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3534    1.4186    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6497    0.2053    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4947    3.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3624   -0.9200    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6297   -0.2030    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9956    0.9125   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6258    1.2086    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9077    1.9886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4619   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1972    2.5282    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2683    1.6937   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8281   -0.6790   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7322    0.3760   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1639    3.5131    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7566    0.3466    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7442   -1.2245    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9383   -0.5427    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1035   -2.5627    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4004   -1.8489    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4591   -2.8724   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9200    0.5813   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2992   -2.0278   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6955   -3.1615   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1791   -4.5414   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7883   -1.2651    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1770    2.8735    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9968    2.5025   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9710   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8043    0.1938   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8900    4.5632    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7381   -1.7227    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3649   -3.3576   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4577   -2.0897   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7813   -3.9093   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3852   -5.2321   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5243   -4.8327    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0141   -4.6613   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 25 26  3  0  0  0  0
- 26 27  1  0  0  0  0
- 27 38  1  0  0  0  0
- 27 39  1  0  0  0  0
- 27 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830697
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-31
-33
-11
-20
-7
-12
-8
-34
-19
-4
-25
-26
-27
-22
-5
-21
-16
-15
-6
-17
-18
-3
-28
-2
-24
-14
-30
-13
-10
-29
-9
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.34
-10 0.12
-11 0.31
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.07
-16 -0.15
-17 0.16
-18 0.69
-19 0.43
-2 -0.34
-20 0.17
-21 -0.15
-22 -0.15
-23 -0.15
-24 1.16
-25 -0.07
-26 -0.2
-27 0.2
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-5 -0.55
-6 -0.62
-7 -0.55
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 27 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 6 9 10 11 13 17 rings
-6 8 19 20 21 22 23 rings
-6 9 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B2900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.6277
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.756
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10391435 84 18337379535383633019
-10411042 1 18266460005106442371
-10595046 47 18408324354702419284
-10835480 77 18337946771134719261
-117089 54 18192720166657800019
-11963148 33 18337101350204989994
-12107183 9 17256243748768040032
-1361 4 18411700963407198462
-13631057 29 18411698816107523827
-14168556 18 18268424818898794968
-14251732 16 18412262848228926378
-14429380 30 18264490762227121843
-14461889 52 18412256264487602714
-14659021 117 18261390087938916819
-15196674 1 18338798892972578432
-15250474 111 18116705214779050939
-15510800 12 17824546511974165859
-15803439 3 17464502371651540285
-16110190 28 18342181029652734009
-17844677 252 18267872675025217192
-18608769 82 18412542132783008816
-23559900 14 18411971465085261945
-239999 70 18127975205349120014
-3246875 12 18340762750005803408
-335352 9 18410851063511446741
-34797466 226 17775006752547366684
-394071 54 15553863578118330330
-4073 2 18187934958265368634
-4214541 1 18194683665894201569
-4325135 7 18409168788307154972
-4461854 278 17915471699300666063
-484989 97 18272376361016449658
-497634 4 18337111142418779549
-5104073 3 18269833117084324792
-550186 72 18411135835878887165
-6431902 208 18410008875452686903
-67856867 119 18261680353975697708
-7970288 3 18267020747178213431
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.03
-18.87
-4.49
-0.65
-14.87
-2.46
-0
-9.43
-0
--7.54
-0
-0.28
--0.07
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1109.536
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007421.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007421.sdf
deleted file mode 100644
index 6bba7ca6a8ea990e8a4cc383f071843569048a97..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007421.sdf
+++ /dev/null
@@ -1,411 +0,0 @@
-49831044
-  -OEChem-10052120443D
-
- 46 48  0     1  0  0  0  0  0999 V2000
-    3.7237    3.5650   -1.1930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2978   -3.8819   -2.9563 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8080    1.6963    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3766   -1.4558    1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9082    2.6073   -0.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1776   -3.0288   -0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6515    0.5553    0.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2035    3.5875   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9974    0.0189    0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5228    3.3983   -0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0351   -1.8598    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3743   -2.3979    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0470   -2.8639    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8186    0.4246    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6907   -0.2335    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4336    2.5641   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9889   -2.2240    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9875    1.7147   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5816    2.2079   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3100    1.6416    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0872   -0.3206    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7131    0.6217    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5649   -2.7301   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2879    2.0911   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5824   -3.5073   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2614    1.1947   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7711   -3.3853   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4633   -0.9930    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1545   -2.0731    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0287   -3.1642    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5227   -2.4356    3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5998   -3.7721    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0005   -0.1998    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5959   -1.7426    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3016    3.4385   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0445    0.7098    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1417   -0.4431   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1269   -1.3102    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9779    0.2436    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7825    1.1304    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7443   -0.3370    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5323    1.2488    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8958    4.4413   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6314   -2.6204   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2446   -4.0095   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3167    1.3917   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 25  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 33  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49831044
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-104
-68
-76
-106
-110
-72
-139
-159
-142
-155
-32
-98
-25
-118
-105
-86
-28
-165
-7
-135
-42
-108
-61
-152
-54
-107
-160
-67
-166
-125
-122
-22
-145
-154
-19
-129
-120
-99
-9
-96
-112
-115
-80
-77
-111
-147
-39
-162
-20
-90
-84
-15
-126
-94
-137
-30
-93
-49
-149
-131
-97
-27
-52
-124
-136
-158
-48
-59
-138
-127
-100
-109
-150
-82
-38
-57
-41
-71
-146
-116
-16
-85
-102
-91
-45
-113
-103
-65
-3
-140
-10
-132
-128
-37
-75
-133
-62
-101
-18
-153
-8
-31
-148
-64
-51
-23
-163
-34
-134
-60
-117
-164
-43
-123
-114
-69
-119
-143
-87
-46
-151
-58
-66
-5
-161
-53
-36
-50
-17
-83
-74
-11
-89
-33
-56
-92
-40
-47
-81
-55
-21
-63
-130
-88
-44
-26
-2
-78
-73
-141
-29
-13
-144
-4
-121
-14
-6
-157
-70
-35
-95
-24
-156
-12
-79
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.71
-11 0.51
-12 0.17
-14 0.28
-15 0.72
-16 -0.07
-17 -0.15
-18 0.41
-19 0.35
-2 -0.19
-20 -0.15
-23 -0.15
-24 0.18
-25 0.16
-26 0.16
-27 0.19
-29 0.4
-3 -0.34
-34 0.15
-35 0.4
-36 0.15
-4 -0.87
-43 0.27
-44 0.15
-45 0.15
-46 0.15
-5 -0.58
-6 -0.62
-7 -0.62
-8 0.3
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 8 donor
-3 14 21 22 hydrophobe
-4 4 7 9 15 cation
-5 8 10 16 19 20 rings
-6 6 12 17 23 25 27 rings
-6 7 9 15 18 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C8400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.7141
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18262516966576420353
-10675989 125 16826128548895180231
-10871710 139 18050010192188585606
-11115154 58 16979553258589296255
-11488393 25 17837507262451725994
-11578080 2 15793689989891141823
-12156800 1 16452693579699411455
-12422481 6 17906422491302508386
-12539773 59 16686591666390358603
-12553582 1 17544193139680147004
-14840074 17 18411143567357427289
-15297060 5 17632025238396039171
-20905425 154 18044660793368123241
-21197605 99 18191321549100949515
-21315764 371 16839045237118641341
-23559900 14 17763742096717010661
-25222932 49 17968107460353346499
-3380486 77 16813151953296859592
-35225 105 17558797733504031311
-5081480 168 17195749770037895015
-6287921 2 17914346679945442667
-6438718 38 18053401064811063776
-6823239 73 17763747589784665419
-81228 2 17833256893890016336
-9709674 26 17903351512017545489
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.51
-7.19
-6.01
-2.02
-0.67
-0.94
--0.18
--5.66
--0.87
--1.67
-2.59
--0.97
-2.61
--2.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1076.676
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007479.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007479.sdf
deleted file mode 100644
index 97fd9c9930dfdd3e343955eca3cd3c63af151eae..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007479.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-49830954
-  -OEChem-10052120443D
-
- 36 37  0     0  0  0  0  0  0999 V2000
-   -0.7794    1.0940    0.7498 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8628    2.3449   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1242   -0.2028    0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3295   -0.9360   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7179   -1.2621   -1.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5028   -0.7627    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0860   -1.1878    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9237    0.5473   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8289   -0.1259    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3608    0.9095    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4551    0.5026   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0201   -0.5741   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7335    1.1342   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0145    0.4164    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2287    1.1023    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9834   -0.9326    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4121    0.4389    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1665   -1.5960    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3809   -0.9101    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5784   -0.6542    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1969   -1.5607    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0304   -1.3292   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8571   -2.1505    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8271    0.4546   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2705    1.3686    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4076    0.4382    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0525    0.1301   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6423    1.8468   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4858    1.0394    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2832    2.1531   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0621   -1.4999    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3374   -2.0544   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6749   -1.0208   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3577    0.9728    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1420   -2.6445    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3019   -1.4262    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 12  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830954
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-14
-32
-21
-37
-17
-40
-28
-24
-27
-30
-38
-36
-23
-20
-9
-3
-19
-25
-12
-10
-34
-35
-29
-13
-4
-15
-18
-33
-11
-16
-8
-7
-39
-31
-6
-26
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-11 -0.05
-12 0.31
-13 0.57
-14 0.09
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-26 0.4
-3 -0.85
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-4 -0.57
-5 -0.88
-7 0.37
-9 0.46
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 10 hydrophobe
-1 2 acceptor
-1 3 donor
-1 5 cation
-1 5 donor
-3 3 4 9 cation
-5 1 4 9 11 12 rings
-6 14 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02F85C2A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.1051
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.595
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11089746 13 16988839489073240913
-11796584 16 17894915143917846203
-12236239 1 18343300404961032490
-12596602 18 18131067190411245850
-12730499 353 11600007669354021068
-13533116 47 18409727327202764354
-14123256 10 10447925075403209633
-14251718 22 11024107647080601689
-14251764 18 18410576206577984083
-14341114 176 18334017193975337323
-14573314 32 17240754069426614303
-15142383 8 17968088699244716981
-15183329 4 18040990727203384705
-15342168 16 12463271653660476010
-15375462 189 18341322362848380064
-15527383 91 18113336427072703684
-19141452 34 17603587469206678883
-20281389 69 18260548918789413737
-20567600 75 17748819688181891039
-21054139 6 15984810563571190861
-21267235 1 18408887300914995178
-21521721 280 7925619029705814143
-22224240 67 16988554710596967774
-23035841 295 13118001098232250833
-23402539 116 18341889719295835229
-23536379 177 18187364329279362201
-23559900 14 18114462365555260897
-23622692 88 18272369789135673142
-26918003 58 18334859437199415043
-2767999 5 16988843874039567379
-4072396 5 17989205928062661343
-4073 2 17604717797039921403
-42630746 31 17418098689200724470
-465052 167 18410017658248980134
-5104073 3 18199475535806296435
-5207 217 11239992373831918187
-59755656 215 17703801283851403846
-8272917 22 18334297582478491222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-374.05
-15.27
-1.6
-1.01
-19.58
-0.27
-0.29
-0.03
--3.98
--0.88
-0.08
--0.18
--0.25
--0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-770.496
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007559.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007559.sdf
deleted file mode 100644
index bf01c2407bca15aa88ae2c4e34c5b9b993b2b0dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007559.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-49830765
-  -OEChem-10052120443D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -5.7189    0.2390   -0.4005 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2824   -4.6272    0.2299 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2016   -4.0614    1.0953 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9600   -4.1436   -1.0755 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9859   -0.6053    1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0443   -1.5059   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4136    2.4042    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7048    0.5302   -0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7366    0.4798    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7178    2.6870   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0745    0.6972   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9460   -0.1019   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9300    2.0839   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8697    1.8493    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0593    0.0260   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6959    1.8247    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4160    0.7510    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2031   -1.2618   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9082   -2.3655    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0283    0.6253    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9843    2.5242   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7431    0.1777    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3014    0.0762    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2574    1.9750   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1831    2.7491   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2339    1.8661   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8418   -1.0843   -2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3481   -3.8092    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6997    0.8109   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3694   -0.1481    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2390   -1.6123   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5667   -2.0440   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9707   -1.9069   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4234    3.4073   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2040   -2.2062   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3836   -2.1489    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4507    1.1211   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1971    0.0877    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8742    3.4816   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3084    3.8240   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4044   -0.8760    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0997    2.5487   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2819    2.1012   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0180   -2.0168   -2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4514   -0.3013   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7871   -0.8197   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 39  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830765
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-27
-24
-48
-41
-5
-34
-15
-12
-18
-26
-17
-20
-44
-38
-30
-47
-51
-23
-39
-42
-16
-13
-19
-14
-4
-11
-49
-46
-22
-45
-35
-8
-3
-36
-33
-52
-7
-28
-9
-25
-2
-6
-29
-43
-50
-40
-37
-21
-31
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.08
-10 -0.57
-11 0.04
-12 0.41
-13 0.26
-14 0.1
-15 0.3
-16 0.72
-17 0.09
-19 0.37
-2 -0.34
-20 -0.15
-21 -0.15
-22 0.54
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.11
-28 1.02
-3 -0.34
-33 0.4
-34 0.4
-37 0.37
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.57
-6 -0.87
-7 -0.6
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 27 hydrophobe
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-4 7 9 10 16 cation
-5 1 11 13 25 26 rings
-6 14 17 20 21 23 24 rings
-6 9 10 11 12 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B6D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.0138
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.749
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 10015566308625762668
-10050765 1 18265329702367900928
-10369192 42 14201402664046556136
-10391435 84 18271803545723037976
-10940486 97 18261111906500839980
-11524674 6 17774995782736253693
-11796584 16 18412543219905567736
-12643181 29 18410291398527491950
-13785724 45 17687474872510884419
-138480 1 17474098805606125483
-14251757 5 18410572898609264512
-14444916 359 18340781338402571195
-14856354 85 16443358558771377985
-14866123 147 18339072800755438635
-15042514 8 18192148412110020683
-15183329 4 18335980870277362352
-15230672 131 18263361404755580970
-15439362 3 17111553507675072509
-15510800 12 17488760982299401014
-15537594 2 17821723914773710240
-15927050 60 18340198614494241319
-16120349 21 18340217396623285707
-16719943 64 18409721846924578339
-19319366 153 17458900418946092426
-19958102 18 18337100173024456116
-20286276 3 18193275427775261769
-21133410 171 17114599554252745074
-21267235 1 18408325488790790985
-21307412 95 18200891578039497366
-21781051 124 18115326548052086849
-21781055 127 18126026896298538285
-23379529 103 18196659703654864810
-23559900 14 18342729758769901120
-23576562 1 18041287676341316668
-249057 3 18334856112657909628
-3004659 81 18335137575303638624
-335352 9 18409725149791709517
-3383291 50 18412821409037521003
-3610482 184 17749119893801239906
-4017518 198 18342454803252618863
-4073 2 18340762745800500384
-44062 13 18411701032046891298
-44880168 125 17916594265964311079
-508706 21 18341893030136086598
-5265222 85 18409169930489030156
-5385378 56 18124314905655364401
-57527585 21 14418946580374016279
-58902169 19 17676499337441681622
-59755656 215 18342176614384116966
-59755656 520 18335693928001982279
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-527.48
-17.47
-4.64
-1.16
-22.72
-7.29
-0.32
--1.02
-6.32
--6.94
-0
-2.2
-0.47
-1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.595
-
-> <PUBCHEM_SHAPE_VOLUME>
-299
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007574.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007574.sdf
deleted file mode 100644
index 725090512c36bcd63ac701e376a03bad177940f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007574.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-49830285
-  -OEChem-10052120443D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -4.5563   -1.7173   -0.7141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1582   -2.0008    0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9697   -0.4777    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2279    1.0193    0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5624    0.5768   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8309    2.7198    0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4048   -0.6706    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5852    0.0850   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6603   -0.7732    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7884   -1.9500    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9722   -0.2752    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8776    1.4089   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9448   -1.1913   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2182    1.7687   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1923    0.8093   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2350   -0.7041   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5252    1.3723    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2255   -2.8359    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7137   -2.8175    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0972    2.1391   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7325   -2.2267   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4942    2.7793   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2427    1.0726   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0858    3.3557    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7908    3.0326    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830285
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-10 -0.3
-11 0.36
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.16
-16 0.49
-17 0.72
-18 0.15
-19 0.27
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.4
-25 0.4
-3 -0.57
-4 -0.62
-5 -0.62
-6 -0.9
-7 -0.05
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-4 4 5 6 17 cation
-5 2 7 8 9 10 rings
-6 3 8 9 12 14 15 rings
-6 4 5 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02F8598D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.4124
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.783
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18335138661354870900
-10616163 171 18342176665760778815
-10967382 1 18408042935465344426
-10980938 120 18261675870414124040
-11045515 52 18188202221780787869
-11471102 20 18261106404990163542
-12162725 195 18408886239203303306
-12173636 292 18271800182067475453
-12403260 363 18336540603558436416
-12553582 1 18056745741029868991
-13380535 76 18261393390362702042
-13583140 156 16153984771898809024
-14144814 61 18336264556987630954
-14178342 30 18194664991413335386
-14787075 74 17899418868236521819
-15196674 1 18410012139258020924
-15442244 35 18193555562911547482
-15536298 74 18413390917300046798
-15775835 57 18410863135319414600
-16945 1 18336837475792508194
-17492 89 18411699846694712927
-17802600 8 18410005567879047188
-18186145 218 18334577919309850630
-19050596 39 18410294705182616803
-19422 9 18413107234256764143
-200 152 18410567431532718983
-20279233 1 15719109158506792611
-20300324 65 18272089435092678989
-20449540 30 18335697231043056749
-21267235 1 18410582789892859006
-21501502 16 18337670819574894331
-21524375 3 18261110820258780650
-22854114 111 18333452045104187820
-23402539 116 18341888631946494495
-23402655 69 18410009914280352029
-23557571 272 17703794721004153385
-23559900 14 18128248991706454062
-25610 137 18337392750897743387
-2748010 2 17330840630444998328
-2871803 45 18337666516228757855
-474 4 17967819383294118900
-4990 188 18202293481002593198
-5104073 3 18409729543046751706
-53777708 50 18339924814206798555
-57096353 35 18338796818308248151
-58051976 378 18412262869493331662
-603831 33 18341319076692425271
-6333272 397 18261394515564667930
-7364860 26 18340489946188332870
-7832392 63 18267024942653730248
-84936 182 18341893022004880040
-9709674 26 18410863148178378039
-9981440 41 17471287831100026464
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-326.82
-8.06
-2.31
-0.73
-1.32
-0.64
-0.03
-0.2
-1.46
-0.77
--0.3
-0.11
-0
--1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-724.163
-
-> <PUBCHEM_SHAPE_VOLUME>
-176.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007592.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007592.sdf
deleted file mode 100644
index 07cbe3e18fe76ed9e67ff3995025aac342c5c295..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007592.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-136027068
-  -OEChem-10062121563D
-
- 37 41  0     0  0  0  0  0  0999 V2000
-    3.9382    1.3809   -0.0042 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3680    3.9497   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3643    1.6817   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6793    2.7856   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7017   -0.4988    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7062    1.5694   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4834   -0.7724   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1377   -2.2298    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3435   -3.1090   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6197   -2.6555    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8007   -0.3292    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0059   -1.2169   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5993    0.3348   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2632    1.5339   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2184    0.4334   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2900    2.9205   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8545    0.2401    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1444   -0.3900    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2401   -1.7816    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3017    0.3885    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4931   -2.3947    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5547   -0.2244    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6503   -1.6160    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7904   -2.4937    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3164   -2.4372   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1229   -4.1532   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5119   -3.0663   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4478   -3.3309    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4595   -2.7214    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4379   -1.2096   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7733   -0.8531    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2812    3.6025   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3573   -2.4162    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2667    1.4751    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5680   -3.4782    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4562    0.3814    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6260   -2.0933    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027068
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.08
-11 -0.14
-12 0.18
-14 0.1
-15 0.19
-16 0.64
-17 0.46
-18 0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 0.56
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.49
-5 -0.57
-6 -0.71
-7 -0.18
-8 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 donor
-3 5 6 17 cation
-5 1 7 11 13 14 rings
-5 3 5 6 15 17 rings
-6 18 19 20 21 22 23 rings
-6 3 4 13 14 15 16 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BBC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.5912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.881
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266458707889279376
-10411042 1 18338517443765983390
-10906281 52 18188787165818769416
-10967382 1 18338799030611959500
-1100329 8 17907857650249993844
-11045515 52 18114463366288292509
-11963148 33 18335975484810938114
-12107183 9 18269847419810820977
-12553582 1 18340193146573157398
-12788726 201 18189896405267454738
-13004483 165 18340197501537873243
-13140716 1 18270118989822897768
-13533116 47 18268711778897038459
-13544653 18 18334301954480787931
-138480 1 18410856602758761284
-13911852 28 18411978023114993143
-13955234 65 18053666064483566785
-14117953 113 18200313213068902551
-14767858 380 18262253196150665054
-14790565 3 17760934343552180748
-14863182 85 18337113483697519614
-14866123 147 17907861704498499177
-15042514 8 18195528082292414736
-15196674 1 18410574006906206763
-15250474 111 18056752355126699639
-15320467 1 17978510067880037263
-15352361 1 18410573959450621899
-15475509 84 17845943930993331449
-15927050 60 17765434640739324324
-16087824 20 18193840332793721821
-17492 89 18194681463288473030
-17857418 61 18411698772809957411
-19141452 34 18196659484210671337
-1979834 28 17989488506957438534
-20028762 73 18272365373752232782
-20645477 70 18334291010893542291
-20832881 197 18333732399358341155
-21033650 10 16588583085296808389
-21065198 57 18338517577368567691
-21250096 35 18411418410329743299
-21267235 1 18411426089636446478
-21279426 13 18262794069740088917
-21478907 32 18337953376783468033
-221490 88 18263369251312190475
-22950370 63 18410296904153254539
-23559900 14 18338791338452263073
-239999 70 18202009854300086182
-3004659 81 18114180822233716926
-314173 41 18411143553739380463
-314194 84 18340487880319554451
-335352 9 18410573943114590045
-33824 294 18339078297885776858
-3421961 26 18412260670438018288
-3882209 13 17180771114765561003
-4015057 19 18338507664695052151
-4073 2 18114748264701961283
-4214541 1 18410575081096059873
-46194498 28 17531525507276279429
-463206 1 18336548316845511523
-465052 167 18343588446943141870
-5104073 3 18343582919240630409
-5283173 99 18042677313273447365
-5309563 4 18411981342982249110
-59755656 215 18408889568515127446
-6443956 14 18408042930880317916
-7164475 11 18335143034064497980
-7970288 3 18337668607736328594
-8863177 126 17896898736273055035
-9709674 26 18190745426261512091
-9981440 41 17257366874332335561
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.39
-11.51
-3.81
-0.61
-9.26
-1.41
-0
--8.83
--0.21
--2.33
-0.05
--0.07
--0.07
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.538
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2007603.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2007603.sdf
deleted file mode 100644
index 5734d3181c063017f6dd2cf463998183fc22b722..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2007603.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-49830686
-  -OEChem-10062121563D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -5.3820    3.0184    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6968   -0.7561    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1330   -1.8093    1.0848 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1349   -1.8095   -1.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7180   -1.2168   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1009    0.2584   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3380   -2.3890   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0457    1.0987   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1940    0.0794   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5212   -0.1219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2048   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5719   -1.0631    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8019    1.2551    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9606   -1.9683   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8794   -0.5850    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1189    1.7054    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1587    0.7839    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0530   -2.8118   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4561    1.2120   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2729   -0.0735   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5367    0.2374   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9946    2.4888   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1726    1.4684   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3796    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3561   -1.0098    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0307    2.0181    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2897    1.2535   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9971   -2.4497   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7118   -1.2863    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1892    1.1267    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9252   -3.8895   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5366    1.9790   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3712    3.3769    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2529    1.5629    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8402    3.5940    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-49830686
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-18
-6
-19
-9
-26
-13
-7
-10
-8
-4
-25
-14
-11
-17
-5
-3
-12
-20
-24
-2
-16
-15
-21
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-11 0.12
-12 0.31
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.19
-17 -0.15
-18 0.16
-19 0.43
-2 -0.34
-20 0.69
-21 0.17
-22 -0.15
-23 -0.15
-24 -0.15
-25 1.16
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-4 -0.34
-5 -0.57
-6 -0.55
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 10 12 13 15 16 17 rings
-6 7 10 11 12 14 18 rings
-6 9 19 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02F85B1E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.3251
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.681
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18265333000332591284
-10835480 77 18342733070084009144
-11405975 8 18409447015961308304
-11796584 16 18342740719684201854
-12107183 9 18264483979797872632
-12166972 35 18408608088748382601
-13073987 5 18337107976942869016
-13167823 11 18337669827522117754
-13533116 47 18131071541497634544
-13785724 45 18052822447340049998
-14341114 176 18336550507578941121
-14420673 8 18336267851312534042
-14904525 67 15502091959894446949
-14933364 13 18409451401070468660
-15042514 8 18192153922638113611
-15183329 4 18410856551049855019
-15196674 1 18410855507378089792
-15250474 111 18268697480413522110
-15419008 42 17985828129515753549
-17844677 252 18338242655699723392
-1813 80 16877656898578203412
-19611394 137 17969799639055214697
-19958102 18 18334568058254999295
-20281389 69 18408323289661760937
-20645477 70 18411702119285462502
-21065198 57 18266740357967619016
-21236236 1 18340768239037031575
-21267235 1 18336271219067644875
-21279426 13 18412265003986257948
-21315763 129 18412545431201750031
-21315764 268 18337949095133954597
-23522609 53 17823723913603497940
-23536379 177 18410292518801819448
-23559900 14 18343297072034697618
-23569943 247 17096913690491046346
-2838139 119 18411976937015664661
-3004659 81 18408887339442840408
-335352 9 18410573972287739645
-4073 2 18042126621351549322
-4197921 191 18335425707226275109
-4214541 1 18410856585662976325
-5104073 3 18411138077592567272
-5283173 99 18412263934845512209
-531348 171 18202280316975661055
-559249 180 18411416194095119515
-59755656 215 18340208483806205182
-59755656 520 17167864167046658499
-633830 44 17749387130560054688
-90127 26 18261118503491069464
-9965369 4 18410291393889464617
-9995097 60 18413952780204885622
-9996256 80 18411981399338829399
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-459.6
-17.61
-2.95
-0.65
-6.04
-0.33
-0
-1.24
-0
--0.67
-0
-0.3
--0.12
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1013.632
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2010872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2010872.sdf
deleted file mode 100644
index ee815c76e9e4b7a868ef22cd3079602fd3ddf179..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2010872.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-11751922
-  -OEChem-10062121563D
-
- 63 69  0     0  0  0  0  0  0999 V2000
-    2.8382   -3.6403    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1860    2.1390   -0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5171   -3.4964    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0943   -1.6529   -0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2800   -0.3334   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1038    0.7187    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0567   -0.5751    0.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9218   -1.4842   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8542    0.9564   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2402    0.6729   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1194    0.0017    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6484   -0.6815   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3146   -1.3003    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6855   -1.6196    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2674    1.7486   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3962    0.6467    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1710    1.9801   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0726   -0.9271   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7607    3.3992   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6578    1.5266    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4956   -2.5000    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0390    0.1047   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1001    4.3548    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8057   -3.0264    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7264    0.2219    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2049    2.9125   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7837   -2.0487   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7719    1.1420    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5126    2.4675   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0700    3.7237    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1848    4.7731    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2248   -2.4957   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7050   -0.4686   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6171   -1.7599   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5476   -2.6412   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9056   -2.8387   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3972    1.6397   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0255    2.7791   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5696    3.2233   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0227    3.8925   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3910    2.1881   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6258    1.7720    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1511   -2.8362   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0528   -2.3401    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5621    5.2588   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3140   -4.4379    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8941   -0.8016    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0457    3.9325   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4990   -3.0660   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3311    3.1738   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9916    4.2705    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8610    2.6893    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1169    3.8797    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6720    3.9512    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8799    5.2732    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0580    5.5194    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9449   -2.4185   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6672   -2.1472   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8909   -3.5307   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7501    1.4636    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6899   -1.8204   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9056   -3.4317   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3811   -3.7778   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 28  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 60  1  0  0  0  0
-  7 33  2  0  0  0  0
-  7 34  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 35  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 27  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 31  1  0  0  0  0
- 23 45  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11751922
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.14
-12 0.05
-13 -0.14
-14 0.09
-15 0.14
-17 -0.15
-18 -0.05
-19 0.26
-2 0.05
-20 0.18
-21 0.44
-22 0.11
-24 0.54
-25 -0.15
-26 -0.15
-27 -0.3
-28 0.1
-29 -0.15
-3 -0.73
-32 0.26
-33 0.72
-34 0.16
-35 0.16
-36 -0.15
-4 0.31
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-6 -0.6
-60 0.4
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.62
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 8 acceptor
-3 23 30 31 hydrophobe
-4 6 7 8 33 cation
-5 2 9 11 16 17 rings
-5 3 13 14 21 24 rings
-5 4 5 18 22 27 rings
-6 10 12 15 18 20 22 rings
-6 16 17 25 26 28 29 rings
-6 7 8 33 34 35 36 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B351F200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.2708
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.51
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17822561738444297521
-10190108 129 18334581256947825803
-10411042 1 18412265025561528940
-1100329 8 18337392771855426849
-11135926 11 18335697209884874319
-11227688 84 18339346466890515167
-11607047 403 17052710316429240795
-11963148 33 18263638472806033250
-12166972 35 18113622287248278676
-12645989 146 18412833469073677046
-13140716 1 18121217842453622225
-1361 2 18335700606312137137
-14040222 275 18268454402849944398
-14068700 675 18344149193889381905
-14394314 77 18338240367358101497
-14790565 3 18263093141251214732
-14955137 171 18272652363423902181
-15320467 1 18409728491455853939
-15351339 4 18114173086575962307
-15439362 3 18048597311374100813
-15927050 60 17764589115532913900
-16087824 20 18265332808383720965
-16114785 44 15972136792953142457
-18608769 82 18339642218802415864
-18681886 176 18342452664411522635
-19591789 44 18408886222276960032
-19611394 137 18115885142867557355
-20028762 73 18341895211968916823
-20775438 99 17765133352451340599
-21197605 99 18340771528391818902
-21267235 1 18410580565136385287
-21814621 53 16414362152377115690
-23522609 53 18122943942534349293
-23559900 14 18339071696864356665
-283562 15 18191874422844751048
-3178227 256 18263375818617639417
-335352 9 18334301964210608502
-3380486 145 18117576028426047161
-392239 28 18338526214084011936
-4461854 278 18059304261686108095
-463206 1 18408610270754727723
-469060 322 18193003621355653384
-484989 97 18261401108076054642
-6004065 56 18339642351424292728
-9896288 288 17842845429673928425
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-700.13
-16.06
-5.61
-0.89
-14.68
-3.64
--0.09
--15.83
-3.83
--1.25
--1.12
--0.26
-0.01
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1589.721
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL201307.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL201307.sdf
deleted file mode 100644
index f2d16afada96d6386db7d6cf04aced97b063235a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL201307.sdf
+++ /dev/null
@@ -1,437 +0,0 @@
-9916282
-  -OEChem-10062121563D
-
- 74 78  0     0  0  0  0  0  0999 V2000
-   -3.4860    0.6678    1.7731 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0333   -5.3459   -0.8830 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1625   -4.6956    2.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4498    1.0571   -1.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6464   -0.8423   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5745    1.1641    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9073   -1.0843   -0.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5270    4.5532   -0.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2335    1.8238    0.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5756    4.0523    0.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2351    3.0888    0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6859   -0.8954    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7560   -2.9597    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3602   -1.5585    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3454   -2.9783    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2889   -1.0655   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3412   -2.4388   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8491   -0.5625   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7387   -3.4044    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8376    0.9627   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6478    1.5042   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2708    1.4392   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3727    0.4865   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9766    2.8003   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7926    3.2397   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8936    2.2679   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1821    0.8973   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2781    2.7453    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3574    4.8882    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6703   -1.7513   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5730    1.9807    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8913    1.6489    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1977    1.1167    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5642    2.8966    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9171    0.4729    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1903   -1.8017   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8561   -3.1541   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0222   -1.3430   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3540   -4.0475   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5201   -2.2365   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1860   -3.5888   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3678   -3.6718    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4060   -1.5686    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8282   -0.8522    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9437   -3.9984    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6672   -2.3744    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9411   -1.6873   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6955   -0.0487   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3014   -2.4236   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8965   -3.1224   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9352   -0.9021   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6824   -0.9308   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1452   -2.7222    3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7554   -3.4506    3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7681    1.3683   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7711    1.3094   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6728    1.1881   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7020    2.5986   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1633   -4.9593    3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6740    3.5422   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4569    0.1775    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8308    0.9654    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1492    5.9477    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0565   -2.7621   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7257   -1.6780   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5371   -1.6412    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8368    1.9232    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0955    0.3967    2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2617    3.7113    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0885   -1.3120    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2090   -3.5249    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3276   -0.3134   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1686   -1.8808   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5736   -4.2849   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 59  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 35  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 28  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 31  2  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 70  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 55  1  0  0  0  0
- 20 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 60  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 61  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 64  1  0  0  0  0
- 30 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 33 67  1  0  0  0  0
- 33 68  1  0  0  0  0
- 34 69  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 38  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 71  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 72  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 41  1  0  0  0  0
- 40 73  1  0  0  0  0
- 41 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9916282
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-4
-111
-79
-31
-41
-93
-40
-83
-8
-103
-100
-112
-114
-101
-86
-107
-43
-95
-52
-62
-56
-109
-25
-90
-10
-60
-113
-82
-54
-37
-28
-75
-64
-87
-36
-76
-7
-33
-66
-117
-88
-104
-108
-59
-92
-38
-58
-63
-20
-68
-34
-47
-96
-98
-94
-73
-1
-74
-89
-55
-78
-84
-17
-99
-115
-21
-15
-110
-42
-116
-5
-27
-71
-24
-61
-77
-35
-70
-106
-91
-49
-81
-65
-45
-51
-32
-105
-72
-12
-46
-57
-69
-102
-26
-53
-30
-6
-67
-39
-14
-29
-44
-48
-16
-11
-23
-85
-80
-22
-50
-3
-13
-19
-2
-97
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.08
-10 -0.62
-11 -0.57
-12 -0.55
-16 0.27
-17 0.27
-18 0.27
-19 0.28
-2 -0.19
-21 0.28
-22 0.08
-23 0.08
-24 -0.15
-25 0.31
-27 -0.15
-28 0.41
-29 0.47
-3 -0.68
-30 0.28
-31 0.46
-32 -0.14
-33 0.24
-34 0.08
-35 0.57
-36 0.12
-37 -0.15
-38 -0.15
-39 0.19
-4 -0.36
-40 -0.15
-41 -0.15
-5 -0.36
-59 0.4
-6 -0.57
-60 0.15
-61 0.15
-62 0.4
-63 0.15
-69 0.15
-7 -0.81
-70 0.37
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-8 -0.62
-9 -0.58
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 12 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 9 donor
-3 8 10 29 cation
-3 9 10 28 cation
-3 9 11 31 cation
-5 1 11 31 32 34 rings
-6 22 23 24 25 26 27 rings
-6 36 37 38 39 40 41 rings
-6 7 13 14 15 16 17 rings
-6 8 10 25 26 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00974F7A00000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.5521
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.799
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11478447 30 18271524303781466833
-11963148 33 18339370651777648534
-12013929 27 18192716863979878407
-12120059 9 18337376189172196776
-12539765 74 10881400937548169840
-13165054 54 18261385586413108082
-14017579 52 18129952165135373567
-16990366 60 18272932747384136753
-16993427 108 18335422322976753688
-19303781 99 18334868225293242595
-19841028 212 18271247222134423845
-21585483 132 18410574015290491011
-21987483 16 18341048618771111184
-25025965 108 18337107869637752699
-4167350 143 18270399386805561242
-4756088 132 17543073385514010658
-50009960 94 18411135835614343695
-5719381 36 18410299102960108851
-5874358 3 18334007264406958410
-6201320 221 17458897133850265082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-786.97
-32.42
-7.02
-2.3
-10.11
-1.43
-0.66
-45.7
--0.98
-3.1
-0.9
--1.99
-1.62
--12.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1676.372
-
-> <PUBCHEM_SHAPE_VOLUME>
-441
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL201511.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL201511.sdf
deleted file mode 100644
index b194f16294569e5aaf0eedd6c1dc306e082cddbd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL201511.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-11530963
-  -OEChem-10062121563D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    3.6308   -2.6893   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6284   -3.7931    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7884    1.4253    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6292   -0.3174   -2.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3627    1.3274   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6344    1.1984   -2.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6295   -3.5955    0.7469 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5540   -1.4715   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0440   -0.2700   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3021   -1.7996    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5317    0.8972   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8953    1.8027   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9120   -0.9856    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1196   -0.0544   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4323   -2.6326    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3332   -3.1810    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6991    1.2713    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7094   -1.0324   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2856   -0.1537    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4202    3.0688   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4421    0.6216    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8658   -0.2570   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2322    0.5699    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2230    2.5345    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5773    3.4178    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2784    2.7572    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3188    0.6041   -3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5735    0.7370    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8540   -0.6762   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7989    1.6196   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9555   -4.5072    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4271    0.5949    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4320   -1.6753   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6756   -0.1073    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6961    3.7572   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3539    2.8286    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9822    4.3941    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6441    3.2711    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6308    3.2978    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1839    2.7488    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4340    1.6350   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0156    0.4345   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2991    0.4421   -3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8117   -0.1619   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3812    1.4618    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4970    0.4906    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3 21  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 20  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 29  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11530963
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-11
-16
-12
-14
-5
-15
-8
-2
-19
-17
-4
-9
-13
-6
-7
-3
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.01
-12 -0.15
-13 0.03
-14 -0.3
-15 0.62
-16 0.62
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.08
-22 0.08
-23 0.08
-24 -0.15
-25 -0.15
-26 0.28
-27 0.28
-28 0.28
-29 0.15
-3 -0.36
-30 0.27
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.36
-5 -0.36
-6 0.03
-7 -0.49
-8 0.06
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-5 6 9 11 12 14 rings
-5 7 8 10 15 16 rings
-6 11 12 17 20 24 25 rings
-6 13 18 19 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00AFF2D300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.2196
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.999
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18197516197206216171
-10165383 225 17755627932752590780
-11582403 64 16770955978625471496
-11640471 11 18272936011658988573
-12156800 1 15519749231863060519
-12160290 23 17757285042947598446
-12714826 92 7851929752228766896
-12788726 201 17178003008194615194
-13134695 92 18119240663033556950
-13140716 1 18261109690366325722
-13583140 156 17830760672431330025
-13965767 371 17896030096000504180
-14787075 74 18055640761860771483
-14955137 171 17982190927935082146
-17980427 23 17844506856526696886
-1813 80 17764881190589748678
-18981168 100 18263098749929337922
-19319366 153 18267283474533123639
-20510252 161 17689163726385695914
-20600515 1 16752996731311502066
-2132832 1 17913745276870069849
-22122407 14 18052840061180234385
-22149856 69 18115325444820661027
-22907989 373 17470725980103643316
-23559900 14 17749683883046920379
-238 59 18271544034196346258
-350125 39 18117578399100229930
-3886686 26 18189596394104062074
-4409770 3 17620185873096488386
-469060 322 17826800540601193427
-474 4 18410291414963407024
-495365 180 18186804643221549663
-5252454 2 18043836331540805372
-57527585 21 17126222551577402265
-5895379 119 17058662754723511360
-7471813 234 18057028121537147442
-7808743 9 17900837255310889580
-84936 182 18341894099724802704
-9981440 41 18055059120046200250
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-536.92
-8.15
-4.27
-2.29
-5.59
-2.26
--1.23
--6.28
--1.26
--4.07
-2.3
-1.44
--1.07
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1196.794
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2017214.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2017214.sdf
deleted file mode 100644
index 63c2cf7f5d6beed1fd29200a7d60d75c4d7d8fba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2017214.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-53348216
-  -OEChem-10062121563D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -4.5776    2.4330    1.6623 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7986    0.9961   -0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4437   -2.6044    0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6358   -5.4520    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5124   -0.5386   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4840    2.9613   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8782   -0.6824    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0934    2.8176   -0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1928    1.2829    0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1914    0.8252   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6891    0.2920    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4906    1.3187    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0092    1.7379   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5220    1.6161   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4126    0.8017   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6686   -3.4062   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7601   -3.2513    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6644   -4.8019    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6778   -4.6534    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3535   -1.2110    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1931    1.4774   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9163    0.6629    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2522    3.4900   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4624    0.8545   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6244    1.2940    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5463   -0.0336   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8703    0.8454   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7924   -0.4823   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9544   -0.0428   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3712    1.4531    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2339    0.1726   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1945    0.6043    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0647   -0.7237    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4054    0.9924   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5354    2.3192    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0166    2.2953   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0839    2.4721    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8051    0.0033   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6422   -2.9538   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5794   -3.4751   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1278   -3.3008   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4905   -2.6830    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9268   -4.7427    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4313   -5.4150   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6430   -5.1562    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4866   -4.5906    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6045   -6.3750    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1823    4.5681   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2047    2.1325    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6598   -0.3812   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7923    1.1792    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8582   -1.1708   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9245   -0.3900   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4255    1.2794    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8613    0.4932    3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3098    1.9995    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 22  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 21 22  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53348216
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-2
-10
-12
-6
-13
-5
-3
-11
-4
-7
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.33
-10 -0.19
-11 -0.2
-12 -0.2
-13 0.46
-14 0.41
-15 0.31
-16 0.37
-17 0.37
-18 0.27
-19 0.27
-2 -0.87
-20 0.72
-21 0.31
-22 0.41
-23 0.47
-24 0.1
-25 0.1
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.84
-30 0.23
-31 0.1
-32 0.1
-33 0.1
-34 0.1
-35 0.1
-38 0.4
-4 -0.9
-47 0.36
-48 0.15
-49 0.4
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 donor
-1 30 hydrophobe
-1 4 cation
-1 4 donor
-1 9 donor
-3 2 6 14 cation
-3 6 8 23 cation
-4 3 5 7 20 cation
-6 24 25 26 27 28 29 rings
-6 3 4 16 17 18 19 rings
-6 5 7 15 20 21 22 rings
-6 6 8 14 15 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-032E077800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.9203
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.077
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 17688875658660975436
-10906281 52 18270980032630578516
-10930396 42 18124283191606399456
-1100329 8 18337950220525843860
-11135609 187 18409157797042739237
-11135926 11 18409159992414404685
-11445158 3 17677064541103505213
-11991303 11 17823139080654494430
-12553582 1 17834960772273651287
-12655364 131 18199193888888917418
-12788726 201 17561078108689808423
-1361 2 18409444748677875770
-13692114 37 18127677430206538982
-138480 1 18121775033146010943
-14028597 1 17917159286070416073
-14790565 3 18410294696767164544
-14866123 147 18265895946292238818
-15183329 4 18409448111637502516
-15664445 248 17840880572399290366
-15927050 60 18411697699290212446
-16728300 4 17316732432425812818
-17913733 40 18339099111065224451
-19319366 153 18198043976241545567
-20028762 73 18343577464964590492
-21781051 124 17969246532602663954
-21796203 349 17619098060907750099
-21814621 53 15985108479366348044
-22311459 1 18409727379407263172
-22440779 20 16231144225182563706
-23559900 14 18197492034337308728
-23569917 315 18411985784152993886
-283562 15 18342176614327069032
-3178227 256 18335993042314737329
-335352 9 18337107960491487604
-3383291 50 18339078310707875682
-340366 18 17969222407655695148
-38695281 34 18408884027379658854
-3886686 26 17764554975286830472
-484989 97 18120087553406837631
-5385378 56 18337961077638497224
-563151 74 18125471668800869633
-563151 97 18339360769068813381
-59755656 520 18337100267455584550
-6669772 16 18412262818402305862
-6691757 9 18340488963009652320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.39
-14.63
-5.81
-1.36
-9.35
-10.95
--0.7
--11.58
--1.22
-2.96
--1.16
--2.99
--0.53
--2.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1238.757
-
-> <PUBCHEM_SHAPE_VOLUME>
-324
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL202635.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL202635.sdf
deleted file mode 100644
index 85c65bc4c951cb2b4e18d5f1ebeb414229eed76d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL202635.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-23646814
-  -OEChem-10052120443D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-    2.4549   -3.2680    0.2510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3162    2.4384    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9646   -1.3033    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5005   -0.2420    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7812    0.6598    0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0721    0.7454    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7243   -0.8875   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6688    1.1311   -0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5018   -0.6325   -0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8959   -0.6640    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1485   -0.1841   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8601    0.2943   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0555    0.7902   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5260    0.4329   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5947   -1.1411    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1619   -0.6897    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8881    0.6583    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1408   -1.5890    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5727    1.1139    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8251   -1.1334    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5411    0.2181    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9469   -0.0945    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3487    3.2804   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4231    0.3925    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3618    1.3882    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0313   -1.1447   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9864   -0.1533   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3684   -0.4165   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0517   -1.6826   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1417   -0.6737    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2258   -1.1796   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1228    0.1621   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8887   -0.0658   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8110    1.2803    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8787    1.8113   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8047    0.7807   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1598    1.1998   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7400   -0.5124   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8502   -1.1529    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7487   -2.1607    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6767    1.3679    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0759   -1.8796    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9193    1.6547    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6219    2.9479   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0894    4.2959    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3534    3.2937   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9018    1.7301    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1179    2.4236    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2754   -2.1805   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 24  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 25  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 42  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23646814
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-9
-27
-34
-24
-30
-7
-20
-23
-26
-17
-22
-32
-29
-14
-35
-19
-8
-16
-21
-33
-13
-31
-18
-3
-15
-11
-28
-10
-4
-5
-12
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.27
-11 0.27
-15 0.41
-16 -0.14
-17 -0.15
-18 0.18
-19 0.08
-2 -0.36
-20 -0.15
-21 0.12
-22 0.69
-23 0.28
-24 0.43
-25 0.16
-26 0.16
-27 0.38
-28 0.48
-3 -0.57
-4 -0.81
-41 0.15
-42 0.15
-43 0.37
-47 0.37
-48 0.15
-49 0.15
-5 -0.55
-6 -0.55
-7 -0.62
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 8 acceptor
-1 9 acceptor
-6 16 17 18 19 20 21 rings
-6 4 10 11 12 13 14 rings
-6 7 8 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0168D25E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.0398
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.796
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 8142078754638095510
-10050765 1 18124871523787208995
-10299344 5 18335420158222999975
-10673678 19 17823151154128758484
-10906281 52 18263379026768337978
-11135609 127 17968099793799741052
-11315181 36 17603870001689031081
-11638347 137 13973967614684306367
-12166972 35 18131346428037322417
-13617811 41 18408885136183250512
-13668630 136 17060337435908535311
-13685833 64 15841556262665710220
-14068700 675 18272653432845002720
-14170010 4 18412256263764928953
-14251764 18 18409448073108819099
-14767858 380 18408045104729836116
-15183329 4 18411142428421200833
-15198563 99 16845303678832281000
-15361156 5 18114183073287105967
-15439362 3 18047755081678782612
-15840311 113 16950568796535676390
-15849732 13 17632857533821146772
-16120349 18 17530683229571221724
-16728300 4 12102744956488505228
-18335252 114 17530967995152433244
-18681886 176 18131060559028947131
-19301679 30 10159440690865055796
-19319366 153 18113613461518285914
-20105231 36 17775571948637055727
-2026 5 15768947740651885646
-20554085 129 12540693743202778572
-20771845 171 18187369797016108942
-21049683 271 18335421283067296284
-21150785 3 17967532381000245503
-21267235 1 18273214214577585969
-21344244 181 17060348401261288398
-21360443 126 18187086178022653106
-22224240 67 7925910366075414880
-23522609 53 18192453907879612089
-23559900 14 18339071692336949809
-23576562 1 18192156103394148037
-246663 6 16988844986404558823
-249057 3 18201153338947318967
-255183 451 17972879156314115674
-3004659 81 18342168982338183873
-335352 9 18412543231983412935
-34797466 226 16702297967113638480
-4073 2 18188206606963684587
-4093350 32 13334724726944946840
-4325135 7 17967532367540532270
-445580 126 10809340040505388309
-45377200 153 16486682684767099783
-504579 68 18340479050293731277
-58260988 647 15195021405637354198
-59755656 215 17560804307733375366
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-536.47
-25.33
-2.24
-1.19
-31.93
-0.19
-0.43
--1.26
-11.51
--1.31
--0.36
--2.11
-0.25
--1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1127.89
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL202721.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL202721.sdf
deleted file mode 100644
index d3a8db3e8d7e41129a9512dfa6d21b7735de22fe..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL202721.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-9914412
-  -OEChem-10052120443D
-
- 69 73  0     0  0  0  0  0  0999 V2000
-    7.6918    3.2141   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3856   -1.6324    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8976    0.6207    1.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8087   -1.3612    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2128    1.0912    0.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5041    0.0667   -0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8165   -3.2405   -1.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2277   -1.9841   -1.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0457    0.7507   -0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9592    2.4926    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2889    1.0163   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5465    0.3013    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6250    3.2988   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9243    1.8581   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7136   -1.1680    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4445   -1.7338    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1232   -1.4585    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3871   -0.3318    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5938   -2.4285   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5749   -1.1546   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3161   -2.2981   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1078   -0.1757    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3031   -1.0596   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8945    0.2383   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5718   -3.0327   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7110   -0.8258    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4725    1.4742   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6641    0.5800   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0672    1.7450    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0925   -0.6554    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8540    1.6448   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0092   -0.1950    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4164    0.2834    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3367   -0.3090    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7551    1.3042   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6571    0.1401    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0755    1.7532   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0265    1.1711    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8428    2.9251    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1187    2.5595    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2329    1.3800   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4467   -0.0007   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7559    0.3986    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4715    0.6612    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4939    4.3540   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6938    2.9540   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0375    1.4653   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7509    1.8531   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5803   -1.3521    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9141   -1.7153    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2023   -1.2259   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6022   -2.7950    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1820   -3.3115   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4950    0.6836    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0026    0.9447   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1749   -3.7956   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2880   -1.7939    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8540    2.3130   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6504   -1.5255    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2854    2.6130   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1591    1.4511    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6339    2.3998    2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8514    2.3275    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3540    1.6982   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0647   -1.1084    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0593    1.7572   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3975   -0.3123    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3661    2.5495   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0549    1.5194    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 32  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 53  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 22 54  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 58  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 61  1  0  0  0  0
- 29 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 33  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9914412
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-30
-31
-20
-18
-21
-52
-42
-29
-9
-61
-55
-58
-50
-47
-54
-40
-10
-48
-22
-12
-43
-41
-45
-38
-53
-2
-34
-32
-59
-19
-8
-57
-39
-37
-1
-35
-63
-33
-36
-23
-14
-26
-62
-24
-49
-56
-5
-16
-27
-46
-25
-11
-44
-28
-17
-7
-3
-51
-4
-13
-60
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.56
-10 0.27
-11 0.27
-12 0.27
-13 0.28
-14 0.28
-16 0.28
-17 0.08
-18 0.08
-19 -0.15
-2 -0.36
-21 0.31
-22 -0.15
-23 0.41
-24 0.1
-25 0.47
-26 -0.15
-27 -0.15
-28 0.12
-29 0.28
-3 -0.36
-30 -0.15
-31 -0.15
-32 0.54
-33 0.09
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.57
-5 -0.81
-53 0.15
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-64 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.62
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 9 donor
-3 6 8 23 cation
-3 7 8 25 cation
-6 1 5 10 11 13 14 rings
-6 17 18 19 20 21 22 rings
-6 24 26 27 28 30 31 rings
-6 33 34 35 36 37 38 rings
-6 7 8 20 21 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0097482C00000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-141.1799
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.225
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18412259524251644259
-10165383 225 18201718466364555294
-10673678 19 18410296948099784238
-11408170 108 14779821595256883794
-11966995 178 17203324524711278592
-12098696 120 18131348643892150816
-14537116 161 17561367301332931512
-14747281 78 17203325646489007162
-15065858 18 17822008684707657347
-15840311 113 18260832592751931078
-16728433 110 18040998432865642461
-19315958 150 18343023260098028487
-20771845 171 18271531901768953102
-24771293 8 18342179934885031533
-3178227 256 18131062719434777498
-3418910 222 18272376339357478161
-4149490 64 16009329698687819425
-437795 160 15719393924246201189
-4625314 4 18334856095736314830
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-733.64
-37.42
-3.12
-1.57
-69.27
-0.07
--0.07
-22.35
--4.07
--7.05
-1.45
--2.64
-0.15
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1591.689
-
-> <PUBCHEM_SHAPE_VOLUME>
-397.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL202930.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL202930.sdf
deleted file mode 100644
index aacc936d7ddd325feb3e9a9eaa8b03c9aa1fd7d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL202930.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-10125830
-  -OEChem-10062121563D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -3.7647    2.0333   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7784    1.6298    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0869   -0.6788   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4189    1.7531   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7687   -0.5416   -0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2759   -0.5022    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5529    0.6687   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6820   -0.1143    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4926   -0.5200    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8272    0.6895   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6244   -1.7032    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7558    1.3592   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7740   -1.7048    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9393   -0.5579   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7597   -0.8812    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1483   -0.4851    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6753    0.5643    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5953   -1.7165   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0693    0.5277    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9891   -1.7529   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9973   -0.0522    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7261   -0.6310   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0655   -0.1336   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2353    0.1776    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0959    2.5720   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3355    1.6212   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1674   -2.6205    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1024    2.6968   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2709   -2.6513    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6064   -1.9409    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2014    1.4746    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0645   -2.6032   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4886   -2.6593   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3623   -0.8317   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7805    0.0918    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7494   -0.1006   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1513    0.5312    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3641   -1.5576   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1815    2.9853   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7073    2.1050   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6674    3.3878    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 19  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 27  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10125830
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-11
-7
-10
-4
-9
-8
-5
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.62
-13 -0.15
-15 -0.11
-16 -0.2
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.3
-24 -0.15
-25 0.28
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.15
-38 0.45
-4 -0.55
-5 0.03
-6 0.03
-7 0.12
-8 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 cation
-1 5 donor
-5 4 6 7 8 12 rings
-5 5 16 21 23 24 rings
-6 14 17 18 19 20 22 rings
-6 6 7 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-009A820600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.0714
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.836
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040995185316524328
-10050765 1 18121216472749152411
-10299344 5 17703790323427342175
-10906281 52 18339378438637498487
-10968037 39 18408040711221119239
-11315181 36 17240493498018725161
-11524674 6 15626501709847860351
-11719270 70 14129052617111652192
-12166972 35 18410015425130022664
-12236239 1 17917993876115951547
-12403259 415 18334851697526020172
-125118 31 18113901554559246333
-12516196 113 18412825794167111201
-12730499 353 18342177752666949450
-12916748 109 18334858299048756218
-13533116 47 18060421292257688570
-13914758 101 14490465349094255631
-1420 363 18333454227000484171
-14251764 18 18411700963812678898
-14849402 71 18059016202202344177
-14856354 85 16343703266395358949
-14933364 13 18413110549907992329
-15196674 1 18410292467483666792
-15419008 47 17530958090483693077
-15716309 27 18131069320988927917
-16087824 20 18190740827275263061
-16120349 18 18341328976903285105
-17844677 252 18340775849318478168
-20157964 124 18412545418802332974
-21130935 74 18343305859976336651
-21236236 1 18339644435037663393
-21267235 1 18336272270738442407
-21315764 268 18259979358564657236
-21521721 280 18341617035458050139
-21792934 111 18338786849947915744
-21859007 373 17096067143857593293
-221357 26 18343582924079000392
-23081809 10 17632296765916826835
-23516275 137 17059518265292289559
-23522609 53 17774182178587136993
-23536379 177 17203611462928905563
-23559900 14 18265328581143897505
-23569914 152 17042018193574325735
-255183 451 17630060256857207486
-2747138 104 18115041761555468409
-3009799 131 17822006510894874029
-335352 9 18408041823680913735
-34797466 226 18060708290593763356
-350125 39 18409449215101231837
-3545911 37 18411420605479953278
-397830 11 17387145362488682385
-4073 2 18261959655725213394
-4325135 7 18272368667795839494
-4340502 62 16298100995241209610
-4463277 17 18411419501572969041
-5104073 3 18262798441309901896
-54039377 194 17987788761946878447
-59755656 215 18260830362883792763
-9996256 80 18273213080115473295
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-486.92
-19.69
-1.94
-0.8
-5.49
-0.62
--0.02
-2.25
-0.04
--2.59
-0.15
-0.61
--0.01
-0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1096.034
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2029988.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2029988.sdf
deleted file mode 100644
index a308d1231ada2bcbbed2d445d9ffa312097c8716..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2029988.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-56846693
-  -OEChem-10062121563D
-
- 59 62  0     0  0  0  0  0  0999 V2000
-   -7.5744   -1.5562    1.9713 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0505   -2.5019    0.6856 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9474   -3.0529    0.5178 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2117   -1.2966   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2922    1.4568   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6619   -2.0108   -2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5620   -3.2249    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3170    0.4903   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9888   -0.6378   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3169    1.6612   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3098    2.8017   -0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7164   -0.4227    2.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2991    1.2142    1.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5793   -0.9300   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2101   -0.4002   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7909   -2.0141    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9705   -1.5977   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7212    0.1306   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6782    0.8499   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2928    0.6428   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9222    1.5366   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7384   -0.2004    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1851   -0.8043    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0478    3.1230   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7894    0.8078    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2357   -0.6074   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1844   -1.6225   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6343   -2.2279    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1350   -1.8175    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3538    2.4454   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9966    2.1245   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4565    4.4426    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7623    3.7651   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8137    4.7636   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7989    0.5656    2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1456   -1.3362   -3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0725   -4.5598    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9944   -1.9870   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8906   -0.8722   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2971   -2.4304   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7174   -0.3244   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6876    0.9143   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5944    0.6159    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2102    1.7719   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6940    2.5888   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9406    3.5819    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8503   -0.1012   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4995   -2.3028    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7538    1.0835   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2718    5.2309    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8179    4.0223   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1319    5.7909    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4252    0.8684    3.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0701   -1.5071   -3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4015   -0.2712   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6347   -1.7726   -4.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9300   -5.2373   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4916   -4.6819   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4589   -4.8170    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 20  2  0  0  0  0
- 10 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 35  2  0  0  0  0
- 13 25  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 44  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 29  2  0  0  0  0
- 24 31  2  0  0  0  0
- 24 32  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 29  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 50  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 51  1  0  0  0  0
- 34 52  1  0  0  0  0
- 35 53  1  0  0  0  0
- 36 54  1  0  0  0  0
- 36 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 37 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56846693
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-106
-63
-71
-26
-85
-31
-3
-82
-88
-98
-49
-95
-40
-59
-17
-92
-109
-73
-27
-80
-13
-105
-107
-48
-7
-91
-112
-79
-32
-66
-64
-83
-87
-8
-29
-70
-93
-34
-16
-60
-84
-23
-110
-39
-1
-61
-111
-35
-103
-78
-77
-104
-44
-108
-101
-33
-28
-41
-51
-90
-69
-30
-42
-47
-52
-10
-36
-99
-86
-89
-20
-37
-15
-94
-75
-19
-97
-45
-14
-96
-22
-18
-74
-53
-68
-65
-100
-54
-43
-81
-4
-38
-58
-76
-62
-5
-102
-56
-72
-67
-12
-21
-6
-46
-9
-24
-57
-25
-55
-50
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.34
-10 -0.49
-11 -0.55
-12 -0.62
-13 -0.62
-14 0.18
-15 -0.04
-16 1.02
-19 -0.15
-2 -0.34
-20 0.35
-21 0.69
-23 0.31
-24 0.12
-25 0.39
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.34
-30 0.08
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.47
-36 0.28
-37 0.28
-4 -0.02
-44 0.15
-45 0.37
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.17
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.36
-7 -0.36
-8 -0.57
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 11 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-3 12 13 35 cation
-3 14 17 18 hydrophobe
-5 4 9 15 19 20 rings
-6 12 13 22 23 25 35 rings
-6 22 23 26 27 28 29 rings
-6 24 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0363696500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.5952
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.905
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18042698385064172627
-10533779 1 8646482981992323646
-10981352 41 18060132146252791542
-11421887 103 9366762062986230762
-11621639 208 17971762335187331178
-117089 54 18338519630004706762
-11761917 87 18334305279756238099
-11828532 37 18260556653245000226
-12124843 1 17676774163207884214
-12342043 65 17845081875960569512
-12728208 25 18343581867785921923
-13248334 5 18194118740710518308
-13383661 66 17559126363523381878
-1361 4 18191303995490086003
-1361 87 17530976803697834569
-13692115 27 18409728426393210181
-13782708 43 17916297252422741828
-13947947 140 17988362559800408030
-15152005 304 18338807718862483302
-15467298 65 17693646426613209631
-15684393 108 18113905982802137958
-15803439 3 14201408161652967896
-16991971 28 18409728443683049991
-19301679 30 18343021056188838492
-1979834 28 17632861940310003684
-19841028 212 18408321094448040041
-2026 5 18410570713510848959
-20501277 180 8213881275396953775
-208703 8 18335976502158127992
-20982279 24 17677063434341645539
-21130935 74 18267024045949752753
-21585482 310 18411426115685721775
-23569943 247 18409450280975561411
-25025965 108 18059282284918553927
-255183 451 18334011692344719516
-2748736 6 9799401209675532888
-3504750 166 18201996639118505685
-406291 66 18411980256671852407
-4169191 19 9151181952668235295
-44880168 125 18201988946214679583
-474113 269 18271230700154547733
-5718773 13 18409727339755090197
-6289498 60 10519984855232176631
-6712543 237 16343697738345168727
-7970288 3 18337384938410033326
-9831232 110 18334571330898850143
-9849439 229 9799684909699004172
-9962374 69 18268700778747243925
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-685.37
-29.11
-5.31
-1.93
-48.21
-3.32
-0.09
--38.73
-0.91
--5.66
-0.28
--3.88
--1.11
-1.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1495.477
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2031893.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2031893.sdf
deleted file mode 100644
index 0017326ef3835a65e954dad705b6c6caa1d935a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2031893.sdf
+++ /dev/null
@@ -1,529 +0,0 @@
-56604907
-  -OEChem-10062121563D
-
- 64 68  0     1  0  0  0  0  0999 V2000
-    1.7729    3.8050    0.4363 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8769   -0.8241   -0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5001    1.6628    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8780    3.0317    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8389   -1.6648    2.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2914   -2.5816    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5737    0.8681    0.4278 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.0697   -0.2801   -0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0031    0.8452    0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7554    0.1973   -2.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4904    1.7060    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3435    1.2134    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7033   -0.0896   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7744   -1.5081   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8446    1.4142   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6951    2.9990    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0148    1.8028    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9000   -1.7086    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3423   -2.5163   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6032    1.0542    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2743    0.2164   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5937   -2.9170    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0360   -3.7249   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2631    1.1613   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0061   -0.2447   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1617   -3.9252   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0914    2.3514    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2641   -0.0383    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1545    1.4640    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5625   -0.2669    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2873    2.5563    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6429    0.1666    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5726   -1.2057    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0109   -1.1832   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2976   -1.6639    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0023    1.6186   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7705    1.1090   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1244   -2.8215    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6042   -2.0789    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3304    1.9766    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6795    2.0944   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5510    0.6530   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1378    3.7441    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7659    3.4080    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3697    2.8565    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2467   -0.9648    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4896   -2.3887   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2769   -0.1349    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4653   -3.0768    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7037   -4.5078   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7016   -4.8663   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7005    3.2443    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1216   -1.0544    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0037    0.0840    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3028   -0.6963    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5888   -1.5542   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2357    2.3568   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6140    1.4314   -3.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4499   -3.0653    3.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3410   -3.6740    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0479   -2.6235    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2813   -2.9299    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6276   -1.4876    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9435   -1.4719   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 33  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 25  2  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 47  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 34  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 32  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 56  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 59  1  0  0  0  0
- 38 60  1  0  0  0  0
- 38 61  1  0  0  0  0
- 39 62  1  0  0  0  0
- 39 63  1  0  0  0  0
- 39 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56604907
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-72
-85
-68
-147
-169
-63
-64
-176
-111
-172
-192
-177
-104
-183
-24
-90
-161
-134
-8
-151
-117
-132
-175
-180
-103
-57
-159
-125
-199
-140
-194
-114
-29
-75
-135
-150
-129
-189
-142
-174
-17
-100
-155
-133
-76
-42
-137
-162
-66
-11
-123
-138
-83
-115
-50
-197
-193
-148
-136
-154
-139
-128
-65
-15
-80
-12
-23
-190
-182
-81
-86
-173
-101
-156
-82
-131
-143
-187
-119
-144
-157
-58
-126
-186
-33
-188
-96
-178
-145
-198
-171
-149
-92
-32
-53
-170
-158
-118
-13
-116
-179
-91
-7
-73
-67
-28
-77
-120
-124
-56
-130
-98
-195
-105
-167
-35
-99
-84
-5
-70
-74
-106
-141
-108
-113
-153
-3
-185
-127
-71
-62
-89
-110
-87
-166
-102
-51
-122
-36
-46
-191
-160
-14
-107
-168
-112
-6
-181
-55
-69
-22
-19
-37
-184
-93
-2
-109
-44
-59
-196
-41
-88
-94
-54
-4
-48
-20
-25
-49
-31
-39
-79
-95
-146
-164
-97
-61
-16
-163
-60
-121
-27
-26
-21
-45
-78
-165
-30
-34
-40
-10
-43
-38
-9
-52
-152
-18
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.19
-10 -0.62
-11 -0.04
-12 0.03
-13 0.62
-14 0.12
-15 0.37
-16 0.14
-17 0.62
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-22 -0.15
-23 -0.15
-24 0.08
-25 0.31
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.17
-30 -0.15
-31 0.19
-32 -0.15
-33 0.08
-34 -0.15
-35 0.08
-36 -0.15
-37 0.16
-38 0.28
-39 0.28
-4 -0.57
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.36
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.36
-7 -0.49
-8 -0.16
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 9 donor
-5 7 8 11 12 13 rings
-6 10 21 24 25 36 37 rings
-6 14 18 19 22 23 26 rings
-6 20 27 28 29 31 32 rings
-6 21 25 30 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-035FB8EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-168.4594
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.938
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 10375864178145586749
-10119406 146 18187086191830611107
-10533779 47 16271934771197121766
-11386260 185 16226051124023790342
-11578821 258 9943536202442865771
-11607047 74 18265053712623810900
-11672396 167 18341888624185150719
-11828532 37 18202563986859819562
-11963148 33 18411698746971965342
-11991303 11 15936703647641257443
-125118 31 9007065655498884261
-12522641 68 11746938693919396233
-13627175 4 18335709364278305947
-13782708 43 18342176682808772585
-14017579 102 13326857746996401708
-14068700 675 18412267220322083001
-14344974 204 17916582197918560807
-15183329 4 18335709325296428668
-15198563 99 15864346896335769964
-15230672 131 18411416199276056751
-15347591 1 18341328985525641609
-15684393 108 18116153449019870527
-16990366 60 18343301487361655440
-19303781 99 18201146737319003925
-19841028 212 18341613784695191265
-2026 5 18409448063902608946
-21057603 130 18186801354205146086
-21130935 74 18272087197436200592
-21315759 40 18260551112663023309
-21585483 132 18259977180647272058
-21792938 703 18187366583952492472
-21814621 53 16056332608734688097
-21895439 516 17023188296581200611
-23522609 53 18118433724425789773
-23569943 247 18265897947651839594
-23576562 1 14996857657640193111
-3383291 50 18060420244301960735
-394071 54 13973678426210290272
-397638 26 16988846098843819799
-3986486 107 14129337339901529942
-406291 66 18411697725222987631
-4169191 19 10231754470684838467
-42767 46 18334007302813997586
-44389302 135 18266171739834644386
-44802255 64 13551195494358927289
-58902169 19 17967542272125767309
-5937810 71 12252181832092221743
-9831232 110 18201447951780459388
-9896288 288 18059585651189655545
-9962374 69 18040998436875500216
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-746.06
-32.26
-4.26
-1.81
-5.08
-1.42
--0.39
-32.03
-0.53
-6.46
-0.77
--4.49
-0.55
--5.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1648.505
-
-> <PUBCHEM_SHAPE_VOLUME>
-403.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2035810.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2035810.sdf
deleted file mode 100644
index ebd1c27a0f93806e8ff25f6deede1aafbebaddba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2035810.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-53341082
-  -OEChem-10062121563D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    2.7618   -1.1976   -2.0108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2191   -0.2911   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9001    1.2163   -0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1977   -3.2665    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6526    1.0619   -0.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5593   -0.9813    0.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3238    3.2586   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7512   -3.9527   -0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5213    3.6794    0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0441    1.9025    1.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9221    1.4679    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8593    1.4349    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6402    1.9485   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2497    1.0939   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1598    0.0324    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2780   -2.0626    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7704    2.3563    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9265   -3.4574    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4845    0.0612   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4104    2.1591   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5387    1.1586   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8786    0.0935   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8045    2.1913   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2868   -1.6480   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5040    1.2490    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2964    4.0561    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8660    0.6245    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9759   -0.7535    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4769   -3.8103    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2520   -1.3009    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1466    0.8994    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3634   -0.4656    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4437   -4.4003   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8481   -4.3576   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0315    0.2672   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7483   -4.1441    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7610   -3.4750    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0318   -0.7700   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1012    2.9740    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3040    3.0290    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0723   -2.1334   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5909    2.2930    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8999    0.7113    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8842   -4.4057   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0691    5.1133    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6790    2.6100    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4524    1.0978    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1023   -1.3961    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3803   -2.3765    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9800    1.5937    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3674   -0.8704    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7491   -4.8660   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5962   -4.7891   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1957   -3.9003    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 26  2  0  0  0  0
- 10 17  1  0  0  0  0
- 10 46  1  0  0  0  0
- 10 47  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 31  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  2  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 52  1  0  0  0  0
- 34 53  1  0  0  0  0
- 34 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53341082
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-62
-54
-3
-29
-74
-59
-65
-35
-53
-40
-69
-24
-68
-23
-46
-41
-57
-43
-71
-67
-2
-37
-19
-47
-32
-7
-44
-52
-56
-30
-26
-31
-73
-9
-50
-51
-25
-58
-22
-61
-55
-72
-48
-36
-10
-49
-4
-18
-45
-34
-13
-28
-6
-12
-64
-8
-15
-63
-70
-33
-42
-20
-5
-17
-14
-39
-21
-66
-60
-11
-27
-38
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.18
-10 -0.9
-11 -0.62
-12 0.05
-13 0.41
-14 0.1
-15 0.43
-16 0.05
-17 0.41
-18 0.48
-19 -0.15
-2 -0.28
-20 -0.15
-21 0.08
-22 0.18
-23 -0.15
-24 -0.01
-25 0.42
-26 0.47
-27 0.17
-28 -0.15
-29 0.62
-3 -0.36
-30 -0.15
-31 0.16
-32 -0.15
-33 -0.14
-34 -0.3
-35 0.4
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-44 0.37
-45 0.15
-46 0.4
-47 0.4
-48 0.15
-49 0.15
-5 -0.6
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.57
-7 -0.62
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 cation
-1 10 donor
-1 11 acceptor
-1 3 acceptor
-1 34 hydrophobe
-1 4 acceptor
-1 5 donor
-1 8 donor
-3 5 7 13 cation
-3 7 9 26 cation
-5 2 6 15 16 24 rings
-6 11 27 28 30 31 32 rings
-6 14 19 20 21 22 23 rings
-6 7 9 12 13 17 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-26
-
-> <PUBCHEM_CONFORMER_ID>
-032DEB9A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.623
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.183
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18048881788633119757
-10319926 262 18342727525528955312
-12202916 173 18272930570611210727
-12838863 1 18196644314782418735
-14394314 77 18410576141916546209
-14659021 117 18343296007526646463
-14725015 67 18268991071898773339
-14844126 61 18336270136872861425
-15021287 119 16877663474394803076
-15297060 5 18343584027638007747
-15347590 135 18129392522855130385
-15439362 3 17832418705764555621
-15927050 60 18340764837022773342
-19311894 1 18121497131155439835
-19611394 137 18272652385626914584
-20771845 165 17535736405125676973
-21033648 29 18050860922696289077
-23516275 137 17973180439093777994
-3383291 50 18261678172359281747
-3882209 13 17048491533548844159
-4073 2 18412830162138366716
-45266715 3 18194104232610815949
-653340 110 18411420630675198926
-68570916 9 18334577984441904412
-9896288 288 18342178843440670329
-9982175 49 17676496089855581262
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-649.1
-18.68
-5.77
-1.12
-36.3
-4.74
-0.29
--4.34
--5.79
--8.69
--1.01
-0.34
-0.24
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1401.412
-
-> <PUBCHEM_SHAPE_VOLUME>
-355.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2036343.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2036343.sdf
deleted file mode 100644
index 5646b64e4b22fa5a837a53ee84e6e313bea6e083..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2036343.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-56832546
-  -OEChem-10062121563D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    0.0000   -2.0095    0.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    2.4995    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6421    0.9682    0.5825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6416    0.9678   -0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2363    0.4610    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2361    0.4610   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1097   -0.8578    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1090   -0.8584   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    1.2749    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3967    0.9831   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3970    0.9835    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7106    0.3298   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7108    0.3299    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9320   -0.8688   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9329   -0.8680    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1906   -1.4494   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1913   -1.4488    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8534    0.3739    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8528    0.3733   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1751   -0.8226    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1752   -0.8226   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0586   -1.3710    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6895   -0.6892    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0577   -1.3718   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6881   -0.6908   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4307    1.9769   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4314    1.9776    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1658   -1.3512   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1672   -1.3499    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4046   -2.3873   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4057   -2.3863    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5860    0.9026    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5849    0.9016   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1633   -1.2567    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1632   -1.2568   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56832546
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-9
-7
-15
-3
-4
-5
-10
-12
-14
-16
-1
-6
-18
-2
-11
-20
-17
-19
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.46
-10 -0.18
-11 -0.18
-12 0.34
-13 0.34
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 -0.57
-20 -0.15
-21 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.62
-5 -0.12
-6 -0.12
-7 0.37
-8 0.37
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-6 1 5 6 7 8 9 rings
-6 3 12 14 16 18 20 rings
-6 4 13 15 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0363322200000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.3905
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.448
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18339352063892388688
-11315181 36 18411703201448591577
-12011746 2 18261109682219106211
-12236239 1 17775567537704998921
-12516196 113 18272368680775927161
-12596602 18 16056885714581310475
-12715332 25 18131633417187323831
-12916748 109 18342740710877573776
-13288520 33 18335140904087194797
-13533116 47 16200157556618231958
-13685833 64 18412267250681278611
-13862211 1 18410573985151710978
-1420 363 18412548712414397627
-14251764 18 16343698858898985444
-14848160 23 18411138038916755264
-15183329 4 15647052663859062507
-15788980 27 17458349645425043953
-17492 89 18053384302118885518
-17844677 252 18412550907074653353
-17980427 23 13407075839021490183
-18222031 100 17603589625469964076
-18335252 98 18336272335674791362
-18681886 176 18335698385851124233
-19141452 34 17988640839178857038
-19489759 90 17676206862367903277
-200 152 18202282511793262385
-20028762 73 18130506443834654335
-20281389 69 11024114230674863131
-21033648 29 17917131841593384753
-21150785 3 17603875515962828740
-21236236 1 18271527490399651033
-21267235 1 18410863161004568994
-21279426 13 18266178335848511791
-21521721 280 17917992810668598530
-21623969 137 18060423508065252718
-21682296 61 18128828460056733854
-21709351 56 17967527995828093781
-23035841 295 18259706696855277275
-23402539 116 18271801336991548590
-23536379 177 15841555158384530194
-23559900 14 18335414725490687129
-3004659 81 18040720277423664148
-335352 9 18409730677630189319
-34797466 226 13551195463792956290
-4340502 62 15051736386941104956
-465052 167 18272093798874534022
-474229 33 18411700989028756951
-5104073 3 18129943356683976328
-542803 24 14201115708812875365
-59755656 215 18333732386268191242
-6138700 20 18335985281224450122
-7495541 125 15554157172923024115
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-420.19
-15.64
-1.76
-0.88
-0
-0.06
-0
--3.34
-0.01
-0
-0
-0
--0.14
-0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-896.629
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2042135.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2042135.sdf
deleted file mode 100644
index 0917c2dd9a7565e82edcd4c8378591773d679b0b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2042135.sdf
+++ /dev/null
@@ -1,585 +0,0 @@
-56947170
-  -OEChem-10052120443D
-
- 59 61  0     1  0  0  0  0  0999 V2000
-   -4.2182    0.5250    1.8331 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7820   -2.3958   -0.5953 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9507   -1.2424   -0.8453 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0723   -2.7714    0.7018 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4964    1.1552    1.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2268    3.8706   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6775    0.0092    0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6757   -2.5355   -1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6368   -2.3649   -1.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3833    2.0810   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5300   -0.4447   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6788    0.3500   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3174    0.6846    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8801   -0.6315   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6954    0.9653   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1227   -0.0690    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7148    0.1267   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3136    0.0769   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6841    1.1428    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5186    0.3770    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5631   -1.7674   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0045    1.0891   -1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0099    1.8819   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8558    0.9798    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8082   -1.9459   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0355   -0.0984    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.1700    1.8550   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0157    0.5940    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6422   -1.2286   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5533   -0.4110    3.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2221    2.6875   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5318    0.0003    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2980   -0.7564    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7755   -1.7892    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9434    1.9780    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7386    1.0220   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7271    1.1667    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4604   -0.2357   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2554   -0.1914    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3612    1.0788   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3973    1.4407    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6736   -0.9066    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6803   -2.5937   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4133    2.4267   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3282    0.8722   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7510   -0.1101    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0603    1.4869    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3710   -1.9456    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8701   -1.0655   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6662   -1.7196   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8464    0.3787    3.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9578   -1.3628    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4603   -0.4651    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0141    0.7353    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3206   -1.7867   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5742   -3.3355   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3743   -0.6102    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4004    1.1131   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2577    2.5935   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 21  1  0  0  0  0
-  9 55  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 58  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  2  0  0  0  0
- 12 20  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 24  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 39  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56947170
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-74
-35
-176
-256
-60
-287
-262
-76
-181
-48
-220
-255
-207
-178
-68
-263
-46
-268
-286
-118
-63
-57
-58
-280
-205
-162
-79
-182
-65
-180
-69
-260
-230
-278
-179
-214
-225
-170
-283
-204
-238
-197
-77
-209
-29
-112
-54
-183
-234
-98
-22
-34
-160
-64
-223
-192
-27
-261
-271
-40
-42
-152
-8
-75
-237
-210
-126
-120
-258
-272
-41
-104
-87
-166
-38
-9
-190
-163
-114
-144
-99
-33
-229
-100
-227
-61
-24
-149
-275
-3
-265
-161
-10
-158
-267
-116
-49
-187
-106
-266
-274
-242
-194
-130
-199
-52
-191
-228
-67
-279
-165
-289
-201
-31
-189
-285
-226
-168
-202
-117
-150
-4
-73
-219
-155
-224
-196
-206
-239
-5
-18
-43
-198
-288
-203
-252
-70
-173
-164
-186
-111
-59
-23
-247
-175
-142
-102
-135
-257
-157
-156
-66
-97
-26
-184
-105
-264
-132
-51
-215
-44
-6
-253
-195
-216
-259
-147
-20
-273
-103
-84
-37
-15
-200
-94
-232
-128
-154
-93
-236
-211
-185
-217
-25
-56
-137
-270
-11
-276
-21
-153
-71
-107
-231
-212
-146
-72
-83
-95
-19
-89
-254
-2
-82
-251
-282
-151
-88
-108
-101
-193
-81
-241
-12
-115
-284
-167
-36
-208
-213
-136
-92
-174
-134
-62
-143
-28
-113
-240
-53
-269
-124
-172
-125
-188
-123
-17
-140
-50
-145
-30
-159
-244
-55
-7
-218
-121
-39
-138
-122
-16
-281
-141
-233
-169
-13
-110
-47
-148
-90
-177
-119
-133
-221
-109
-235
-171
-45
-14
-85
-86
-243
-78
-250
-96
-32
-80
-127
-246
-248
-129
-131
-222
-139
-277
-245
-91
-249
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.8
-13 -0.18
-14 0.05
-15 0.45
-16 -0.01
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.34
-20 -0.15
-21 0.41
-22 -0.15
-23 0.09
-24 -0.11
-25 0.16
-26 0.42
-27 -0.15
-28 0.27
-29 0.27
-3 -0.34
-31 0.54
-32 -0.29
-33 -0.29
-34 1.16
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-43 0.15
-44 0.15
-5 -0.36
-54 0.15
-55 0.4
-56 0.4
-57 0.15
-58 0.37
-59 0.37
-6 -0.57
-7 -0.81
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 acceptor
-1 9 cation
-1 9 donor
-5 1 13 16 18 24 rings
-6 12 19 20 22 23 27 rings
-6 8 11 14 17 21 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0364F1E200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.4751
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261116309865191017
-10554248 39 18411972589938887189
-10692045 39 18201160966266261767
-11374522 58 17774163380021697574
-117089 54 17461431417910704522
-11719270 70 18201722843000033967
-11828532 37 17417806301187063091
-12107183 9 18412544293120072342
-12120059 20 12758019951631888593
-12422481 6 18408602535038378773
-12788726 201 17762894768051863431
-13617811 41 14418134006673191110
-13692114 37 17847057801039760103
-14347424 109 18259982691021604152
-14675020 138 15410896236509402478
-15131766 46 17753900716261676741
-15183329 4 18130799961740783357
-1577012 14 18339642351846299173
-15840311 113 18060415807499854394
-1813 80 18040986337947242332
-20554085 129 17704352182385152223
-21403212 168 18272080561579923979
-21421861 104 18333728053294802460
-23559900 14 17559976431860777036
-23569917 315 18343306972747828807
-24893992 56 17918272078886583243
-2838139 119 16343692219512730865
-3044373 193 15051731997537138960
-34797466 226 12324242741744512610
-3918712 181 17989205988773336337
-4093350 32 18333731343002140696
-4197921 191 18410580595191321325
-437795 51 17240493515773581554
-44317340 157 11023840460995932867
-4516262 110 18116434932671775572
-5104073 3 18263082274223722554
-6086070 43 17418097679788308027
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-650.07
-23.79
-2.7
-1.99
-45.86
-0.44
--1.14
--0.23
--6.27
--5.22
-1.28
--2.29
--0.04
--2.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1383.897
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL204420.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL204420.sdf
deleted file mode 100644
index 81092e248d64d8a3bef4b372333d7f68f2fff96a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL204420.sdf
+++ /dev/null
@@ -1,429 +0,0 @@
-44410960
-  -OEChem-10052120443D
-
- 56 59  0     1  0  0  0  0  0999 V2000
-   -6.6731    2.9622   -1.6766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2581    1.3459   -2.2106 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5468   -0.4850   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1594   -2.3839   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9806    0.8552   -0.1167 N   0  0  1  0  0  0  0  0  0  0  0  0
-    4.0307    3.3016    1.0500 N   0  0  1  0  0  0  0  0  0  0  0  0
-    5.5398    0.4556   -2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2448   -3.7974    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8544   -0.2230   -0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1401   -2.3601    0.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2226    1.4726   -0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.9276    2.2873    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1056    1.8774    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8225    2.6629    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2507    0.1524   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1575    0.3794   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3280   -0.8993   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7086    4.0745    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8241   -2.1150   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0398   -0.6512   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9104   -1.6262   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9520   -3.0796    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4213   -2.8578    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2875   -1.4413    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5802   -3.6553    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5593   -3.4976    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9935    0.4952   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6844    1.2796   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4337    0.4233    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8156    1.9920   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5650    1.1357    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2559    1.9202    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9967    2.1386   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3026    1.6257    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8064    2.7774    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2266    1.4099    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7419    2.5782   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1349    3.4280    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0641    1.9944    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9239   -0.3716   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7038    0.8544   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5891    4.5808    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0312    3.4484    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0482    4.8579    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4096    0.3074   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2085    1.1814   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1753   -0.2288   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2897   -4.0438    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4892    0.0745   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6689   -3.6970    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1702   -4.4760   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3680   -3.7674    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2173   -4.2585    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9052   -0.1688    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9060    1.0824    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1352    2.4704    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 46  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 24  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410960
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-77
-82
-139
-60
-43
-39
-35
-117
-69
-131
-53
-118
-104
-92
-110
-91
-102
-130
-121
-80
-13
-109
-120
-113
-65
-8
-58
-84
-9
-144
-59
-127
-38
-99
-112
-12
-68
-70
-134
-52
-137
-31
-29
-11
-136
-28
-143
-48
-133
-64
-129
-26
-14
-103
-123
-16
-128
-93
-138
-98
-79
-76
-74
-119
-101
-51
-114
-86
-40
-105
-107
-95
-111
-83
-32
-72
-90
-3
-46
-87
-67
-132
-124
-89
-49
-63
-44
-97
-126
-108
-36
-33
-56
-61
-5
-41
-125
-34
-62
-42
-10
-17
-73
-21
-15
-96
-135
-18
-115
-50
-88
-100
-37
-6
-4
-22
-23
-7
-25
-116
-142
-54
-75
-141
-122
-2
-106
-55
-81
-24
-140
-85
-27
-45
-71
-94
-20
-78
-66
-47
-19
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.33
-12 0.27
-13 0.27
-14 0.27
-15 0.41
-16 0.57
-17 -0.14
-18 0.27
-19 0.08
-2 -0.19
-20 -0.15
-22 -0.15
-23 0.31
-24 0.41
-25 0.28
-26 0.47
-27 0.1
-28 0.19
-29 -0.15
-3 -0.57
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.36
-45 0.15
-46 0.37
-47 0.37
-48 0.15
-49 0.4
-5 -0.81
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 26 cation
-3 9 10 24 cation
-6 17 19 20 21 22 23 rings
-6 27 28 29 30 31 32 rings
-6 5 6 11 12 13 14 rings
-6 8 10 21 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A85000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.4498
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.072
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17751364100218339331
-12403259 415 18269565003708491306
-12422481 6 17676199165401458884
-12769317 202 18341047424305699521
-12925494 130 18410011069716232083
-13140716 1 18334581213629674035
-13878862 14 18191287317768449645
-13944108 23 17686901618587333605
-14223995 32 18409722972190399880
-14848178 96 18342453751154143585
-14932701 244 17913761993426280975
-14950920 106 15574714759245324117
-15082195 135 18201142296360184623
-15297060 5 18190201129493502236
-16112460 7 18196945378565921761
-19053607 189 17895472519315506141
-19301679 30 9367052394838217447
-21033648 144 18341609339151066173
-21033648 29 18187641397504147837
-21049683 118 17749379344148792979
-21279426 13 18342188769257836662
-22122407 14 17982182128401694041
-23559900 14 18341331089895878210
-283562 15 18050557741054662283
-2838139 119 18202001019188562557
-3459 39 18186800305162240821
-376196 1 18411981381600310690
-508706 21 18265052620857221715
-5104073 3 18261953046144883586
-5252454 2 18333734623808535031
-552612 73 18339370768010895067
-6086070 43 18202289104346814466
-6371380 46 18411417315651042596
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.52
-15.66
-5.25
-1.63
-11.11
-1.57
--0.2
--16.38
--2.24
--2.87
-2.42
-0.15
--1.38
-3.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1317.38
-
-> <PUBCHEM_SHAPE_VOLUME>
-338
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2046643.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2046643.sdf
deleted file mode 100644
index 438896d96e7580751b1ec96846b12d75d8b45768..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2046643.sdf
+++ /dev/null
@@ -1,574 +0,0 @@
-24995659
-  -OEChem-10052120443D
-
- 53 55  0     1  0  0  0  0  0999 V2000
-    3.9159    3.0968    1.3227 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0051    0.9322    1.4268 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2594    1.9375   -0.4846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1775   -0.1182   -1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0027    1.6746   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7620    1.5281   -0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1504    0.7106   -0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1237   -4.0882   -0.6222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8098   -2.6009   -2.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1836    0.5371   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.6780    0.3722   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9082   -0.7953   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6131    2.7404   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3588   -1.9155    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1130    2.8253   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6235    1.7329   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4693   -1.5804    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1025   -3.2207    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1373    2.8497    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4753    0.8158   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2310    2.9220    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0597    1.8897    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2743   -0.3034   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5265    1.9626    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0537   -1.7026   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3137   -2.8118   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5674   -1.9172    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3587   -3.2160    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6498   -4.2575    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3390    0.8963    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2388   -0.2695    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4943   -0.0970   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9789   -0.6596   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8356   -1.1137   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7604    1.6227   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4372    2.5310   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1727    3.7216   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3065   -2.1074    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2907    3.1963    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5647    3.5484   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8204   -0.7437    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1645   -2.4356    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4978   -1.3213    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1703   -3.1299    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6984   -4.0429    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0017   -3.4990   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7838    3.6478    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6312    3.7876    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3527   -1.0932    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9824   -3.4074    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5050   -5.2891    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5261   -1.7649   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9957   -3.4307   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 52  1  0  0  0  0
-  9 53  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24995659
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-222
-202
-174
-272
-77
-57
-241
-83
-201
-27
-213
-160
-132
-51
-135
-209
-282
-263
-283
-80
-212
-217
-224
-89
-99
-223
-134
-96
-177
-165
-261
-166
-87
-219
-167
-50
-237
-121
-250
-258
-138
-291
-173
-141
-102
-39
-125
-284
-277
-118
-158
-244
-37
-231
-238
-107
-182
-130
-35
-43
-154
-91
-215
-188
-225
-127
-254
-248
-190
-120
-162
-84
-235
-26
-253
-289
-211
-230
-69
-131
-133
-88
-245
-124
-38
-260
-249
-143
-123
-155
-292
-85
-24
-126
-257
-9
-240
-199
-103
-210
-255
-185
-42
-147
-44
-290
-23
-183
-105
-178
-52
-114
-247
-66
-164
-265
-151
-195
-139
-267
-256
-193
-184
-269
-117
-242
-150
-108
-286
-7
-161
-140
-71
-137
-86
-64
-228
-239
-36
-5
-214
-92
-194
-287
-227
-142
-232
-40
-112
-148
-75
-159
-186
-100
-149
-72
-274
-109
-111
-152
-259
-116
-90
-271
-220
-20
-19
-192
-218
-106
-21
-13
-113
-268
-67
-172
-163
-6
-246
-73
-104
-243
-11
-189
-275
-41
-270
-8
-251
-198
-204
-47
-101
-33
-197
-76
-56
-207
-176
-233
-144
-273
-32
-293
-168
-145
-28
-10
-266
-55
-98
-54
-229
-115
-78
-200
-15
-279
-45
-181
-278
-288
-170
-156
-285
-119
-29
-281
-97
-82
-187
-93
-122
-180
-34
-16
-262
-70
-110
-234
-153
-216
-58
-252
-46
-169
-208
-128
-226
-221
-191
-196
-14
-18
-236
-68
-179
-157
-276
-12
-205
-171
-264
-65
-1
-30
-206
-81
-280
-49
-63
-22
-95
-175
-25
-31
-62
-4
-3
-61
-94
-59
-17
-60
-136
-79
-74
-203
-53
-48
-146
-129
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.34
-10 0.27
-11 0.37
-13 0.37
-15 0.27
-16 0.41
-19 -0.15
-2 -0.34
-20 0.4
-21 -0.15
-22 -0.14
-23 0.4
-24 1.16
-25 0.09
-26 0.41
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.34
-35 0.36
-4 -0.57
-47 0.15
-48 0.15
-49 0.15
-5 -0.84
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-6 -0.9
-7 -0.62
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-3 14 17 18 hydrophobe
-3 5 7 16 cation
-6 5 6 10 11 13 15 rings
-6 7 16 19 20 21 22 rings
-6 8 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017D674B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.3859
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.82
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17475763912660448096
-1100329 8 17832702371036683641
-114674 6 18336835294033810379
-11488393 25 18343032060211464482
-11578080 2 17176299384290516364
-11828532 37 15941485617987018403
-12553582 1 17693383243611139011
-12596602 18 16772683285501551787
-12839892 36 18264467620309822064
-12969540 37 18191864531334653694
-13257819 37 18190761902035459484
-13402501 40 18190745426145207835
-13533116 47 18341605972519262925
-13583140 156 18342171172682106933
-14863182 85 18263936594795375844
-17909252 39 18339375062498422058
-20028762 73 17839462529138512311
-20567600 347 18334007324377855106
-20567600 70 18120929517283707778
-20764821 26 17540274446064144419
-20775438 99 18122031296965355455
-21133410 32 16811288091719679194
-21197605 99 17548141481672983971
-21421861 104 18267297630164543384
-221490 88 18411423869074693861
-22393880 68 18336551529712599175
-22440779 20 17249264229702533017
-23559900 14 18195797475536658272
-238918 7 18194966463900239954
-3737641 26 18339381707271206211
-4073 2 18410573977100333781
-4403749 210 18049137141296976304
-463206 1 17830741945751660507
-484989 97 18339096947103684134
-5265222 85 18193278714184931052
-5309563 4 18047193240047963075
-57307002 85 17822587121263239211
-59755656 215 18261945358522129607
-6433294 58 18409164377370538491
-66674814 147 17547840215724168135
-6823239 73 18268145366477517562
-86090 222 18194133034276341731
-9709674 26 18337667512877396357
-9795274 37 18263643970194516235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.21
-9.97
-5.7
-1.49
-10.6
-3.41
-0
-1.19
-0.18
--1.93
-0.66
--0.57
-0.6
-3.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1161.973
-
-> <PUBCHEM_SHAPE_VOLUME>
-302.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2046883.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2046883.sdf
deleted file mode 100644
index affa6fb8c4e5f647f0a643239f45fbfc63f479fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2046883.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-57412684
-  -OEChem-10052120443D
-
- 64 68  0     0  0  0  0  0  0999 V2000
-    0.5607    4.4727    1.4102 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0917    2.7961    1.9239 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7571   -5.4831   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1370    1.1759   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6040   -0.6340   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8766   -3.3469    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2294    4.3456   -2.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2648    5.1465   -0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2814   -0.7336    0.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5636    0.8363    0.9677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5689    2.4518   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5813    1.5174   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2868   -3.1364    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4793   -4.7269    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0176   -2.3903    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1620   -4.1535   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3967   -5.7061   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0144   -1.0524   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1094   -0.0402    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0104    1.9551   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6741    2.7672   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2030    1.9358    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5369    3.5710   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7293    3.5429    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0607    2.7291    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6021    4.3593    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1103    5.0912   -2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1080   -1.7810    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7365   -3.8466   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7153    3.1830    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2451   -2.1496    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7850   -2.4452   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0594   -3.1823    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5994   -3.4779   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6073   -4.9514   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4421    1.5900    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1081   -0.2295    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6230   -2.1334    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4276   -3.2496    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5378   -4.9035    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4471   -4.9100    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9821   -2.7563    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3083   -2.2676    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1232   -4.0169   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2051   -4.0377   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1400   -6.7334   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2972   -5.6221   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6815   -1.1856   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0223   -0.6257   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0983   -0.4660    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4648    0.1482    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3191    2.7679   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4409    1.3416    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4585    2.6927    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8681    5.7129   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5076   -1.6404    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9237   -2.2203   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9416   -3.4617    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3374   -3.9900   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5808   -0.2976    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2708   -5.9082   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5849   -5.0117   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6514   -4.7921   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0773    1.0770    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 30  1  0  0  0  0
-  2 30  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 37  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 26  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  2  0  0  0  0
- 12 36  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 53  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 34  1  0  0  0  0
- 29 35  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57412684
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-15
-54
-41
-66
-20
-125
-12
-128
-100
-23
-37
-81
-28
-97
-111
-105
-120
-92
-78
-101
-31
-110
-55
-127
-77
-48
-104
-93
-68
-85
-132
-83
-70
-60
-118
-80
-119
-102
-39
-129
-46
-112
-126
-50
-30
-72
-16
-49
-82
-24
-42
-90
-114
-33
-22
-86
-89
-26
-117
-44
-18
-63
-133
-6
-99
-87
-108
-74
-76
-130
-124
-43
-65
-64
-45
-123
-56
-61
-38
-19
-62
-34
-122
-107
-7
-121
-52
-13
-116
-29
-106
-91
-58
-95
-11
-73
-21
-10
-115
-131
-96
-51
-79
-71
-109
-103
-5
-8
-88
-84
-69
-59
-113
-40
-53
-14
-98
-36
-94
-57
-67
-17
-9
-27
-75
-2
-25
-35
-4
-32
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.16
-10 -0.49
-11 -0.34
-12 -0.34
-13 0.27
-14 0.27
-15 0.27
-16 0.28
-17 0.28
-19 0.28
-2 -0.08
-20 0.08
-21 -0.15
-22 -0.15
-23 0.31
-25 -0.15
-26 0.41
-27 0.47
-28 0.12
-29 -0.14
-3 -0.56
-30 0.43
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.14
-36 0.44
-37 0.69
-4 -0.36
-5 -0.57
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-60 0.37
-64 0.37
-7 -0.62
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 8 acceptor
-1 9 donor
-3 7 8 27 cation
-5 2 11 12 30 36 rings
-6 20 21 22 23 24 25 rings
-6 28 29 31 32 33 34 rings
-6 3 6 13 14 16 17 rings
-6 7 8 23 24 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-036C0C4C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.3292
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18269838627992270566
-11607047 191 16768742339439392065
-117089 54 18410013264428676475
-11761917 116 18410864269960602646
-11828042 163 18335408047655280229
-12013929 27 18333734607108649108
-12124843 1 17894629275004526709
-12717326 120 18338224961621485378
-13165053 68 18410300190995324188
-14344974 204 18412545384221516438
-15152005 1 18411419544275755223
-15152005 304 18340216270487869915
-15152005 77 18270671087021930623
-15455199 99 18267022936810512698
-155225 6 9115425279537738179
-16067689 68 18130801027520187299
-19053607 189 8358263592318748324
-19301676 85 18189899910510460003
-21307412 95 18261944177517900309
-21360442 43 17978511928127812428
-21796203 349 16988837281624386880
-21867126 195 18411702101805478234
-229767 8 18411702109920061531
-23569914 152 11603915235792143680
-23569943 247 18339930428721150291
-255183 451 18117273864776461861
-44802255 64 17470727706877299116
-46848820 9 18200311164802726447
-636775 72 9078528414279065250
-636783 25 9046738784811231459
-6441014 3 18411136944006037275
-9980921 52 17913476120593314071
-999808 66 17772460198108767332
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-716.67
-32.47
-11.38
-1.47
-26.19
-4.8
-0.28
-84.11
-1.84
--14.53
-2.95
-0.88
--1.75
-4.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1511.299
-
-> <PUBCHEM_SHAPE_VOLUME>
-402.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2048912.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2048912.sdf
deleted file mode 100644
index 4496ce760c3a69337055566d1c6840f680241335..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2048912.sdf
+++ /dev/null
@@ -1,519 +0,0 @@
-44229839
-  -OEChem-10052120443D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-   -2.6391    0.9014   -3.7296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6501    0.4561    2.2502 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8766    3.0084   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3516    0.0118   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9304   -1.3490   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7223    1.6172   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2836    4.2256    0.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9533   -1.6379   -1.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0411   -3.9268    1.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0090   -3.3389    0.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6657   -0.9151    1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6785   -0.3224   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9622    0.9218   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3203    3.2184    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0071   -2.2043    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6680   -2.9735    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1553   -1.5564    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6337    2.6210   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6566   -2.3944   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0224   -2.5603    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0932    2.1440    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3018    3.9177    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3907   -1.2157   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7311   -4.0379    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8143   -0.4555   -2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2958   -1.5590   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0476   -0.3822   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1427   -0.0389   -2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6241   -1.1422   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8285    0.8025   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9060    0.3789    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3399    1.2231    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2260    2.0420   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7424    2.4687    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6786    2.8625    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7034   -0.8109    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1950   -0.8286   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6783   -0.0456   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7747    1.6060   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0000    0.6823   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0196   -0.9753   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5695    1.3452    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8154   -2.9475    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6861    2.5830    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4215    1.4074    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7767    1.5948    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7943    4.4374    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5944    3.2042    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7125    4.6549    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8043    4.9461   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9642    3.7963   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5117   -1.2542   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1823   -4.7882    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1070   -0.1878   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0169   -2.1269    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3152   -1.4250    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4026    2.3876   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0923    3.1131    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2013    3.8239    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5885   -1.6390   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 27  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 50  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 19  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 36  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 41  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 55  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 36  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 35  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44229839
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-181
-170
-117
-92
-24
-146
-171
-176
-38
-187
-144
-203
-143
-152
-44
-215
-116
-10
-194
-168
-19
-111
-86
-119
-198
-63
-102
-192
-73
-26
-188
-139
-64
-126
-207
-70
-163
-191
-213
-40
-165
-43
-121
-94
-205
-212
-93
-164
-135
-142
-193
-81
-41
-154
-68
-124
-185
-28
-21
-101
-169
-91
-84
-36
-123
-151
-115
-50
-78
-103
-159
-210
-211
-82
-140
-46
-175
-160
-161
-20
-209
-69
-108
-133
-56
-89
-214
-12
-110
-145
-35
-98
-129
-74
-113
-150
-166
-85
-201
-183
-216
-177
-202
-25
-55
-7
-147
-80
-23
-157
-137
-8
-105
-16
-173
-42
-5
-67
-34
-109
-104
-158
-96
-204
-153
-190
-99
-33
-65
-162
-141
-186
-39
-15
-120
-9
-128
-71
-217
-149
-182
-122
-155
-77
-62
-60
-106
-172
-75
-178
-156
-66
-196
-83
-184
-130
-57
-72
-4
-127
-148
-54
-95
-53
-195
-138
-18
-76
-199
-31
-189
-200
-22
-179
-112
-118
-3
-107
-88
-90
-136
-206
-37
-97
-87
-30
-125
-174
-114
-134
-49
-208
-27
-59
-131
-167
-48
-2
-51
-61
-29
-17
-45
-79
-100
-47
-11
-132
-14
-6
-58
-52
-180
-197
-13
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.18
-10 -0.62
-11 -0.51
-12 0.26
-13 0.3
-14 0.33
-15 -0.15
-16 0.26
-17 -0.3
-18 0.57
-19 0.41
-2 0.18
-20 -0.15
-23 0.1
-24 0.47
-25 -0.15
-26 -0.15
-27 0.08
-28 0.18
-29 -0.15
-3 -0.57
-30 0.08
-32 0.04
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.14
-4 -0.17
-41 0.15
-42 0.37
-43 0.15
-5 0.05
-50 0.36
-51 0.36
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.73
-60 0.15
-7 -0.99
-8 -0.6
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 11 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-3 14 21 22 hydrophobe
-3 8 10 19 cation
-3 9 10 24 cation
-5 2 11 31 32 36 rings
-5 5 15 16 17 20 rings
-6 23 25 26 27 28 29 rings
-6 30 31 32 33 34 35 rings
-6 9 10 15 16 19 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A2E4CF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.2776
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.486
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11135609 201 18269550696845523857
-11331351 85 17628346079347678430
-11399510 152 18115035100093353937
-1200032 147 17917437570381907380
-12147406 95 10015592731195827426
-12988421 55 18191005993289712948
-13726171 33 17489029391151990665
-13782708 43 16734393677142583939
-14565420 104 18408889572171914594
-14739800 52 18342459235927470669
-14849402 71 18334579027901880574
-14950920 106 18191025612900436309
-15347590 135 18192152826914889123
-15392192 104 17677631910989145009
-15513586 35 18272652355615111841
-16992779 147 18412545440066569784
-19309040 13 17988081226910585516
-19377110 9 18337677408804338879
-19438510 23 18129659837223886152
-21458453 9 17677065610877116563
-21987483 16 18187369874431074563
-22122407 14 18270692973810787233
-249057 25 17845633899026287679
-3534868 343 13036699844903880149
-392239 28 18263939739550096009
-5104073 3 18334572468701472538
-5223283 242 17844545322881697718
-563151 74 18408044030439529091
-5951187 136 18131642183927322524
-9849439 229 18191311683450391236
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-699.98
-19.98
-5.21
-2.5
-19.4
-1.49
-1.58
-13.11
--12.01
--11.68
--3.35
-2.11
-0.39
--1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1512.493
-
-> <PUBCHEM_SHAPE_VOLUME>
-389.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2063926.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2063926.sdf
deleted file mode 100644
index 60f8524361caacefa0e7ca08766816c34099345c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2063926.sdf
+++ /dev/null
@@ -1,351 +0,0 @@
-66552478
-  -OEChem-10052120443D
-
- 71 76  0     0  0  0  0  0  0999 V2000
-   -4.8782   -3.6233    1.6034 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0563   -0.5999   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2670   -0.0275    0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2065   -1.5337   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3058    4.1922    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4389    1.5672    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9417   -0.7793    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5543    3.4591    0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0572    1.1126    0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1901   -1.5125    0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4981    6.4532    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5734    7.8119   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2502    6.7316   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3718   -1.0307    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6965    5.5628    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8449   -2.2506   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3950    0.1049    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5969    0.5690    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0824   -1.6914    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2445    1.0651    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7136   -1.2706   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2661   -2.6466   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7947   -0.3831    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1012    0.2654    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2464    3.1290    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7585    1.8363    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7376    0.8434    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2496   -0.4494    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3947    2.4143    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1383   -2.8133   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8504   -3.8624    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3494   -3.0456   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7737   -5.1439   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2726   -4.3271   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9847   -5.3763   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0988   -4.7510    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0722    6.3556    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0482    8.6244    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4892    8.1071   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1136    6.3008   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3283    6.8177   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3121   -1.3221    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3066    5.7787   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3128    5.7810    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2265   -3.1342   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8147   -2.0428   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4098    0.5066   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1708    0.9339    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2693    1.4240    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5210    0.3361    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9855   -2.0137    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3576   -2.5650   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3496    1.4775   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9188    1.8781    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0214   -2.1000   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7604   -1.1211   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2803   -3.0093    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5992   -3.4767   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5116    0.4303    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8334   -0.6404    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1352   -1.8354    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3586    3.9504   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4535    2.6408    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9883   -1.3416    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7959   -2.2453   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3256   -5.9776    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6615   -4.5074   -2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9270   -6.3734   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2264   -5.7915    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0327   -4.5271    2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5701   -4.6213    3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 61  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 24  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 28  2  0  0  0  0
-  8 25  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 28  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 23 59  1  0  0  0  0
- 23 60  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 27  2  0  0  0  0
- 27 28  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 32 65  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 66  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 67  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 69  1  0  0  0  0
- 36 70  1  0  0  0  0
- 36 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-66552478
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-2
-10
-25
-24
-18
-20
-9
-12
-23
-15
-17
-7
-13
-21
-8
-19
-5
-6
-22
-3
-14
-4
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.33
-10 -0.6
-11 -0.19
-12 -0.2
-13 -0.2
-14 0.27
-15 0.46
-18 0.27
-19 0.27
-2 -0.81
-20 0.37
-21 0.37
-22 0.27
-23 0.27
-24 0.72
-25 0.41
-26 0.31
-27 0.31
-28 0.41
-29 0.47
-3 -0.84
-30 0.1
-31 0.1
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.23
-37 0.1
-38 0.1
-39 0.1
-4 -0.9
-40 0.1
-41 0.1
-5 -0.87
-6 -0.62
-61 0.36
-62 0.4
-63 0.15
-64 0.4
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.62
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 2 cation
-1 36 hydrophobe
-1 4 cation
-1 4 donor
-1 5 donor
-3 5 8 25 cation
-3 8 9 29 cation
-4 3 6 7 24 cation
-6 2 3 18 19 20 21 rings
-6 30 31 32 33 34 35 rings
-6 4 14 16 17 22 23 rings
-6 6 7 24 26 27 28 rings
-6 8 9 25 26 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-03F7829E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.4647
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.229
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 17691411132695516891
-102385 1 18050000288986407933
-10290309 65 17692813687940578888
-10319688 45 18410851053745320012
-10411042 1 18195525016081833047
-10940486 97 18336552629646259396
-11049842 53 17399267164721015308
-11297010 23 16611373521651813036
-11763715 3 18264224667290584028
-12106331 60 18335133233208000866
-12758862 11 18200868471252471688
-13757389 114 18338804390641838380
-14790565 3 17762055437104944530
-14844126 61 18411138056545777779
-15042514 8 18411420626823050955
-15400415 2 17836082270039475440
-15439362 3 16681473985166774796
-15773216 30 17257925421701678655
-16087824 20 18339358575389707165
-21133410 171 17402550564045866998
-21796203 349 17831893460838448563
-21987440 362 17616256880032307302
-22311459 1 18338515219115361904
-23569943 247 13613693835705001612
-3418910 222 18337116791208225640
-4073 2 18411138005528312018
-4144715 1 18267310825153090458
-513202 73 18340209690703376651
-5265222 85 17980760437563161970
-550186 72 18339639040511039684
-563151 97 17762045546017626821
-6673363 416 18265909119974982828
-6700243 42 17913526586142180732
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-699.88
-15.09
-12.08
-1.29
-34.62
-26.51
-0.24
--25.5
-3.19
--9.65
--2.49
--2.07
--2.1
--0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1488
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2064666.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2064666.sdf
deleted file mode 100644
index a8cb63428cfd127d2a42191123e45f4a22a7e37d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2064666.sdf
+++ /dev/null
@@ -1,515 +0,0 @@
-57325421
-  -OEChem-10052120443D
-
- 73 78  0     1  0  0  0  0  0999 V2000
-    6.1475    2.0977   -1.5160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.4401   -2.8961   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5546   -1.6583   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9774    3.4114    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2713   -0.0707   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1416   -1.7519   -2.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0280   -1.3530   -0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4797    1.3989   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7152    2.8682    0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7055    3.7671   -0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5720   -1.3597    1.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.4457   -3.2957    0.7142 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5220   -1.2098   -0.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.1282   -2.5637   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.8783   -2.1365    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6021   -2.4555    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1266   -3.6164    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3534   -2.4371   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7440    1.2438   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2359   -0.5614    0.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.7969    0.7281    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0784   -1.4337    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0704    1.7215    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2405   -0.7776    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5405    2.2871   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6169    1.3790    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2261    0.2020    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3891   -1.3862   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3919   -0.8180   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2394   -2.2068   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1948   -1.6528   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6297    2.2612    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0304    2.6684   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2754    1.9821    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9628    3.5392   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8575   -0.0646    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1108    0.8189    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1150    3.3307   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4914   -0.4496    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1460   -4.1317    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4861   -1.1439   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3821   -3.1279   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0491   -2.4386    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7656   -1.6039    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6445   -2.3217    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6691   -4.5900    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2851   -0.1201   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2320   -1.3800   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8980   -1.5966   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8503   -0.3038    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6598    1.2683   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1031    0.5367   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4157   -1.7482    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5072   -2.3534    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1822    2.7219    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5677    1.7868    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7180   -1.5742    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8775   -0.2821    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3325   -0.4008   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3885   -1.8277   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8957   -0.8544    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4036    0.2210   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7977   -2.1839   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3019   -3.2573   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3231   -2.6846   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1928   -1.2218   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5362   -0.9628    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5007    4.4293   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3872    3.8179    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1472    0.5822    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4526    4.3041   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8566    2.5777   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1538    3.0984   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 30  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 48  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 33  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 69  1  0  0  0  0
- 10 33  2  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 35  2  0  0  0  0
- 26 27  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 36  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 61  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 63  1  0  0  0  0
- 30 64  1  0  0  0  0
- 31 65  1  0  0  0  0
- 31 66  1  0  0  0  0
- 32 34  2  0  0  0  0
- 34 37  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 70  1  0  0  0  0
- 38 71  1  0  0  0  0
- 38 72  1  0  0  0  0
- 38 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57325421
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-179
-38
-95
-42
-147
-74
-127
-129
-39
-79
-149
-96
-144
-113
-166
-67
-114
-32
-177
-105
-90
-122
-68
-143
-138
-134
-128
-45
-13
-175
-24
-81
-98
-46
-184
-101
-91
-37
-85
-126
-164
-69
-22
-107
-83
-159
-146
-160
-141
-75
-111
-150
-172
-102
-77
-163
-110
-56
-119
-31
-93
-153
-174
-103
-183
-7
-176
-61
-86
-40
-48
-145
-58
-55
-132
-170
-63
-178
-43
-97
-173
-142
-78
-186
-167
-84
-57
-44
-66
-155
-88
-165
-181
-109
-136
-35
-76
-53
-9
-100
-14
-137
-162
-72
-36
-180
-89
-87
-124
-112
-70
-4
-135
-151
-65
-51
-131
-123
-117
-82
-108
-169
-148
-52
-16
-27
-73
-29
-15
-6
-30
-64
-47
-133
-154
-116
-115
-99
-185
-33
-161
-20
-41
-60
-168
-125
-54
-49
-17
-50
-71
-8
-182
-171
-2
-94
-120
-104
-139
-28
-19
-25
-34
-130
-10
-80
-21
-118
-140
-121
-158
-11
-59
-3
-152
-106
-5
-26
-157
-12
-18
-92
-62
-156
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.62
-11 0.14
-12 0.14
-13 0.37
-14 0.06
-16 -0.29
-17 -0.29
-18 0.57
-19 0.41
-2 -0.57
-20 0.27
-23 0.14
-24 0.14
-25 0.18
-26 -0.14
-27 -0.14
-28 0.27
-29 0.27
-3 -0.56
-30 0.28
-31 0.28
-32 0.08
-33 0.72
-34 0.1
-35 0.16
-36 -0.15
-37 -0.15
-38 0.28
-4 -0.36
-45 0.15
-46 0.15
-47 0.4
-48 0.37
-49 0.37
-5 -0.87
-6 -0.8
-67 0.15
-68 0.15
-69 0.4
-7 -0.81
-70 0.15
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 cation
-1 9 donor
-4 8 9 10 33 cation
-6 26 27 32 34 36 37 rings
-6 3 7 28 29 30 31 rings
-6 8 10 19 25 33 35 rings
-7 11 12 13 14 15 16 17 rings
-7 20 21 22 23 24 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-036AB76D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-156.2508
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.984
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17242701292140913277
-10622 236 18342734083848648091
-10693767 8 18339068385444350635
-11135926 11 18188782771787579593
-13636023 20 18338522946215273544
-13692114 37 18270961367171538936
-13782708 43 17131540739914100769
-14068700 675 18270400477921601602
-14347332 77 18341887481787042993
-14400156 350 17325776881859656649
-15001296 14 18337950198755835655
-15183329 4 18261390096497202601
-15705408 1 18189071836604726516
-15721738 15 17677322819120385059
-15968369 26 17897181319514279552
-16628084 112 18409446969623977273
-17134984 74 18265892647698891539
-19315092 285 17989481931114134656
-19958102 18 17821444656216128931
-20691028 202 8286202751892173407
-20775438 99 18338508759289779666
-208703 8 18272088270909122726
-21133410 171 17753861988477823178
-21458453 9 12319170802359494949
-21703447 108 18410853282955147128
-23522609 53 18057349295778252105
-23559900 14 18261402117894613984
-23569914 152 17829860198330647471
-24983565 74 16552823970055953687
-3882209 13 17680119921119924146
-397830 11 12247392454342061213
-4066623 53 17385987447726933476
-444735 86 18409173216476342364
-45266715 3 18114741641476950539
-59682541 52 18335127735717439259
-6677587 24 16299535922767585926
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-736.4
-19.48
-5.06
-2.32
-23.55
-1.65
-0.57
--14.13
-13.07
--7.03
-0.82
-1.43
--1.45
--3.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1597.414
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL206783.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL206783.sdf
deleted file mode 100644
index bab08f42819b1b8446b1f980303c8073fcf3898b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL206783.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-44410717
-  -OEChem-10052120443D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-   -5.8837   -3.0406    1.1287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4342   -1.5481    1.8385 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3035   -2.5035    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8228    2.6489    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8381   -1.1170   -0.3558 N   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1514   -3.5943    2.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6500    4.2074   -0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1615    0.4024    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5133    2.6907   -0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3320   -2.4148    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.2223   -3.5159   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5469   -0.7171   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9224   -3.1207   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4166   -1.7654   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9851   -0.0536    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4825   -2.8343    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0253    1.0810    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4877    2.3756    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6568    0.8302    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2482    1.8821    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5813    3.4164   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2067    3.1939   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6279    1.6990    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4028    2.9991    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9633    3.9009   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3261   -0.2273   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9499   -1.2078    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8599    0.1301   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1075   -1.8308    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0173   -0.4931   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6412   -1.4734   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3794   -2.3180    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1667   -3.7333   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6566   -4.4503   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6122   -0.5428   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1347    0.2213   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7460   -3.8787   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0055   -3.0741   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9839   -1.4469   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3665   -1.8496   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0295    0.2766    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7633   -0.4021    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3080   -0.1855    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1265   -3.8545    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6807   -3.9312    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9617    4.4238   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7336   -0.0820    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1963    2.2372    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0218    3.9695    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4855    3.0757    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6483    4.7217   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3854    0.8804   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4311   -0.2173   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5423   -1.9506   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 44  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 46  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410717
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-72
-98
-24
-84
-64
-78
-9
-28
-97
-85
-86
-34
-42
-82
-76
-51
-27
-94
-91
-50
-17
-47
-87
-74
-99
-25
-18
-48
-14
-104
-90
-81
-93
-6
-23
-83
-89
-54
-66
-45
-65
-100
-33
-32
-58
-69
-3
-68
-80
-30
-62
-44
-40
-41
-75
-8
-55
-16
-53
-71
-103
-21
-92
-77
-49
-2
-29
-39
-56
-79
-73
-35
-37
-61
-52
-7
-22
-26
-59
-95
-20
-19
-96
-10
-4
-15
-57
-12
-31
-5
-43
-36
-88
-63
-46
-67
-101
-60
-70
-38
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.27
-15 0.41
-16 0.57
-17 -0.14
-18 0.08
-19 -0.15
-2 -0.19
-21 -0.15
-22 0.31
-23 0.41
-24 0.28
-25 0.47
-26 0.1
-27 0.19
-28 -0.15
-29 0.18
-3 -0.57
-30 -0.15
-31 -0.15
-4 -0.36
-43 0.15
-44 0.37
-45 0.37
-46 0.15
-47 0.4
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 25 cation
-3 8 9 23 cation
-6 17 18 19 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 5 10 11 12 13 14 rings
-6 7 9 20 22 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A75D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.1766
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 18410581699367110402
-102385 1 18340767018845417768
-10928967 22 18265064552282392219
-114674 6 18263930002015353754
-11991303 11 17396142799779281524
-12107183 9 18269573688971297113
-12147406 95 18343297046301778845
-12553582 1 18193282888180375731
-12788726 201 17975139742933529763
-13690498 29 18194701271022878526
-13911987 19 17899705840281092413
-14068700 686 18339916121188528608
-14863182 85 18195814183334291828
-15003188 105 18333726923027664250
-15274700 34 12678878127747132889
-15484559 13 18050287269330302044
-17909252 39 18341621408103762314
-19301679 30 18412267272636208681
-1979834 28 18127410265981484056
-20028762 73 17765716110883308967
-20775438 99 17686852269307932909
-20775530 9 18342178825917916289
-21197605 99 17617948375292712699
-21703447 108 18340475708150135656
-22440779 20 15048096810844256462
-23559900 14 18055906607077276836
-25222932 49 18192985139805338719
-255183 313 17697284629512396168
-3737641 26 18343311387313974589
-4394409 98 16961803335142846701
-44062 13 18054234219662712807
-444735 86 18412262831086007030
-4756261 7 18118090712000512570
-5309563 4 18410296947377415995
-59755656 215 18336539525521749052
-613672 6 18340192034450986303
-70251023 43 18270973361849781875
-86090 222 18193288613466707330
-9831232 110 17970629813232064999
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.92
-11.63
-6.04
-1.83
-14.23
-2.11
-0.46
--9.72
-1.14
--4.49
--0.59
--1.1
--2.08
-2.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1286.071
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207037.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207037.sdf
deleted file mode 100644
index afea74246edced3f1339a26a5e1225ceda02712f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207037.sdf
+++ /dev/null
@@ -1,443 +0,0 @@
-44410829
-  -OEChem-10052120443D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    5.8923    3.0106    1.4106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4973    1.4123    2.0739 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1099    4.7204    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8564   -2.5848    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7181    0.6327    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1523    4.7011   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5733   -4.0272   -0.6020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1255   -0.3276    0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4461   -2.5344   -0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0518    2.5910   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8591    1.6243   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5449    1.7582    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9802    0.0299    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7887    4.0955   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0481   -1.0434    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6837   -0.7814    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5247   -2.3015    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2031   -1.7853    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6363   -3.2945   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2660   -3.0598   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5780   -1.5887    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2567   -3.9001   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8835   -3.7121   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2564    0.3695   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9312    1.2415    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7048    0.1888   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0545    1.9327    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8279    0.8800   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5028    1.7520   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6975    2.4366   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5207    1.3113   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9909    1.9993   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2652    2.1617    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6206    1.5556    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6978   -0.4138    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4342    0.7734    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3279    0.2093    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8880    4.1866   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9261    5.6899   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9585   -4.2920   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7515    0.0420    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3452   -3.9481    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8383   -4.6592    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0368   -4.1024   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5544   -4.4956   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1886   -0.4735   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1752    0.7419   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3761    2.2844   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 40  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410829
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-148
-102
-106
-122
-22
-86
-44
-19
-149
-50
-167
-85
-126
-35
-20
-166
-14
-40
-124
-51
-77
-127
-173
-114
-105
-103
-168
-71
-100
-155
-163
-125
-91
-64
-53
-57
-136
-69
-76
-145
-66
-9
-81
-112
-49
-39
-109
-88
-56
-164
-41
-147
-154
-139
-54
-135
-118
-172
-75
-59
-99
-34
-21
-55
-92
-119
-36
-120
-37
-159
-116
-110
-15
-70
-151
-138
-7
-121
-26
-30
-101
-160
-80
-171
-84
-46
-131
-162
-143
-115
-67
-132
-25
-23
-33
-157
-170
-158
-161
-129
-27
-29
-123
-130
-32
-108
-18
-87
-152
-128
-150
-107
-68
-153
-3
-72
-89
-165
-13
-6
-73
-96
-52
-4
-95
-58
-8
-47
-16
-74
-140
-93
-78
-2
-104
-90
-17
-24
-28
-156
-141
-60
-62
-42
-137
-113
-144
-12
-133
-10
-94
-48
-134
-117
-98
-38
-79
-61
-111
-31
-146
-82
-142
-11
-169
-83
-43
-63
-97
-5
-65
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.05
-11 0.21
-12 0.21
-13 0.41
-14 0.58
-15 -0.14
-16 -0.15
-17 0.08
-19 -0.15
-2 -0.19
-20 0.31
-21 0.41
-22 0.28
-23 0.47
-24 0.1
-25 0.19
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.57
-37 0.15
-38 0.37
-39 0.37
-4 -0.36
-40 0.15
-41 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.69
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 23 cation
-3 8 9 21 cation
-4 5 10 11 12 rings
-6 15 16 17 18 19 20 rings
-6 24 25 26 27 28 29 rings
-6 7 9 18 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A7CD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.9624
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18337952277736765423
-10670039 82 18263935495848114222
-10838868 217 17756118130719650208
-10937287 8 18192990427162787293
-11059048 146 18126298440767392552
-11059845 2 18120063166809027896
-12107183 9 18116698631184549410
-12422481 6 17895184455884550300
-12788726 201 17972891537791446916
-13617811 41 18122064479397595191
-13944108 23 16820529242032128909
-14223995 32 18339637838031434104
-14347329 18 18408328783062348960
-14468879 13 18260840258661906097
-14848178 96 18193274083635049397
-15326921 28 18197474377431207168
-15575132 122 18263084490484973391
-15961568 22 17259333896402749472
-16067690 210 17827627364486321928
-16988056 13 17401194578465953404
-1768 85 17978802203634950809
-21033648 29 18129379466043319120
-21033650 10 18116453581867361508
-21133410 90 17902773495587538709
-21315764 268 18127974324758887792
-21859007 373 18412824707967835212
-21860390 5 17624130495172458423
-22393880 68 18342750610930698342
-23559900 14 17981038613852417851
-25019877 29 16984643902620224935
-283562 15 18268993262174235195
-376196 1 18337954463505237091
-469060 322 18120956137622923211
-508706 21 18269552904648669776
-5252454 2 18342470205115462227
-653340 110 18338234972261882356
-7808743 9 18407763633436533249
-9849439 229 18265044743961794417
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.76
-12.48
-6.75
-1.27
-11.22
-2.65
--0.01
-12.17
-0.47
--8.95
--1.38
-1.41
-0.87
-2.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1203.161
-
-> <PUBCHEM_SHAPE_VOLUME>
-305.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2071201.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2071201.sdf
deleted file mode 100644
index e03fb8a100b2ce9e0342124e0a00947ae711660a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2071201.sdf
+++ /dev/null
@@ -1,331 +0,0 @@
-68783839
-  -OEChem-10062121563D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-    2.4364   -3.7974   -0.3381 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.9207    0.4399    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5473   -0.8180    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6151   -0.5762    1.9552 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7638   -1.1474   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6678   -3.3627   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0821   -1.5048   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7648    1.9611    0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0405    1.5423    0.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1685    1.3143   -1.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.0458    2.2919   -0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4104    0.6090    0.2206 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.7189    1.2949    0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.5994    1.5105   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8374    2.7616   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9633    3.3480   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8671    0.3632    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4726   -1.6840   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7159   -3.0315   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7733   -2.0309   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4037   -3.8313   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5762   -0.1975    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8490    0.9580    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9189    0.2229    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4790    3.3642    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4947    0.8248   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0611    2.6882   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6051    0.8246    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5248    1.8379    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6523    2.0978   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1439    0.5727   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1357    3.2194   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0658    4.3660   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4204   -1.1566   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7319   -0.6174    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3146   -1.2657    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3287   -4.9057   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7704   -2.2487   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7898    1.1648    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8156   -0.3750    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8752    3.9090   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9610    3.6978    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3985    3.5110    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 35  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 18  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-68783839
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-54
-32
-19
-45
-58
-33
-65
-68
-51
-62
-60
-52
-40
-25
-50
-7
-55
-69
-59
-23
-17
-10
-31
-53
-36
-49
-13
-6
-35
-21
-14
-38
-70
-5
-43
-61
-39
-12
-11
-48
-63
-30
-15
-28
-29
-56
-64
-41
-24
-3
-9
-22
-44
-16
-42
-20
-2
-27
-46
-67
-47
-66
-26
-18
-57
-37
-34
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.11
-10 0.14
-11 0.14
-12 0.37
-13 0.06
-15 -0.29
-16 -0.29
-17 0.57
-18 0.41
-19 0.11
-2 -0.57
-20 0.72
-21 0.16
-22 0.08
-23 -0.3
-24 0.14
-25 0.26
-3 -0.87
-32 0.15
-33 0.15
-34 0.4
-35 0.37
-36 0.37
-37 0.15
-38 0.4
-39 0.15
-4 -0.8
-40 0.15
-5 -0.62
-6 -0.62
-7 -0.58
-8 0.31
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 donor
-1 9 acceptor
-4 5 6 7 20 cation
-5 8 9 22 23 24 rings
-6 5 6 18 19 20 21 rings
-7 10 11 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-04198EDF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.1149
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.749
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 70 18412259536930856769
-11513181 2 18059569131522089390
-11582403 64 16844140502903476266
-11725454 13 16916204702479766858
-12107183 9 18336817642013142522
-12173636 292 17979635959169571567
-12403260 363 18267293421128215511
-12422481 6 18049415099327922762
-12788726 201 17762904659519327735
-12978246 48 18409733980296957785
-13140716 1 18263923422062041971
-138480 1 17977953384541071095
-13965767 371 18261660554234049664
-14117953 113 18335978671713069357
-14466204 15 18411696591251284560
-14790565 3 18336553793683012788
-15256400 18 18411699885274617064
-15420108 30 18198886042301325015
-15442244 35 18119804957458908628
-1601671 61 18408322168801487938
-16110190 28 18263342786425222690
-17093844 170 18341336596190741926
-17492 89 17975975681088224610
-17818456 19 18338791338003688194
-19591789 44 18050569539139244822
-20715895 44 18263634075386743541
-20739085 24 18191586346297389522
-20775438 99 15682765132601341679
-21860390 5 17911240521010829295
-21864079 5 18193563487057552445
-22113638 7 18337105782605555557
-22749437 52 18411702088909701849
-23419403 2 16835120934069596410
-352729 6 18266744773526568623
-474 4 18409164398950837491
-513532 50 17988368052831088382
-5895379 119 18195807594975466904
-6287921 2 18197783206948584527
-6328613 192 18263365949062997868
-6371009 1 18339346548785160429
-7064713 232 18340758278164262961
-7097593 13 18115570669382193874
-7164475 11 17907857654080874054
-9981440 41 18337953506080854459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-479.69
-8.49
-5.27
-1.05
-6.95
-3.04
-0.06
--4.69
-2.19
--0.73
--1.01
--1.08
--0.34
--0.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1039.44
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207130.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207130.sdf
deleted file mode 100644
index 30c48195cc46fbfd3b4cd2d98bf578564a847b16..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207130.sdf
+++ /dev/null
@@ -1,454 +0,0 @@
-11620055
-  -OEChem-10052120443D
-
- 62 65  0     1  0  0  0  0  0999 V2000
-   -5.4046   -4.4832   -1.2702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5126   -2.2955   -1.8776 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3124   -0.6516   -2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0934    3.8607    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1314   -0.2059    0.2673 N   0  0  2  0  0  0  0  0  0  0  0  0
-    5.7683   -2.1563    1.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3691   -1.8677   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6498    3.9717    0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9191   -0.0931   -0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9588    1.9667    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3721   -0.9363    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5728   -0.1075    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3392   -2.2905    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8798   -0.9074    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6935   -3.0070    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4185   -1.1310   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1161    1.0527   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9752    0.0438    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0416   -2.8767    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8554    1.8321   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9051    3.1946    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3642    1.1721   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5508    1.8921   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2793    3.9035    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5212    3.2733    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8096    1.2978   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5629    4.4078   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8071    3.2807    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8462   -1.0601    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1313   -2.1644   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4919   -0.9247    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0531   -3.1236   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4134   -1.8838    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6939   -2.9833    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4775    0.2262    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7460    0.7891   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5671   -2.9612    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1368   -2.2080    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1771   -1.1101   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6713   -0.2839    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9073   -3.3152   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6206   -3.9236    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9663    1.6835   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1550    0.9063   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9734    0.4356    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6640    0.7890    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9939   -0.8420    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3475   -3.1652    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8352   -2.2612    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9749   -3.7832    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6033   -2.1953   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2980   -2.0641   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3885    0.1058   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2270    4.9737    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5441    4.8566   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6680    3.6279   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8808    5.1870   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3505   -0.4009   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7126    3.8490    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2811   -0.0851    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9102   -1.7764    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4138   -3.7231    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 21  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 24  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11620055
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-128
-43
-133
-9
-109
-102
-105
-51
-95
-59
-25
-73
-115
-45
-19
-72
-124
-108
-47
-88
-122
-79
-40
-130
-106
-125
-94
-70
-35
-114
-53
-69
-123
-66
-99
-67
-101
-63
-117
-31
-90
-116
-83
-62
-134
-26
-52
-84
-78
-112
-61
-41
-54
-56
-74
-4
-50
-132
-10
-135
-82
-5
-23
-16
-7
-42
-96
-127
-58
-120
-103
-38
-75
-92
-28
-65
-113
-119
-15
-71
-20
-13
-12
-93
-64
-118
-37
-3
-121
-131
-111
-8
-89
-97
-60
-81
-129
-100
-77
-136
-30
-57
-14
-48
-46
-49
-22
-11
-39
-110
-29
-33
-86
-36
-76
-104
-21
-91
-32
-6
-80
-18
-98
-34
-55
-126
-44
-85
-107
-17
-24
-27
-87
-1
-68
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.33
-14 0.27
-15 0.27
-16 0.57
-17 0.41
-18 0.27
-19 0.27
-2 -0.19
-20 -0.14
-21 0.08
-22 -0.15
-24 -0.15
-25 0.31
-26 0.41
-27 0.28
-28 0.47
-29 0.1
-3 -0.57
-30 0.19
-31 -0.15
-32 0.18
-33 -0.15
-34 -0.15
-4 -0.36
-5 -0.81
-51 0.37
-52 0.37
-53 0.15
-54 0.15
-58 0.4
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-62 0.15
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 28 cation
-3 9 10 26 cation
-6 20 21 22 23 24 25 rings
-6 29 30 31 32 33 34 rings
-6 6 11 12 13 14 15 rings
-6 8 10 23 25 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B14ED700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.9206
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.07
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 18267039412704609690
-10622 236 18187078430075354186
-10928967 22 18338530741132814711
-10940486 97 18263649472000734572
-11135609 99 18118685414447348090
-11135926 11 17903918103992412317
-11607047 403 18052525871284402376
-11963148 33 17978788231304074182
-12107183 9 18270417052965203713
-12166972 35 17675927603584235774
-12990986 174 18410573942259800539
-13690498 29 18336847332784644637
-13911987 19 17322969201217770605
-14114206 34 17530682096190842777
-14429380 30 18408322219771981226
-14844126 61 18337952277820161643
-14863182 85 17903923601297707445
-15320294 125 17681555827095982251
-15320467 1 17112694250735422627
-15538507 19 18337944697161913898
-15803439 3 17030748280861982237
-17492 89 18337106860420514961
-17686467 74 18409720743940643544
-19246450 95 18269292192546273523
-19301676 85 18120362169484196471
-19301679 30 18266468783892722571
-19315092 285 17486774349213133875
-19319366 153 17388831773007937129
-19841028 212 18052821644466450431
-20775438 99 17758666033647002219
-20775530 9 18271248317435220353
-21421861 104 18269006456123357525
-21458453 9 17916844886417271560
-21796203 349 18194150557463165970
-22956985 138 18335973260202033936
-23559900 14 18338504305598655897
-245318 6 9039410534641092455
-3383291 50 18269556032149927985
-3504750 166 17538546731477186978
-3737641 26 18194695980177407925
-4144715 1 17911236123491565672
-44880168 125 17417823815568019543
-4616759 239 17770760352825537690
-463206 1 18117280246305891114
-50009960 94 17970320738399060418
-5486654 36 18335140860842395841
-5951187 136 11027165341414500419
-6058803 2 18336001825238878461
-613672 6 18272087145774936167
-6431902 208 18334572438652714290
-6673363 416 18411989036703473940
-6700243 42 17914644712121040748
-70251023 43 18263080067106391817
-7970288 3 18337668715189502443
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.68
-15.02
-6.56
-1.48
-2.54
-3.92
--0.35
--20.82
-3
--3.29
--0.54
-0.23
--1.13
--2.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1408.162
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2071457.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2071457.sdf
deleted file mode 100644
index 7a5eef88653950e07e9f2ad92c098d080b21193e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2071457.sdf
+++ /dev/null
@@ -1,453 +0,0 @@
-66553589
-  -OEChem-10062121563D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-   -4.2897   -1.7947    2.4510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3309   -0.5931   -2.7778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9059   -4.5456    1.5063 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8644   -3.0156    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0580    2.4661    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9495    0.1195    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7172    1.1869    0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7307    0.8777   -0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1454    4.5706   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2080    4.7081   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5826   -1.2534   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6015   -1.3315   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2374   -1.7106    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2559   -2.7079   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9137   -3.0646    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6266    0.4164   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5219    1.7722    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8396    2.1934    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2935    2.5007    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0847    1.9020    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9622    0.1529    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.0937    2.6361    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2701    3.8255   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7959   -1.3193   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3550    2.0008    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0103    3.9547   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1065    0.7891   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9321   -2.2655    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5062   -1.7297   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7783   -3.6222    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3525   -3.0864   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4883   -4.0326   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7411   -1.9220   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3794   -0.5723   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1171   -1.1127   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4927   -1.7634    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9921   -0.9752    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0396   -2.7247   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5286   -3.4878   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1791   -3.8528    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4497   -3.3395    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8996   -0.3504   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2045    3.1891    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2231    0.3142    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0457    0.8697    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1740    4.3568   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1266    0.5821   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8441    1.1345   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9754    0.1250   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4392    1.6960   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1268   -3.4230   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3686   -5.0889   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0696    4.2254   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1162    5.6697   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 53  1  0  0  0  0
- 10 54  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 42  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 27  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 46  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-66553589
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-112
-121
-8
-66
-69
-118
-127
-120
-119
-104
-19
-46
-70
-144
-155
-122
-151
-129
-84
-47
-76
-22
-59
-149
-89
-68
-17
-107
-154
-153
-126
-98
-115
-34
-152
-81
-27
-142
-150
-10
-60
-64
-116
-42
-109
-30
-43
-36
-16
-140
-51
-105
-113
-7
-5
-82
-103
-23
-32
-148
-138
-37
-44
-21
-156
-146
-40
-100
-123
-50
-15
-87
-74
-11
-52
-4
-78
-25
-106
-39
-61
-38
-101
-9
-141
-88
-48
-12
-73
-131
-20
-18
-130
-41
-94
-80
-31
-63
-79
-14
-108
-83
-53
-125
-110
-124
-62
-86
-136
-28
-96
-24
-3
-49
-102
-135
-139
-33
-145
-133
-57
-114
-45
-128
-85
-35
-91
-55
-2
-72
-67
-26
-65
-56
-54
-134
-132
-95
-13
-77
-137
-6
-75
-147
-71
-143
-111
-97
-92
-58
-29
-90
-117
-99
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.9
-11 0.26
-14 0.28
-15 0.28
-16 -0.3
-17 -0.05
-18 0.14
-19 0.05
-2 -0.18
-20 -0.15
-21 0.44
-22 0.09
-23 0.16
-24 -0.14
-25 0.54
-26 0.41
-28 0.18
-29 0.18
-3 -0.19
-30 0.19
-31 -0.15
-32 -0.15
-4 -0.56
-42 0.15
-43 0.15
-45 0.15
-46 0.15
-47 0.37
-5 -0.57
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-6 0.31
-7 -0.71
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 cation
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-5 6 7 16 17 18 rings
-6 24 28 29 30 31 32 rings
-6 4 11 12 13 14 15 rings
-6 9 19 20 22 23 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-03F786F500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.3151
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18192692489044012907
-10290309 65 17185881593107624460
-10319688 45 18266740191092194088
-10391435 84 18411127036086171586
-10462674 125 15835309000927102190
-10622 236 17700113681114319255
-10928967 22 17696200574959669583
-11211813 140 17972012783425556498
-11227688 84 18118146846732758560
-11455722 242 18411144603093925510
-117089 54 18265625453235875698
-11963148 33 18337666525504540026
-12107183 9 18269294503064358233
-12174731 88 18338511928875248202
-12422481 6 17489312962431646182
-12559416 138 18057596775672297854
-12655387 17 18339380638536882511
-13690498 29 18265064552688093404
-14117953 113 18269829814428774693
-14444916 359 17549558309499753424
-15320291 9 18126278886013454294
-15320294 125 17682678411863260602
-15320467 1 18338515210256876194
-15684393 108 17531830007652278066
-15728490 83 18336834173036907371
-15803439 3 17175712287155654021
-16628084 112 17975403617366370071
-17492 89 18267305515755835051
-18603816 31 17825948122910951882
-19301676 85 18410565189802793135
-19311894 1 18409163316440127443
-19315092 285 16197594766395612471
-20580484 66 18118960301324639578
-20775530 9 18341617057165053312
-21315759 227 18045207499829103363
-21585480 29 17772447209837117730
-21599406 157 17530966912710288166
-23379529 103 18411422838340766304
-3044373 233 17899992817184632843
-3146122 67 18410298046915774970
-3991529 202 17974877230877028483
-404807 14 18266452291150513727
-437795 163 18408045122606134950
-437795 96 17985551048534030662
-463206 1 18410011018028976633
-50080093 196 17189244436737203678
-508706 21 18199192793476934838
-56633871 153 18342748450635741443
-613672 6 18266157586861459136
-6431902 208 18267860760580086350
-6636798 310 16701730652925532455
-7970288 3 18266741466064004210
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-618.37
-15.08
-7.05
-1.68
-21.14
-2.24
--0.23
--18.83
-0.24
--2.12
-0.28
--2.03
--1.49
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1321.379
-
-> <PUBCHEM_SHAPE_VOLUME>
-345.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207235.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207235.sdf
deleted file mode 100644
index df3019ac73417fef52dbf1f3cad7afc36ac2c3f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207235.sdf
+++ /dev/null
@@ -1,489 +0,0 @@
-44410869
-  -OEChem-10062121563D
-
- 55 58  0     1  0  0  0  0  0999 V2000
-   -6.5776    2.7900   -1.4672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2003    1.1834   -2.1731 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6065    1.8271    0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5135    0.3202    1.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4408   -2.3610   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2233    0.8554   -0.7958 N   0  0  2  0  0  0  0  0  0  0  0  0
-    0.8088    1.8638    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8066   -3.7879    0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6012   -0.2927   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7556   -2.3935    0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4891    1.8981   -0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.8129    2.5024   -0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.5135    2.9937    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3573    1.5144   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3945    0.1181   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9613    1.2772    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5518   -0.9197   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1118   -2.1089   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1920   -0.6881   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3108    2.7440    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6063   -1.6533   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3112   -3.0637    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0524   -2.8581    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9715   -1.4839   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9300   -3.6057   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1170   -3.5052    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7084    0.4253    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4993    1.1628   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0159    0.4014    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5977    1.8764   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1143    1.1150    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9052    1.8526    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6727    2.3260   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3888    3.3165   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2019    3.9152   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5902    3.2054    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0372    2.0491   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1373    0.7908   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0303   -0.4105   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7778    0.7898   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2273    0.2506   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9134    2.1672    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6341    3.3815    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9882    3.3600    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3726    2.6538    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3533    1.5222    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7005   -4.0072    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3314   -0.0271   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4777   -4.4555   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8254   -3.6771    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0031   -3.6374   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7190   -4.2581    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4071   -0.1531    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3518    1.0993    2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7573    2.4045    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 24  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 47  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 53  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410869
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-200
-103
-118
-15
-33
-177
-22
-168
-201
-30
-74
-155
-28
-102
-119
-157
-31
-72
-191
-135
-129
-58
-110
-71
-194
-63
-29
-128
-26
-34
-163
-146
-123
-183
-98
-90
-125
-179
-46
-166
-141
-156
-66
-84
-95
-39
-153
-173
-42
-76
-16
-62
-105
-151
-178
-93
-91
-134
-38
-73
-79
-150
-9
-78
-133
-81
-195
-130
-197
-187
-189
-144
-97
-171
-60
-32
-185
-70
-186
-51
-100
-167
-19
-61
-55
-111
-41
-132
-140
-65
-107
-165
-196
-59
-162
-115
-158
-48
-87
-117
-67
-108
-149
-190
-52
-2
-21
-37
-169
-36
-64
-104
-139
-49
-181
-75
-99
-56
-138
-40
-50
-80
-35
-8
-11
-77
-164
-192
-142
-152
-54
-17
-113
-182
-126
-176
-4
-24
-47
-20
-127
-131
-198
-175
-89
-85
-45
-148
-57
-53
-5
-121
-180
-10
-124
-199
-161
-14
-109
-145
-96
-82
-27
-116
-13
-120
-154
-3
-23
-68
-143
-114
-136
-137
-12
-147
-122
-43
-83
-106
-94
-7
-101
-69
-174
-193
-44
-6
-172
-160
-170
-188
-25
-112
-86
-184
-159
-92
-18
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.33
-12 0.28
-14 0.27
-15 0.41
-16 0.57
-17 -0.14
-18 0.08
-19 -0.15
-2 -0.19
-20 0.28
-22 -0.15
-23 0.31
-24 0.41
-25 0.28
-26 0.47
-27 0.1
-28 0.19
-29 -0.15
-3 -0.56
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.57
-41 0.15
-45 0.37
-46 0.37
-47 0.15
-48 0.4
-5 -0.36
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 26 cation
-3 9 10 24 cation
-5 6 11 12 13 14 rings
-6 17 18 19 21 22 23 rings
-6 27 28 29 30 31 32 rings
-6 8 10 21 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A7F500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.3885
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18190202164142218093
-10319926 262 16660653908218869673
-105312 117 18336262435648657769
-10675989 125 18268150846850655585
-1100329 8 17981060621813182778
-11456790 92 17391924652341645001
-11578080 2 18264508297855443750
-12107183 9 18260817216658274080
-12403259 415 18188220806014314199
-12422481 6 18114165463868185248
-12788726 201 18049148162800177763
-12925494 130 18410574019901813786
-13140716 1 18334867099284570403
-13540713 4 18338817687660600806
-13726171 33 18050586323835443512
-13878862 14 18262787459458535605
-13965767 371 17822002112320875062
-14178342 30 17971201553849164462
-144659 39 17967527991069162513
-14466204 15 18268146646878749768
-14848178 96 18412827971573209329
-14932701 244 18057033838882762087
-15081414 286 17979925908096151719
-18608769 82 18198346350460611291
-21033648 144 18411699876990612335
-21033648 29 18040437655638178565
-21279426 13 18200047217549276636
-21859007 373 17605265186464076845
-22122407 14 17981625771159768537
-23559900 14 18341618062467560102
-469060 322 17829352498525805339
-474 4 18341609283574694043
-508706 21 18194974160465582439
-5104073 3 18261402143532607403
-513532 50 16056586656535595136
-5252454 2 18336559277996904103
-5265222 85 17833844038433524244
-7808743 9 18261962971523906901
-9981440 41 18267022932688579754
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.63
-14.04
-4.9
-1.63
-9.51
-3.39
-0.03
--16.28
-0.03
--3.18
-0.71
-0.65
--0.83
-2.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1321.859
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207246.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207246.sdf
deleted file mode 100644
index 94814414ab4d7caa5777e67419223d3e98741742..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207246.sdf
+++ /dev/null
@@ -1,463 +0,0 @@
-44410851
-  -OEChem-10062121563D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    6.3311    3.0758    1.1874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8147    1.7111    1.9189 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2355    1.2256   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7165   -2.0007    0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3561    1.1401   -0.3605 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.3344    3.0860    0.7290 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6428   -3.8100   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3940   -0.1197    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5976   -2.4127   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1362    2.3665   -0.0638 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4997    3.0160   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3810    1.9857   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6999    0.6237    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6552    2.1491   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8236   -0.5487    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4432   -0.3798    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3679   -1.8074    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3915   -1.4773    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5311   -2.8939    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1463   -2.7534    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7787   -1.3762    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1873   -3.3239    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9716   -3.5824   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5837    0.4518   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2822    1.3726    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0668    0.0970   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4639    1.9385    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2484    0.6629   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9469    1.5838   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7983    2.8849    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2095    4.0650   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0660    2.8819   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9893    1.5388   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5385    2.3892   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4725    0.3049    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1334    1.3940    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0337    0.6118    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8611    3.8489    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3431    3.0424    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9068   -3.8959   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0134    0.3681    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2800   -3.2930    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8440   -4.0260    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9428   -3.6573   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6018   -4.4375   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5341   -0.6068   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6229    0.3893   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8658    2.0172   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 40  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410851
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-108
-85
-76
-106
-191
-132
-135
-75
-183
-161
-148
-157
-109
-192
-188
-81
-110
-59
-58
-71
-19
-34
-31
-15
-142
-94
-118
-105
-166
-167
-64
-9
-182
-74
-11
-24
-91
-16
-150
-39
-128
-57
-18
-176
-60
-99
-87
-83
-160
-29
-186
-40
-200
-121
-169
-113
-10
-156
-190
-122
-124
-168
-134
-127
-163
-13
-102
-140
-67
-79
-25
-89
-114
-43
-172
-126
-154
-35
-184
-149
-86
-171
-181
-51
-144
-70
-133
-196
-23
-93
-77
-44
-155
-32
-165
-21
-173
-138
-26
-66
-68
-117
-56
-92
-185
-123
-88
-1
-33
-73
-194
-129
-6
-42
-20
-199
-193
-139
-61
-115
-50
-12
-164
-146
-159
-7
-103
-63
-143
-197
-82
-52
-180
-46
-189
-116
-14
-178
-36
-27
-175
-84
-47
-5
-198
-130
-153
-95
-158
-119
-100
-37
-8
-136
-90
-41
-101
-120
-80
-62
-187
-30
-22
-28
-54
-104
-179
-2
-177
-152
-137
-4
-147
-170
-78
-98
-112
-49
-131
-48
-162
-53
-96
-125
-55
-97
-195
-69
-174
-145
-72
-38
-45
-111
-151
-65
-141
-107
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.26
-12 0.21
-13 0.41
-14 0.58
-15 -0.14
-16 -0.15
-17 0.08
-19 -0.15
-2 -0.19
-20 0.31
-21 0.41
-22 0.28
-23 0.47
-24 0.1
-25 0.19
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.57
-37 0.15
-38 0.37
-39 0.37
-4 -0.36
-40 0.15
-41 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.69
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 23 cation
-3 8 9 21 cation
-4 5 10 11 12 rings
-6 15 16 17 18 19 20 rings
-6 24 25 26 27 28 29 rings
-6 7 9 18 20 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A7E300000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.6382
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410575063199785939
-10498660 4 18413112775249905408
-10615611 76 17169285917043222812
-10670039 82 18261682579474794404
-11578080 2 18340776961799202931
-12107183 9 18189037717516116258
-12390115 104 18340780294472083459
-12403259 415 18270970136787934272
-12422481 6 17604137139595636852
-12730499 353 18338806610733371473
-13140716 1 18335696083833478354
-13617811 41 18119530092062872703
-14294032 229 18339653350804265963
-14468879 13 18187374194349684545
-15575132 122 18262806288183483047
-17980427 23 17458633362063447575
-21033648 29 18270675484973444264
-21279426 13 18272102578420826262
-21521721 280 18267591213656140985
-21859007 373 18410288108936101300
-22393880 68 18341339928938099454
-23559900 14 18198055872652719202
-2747138 104 18044953504138062363
-283562 15 18338514269970184027
-2838139 119 18336256838884161284
-469060 322 18190478236203272211
-508706 21 18339357595082200132
-5104073 3 18186798076069154178
-5252454 2 18410291376314235753
-6327066 14 18334856121200150780
-7808743 9 18334575745740101936
-9981440 41 18261677068557766650
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.76
-15.08
-5.03
-1.19
-4.23
-2.35
-0.12
--17.46
-0.32
--3.72
-0.03
-1.37
--0.79
-1.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1203.306
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207253.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207253.sdf
deleted file mode 100644
index 08e4429b21a59dee1998e6b5da58d6bbb6b0f142..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207253.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-23647212
-  -OEChem-10062121563D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    5.4402   -0.6155   -0.1870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1787   -1.7274    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4507    2.9235   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4881   -0.5728    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4636    0.8226    0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7982    2.1042    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1279    0.5970    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5459    1.7891   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9313   -0.5935    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6317    0.5968   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8825    1.8844   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6217    2.6879   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6684   -1.7703    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0210    0.5876   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5227   -2.3549   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5173   -0.1062    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5831    4.1215   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0565   -1.7697    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2869   -3.6354   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7283   -0.5977   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6764   -4.3711   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1818   -2.7008    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5535    1.4960   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6150   -2.6181   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1197   -1.7024   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2119   -0.7343    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3956    0.4652    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7833   -0.6841   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1595    4.2694   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5819    4.5708   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9644    4.6679    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6770   -4.2881    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1853   -3.3997    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6040   -2.6963    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3190   -3.7497   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7907   -4.6507   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2244   -5.2863   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647212
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.18
-10 0.09
-11 0.57
-12 0.11
-13 -0.15
-14 -0.15
-15 0.28
-16 0.26
-17 0.18
-18 -0.15
-2 -0.26
-20 0.18
-22 0.15
-23 0.15
-3 -0.57
-34 0.15
-4 -0.2
-5 0.31
-6 -0.71
-7 -0.07
-8 -0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 21 hydrophobe
-1 3 acceptor
-1 6 acceptor
-5 5 6 7 8 12 rings
-6 4 7 8 9 10 11 rings
-6 9 10 13 14 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0168D3EC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.3961
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.566
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18193840577021061402
-10693767 8 17337040751113879150
-10967382 1 18263933300487251528
-1100329 8 18337675325254057315
-11578080 2 17487893625863622931
-12173636 292 18193834830143381268
-12553582 1 18120945167738560330
-12788726 201 18335410262212733787
-13140716 1 18264497358637018696
-138480 1 16321183789977470375
-14178342 30 18337371808774436618
-14508225 48 18196643210437064711
-14790565 3 18050857619591793864
-15042514 8 18410018744923282955
-15196674 1 18046349635086877760
-16087824 20 18410011019210352157
-16945 1 18408884044464829416
-17539 30 18341038692326236430
-19591789 44 18121783828790685602
-20028762 73 18201154348596982079
-20510252 161 18197780990392415568
-20775438 99 17550617461815111583
-21267235 1 18262814977276973226
-21452121 199 18049703411523179458
-2334 1 17904209474294048528
-23402539 116 18340480071657235620
-23419403 2 16821023399536112780
-23557571 272 18272658909608000670
-23559900 14 18269556028097469070
-238 59 16164367120971757357
-257057 1 18195522820877946595
-2748010 2 18048041770022233528
-3091708 16 9202810619765169427
-34934 24 18261109621983945882
-350125 39 18264215724778802897
-352729 6 17759521067066395568
-5104073 3 18046065961234728904
-6443956 14 17904757026995500671
-7471813 234 17910381015933945662
-81228 2 18267292304579000787
-9709674 26 18341336578942567262
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.36
-6.59
-5.12
-0.83
-7.55
-1.17
-0.09
-2.73
-0.19
--6.07
-1.89
--0.32
-0.39
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-874.316
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207400.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207400.sdf
deleted file mode 100644
index 21eb82a2be9f0b802b61682718195dbf1e875d32..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207400.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-23647201
-  -OEChem-10062121563D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    5.2646    2.0344    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4972    2.4865   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0073    1.3582   -1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9898    1.3365    1.0950 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8655   -3.1314   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0746    2.3034   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6614   -1.7586   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7542   -1.9130   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8309   -1.0990   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5793   -1.2317   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8913    0.1023   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7702   -0.8587   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5507    0.5503   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2956    0.1299   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1503    1.1014   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0907   -1.3288    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6289    1.4399   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1812    1.3070   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9743   -3.3404    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1617   -0.4320    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9318    0.9439    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3053   -2.3944    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4599    2.5139   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5137   -3.7635    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0489   -3.5437    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5399   -3.7615   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1761   -0.8238    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9598   -3.3179   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647201
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-10 -0.07
-11 -0.09
-12 0.1
-13 0.09
-14 0.11
-15 0.57
-16 -0.15
-17 -0.15
-18 1.2
-19 0.26
-2 -0.34
-20 -0.15
-21 0.18
-22 0.15
-23 0.15
-27 0.15
-28 0.4
-3 -0.34
-4 -0.34
-5 -0.38
-6 -0.57
-7 -0.2
-8 0.31
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 5 anion
-1 6 acceptor
-1 9 acceptor
-5 8 9 10 11 14 rings
-6 12 13 16 17 20 21 rings
-6 7 10 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0168D3E100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.7458
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.566
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198322140067600648
-10411042 1 17185596261709477670
-10493431 412 18412553106461600689
-10498660 4 18410295826412057420
-10608611 8 18340767134787383280
-10616163 171 18339364192315445230
-10863032 1 18412825802551278410
-10967382 1 18338798888461307334
-1100329 8 16898211933425678232
-11132069 177 18408598158804515168
-11471102 20 18338511928906344372
-12173636 292 18410290293971921524
-12390115 104 18198361700278172696
-12403814 3 17603580837623965741
-12500047 106 18411131467864946112
-13140716 1 18409730647212393090
-13380535 76 18340202994774755551
-138480 1 17329992391473592239
-14178342 30 18265601247226580066
-14790565 3 18268721506159960561
-15196674 1 18410855486515176518
-15309172 13 18337958870468373049
-15442244 35 18409163295165380450
-15536298 74 18342177756898184484
-16087824 20 18339641257342418623
-16945 1 18266741281427857126
-18186145 218 18341337708249771772
-19591789 44 18266180526207946858
-20510252 161 18270686496852385498
-20739085 24 17904511522396534057
-21267235 1 18337681926693001322
-21501502 16 18410006663206464442
-2334 1 18338797943610862630
-23402539 116 18125997411057323110
-23557571 272 18200043966021702014
-23559900 14 18343867693802120198
-238 59 17539929959278824229
-2748010 2 18411705425777414094
-3091708 16 9195220682467213011
-335352 9 18266458707414363742
-34934 24 18408034122250689712
-350125 39 18266464402361558921
-4214541 1 18410574024333930816
-5104073 3 18410008871299378626
-633830 44 17985833631574801693
-69090 78 18411415081719402989
-7364860 26 18124877863438811470
-9709674 26 18342461452199238942
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-385.54
-7.98
-3.18
-0.66
-5.19
-1.51
-0
--4.15
--0.01
--1.74
-0
--0.25
--0.13
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-852.59
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207445.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207445.sdf
deleted file mode 100644
index cd9487a5cd16a555e870cef5cd770572ef4081e8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207445.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-11691173
-  -OEChem-10062121563D
-
- 57 59  0     1  0  0  0  0  0999 V2000
-    6.7354   -1.3618   -2.2953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.3763    0.1161   -1.3048 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9852   -3.2851    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6099    2.8146    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4499    0.8100   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6411   -0.4900   -0.9316 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.1147    0.7204   -2.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0826    3.5478    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8026   -0.5045    0.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6043    1.7031    0.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0264   -0.9482   -1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3296   -0.0202    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3925   -1.8533    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1628    0.9313    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7249   -1.5614   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7933   -2.4574    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9337    0.2724   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1274    0.4331    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3570    2.3006    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2241    1.3126    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0409    2.6976    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2611    3.1687    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5389    0.8799    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3074    3.0046    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2836   -3.8616    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9001   -1.3037    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7167    4.2298   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6789   -0.9710   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2115   -2.4328    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7692   -1.7670   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3019   -3.2288    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0807   -2.8960   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1833   -1.5177   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1647    0.5188    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1134   -0.8474    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6843   -2.6866    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3439   -1.3237    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6674   -2.3796   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7135   -1.1739   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0177   -1.9885   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5549   -1.6703    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8971   -3.0597   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2628   -0.6390    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3602    4.2451    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6975    1.5281   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6732    0.2764   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1764   -0.9548    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1424    3.6947    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0497   -3.0814    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4339   -4.4880    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3732   -4.4891    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3706    4.7532    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2216    4.5845   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7815    4.4613   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6139   -2.7035    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5446   -4.1077    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9274   -3.5257   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 23  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 23  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 44  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11691173
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-64
-134
-66
-96
-94
-103
-41
-125
-110
-20
-8
-18
-26
-63
-176
-28
-122
-109
-19
-72
-129
-101
-39
-135
-177
-21
-136
-128
-48
-35
-6
-120
-43
-83
-127
-150
-145
-25
-85
-22
-55
-157
-163
-32
-149
-113
-36
-30
-45
-170
-65
-165
-138
-53
-124
-142
-52
-58
-164
-92
-73
-14
-33
-79
-130
-23
-107
-24
-29
-27
-99
-62
-59
-132
-146
-159
-169
-16
-114
-108
-17
-5
-15
-105
-126
-175
-71
-158
-84
-90
-67
-106
-4
-9
-139
-11
-13
-156
-155
-119
-40
-88
-154
-34
-166
-86
-100
-174
-95
-91
-31
-77
-61
-75
-118
-104
-12
-89
-123
-98
-74
-42
-80
-60
-168
-44
-160
-121
-147
-78
-111
-70
-50
-10
-93
-162
-151
-115
-140
-117
-144
-153
-2
-97
-1
-141
-131
-87
-116
-152
-82
-49
-76
-112
-102
-51
-172
-57
-137
-54
-46
-38
-143
-171
-37
-81
-7
-173
-56
-161
-148
-47
-68
-167
-69
-133
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.33
-12 0.41
-14 -0.14
-15 0.27
-16 0.28
-17 0.57
-18 -0.15
-19 0.08
-2 -0.19
-21 0.31
-22 -0.15
-23 0.41
-24 0.47
-25 0.28
-26 0.1
-27 0.28
-28 0.19
-29 -0.15
-3 -0.56
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.36
-43 0.15
-44 0.15
-45 0.37
-46 0.37
-47 0.4
-48 0.15
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 24 cation
-3 9 10 23 cation
-6 14 18 19 20 21 22 rings
-6 26 28 29 30 31 32 rings
-6 8 10 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B264A500000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.3014
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18412260610515107576
-10622 236 17414684826098521879
-11135926 11 18125986407562302100
-117089 54 18410018749318944875
-11991303 11 17896879847149207669
-12107183 9 18271534096296236017
-12422481 6 17132112424871082357
-13009979 54 17989215840757757305
-13540713 4 18341597214427299752
-13690498 29 18340774758370216900
-13785724 45 18340216301200402675
-14251764 30 18408325514412680851
-14866123 147 18197495130702469017
-15064986 96 17917444137761728935
-15250474 111 18044089052034015314
-17492 89 18410568509157995241
-17686467 74 18341884153604068330
-17909252 39 18412825789819279970
-19301679 30 18339924921860367753
-20775530 9 18202275910111926362
-21682296 61 18341895238482343543
-21703447 108 18341600547648696368
-22033318 11 17985016854045162611
-23559900 14 18340193154962690417
-2748736 6 9079118830248372283
-439807 62 18260268555671467987
-44062 13 18268990878245189844
-46194498 28 17678449985999835885
-5104073 3 18131634495529960377
-6201320 77 15767833913950969750
-6697151 62 18200290183295868741
-70251023 43 18337394936603626472
-7970288 3 18410853244121216618
-8863177 126 18263646324058744755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.63
-17.32
-5.3
-1.47
-3.23
-1.66
-0.74
--22.08
-2.89
-2.74
--1.86
--0.35
--0.77
-2.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1295.341
-
-> <PUBCHEM_SHAPE_VOLUME>
-342.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207544.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207544.sdf
deleted file mode 100644
index b942f09fc4ffbfe5ad3de825fb104b69f29bf168..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207544.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-23647573
-  -OEChem-10062121563D
-
- 54 58  0     1  0  0  0  0  0999 V2000
-   -2.7678   -1.6464    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4584    2.1624   -1.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6405   -1.2057    2.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6118   -3.2277   -1.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0805    1.8279    0.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3887    0.6942    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0158   -0.6749    0.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7685    1.3723    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5004    2.0168    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0130   -1.7100    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3304    2.5037   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3331    1.4785   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4780    2.2334    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1845    3.1991   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3261    2.9276    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1836    3.4020   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6481   -1.9613    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7080   -1.7246    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9812   -1.1200    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4230   -1.3822    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5984    0.6705    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3656    0.0723   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4456    0.0507    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8207   -1.7290    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6890   -2.8703   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5617   -2.6441   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0485   -1.1486    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0121    1.8653   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6628    0.6746    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2436    2.3928   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6562   -3.0706   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5755   -3.4287   -2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6480    0.5878    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1653    1.3657    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8161   -0.5586    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8695   -1.4902   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4176   -2.7274    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2782    1.1337   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6171    2.3853   -2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5701    1.8709    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1237   -2.0775    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3541   -0.5569    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0722    3.5681   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4671    3.0955    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7206    3.9365   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3611   -0.6694    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7055    0.5435   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5346   -2.6580    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5961   -3.3889   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6919   -1.6373    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3929    2.3783   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3618    0.2501    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5990    3.3174   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3915   -3.7457   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 41  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 25  2  0  0  0  0
-  4 26  1  0  0  0  0
-  5 29  2  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 22  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  3  0  0  0  0
- 32 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647573
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-96
-21
-27
-83
-54
-30
-65
-19
-89
-95
-42
-43
-41
-32
-34
-72
-10
-71
-36
-100
-105
-60
-56
-14
-101
-74
-92
-47
-57
-103
-93
-99
-22
-29
-24
-58
-44
-90
-26
-82
-79
-31
-64
-73
-28
-18
-59
-84
-46
-102
-5
-75
-8
-20
-66
-98
-67
-40
-17
-37
-94
-6
-87
-16
-97
-13
-23
-52
-39
-51
-85
-91
-7
-25
-69
-49
-9
-68
-33
-81
-61
-45
-86
-12
-4
-48
-80
-78
-63
-50
-11
-3
-62
-70
-88
-104
-77
-76
-53
-55
-38
-2
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-10 0.28
-11 -0.15
-12 -0.3
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-2 0.03
-20 -0.15
-22 -0.15
-24 -0.15
-25 0.16
-26 0.38
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.99
-30 0.16
-31 -0.07
-32 -0.18
-38 0.15
-39 0.27
-4 -0.62
-40 0.15
-41 0.36
-42 0.36
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.18
-6 0.18
-7 0.27
-8 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 32 hydrophobe
-1 4 acceptor
-1 5 acceptor
-5 2 8 9 11 12 rings
-6 19 21 22 23 24 27 rings
-6 4 17 18 20 25 26 rings
-6 5 21 23 28 29 30 rings
-6 9 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0168D55500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.4974
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.09
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17916874641602577006
-10675989 125 16963486679240938613
-10871710 139 18119250816547026844
-11513181 2 17988653951977691327
-12128747 34 17823980035541299594
-12422481 6 18334873709681818521
-13402501 40 18408602557009288505
-14068700 675 17485912336529399503
-14840074 17 18265062494744617705
-14950920 106 17385707098379814634
-15297060 5 18060147574028714600
-15961568 22 18335708272797027469
-17492 54 18192121920340380237
-19309040 13 17632024022593175121
-19315092 285 16154525688664643555
-20715895 44 17754441366670887653
-20764821 26 18343587308876769238
-22182313 1 18268437845181617479
-23559900 14 18052544274443564726
-24771293 8 18412271632318203609
-25019877 29 17416698027694466335
-469060 322 17386558201994692924
-474144 1 17460614733699154708
-5081480 168 17557722265124524750
-508706 21 17904203628859045325
-6036956 94 18187362147131125661
-6287921 2 17985271763667997053
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-632.75
-11.47
-4.88
-1.85
-4.31
-0.26
-0.49
--4.13
--4.7
-0
-2.68
--0.35
-0.79
-2.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1411.988
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207674.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207674.sdf
deleted file mode 100644
index 10152309c55971fc6e580f4c1ccb8dcf922623a2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207674.sdf
+++ /dev/null
@@ -1,408 +0,0 @@
-44410720
-  -OEChem-10062121563D
-
- 52 55  0     1  0  0  0  0  0999 V2000
-    6.6540   -2.8573   -1.4960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1349   -1.4400   -2.1092 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9258   -3.5086    1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4406    2.0412   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7291   -0.0126   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0702   -1.1589    0.1360 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.6989   -1.1589   -2.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8982    3.8006    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6831    0.2114   -0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8649    2.4415    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2794   -1.9006   -0.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1230   -2.0697    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4077   -0.5213   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8853   -2.6368    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7922   -2.7700    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5354    0.6289   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2960   -0.9234   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1545    0.4645   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0912    1.8531   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6692    1.5318   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1198    2.7730    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2654    2.9098    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0563    1.4335   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2282    3.5790    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9237    3.3281    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8711   -0.4006    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5857   -1.2291   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3371   -0.1778    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7662   -1.8348   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5174   -0.7838    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2321   -1.6121    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0159   -2.6377   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2566   -1.5225    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7608   -2.8279    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1277   -0.1044   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8358   -1.2498   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2681   -1.9498    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7327   -3.2509    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0948   -3.4786    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0994   -2.0582    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2625   -0.5014   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6504    3.8844    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3299   -1.9206   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3891   -0.5634   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3150   -0.1911   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8498    4.4106    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0153    3.2978    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5766    4.1094   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6937    3.5539    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7919    0.4516    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8785   -0.6131    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1500   -2.0777    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 43  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 23  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 23  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 42  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410720
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-66
-99
-109
-90
-38
-19
-107
-75
-100
-6
-94
-59
-81
-87
-76
-77
-44
-79
-69
-92
-49
-114
-37
-93
-65
-84
-101
-39
-43
-57
-68
-73
-54
-95
-14
-18
-10
-53
-29
-111
-63
-36
-22
-71
-83
-28
-40
-32
-85
-33
-7
-102
-103
-47
-88
-27
-16
-86
-60
-115
-50
-118
-21
-110
-3
-45
-41
-23
-62
-78
-116
-17
-51
-46
-89
-61
-9
-91
-35
-42
-82
-20
-30
-70
-119
-105
-104
-67
-48
-2
-117
-106
-8
-12
-15
-56
-112
-108
-4
-96
-26
-11
-52
-34
-113
-74
-80
-13
-5
-58
-72
-98
-24
-25
-97
-64
-31
-55
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.33
-12 0.27
-13 0.41
-14 0.28
-15 0.28
-16 -0.14
-17 0.57
-18 -0.15
-19 0.08
-2 -0.19
-21 0.31
-22 -0.15
-23 0.41
-24 0.47
-25 0.28
-26 0.1
-27 0.19
-28 -0.15
-29 0.18
-3 -0.56
-30 -0.15
-31 -0.15
-4 -0.36
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-45 0.4
-46 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 24 cation
-3 9 10 23 cation
-6 16 18 19 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 3 6 11 12 14 15 rings
-6 8 10 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A76000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.7628
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410854377808031108
-11135926 11 18051399966813794028
-117089 54 18340780239081627286
-11796584 16 17749936881883894187
-12107183 9 18271820003657993033
-12422481 6 17704077291345322071
-12760667 363 18411416211464717487
-13140716 1 18413386527480285584
-1361 87 18187375366966277842
-13782708 43 17970346130357301771
-14866123 147 18336549318310603689
-15042514 8 18341049610170331149
-15351339 4 18042957684533493739
-15361156 5 18338238266311673735
-15392192 29 18267885929125546142
-15927050 60 17907573632636663997
-17138139 8 17749107790709988346
-17492 89 18340768238187958924
-17627616 140 17827352185942320259
-17686467 74 18410285888780556312
-17909252 39 18267031724976965760
-17980427 23 12391215141411000576
-19315092 285 16126100126674710023
-19611394 137 18411691103110846656
-20403669 9 18411135840241997222
-20567600 70 18262230131944072706
-21033648 29 17345169169810139458
-21279426 13 18261662753921566981
-21703447 108 18338225085358105880
-23559900 14 18188766283619048493
-24893992 56 18334011715042459955
-25025965 108 17771601487643273366
-3004659 81 18040718078311043142
-3383291 50 18410287017545422915
-3421961 26 18268147733178382504
-4073 2 18339924802070917930
-437815 12 18411416219732892167
-50009960 94 17900231368648700754
-508706 21 18336552624771354526
-5104073 3 18343864441599819825
-5486654 36 18408325475288334000
-613672 6 18410848885045499914
-6371380 46 18334005074295241109
-6695519 79 17261043636720204529
-6823239 73 18262508295131778778
-9709674 26 18337669849234305101
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.05
-15.42
-4.77
-1.48
-10.59
-2.47
--0.01
--14.95
--1.96
--2.27
-1.33
-0.49
--1.31
-2.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1277.211
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207718.sdf
deleted file mode 100644
index 433919511d60026a6a7ac2a8b116fa96d6ebd513..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207718.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-11532676
-  -OEChem-10062121563D
-
- 56 59  0     1  0  0  0  0  0999 V2000
-    5.7766   -3.6999   -1.0601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4861   -1.9719   -1.7664 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2045   -1.0122    1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1501    3.1565   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6928   -3.7441   -0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4088   -0.8143    0.4256 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.5900   -0.6302   -0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4916    4.1961    0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5185    0.2081   -0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1541    2.4594   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5182   -1.7634    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1544   -3.1457    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4359   -2.4529   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8349   -1.1108    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6457    0.3608   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8242   -4.7960   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3283   -0.4314    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5592    1.3764   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8571    2.7272   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2301    0.9654   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8012    1.9136   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8258    3.6639   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5130    3.2806   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1499    1.5694   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7465    3.4966   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7586    3.7358    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6232   -0.5263    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0960   -1.6227   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2596   -0.1639    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1945   -2.3496   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3580   -0.8909    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8255   -1.9837    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6962   -3.4494    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0839   -3.3197    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4561   -2.3826   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1852   -2.2174   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5960    0.8391   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6981    0.0799   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1401   -5.0905   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7670   -4.5086   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9026   -5.6828   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3811   -1.2986    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0980    0.2842    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3582    0.0273    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2877   -0.6427   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4853   -0.1861   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0055   -0.0911   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0778    4.7175    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0009   -0.2683   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7195    2.6479   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7906    3.7659   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2353    4.3567   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5422    4.4781    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9072    0.6745    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8476   -0.6080    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6820   -2.5410    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 24  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11532676
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-73
-72
-65
-52
-74
-33
-49
-66
-5
-69
-67
-32
-45
-40
-42
-30
-43
-50
-48
-14
-57
-38
-63
-75
-51
-53
-62
-27
-12
-23
-37
-56
-21
-18
-39
-26
-34
-41
-64
-36
-19
-3
-55
-46
-16
-29
-4
-61
-59
-13
-11
-31
-28
-54
-15
-17
-25
-60
-70
-2
-47
-44
-71
-35
-6
-20
-68
-58
-22
-24
-9
-7
-8
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.26
-12 0.21
-13 0.21
-14 0.58
-15 0.41
-16 0.27
-17 0.27
-18 -0.14
-19 0.08
-2 -0.19
-20 -0.15
-22 -0.15
-23 0.31
-24 0.41
-25 0.28
-26 0.47
-27 0.1
-28 0.19
-29 -0.15
-3 -0.57
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.36
-45 0.37
-46 0.37
-47 0.15
-48 0.15
-49 0.4
-5 -0.69
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.75
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 26 cation
-3 9 10 24 cation
-4 5 11 12 13 rings
-6 18 19 20 21 22 23 rings
-6 27 28 29 30 31 32 rings
-6 8 10 21 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AFF98400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-130.7105
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18335995194251998026
-10940486 97 18189344472464914644
-11135926 11 18120651598307965740
-12107183 9 18341628009816669529
-12422481 6 18130797737016347531
-12608794 3 18269294412722215337
-13140716 1 18411135797261254024
-13690498 29 18261123937051979924
-14117953 113 18342178830434839375
-14705955 166 17417247620029811913
-14844126 61 18263357001859533010
-14866123 147 18266464209478602873
-15042514 8 18337674092314119709
-15250474 111 17911235345232813255
-15320294 125 17390781168601374082
-15320467 1 17330272767113242262
-15361156 5 18187374284406873082
-15927050 60 17692527811350208429
-16628084 112 18053095418608978551
-17492 89 18410290350006637718
-19315092 285 16914241065033855843
-19611394 137 18341038641946814986
-20775530 9 18186517722221032980
-21133410 52 17335884065366774446
-21133410 58 17906431579290542655
-229767 44 18342749477233132859
-23559900 14 18336817671646039417
-3383291 50 18267298734361183961
-3737641 26 18266188416010375621
-3882209 13 17622406821728693614
-4073 2 18268984286098105754
-437795 96 18128256688409785622
-44062 13 18261674749158803332
-463206 1 18261675960255860898
-5080951 261 17898543437995047278
-513202 73 18186812374737942801
-56633871 153 18341619234898498059
-613672 6 18338779149134779286
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.52
-13.13
-6.58
-1.31
-9.51
-0.65
-0.31
--13.24
-1.53
--2.38
--1.96
-0.13
--0.76
-1.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1322.652
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207815.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207815.sdf
deleted file mode 100644
index c175bd29e5f3cddc510de24b52241f5b0ecb97af..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207815.sdf
+++ /dev/null
@@ -1,456 +0,0 @@
-11526238
-  -OEChem-10062121563D
-
- 63 66  0     1  0  0  0  0  0999 V2000
-    7.4560   -3.1595   -0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.0584   -1.7832   -1.5156 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7090   -2.7695   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2578    0.0958    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4355    2.2649   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7188   -0.8727    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0047   -1.0205    0.1436 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.6811   -4.1671   -0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9214    3.9843   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5851    0.2019   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8319    2.5186    0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2052   -1.8091   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0020   -2.1637    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3992   -0.9014   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1460   -1.0271    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8451   -2.9340   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4796   -0.4188   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0062   -1.8956    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8680    0.2968    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5879    0.7458   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1026    2.0344   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7773    0.5387   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6264    1.6284   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2517    3.1130   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1184    2.9347   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9892    1.3054    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9997    1.4902   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8770    3.6168   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2342    3.7193    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7093   -0.3663    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4364   -1.3652   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0992    0.0712    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5534   -1.9267    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2162   -0.4903    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9433   -1.4893    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6412   -3.0523    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4715   -2.2608    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2151    0.0901   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1492   -1.3879   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3120   -1.3589    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6075   -1.7995    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2693   -0.0739   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9182   -1.1444   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2142   -1.2931    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5237   -2.5825    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4067   -2.4918    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4881    1.0432    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7200    0.6733   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4436   -4.9823   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7682   -4.3145    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1657   -0.4737   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6046    4.1374   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6547    2.0469    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0465    1.0918    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8796    1.7005    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9609    3.6129   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4464    4.2463   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7050    4.0211    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2552   -0.3357   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8756    4.5690    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5417    0.8376    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5180   -0.1521    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8111   -1.9180    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 49  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 27  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 24  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11526238
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-126
-42
-141
-137
-90
-20
-13
-132
-77
-38
-8
-33
-129
-130
-73
-83
-122
-100
-58
-25
-138
-140
-10
-32
-124
-23
-34
-78
-27
-11
-63
-114
-21
-17
-7
-41
-79
-117
-3
-85
-101
-91
-102
-9
-43
-120
-131
-144
-40
-22
-119
-66
-113
-97
-15
-81
-16
-128
-48
-107
-72
-14
-65
-6
-135
-30
-139
-133
-52
-89
-64
-99
-19
-44
-108
-60
-121
-98
-39
-93
-56
-5
-76
-74
-123
-86
-110
-112
-61
-116
-53
-57
-68
-45
-70
-54
-49
-105
-4
-35
-12
-118
-95
-47
-59
-55
-106
-103
-18
-62
-26
-115
-145
-28
-31
-142
-67
-29
-111
-127
-125
-143
-84
-36
-92
-37
-94
-96
-24
-80
-82
-109
-1
-71
-46
-88
-75
-134
-87
-50
-69
-104
-136
-51
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 -0.6
-11 -0.62
-12 0.26
-13 0.21
-14 0.21
-15 0.27
-16 0.58
-17 0.41
-18 0.27
-19 0.28
-2 -0.19
-20 -0.14
-21 0.08
-22 -0.15
-24 -0.15
-25 0.31
-26 0.28
-27 0.41
-28 0.28
-29 0.47
-3 -0.57
-30 0.1
-31 0.19
-32 -0.15
-33 0.18
-34 -0.15
-35 -0.15
-4 -0.56
-49 0.37
-5 -0.36
-50 0.37
-51 0.15
-52 0.15
-59 0.4
-6 -0.69
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.75
-8 -0.8
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-3 10 11 27 cation
-3 9 11 29 cation
-4 6 12 13 14 rings
-6 20 21 22 23 24 25 rings
-6 30 31 32 33 34 35 rings
-6 9 11 23 25 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AFE05E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-130.8915
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18047197628565757580
-10190108 129 17603873265337006529
-10622 236 17626647646561316599
-10721379 63 17604729888148521420
-11135609 12 18335692871641104632
-11135926 11 17974279126278035164
-11374522 58 17202500917672688742
-11374522 79 16805591535482312834
-11399510 152 17832997413968038227
-12107183 9 18412830204982349931
-12422481 6 18201725075871058615
-13690498 29 18187365398837118988
-13782708 43 17241610713998230795
-14117953 113 18271815592099306814
-14347424 109 18412828018454229920
-14675019 173 17603308155073532085
-14767858 380 9079117739689831643
-14790565 3 17039519553142449181
-15042514 8 18336262341043638284
-15131766 46 16269930515701433552
-15361156 5 18262805180620257342
-15475509 84 18130796671601409968
-15684393 108 17385731266636003142
-15776043 110 18334019354787188195
-16067689 68 16988552499147656519
-16120349 21 18339086986320098617
-20775530 9 18113886174897900988
-21403212 168 18412545384727619691
-21421861 104 18337669849419129340
-22889206 1 17557133219018976192
-23559900 14 18337375137110651940
-3383291 50 18410849928732855295
-44880168 125 18202273676708548262
-463206 1 18260824956000320730
-5104073 3 18197216069048661091
-513202 73 18113618980545557169
-56633871 153 18340767134471320463
-57527293 21 17774708841152489454
-6058803 2 17908986852912457933
-9849439 229 10015575087644339140
-9896288 288 18053384292959375401
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-667.39
-20.59
-4.93
-1.5
-7.45
-2.17
--0.18
--11.77
--10.81
--1.1
-1.53
--0.11
--0.81
--0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1428.01
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL207995.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL207995.sdf
deleted file mode 100644
index 22227a8656a20e24b1b0f7587ca068a97e73d262..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL207995.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-23646813
-  -OEChem-10062121563D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -3.9688   -3.1523    0.0841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7956    2.5904   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4880   -1.2719    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8894   -0.5448    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6929    0.7414   -0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6147    0.7720   -0.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2861   -0.9233    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2554    1.0700   -0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0919   -0.7799    0.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0268    0.3271   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0609    1.2577   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3203   -1.0323   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3883    0.8290   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6818   -0.5302   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6478   -1.4608   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4769   -0.0496   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9734    0.3824   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0833   -0.9316   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6981    3.3311    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9406    1.3613   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6006   -1.2146    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5680   -0.2356    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9584   -0.5355    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5697   -1.8047    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1892    1.5603   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5489    1.7442   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4500    1.7716   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3770   -1.6698   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4423    4.3646    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9135    2.9228    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6570    3.3258    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7030    2.4146   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8409   -2.2675    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 18  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 23  3  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 23  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23646813
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-7
-13
-26
-25
-16
-5
-22
-2
-8
-14
-6
-24
-15
-11
-3
-23
-12
-18
-4
-17
-10
-20
-9
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.12
-11 0.08
-12 -0.15
-13 -0.15
-14 0.09
-15 0.18
-16 0.69
-17 0.43
-18 0.42
-19 0.28
-2 -0.36
-20 0.16
-21 0.16
-22 0.38
-23 0.48
-24 0.15
-25 0.15
-26 0.37
-27 0.37
-28 0.06
-3 -0.57
-32 0.15
-33 0.15
-4 -0.57
-5 -0.55
-6 -0.55
-7 -0.62
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 8 acceptor
-1 9 acceptor
-6 10 11 12 13 14 15 rings
-6 7 8 17 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0168D25D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.4854
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.723
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18271513296112402264
-10299344 5 18187086152937891382
-10411042 1 18122343738904579231
-10595046 47 18407760352730066756
-11315181 36 18259705600995259325
-11524674 6 17060339647505924895
-12107183 9 17688304591065663346
-12166972 35 17967534596866436228
-12236239 1 17894630348546026941
-12760667 363 18341893013498853855
-13073987 5 18339641127643553842
-13167823 11 18408600362217683478
-13288520 33 18409448098831065567
-14251764 18 18334577941180260820
-14341114 176 18409169930346449453
-15042514 8 18337954627268044527
-15183329 4 18260828181599199138
-17844677 252 18411705391755480620
-18006028 8 18342173393586114141
-18927931 339 18411422830025301071
-19489759 90 18333731303819900920
-21033648 29 17203027609385310640
-21150785 3 14923946764768292578
-21236236 1 18341050735915609561
-21267235 1 18408046212288053452
-21304253 13 18201725072578924521
-21315763 28 18410009923777381256
-2297311 6 18413674612664242117
-23035841 295 18408604777196176467
-23402539 116 18336542815413885583
-23557571 272 18273501152067271605
-23559900 14 18265889340553169497
-23569943 247 16952520279303787778
-3004659 81 18187361047956022312
-335352 9 18409727383738458967
-34797466 226 17846225483880508092
-3545911 37 18408884040211793790
-4073 2 17968381255548560818
-4214541 1 18409728439425142356
-4325135 7 18407759239969748278
-5104073 3 18341887442831384592
-54446538 1 18408885135882323324
-59755656 215 18409729543078932239
-59755656 520 16805601503822442091
-67856867 119 18189338025391896972
-7495541 125 17845933047751261816
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.69
-18.69
-2.56
-0.66
-23.36
-0.86
-0.03
--5.93
-1.23
--3.76
-0.36
--0.27
-0.1
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.902
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL208048.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL208048.sdf
deleted file mode 100644
index 6b3c7e5ae5fd461caee98a827e340188d4365612..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL208048.sdf
+++ /dev/null
@@ -1,512 +0,0 @@
-44410949
-  -OEChem-10062121563D
-
- 56 58  0     1  0  0  0  0  0999 V2000
-   -6.4244    3.4668   -0.4289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7280    2.4160   -1.0255 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3773   -2.0348    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3026    1.0088   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4734    0.8757    0.1662 N   0  0  1  0  0  0  0  0  0  0  0  0
-    5.8586    3.2362   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8783   -3.6757   -0.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6267    0.0271   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8061   -2.2304   -0.8020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0058    1.6213   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5188    1.6216    0.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3582    0.5909    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5098   -0.5376    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9712    2.6628   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4245    0.6504   -2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0315    0.8219    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6494    1.8903   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1557   -0.3245    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0541   -1.7988    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6525   -1.3805   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1144   -2.6586   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2438   -2.8438   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0127   -1.2342   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1824   -3.4064   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8503   -3.3573    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9309    0.3987    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4643    1.6081   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6932   -0.4440    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7600    1.9748    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9888   -0.0771    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5223    1.1323    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8116    2.1324   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1408    2.5757    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7763    1.4550    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7206    0.1918    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9755    2.2677   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3000    3.2992    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8205    3.3477   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3873    0.3679   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0378   -0.2516   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4233    1.1337   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1735   -0.2380    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0133    1.1993    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3832    0.9060    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2653    0.6566    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6208   -3.8459   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3100    3.9597    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5824    3.5512   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0855    0.7964   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7924   -4.2298   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9207   -3.3629    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7546   -3.6299   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3792   -4.0872    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2960   -1.3844    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5813   -0.7315    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5331    1.4052    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 47  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410949
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-16
-144
-175
-210
-17
-203
-213
-97
-12
-186
-154
-75
-88
-147
-185
-217
-132
-134
-110
-26
-136
-89
-106
-14
-198
-224
-161
-131
-222
-73
-67
-9
-10
-105
-174
-130
-187
-214
-28
-91
-200
-8
-189
-173
-71
-49
-195
-183
-80
-169
-38
-102
-229
-48
-47
-160
-157
-117
-65
-221
-41
-100
-223
-228
-83
-13
-3
-148
-120
-155
-24
-191
-180
-140
-133
-170
-139
-121
-114
-190
-142
-150
-113
-63
-166
-101
-56
-122
-99
-60
-171
-50
-59
-42
-232
-19
-199
-62
-125
-179
-77
-7
-64
-220
-119
-93
-115
-53
-108
-109
-22
-4
-92
-204
-90
-205
-227
-25
-72
-178
-82
-193
-225
-219
-116
-230
-34
-66
-123
-172
-197
-118
-181
-159
-58
-212
-211
-233
-35
-162
-231
-167
-2
-146
-202
-177
-39
-149
-96
-55
-36
-20
-143
-45
-79
-61
-209
-21
-156
-128
-11
-52
-151
-46
-226
-184
-188
-201
-112
-94
-103
-27
-98
-194
-137
-164
-234
-215
-6
-163
-76
-127
-44
-84
-95
-141
-85
-206
-152
-138
-182
-57
-15
-68
-216
-145
-126
-207
-176
-196
-165
-74
-111
-192
-104
-168
-78
-107
-208
-23
-43
-218
-129
-70
-124
-158
-33
-54
-29
-69
-37
-18
-51
-87
-135
-1
-31
-81
-32
-86
-30
-5
-40
-153
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.27
-11 0.33
-12 0.41
-13 -0.14
-17 0.57
-18 -0.15
-19 0.08
-2 -0.19
-21 0.31
-22 -0.15
-23 0.41
-24 0.47
-25 0.28
-26 0.1
-27 0.19
-28 -0.15
-29 0.18
-3 -0.36
-30 -0.15
-31 -0.15
-4 -0.57
-45 0.15
-46 0.15
-47 0.37
-48 0.37
-49 0.4
-5 -0.81
-50 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 10 14 15 hydrophobe
-3 7 9 24 cation
-3 8 9 23 cation
-6 13 18 19 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 7 9 20 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84500000010
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.1796
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.992
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18411419531164045262
-10165383 225 18272096024015694577
-10816530 90 18339648833226761990
-12107183 9 18336815425978790298
-12390115 104 18202288047684652563
-12403259 118 18187082867240398129
-12422481 6 17968083201602311884
-12788726 201 17616545389527554222
-13540713 5 18268973406166015534
-14294032 229 18270121339734393955
-14790565 3 18340772537608360856
-14950920 106 17023465377768872601
-14955137 171 18121504544226684126
-21033648 144 18187358776140083797
-21302155 148 18409168822798761921
-21421861 104 18114729453209155850
-21756936 100 18271804678792778311
-23559900 14 18048318839317391091
-244849 19 17677919892620121498
-25147074 1 18341599460394527775
-3388396 114 17116066453034676429
-3411729 13 18335139778536926610
-3459 39 18271509979284761457
-350125 39 18266460914515662182
-4144715 1 18114476556818069763
-469060 322 17976554019962092195
-5104073 3 18188501168731788761
-513532 50 18130234770051551134
-5252454 2 18341603845692514185
-5265222 85 18120105124308196732
-6086070 43 17275098474967336634
-7808743 9 18339922726820738761
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.92
-15.81
-4.52
-1.28
-10
-1.84
-0.08
--15.83
-3.22
--0.66
--1.29
--0.59
--0.23
--0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1273.312
-
-> <PUBCHEM_SHAPE_VOLUME>
-333
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL208118.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL208118.sdf
deleted file mode 100644
index 4191fbb9e0ef97cd6a398df2dc380a75e13e978c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL208118.sdf
+++ /dev/null
@@ -1,638 +0,0 @@
-11531799
-  -OEChem-10062121563D
-
- 50 52  0     1  0  0  0  0  0999 V2000
-    6.4101   -3.1704    0.9871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7836   -2.0031    1.6724 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7034    1.7579   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8469   -1.2488    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6957   -0.8317   -0.8782 N   0  0  2  0  0  0  0  0  0  0  0  0
-    2.4411    0.0266    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6230    3.7381    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6031    2.3724    0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7446   -3.2558    1.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6398   -0.8884    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5422   -2.0212   -0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.7846    0.3348    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4011    0.2046    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3515    1.6023    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4138    1.3501    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1156   -0.7039   -2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6651   -1.9395   -1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1469    2.6357    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5343    2.7366    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1173   -2.1046    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8029    1.2897    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6928   -0.4303   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9559    3.5467    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3917    1.8763    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3533   -1.4560    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2878    0.1390   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5965   -1.9078    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5312   -0.3129   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1855   -1.3363   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0228   -1.7847   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0407   -0.9614    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9572   -2.9270   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0270   -0.7931    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8841   -0.5113   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5571   -1.6007   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4382    0.1505   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3143   -2.1340   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4331   -2.6916   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1664   -0.9645   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9958    3.7212   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0035   -0.5980    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1422   -3.9596    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0645   -3.4358    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5706    4.4386    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1371    1.0596    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4661    1.8399    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1587    2.8371    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7931    0.9278   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9884    0.1298   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1536   -1.6784   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 21  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11531799
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-218
-31
-190
-312
-339
-263
-123
-213
-216
-140
-262
-250
-324
-10
-331
-298
-239
-117
-278
-82
-242
-81
-125
-36
-311
-156
-18
-314
-199
-51
-291
-321
-266
-338
-328
-356
-115
-313
-244
-91
-210
-205
-220
-211
-301
-88
-246
-296
-225
-12
-235
-261
-282
-221
-169
-152
-286
-192
-72
-274
-357
-191
-306
-317
-343
-203
-126
-281
-217
-4
-330
-164
-253
-322
-243
-293
-39
-144
-227
-89
-353
-345
-196
-24
-134
-65
-183
-130
-163
-186
-78
-16
-95
-198
-264
-350
-208
-212
-270
-233
-255
-44
-231
-52
-194
-17
-346
-138
-22
-158
-348
-329
-42
-84
-54
-272
-146
-188
-226
-59
-289
-209
-342
-64
-333
-315
-142
-97
-257
-86
-258
-119
-141
-122
-68
-105
-300
-171
-248
-180
-11
-360
-251
-93
-62
-309
-287
-26
-29
-103
-145
-302
-28
-237
-241
-215
-325
-15
-127
-189
-5
-176
-292
-336
-280
-151
-214
-290
-173
-77
-181
-100
-111
-75
-67
-276
-327
-71
-162
-358
-195
-223
-23
-352
-219
-96
-335
-98
-172
-254
-307
-87
-58
-90
-110
-83
-249
-135
-14
-99
-150
-3
-303
-349
-232
-35
-285
-154
-132
-147
-202
-9
-139
-32
-288
-148
-200
-320
-168
-234
-344
-193
-269
-271
-136
-107
-354
-167
-37
-50
-161
-80
-351
-94
-20
-284
-295
-25
-182
-359
-323
-79
-38
-63
-40
-177
-341
-85
-318
-129
-137
-337
-102
-143
-252
-245
-277
-108
-133
-46
-124
-114
-101
-207
-304
-332
-185
-53
-104
-319
-308
-2
-8
-201
-184
-92
-165
-60
-33
-187
-76
-34
-43
-259
-273
-70
-41
-149
-267
-238
-224
-268
-179
-113
-153
-355
-61
-310
-121
-283
-240
-155
-294
-45
-229
-118
-74
-57
-109
-131
-48
-66
-166
-265
-55
-112
-30
-69
-297
-230
-128
-13
-299
-236
-49
-334
-275
-174
-159
-197
-260
-73
-204
-247
-116
-47
-157
-27
-175
-316
-1
-206
-228
-347
-21
-222
-326
-120
-106
-6
-160
-340
-305
-279
-256
-178
-170
-56
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.41
-11 0.33
-12 -0.14
-13 -0.15
-14 0.08
-16 0.27
-18 0.31
-19 -0.15
-2 -0.19
-20 0.57
-21 0.41
-22 0.1
-23 0.47
-24 0.28
-25 0.19
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.36
-33 0.15
-4 -0.57
-40 0.15
-41 0.4
-42 0.37
-43 0.37
-44 0.15
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-6 -0.6
-7 -0.62
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 9 donor
-3 6 8 21 cation
-3 7 8 23 cation
-6 12 13 14 15 18 19 rings
-6 22 25 26 27 28 29 rings
-6 7 8 15 18 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AFF61700000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.4768
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18412546548168456489
-11809386 21 18335979757901496394
-12107183 9 18271259244248876969
-12166972 35 17894636954717587574
-12236239 1 17824555063237687752
-12422481 6 17346891052258667271
-12553582 1 18337667517035330552
-12760667 363 18341611534159006903
-13009979 54 18059866059791163265
-13140716 1 18343019973725263249
-13533116 47 18197498626531216321
-13540713 4 18267846406800221129
-13540713 5 18272100443390102337
-13690498 29 18409453578545139316
-13955234 65 17982450696168113224
-14114206 34 17749385919184786945
-14347332 77 18412825789444928157
-14767858 380 18261689163902583716
-14866123 147 18339645530180126905
-15042514 8 18340491058574365073
-15537594 2 18263653883152907456
-15927050 60 17693099969433658254
-17492 89 18339921640468325961
-17686467 74 18412256226381055304
-19841028 212 18057313106331275999
-20775438 99 17906994524552804870
-20775530 9 18343015614269705872
-21703447 108 18270105954608002960
-22950370 63 18410017606904382536
-23522609 53 18122380992396129681
-23559900 14 18338788018184320657
-2838139 119 13118271599024285950
-312423 11 18340215197067221125
-329604 57 18334299773196889238
-335352 9 18340206281079378093
-4017518 198 15956361434531604882
-439807 62 18259707791481509579
-44062 13 18339923718926912565
-46194498 28 17313944272126262500
-463206 1 18335986372383565898
-5104073 3 18202565077132816016
-5486654 36 18411423903867169857
-6058803 2 17985840456847936921
-7970288 3 18410571769397602842
-8863177 126 18117847818056229123
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.76
-15.8
-4.24
-1.42
-7.38
-1.85
--0.48
--17.44
--0.73
--0.61
-1.07
--0.51
--0.94
--1.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1189.911
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL208286.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL208286.sdf
deleted file mode 100644
index bcf40914e1b6653bd1153a99223de6b61b9784da..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL208286.sdf
+++ /dev/null
@@ -1,434 +0,0 @@
-11373886
-  -OEChem-10062121563D
-
- 51 53  0     1  0  0  0  0  0999 V2000
-    5.6009   -3.4563    1.2016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1677   -1.8890    1.7974 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6903    2.8201   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2966   -4.3678   -1.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7802   -2.9900    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6644   -1.1050   -0.7147 N   0  0  1  0  0  0  0  0  0  0  0  0
-    2.1378    0.2413    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8764    4.1599   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9692   -2.3013    1.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6377    2.5321    0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0211    0.0590    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6714   -2.1455   -0.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9980    1.1443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6482    0.8198    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3755    2.4749   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2978   -3.3651   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3238    1.8341    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5400   -0.6824   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0448    3.1817   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7298   -2.5209    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4027    3.4779   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6893    1.5776    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1674    3.7822    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3119   -0.4134   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3737    3.1034    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8149   -1.4864    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9876    0.0051   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9819   -2.1346    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1547   -0.6429   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6518   -1.7128   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0871   -0.2140    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0122    0.4244   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6599   -1.7893   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3625   -0.2218    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3419   -3.7996   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2474   -3.1571   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0947   -1.4657   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8600    0.1642   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5053   -0.3981   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7168    4.5145   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6132   -0.2778    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7503   -1.9164    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1403   -2.5168    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1398   -3.9916   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9046    4.5748   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3322    2.2469    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4210    3.3119    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9414    3.9857    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6141    0.8269   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6747   -0.3168   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5619   -2.2087   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 20  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 22  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 21  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11373886
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-139
-78
-4
-147
-82
-112
-63
-86
-146
-129
-152
-138
-23
-92
-150
-17
-141
-37
-149
-127
-66
-145
-124
-140
-77
-142
-53
-114
-69
-44
-61
-56
-95
-137
-123
-135
-38
-136
-88
-111
-117
-73
-122
-15
-72
-85
-41
-57
-45
-125
-79
-101
-5
-144
-148
-93
-133
-134
-62
-90
-33
-34
-55
-27
-104
-11
-143
-115
-59
-46
-96
-39
-12
-30
-103
-13
-131
-91
-110
-48
-6
-132
-16
-54
-70
-98
-7
-108
-75
-9
-60
-29
-21
-74
-99
-87
-94
-20
-121
-71
-14
-2
-80
-58
-40
-128
-151
-106
-50
-31
-19
-130
-8
-65
-116
-113
-76
-47
-43
-118
-32
-120
-36
-22
-105
-25
-42
-97
-89
-102
-67
-24
-81
-51
-64
-83
-52
-26
-68
-49
-28
-35
-109
-100
-119
-84
-3
-18
-126
-107
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.41
-12 0.33
-13 -0.14
-14 -0.15
-15 0.08
-16 0.28
-18 0.27
-19 0.31
-2 -0.19
-20 0.57
-21 -0.15
-22 0.41
-23 0.47
-24 0.1
-25 0.28
-26 0.19
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.36
-30 -0.15
-34 0.15
-4 -0.68
-40 0.15
-41 0.4
-42 0.37
-43 0.37
-44 0.4
-45 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-6 -0.81
-7 -0.6
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 7 10 22 cation
-3 8 10 23 cation
-6 13 14 15 17 19 21 rings
-6 24 26 27 28 29 30 rings
-6 8 10 17 19 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AD8D3E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.8528
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18042115467448868114
-10928967 22 18411709811066221550
-1100329 8 18337955580286593249
-11991303 11 18114458947657949557
-12107183 9 18271261494869723219
-12422481 6 17702965693927813039
-12553582 1 18337947883789133456
-12990986 174 18339074892066492254
-13140716 1 18341892965669365904
-13690498 29 18337405888949455940
-13726171 33 18056790735017714500
-14251757 5 18265053531237541716
-14705955 166 16770405934769772088
-14790565 3 17834403315072237784
-14844126 61 18338230449445204371
-14848178 96 8718562600785451790
-14863182 85 17759805140768066844
-14866123 147 18338237051495259819
-15042514 8 18337958874679191145
-15250474 111 18262513668474196458
-15320294 125 17827915127395451286
-16728300 4 17174894224945059825
-17492 89 18268707375827378039
-17909252 39 18336556022654579450
-19301679 30 18195814192203502323
-19319366 153 17605845702643691851
-20511986 3 17606960591067101300
-20775530 9 18261109716030199054
-21703447 108 18198328753167352712
-23559900 14 18339912796904446745
-3178227 256 18193574268186017545
-3383291 50 18200585900948375591
-3737641 26 18122352534195208965
-44062 13 18339646637696191502
-44880168 125 17631744772167132806
-463206 1 18264206911858514434
-5104073 3 18343865494188294392
-5309563 4 18193566785635406787
-5486654 36 18408889520674479169
-70251023 43 18266453403093018115
-7970288 3 18340766030818219678
-86090 222 16955065974891975939
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.47
-12.17
-6.24
-1.41
-11.2
-0.39
--0.19
--11.92
-0.53
--5.32
-0.33
--0.09
--1.34
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1218.708
-
-> <PUBCHEM_SHAPE_VOLUME>
-317
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL208292.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL208292.sdf
deleted file mode 100644
index 2a1d752a92e719a19f64484a6599f5e65e3ee4f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL208292.sdf
+++ /dev/null
@@ -1,625 +0,0 @@
-11502867
-  -OEChem-10062121563D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-    6.3669   -2.9681    1.3316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8773   -1.5357    2.0263 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6823   -0.9159   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6567    2.1511    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0784   -1.2186   -0.1405 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -6.2375   -2.5072    0.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7047    3.8727   -0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4360    0.2132    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6502    2.4691   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9562   -2.3424    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.6795   -3.4174   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9446   -1.7850   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6251   -2.8079   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6542   -0.4479    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3628   -1.8447    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7658    0.7048    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3110    1.9422    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3959    0.5091    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4428    1.5785    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4702    3.0006   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0881    2.8429   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8275    1.4596    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1213    3.4606    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0306    3.6299   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6106   -0.3988   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3231   -1.2782    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0765   -0.1311   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4899   -1.8844    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2433   -0.7372   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9500   -1.6138   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7453   -2.7447    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5626   -3.7254   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2646   -4.3086   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2320   -2.2920   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4173   -1.0508   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9292   -3.5578   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1081   -2.3153   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1266   -1.0827    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5297   -0.0662    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0098   -0.4691    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2191   -2.2525    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9466   -3.2734    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8408    3.9929   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0689   -0.2197    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7554    4.2061    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2125    3.4450    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8956    3.7273   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6638    4.4634   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5373    0.5369   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6000   -0.5291   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8571   -2.0793   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11502867
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-294
-329
-333
-331
-261
-228
-191
-47
-165
-50
-157
-343
-222
-275
-45
-243
-279
-55
-312
-154
-163
-92
-197
-198
-128
-332
-153
-221
-12
-186
-349
-311
-17
-195
-305
-336
-177
-133
-13
-211
-235
-144
-183
-131
-321
-193
-287
-351
-256
-257
-63
-54
-352
-270
-330
-111
-296
-72
-171
-309
-103
-227
-317
-301
-277
-212
-48
-288
-339
-347
-340
-274
-187
-116
-20
-308
-138
-313
-248
-208
-218
-348
-88
-67
-258
-152
-168
-284
-310
-101
-215
-8
-250
-52
-4
-346
-107
-304
-291
-16
-325
-49
-127
-231
-167
-303
-53
-61
-259
-172
-161
-245
-262
-135
-78
-350
-249
-280
-96
-84
-241
-146
-286
-342
-209
-298
-189
-320
-122
-247
-3
-326
-155
-223
-120
-242
-185
-307
-239
-322
-71
-29
-299
-74
-334
-56
-28
-22
-143
-318
-123
-217
-276
-202
-237
-199
-166
-252
-225
-206
-97
-323
-66
-46
-255
-93
-91
-58
-70
-269
-251
-207
-109
-324
-314
-335
-338
-90
-27
-32
-315
-188
-42
-184
-117
-141
-178
-169
-149
-232
-182
-112
-25
-300
-7
-151
-254
-295
-164
-226
-285
-240
-34
-119
-114
-319
-75
-89
-60
-43
-77
-302
-176
-86
-214
-125
-142
-95
-147
-139
-229
-344
-236
-234
-118
-213
-132
-266
-292
-31
-297
-204
-134
-100
-271
-283
-337
-108
-150
-181
-11
-41
-59
-201
-113
-180
-230
-38
-81
-265
-268
-21
-5
-290
-205
-121
-106
-83
-9
-278
-272
-263
-267
-224
-148
-282
-194
-238
-18
-174
-233
-244
-115
-64
-57
-220
-196
-26
-19
-76
-316
-51
-102
-44
-281
-6
-260
-69
-175
-130
-160
-82
-293
-14
-341
-145
-327
-328
-170
-159
-264
-137
-40
-219
-99
-200
-179
-158
-35
-129
-192
-289
-345
-110
-87
-105
-79
-33
-253
-85
-173
-124
-98
-136
-10
-162
-37
-210
-126
-2
-306
-15
-36
-73
-23
-62
-140
-65
-39
-94
-104
-30
-203
-190
-216
-246
-273
-68
-24
-156
-80
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.27
-14 0.41
-15 0.57
-16 -0.14
-17 0.08
-18 -0.15
-2 -0.19
-20 -0.15
-21 0.31
-22 0.41
-23 0.28
-24 0.47
-25 0.1
-26 0.19
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.57
-30 -0.15
-4 -0.36
-40 0.15
-41 0.37
-42 0.37
-43 0.15
-44 0.4
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 24 cation
-3 8 9 22 cation
-5 5 10 11 12 13 rings
-6 16 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 7 9 19 21 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AF851300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.5575
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410858780181073625
-10483366 6 18266444440028885317
-10622 236 17751628859177422882
-11135926 11 17979908642411745292
-12107183 9 18342470248682385131
-12166972 35 17821731649925765102
-12422481 6 17560812047480883039
-12553582 1 18408325492863822586
-13004483 165 18270399511838848073
-13690498 29 18335995215320146060
-13757389 114 18123201107827151813
-14114206 34 17385722457066975856
-14117953 113 18273218582322261487
-14347332 77 18410858789081231167
-14866123 147 18339364068183263665
-15042514 8 18339922606371906273
-15420108 30 17766572252901106193
-16120349 21 18200048269689702579
-17492 89 18337670935676115995
-19319366 153 17533506625107579994
-20511986 3 17750234691375956028
-20775438 99 17904470058661238258
-20775530 9 18343017834952212716
-208703 8 18334854996393823706
-21307412 95 17984436139163025268
-21703447 108 18339636871083570192
-23559900 14 18340198691597573561
-23576562 1 18113626672732187341
-397830 11 18058146390601279242
-44062 13 18410858715818984180
-44880168 125 17418100901468156766
-5080951 261 18123722319836113758
-5104073 3 18202283597855915320
-513202 73 18335713749761402131
-70251023 43 18335142054574129625
-7970288 3 18409446973366024682
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.34
-14.39
-5.19
-1.29
-7.91
-2.66
--0.11
--15.23
-0.78
--3.64
--0.55
-1.25
--0.95
--1.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1250.296
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL208637.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL208637.sdf
deleted file mode 100644
index a4cb6d4ebbbb743a6f68d28fffc280aa53a23009..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL208637.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-11715520
-  -OEChem-10062121563D
-
- 28 28  0     0  0  0  0  0  0999 V2000
-   -1.3176   -1.7606   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2362   -1.1796   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5302   -0.3791   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4262    1.0333    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9338    3.0325    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2476    0.2560   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1228    1.8751    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0351    0.8750    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8177   -0.4836   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6798    0.6012   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2598    2.0234    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3674   -2.8188   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1028   -4.1419    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4057    0.0354    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0991    0.4104   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7953    0.6213   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7126    3.0107    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2570   -2.7666   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2685   -2.7590    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7569    1.9962    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4004   -4.9802    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7442   -4.2187    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7560   -4.2279   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9418    2.9595    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5018    3.9473    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9439    1.2165   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5365   -0.1825    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9333    1.2545    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3  9  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 15  3  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11715520
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-11
-12
-6
-16
-14
-7
-10
-13
-15
-5
-4
-2
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.36
-10 0.07
-11 -0.15
-12 0.28
-14 0.57
-15 0.48
-16 0.06
-17 0.15
-2 -0.57
-20 0.37
-24 0.4
-25 0.4
-3 -0.62
-4 -0.55
-5 -0.9
-6 -0.56
-7 0.1
-8 0.43
-9 0.39
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B2C3C000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.9989
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18410855447354185606
-11680986 33 17837763792226135329
-116883 192 17908702083380014847
-12553582 1 17761502786705242538
-13140716 1 18195805408509948952
-13380535 76 18342740719219926478
-14115302 16 18335147535163525724
-14790565 3 18411428280265530977
-15042514 8 18337112379237394330
-15309172 13 18411145701370650161
-16945 1 18410856598384601252
-193761 8 17762055840963940325
-19591789 44 18267305339509448443
-20028762 73 18057891440894565599
-20510252 161 18272370815491042864
-20645476 183 17969522539505628542
-21501502 16 17976261553709896036
-22344851 341 17911246018120373025
-2334 1 17834395996383706756
-23402539 116 18342729724219589501
-23419403 2 16461583217241318252
-23557571 272 18127422356936446652
-23559900 14 18342174518883610224
-257057 1 17834954556912284566
-266924 87 18193829345881815421
-2748010 2 18193561055979644229
-3071541 12 17330555341390070796
-3084891 72 18411979157033435631
-43471831 8 18192993720912060443
-54173680 148 18194402414308317003
-58807428 26 18196094335080682632
-69090 78 18412259540961735602
-7364860 26 17619066127382083791
-81228 2 17980180209072743243
-8809292 202 18340206392478670666
-9709674 26 18343305881630027598
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-297.61
-6.21
-3.74
-0.58
-5.67
-3.79
-0
--1.2
-0
--2.74
--0.01
-0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-613.016
-
-> <PUBCHEM_SHAPE_VOLUME>
-168.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2086760.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2086760.sdf
deleted file mode 100644
index b9ad97dbc6f9f13677fc321e3c6a5a9149b4a481..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2086760.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-67161540
-  -OEChem-10062121563D
-
- 58 62  0     0  0  0  0  0  0999 V2000
-    1.8002   -4.3367   -0.8899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5175    1.8656    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5059   -0.2650    0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5909    1.5501   -0.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5902    3.2025    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4166   -0.9815    1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0095   -0.9635   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9391    0.1462   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0397   -0.4800    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2623   -0.0133   -1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2855   -0.0142    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4656    0.4353   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6894    0.1333    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3056    2.0014   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7920   -0.6441    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2651    1.0776   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0061    1.5675   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0634    3.3853   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2359    2.9436   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3056    0.9349    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2236    3.8725   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3260    2.0160    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6072   -0.3649    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5124   -1.3514   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0243   -0.7677    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2042   -1.7689   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7958   -1.8569    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7360   -1.3364    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1797   -2.6919   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2286   -2.7799    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0794   -1.3183    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5367   -3.1975   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1963   -0.3860   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0929   -1.5706    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1575   -0.2708    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2407    0.5531   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3943   -1.0696   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2867   -0.5792    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1925    1.0488    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4441    1.5231   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3740    0.2071   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3306    2.2418   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5870   -0.0860    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6952    1.2100    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0830   -0.2924    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6447   -1.7184    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7927   -0.5110    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4640    0.0281   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8812    4.0935   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4116    4.9378   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9731    4.1355    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7538   -1.3837   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0234   -1.5403    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8408   -0.8948    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2890   -1.5609    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0500   -3.0075   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7796   -3.1640    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0426   -1.5424   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 25  2  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 49  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  2  3  0  0  0
- 21 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-67161540
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-15
-16
-9
-5
-2
-20
-8
-18
-14
-13
-6
-3
-12
-11
-7
-19
-4
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-11 0.27
-12 0.27
-13 0.27
-14 0.1
-16 -0.15
-17 0.03
-18 -0.15
-19 0.12
-2 -0.57
-20 -0.01
-21 -0.15
-22 0.62
-23 0.02
-24 0.03
-25 0.14
-26 -0.15
-27 -0.15
-28 -0.3
-29 -0.15
-3 -0.81
-30 -0.15
-31 0.08
-32 0.18
-4 -0.87
-42 0.4
-48 0.15
-49 0.15
-5 -0.55
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.27
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 0.03
-7 -0.57
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 donor
-3 6 7 25 cation
-5 5 17 19 20 22 rings
-5 6 7 25 28 31 rings
-6 14 16 17 18 19 21 rings
-6 24 26 27 29 30 32 rings
-6 3 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-0400CDC400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.7219
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.987
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18263377923320471694
-10939801 23 18336546140277910584
-1100329 8 18266462203280456511
-11445158 3 18041563670918048309
-11513181 2 18057322791060197903
-12422481 6 18122611778906992882
-12553582 1 18410854408299212996
-12788726 201 18337403707248831652
-131258 38 17388250406393473826
-13140716 1 18124884705506128855
-14394314 77 18335420132332715224
-14466204 15 18410577270880924141
-14725015 67 18335415798794421065
-15328829 1 17822016441613649948
-15403338 16 17386271134691274074
-16112460 7 18200326544394142544
-16728300 4 17969204677819830338
-19319366 153 17677898010310126762
-19591789 44 18267313204248409429
-20028762 73 18129386058818592743
-208703 8 17532071849229457778
-20905425 154 18125170337636525775
-21033648 29 17774999077013248808
-21796203 349 18048069468366949288
-22113638 7 18267584782939858510
-23559900 14 18052267193914607172
-25019877 29 17632574989408506334
-255183 313 18059562620805179438
-3178227 256 18265067979987489131
-3383291 50 18335984250564558106
-469060 322 18339379499399651241
-5265222 85 18341899606785466862
-56638632 33 18128239281091665632
-59755656 215 18410301294142594463
-6138700 20 18410583885162065983
-9896288 288 18196648485316547008
-9961470 85 17834951980222297664
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-629.64
-13.01
-4.54
-1.51
-8.38
-0.3
-0.38
--2.41
-7.21
--1.33
--1.3
-1.74
--0.79
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1377.488
-
-> <PUBCHEM_SHAPE_VOLUME>
-342.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL209148.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL209148.sdf
deleted file mode 100644
index fc8a82c8024c89accf96b138c27d584b8d842c59..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL209148.sdf
+++ /dev/null
@@ -1,450 +0,0 @@
-11467730
-  -OEChem-10052120443D
-
- 84 87  0     1  0  0  0  0  0999 V2000
-    4.1981    3.0810    2.2794 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4436    2.2423    1.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8847   -0.9636   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3968   -4.1715   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0513    1.2647   -3.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3408   -1.0096    3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2979    0.3794   -0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6922   -1.5730   -0.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6282   -3.5583   -0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6291    0.6734    1.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1963    0.5082    3.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6871    1.1180   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5472    0.1985   -1.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
-  -11.0017    0.8428   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3280    2.6035   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9474    0.8982    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2652    0.3674   -2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3105   -1.1895   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9486   -3.0009   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3067   -2.2618   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0526   -3.8631   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4900   -0.8405   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2020   -0.7005   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7374   -0.6648   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5949   -4.4221    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4590    0.7670   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1350   -1.0316    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0649   -0.2374   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0117   -5.7386    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6269    1.6780   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0225    1.2095    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9307   -0.8997    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8607   -0.1055   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7935   -0.4366    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7538    2.5627    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3583    3.0312   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9217    3.4735   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5097   -0.2964    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6480    4.9338   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0470    0.8843   -4.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7262    2.1015    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5964    1.0129    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4174    1.1332    3.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9056   -0.8307   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9460    1.1495   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8365    1.3977   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2603   -0.2213   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2151    2.8522   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4004    2.8767   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1175    3.2541   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0692    1.1528    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2002   -0.1487    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7791    1.5165    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7732    1.1639   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5540   -0.3770   -3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1706    0.2305   -3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8530    1.3542   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0571   -0.2464   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2622   -1.0410    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0025   -3.2210   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7654   -3.2177   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2935   -1.9561   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3174   -2.4025   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2369   -4.9206   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2793   -3.6867    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2623   -1.1355   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0503   -1.6795   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0144   -1.3902    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1032    0.0183   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1280   -6.2546    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4753   -6.3710   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7019   -5.5789    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9295    0.4983    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9017   -1.1576    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9938    0.2240   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4935    3.7318   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8353    5.4941   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2979    5.3619    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5996    5.1023    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9029    1.2314    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5425    0.5589   -4.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4004    1.7358   -4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4477    0.0539   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0491    0.8357    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2 41  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 30  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 38  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 80  1  0  0  0  0
- 11 42  2  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 55  1  0  0  0  0
- 17 56  1  0  0  0  0
- 17 57  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 58  1  0  0  0  0
- 18 59  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 60  1  0  0  0  0
- 19 61  1  0  0  0  0
- 20 62  1  0  0  0  0
- 20 63  1  0  0  0  0
- 21 64  1  0  0  0  0
- 21 65  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 66  1  0  0  0  0
- 22 67  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 31  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 68  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 69  1  0  0  0  0
- 29 70  1  0  0  0  0
- 29 71  1  0  0  0  0
- 29 72  1  0  0  0  0
- 30 36  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 73  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 74  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 75  1  0  0  0  0
- 34 38  1  0  0  0  0
- 35 37  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 76  1  0  0  0  0
- 37 39  1  0  0  0  0
- 39 77  1  0  0  0  0
- 39 78  1  0  0  0  0
- 39 79  1  0  0  0  0
- 40 81  1  0  0  0  0
- 40 82  1  0  0  0  0
- 40 83  1  0  0  0  0
- 41 43  2  0  0  0  0
- 43 84  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11467730
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-16
-46
-63
-52
-91
-105
-50
-62
-45
-75
-101
-110
-30
-9
-27
-68
-112
-114
-38
-44
-51
-96
-87
-113
-42
-103
-93
-116
-98
-10
-17
-108
-40
-100
-49
-53
-80
-77
-97
-82
-29
-32
-37
-99
-115
-86
-8
-28
-69
-58
-72
-117
-64
-111
-76
-83
-67
-13
-92
-7
-71
-89
-95
-54
-2
-78
-90
-59
-79
-47
-73
-88
-57
-12
-48
-109
-61
-36
-102
-41
-14
-4
-94
-85
-65
-34
-56
-106
-107
-60
-18
-20
-33
-24
-39
-84
-70
-55
-15
-5
-104
-43
-74
-81
-19
-23
-1
-35
-26
-21
-66
-31
-11
-25
-6
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.16
-10 -0.49
-11 -0.57
-13 0.27
-18 0.3
-19 0.3
-2 -0.08
-20 0.3
-21 0.3
-22 0.41
-23 -0.14
-24 0.54
-25 0.57
-26 0.09
-27 -0.15
-28 -0.15
-29 0.06
-3 -0.57
-30 0.08
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.09
-35 0.1
-36 -0.15
-37 -0.14
-38 0.54
-39 0.14
-4 -0.57
-40 0.28
-41 0.1
-42 0.44
-43 0.08
-5 -0.36
-54 0.36
-6 -0.57
-68 0.15
-69 0.15
-7 -0.9
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-8 -0.66
-80 0.37
-84 0.15
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 7 donor
-4 12 14 15 16 hydrophobe
-5 2 11 41 42 43 rings
-6 23 27 28 32 33 34 rings
-6 26 30 31 35 36 37 rings
-6 8 9 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AEFBD200000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-122.396
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11408170 132 18201434749758509329
-11973864 48 18263087764690820627
-12120059 9 10735580407797196317
-12124843 1 17987528172271715908
-12539765 74 17894905248613779251
-13553644 42 17418097629187724039
-13782708 43 16056886870592314425
-14017579 104 17677043548204863607
-14537116 161 17346601893263976684
-14747281 78 17822009779407236939
-15001296 14 16845006939483010280
-15160630 1 18341896312614733227
-19304671 126 18113897203731222456
-20737093 15 17988912363454782719
-21133410 171 17683230375523253722
-4112364 45 14851604405819164095
-5951187 136 16660650678482487212
-6609424 69 11170726436239742274
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-844.24
-28.79
-5.6
-3.26
-95.64
-5.54
--0.1
--17.02
--22.82
--12.61
-0.41
--2.22
--1.71
-1.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1752.341
-
-> <PUBCHEM_SHAPE_VOLUME>
-485.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL209534.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL209534.sdf
deleted file mode 100644
index 7f1ddface5d4ce7c4e3eb9b0c0c6fb00fee8bb4a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL209534.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-11846126
-  -OEChem-10052120443D
-
- 37 38  0     0  0  0  0  0  0999 V2000
-    2.8576    1.8843    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1370   -2.2166   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3766    0.0773   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1586    0.3914   -0.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6455   -2.8524    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9958   -0.9841    1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7291    0.0604    1.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7594    0.0585   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7311   -0.8898   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7015    0.1477   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6436   -1.0759   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8257   -1.7504    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5169   -1.9852   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4361    0.5804   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3019   -0.4461    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1332    1.3781   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1493   -0.9945    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9093    2.8785   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0046    1.4295    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5483    4.2440   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4025    0.2309    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6435   -0.1662    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9530   -0.8527   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9084    0.9048   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9242    0.9824   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1340   -2.9993   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8019    2.3013   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8438   -1.9838   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5943    2.7359   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0334    2.8294    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3605    2.3779    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6014   -2.7165    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2734   -3.7910    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8448    5.0349   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8831    4.4112    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4341    4.3213   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0810    0.2167    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 22  3  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 17  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 15  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11846126
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-17
-10
-24
-79
-69
-70
-81
-56
-80
-6
-12
-63
-37
-15
-77
-82
-57
-48
-3
-73
-44
-65
-47
-59
-11
-61
-66
-67
-7
-21
-20
-55
-62
-22
-58
-25
-30
-76
-42
-72
-60
-23
-29
-38
-32
-8
-54
-68
-4
-46
-52
-5
-2
-36
-28
-78
-39
-84
-9
-40
-27
-41
-74
-64
-31
-13
-18
-34
-53
-14
-26
-16
-50
-49
-33
-45
-19
-43
-85
-35
-71
-83
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.36
-10 -0.14
-11 0.54
-12 0.1
-13 -0.15
-14 0.39
-15 0.07
-16 -0.15
-17 0.16
-18 0.28
-19 -0.15
-2 -0.57
-21 0.16
-22 0.48
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-3 -0.73
-31 0.15
-32 0.4
-33 0.4
-37 0.15
-4 -0.62
-5 -0.9
-6 -0.62
-7 -0.56
-8 0.44
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-6 4 9 12 13 14 15 rings
-6 6 10 16 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B4C1EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.1489
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18413390925499760162
-10498660 4 14045458874683061691
-10906281 52 18338517556189156272
-11045977 3 18113623352874622323
-11370993 144 18261396577507789563
-11545043 162 16805595950149724261
-11552529 35 18267585883069456987
-12390115 104 17760939832462272092
-12403259 118 18343582937127575433
-12507557 5 18410571769439190185
-12633257 1 18187366549439909259
-12670546 177 10735875050167170867
-13140716 1 18265046023861347140
-13583140 156 18040983034664146367
-14341114 176 18339367361937902307
-14790565 3 18336828718913744308
-14849402 71 18263648540546796796
-14950920 106 18187372060236430153
-14955137 171 18409172091332021926
-15003188 33 10015048416926317491
-15081414 286 18412822461457112500
-15188451 53 17240771718164931427
-15238133 3 18335711520145964932
-15475509 8 18201454566858627324
-15842332 3 17987221395510918991
-1601671 61 18413102862644409350
-18785283 64 18115591581578016420
-20739085 24 18270405966942708942
-21665062 11 18411417285090470988
-235170 7 12103557551173088497
-3472631 163 15841544180875409537
-38570 142 18122647186332642084
-474 4 18342736312773137895
-49207404 50 18115595983808211625
-5104073 3 18264486359125358659
-602551 16 16370733620891263635
-7495541 125 17022901259626550860
-960060 61 8718828657019305067
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.11
-12.09
-3.25
-1.23
-7.37
-3.15
--0.01
-0.85
--6.22
--4
-0.22
-1.27
--0.11
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-883.781
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210032.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210032.sdf
deleted file mode 100644
index eea5b776bc19a705ab0f76a8727457ca17ddeda1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210032.sdf
+++ /dev/null
@@ -1,233 +0,0 @@
-11658882
-  -OEChem-10062121563D
-
- 31 32  0     0  0  0  0  0  0999 V2000
-    2.7619    2.4553   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8789    0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2344    0.1466   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5766   -3.8447   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8425   -2.7200    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3237   -0.2658    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4423    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4864   -1.6424    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6569   -2.4337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9674   -0.4490   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9111   -1.8334   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9816    1.0944    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9812    1.0945   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0599    1.9793    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0593    1.9795   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5987    2.4218   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5441    1.5102   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7900   -2.2387    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0344    1.7413    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8151   -2.4356   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5728    0.7594    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5721    0.7595   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0214   -0.4992   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4799    2.3239    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4789    2.3243   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4383    3.1109   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3186   -4.3139    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4256   -4.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4727    1.3120    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2430    2.8145   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4848    1.2755   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 18  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11658882
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-6
-5
-3
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-10 0.43
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.57
-18 0.48
-19 0.06
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-23 0.37
-24 0.15
-25 0.15
-26 0.15
-27 0.4
-28 0.4
-3 -0.55
-4 -0.9
-5 -0.56
-6 0.31
-8 0.07
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-6 2 6 8 9 10 11 rings
-6 7 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B1E68200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.6834
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.52
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17257653851310013510
-10967382 1 18050286968661075846
-1100329 8 18265614269631374530
-11582403 64 16518742111285464677
-11725454 13 16807264948887528317
-12173636 292 18340204188854798292
-12390115 104 18269009707513846704
-12788726 201 18122610906574898938
-13134695 92 17470726607005727703
-13140716 1 18336828593974337018
-13583140 156 17168136793657665369
-14142880 1 18261946461500842244
-14614273 12 18334855052021994439
-14787075 74 18202563986796535289
-15042514 8 17905047311251257330
-15342168 16 18338241449146794309
-16945 1 18122626041828419334
-1741750 31 18412823599264840648
-18186145 218 18198906894393511757
-18219364 16 18408892810519642840
-204376 136 18409731733607010064
-20510252 161 18197498630546498434
-20671657 1 18195253213064998278
-21524375 3 18334012813330260952
-21639500 275 18121773933391465213
-21756936 100 17417267454051952600
-22182937 141 18341336672915019448
-2255824 54 17981886337306825039
-2334 1 18410572920363876910
-23402539 116 18053942041649073646
-23419403 2 13248398779213372265
-23558518 356 18261397792699087458
-23559900 14 18201160945830571214
-238 59 17539653973222909957
-2748010 2 18410584976294989342
-283562 15 18266455597415247811
-3091708 16 9265309055690688490
-350125 39 18410579525912568146
-474 4 18269269062934112512
-633830 44 17843410570519626077
-77492 1 17270583674165302273
-81228 2 18047483501730844978
-8272917 22 17693942895663108429
-84936 182 18057030324972045360
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-365.22
-6.88
-3.98
-0.92
-4.54
-2.92
-0
--6.99
-0
--0.04
-0
--0.86
--0.45
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.338
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210390.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210390.sdf
deleted file mode 100644
index 3c9b88cf4d500a70a7f1c553f24d63ce10d3c0d1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210390.sdf
+++ /dev/null
@@ -1,733 +0,0 @@
-15604547
-  -OEChem-10052120443D
-
- 54 58  0     1  0  0  0  0  0999 V2000
-   -2.4187    2.7779   -0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5023   -2.5029    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4354    1.9700   -2.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3947    4.8785    0.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4201   -2.2236   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3641   -3.5132   -2.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4091   -0.3309   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1070    1.1403   -1.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1710   -1.2781   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9596   -1.9374    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6464    1.4020   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1920   -2.7091    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1046   -1.6300    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6801   -1.9664   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2048   -3.5116    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6827   -2.7644    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9433   -3.5244    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1538    3.1391   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2498    1.6545    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1594    2.6049    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1262    2.2029    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2876   -0.3877   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2363    0.5432   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3600   -0.1856    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3109    1.8507    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8441    4.4525    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3634    0.9364    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3678    3.9402    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3032   -1.5117   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3868   -1.1319    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3771   -2.3843   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4573   -0.4250   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8061   -0.6456   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7509    1.4652   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4186    0.8109    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0063    1.0964   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1396   -1.3478    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9535   -2.9339    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4582   -1.3848   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2849    2.9521   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4257    1.8742   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4066   -4.1035    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3056   -2.7915   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1538   -4.1371    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3111    1.1535   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4349    0.3856   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3474    2.6866    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1814    1.1009    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6067    5.2249    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3435    4.3464    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4913   -1.6948   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2421   -1.0362    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4690   -3.8832   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1469   -4.1515   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 40  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 31  1  0  0  0  0
-  6 53  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 46  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15604547
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-337
-134
-136
-189
-219
-64
-287
-284
-188
-409
-193
-160
-232
-237
-422
-249
-317
-348
-43
-11
-129
-109
-273
-235
-394
-62
-170
-239
-408
-152
-421
-176
-400
-177
-169
-382
-315
-7
-56
-289
-257
-125
-381
-29
-217
-46
-411
-142
-39
-272
-413
-295
-388
-51
-77
-95
-162
-218
-269
-367
-21
-186
-397
-358
-404
-33
-22
-362
-119
-361
-201
-406
-429
-346
-357
-182
-161
-305
-209
-114
-163
-238
-30
-75
-187
-436
-314
-80
-428
-385
-131
-309
-334
-338
-254
-420
-25
-351
-158
-93
-19
-10
-230
-252
-191
-398
-76
-293
-405
-41
-180
-190
-390
-3
-282
-265
-48
-185
-61
-216
-374
-154
-85
-380
-204
-122
-44
-35
-165
-331
-100
-31
-347
-329
-1
-65
-391
-118
-97
-320
-253
-304
-386
-107
-135
-45
-68
-266
-280
-120
-53
-87
-141
-389
-8
-310
-275
-328
-290
-49
-246
-384
-227
-210
-184
-401
-42
-350
-373
-418
-240
-101
-395
-40
-164
-301
-195
-57
-151
-416
-258
-292
-89
-148
-414
-153
-402
-281
-407
-330
-13
-81
-173
-147
-297
-223
-26
-344
-248
-50
-279
-78
-425
-215
-91
-54
-194
-226
-144
-371
-150
-116
-243
-28
-370
-325
-276
-335
-426
-66
-438
-179
-288
-311
-308
-403
-213
-203
-140
-366
-199
-111
-9
-34
-236
-24
-103
-47
-59
-341
-434
-365
-206
-410
-200
-15
-432
-271
-32
-261
-242
-220
-110
-67
-4
-274
-214
-368
-251
-231
-392
-431
-383
-323
-244
-20
-439
-372
-318
-356
-197
-419
-98
-306
-137
-16
-84
-417
-378
-192
-181
-430
-175
-113
-241
-345
-6
-353
-159
-255
-270
-278
-202
-387
-128
-352
-60
-377
-298
-300
-423
-359
-427
-12
-262
-326
-247
-321
-5
-260
-354
-324
-198
-70
-364
-83
-316
-245
-224
-399
-312
-208
-106
-437
-393
-264
-115
-211
-143
-156
-166
-360
-72
-196
-73
-157
-424
-183
-313
-108
-221
-155
-94
-342
-263
-146
-268
-363
-283
-285
-63
-23
-396
-303
-112
-130
-222
-296
-92
-277
-90
-74
-256
-178
-291
-17
-412
-228
-79
-349
-376
-415
-55
-36
-138
-294
-86
-307
-327
-259
-37
-38
-52
-336
-339
-102
-126
-379
-174
-435
-207
-233
-172
-82
-96
-139
-205
-27
-340
-168
-123
-14
-88
-234
-104
-319
-58
-250
-333
-355
-267
-332
-286
-127
-132
-145
-433
-229
-167
-299
-149
-69
-375
-124
-71
-322
-133
-302
-99
-18
-343
-105
-212
-225
-117
-171
-121
-369
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-2 0.03
-21 -0.15
-23 -0.15
-25 -0.15
-26 0.16
-27 -0.15
-28 0.16
-29 -0.15
-3 -0.99
-30 0.16
-31 0.41
-37 0.15
-38 0.27
-39 0.15
-4 -0.62
-40 0.36
-41 0.36
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-6 -0.9
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 6 donor
-3 5 6 31 cation
-5 2 9 10 12 13 rings
-6 10 12 14 15 16 17 rings
-6 19 22 23 24 25 27 rings
-6 4 18 20 21 26 28 rings
-6 5 22 24 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00EE1B4300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.2122
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.092
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-108634 29 18340205181456512774
-11135609 12 18335986445113205824
-11828532 37 17897165951900586723
-12202916 173 18197468823515753278
-12422481 6 18196963083159718019
-12645989 146 18342455979931583759
-12788726 201 18335990787884324066
-13402501 40 18411133649613387047
-1361 2 16177627858273611539
-140371 6 18412541046252072776
-14363568 33 17834696146200058300
-144659 178 18337115562420071236
-14659021 117 18266736879608878384
-14725015 67 18189322619739585003
-150020 26 18124035899334568689
-15081414 286 18341055236930176466
-15264996 44 18197797684682233023
-15274700 256 18334572453082872138
-15351339 4 18045487626407772299
-15361156 5 18343299237036241124
-15927050 60 17549536311189206757
-16067689 391 17267800767249728862
-16112460 7 18341905090794650585
-17627616 140 17685772420013731931
-19315092 285 15695431274693002293
-19611394 137 18340192052305933600
-20764821 26 18266202576522428845
-21133410 62 17683531637466712461
-22223350 30 17754760521875682155
-23572383 38 18340190968955867560
-395649 100 18193288399710795438
-437795 96 18122894593474948272
-4403749 210 16826970765669868385
-4461854 278 16172026928776618227
-463206 1 18052823537723101368
-508706 21 18266743480456355190
-5365585 94 18339925922102535181
-613672 6 18340188748516129072
-6433294 58 18120651598197091713
-7399639 24 16967742347116239946
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-607.19
-11.47
-6.45
-1.52
-2.46
-4.18
--0.25
--8.36
--1.26
--0.18
-1.04
--0.42
--0.84
-4.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1357.583
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210618.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210618.sdf
deleted file mode 100644
index cb6e8e8cb2bbfd158cffb9e84751ffc106e7bd74..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210618.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-11624601
-  -OEChem-10052120443D
-
- 46 47  0     0  0  0  0  0  0999 V2000
-   -2.7526   -2.0259    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1998    1.3023   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0930   -1.0623   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0294    1.1454   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4553   -0.6387   -0.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8029   -0.8513   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0099    3.1821    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4453    2.0577    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2261   -0.6701   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8982   -0.9904   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5951   -1.2014    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1015    0.1712   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7903   -0.0177   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3459    0.4811   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8395   -0.8917    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7156   -0.0675   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7148   -0.0504    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7267    1.2570    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9605    1.8263    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9841   -0.2633   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1155    1.0585    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8734   -2.4061   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8420   -1.4121    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4556    1.5776   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2053   -3.1210   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4032    1.6108    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9682   -0.9724   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6112   -2.0182   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8205    0.5914   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1330   -1.3034    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4997   -1.6150   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6649    0.1485    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8699    1.9022    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3991   -2.4291   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2350   -2.9240    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9517   -2.0425    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5398   -0.4115    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3097   -1.3472    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1550    3.7191    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8909    3.6257    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3283    2.1100    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0572    0.6692   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0066    2.2458   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0735   -4.1605   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8700   -2.6193   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7103   -3.1063    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 26  3  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11624601
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-136
-103
-113
-130
-36
-80
-62
-140
-100
-135
-10
-83
-105
-116
-132
-110
-13
-76
-68
-123
-78
-112
-93
-71
-41
-33
-94
-47
-60
-53
-108
-104
-106
-89
-137
-117
-122
-58
-111
-102
-74
-35
-139
-15
-86
-88
-87
-133
-95
-28
-70
-43
-56
-69
-45
-51
-64
-127
-90
-115
-39
-42
-26
-46
-138
-72
-84
-125
-25
-79
-118
-120
-11
-91
-128
-77
-73
-14
-49
-97
-119
-54
-23
-96
-131
-38
-59
-85
-37
-52
-48
-17
-66
-12
-99
-98
-16
-121
-63
-134
-109
-57
-21
-75
-126
-29
-20
-81
-8
-24
-31
-40
-34
-7
-30
-4
-55
-67
-107
-18
-61
-114
-124
-129
-44
-141
-3
-32
-92
-5
-65
-19
-101
-27
-82
-22
-9
-2
-50
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.36
-10 0.2
-11 0.08
-12 -0.15
-13 0.57
-14 0.08
-15 -0.15
-16 0.43
-17 -0.15
-18 -0.15
-19 0.1
-2 -0.36
-20 0.39
-21 0.07
-22 0.28
-23 0.28
-24 0.28
-26 0.48
-29 0.15
-3 -0.36
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-39 0.4
-4 -0.57
-40 0.4
-5 -0.55
-6 -0.62
-7 -0.9
-8 -0.56
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-6 6 16 18 19 20 21 rings
-6 9 11 12 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B1609900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.1529
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.748
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17749115508639436011
-10411042 1 18055353536487626958
-10835480 77 18410289237484066125
-11045977 3 18333734619518829215
-11089746 13 16558752368457164712
-11370993 144 18409451414076488511
-11796584 16 17967533489028234650
-12236239 1 17132119064763855878
-12616971 3 17275116032898909803
-13533116 47 18060135427845331506
-13544592 145 18187370925711182546
-13726171 33 15214458640511753846
-13914758 101 17703231690105736483
-14341114 176 18409733962663199844
-15183329 4 17489871531186057317
-15348495 7 18187929546590575817
-15361156 5 18260554449804769942
-1577012 14 17060346223269068105
-20511986 3 17560224920765791814
-21033648 29 18337099180855498449
-21150785 3 13182740385456278312
-21279426 13 18261109638979114003
-23081809 10 16702306741204458935
-23559900 14 18113622295695391862
-2838139 119 18200876180824574025
-4015057 19 18342448296840914065
-4073 2 18188209909139212154
-5265222 85 17386591131435585262
-5385378 56 17531804629275406809
-59755656 215 18041561317350270399
-602551 16 16950564449474702674
-6698420 124 18337118857144868425
-7226269 152 18260824917355898017
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-491.67
-18.32
-2.69
-1.35
-4.7
-0.04
-0.63
--2.11
--1.67
--5.09
-0.26
-1.49
-0.54
-3.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1038.818
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210887.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210887.sdf
deleted file mode 100644
index bcc84ff34549e9a9dc45b4e30fb9f035d97fee12..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210887.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-44412343
-  -OEChem-10052120443D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-    0.0418    4.6146   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4406   -2.9326   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8301    1.4980    0.0126 O   0  5  0  0  0  0  0  0  0  0  0  0
-    3.7958    2.2351   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1393    0.4251    0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2512   -1.6678   -0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0786   -0.7530    0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5981    1.3003   -0.1201 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.5716    1.6692    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4753    0.1691    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4494   -0.7017    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9967    2.5453   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5191   -1.1433   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6143    0.9492    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4866    3.8943    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7649   -1.7287   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8458    0.3508    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9221   -0.9642   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7830   -1.8278   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2386   -1.5666   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7307   -0.2671   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1120   -2.6215    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0965   -0.0226    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4777   -2.3768    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9701   -1.0773    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8041    1.4306    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3506    2.2178    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7606    2.7145   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1838    2.0221   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5634    1.9713    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3075    3.7611    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2980    4.4791    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3550    0.0882    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8347   -2.7496   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7606    0.9210    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8939   -1.4019   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0624    0.5530   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7479   -3.6403    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3602    5.4675   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1576   -3.1982    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0398   -0.9246    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3  8  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 11  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  CHG  2   3  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44412343
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-37
-14
-38
-21
-11
-35
-3
-20
-7
-24
-34
-30
-22
-27
-28
-18
-8
-26
-32
-19
-15
-31
-25
-16
-36
-4
-23
-2
-17
-29
-6
-10
-13
-12
-5
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.68
-10 -0.15
-11 0.25
-13 0.23
-14 -0.15
-15 0.28
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.54
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 0.13
-24 -0.15
-25 -0.15
-3 -0.52
-30 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.52
-40 0.15
-41 0.15
-5 0.05
-6 -0.57
-7 -0.49
-8 0.91
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 3 anion
-1 4 acceptor
-1 7 donor
-5 5 6 10 11 13 rings
-6 10 13 14 16 17 18 rings
-6 20 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A5ADB700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.8595
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.935
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10595046 47 18413386540570688251
-10670039 82 18337969896113652580
-10906281 52 18200610137454263915
-1100329 8 18122907800293739438
-11045515 52 18261108548289874013
-11227688 84 17118031272335890535
-12107183 9 17546446674381461450
-12107698 1 18261388880873790842
-12166972 35 17967255290741961454
-12236239 1 18412261731669869935
-12403259 226 18269269071972121800
-12403260 363 18337389314934579738
-12838862 33 18267568269397935472
-13004483 165 18337945701861286037
-13533116 47 17458901527306429258
-1361 2 18265894846690914536
-138480 1 14519463460427432417
-14394314 77 18412832399484863281
-14528608 73 18341896311390587814
-14784336 7 17771906297361236777
-14790565 3 18342744009507396273
-14840074 17 18060136557205323101
-15196674 1 18412545401036985867
-15439362 3 18120930866178115437
-15927050 60 17549544458213743717
-15961568 22 18411423908225557764
-167882 2 18119812662651999349
-17492 89 18195525892060028154
-17844677 252 18340211778035805219
-17980427 23 18131638868429178861
-18681886 176 18272928294247089578
-19611394 137 17899147275789785754
-20642791 178 18264501740084175261
-20715895 44 17977097964611225645
-21033648 29 16733255785881911471
-21652331 79 18411419492750997362
-22113638 7 18267302230237904644
-221357 26 18342745079313079054
-23352939 185 18202003231112369401
-23402539 116 18342170030162919999
-23559900 14 17985546641570465135
-245318 6 17752502103005398956
-3004659 81 18411138009406268578
-34797466 226 17346607408033282319
-350125 39 18340205190130622338
-4073 2 18041284356242114178
-46194498 28 17916877811869028926
-474 4 18114184193978080190
-5104073 3 18408890615965415547
-5283173 99 18042958784197835789
-67856867 119 18411414003841276762
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.09
-13.07
-4.12
-0.72
-0.54
-4.73
--0.02
--3.13
--0.23
--1.72
-0.63
-0.15
-0.11
--0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1019.976
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210928.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210928.sdf
deleted file mode 100644
index a5f62eb87f2722edc207ee8631c0d5e2dec48618..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210928.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-11590363
-  -OEChem-10062121563D
-
- 51 52  0     0  0  0  0  0  0999 V2000
-   -6.8118   -2.1535   -0.3170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.2555   -0.4627   -0.3910 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9034    1.4825   -2.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6609   -0.4976    2.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4136   -1.7342    0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5951   -0.3558   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1544   -0.8837   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4427    0.7322    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7729    0.7750    0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1374    0.7507    0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0392   -3.3617   -0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9656    0.9185    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6031    0.0656   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5786    0.9944   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9902   -0.0104    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5549    1.3705    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6715    0.4161    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8973    0.5679   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4805    0.2720    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2248    0.7532    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9911    0.0670    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9029   -1.2780   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1712    0.5438   -2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9531   -0.5372    3.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0946   -1.9820   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2751    0.0334    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3076   -1.3211   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3222    2.1183    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7064    2.7165    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4203    1.7603    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279    2.2106   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1409    0.3788    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3545    0.6389   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9759    0.7366    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2788    0.4994    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0239    1.7360    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8852    1.7630    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9975   -1.8451   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3034    0.8024   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1082    0.6191   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5134   -0.4855   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0921   -1.2127    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6808    0.4669    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6378   -0.9510    4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7892    2.6341   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7825    2.2584    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8975   -3.8874   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1471   -3.8247   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6512    3.7846    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2745    2.5820   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2695    2.2144    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2 13  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 24  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 21  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11590363
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-23
-28
-18
-29
-17
-48
-35
-15
-47
-33
-19
-10
-4
-21
-31
-38
-11
-27
-43
-41
-39
-36
-25
-22
-24
-49
-40
-32
-20
-5
-7
-42
-6
-26
-14
-12
-3
-13
-45
-30
-16
-8
-2
-9
-44
-34
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.62
-11 -0.9
-12 -0.14
-13 -0.01
-14 0.08
-15 0.08
-16 0.2
-17 -0.15
-18 -0.15
-19 0.57
-2 1.2
-20 0.11
-21 0.43
-22 -0.15
-23 0.28
-24 0.28
-25 0.1
-26 0.39
-27 0.18
-28 0.28
-3 -0.36
-32 0.15
-33 0.15
-37 0.37
-38 0.15
-4 -0.36
-47 0.4
-48 0.4
-5 -0.65
-6 -0.65
-7 -0.57
-8 -0.36
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 cation
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-6 10 21 22 25 26 27 rings
-6 12 13 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B0DADB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.6332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.845
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18113057134139781147
-10319926 262 18202274823374548027
-10673678 19 12902131798771723598
-10693767 8 17604142641755218194
-11315181 36 17060623308942248337
-11331351 85 18113902606958194132
-11524674 6 17060338539641628879
-11719270 70 17346604054075320406
-11796584 16 18343588442864315870
-12166972 35 18334860553622315229
-12236239 1 18259988192768871052
-12616971 3 17894635872464826453
-13782708 43 17560517438736910607
-13878862 14 15338537389608488624
-14294032 229 18263928731539432165
-15021287 119 17530972375945598797
-15183329 4 17967527982822021535
-15328829 1 17968102971305549257
-15348495 7 16701732873217642867
-15461852 350 17203321230935885005
-15475509 35 17988354881195714690
-15537594 2 17603862304015971018
-1577012 14 18114177523745910473
-17844677 252 18271530913694035073
-18681886 176 18338236076442731200
-21033648 29 17560504166812829232
-21267235 1 18338519755054481227
-21315763 178 18040991847662432424
-21521721 280 16515978059734410564
-21623969 137 15985112941378348622
-21641784 216 14996283553588126630
-21792961 116 14129051505158142360
-21859007 373 17631729370604026961
-220451 1 17822008705269715115
-221357 26 15864340367943326550
-23081809 10 18040995155225139033
-23516275 137 18044677324951311538
-23522609 53 17968397679240029549
-23559900 14 17989208148581839433
-24771293 8 17822853216944024052
-3004659 81 18334011730634531348
-3178227 256 15913332416572111862
-397830 11 17273964908100583346
-4340502 62 14476966709153770084
-46194498 28 13118291368990955190
-465052 167 17346604080245848764
-559249 180 18413108364555745607
-59755656 215 18130792204850290863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.37
-21.54
-2.24
-1.98
-9.59
-0.66
-0.24
--0.44
-2.8
-6.12
--0.02
--4.23
--0.17
--1.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1141.221
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL210963.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL210963.sdf
deleted file mode 100644
index c8d4284efc09e6480c25ef89b27858bec6f8c981..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL210963.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-11539329
-  -OEChem-10062121563D
-
- 52 53  0     0  0  0  0  0  0999 V2000
-    6.3856   -0.0655    0.9211 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8338    2.2060    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1834   -1.2096   -1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3315    0.0064   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5827    0.7642    2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0813   -1.0889   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0748    1.0109   -0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4557    0.6474   -0.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7938    0.8296   -0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8569   -3.1360    0.9385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3070   -2.0703    1.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2327    0.7560   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7883    0.2412    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6559    1.3611    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3652   -0.3637   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8686    1.0200   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0875   -0.1064   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9336    1.1037    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1971    0.0513   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3177   -1.7527    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6867    0.0718   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6510   -1.2298    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9865    1.6262    2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6649   -1.7809   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8557   -1.8033    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9457    0.2384   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0296   -1.0619    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9042    2.3339   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2527    3.0204   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2883   -1.6192    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5748    2.0547   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8789    0.9463   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7014   -0.5489   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2406    1.5852    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5262   -1.8478    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2821   -1.9970    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1326   -2.4124    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5345    1.6060   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7775   -1.8541    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6856    0.6055    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5093    1.6201    3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0901    2.2455    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4542   -1.0156   -3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8007   -2.4241   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4486   -2.4244   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4836    2.3107   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2386    2.9015   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7159   -3.5818    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9892   -3.6541    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1585    4.0432   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9439    2.4691   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7050    3.0503    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1 13  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 24  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 26  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 48  1  0  0  0  0
- 10 49  1  0  0  0  0
- 11 30  3  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 27 30  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11539329
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-24
-26
-37
-27
-20
-35
-17
-39
-18
-25
-16
-34
-46
-38
-15
-7
-23
-19
-43
-21
-12
-42
-13
-32
-36
-5
-29
-14
-10
-40
-31
-4
-9
-22
-1
-11
-44
-30
-41
-47
-45
-28
-3
-8
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.2
-10 -0.9
-11 -0.56
-12 -0.14
-13 -0.01
-14 0.08
-15 0.08
-16 0.2
-17 -0.15
-18 -0.15
-19 0.57
-2 -0.36
-20 0.11
-21 0.43
-22 -0.15
-23 0.28
-24 0.28
-25 0.1
-26 0.39
-27 0.07
-28 0.28
-3 -0.36
-30 0.48
-33 0.15
-34 0.15
-38 0.37
-39 0.15
-4 -0.65
-48 0.4
-49 0.4
-5 -0.65
-6 -0.57
-7 -0.36
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 cation
-1 10 donor
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-6 12 13 14 15 17 18 rings
-6 9 21 22 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B0138100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.3415
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18130504227794084842
-10299344 5 17458344143619397666
-10319926 262 18336258020422011553
-10673678 19 18122637299866689276
-10693767 8 14707748647233339464
-11545043 162 18410294739985733097
-11646440 116 17561368400364018114
-11796584 16 18409167710122624946
-12236239 1 17022903462385767020
-12616971 3 15769785667296588229
-13668630 136 15864067715330796459
-13782708 43 18342182223707019991
-14840074 17 14851604405951351107
-15142383 8 18410285883626187500
-15183329 4 15574428834629098122
-15348495 7 18341611585075784689
-1577012 14 17167871854315256295
-17844677 252 18261117417344689973
-19427546 20 11887957649504407361
-1979834 28 17489873739579845950
-20511986 3 14476958952363711653
-21033648 29 18200863059261544129
-21130935 74 18187361021822663962
-21279426 13 18271533000689015933
-21315759 40 16732982050457087571
-21315763 191 17095527309238660555
-21859007 373 18341043008895112533
-23081809 10 16950572085915823679
-23522609 53 16806473351896986037
-23559900 14 18411421717602378061
-3004659 81 18041292027664855214
-3383291 50 18262242230936563267
-3472631 163 11959733793644624386
-394071 54 16845576435457019156
-397830 11 18269832167722621344
-5104073 3 18261401108397918457
-559249 180 17967811652880337775
-59755656 215 18337956671307876909
-6009941 240 18411698768435661232
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-566.1
-21.62
-2.59
-1.78
-7.61
-0.12
--0.26
-1.68
-3.49
-4.98
-0.4
--3.23
-0.27
-3.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1182.26
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL211003.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL211003.sdf
deleted file mode 100644
index d38482a4bac156ca0732673860e930c6a1096f6a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL211003.sdf
+++ /dev/null
@@ -1,484 +0,0 @@
-11661959
-  -OEChem-10052120443D
-
- 53 55  0     1  0  0  0  0  0999 V2000
-   -5.6271    3.5301   -1.0710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1326    2.0612   -1.6643 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6810   -2.7294    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7901    3.2124   -0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5457    1.0894    1.1060 N   0  0  2  0  0  0  0  0  0  0  0  0
-    5.0083    2.5620   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1531   -0.1892   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8454   -4.1141   -0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6199   -2.4944   -0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9781    0.0380    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5254    2.1723    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.9675   -1.0685    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6270   -0.7463   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3679   -2.3939    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3266   -1.7735   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3375    0.5396    2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0484    3.2830    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7031    2.7060   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0582   -3.1237   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4135   -3.4096   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6889   -1.5276   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1351   -3.7457   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3616    0.4075    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4383    3.0020   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4436   -2.8826   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8382    1.5427   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0977   -0.1314    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0393    2.1331   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2987    0.4590    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7695    1.5912    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9554   -0.3452    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1044    0.4130   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4887    1.8077    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3305    0.2982   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6386   -0.3027    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8745    1.2725    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2749    0.1983    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1536    3.0184    3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0040    3.5564    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6441    4.1903    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7398   -4.4481    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6970    2.0989   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5969    0.4029   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8581   -4.5480   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3693    2.1542   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4768    3.3333   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8084    3.8190   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0590   -3.7189   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4782   -3.0993   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4276   -1.9640   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7465   -1.0045    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8658    0.0390    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7068    2.0407    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 21  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 41  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11661959
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-178
-182
-164
-121
-63
-152
-200
-103
-4
-206
-61
-48
-131
-112
-89
-117
-161
-31
-145
-55
-170
-53
-81
-167
-156
-171
-203
-115
-172
-158
-202
-90
-119
-157
-116
-127
-93
-19
-165
-76
-163
-36
-68
-151
-159
-45
-180
-176
-154
-199
-38
-80
-118
-99
-32
-113
-197
-43
-11
-174
-70
-91
-192
-104
-107
-129
-133
-139
-87
-120
-175
-54
-82
-177
-95
-181
-18
-84
-198
-12
-160
-183
-126
-49
-105
-134
-149
-3
-188
-69
-150
-101
-40
-187
-189
-22
-185
-169
-92
-72
-67
-14
-62
-190
-60
-109
-73
-179
-75
-124
-135
-37
-57
-35
-66
-148
-56
-168
-130
-108
-41
-153
-24
-50
-29
-201
-110
-17
-94
-186
-162
-25
-52
-128
-51
-173
-144
-147
-97
-64
-5
-42
-27
-125
-191
-96
-138
-34
-142
-196
-21
-44
-102
-30
-204
-205
-106
-2
-166
-78
-141
-114
-79
-132
-58
-33
-98
-122
-65
-15
-137
-193
-184
-8
-111
-140
-59
-100
-195
-10
-86
-23
-88
-155
-71
-143
-16
-7
-39
-28
-85
-26
-46
-146
-9
-123
-47
-136
-77
-13
-194
-83
-74
-6
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.41
-11 0.33
-12 -0.14
-13 -0.15
-14 0.08
-16 0.27
-18 0.57
-19 0.31
-2 -0.19
-20 -0.15
-21 0.41
-22 0.47
-23 0.1
-24 0.3
-25 0.28
-26 0.19
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.36
-30 -0.15
-34 0.15
-4 -0.57
-41 0.15
-42 0.37
-43 0.4
-44 0.15
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-6 -0.73
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 donor
-3 7 9 21 cation
-3 8 9 22 cation
-6 12 13 14 15 19 20 rings
-6 23 26 27 28 29 30 rings
-6 8 9 15 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B1F28700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.2595
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268162005022443296
-10483366 6 18337406950639944828
-10670039 82 18121500425874643820
-10763959 59 18195243317671143477
-1100329 8 18342454794731333554
-11059048 146 18341614883637502776
-1200032 147 18261970595180885752
-12107183 9 18264188293518223754
-12390115 104 18198918074446499963
-12788726 201 17903904901162938803
-13140716 1 18411696582376968027
-13617811 41 17690559010657165159
-13944108 23 17979080375037947277
-13965767 371 18189875639406988016
-14466204 15 17906161854731306491
-14790565 3 18263932214282441012
-14848178 96 18343294856153508169
-14950920 106 16951107565169314625
-15081414 286 17983301421641279159
-151778 21 18411136922320463873
-16988056 13 18125429826818527196
-20642791 178 18337105761652854634
-20642791 239 18265353745916596774
-21033648 29 18265041449768682281
-21458453 9 18190201108319008411
-21860390 5 17916020153347975318
-22122407 14 17843411683464945257
-23558518 356 18264196070961048674
-23559900 14 18270672048672098531
-24771750 20 18341067271508408790
-283562 15 17836912765768330235
-3178227 256 18195256524569407355
-469060 322 17832437766707979651
-5048184 11 18339923826332600465
-508706 21 18053946426678521396
-5252454 2 18340770441532594553
-5265222 85 17974589175577552180
-581034 39 18189620617049243372
-7808743 9 18264773336134776300
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.34
-12.66
-5.99
-1.55
-9.39
-1.62
-0.47
--13.48
--1.6
--3.77
--1.49
--1
--1.62
-0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1225.486
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2111784.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2111784.sdf
deleted file mode 100644
index f8cc6bcd0dbd88498c81cb63cb58baa825628b06..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2111784.sdf
+++ /dev/null
@@ -1,566 +0,0 @@
-10390073
-  -OEChem-10052120443D
-
- 63 67  0     1  0  0  0  0  0999 V2000
-   -2.3312   -1.8219    0.6071 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1331    5.3595   -0.2908 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7729   -0.5688   -0.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0796    0.5718   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2653   -2.0685   -0.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8841   -1.5941    1.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9531   -1.0926    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4659   -0.8936   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8862   -0.3883    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9359   -1.3038   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3409   -0.8167    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5058   -0.6558    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1803   -0.9304   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1347   -0.5941    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7178    0.6060    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2346   -0.9350    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9817    1.8332    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0946   -1.3410   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6957   -0.8577    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3987   -1.6568    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4249    2.1857   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8250    2.6704    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6296   -2.4186   -0.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.0177   -1.1953    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4735   -1.1701   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2897    3.3771   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1104    3.8618    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1100   -3.3392   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4471    4.2151   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5697   -1.1880    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1304   -0.0379   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3475   -0.0375    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9082    1.1126   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0167    1.1128   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0150   -2.1701    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8626   -1.4836   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3537    0.1573   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8059    0.7012    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5821   -0.6189    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2658   -1.0864   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0297   -2.3877   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4544   -1.8771    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9677   -0.2421    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5181   -0.6998   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8115   -0.3469   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3602   -1.9947   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7545   -1.4072   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0546   -0.5436    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5384    1.5433   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2534    2.4094    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7022   -3.0027    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9488   -1.8998   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4278   -1.1512    3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7241    3.6525   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0123    4.5145    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1455   -3.6554   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4860   -4.2377   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0691   -2.8403   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8363   -2.0792    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2876   -0.0096   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2110   -0.0375    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6537    2.0071   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6230    2.0083   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
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-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
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- 17 22  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 24  2  0  0  0  0
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- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10390073
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-223
-148
-185
-65
-204
-222
-202
-44
-150
-200
-250
-255
-245
-69
-210
-236
-199
-38
-95
-31
-195
-11
-234
-103
-84
-242
-55
-154
-50
-113
-61
-76
-66
-15
-198
-117
-160
-78
-64
-14
-81
-30
-79
-110
-251
-235
-52
-231
-92
-172
-146
-35
-17
-219
-90
-125
-224
-51
-4
-74
-197
-91
-220
-149
-56
-203
-225
-208
-32
-131
-126
-184
-3
-153
-112
-182
-177
-93
-105
-158
-124
-168
-62
-214
-173
-232
-59
-215
-249
-134
-87
-57
-68
-75
-156
-80
-213
-240
-22
-179
-193
-207
-6
-111
-244
-41
-180
-201
-217
-186
-39
-33
-127
-139
-94
-118
-151
-83
-25
-27
-243
-23
-70
-107
-254
-9
-188
-100
-88
-26
-5
-73
-183
-209
-89
-58
-226
-216
-101
-246
-181
-96
-227
-218
-253
-176
-138
-178
-141
-211
-130
-140
-165
-97
-191
-28
-142
-147
-256
-212
-20
-259
-258
-241
-108
-129
-152
-143
-29
-109
-248
-86
-233
-104
-128
-121
-123
-82
-171
-169
-114
-163
-115
-196
-229
-228
-106
-7
-133
-49
-77
-12
-36
-206
-257
-239
-137
-170
-16
-119
-34
-192
-47
-230
-174
-63
-162
-46
-252
-190
-136
-122
-85
-13
-221
-159
-37
-155
-132
-24
-43
-166
-205
-164
-194
-10
-157
-120
-161
-8
-247
-135
-54
-60
-102
-72
-67
-98
-238
-187
-167
-48
-145
-144
-18
-99
-2
-40
-116
-175
-42
-21
-53
-189
-19
-45
-71
-237
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 0.27
-11 0.27
-12 0.2
-13 0.27
-14 -0.01
-15 0.17
-16 0.05
-17 0.05
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.41
-21 -0.15
-22 -0.15
-23 0.51
-24 0.16
-25 -0.14
-26 -0.15
-27 -0.15
-29 0.19
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.57
-47 0.15
-48 0.15
-49 0.15
-5 -0.87
-50 0.15
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 cation
-1 4 acceptor
-1 5 donor
-3 5 6 20 cation
-5 1 4 12 14 15 rings
-6 17 21 22 26 27 29 rings
-6 25 30 31 32 33 34 rings
-6 3 7 8 9 10 11 rings
-6 6 16 18 19 20 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009E8A3900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6648
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.673
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10940486 97 17916579981324720823
-11062273 29 18042962275442109213
-11828532 37 18041005106580169666
-12516196 113 18411420600815980783
-12522641 24 17274818112107645976
-12633046 712 16986309362288060474
-12788726 201 18188485757571693411
-12838863 1 18187639186133495298
-13560911 43 17749105604862057052
-13617811 41 18411695478691302394
-13782708 43 17702662133855161726
-14068700 675 18060420218420919473
-14347332 77 18122063109329570122
-14400156 266 18130239176889242237
-14415361 192 17313365830648414108
-14725015 67 18261104193620609048
-14918310 93 18114730655589677228
-15198563 99 18265618684636170309
-15320295 40 17531236250446639920
-15357212 105 10230311967317726778
-15439362 3 18120935276729642413
-15961568 22 18408893941082199676
-15979999 66 18409443718070718061
-16992787 43 18335704995848419452
-16994733 274 14779259783670255615
-1813 80 18340477899152922147
-19319366 153 17531237349035992771
-21049683 271 18113899390444088885
-21403212 168 9007064551845250485
-21781055 127 8645934467387060890
-23522609 53 17559702605566634515
-23559900 14 18338514257285352411
-24771750 20 17829344818528051189
-25019877 29 17346883338339317494
-3534868 343 18262810553666737798
-5219985 9 18342172254865736969
-563151 248 10809345567833088185
-6004065 56 18339364170450329175
-9962374 69 18270395118610063655
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-676.36
-20.85
-4.37
-1.62
-18.91
-7.13
--0.37
--13.21
-6.85
--3.5
-0.78
--0.23
--0.46
--0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1460.775
-
-> <PUBCHEM_SHAPE_VOLUME>
-376.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL211378.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL211378.sdf
deleted file mode 100644
index 3ac2f9b7ababd40e01501bc5811aa82c4ebdef48..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL211378.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-10067064
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -5.6898   -1.6854   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6140    0.1752   -1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7321   -0.5533    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3331   -1.9532   -0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0111   -0.2458    0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1550    0.1713   -0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0058    2.1507    0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6553    2.1999    0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3796   -0.7514    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7904   -0.8204   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7518    0.1915   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3613   -0.6192    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8844   -1.0909    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5045   -0.3459   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5140   -1.0247    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1339   -0.2798   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9395   -0.4013   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8106    1.5143    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2946    0.0499    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6689    0.2035    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4040   -0.0884    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7747   -0.1703   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4148    0.4720   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8067    0.6295   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6797    0.7637   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8743    0.0595    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0885    1.4490    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532   -1.4085    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8759   -0.0777   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1418   -1.2919    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4766    0.0431   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0166   -0.8158    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2951   -0.4223    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9906   -0.5499    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5959    0.6014   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7869    0.8580   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7886    1.0951   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2608   -0.9627    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6664    0.7522    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6370    0.2842    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0299    1.9878    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7421    3.1618    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7506    1.7523    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 42  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 33  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 26 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10067064
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-5
-15
-4
-12
-13
-6
-7
-16
-11
-14
-8
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.02
-10 0.23
-12 0.12
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.4
-18 0.41
-19 0.12
-2 -0.57
-20 -0.14
-21 -0.15
-22 0.69
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.14
-27 0.47
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-4 -0.41
-41 0.15
-42 0.4
-43 0.4
-5 -0.55
-6 -0.57
-7 -0.62
-8 -0.9
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 8 cation
-1 8 donor
-3 6 7 27 cation
-5 1 4 10 11 17 rings
-6 19 20 21 23 24 25 rings
-6 6 7 11 17 18 27 rings
-6 9 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-00999C7800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.2653
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13840270312272050774
-10076449 9 17489870458393675651
-10087517 78 18334858286143398605
-10299344 5 18113053844442745534
-10391435 84 15338825500483887166
-10411042 1 17982445204002434263
-106641 1 16660371385639358673
-10730089 173 18341894078592961441
-10906281 52 17822306681764302534
-11315181 36 18113900490013465743
-11456790 92 17530681001174973480
-11719270 70 17417811708820219774
-11991303 11 16486967453308122964
-12082328 90 18341893004387186887
-12091667 2 18412826910721717971
-12166972 35 11167938065782426530
-12236239 1 18187362108818323155
-13288520 33 9727630605900936835
-13533116 47 17967805021567079258
-13668630 136 15051730898067709525
-13914758 101 18413390921647729290
-14251764 18 18040154032560381158
-14251764 46 18113897170304374442
-14849402 71 17749962170783923388
-14856354 85 18340488962873074079
-15183329 4 18343306959371309152
-15198563 99 16343433803846778840
-15419008 47 17275099527134338184
-15419008 91 17417513788091570224
-15461852 350 18341617052616924046
-1577012 14 18259701185774017475
-15849732 13 17132113559006471428
-195137 175 18040723588912222724
-20281389 69 16950279620429116756
-21095086 128 9727641609881663768
-21130935 74 17531249508963353714
-21150785 3 16272206384195014888
-21756936 100 18186804669603335635
-21792961 116 17131838646354680023
-22224240 67 15936412243069150059
-23081809 10 18187361043434487634
-23198884 109 18408606967471163995
-23559900 14 14979662338926092458
-23576562 1 18123193661128600068
-249057 3 18131630123405973261
-3178227 256 15140684674457665900
-394071 54 16877664556990214054
-4073 2 18260272953443776818
-4093350 32 18339358570705006154
-4339292 15 17488451040353870495
-437795 51 13695862602785594096
-44280117 145 17059766841118906525
-44555599 121 18113907078377792988
-445580 204 18335704918665244833
-445580 37 18343872099547191105
-5104073 3 16660932213662930872
-5385378 56 17676483900754661474
-54039377 194 11671483626985759069
-5758199 1 17967250897133030578
-5969126 39 13973688299849643667
-59755656 520 17603583058106519331
-6201320 215 18198898120108272400
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-514.02
-26.17
-1.5
-1.29
-27.96
-0.29
--0.04
-7.83
-0.28
--2.58
-0.23
-0.86
-0.02
--2.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1139.789
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL21156.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL21156.sdf
deleted file mode 100644
index 5cd9a64fcfee7d5eb5279787b30bc517dc678d2c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL21156.sdf
+++ /dev/null
@@ -1,252 +0,0 @@
-5494425
-  -OEChem-10052120443D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -4.3142    3.0826   -0.0028 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8889   -1.6507    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9339    1.1846   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2025   -1.0141   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3653   -3.3392    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2736    0.3732   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8173    0.1447   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6598    0.6651   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8565   -0.7109   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6203    1.2593   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2671   -1.5557   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7682    0.4178   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0894   -0.9691    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7494    1.1927    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8419    1.1749   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5724   -1.0018   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7167    2.6682   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0314   -2.9952    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0136    1.1004   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7116   -1.9934   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9626    3.2809   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0842   -3.8132    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1081    2.4989   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1724    2.1671   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1695   -0.7858    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8355   -1.5744    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8621   -1.5643   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4500    0.6863    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8390    1.3077    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3043    2.1941    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5992    0.6579   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3953    2.1742   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9299    1.2913   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1696    3.2977   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9787   -3.3873    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9581    0.5684   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0398    4.3637   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9795   -4.8911    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1136   -4.0263    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5494425
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.19
-11 0.03
-16 0.09
-17 -0.15
-18 -0.18
-19 -0.15
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.04
-23 0.19
-24 0.27
-3 0.03
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.57
-5 -0.54
-6 0.18
-7 0.01
-8 -0.15
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 5 donor
-3 3 4 7 cation
-4 6 13 14 15 hydrophobe
-5 3 4 7 8 9 rings
-6 10 12 17 19 21 23 rings
-6 5 11 16 18 20 22 rings
-6 8 9 10 11 12 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0053D69900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.9491
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.814
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198037314968666552
-10411042 1 17906172106860991758
-10493431 412 18340774728453554329
-10616163 171 18410577310126603542
-10967382 1 17762336912440396591
-1100329 8 18266180715787849209
-11833330 49 18264483073528254184
-12107183 9 18118394048239595842
-12173636 292 18339073800791533940
-12390115 104 18271261433896356785
-12553582 1 18122065570044832002
-12788726 201 18189617322914854762
-13052359 8 18408882927867972625
-13140716 1 17904482157578309971
-138480 1 16825588086604426179
-14081887 123 18268978951278940144
-14178342 30 18336530712681017426
-14790565 3 18267594506883940793
-15042514 8 18337113457390106755
-15230672 131 18192155885575584430
-15927050 60 18197215841874531519
-16087824 20 18410575086055970861
-16752209 62 18410566314514245730
-16945 1 18266179624428507399
-18785283 64 17544205878474136321
-19591789 44 18122629353189883518
-20510252 161 18343021103179667256
-20775438 99 16473136907450062887
-21236236 1 18413107255673311997
-22182313 1 18268449965811311919
-2334 1 18410856564357016355
-23366157 5 17467643597944468635
-23402539 116 18271237343604213167
-23419403 2 17274245283845286913
-23557571 272 18272102629490909412
-23558518 356 18261395610981788496
-23559900 14 17987233336042084512
-238 59 17033284811153003677
-2748010 2 18339093579311175527
-283562 15 18412258463294488963
-3091708 16 9271776382821392875
-335352 9 18266741458043996479
-350125 39 18410017671392442369
-352729 6 18267300928524943723
-5104073 3 18411415107985053880
-559249 180 18336262341660706202
-7164475 11 18336829818287520444
-7364860 26 17618784656800476251
-84936 182 17768241310940146568
-9709674 26 18343587335126730982
-9981440 41 18264767649761522945
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.24
-8.47
-4.35
-0.74
-10.13
-1.34
-0
--2.96
-0.03
--5.53
-0
-0.7
--0.16
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1001.578
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL212084.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL212084.sdf
deleted file mode 100644
index 7f6fba302cdd741b2fb04457063e12d0b6153eac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL212084.sdf
+++ /dev/null
@@ -1,331 +0,0 @@
-44414322
-  -OEChem-10052120443D
-
- 37 41  0     0  0  0  0  0  0999 V2000
-   -6.4153   -0.9389   -1.0329 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3165    1.7850    0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6510    1.8857    0.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7875    0.2126    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1709    0.6758   -1.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5130   -1.5703   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8954   -0.1846    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3585   -0.1805    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0129   -1.4587    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8490    0.5646    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9929    0.6735    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6496    0.1323    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6089   -0.8718    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9442   -2.4473   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2615   -2.1446    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0280   -0.5954    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3420    0.3242   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4284    1.2412   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7390   -0.8995   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7108    1.5642   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6762   -0.2774   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6142    0.6838   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5732    1.8263   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6565   -1.7561   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9926   -2.3269    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9033    1.1125    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6880   -3.4292   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8245    2.5899    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0234   -2.9133    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0955   -0.0159    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6097   -1.5139    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3643    2.2616    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1529   -1.7875   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0791    2.2024    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9205   -1.3285   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5878    1.1518   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7952    2.7851   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 21  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 22  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44414322
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-55
-42
-45
-46
-2
-56
-54
-35
-50
-24
-53
-18
-47
-44
-39
-43
-30
-27
-49
-17
-5
-48
-28
-57
-37
-26
-52
-33
-58
-36
-41
-34
-14
-8
-38
-25
-29
-23
-7
-13
-31
-12
-40
-21
-4
-32
-6
-22
-19
-15
-11
-9
-20
-16
-3
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.08
-10 -0.2
-11 0.29
-12 -0.15
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.4
-18 -0.15
-19 -0.11
-2 0.3
-20 -0.3
-21 0.04
-22 -0.11
-23 0.08
-26 0.15
-27 0.15
-28 0.27
-29 0.15
-3 -0.71
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 0.05
-5 -0.57
-6 0.32
-7 -0.18
-8 0.05
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 3 acceptor
-3 4 5 21 cation
-5 1 17 18 19 22 rings
-5 2 3 7 10 11 rings
-5 4 5 20 21 23 rings
-5 6 7 8 9 10 rings
-6 8 9 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A5B57200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.1188
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.936
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12540700331618748622
-10090160 65 18261386728773473915
-10366900 7 18343580746303813099
-10554248 39 18118380892290810935
-10591671 39 18409452517951850295
-10670039 82 18340494366094899692
-10753850 27 13326582822250758228
-10906281 52 18341342110976430683
-11488393 25 16916243056427678598
-11796584 16 13758068606317554300
-12236239 1 18333446534687605271
-12390115 104 17560528275013102465
-12954195 1 17417823802598292201
-13533116 47 15864620666478760992
-13540713 5 17984990284401704635
-13685833 64 13830133888710847420
-13782708 43 13758065321021202101
-13899415 154 18060700606797128617
-14251764 30 15051728707576346543
-14528608 73 18410292519065543820
-14767858 380 18412538842880225703
-14787075 74 18410005533846213875
-14790565 3 18342176652812326617
-14840074 17 17968099737147202900
-14931854 50 18270133404551243060
-15183329 4 18339936935548578278
-15196674 1 18199741467386149883
-15301273 46 12973881490888086066
-15575132 122 18187643574720179877
-15961568 22 17822011982240689356
-18335252 114 18186517705552834780
-19784866 140 15841554050388619050
-1979834 28 12324235040926459336
-20567600 234 15574721317306424782
-21049683 118 17604695820314760448
-21049683 271 18336827593806398837
-21150785 3 18187079590164533719
-21267235 1 18130784608171566935
-21298829 104 18186808010598067788
-21344244 181 16630533950875129750
-21344244 246 17631183987758170974
-21344244 78 17824516632007422416
-21365058 113 15554448534634999712
-21424621 283 16298942040707578749
-21637258 2 14045741504272420310
-21641784 216 18337959991044218853
-22122407 14 16298401170711710364
-221357 26 17846780706860625312
-2297311 6 17275106128683349721
-2303208 19 16056875857984313303
-23366157 5 18049164363047520658
-23522609 53 18058189274810506073
-23559900 14 18130497651825154481
-25147074 1 18128822932306749371
-3004659 81 18341611461361003186
-33382 64 14189582918574988188
-335352 9 18335425656651655214
-3472631 163 18262525909246476556
-34797466 226 18343027687332922573
-397830 11 16009048214451488841
-4073 2 18186804661098186875
-4325135 7 18410571773633664647
-4340502 62 16805323271245047763
-465052 167 10591757709990926712
-474 4 17749396992285052992
-513202 73 13038919815168003611
-5207 217 18334295396334830315
-53794403 172 18120654888532911252
-5486654 2 18342172272156713503
-59755656 215 17489870423005386967
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.25
-16.31
-2.06
-1.07
-2.43
-0.35
--0.13
--5.41
--7.07
--0.77
--0.03
--0.85
--0.14
--1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.586
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL212382.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL212382.sdf
deleted file mode 100644
index d909e63342145e18213d997676be25755bc9734c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL212382.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-10247543
-  -OEChem-10062121563D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.6990   -0.6859   -2.1930 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8410   -3.7540    0.6980 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9237    3.2677   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2054    0.1579    0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0568   -0.9128    1.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5002   -0.4575    2.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9198    2.3555   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4781   -0.8085   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2727   -0.5382    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6071    0.4550   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2960   -1.6339   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7879   -1.6279   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3910    0.1830    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1267    0.7434   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1815    1.3899    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4092    0.8528    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3576    1.4262    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9328    1.9785   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1509    1.4315   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5843    0.0966   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1447    3.4157   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3409   -0.9329   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2549   -0.1822    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7650   -2.2322   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6790   -1.4814    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4341   -2.5064    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8341    0.1676   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4217    1.0975   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7059    1.0690   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1070   -2.5311   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5422   -1.9697   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3547   -1.0894   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9286   -1.8464   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7592   -2.5845   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6683   -1.0767   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0522    0.6888   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5146    0.8945    3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4004    1.9394    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3576    4.3813   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4540    0.6048    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5741   -3.0302   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1996   -1.6954    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 13  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10247543
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-15
-17
-13
-20
-27
-22
-11
-5
-14
-19
-18
-16
-7
-12
-21
-6
-10
-8
-9
-26
-2
-28
-3
-4
-24
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-13 0.14
-14 -0.18
-15 0.05
-16 -0.11
-17 -0.15
-18 0.09
-19 0.17
-2 -0.19
-20 0.05
-21 0.33
-22 0.19
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.19
-3 -0.28
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.33
-40 0.15
-41 0.15
-42 0.15
-5 -0.34
-6 -0.34
-7 -0.57
-8 0.18
-9 0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 4 5 9 cation
-3 4 6 13 cation
-4 8 10 11 12 hydrophobe
-5 3 7 18 19 21 rings
-5 4 5 6 9 13 rings
-6 20 22 23 24 25 26 rings
-6 4 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009C5D7700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.1641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.107
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17028279133658920996
-11578080 2 17987779870014297361
-11582403 64 16669888950772352501
-11991303 11 9643857766492640984
-12156800 1 16536731083161143063
-12166972 35 18200012015465159951
-12363563 72 18187928309771863322
-12553582 1 18337686204406542750
-12788726 201 17345771818510429907
-128993 33 8502361244122326890
-13004483 165 18049136901131514286
-13009979 54 17917438600878905974
-13083527 12 18339063948600864896
-13911987 19 17608965271068162356
-14081887 123 15985102990155505419
-14114206 34 17243877661997596266
-14178342 30 16773804679586747979
-14251757 17 17676196975057789081
-14508693 111 16341145896422052535
-14848160 33 18333453144468369690
-16752209 62 16773250607715947149
-17138139 8 17195999784152420166
-17818456 19 17915194429154323825
-1813 80 18341059510090456298
-18915476 22 18042409199586520748
-20626108 58 18269535235068675227
-20645477 70 18187649166587828505
-21315764 21 18338496604827029645
-21731516 1 18119269289090402328
-23559900 14 16515677883784245172
-23598288 3 17176905257661614528
-23728640 28 16889769909233734592
-238 59 18115022047096474928
-238918 7 16682624087045344000
-392239 28 16914784155200912690
-46194498 28 16589173643247318814
-5161694 15 17022900138233910987
-59025328 239 18266433521309317861
-613672 6 18115580436143340402
-6823239 73 15338291167280192192
-7399639 24 17537163923247474905
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-494.73
-8.21
-3.33
-2.45
-4.01
-0.14
--0.63
--5.76
-0.88
--4.22
-0.85
-1.91
-0.31
--2.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1100.443
-
-> <PUBCHEM_SHAPE_VOLUME>
-270.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL212968.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL212968.sdf
deleted file mode 100644
index 5dd3f7c956b7fd9ad07d9e877954bda014f7cca7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL212968.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-9999342
-  -OEChem-10062121563D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    1.4213   -0.1884   -2.4348 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3875   -1.7473    1.8890 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9023   -3.5029   -0.1500 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5451    3.4280   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3398    0.0076    0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0959   -1.2356    1.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4906   -0.9189    2.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5482    2.7290   -0.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6789   -0.7517   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3974   -0.6763    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9566   -1.6062   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4957   -1.4065   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9341    0.6203   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4388   -0.1742    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3377    0.7460   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3845    1.3410    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4470    0.4381    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4689    1.1577    2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6504    2.0899    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8722    1.6735   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3931    0.3415   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7174    3.7336   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1471   -0.5587   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1514   -0.0643    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6606   -1.3616    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6562   -1.8559   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4130   -2.2574   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1528   -1.6793   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8427   -2.6255   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8412   -1.1663   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2210   -2.3667   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7876   -1.6091   -3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5917   -0.7991   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2107    0.4693   -3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7578    1.1538   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0709    1.2873   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3288    0.8496   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4855    0.3192    3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2961    1.6286    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8514    4.7631   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3542    0.6207    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4632   -2.5534   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 14  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9999342
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-16
-5
-10
-14
-9
-15
-7
-25
-13
-20
-27
-22
-18
-12
-21
-17
-11
-8
-19
-6
-4
-28
-24
-3
-2
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-10 0.01
-14 0.14
-15 -0.18
-16 0.05
-17 -0.11
-18 -0.15
-19 0.09
-2 -0.19
-20 0.17
-21 0.05
-22 0.33
-23 0.19
-24 -0.15
-25 0.19
-26 -0.15
-27 0.19
-3 -0.19
-37 0.15
-38 0.15
-39 0.15
-4 -0.28
-40 0.15
-41 0.15
-42 0.15
-5 0.33
-6 -0.34
-7 -0.34
-8 -0.57
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 5 6 10 cation
-3 5 7 14 cation
-4 9 11 12 13 hydrophobe
-5 4 8 19 20 22 rings
-5 5 6 7 10 14 rings
-6 21 23 24 25 26 27 rings
-6 5 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009893EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.1983
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.107
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17102304879422867933
-10764073 3 16301438060798999784
-11578080 2 16950861266185670052
-11582403 64 16744193951025409165
-12156800 1 16755441546870580181
-12160290 23 17615419056335786756
-12166972 35 18130210627956393359
-12363563 72 18262241019285422954
-12422481 6 17625862334177974945
-12553582 1 18339658753978450614
-13004483 165 18051390908463437790
-13009979 54 17703522029415197110
-13083527 12 18341599430914819096
-13911987 19 17537759794320594652
-14081887 123 15626227896744716651
-14114206 34 17461744817257271822
-14178342 30 16486986080707540699
-14251757 17 17749100115033535713
-14848160 33 18335426789267526314
-17138139 8 16910302691359784045
-17349148 13 17917990611481871007
-17818456 19 17772773601429213049
-1813 80 18343029856286183835
-18915476 22 18116719714509065661
-20028762 73 17333109533014986745
-20626108 58 18271509970900301315
-20645477 70 18262242251703705553
-21731516 1 18192456102976398872
-23559900 14 16805599312887389063
-23598288 3 17393926901264530184
-238 59 18189615132006656149
-238918 7 16755817502338194689
-392239 28 16413759774587331874
-5161694 15 17240480316769342587
-57527295 17 17968089820141367293
-59025328 239 18268970099050974613
-613672 6 18261950739694860338
-7399639 24 17538852786050630681
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.03
-8.51
-3.33
-2.53
-3.79
-1.21
--0.86
--6.66
-0.72
--4.01
-1.12
-1.85
--0.04
--1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1131.862
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213207.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213207.sdf
deleted file mode 100644
index b1f4a5ae596c3434394dd50d79476efecd5d395a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213207.sdf
+++ /dev/null
@@ -1,351 +0,0 @@
-11645208
-  -OEChem-10062121563D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -2.0735   -1.9480    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1438   -1.3325    0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6829   -3.5162   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4202    0.1596    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9398    2.5196    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8923    0.2863    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1683   -0.2593   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1366    1.6797    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7278    0.7107   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6980    2.6464   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9611    2.0967   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3823   -0.6758    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8295   -2.2765    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3396   -1.6851   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3677   -0.6869   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2674    0.7294   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5975   -2.9173   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5640    1.2267    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7039   -1.0083    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5382   -3.8018   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2220    1.6630   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5552    3.0162   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8933    3.3735   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1282    0.3841   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9323   -0.4461    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9741   -1.2170   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1992    2.0849    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8372    1.6088    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0290    0.7866   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6694    0.3186   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9179    3.6098    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9391    2.8344   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7652    2.0444    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2972    2.7824   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5194   -0.2579    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1595   -0.8289    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7970   -2.6558    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5501   -3.2025   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2250   -1.9547    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6441   -4.7934   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4256    0.2248    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1843    1.3582   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7825    3.7748   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1710    4.4243   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 13  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11645208
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-70
-8
-48
-39
-85
-9
-57
-92
-69
-14
-72
-76
-93
-34
-73
-10
-7
-27
-84
-88
-90
-22
-15
-20
-5
-81
-65
-6
-59
-3
-42
-35
-56
-36
-2
-63
-66
-71
-32
-68
-16
-21
-79
-30
-25
-45
-80
-29
-91
-28
-12
-60
-41
-46
-83
-4
-37
-52
-82
-64
-87
-11
-51
-58
-17
-86
-33
-38
-23
-24
-78
-13
-54
-67
-26
-94
-47
-89
-44
-40
-74
-19
-31
-75
-18
-49
-55
-50
-43
-61
-62
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.87
-12 0.37
-13 0.72
-14 0.36
-15 -0.05
-17 -0.15
-18 0.11
-19 -0.3
-2 -0.62
-20 0.16
-21 -0.15
-22 -0.15
-23 0.16
-3 -0.62
-37 0.4
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-44 0.15
-5 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 1 2 3 13 cation
-5 4 15 16 18 19 rings
-6 2 3 13 14 17 20 rings
-6 5 16 18 21 22 23 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00B1B11800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.663
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17474106497423846591
-10670039 82 17327475017222209292
-10871710 139 16967184886019940917
-11370993 70 18410570716924380297
-11725454 13 17676757696255791611
-12100795 323 18189333635655791077
-12403260 363 18411410739476175571
-12633257 1 18114453457777167264
-12769317 202 18265882584711829789
-12788726 201 17758943110429164282
-12978246 48 18337956812757311697
-13402501 40 18188770544115933933
-13583140 156 17894916247376411691
-13590594 115 17330279364172089291
-138480 1 17906735804159113567
-14251764 38 18408884040507225289
-14466204 15 18336539426790060786
-14468879 13 18260832643837903593
-14790565 3 17830461944793101892
-14957384 54 18261947548438758962
-15003188 8 18265036093839495208
-15081414 286 18124608482699226489
-17093844 170 18266173920923058584
-19930381 70 18410292476501103165
-20028762 73 18129652015919765590
-20567600 299 18269269071677183753
-20621476 13 18337955558584273076
-20775438 99 16764187487887019903
-21197605 99 18337678615658247179
-21860390 5 18198345043904304583
-22749437 52 18409732889079891281
-23227448 37 18411418449322176287
-23559900 14 18340483353054428299
-238 59 18411694366516006779
-25265897 201 17772773593002074997
-26353 1 16836597577980003983
-3014063 31 17545041502900331525
-3117164 225 18267566083618051536
-350125 39 18194693776225864275
-469060 322 16823353385071598938
-474 4 18339358561708083739
-5081480 168 17413062840062034279
-54672768 99 18408324384445989228
-5939293 188 18193274096371966090
-6328613 192 18260837025190244628
-6443956 14 18049726221862503324
-9981440 41 18337666511960288275
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.42
-9.18
-4.79
-0.94
-6.55
-1.24
-0.06
--6.76
--1.35
--2.25
--0.65
-0.89
-0.13
-0.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-978.249
-
-> <PUBCHEM_SHAPE_VOLUME>
-238
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213423.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213423.sdf
deleted file mode 100644
index db060096209b5e97b86c7c679bd990c01e46e63a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213423.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-10473563
-  -OEChem-10062121563D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -1.4055   -0.2676    2.4471 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1668   -1.6934   -2.0547 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7603   -3.5151   -0.0569 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4535    3.4285    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4863    0.0528   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2689   -1.1656   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7156   -0.8135   -2.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4848    2.6927    1.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7411   -0.7629    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5240   -0.6420    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6477   -0.0838   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5295    1.3786   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4523    0.7649    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2369   -0.8478    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9817   -1.9535    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5391    2.0998    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6887    0.5489   -2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6804    1.2435   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7781    1.6608    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2867    0.3287    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0810   -0.6051    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9929   -0.0431   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6540    3.7066    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4900   -1.3402   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5779   -1.9021    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2825   -2.2698    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3744    0.1463    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4176    0.7995    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6992   -1.7559    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3556   -0.8584    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7883    0.0130    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9061   -1.8754    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1322   -1.9790    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3275   -2.9053    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7763    0.4654   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0599    1.7297   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1638    0.6685   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8075    4.7244    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4162   -2.6258    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 27  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10473563
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-9
-6
-30
-24
-26
-19
-20
-4
-28
-2
-17
-12
-32
-3
-25
-7
-16
-10
-8
-21
-11
-22
-5
-18
-13
-14
-15
-23
-29
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.19
-10 0.01
-11 0.14
-12 0.05
-13 -0.18
-16 0.09
-17 -0.11
-18 -0.15
-19 0.17
-2 -0.19
-20 0.05
-21 0.19
-22 -0.15
-23 0.33
-24 0.19
-25 -0.15
-26 0.19
-28 0.15
-3 -0.19
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.28
-5 0.33
-6 -0.34
-7 -0.34
-8 -0.57
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 5 6 10 cation
-3 5 7 11 cation
-3 9 14 15 hydrophobe
-5 4 8 16 19 23 rings
-5 5 6 7 10 11 rings
-6 20 21 22 24 25 26 rings
-6 5 11 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009FD05B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.68
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.107
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-114674 6 16820823400142067299
-11578080 2 17895458281261529932
-11582403 64 16475666398152412008
-12156800 1 16048370998331295181
-12363563 72 18342180024277102023
-12403259 327 17982999069318711864
-12553582 1 18339377347605191491
-12788726 201 18336844012875183705
-13004483 165 18271514390558954853
-13083527 12 17987502883124935660
-13583140 156 17345463787650617102
-13911987 19 17036725663835996077
-14081887 123 18271521979686876776
-14251757 17 16010964551360116310
-14468879 13 16627968652645037544
-14787075 74 17975429210997885428
-21304303 282 17905300971987929101
-21452121 199 18267590289083105069
-21731516 1 18197521690421238821
-23419403 2 17903594727198886212
-23557571 272 17988652847770227212
-23559900 14 17985556546444849988
-23598288 3 17972917758746344729
-23728640 28 18194419800631350057
-238 59 15719960270769634714
-46194498 28 14346662525358133902
-463206 1 18117837918024990091
-469060 322 16770657924605674796
-5161694 15 14056721231867020470
-613672 6 18271801384511138791
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.45
-8.41
-3.43
-2.4
-5.73
-1.16
--0.61
--6.59
-0.43
--3.95
-1.24
-1.49
--0.22
--2.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1087.693
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213451.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213451.sdf
deleted file mode 100644
index f6835760aa664eec81eae86989fd401d67e64540..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213451.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-23647330
-  -OEChem-10062121563D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -4.7932    3.0424    1.1997 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4397   -3.0215   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3037    0.3661   -0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0843   -0.2037    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1483    2.1540   -1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0697    1.6680   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532   -2.8771    0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1939   -0.6553   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3834   -0.6340   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0923    1.3700   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7401   -1.7035   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5510    0.6027    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0511    0.4029   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0232   -1.6205   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8524    1.3649   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7359   -0.4198    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3991   -0.0238    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2394    0.4523    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9274   -0.1220   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5753   -3.6596   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6828   -1.0713    2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9341    1.6219    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6223    1.0476   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1257    1.9195    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6528   -1.3742    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9990    0.3895   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6469    2.1314   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5619   -1.0028    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4664    0.9719    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1627   -0.0851    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3175    0.2359    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3278   -0.7898   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5640   -4.7380   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9458   -1.0225    3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6440   -2.0793    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6766   -0.9203    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5489    2.3002    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5498    1.2800   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 12  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647330
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-2
-10
-6
-3
-5
-4
-11
-8
-9
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 0.14
-11 0.09
-12 0.27
-13 -0.15
-14 0.17
-15 -0.11
-16 0.05
-17 0.37
-18 -0.15
-19 -0.15
-2 -0.28
-20 0.33
-22 -0.15
-23 -0.15
-24 0.19
-25 0.15
-26 0.15
-27 0.15
-28 0.4
-3 0.33
-31 0.15
-32 0.15
-33 0.15
-37 0.15
-38 0.15
-4 -0.85
-5 -0.34
-6 -0.34
-7 -0.57
-8 0.05
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 donor
-4 3 4 6 12 cation
-5 2 7 11 14 20 rings
-5 3 5 6 10 12 rings
-6 16 18 19 22 23 24 rings
-6 3 8 9 10 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0168D46200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.2487
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.56
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 12757737338404111033
-10692045 39 18057604265989480610
-11370993 70 18341056233352123893
-11640471 11 18339653260978724197
-12107183 9 18335415725959110778
-12128747 34 17416970531006240466
-121448 382 18131351917084185923
-12422481 6 17970340426054410160
-12633257 1 18334572439147754726
-12788726 201 17977112575636532683
-13103583 49 17458633280448727128
-13583140 156 17060056003908163574
-13965767 371 18116723911077118861
-14178342 30 18410293652942789022
-14251764 30 13623540025675270992
-14739800 52 18055627572038025888
-14951699 99 18130213982880025584
-15238133 3 18272651234354068128
-15420108 30 18267293232387115679
-15537594 2 17676483939752011026
-15842332 3 17970637504705297358
-173720 79 18410012148164421267
-17780758 139 18268127886625131594
-17818456 19 18411138030822777440
-1813 80 17240202102216505806
-20510252 161 18055093183405599831
-20554085 129 17988066791435897657
-20642791 105 18337385050322302359
-20715895 44 18119249459580558533
-212916 134 18272368650673908009
-21304303 282 18059274501825084735
-21403212 168 18116699743127163891
-21427221 339 18260274065966049252
-235170 7 15051735248812174769
-23522609 53 17968957391547778028
-23557571 272 17558292035522934983
-23559900 14 17987817232424609998
-2838139 119 16056302952402396936
-3117164 225 18410847768564447560
-341906 21 18059860605567461360
-445580 182 18339623600066512490
-469060 322 18126033635428351811
-474 4 18266754480553200889
-495365 180 17346046584442269822
-5104073 3 18188203325275886792
-513202 73 17316747786723282506
-5171179 24 17547563786674270958
-56633871 153 18116134620189907578
-6328613 192 18338251426919968604
-6992083 37 18187650253314800943
-7064713 232 18411979148327495552
-84936 182 17984994700129172921
-9849439 229 18198925633863975401
-9981440 41 18342177735455620771
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-455.86
-10.51
-3.19
-1.89
-8.22
-2.13
--0.39
--4.21
--7.47
--2.96
-0.26
-1.92
--0.67
--2.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1014.393
-
-> <PUBCHEM_SHAPE_VOLUME>
-247.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213505.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213505.sdf
deleted file mode 100644
index 00374c499d92b5c2c1eadecb702d6efe17ea508a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213505.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-10409523
-  -OEChem-10062121563D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    8.0006    0.9255    1.8397 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1238    0.3783    0.0669 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1697   -1.1651    1.2654 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6569   -1.7098   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6217    0.1118   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8287   -0.5269    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2958   -1.9751   -0.4976 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0963   -0.2339    0.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1033    0.1648   -0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9169    2.1754    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5509    2.2358    0.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3117   -0.7487    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7323   -0.8250   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6846    0.1960    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5516   -0.6006    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7626   -1.0349    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4808   -0.3885   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3825   -0.9607    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1007   -0.3145   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8888   -0.4098   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7237    1.5360    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3565    0.0367   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7416    0.1983   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4995   -0.0689    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8326   -0.1840   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4206    0.4022   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8232    0.5674   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6627    0.6694   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9827    0.0890    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0170    1.4598    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3964   -1.3166    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8943   -0.1619   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9683   -1.1861    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5265   -0.0287   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1533   -0.7494    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4370   -0.3566    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1176   -0.4964    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5728    0.5039   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7814    0.7794   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7276    0.9569   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9561    2.0015    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6238    3.2100    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6473    1.7863    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 30  2  0  0  0  0
- 11 21  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 36  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 38  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 39  1  0  0  0  0
- 28 40  1  0  0  0  0
- 30 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10409523
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-14
-16
-21
-7
-20
-19
-11
-6
-4
-18
-22
-17
-23
-5
-3
-12
-13
-8
-10
-2
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 -0.62
-11 -0.9
-12 0.05
-13 0.23
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.4
-21 0.41
-22 0.12
-23 -0.14
-24 -0.15
-25 0.69
-26 -0.15
-27 -0.15
-28 -0.15
-29 1.16
-3 -0.34
-30 0.47
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.02
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-5 -0.57
-6 -0.55
-7 -0.41
-8 -0.55
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 cation
-1 11 donor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-3 9 10 30 cation
-5 4 7 13 14 20 rings
-6 12 15 16 17 18 19 rings
-6 22 23 24 26 27 28 rings
-6 9 10 14 20 21 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-009ED63300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.6476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18040152924580196542
-10391435 84 15625933270504507246
-11135926 11 16877935045129865443
-11315181 36 18113621214344847295
-11456790 92 17530967981856671632
-12082328 90 18342174475480315423
-12089408 11 18113900480779992166
-12838862 33 15841260481248155006
-13885169 127 18342739606770415243
-13914758 101 18411421695968941602
-14118638 360 15123521285358690266
-14251764 18 18040998445038088886
-14251764 46 18040434400015836506
-14344974 52 17917986201500042997
-14444916 359 14634868630617657528
-150020 25 17346883329633356600
-15131766 46 17698431463195749600
-15183329 4 18412834581200849813
-15198563 99 16486706761705018625
-15328684 2 18189043210077993136
-15352257 5 11169908386118556272
-15419008 47 17346876736842994024
-15419008 91 17632565063849724864
-15461852 350 18271811254371864678
-15510794 2 17346883355324072279
-1577012 14 17168433765551489846
-15849732 13 17203610397428895765
-17093844 174 18130788975778870899
-20554085 129 17988916769959865722
-21095086 128 9655581812261710328
-21130935 74 17313673762649360122
-21150785 3 12391511984144549600
-21792961 116 16988568974262381638
-23559900 14 17024032751074534396
-2835820 82 17314498237815878602
-4073 2 18187654608807998955
-4093350 32 18339078195023664874
-4339292 15 17631724002728604207
-437795 160 18339916129672390387
-44280117 145 17059769027557927589
-44555599 121 18040444312326122380
-44802255 64 17632855301334601501
-44880568 143 17560531624349543776
-5381727 24 17458347455851813515
-5758199 1 18040154015496758131
-5969126 39 14117523104287167963
-6201320 215 18269550542417378385
-67123 10 8502652615378907810
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-553.94
-29.93
-1.49
-1.39
-23.12
-0.06
-0.13
-5.2
-5.46
--0.89
-0.13
-0.01
-0.29
--3.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1231.961
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213618.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213618.sdf
deleted file mode 100644
index 35ee9aed88536e0bad652fcaaaa0a894c5949c3b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213618.sdf
+++ /dev/null
@@ -1,419 +0,0 @@
-16043304
-  -OEChem-10062121563D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-    5.4164    0.9220   -1.7537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6879    4.7653    0.8453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6480   -0.6237   -0.8072 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1339   -0.8491   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0425   -1.7366    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1249   -3.5110   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3482    0.4368   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6835    0.1333    0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9815    1.8254   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3851   -1.8395   -0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.3677   -0.9845    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7893   -3.3208   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9622    0.4692    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9859   -1.2339   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3963    1.3843   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1418    0.8552    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3224   -1.2236    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0011    2.7178   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7466    2.1887    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6072   -1.6442    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1762    3.1200    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6755   -0.9254    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9925   -1.4713    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0774   -0.5982    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0345   -1.3085    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6548    0.7452   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3360   -0.8937    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9962    2.6008   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3866   -1.4656   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3926   -1.0670    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4228   -1.3847    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7503   -3.7545    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0719   -3.8796   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9012   -2.0555    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8015    0.1425    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8238   -3.1417   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3179   -4.5095   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3350    3.4455   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1037    2.4878    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0912   -2.0578    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4484   -1.7345    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8095   -2.1437    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1609   -1.3916    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9634    2.0619   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2919    3.0876   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5050    3.3770   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4456    1.9596   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 24  2  0  0  0  0
-  7 26  1  0  0  0  0
-  8 26  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 40  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16043304
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-30
-21
-86
-109
-146
-88
-129
-79
-128
-57
-91
-45
-13
-43
-117
-51
-85
-49
-50
-144
-46
-140
-119
-74
-75
-61
-131
-97
-65
-34
-67
-62
-39
-81
-93
-20
-33
-66
-56
-110
-84
-90
-99
-111
-82
-102
-98
-6
-126
-41
-103
-72
-76
-23
-69
-143
-142
-27
-105
-124
-35
-112
-77
-54
-83
-101
-7
-22
-68
-123
-38
-89
-133
-58
-4
-141
-92
-12
-107
-44
-48
-137
-10
-116
-87
-28
-108
-60
-122
-37
-104
-1
-96
-17
-16
-71
-55
-42
-138
-36
-132
-106
-115
-148
-70
-29
-135
-53
-139
-59
-125
-25
-15
-47
-118
-127
-121
-40
-9
-114
-24
-31
-32
-63
-73
-95
-14
-100
-145
-80
-18
-120
-52
-134
-136
-5
-64
-130
-94
-147
-3
-26
-11
-8
-78
-113
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 0.3
-11 0.14
-12 0.27
-13 -0.14
-14 0.71
-15 0.18
-16 -0.15
-17 -0.05
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.18
-22 -0.01
-23 -0.15
-24 0.36
-25 -0.15
-26 0.72
-27 0.16
-28 0.37
-3 -0.08
-34 0.37
-35 0.15
-36 0.36
-37 0.36
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-5 -0.73
-6 -0.99
-7 -0.62
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 9 donor
-4 7 8 9 26 cation
-5 3 17 20 22 23 rings
-6 13 15 16 18 19 21 rings
-6 7 8 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00F4CD2800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.4931
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18189346822138449358
-10763959 59 18410855442985495348
-11595378 159 16153694423604093405
-12166972 35 17703510991534025450
-12403259 415 18187369796741393011
-12422481 6 15358518762933090671
-12596602 18 15791731944645364537
-12616971 3 17203326681101722551
-13533116 47 18413113852748821347
-13561361 72 17822559534958205709
-13583140 156 18340499974620854378
-13878862 14 18338216211622921333
-14068700 686 17906177600081972163
-14251764 38 18412545384279597273
-14739800 52 17823118083070574361
-15183329 4 17203892972523635729
-15419008 47 18188493467043231989
-15629462 23 17550101459706148838
-15975801 100 16591962876793393452
-16067690 210 16298384639361781021
-17844677 252 18341338795061315347
-21033648 29 18260823825842744121
-21133410 127 18043243754814676660
-21279426 13 18262233309908784461
-21315764 268 18409164407667106359
-21344244 78 18200585896653733714
-21388113 180 18265606757517412665
-21475661 188 18335691784481206432
-22289505 5 18412265017535648462
-23559900 14 18411699859373614050
-23569914 2 17684600560005480901
-249057 3 18202563956378934254
-2838139 119 18338503223266254173
-3044373 193 18342740723931598967
-328310 1195 18411975841329310645
-3459 39 17023450964111789165
-34797466 226 18412266130064566739
-394071 54 14056721274753364364
-4144715 1 18334023778577252003
-44317340 157 18343578556361069267
-44555599 121 18059305249717496465
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-553.04
-16.14
-4.31
-1.65
-21.08
-2.9
-0.25
-3.7
-2.94
--6.65
-0.05
-0.2
-0.58
-3.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1152.402
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL213743.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL213743.sdf
deleted file mode 100644
index cda765e9c8fba0bafd070bf96b273d0d3724468b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL213743.sdf
+++ /dev/null
@@ -1,324 +0,0 @@
-44414347
-  -OEChem-10052120443D
-
- 47 51  0     0  0  0  0  0  0999 V2000
-   -7.0124    0.5339   -1.4761 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2090    0.4206    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3739   -1.2644   -0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0334   -1.4969    1.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3529   -1.6747    1.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6051    0.7237    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0273   -1.0254    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3032    0.9366    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5563    0.1813   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9776   -1.5674   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3393    0.3280    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8967    1.0821    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6793    1.4156   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1580    1.4119   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5642    0.1794    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5468   -0.4024    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9288    0.1431    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5803    2.1664   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2862    2.3408   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6654   -0.6420    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2789   -1.7792   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9904   -0.4284   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0818   -1.3004    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3576    0.6115   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2417   -0.8937   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8706    0.3018    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7462    1.8097    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0064   -1.2518   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1959   -1.5619    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6227    1.9383    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3268    0.3238    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3903    0.7164   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5860    0.3887   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8401   -2.6536   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7097   -1.1445   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6705    2.3033   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2414    1.2992   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1620   -0.6945    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3490    2.8870   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0536    3.1784   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1714   -2.8651   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3218   -1.5905   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0960   -1.3252   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5642   -2.1647    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0393   -2.1854    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7607    1.4247   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2128   -1.3667   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44414347
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-24
-10
-8
-20
-25
-23
-18
-21
-11
-15
-22
-3
-19
-4
-6
-17
-14
-5
-9
-12
-2
-13
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.08
-10 0.27
-11 0.05
-12 -0.14
-13 -0.14
-14 0.32
-15 -0.18
-16 -0.2
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.81
-20 0.29
-21 0.27
-23 -0.15
-24 -0.11
-25 -0.11
-3 -0.81
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-44 0.27
-45 0.15
-46 0.15
-47 0.15
-5 -0.71
-6 0.27
-7 0.27
-8 0.41
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 3 cation
-1 4 donor
-1 5 acceptor
-5 1 22 23 24 25 rings
-5 11 13 14 15 16 rings
-5 4 5 15 16 20 rings
-6 11 12 13 17 18 19 rings
-6 2 3 6 7 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A5B58B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.4127
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.013
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-106641 1 13973957727886011538
-10669705 162 18129948858109872831
-10670039 82 17168137915440507277
-10917259 69 18054506899127565745
-11796584 16 18113615733138481058
-12011746 2 18334855017598932907
-12166972 35 17203607120627331833
-12236239 1 15554447422243614072
-12516196 113 18341891909339214328
-12596602 18 15410890769401545602
-12895836 83 13912327910124963289
-12954195 1 18337388236987777293
-13402501 40 18411422808619243790
-13533116 47 17561360716720467904
-13540713 4 17606411105087015393
-13668630 136 18202281420439286487
-13673619 4 18060139813202340408
-13685833 64 18131070437337624362
-13782708 43 17989483017666701102
-13914758 101 17346604050017748993
-14202776 33 15575265490280059397
-14251764 18 14261345882283324464
-14294032 229 17242162449539095013
-14790565 3 17399233049543289092
-14856354 85 15502380041559661699
-14931854 50 18041848311850741994
-15048467 5 14851601077119107289
-15131766 46 15910483684417950273
-15183329 4 18187643583462614041
-15198563 99 18261388884926912813
-15475509 8 18261393313085043069
-15510800 12 17988096525410741558
-15849732 13 18342172293335826615
-16994733 274 13695863727417854229
-1768 4 11674890982526726382
-19784866 240 18273220802255655641
-20105231 36 17967541181694756075
-20567600 75 18272084989801859013
-20735858 18 11887955466896376637
-21150785 3 15357696405697795739
-21267235 1 18114463457484184697
-21279426 13 18260256461312295693
-21304303 64 12829495852172991622
-21307412 95 18409457980913374094
-21344244 78 15482666863162354482
-21637258 2 17418090997283341106
-21641784 216 16588019061459197268
-21682296 61 18131077004105470743
-22079108 93 9367345942008044145
-22122407 14 13623541112301665918
-221357 26 18411135827531129800
-2215653 11 18411415120141922139
-23522609 53 16154269395482570165
-23559900 14 18336261357342964913
-23569943 247 18198345052579407939
-23576562 1 17241612895967776111
-2838139 119 12179843939983063070
-29717793 49 18335701667464763468
-3004659 81 17894910750208382852
-335352 9 18041271150066231605
-34797466 226 18334295405410412468
-3633792 109 18273493472897718777
-392239 28 9583516555669836727
-4340502 62 10231761101645305905
-437815 12 18412545413995987565
-445580 126 12396298193073593644
-465052 167 17489590069648006580
-474113 269 16271924857568057357
-5104073 3 13398048977131725639
-5718773 13 18198343962601654790
-59682541 35 10015576234226449861
-59755656 215 18261106361697846067
-6138700 20 18408039598418492071
-6328613 192 17603304890518403197
-7237137 82 17095793335550525493
-9980921 221 18264213521740266093
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.41
-20.06
-1.96
-1.29
-2.8
-0.26
--0.08
--9.83
--8.98
-1.3
--0.3
-0.17
--0.24
-2.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1092.989
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL214198.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL214198.sdf
deleted file mode 100644
index 2f7f597b5bb1b453d8f7e61a75b67360da23c836..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL214198.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-23647348
-  -OEChem-10052120443D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    1.6550   -0.7089   -2.2158 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2748    3.5570    0.8005 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2585   -0.3069    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2226    0.5695   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0992   -0.5910   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1086   -1.7651    1.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7474   -2.9495    1.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8118    1.8294    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1173    0.7242    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3253   -1.6760    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9205   -1.1118   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9859   -0.5697    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9941   -1.9252    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0623    2.3767    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0614    3.0031    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0949   -1.1115    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0104   -2.5460   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2443   -2.2760   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2825    0.1745   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4548   -3.0420    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0521    0.3298   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6955    1.2647    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8779    2.5102    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2345    1.5752   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6474    2.6654   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1614    1.4552    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5664    0.1347    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5840    1.5719    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7813    3.1400    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7680    2.8259    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8135    3.7791    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1277    2.6569    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6716    3.4557   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4845   -3.4326   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7256   -2.9334   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9063   -3.9213    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0690   -1.4657    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8767    1.1649    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0547    1.6958   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7894    3.6352   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 11  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 20  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 26  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647348
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-61
-36
-43
-37
-21
-46
-18
-59
-48
-38
-26
-57
-44
-8
-30
-71
-35
-53
-66
-20
-22
-62
-7
-42
-55
-10
-40
-33
-41
-54
-72
-52
-16
-58
-32
-70
-2
-49
-47
-4
-14
-64
-39
-56
-63
-9
-68
-45
-24
-51
-50
-28
-25
-29
-67
-13
-23
-34
-65
-69
-31
-12
-6
-11
-60
-17
-5
-27
-15
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.19
-10 0.05
-11 0.14
-12 -0.18
-13 -0.05
-16 -0.2
-17 -0.15
-18 -0.11
-19 0.05
-2 -0.19
-20 0.14
-21 0.19
-22 -0.15
-23 0.19
-24 -0.15
-25 -0.15
-27 0.15
-3 0.33
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-5 -0.34
-6 0.3
-7 -0.71
-8 0.18
-9 0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 6 donor
-1 7 acceptor
-3 3 4 9 cation
-3 3 5 11 cation
-3 8 14 15 hydrophobe
-5 3 4 5 9 11 rings
-5 6 7 13 16 20 rings
-6 19 21 22 23 24 25 rings
-6 3 10 11 12 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0168D47400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.8354
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-48.256
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18339654433721710923
-10165383 225 16881650294640194686
-10498660 4 18127695039783065877
-10764073 3 16408432340214127806
-11582403 64 17056660819528547120
-11640471 11 18116990185773964654
-11725454 13 17055825216413924328
-12156800 1 12240878048978059697
-12403259 327 17173522094853268497
-12788726 201 17917427674998634449
-128993 33 18266485181207868469
-13134695 92 17824536379423159398
-13583140 156 17606970478086617689
-13965767 371 17261864452072263051
-14123250 116 18271256031122871457
-14787075 74 17831585649454379623
-14955137 171 17978529549798113242
-17357990 137 18268157461110587303
-17980427 23 18057304124857528274
-1813 80 17901106317874546206
-18981168 100 17750535020525632754
-19319366 153 18046603866960527271
-20465049 17 17909025081999822693
-20510252 161 17395302768194075438
-20600515 1 17771336479496184922
-20642791 105 17177411449269025242
-20715895 44 17977930308183495677
-2132832 1 18122589874209487263
-21864079 5 18272380737149910833
-22749437 52 18189047762547711645
-23559900 14 17775290417471848583
-312423 11 18411426081420993395
-35225 105 16593106751074624544
-469060 322 17609231387256873539
-474 4 18041834129293269430
-513532 50 16692725339330168461
-539174 4 18261104166921721390
-5895379 119 17774166686576283016
-6992083 37 18049427150489267779
-7097593 13 18046625608010516179
-7615 1 18340199709483288251
-84936 182 18266731557954000824
-9981440 41 17902497513552174362
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-475.04
-7.11
-4.25
-1.81
-4.58
-0.91
-0.33
-3.81
--0.67
--1.92
--1.25
--0.37
--0.05
--3.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1058.865
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL214253.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL214253.sdf
deleted file mode 100644
index df2e6f04219427a7fcdbab1d62ccc8d9c1d5e808..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL214253.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-4369491
-  -OEChem-10052120443D
-
- 37 41  0     0  0  0  0  0  0999 V2000
-    1.6261    3.0033   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9241    2.3198    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1191    0.8588    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6195   -2.2656   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7044    3.0356   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1976   -0.0700   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3073    1.0106   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6031   -1.3418   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6191   -0.2677   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0724    0.8101   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6449   -0.4420   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8451   -1.6468   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7941   -1.5505   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5423    2.4538   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7247    2.1182    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7476    0.5815    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0764   -0.6477   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1265   -2.2121   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0359    0.0317    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2207   -1.3463    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7665   -0.7472    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7682   -0.7475   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1471   -0.9461    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1488   -0.9464   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8383   -1.0457    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1879   -2.5641   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4832   -3.2670   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6285    1.6592    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8532    4.0385   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2682   -3.2879   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2256   -1.7615    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2432   -0.6711    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2462   -0.6717   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6841   -1.0232    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6871   -1.0237   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9133   -1.2004    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8125    1.7819    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3 19  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 35  1  0  0  0  0
- 25 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4369491
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.09
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 -0.15
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.27
-28 0.15
-29 0.37
-3 -0.53
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-4 0.03
-5 -0.49
-7 0.09
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 4 6 8 9 12 rings
-5 5 7 10 14 15 rings
-6 17 21 22 23 24 25 rings
-6 6 7 8 10 11 13 rings
-6 9 12 16 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-0042AC5300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.493
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.088
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410575067615247431
-10670039 82 18262253131821042740
-10688039 33 18113901550237599909
-10906281 52 18338537294803943763
-10967382 1 18338797939252552836
-1100329 8 18266459999835594042
-11796584 16 17022901276585218771
-12166972 35 17749112184181736150
-12236239 1 17775287192537126955
-12403259 226 18268706105165865792
-12516196 113 18411981377515826827
-12553582 1 18411691097777219947
-12788726 201 18334288734613578090
-12838862 33 18266724957143810644
-13140716 1 18122629619504288338
-13544653 18 18408045100065688151
-13583140 156 14333124122863447139
-13862211 1 18411133645281743214
-14347332 77 18126853699072508430
-14787075 74 18334016103227892834
-14790565 3 18339371836956812097
-14840074 17 18131349734539271214
-15196674 1 18338516335774807524
-15927050 60 17621040189320822980
-16087824 20 18194682559022475149
-17349148 13 17968101889041848970
-17357779 13 18335409167491347733
-17492 89 18194399983816529930
-1813 80 18200609028798502255
-18222031 100 18342164588164808923
-19319366 153 18114178666371722210
-19427546 62 17474392370441943121
-200 152 18411978053279679111
-20028762 73 18130784611581117015
-21029758 11 18410852170188500809
-21236236 1 18340206293657778993
-21267235 1 18410863135915656534
-21641784 216 18114760251892381476
-21792934 111 18339910537519008272
-22182313 1 18264744684318702701
-23175994 123 18333453153643671623
-23352939 185 18272936028823176856
-23402539 116 18341609291785138815
-23557571 272 18200881677786230926
-23559900 14 18261949764636725561
-23569914 152 17186978914233651991
-23845131 108 17261888649950397785
-24771293 8 18129935814764115424
-25147074 1 18340785796447320761
-283562 15 18337108964785347249
-2871803 45 18334573516905354378
-314194 84 18412544331579845947
-329604 57 18261115170754560126
-335352 9 18410854348760508037
-34934 24 18192711146835250113
-350125 39 18412266133911219057
-5104073 3 18339638915872482258
-5283173 99 17968929778432417869
-57527295 17 17970040341776028127
-8863177 126 17824557489841924627
-9709674 26 17838335181721877662
-9849439 229 15334661478414520579
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-486.92
-12.02
-2.81
-0.85
-0.9
-2.12
-0
--5.38
-0.01
-0.81
-0
--1.11
--0.21
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1133.899
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL214329.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL214329.sdf
deleted file mode 100644
index 9f40758e7943c0035514e66d6185c56e14d228a7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL214329.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-23646624
-  -OEChem-10062121563D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-   -4.0669   -1.0419   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0452    0.4140   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6472   -0.7377    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4202    0.7196   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4093    2.9443    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0930    2.6396    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1573   -2.1949   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2927   -2.2658    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2972   -2.2484   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3781   -3.4893    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3827   -3.4719   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5257   -3.5369   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6889    0.2744   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4357   -1.1248   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8410    1.0512    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2069   -1.0431   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1263    1.1701    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5995   -1.4265   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4886    0.7157    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9423    0.1573   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7609    0.9696   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6625    2.4339    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9727   -1.1531   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3800    2.0675    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7061    0.2837    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5359    2.2105   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2014    2.0792    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4264    0.8385    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2561    2.7653   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8086   -3.0806   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9372   -2.3088    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6794   -1.3702    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6770   -1.3493   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9419   -2.2730   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9859   -4.4000    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7280   -3.4760    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7356   -3.4465   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9908   -4.3817   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1807   -2.6978   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0708   -4.4561   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9405   -2.0816   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4650   -1.5132   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0632   -1.4401    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0736    1.0187    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0336    2.2473    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7138   -2.5127   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6789   -1.1880   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5961    1.0234   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2682    1.2319    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9922    0.4160    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4782    3.1459    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7542   -0.6664    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1420   -0.9127   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1042   -2.2327   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8507   -0.6710    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3413    2.7542   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1134    3.6466   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3481    0.3061    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0928    3.7310   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 13  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 24  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 57  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 41  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 56  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23646624
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-29
-53
-46
-37
-21
-58
-65
-47
-35
-26
-41
-20
-12
-43
-38
-7
-48
-17
-49
-45
-40
-18
-15
-36
-10
-60
-22
-39
-14
-25
-63
-57
-42
-61
-64
-62
-19
-28
-55
-50
-13
-52
-24
-8
-32
-11
-44
-33
-31
-23
-6
-4
-5
-9
-59
-30
-34
-54
-56
-16
-2
-3
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 0.05
-13 0.11
-14 -0.3
-16 0.37
-17 0.37
-18 0.27
-19 0.27
-2 -0.84
-20 -0.15
-21 0.1
-22 0.16
-23 0.27
-24 0.72
-25 -0.15
-26 -0.15
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.81
-4 -0.57
-41 0.15
-5 -0.62
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.15
-59 0.15
-6 -0.6
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 3 cation
-1 6 donor
-4 4 5 6 24 cation
-5 1 13 14 15 20 rings
-6 2 3 16 17 18 19 rings
-6 21 25 26 27 28 29 rings
-6 4 5 13 15 22 24 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0168D1A000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.7557
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.793
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10939801 23 18339078298318260964
-11014199 57 17834953453285570278
-11524674 6 17418089910350615358
-117089 54 17973453388212921299
-11756154 5 18115028644525243867
-12838862 33 18338215116897052497
-13402501 40 18342459227079164334
-14117953 113 18334572413526287869
-14279260 333 17967249780985294938
-14289585 56 17022893536901092780
-14394314 77 18337956679603100729
-14461889 52 18271235111165263840
-14647877 51 17982739575826821182
-14659021 117 18053363672630930859
-14674994 50 17632573889991732718
-14725015 67 18339360864111371299
-14866123 147 18340483456440287079
-15001296 14 18187638171872263274
-15183329 4 18335136479870265498
-15274700 242 17969202483492209234
-15322534 239 18260547835729889394
-15347590 135 12031495631734530797
-15361156 5 18337677545979139222
-15439362 3 17688867537268631237
-15927050 60 17980478963204318357
-16110190 28 18412265068664046380
-16628084 112 17752197293788139738
-16719943 64 18408885126807390986
-17492 89 18047756180672633667
-17627616 140 18043243535638819251
-18681886 176 18408879637865697096
-19958102 18 18334288764725821702
-20775438 99 16401649973011089911
-21133410 171 17116854661449756174
-21133410 90 16844447309771814467
-21267235 1 18334581256805758529
-23559900 14 18339918341601906632
-3004659 81 18186518817585685320
-335352 9 18409446982129402605
-3383291 50 18335982068874185163
-338550 245 18335424586323629132
-3882209 13 17046790571933572142
-397830 11 17845355787426038888
-4073 2 18334296509395881682
-4625314 4 18411702094112062956
-5085150 59 18270670983568168914
-5265222 85 18340492257038578014
-5364581 5 17911781781327314552
-559249 180 18409446964485335373
-57676310 188 18188494541777306818
-6138700 20 18410572907953728767
-6437827 68 18411140242483047414
-70251023 43 17114937250609361619
-999808 66 17895487989633757377
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-566.92
-16.07
-4.33
-0.91
-24.5
-1.91
-0.02
-1.27
-0.17
--3.46
-0.31
--0.2
-0.59
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1224.23
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2151321.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2151321.sdf
deleted file mode 100644
index b263d860d64e73df7f415f6f5c7dcc3852ee3920..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2151321.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-59627005
-  -OEChem-10052120443D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-   -2.8977   -4.0579   -2.3676 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4918   -1.6178    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2357    1.8331   -0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2857    1.0914    1.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9984    1.2885    0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8605    3.8308   -1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3663   -0.3452    0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2364   -1.3266    1.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7594   -1.0519   -0.5292 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0737   -0.1872    1.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0959    2.0826   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3098    3.3284   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2389    1.8348    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9279    0.7116    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0053   -1.2537    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1613   -0.4546    2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6103    3.8481   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5932    3.0689   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7663    2.9104   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2578    0.3999   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3901   -0.8658    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7214   -1.1010    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1944   -2.3603    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8516   -1.5222   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8837   -1.6053    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1545   -3.3217   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6949   -2.0077   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9162   -3.1495   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1228   -0.1787    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2287    1.3379    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1555   -0.4841    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0001   -1.4155    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1737    0.3299    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8485    4.8152   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6138    3.4376   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8108    2.9849   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0084    1.0093   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4007   -0.4678    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7586   -0.0081    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6039   -2.4864    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0273   -1.1283   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7924   -1.1672   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8150   -2.6133   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7632   -1.2922    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8408   -1.2262    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9172   -2.7003    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5310   -4.2033   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3072   -1.8264   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 15  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-59627005
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-59
-34
-18
-9
-8
-102
-51
-101
-104
-80
-71
-19
-83
-47
-109
-85
-72
-108
-89
-68
-88
-100
-49
-45
-52
-60
-48
-64
-74
-11
-65
-37
-94
-31
-41
-76
-14
-105
-39
-58
-33
-62
-97
-84
-111
-67
-79
-99
-95
-91
-77
-28
-43
-50
-13
-12
-20
-106
-32
-92
-54
-66
-53
-46
-15
-16
-75
-26
-5
-17
-98
-96
-56
-25
-44
-21
-81
-90
-35
-38
-93
-103
-29
-3
-70
-78
-63
-55
-27
-86
-23
-87
-22
-42
-61
-6
-69
-82
-10
-107
-40
-110
-73
-4
-30
-57
-2
-24
-7
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 0.51
-11 0.11
-12 0.23
-13 0.41
-14 -0.23
-15 0.17
-17 -0.15
-18 -0.15
-19 0.04
-2 -0.34
-20 -0.15
-21 0.35
-22 0.28
-23 -0.15
-26 -0.15
-27 0.16
-28 0.19
-3 0.38
-30 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-4 -0.87
-40 0.15
-47 0.15
-48 0.15
-5 -0.57
-6 -0.57
-7 0.3
-8 -0.71
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 donor
-1 7 donor
-1 9 acceptor
-3 22 24 25 hydrophobe
-3 3 6 19 cation
-3 4 5 13 cation
-5 3 6 11 12 19 rings
-5 7 8 14 20 21 rings
-6 5 11 12 13 17 18 rings
-6 9 15 23 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-038DD5FD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.8027
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.875
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10448021 39 17623556954257459799
-10462674 125 16336047474242962886
-10483366 6 18194658433958032821
-10622 236 17912917572459365551
-10871710 139 18263638477190015491
-11014199 57 18266459995535748370
-11069576 57 17550089803096492175
-11135926 11 17829616402163670605
-11227688 84 17757574197124776614
-11477941 20 17749967566074704524
-11524674 6 18055913195398567525
-11552529 35 18201714029494663776
-11578080 2 17987222512741265697
-12553582 1 18261114088364909506
-12633257 1 17846510222346139539
-13009979 54 18058177291682704395
-13911987 19 16961828048633269901
-14114206 34 17530956973474989048
-14117953 113 18342175540827065663
-14279260 333 17604995815354475258
-14659021 117 18335688469114425490
-14674994 50 17988343928347829423
-14844126 61 18335978649763167168
-15064986 96 17980803482247954435
-16110190 28 18338250309531963816
-19311894 1 18334858376660160802
-21796203 349 17829654722088531608
-238 59 17037239153229988943
-397830 11 18058427891294747346
-4017518 198 17986395482042949959
-4280585 95 18335687369739908282
-44880168 125 17987246538445271838
-4573279 73 18190474925422063532
-5080951 261 17970326149936708352
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.22
-11.17
-5.34
-1.67
-20.95
-2.15
-0.12
--10.22
-1.85
--4.26
--3.19
--1.81
--1.19
--1.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1156.568
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2152252.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2152252.sdf
deleted file mode 100644
index 07b243fa3f1af1b7bd79500c5bf25292bc7bab98..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2152252.sdf
+++ /dev/null
@@ -1,499 +0,0 @@
-56955954
-  -OEChem-10052120443D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -3.9716   -2.4816    0.8690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8081   -1.0925   -1.8105 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7444    0.7486    1.6107 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2871    2.7515    2.7472 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9494   -0.6000   -2.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7412   -2.1731   -2.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0880    1.7658    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6570    0.2470   -1.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2656   -0.2384    0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1224   -2.3390    0.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8800   -0.7664   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0666    2.2081   -0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7725   -1.5894   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4620   -1.7494    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4006   -1.3701   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2818   -2.1880    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0475   -2.3478    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8852   -1.5217    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4193   -2.5671    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8906    1.3026   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9627    1.5192    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0740    2.1104   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7973   -2.5535    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5909   -0.0240    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5029   -1.0557    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2181    2.5436    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3297    3.1348   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4018    3.3515    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9801    1.3675   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3166    3.6070   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0150   -0.9052   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5252    0.0160   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6074   -2.6458    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7999   -3.0333    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0183    1.9708   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5063   -3.5908    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6958    3.7658   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8222    4.1491    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5150   -1.5545   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1582    0.0327   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1689    1.8272   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8694    4.1920   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8423    3.8693   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3896    3.8069   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 26  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 23  1  0  0  0  0
- 10 25  2  0  0  0  0
- 11 25  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 23  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 29  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 37  1  0  0  0  0
- 28 38  1  0  0  0  0
- 30 42  1  0  0  0  0
- 30 43  1  0  0  0  0
- 30 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-56955954
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-96
-183
-102
-66
-81
-159
-119
-127
-217
-150
-18
-118
-108
-49
-234
-88
-68
-157
-160
-193
-204
-110
-141
-26
-179
-77
-9
-147
-232
-130
-230
-191
-185
-203
-208
-222
-198
-202
-48
-239
-241
-101
-55
-83
-197
-236
-142
-216
-218
-156
-235
-69
-184
-152
-115
-170
-90
-196
-212
-99
-195
-109
-31
-4
-155
-53
-124
-231
-199
-243
-148
-75
-87
-86
-187
-103
-104
-63
-162
-37
-171
-94
-27
-168
-95
-158
-225
-82
-105
-97
-166
-38
-117
-205
-23
-47
-120
-201
-224
-136
-112
-144
-73
-22
-41
-85
-7
-60
-15
-74
-114
-178
-25
-233
-40
-211
-138
-52
-228
-200
-19
-6
-240
-51
-164
-186
-169
-137
-100
-98
-106
-153
-107
-206
-133
-71
-207
-188
-237
-209
-34
-113
-45
-126
-30
-62
-161
-210
-21
-50
-128
-54
-139
-135
-125
-154
-174
-35
-78
-123
-143
-175
-146
-24
-16
-180
-3
-215
-76
-165
-223
-238
-89
-93
-121
-5
-214
-190
-43
-194
-10
-189
-61
-219
-36
-56
-132
-33
-32
-172
-14
-131
-129
-79
-111
-91
-58
-177
-28
-220
-20
-64
-173
-181
-72
-145
-67
-176
-44
-11
-122
-46
-242
-213
-163
-149
-192
-13
-59
-12
-57
-17
-227
-134
-229
-8
-70
-2
-84
-80
-167
-92
-151
-182
-140
-42
-226
-221
-116
-65
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 -0.9
-12 -0.73
-13 -0.01
-15 -0.15
-16 0.18
-17 -0.15
-18 0.31
-19 -0.15
-2 1.45
-20 0.2
-21 0.19
-22 -0.15
-23 0.16
-24 0.4
-25 0.41
-26 0.19
-27 -0.15
-28 -0.15
-29 0.54
-3 -0.19
-30 0.3
-31 0.15
-32 0.42
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.19
-40 0.4
-41 0.37
-5 -0.65
-6 -0.65
-7 -0.57
-8 -0.76
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 donor
-1 12 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-3 10 11 25 cation
-6 13 14 15 16 17 19 rings
-6 20 21 22 26 27 28 rings
-6 9 10 18 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0365143200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.3816
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18190477120039458380
-12156800 1 16384593093718701809
-12539773 59 18201433679710097229
-13122387 1 18192993716902241488
-1361 2 17829314801397868901
-14123250 116 18270680861713050153
-14251751 93 18195241118331357322
-14279260 333 18194961834822637830
-14395042 70 15903817027638435833
-14466204 15 18261947467499161674
-14713325 29 17917426480560636711
-19930381 70 17688593079412952354
-20510252 161 18114741637425173955
-20764821 26 18336276720794319600
-20775438 99 16687058980371271591
-21033648 29 17095792235949006062
-21623110 236 18335989765302123953
-21864079 5 18190452775362743418
-23227448 37 18337112263473288983
-23419403 2 17827631775940110047
-25265897 201 17772208417659709718
-3380486 145 17610357295364241651
-392239 28 18262536805446475507
-460360 51 17386837314966374002
-469060 322 16588034532342931323
-4742675 86 18337956804467849784
-50150288 127 17341576068589862608
-508706 21 18260539014088180276
-57527573 199 13795786876067448179
-57527585 103 17387146444699277714
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-566.04
-9.41
-4.7
-1.87
-11.68
-2.75
--0.21
--0.13
--0.72
--0.5
-0.99
--2.68
-0.23
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1212.897
-
-> <PUBCHEM_SHAPE_VOLUME>
-316
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2152253.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2152253.sdf
deleted file mode 100644
index 3ac4efd47d1b6b657575ed9eca48fc1359990026..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2152253.sdf
+++ /dev/null
@@ -1,459 +0,0 @@
-60155724
-  -OEChem-10052120443D
-
- 47 49  0     0  0  0  0  0  0999 V2000
-    2.7936    3.9199    1.1288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.6000    1.6048   -1.1218 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1682   -3.9914   -0.4846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1348    0.6316   -2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3241    2.7804   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7712   -2.6252    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5343    0.7743    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4874   -0.0381    0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7117    1.4231   -0.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9827   -0.5838   -0.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5163   -2.7673   -0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2060    2.1379   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1589    1.9234    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1882   -0.5879    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0222    1.5310   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2976    3.1371    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8699   -1.6496   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0672    2.9225    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4332    1.2939   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1609    3.5294    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1559   -0.8405    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5193   -2.9638    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9792   -1.4029   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8053   -2.1548    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4869   -3.2165    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5258    2.0115   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6734   -0.6266   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7659    0.0910   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7105   -2.0642    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3978   -4.1992    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7291    1.3234    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1132    0.7507   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9404    3.2390    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2150    4.3055    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6246   -0.0270    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7098   -0.7016   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5260   -2.3200   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5827   -0.9952   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0030   -2.3516    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2140   -4.2398    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4963    3.0822   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9501   -1.5467   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7610   -0.0165   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6781   -2.2486   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3630   -4.6875   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6714   -4.5669   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0384   -4.4039    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2  5  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 22  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 27  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 28  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 30 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 30 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-60155724
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-152
-15
-110
-177
-169
-150
-86
-123
-31
-191
-121
-103
-160
-73
-138
-146
-83
-71
-129
-159
-130
-118
-171
-84
-111
-50
-25
-156
-22
-147
-189
-95
-116
-7
-70
-40
-65
-96
-170
-59
-148
-101
-157
-45
-140
-187
-161
-41
-43
-97
-174
-164
-4
-119
-8
-54
-112
-149
-134
-186
-180
-142
-18
-19
-76
-89
-109
-39
-188
-82
-124
-128
-195
-52
-27
-117
-102
-67
-48
-184
-126
-68
-88
-179
-196
-108
-23
-181
-14
-106
-75
-30
-81
-193
-11
-154
-137
-57
-139
-53
-151
-135
-16
-80
-158
-9
-168
-105
-163
-58
-78
-153
-99
-167
-145
-165
-182
-38
-3
-90
-55
-192
-143
-155
-33
-173
-100
-162
-42
-176
-36
-56
-10
-66
-175
-26
-46
-74
-190
-29
-115
-125
-49
-44
-136
-172
-183
-17
-144
-21
-60
-120
-104
-51
-13
-131
-133
-178
-28
-166
-69
-122
-132
-37
-114
-64
-32
-127
-79
-61
-20
-72
-34
-98
-5
-94
-85
-77
-87
-35
-113
-47
-12
-194
-141
-62
-93
-1
-185
-6
-107
-63
-24
-92
-91
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.9
-11 -0.73
-12 -0.01
-14 0.2
-15 -0.15
-16 0.18
-17 -0.14
-18 -0.15
-19 0.31
-2 1.45
-20 -0.15
-21 -0.15
-22 0.19
-23 0.14
-24 -0.15
-25 -0.15
-26 0.16
-27 0.4
-28 0.41
-29 0.54
-3 -0.19
-30 0.3
-31 0.42
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.37
-5 -0.65
-6 -0.57
-7 -0.76
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-3 9 10 28 cation
-6 12 13 15 16 18 20 rings
-6 14 17 21 22 24 25 rings
-6 8 9 19 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0395E74C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.2313
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18195810665924588985
-11315621 136 18261398866356093366
-12788726 201 18126284134230621441
-13533116 47 18410851092953550069
-13583140 156 18270390728420192837
-14117953 113 17253697288407069567
-14251757 5 18264491685101232327
-14866123 147 17839463285242673649
-14931854 50 18261395490301140238
-15968369 26 18120358015591457641
-17909252 39 18412268371377664450
-17921350 177 18059016214691080854
-20028762 73 16973361947004094679
-20764821 26 16389312412357903815
-20775438 99 18124287636275038351
-20775530 9 18265045830250319274
-21033648 29 14907899315425850105
-23559900 14 18339913844870828585
-238918 7 17620189180073639544
-25222932 49 18057597870539954021
-3004659 81 18333729087564022269
-325973 47 18412263909065581063
-354706 132 17095249128513013270
-3737641 26 18192165999494812891
-4280585 95 18116424839782901050
-46194498 28 17530966886333693133
-463206 1 18409171025536599963
-474144 1 17389368338782691043
-6433294 58 18338514265347460835
-6669772 16 17984418809656261480
-6823239 73 18413100663167629498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.32
-10.43
-5.9
-1.34
-8.32
-1.45
--0.1
-6.58
--2.94
--2.77
-1.69
--1.14
--0.53
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1223.572
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL215652.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL215652.sdf
deleted file mode 100644
index 1156b9034c9b4f5a2f4eba5266071fca6af258ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL215652.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-23647319
-  -OEChem-10062121563D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    3.0376   -0.7824   -2.3508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5451   -3.9340    1.5628 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3116    3.2928   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2473    0.3501    0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2091   -0.5990    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1107    0.4347    1.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1829    2.0231   -0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7562   -1.5831   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0905   -0.6358   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9332    0.9997    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3276    1.7308    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9693    0.6961   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0035   -2.8393   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9875   -2.0234   -2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9975    2.0663   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2772    2.0860    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0385    2.4348    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1357    1.2991   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2513   -0.0580    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6519   -1.0799   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9499   -0.3456    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6369    3.1876   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7512   -2.3892   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0492   -1.6548    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4499   -2.6767    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0967   -1.0847   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5305    0.1135   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7339   -3.4917   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0820   -2.5586   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6217   -3.4131   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5095   -1.1518   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6850   -2.6627   -3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6998   -2.5821   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7779    2.6215    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5270    3.2629    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6461    0.4342    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1087    4.0631   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0614   -3.1978   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8166   -1.8789    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 10  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 26  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  2  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647319
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-25
-21
-30
-39
-3
-19
-49
-29
-36
-46
-4
-33
-31
-41
-37
-18
-47
-16
-38
-26
-44
-27
-43
-11
-42
-20
-48
-28
-2
-24
-32
-40
-22
-17
-50
-23
-8
-14
-45
-15
-12
-7
-6
-5
-35
-34
-10
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.14
-11 0.05
-12 -0.18
-15 0.09
-16 -0.11
-17 -0.15
-18 0.17
-19 0.05
-2 -0.19
-20 0.18
-21 -0.15
-22 0.33
-23 -0.15
-24 -0.15
-25 0.19
-27 0.15
-3 -0.28
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.33
-5 -0.34
-6 -0.34
-7 -0.57
-8 0.18
-9 0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 4 5 9 cation
-3 4 6 10 cation
-3 8 13 14 hydrophobe
-5 3 7 15 18 22 rings
-5 4 5 6 9 10 rings
-6 19 20 21 23 24 25 rings
-6 4 10 11 12 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0168D45700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.5457
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.107
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17915472798652660917
-11069576 57 18125132034918278990
-11578080 2 18190441806080430636
-12156800 1 13457411889004174803
-12403259 327 16557891309134246971
-12553582 1 18263926540424927394
-12788726 201 17988933314183659737
-13402501 40 16965202471014143027
-13583140 156 18114476591151667609
-14844126 61 17107043328209695162
-16752209 62 18129662976940171937
-17138139 8 17335324412956388535
-17818456 19 18057608672931907497
-18981168 100 11167359786673442084
-19026451 147 17841128250362621143
-20291156 8 18264774255130846104
-20442098 301 18272653415632555513
-21315764 21 17605532402297272191
-21421861 104 18409736161744659817
-21634736 98 18339936964732251044
-21731516 1 18117843196517794520
-2255824 54 18261967322547479572
-23419403 2 13413753250467360840
-23559900 14 17417818318088760581
-23598288 3 17539410925492526198
-23728640 28 16457966369657460560
-238 59 17901941164736580937
-404807 78 16453173074661288259
-7097593 13 18341052921626565545
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-483.29
-7.08
-4.22
-2
-4.98
-0.36
--0.12
-2.75
--1.22
--2.11
-0.06
--0.34
-0.92
--3.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1066.223
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL215803.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL215803.sdf
deleted file mode 100644
index 648d92d7c9dab0f35f921597b3b9981ad2c2ab15..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL215803.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-16046126
-  -OEChem-10062121563D
-
- 51 56  0     1  0  0  0  0  0999 V2000
-   -2.1231    1.4876    0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9386    0.9538   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3057   -4.2004   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0448    2.7341   -0.4998 N   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6500    1.1651   -0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5471    0.3428   -0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8371   -0.8662    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2997   -3.0563   -0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0012    3.6635    0.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1911    2.7085    0.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4986    3.7987    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3052    2.6558   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0641    3.0089   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7668    3.1023    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4829    2.5681   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8751    0.4509    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0050   -0.8576   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7995    0.5334   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3758   -0.8038    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2204   -0.7687    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2723   -1.9757    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2569    0.5565    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2039   -1.9642    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9638   -1.8569   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0833   -1.8473    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9588   -3.0522    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9337   -3.1923   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9859   -0.5464   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3544   -2.9869    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3420   -1.7551   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3929    4.6547    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2234    2.9959   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8523    4.7802    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7036    3.7087    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4340    1.7323   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5114    3.5155   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0680    4.0719   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8100    2.4614   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4105    2.1036    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8387    3.0308    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6422    3.7530    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1665    2.7622   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8661    3.1660   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7646    0.3997   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7832    1.4793    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1512   -1.7906    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4306   -3.9414    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8669   -3.8318    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0602   -0.4644   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8439   -3.8444   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9204   -2.6045   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 27  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 28  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 47  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16046126
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.36
-10 0.28
-12 0.27
-13 0.27
-15 0.3
-16 0.08
-17 0.1
-18 0.54
-19 0.09
-2 -0.57
-20 0.18
-21 0.09
-22 -0.15
-23 0.36
-24 0.12
-25 -0.15
-26 -0.15
-27 0.63
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-4 -0.81
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.34
-50 0.37
-51 0.15
-6 -0.52
-7 -0.63
-8 -0.55
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-1 7 acceptor
-1 8 donor
-5 4 9 10 11 12 rings
-5 5 6 17 18 19 rings
-6 16 20 22 24 28 30 rings
-6 17 19 21 25 26 29 rings
-6 7 8 20 23 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-00F4D82E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.6189
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.031
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18194405721348537549
-11370993 70 17331390974669763408
-11513181 2 18200882747054117030
-12156800 1 16594164176107084349
-12422481 6 17903098658977423673
-12788726 201 18342185431466893180
-13122387 1 18194685864917041415
-13140716 1 18120942973062441440
-13642711 20 15100692554648937070
-138480 1 14808538274683984185
-14081887 123 18341600504598653576
-14114207 22 8419334209284938328
-14117953 113 17977663117856080757
-14394314 77 18412831287177920089
-14931854 50 18050294957310809917
-14955137 171 18196680512898092819
-15297060 5 18059869319660245683
-15927050 60 17621602039899662463
-18336668 15 18188489206488558076
-19930381 70 18192429903565097411
-20642791 178 17898861406776421309
-20715895 44 17902503788890121173
-20775438 99 17331342978927540543
-20905425 154 18341336617053889044
-21857420 4 15905117045102778974
-22113638 7 18337391668133429461
-23559900 14 17479179012962151873
-350125 39 18266177236532179506
-3680242 22 18337403651661806529
-392239 28 18272085033094787720
-463206 1 18194969771030111345
-474 4 18114461283450634578
-57527585 103 17464009789825338411
-6287921 2 16830099395793246585
-653340 110 18268419149558100488
-84936 182 17833267897654101254
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-574.87
-7.65
-5.81
-1.13
-0.12
-1.17
--0.1
--2.95
--0.16
-0.22
--0.12
--0.29
-0.82
--1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1294.108
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL215943.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL215943.sdf
deleted file mode 100644
index de33b79fe110b74b5154547dfc9c47ea77f61db3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL215943.sdf
+++ /dev/null
@@ -1,458 +0,0 @@
-16086114
-  -OEChem-10062121563D
-
- 67 71  0     0  0  0  0  0  0999 V2000
-   -7.1238    5.2048   -0.1854 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0140    4.8513    0.1722 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8908    4.3293   -1.7481 F   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8872    1.5738    1.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9427   -2.2576    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3350    1.6168    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3167    0.5737   -1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6527   -0.4504   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3872   -0.0831   -2.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8541   -0.4223    0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3373    2.6597    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0011    0.3530    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4570    1.4426   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2494    2.8147    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9200    0.5625    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1750    0.7303   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0620   -0.0126   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1160   -2.2207   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4232   -2.8347    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6348   -1.1512   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4363   -1.0202   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3644   -1.7487   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5850   -4.2083   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6682   -2.0966    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9307   -1.5012    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5325   -2.0302    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1737   -0.6590   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8034   -2.5994    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8559   -4.7775   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9651   -3.9731    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4199   -5.1023   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9605   -1.7615    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7991    0.6218    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5064    1.9025   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4370    2.9304    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0225    0.3687    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6604    2.6774    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9531    1.3965    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1235    4.3004   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9395    2.3970   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8479    3.6204   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5939   -0.0097   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2801   -0.4255    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1723    2.4246   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9615    0.9112   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0336    3.5478    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6966    3.1677    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3557    0.8384    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4623   -0.3626    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3866   -0.2611    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6602    1.3148    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6295    0.9012   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2404   -1.8401   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3155   -2.4575    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5249   -1.4162    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3705   -0.9695    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6282   -0.7158   -3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0009   -5.8456   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9472   -4.4358    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7294   -6.1472   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3009   -5.0715    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0761   -4.8124   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0190   -0.1355   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5532    2.1043   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3218   -0.5944    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3979    3.4648    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9061    1.2006    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 39  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 32  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 17  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 63  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 31 62  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 36  2  0  0  0  0
- 34 35  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 39  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 66  1  0  0  0  0
- 38 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16086114
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-136
-12
-97
-20
-91
-92
-69
-132
-124
-103
-130
-102
-58
-118
-121
-109
-31
-93
-137
-106
-80
-122
-101
-82
-52
-112
-75
-28
-115
-21
-127
-135
-61
-128
-67
-45
-123
-89
-94
-23
-4
-27
-113
-54
-66
-18
-129
-87
-29
-133
-120
-56
-64
-77
-86
-108
-104
-85
-51
-16
-57
-72
-111
-39
-15
-48
-107
-35
-100
-36
-26
-5
-68
-73
-42
-60
-63
-65
-134
-95
-24
-76
-71
-110
-46
-25
-33
-119
-99
-3
-32
-131
-17
-37
-41
-74
-11
-19
-84
-116
-88
-55
-81
-2
-53
-50
-44
-98
-8
-40
-59
-90
-96
-125
-49
-30
-13
-34
-79
-6
-117
-43
-70
-38
-114
-83
-105
-14
-126
-22
-7
-78
-62
-10
-47
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.34
-10 -0.55
-11 0.27
-12 0.27
-13 0.27
-14 0.28
-15 0.28
-16 0.37
-17 0.72
-2 -0.34
-21 0.31
-22 -0.15
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.16
-28 0.09
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.14
-32 0.54
-33 0.12
-34 -0.15
-35 -0.14
-36 -0.15
-37 -0.15
-38 -0.15
-39 1.16
-4 -0.56
-5 -0.57
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-63 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.87
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 acceptor
-4 7 8 9 17 cation
-6 18 20 21 22 24 25 rings
-6 19 23 26 28 29 30 rings
-6 33 34 35 36 37 38 rings
-6 4 6 11 12 14 15 rings
-6 8 9 17 20 21 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00F5746200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.4697
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10280341 67 18409446951753758837
-10533779 1 18336543820885216829
-10917259 128 18409171039049535172
-11103572 95 18412265030932889826
-11181472 205 18187652449277498164
-11578821 258 18200314459126681632
-13726171 33 18265904566919090457
-14040221 275 17313656037034577764
-14415361 349 11383844774761731556
-15145343 4 18130504227874181224
-15419008 145 18040997366658828717
-15419008 91 17988927825547738558
-15439362 3 18338806597923569951
-15455200 26 17753318778807070365
-19304144 158 18271534168783847631
-19304671 126 17700707160006224117
-21133410 221 17844799476816928177
-21772523 7 16343404195064751400
-21772524 286 18410295822223351572
-21792965 68 18410847780811059300
-23516275 100 18118682120339697661
-23522609 53 17387432327187861622
-2835820 25 18411978070886874600
-306946 40 17489586788635832168
-3525247 154 17989207001810748569
-3918712 181 18266181626706687341
-393628 179 18411698769142783413
-44575985 347 18411981325713150825
-44802255 64 17418097662867617271
-5028188 123 9727367827080902978
-5219985 13 18337963277701535015
-54039377 194 9799693709975853691
-6201320 215 18410855490335559499
-6289498 60 18409176527933817792
-636775 72 18412546543572289025
-636775 8 8142095260408339418
-7970288 3 9838544386887540495
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.14
-33.23
-7.01
-1.62
-76.05
-1.59
--0.63
-47.58
-15.89
--17.42
--0.45
-2.69
-0.28
-2.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1628.204
-
-> <PUBCHEM_SHAPE_VOLUME>
-404.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2163772.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2163772.sdf
deleted file mode 100644
index 1a72d2226cb6ae9c5f199f2214ba65c04f19d285..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2163772.sdf
+++ /dev/null
@@ -1,229 +0,0 @@
-51000510
-  -OEChem-10062121563D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -2.2010    2.0854    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2123    2.0909   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8496   -3.3358    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2030    3.3842    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2589    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3319   -0.0024   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1435    0.8652   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4977    0.7564    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8419    2.1985    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8042   -0.4184    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4457   -1.4048   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8522    2.0649   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7822    0.2152    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7246   -1.9778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1440    3.2588   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8710   -1.1799   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1229   -1.0388   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1239   -1.0379    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7614   -2.2791   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7624   -2.2781    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0810   -2.8987    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5660   -2.0398   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6670    0.8407    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6694    4.2110   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8539   -1.6457   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8803   -0.5697   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8821   -0.5682    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0092   -2.7625   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0111   -2.7608    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5778   -3.8645    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5129    3.0159   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9625   -3.7347    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-51000510
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.28
-11 -0.15
-12 0.08
-13 -0.15
-14 0.08
-15 0.16
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.53
-30 0.15
-31 0.45
-32 0.45
-4 -0.57
-8 0.14
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 3 donor
-5 1 5 6 8 9 rings
-6 10 17 18 19 20 21 rings
-6 4 5 7 9 12 15 rings
-6 6 8 11 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-030A34BE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.0472
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.666
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17619038674964888154
-10616163 171 18123470746232015039
-10967382 1 18410856606979453313
-1100329 8 18123753058843717937
-11578080 2 17386830739265656900
-116883 192 18269272374485519717
-12553582 1 18338805494068657391
-12839892 36 18195507406768024440
-13083527 12 18120627344585018362
-13140716 1 18195811769451856145
-138480 1 18410575106206591107
-14178342 30 18197492033582584369
-14223421 5 18338515360553558765
-14790565 3 17547870559367726384
-15442244 35 18411983538053110441
-16752209 62 17902505983090485637
-16945 1 17978509737119036801
-19591789 44 17690563412881864590
-20028762 73 17336188642350428918
-20510252 161 17694495945357943880
-20600515 1 17837764535482558232
-20645477 70 18267017439836552743
-20905425 154 18412832403831824548
-21197605 99 15670150491140571458
-21421861 104 18334296500067514417
-21452121 199 18338786854010449360
-21634736 98 18261684666502183414
-21756936 100 14043163231754035650
-23184049 29 18409726223042286178
-2334 1 18410572898751734473
-23366157 5 18187087260702025556
-23557571 272 17984138159386721854
-23559900 14 18341044134392327704
-2748010 2 18337945697582526301
-3084891 72 17762049939726283581
-34934 24 18339920523555484301
-43471831 8 18049719916802890369
-5902787 121 18337669694435984994
-6138700 20 18338525239886019476
-7364860 26 18340770441695929796
-81228 2 18054507997883903481
-9709674 26 18338236076253190919
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-409.58
-6.01
-4.26
-0.89
-1.76
-1.32
-0
--4.32
-0
--0.76
-0
--0.76
--0.42
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-939.604
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL217090.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL217090.sdf
deleted file mode 100644
index be87fc478738e22231504a0239ee15bbede41f3f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL217090.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-10301884
-  -OEChem-10062121563D
-
- 68 73  0     0  0  0  0  0  0999 V2000
-    4.6464   -1.3381    2.6817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6748   -0.8617    1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7164   -4.7300   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3649    1.5674    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8702    1.1216   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9882    0.4285   -2.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5134   -0.1545   -0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9403    0.4026    0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7503    3.8412    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8507    2.6701    0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3542    0.5439    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2982   -1.3169   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7345    0.4811   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6988   -0.7439   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2188   -0.5264   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4285    0.7207    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3287   -1.9461    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5696   -2.4600   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2950   -3.0591    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0584    0.3638    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2558   -3.7420   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5092   -4.3089    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0653    0.3398    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0058    1.5386    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7697    1.5087    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3209    0.3530    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0892    2.7122    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3009    2.7023    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1576    1.5578    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1818   -0.0199    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0949    3.7589    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5818    0.3512   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7912   -0.0449   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0533   -0.8200    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6688   -0.8341   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2889   -1.2245    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7678    1.1675   -2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3704    0.0329    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0596    1.5864    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9317   -1.7503   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3039   -2.0998   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9302    1.3794   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5225    0.4023    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4653   -1.4754   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8806   -0.4410   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3285   -1.1827    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6521   -1.0854   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3042    1.3801   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9488    1.3162    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3946   -1.6395   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9544   -1.6981   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3593   -2.6548    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3772   -3.2920    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2398   -2.7352    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1686   -0.2409    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5227   -0.2159   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1726   -4.1495   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5507   -3.5591   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2589   -4.1399   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8688   -5.1270    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8483   -0.5471    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8554    3.6208    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6301   -0.1352    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6216    4.6714   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6204   -1.1439   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9654   -1.8470    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2531    0.7533   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0217    2.2142   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 31  2  0  0  0  0
- 10 29  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 20 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 22 59  1  0  0  0  0
- 22 60  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 62  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 64  1  0  0  0  0
- 32 33  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10301884
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-84
-67
-120
-88
-128
-66
-75
-80
-134
-82
-40
-124
-99
-64
-61
-133
-102
-91
-62
-132
-95
-76
-44
-137
-127
-96
-28
-57
-47
-92
-118
-122
-85
-71
-3
-21
-86
-108
-110
-52
-30
-140
-37
-46
-126
-107
-45
-121
-36
-58
-60
-81
-109
-48
-59
-143
-50
-105
-20
-114
-27
-35
-136
-49
-23
-106
-117
-15
-101
-63
-83
-13
-14
-94
-70
-115
-32
-138
-51
-112
-98
-125
-79
-33
-129
-131
-119
-56
-90
-54
-22
-4
-111
-17
-8
-130
-116
-19
-139
-9
-103
-25
-113
-41
-29
-6
-74
-72
-16
-7
-89
-53
-97
-18
-123
-2
-42
-87
-135
-39
-34
-26
-38
-65
-24
-104
-5
-73
-69
-93
-12
-100
-141
-11
-10
-55
-78
-43
-68
-142
-77
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 -0.62
-11 0.27
-12 0.27
-15 0.27
-17 0.28
-2 -0.36
-20 0.28
-21 0.28
-22 0.28
-23 0.08
-24 0.08
-26 -0.15
-27 0.31
-28 -0.15
-29 0.41
-3 -0.56
-30 0.1
-31 0.47
-32 0.08
-33 0.08
-34 0.18
-35 -0.15
-36 -0.15
-37 0.56
-4 -0.36
-5 -0.36
-6 -0.36
-61 0.15
-62 0.15
-63 0.4
-64 0.15
-65 0.15
-66 0.15
-7 -0.81
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 donor
-3 8 10 29 cation
-3 9 10 31 cation
-5 5 6 32 33 37 rings
-5 7 11 12 13 14 rings
-6 23 24 25 26 27 28 rings
-6 3 17 18 19 21 22 rings
-6 30 32 33 34 35 36 rings
-6 9 10 25 27 29 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009D31BC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.2539
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.455
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11312056561103990721
-10483366 6 18412547617324740455
-10693767 8 18201725002935969839
-11607047 74 17273687869931533384
-11991303 11 17822577213180752331
-12522641 33 18270113668512028968
-12838863 1 18337669703559182698
-13617811 41 18411139116990807692
-13692114 37 18272640281876558147
-14068700 675 18272089379311794129
-14117953 113 18412826875940031927
-15131766 46 15359695412716887438
-15347590 135 11167952337926447005
-15439362 3 18193836183206571277
-15484559 13 18411419535569087471
-20028762 73 18273494567850478791
-20771845 171 18114466664986861642
-20775438 99 17841979280830608828
-21033648 29 13479426014673635140
-21344244 246 18341615854395401407
-21781051 124 18187937226155800763
-22956985 138 17832417597415372570
-23576562 1 18043542809001812813
-24893992 56 18412260680136261543
-4093350 32 14129331880311970049
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-714.04
-22.57
-4.46
-1.87
-63.7
-2.55
--0.81
-2.75
--12.05
--2.38
-0.43
--3.16
-0.1
--2.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1549.99
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL217092.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL217092.sdf
deleted file mode 100644
index d590ea7385e07adfed154297f95dc562f094c264..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL217092.sdf
+++ /dev/null
@@ -1,409 +0,0 @@
-10302451
-  -OEChem-10062121563D
-
- 70 75  0     0  0  0  0  0  0999 V2000
-   -4.6392    1.3220    2.7641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6876    0.5340    1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2180    4.5231    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0648   -2.3107    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9369   -0.6863   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9138    0.3570   -2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1317   -0.4755    0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0713    1.0566   -1.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0601   -0.3899    0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2513   -3.9657   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2073   -2.5755   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7423    0.2918   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5293   -0.9118   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6735    1.4919   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4612    0.2876   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2438   -1.6203    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1800    1.6614    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3184    2.4005    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5268    2.5870    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8995   -1.1705    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9586    2.2022   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8249    3.7156   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9218    3.8919    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2118   -0.6899    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7145   -2.1086    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0279   -1.7268    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1602   -0.8848    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4800   -2.9672    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8961   -3.1348    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4060   -1.5971    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2186    0.2341    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5728   -3.7156   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5958    0.0604   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7246    0.6562   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0254    1.0424    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5386    1.4587   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1788    1.6512    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7781   -0.4946   -3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7585   -0.3410   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7284    0.6919   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6542   -1.6236   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8311   -1.4249    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3755    2.0075   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5463    2.2026   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4495    0.9209    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4846   -0.0877   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6737   -2.3188    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1137   -2.2041   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5391    1.3623   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7551    1.7752   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1145    2.6009    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1529    2.7991    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4063    2.1027    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0318   -0.6885    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4411   -0.4589    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9202    2.9021   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9950    1.8691   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6921    2.7467   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1073    3.5467   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6674    4.2776   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3424    4.5821    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6833    3.7272    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7734   -0.0951    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3493   -4.0858    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7293    0.0112    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1886   -4.5234   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4269    1.9263   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8061    2.2802    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1774   -0.0483   -3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1411   -1.4729   -3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 65  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 32  2  0  0  0  0
- 11 30  2  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 21 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 22 59  1  0  0  0  0
- 22 60  1  0  0  0  0
- 23 61  1  0  0  0  0
- 23 62  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 29  2  0  0  0  0
- 26 28  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 63  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 64  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 35  2  0  0  0  0
- 32 66  1  0  0  0  0
- 33 34  2  0  0  0  0
- 34 36  1  0  0  0  0
- 35 37  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 38 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10302451
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-47
-84
-46
-77
-92
-82
-51
-34
-90
-89
-16
-65
-57
-72
-86
-30
-95
-69
-74
-18
-9
-15
-48
-63
-87
-56
-79
-58
-40
-81
-33
-32
-22
-50
-52
-83
-78
-28
-93
-29
-80
-45
-62
-41
-94
-20
-3
-21
-38
-36
-91
-25
-60
-31
-88
-64
-6
-12
-67
-76
-35
-70
-61
-68
-2
-8
-37
-44
-54
-42
-98
-13
-97
-85
-75
-10
-71
-59
-43
-27
-4
-23
-7
-55
-49
-26
-53
-73
-14
-17
-96
-11
-19
-5
-24
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-10 -0.62
-11 -0.62
-12 0.27
-13 0.27
-14 0.27
-15 0.27
-16 0.27
-17 0.28
-2 -0.36
-20 0.28
-21 0.27
-22 0.28
-23 0.28
-24 0.08
-25 0.08
-27 -0.15
-28 0.31
-29 -0.15
-3 -0.56
-30 0.41
-31 0.1
-32 0.47
-33 0.08
-34 0.08
-35 0.18
-36 -0.15
-37 -0.15
-38 0.56
-4 -0.36
-5 -0.36
-6 -0.36
-63 0.15
-64 0.15
-65 0.4
-66 0.15
-67 0.15
-68 0.15
-7 -0.81
-8 -0.81
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 donor
-3 10 11 32 cation
-3 9 11 30 cation
-5 5 6 33 34 38 rings
-6 10 11 26 28 30 32 rings
-6 24 25 26 27 28 29 rings
-6 3 17 18 19 22 23 rings
-6 31 33 34 35 36 37 rings
-6 7 8 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009D33F300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-129.3442
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.533
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18410008836265075232
-10554248 39 18340764833018151222
-10906281 52 18270687458994164283
-11621639 179 18120642536729422165
-12788726 201 18267011774368358202
-13383668 90 16343705408919745709
-13690498 29 18124874813717412071
-13911987 19 18335691707599160431
-14394314 77 18409459076198638976
-14767858 380 18411412887181025324
-14840074 17 18336270050366834385
-15276724 80 18339640023752575732
-15538507 32 18411699911614906124
-16992787 43 18409172086620894929
-16994733 274 15936403421090571708
-17899979 19 18187653491630984140
-19319366 153 17968089768449611410
-21033650 10 16988287486812577243
-21304303 64 18259989236841601765
-21987483 16 8429153543710065527
-3918712 181 18263363750551652812
-4394409 98 18333740138947242724
-44880568 143 16056878014258610506
-6036956 94 18118965784989846253
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-729.64
-20.69
-4.7
-2.06
-43.58
-0.67
--0.94
-8.74
--12
--0.36
-0.84
--2.97
-0.71
--2.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1579.442
-
-> <PUBCHEM_SHAPE_VOLUME>
-399.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2171124.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2171124.sdf
deleted file mode 100644
index eb4a152eed5703d185f46c46e1831c50fd6f8b00..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2171124.sdf
+++ /dev/null
@@ -1,543 +0,0 @@
-53469448
-  -OEChem-10052120443D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-   -8.4506   -1.5828   -1.2171 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6788   -2.7021   -0.6380 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9060   -1.7580    0.8806 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3548    0.1931   -0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0776    0.7762    1.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0699   -1.9729    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6728   -0.4757   -0.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7088    1.6729   -1.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4153    2.2085   -1.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5172    1.2627    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1400    0.6044    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9545    1.3565    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1986    0.3406    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4758    0.2699    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8667   -0.3417    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5794   -0.2669   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2429   -0.7020    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2500    0.6760    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9248   -0.6076   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3151    0.0354   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4789    1.2233    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7368   -1.9350    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4375   -0.7825   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6895    1.0298    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4886    1.3041   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9423   -3.1020    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4460   -0.1366    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0618    2.0160   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5748   -0.3169   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7116    0.7725   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1904    1.8356   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9471    0.6693   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3836   -1.5642   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9423    2.2565    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6341    0.6525    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5988    0.7985    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2984    2.3964    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1923    0.4849    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1209   -0.4870   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2283   -1.0837   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3364    2.2897    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6220    0.7166    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2524   -2.7860    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3414   -3.4327   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7497   -2.7817    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3776   -3.9130    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1573   -0.9082    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4797    2.9283   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6766    1.0988   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4798    2.6032   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4922    1.9664   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5816    3.1194   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8225    0.5484   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 23  2  0  0  0  0
-  7 30  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 30  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 51  1  0  0  0  0
-  9 52  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 38  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 39  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 50  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53469448
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-147
-123
-70
-39
-183
-148
-191
-198
-56
-158
-165
-42
-193
-82
-87
-69
-171
-160
-37
-111
-145
-47
-159
-110
-53
-64
-67
-9
-25
-96
-175
-156
-186
-155
-177
-8
-106
-92
-180
-141
-162
-89
-19
-219
-103
-140
-34
-109
-218
-205
-50
-130
-52
-80
-136
-132
-90
-144
-146
-120
-36
-184
-104
-210
-188
-203
-128
-31
-98
-101
-149
-139
-12
-214
-122
-189
-194
-204
-66
-43
-217
-59
-124
-220
-174
-143
-170
-65
-142
-48
-211
-38
-99
-209
-79
-44
-73
-206
-166
-51
-163
-227
-76
-3
-173
-116
-151
-58
-20
-105
-215
-23
-1
-153
-131
-150
-121
-5
-196
-55
-93
-85
-13
-169
-94
-88
-172
-125
-28
-187
-46
-195
-176
-24
-157
-74
-197
-72
-77
-115
-199
-84
-118
-27
-223
-201
-108
-62
-57
-68
-179
-78
-212
-164
-216
-119
-152
-14
-15
-112
-21
-168
-190
-161
-40
-222
-60
-6
-97
-226
-30
-134
-61
-113
-102
-200
-127
-182
-137
-107
-83
-100
-18
-208
-33
-154
-45
-192
-133
-221
-71
-86
-35
-10
-11
-181
-29
-178
-138
-16
-167
-17
-126
-129
-22
-207
-95
-41
-32
-91
-213
-75
-225
-135
-224
-185
-81
-49
-4
-117
-63
-114
-7
-202
-54
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.34
-10 0.14
-11 -0.14
-12 0.3
-13 0.12
-14 -0.15
-15 0.05
-16 -0.15
-17 -0.05
-18 0.57
-19 -0.15
-2 -0.34
-21 0.2
-22 -0.3
-23 0.11
-24 -0.14
-25 0.41
-26 0.26
-27 -0.15
-28 -0.15
-29 -0.14
-3 -0.34
-30 0.47
-31 -0.15
-32 -0.15
-33 1.16
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-43 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.48
-50 0.15
-51 0.4
-52 0.4
-53 0.15
-6 0.05
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 9 cation
-1 9 donor
-3 6 7 23 cation
-3 7 8 30 cation
-5 5 10 11 12 13 rings
-5 6 17 20 22 23 rings
-6 11 13 14 15 16 19 rings
-6 24 27 28 29 31 32 rings
-6 7 8 20 23 25 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-032FE10800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.5114
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.111
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17704076217587621489
-10162869 55 18333448747424087206
-10299344 5 18341897385459225383
-11331351 85 14333415540684051089
-11386260 185 17676497129680772492
-11646440 116 15913325792809603067
-11672396 43 17630613315363769614
-11963148 33 17274815818590075870
-12082328 90 18261108557174798655
-12166972 35 18343582953669661081
-12236239 1 18200319814886745048
-13627175 4 17346309432398934527
-13673619 4 17418089923578882681
-13685833 64 17060616702744431321
-13690498 29 18409161122328725109
-13782708 43 18059563711947886339
-14040221 8 18270677555522668717
-14294032 229 17128761006473047704
-14347424 109 9799693684485338884
-14767858 380 17988927747521181804
-14849402 71 13110092357721724827
-15064986 266 18113621176038288553
-15131766 46 9221501214328066842
-15142383 8 10809341157360383078
-15183329 4 18187082819357532544
-15352257 5 18272087210563948423
-1577012 14 18200323121616391760
-15979999 66 18409727369915859196
-18681886 176 18113894988091989217
-19841028 212 18123464974329713546
-20105231 36 16128381479836365812
-20554085 129 14923941275916497064
-21033648 144 14056996093364359145
-21033648 29 16950573220520997032
-21150785 3 18259704510337076261
-21267235 1 16988844981861756353
-21781051 124 17561089111705516054
-21792961 116 18131637772595333326
-21792965 106 13335553724547354047
-22149856 69 16558483988777730202
-22956985 138 17056134922284934622
-23081809 10 18201445718608734624
-23516275 100 16878510162784160164
-23522609 53 17986140506730255841
-23559900 14 18340758343532985489
-23569917 315 17916876703889565470
-23576562 1 17096094717911461007
-24771293 8 16226051097900714364
-249057 25 18268720424624338976
-25269216 80 17968090946562229859
-2747138 104 16486972890652212482
-3178227 256 17203608202985365827
-3383291 50 16559026104182396287
-3525247 94 18342455904009158790
-3633792 109 18188213087884152418
-4098825 35 18260264127258784655
-4107672 100 18335696110325618005
-439807 62 18342457050142609915
-44880568 143 17968097456509331149
-484989 97 18129663131279452347
-504843 32 13479145600928576313
-5265222 85 18336826485113804399
-5470011 282 18407760339507464037
-5758199 1 15430319101162175345
-636775 8 17846504741830914422
-8863177 126 17917139624369426139
-9961470 85 15431464916399724292
-999808 66 17775567546622111247
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.53
-26.52
-2.3
-1.8
-13.97
-1.17
-0.99
-10.54
--13.21
--0.04
--0.2
-0.12
--1.03
--1.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1403.834
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2178352.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2178352.sdf
deleted file mode 100644
index 03250d4c4fcf40984759acc80b2dd25ab2df0207..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2178352.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-54760383
-  -OEChem-10052120443D
-
- 67 72  0     0  0  0  0  0  0999 V2000
-   -3.3974   -0.8515   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4113    1.3777    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6993    0.3729   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5048    0.1929    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4319    1.1634    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0018   -1.2534   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2484    0.8425   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3337   -1.2278   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8970   -2.2790   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4371   -3.0627   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4444   -3.1174    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2026   -4.4793   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6114   -4.2587    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0873   -0.4654   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1539    0.2903    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1176    0.9201    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0392    1.6445    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7604   -0.6389   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3760    2.1748    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0746   -0.0349   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8907    1.5759    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3585   -0.0276   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1238   -0.5067   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7152    1.6996   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5867    1.1536    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9904   -1.2336    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3899    0.7795   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6854   -0.8257   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6540   -1.6327    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0535    0.3804   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9105    0.7139    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3057    2.5198    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9533    1.6404    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3483    3.4464    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6721    3.0065    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9862   -2.2592   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1931   -3.0370   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5122   -2.6642   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8869   -2.5450    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3288   -3.5302    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5344   -5.0465   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1538   -5.0195   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6608   -5.1574    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5601   -3.9599    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0931    1.4904    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2758    2.4103    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4965   -1.4731   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9029   -1.0393    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6394    3.0692    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2633    2.4839   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9848    0.2032   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8605   -0.7934   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9244   -0.7310    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7807    2.6524    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9990    2.5725    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6931    1.9968   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5098    0.9570   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7152   -1.8799    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6607    1.7108   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1937   -2.2253    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3790   -2.5727    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3441    1.0154   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1449   -0.3474    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2923    2.9045    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9840    1.2982    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1301    4.5103    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4839    3.7280    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 15  2  0  0  0  0
-  2 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 53  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 24 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 24 57  1  0  0  0  0
- 25 31  2  0  0  0  0
- 25 32  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 61  1  0  0  0  0
- 30 62  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 64  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 65  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-54760383
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-37
-32
-15
-38
-45
-27
-40
-35
-39
-42
-12
-21
-19
-6
-33
-25
-11
-14
-24
-30
-28
-44
-5
-17
-26
-4
-7
-2
-29
-18
-8
-36
-13
-34
-16
-9
-22
-43
-31
-20
-10
-23
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 0.05
-14 0.11
-15 0.27
-16 0.23
-17 0.37
-18 0.37
-19 0.27
-2 -0.57
-20 0.27
-21 0.16
-22 0.1
-23 0.72
-24 0.27
-25 0.1
-26 -0.15
-27 -0.15
-28 0.1
-29 -0.15
-3 -0.84
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.58
-5 -0.81
-53 0.4
-54 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.4
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.62
-8 -0.6
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 cation
-1 4 donor
-1 5 cation
-1 8 donor
-4 1 2 4 15 cation
-4 6 7 8 23 cation
-5 1 2 14 15 16 rings
-5 9 10 11 12 13 rings
-6 22 26 27 28 29 30 rings
-6 25 31 32 33 34 35 rings
-6 3 5 17 18 19 20 rings
-6 6 7 14 16 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-034393BF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.1731
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.037
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113617867626541504
-10050765 1 18195527215110032009
-10190206 1 18341035390762573727
-10369192 42 18336263428540231069
-10411042 1 17906733962500099031
-10939801 23 18335136445673823457
-11135609 187 18340487747771277721
-11135926 11 17967806163300879374
-11315181 36 17704076209140157251
-12013929 2 18343586205950901356
-12144603 126 18113901568182405268
-12522641 33 17988077791232349063
-12539745 222 16661212585308313675
-12539765 74 17916307130958280077
-12741549 16 13551195476931151295
-12758862 11 18201435899970903729
-13248334 5 17834395615155971671
-14040222 383 18410007771466283131
-14394314 77 18260828198051087256
-150020 25 17988926700066094032
-15064986 266 18410856581547961351
-15347591 1 18192997247202023428
-15461852 350 17632853157433828855
-1577012 14 18260259768737651066
-15927050 60 18411697652821155447
-16989713 51 17559387174784918238
-19315958 150 18341055116281241143
-20505436 4 18187640276317418787
-21781055 127 17845088450917469787
-23559900 14 18341604975274337392
-23576562 1 16772932839812495593
-24771293 8 18340772542468499749
-249057 3 18335140895112443933
-25019877 29 18338800006039074327
-335352 9 18413102862665748821
-3411729 13 18119811306143758963
-4073 2 18334016120798665594
-4403749 210 17988356100459686958
-44280117 145 18267584800479008438
-44389302 135 18335408043429183642
-44802255 64 17458890592873652831
-4625314 4 18412545431998399948
-4874694 18 18272368659886711742
-5265222 85 18411698764842138387
-58083652 198 15482669118067741986
-6691757 9 18202572774273086979
-99344 41 18410293627605086222
-9953998 17 18334294292586101668
-9962374 69 8718532901382116072
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-680.44
-32.71
-4.24
-0.78
-46.34
-3.95
-0.01
--30.83
-0.12
--9.58
--0.03
--0.04
-0.4
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1483.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-362
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL219722.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL219722.sdf
deleted file mode 100644
index dd415258196cc6843378c3771338b4316de08ed3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL219722.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-11244819
-  -OEChem-10062121563D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    2.8935    0.0237   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2310   -1.5230   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3164   -2.4565    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9600    0.3932    0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9725   -2.2912    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2471    0.1504    0.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3684   -0.3784   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5547    0.7666   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7265   -0.2545   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1417    0.6700    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1845   -1.7564    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1456    2.0010   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3355    0.9664   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6732    0.8016    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2367    0.4459   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5124    2.0970   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5939    0.4856    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3074    0.7096    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1292    0.3537   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0257    0.1726    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5449   -0.0418    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6345   -0.0300    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6990   -0.2384   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9141   -0.2198    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9786   -0.4283   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0861   -0.4190   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5431    2.9069   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3972    1.0391   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3618    0.9760    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5833    0.3404   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9460    3.0676   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1900   -1.8190   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0407    0.8140    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7610    0.1789   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2215    0.4992    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1108   -1.7662    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8690   -3.2870    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2026    0.2887    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5117    0.1242    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8966   -0.2596   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7765   -0.2126    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1144   -0.5837   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0824   -0.5669   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11244819
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-6
-4
-7
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-11 0.37
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 0.3
-20 0.69
-21 0.12
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.88
-6 -0.55
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 5 donor
-1 6 donor
-3 3 5 11 cation
-5 2 3 7 9 11 rings
-6 10 14 15 17 18 19 rings
-6 21 22 23 24 25 26 rings
-6 7 8 9 12 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00AB951300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.3989
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17846490462024478082
-10165383 225 18339642227968123665
-10299344 5 17821728325820991826
-11315181 36 18201722859852634641
-11524674 6 17704068512379973951
-11719270 70 18201436948813387534
-12091667 2 17821731619902873401
-12166972 35 18335986449846282580
-12236239 1 17458060460945152693
-12741549 16 17203328940850652785
-13288520 33 18410572903510802033
-13668630 136 18272937111835274094
-13685833 64 16917350329693548120
-13782708 43 18201715214552417071
-13885169 127 18411135810177109136
-14068700 675 18113056039177095348
-14856354 85 18187367649247221823
-15119646 104 17458617879461011770
-15183329 4 16588020225875108770
-15352257 5 18343586222709420526
-15419008 47 18059848450858130280
-15419008 91 18199729437035704320
-15461852 350 18334581244363481084
-15510794 2 18273495659837860486
-15716309 27 14979958060256095384
-1577012 14 17240482486002289608
-15849732 13 18201998829077073252
-16992828 155 16879623761851841269
-18643901 69 18412544345419341807
-18681886 176 18336259132528553224
-19489759 90 18410011031356918657
-20281389 69 12324243867263106404
-21150785 3 17022904570671880570
-21267235 1 16630814296892222648
-21623969 137 17060626598744882846
-220451 1 18113615655670716576
-22288116 15 17458633358011560323
-23081809 10 17385439904369686152
-23198884 109 17530966895039275267
-23522609 53 17532110318856610044
-23559900 14 18342449366024183089
-23576562 1 17678475254025232750
-249057 3 18335137601067882165
-2838139 119 16153428346248578292
-3004659 81 18408321107818127880
-335352 9 18335130987477402077
-397830 11 18058719355652945776
-4073 2 18040437737147410362
-4325135 7 17603865594319563766
-4339292 15 18200302334249031479
-445580 160 18201722876742665295
-504843 32 15141256459032066600
-5104073 3 16486145989737403986
-5265222 85 18338518654603843630
-54039377 194 17604438513504450955
-57527295 17 17345177915223604653
-58902169 19 17531250569551178814
-5969126 39 16415196737257949249
-59755656 215 18272089370905942862
-59755656 520 15502097457632153849
-636775 8 17988373645538085446
-999808 66 17560806545242479167
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-504.29
-23.14
-1.66
-1.27
-33.88
-0.67
--0.12
-3.68
-5.18
--4.5
-0.02
-1.4
--0.18
-0.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1125.749
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL220057.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL220057.sdf
deleted file mode 100644
index 8c058e4334d260b8f24557b84f82138a66b57256..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL220057.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-11314310
-  -OEChem-10062121563D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    2.5312    0.0624    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5671   -1.5314    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6436   -2.4679   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6404    0.3882   -0.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2930   -2.3024   -0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9233    0.1571   -0.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7055   -0.3837    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8963    0.7646    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0690   -0.2592    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4776    0.6672   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5123   -1.7658   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4968    2.0028    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6876    0.9655    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5938    0.4666    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9827    0.7744   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8688    2.0995    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2688    0.4810   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2224    0.3737    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6114    0.6813   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2105   -0.0205   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6877    0.1885    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5866   -0.1964   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3177   -0.0209   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3364   -0.1907    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7302   -0.3689    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6052   -0.3661    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7899   -0.1990   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8978    2.9114    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7533    1.0385    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9609    0.3804    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6548    0.9302   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3099    3.0730    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5275   -1.8283    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3921    0.2182    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2426    0.7665   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9217    0.4760   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4320   -1.7756   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1830   -3.3012   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8990    0.2763   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2043    0.1156   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5191   -0.2010    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7135   -0.5046    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7185   -0.5002    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5877   -0.8203   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1679    0.8208   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5541   -0.6077   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11314310
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-14
-10
-18
-7
-13
-16
-11
-9
-4
-19
-17
-5
-15
-3
-2
-6
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-11 0.37
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 0.3
-20 0.12
-21 0.69
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.37
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.88
-6 -0.55
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 4 donor
-1 5 donor
-1 6 donor
-3 3 5 11 cation
-5 2 3 7 9 11 rings
-6 10 14 15 17 18 19 rings
-6 20 22 23 24 25 26 rings
-6 7 8 9 12 13 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00ACA48600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.0099
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17561358500712424216
-10076449 9 12324247161872476165
-10299344 5 18113620080014395834
-10319926 262 18272643575941725521
-11315181 36 18334015004133106765
-11524674 6 17703788141215172079
-12091667 2 16877663444335358141
-12166972 35 18113337531360035508
-12236239 1 18040156236385090637
-12516196 113 18040151817069750796
-13288520 33 18334012809399297029
-13533116 47 17095798838015249400
-13885169 127 18343304743020517192
-13911987 19 15140950777973174027
-14068700 675 18260831509740521772
-14251764 18 17821449058573489944
-14840074 17 17095518500245068442
-14849402 71 18189058749723830580
-14856354 85 18409731776962631375
-14933364 13 18202001032305560024
-15021287 119 17676213468017471293
-15119646 104 17604143749408121162
-15183329 4 17095238133849727794
-15301273 46 17917994958542564892
-15348495 7 17774713281425954218
-15352257 5 18412263909471704510
-15419008 47 17632291251300762792
-15419008 91 18058995234314462216
-15510794 2 17632300051128854942
-15716309 27 17676487229021557400
-1577012 14 17822290163446345096
-15849732 13 17632576046260500164
-17093844 174 17774999086025117537
-17780758 139 18409165511579339365
-20105231 36 17346606283532793998
-20281389 69 14836402528215485570
-21150785 3 13695586663652065654
-21792961 116 16988568949299517492
-220451 1 18187361013554073098
-23035841 295 18333449850180792266
-23081809 10 17822015315382892436
-23389318 12 17095524032874965782
-23516275 137 18193576488125135730
-23522609 53 17751104473382035020
-23559900 14 18273494576920520049
-34797466 226 17821736005929275886
-397830 11 17773867769953427544
-4325135 7 18113337509668284390
-437795 51 17561091280970072790
-44389302 135 18042391458406431426
-4938544 92 18336261233369428381
-5219985 9 17676488345929846156
-5265222 85 18200315553804609046
-54039377 194 17677059066080551075
-57527295 17 16557617514677568449
-58260988 114 16589171458200450251
-5969126 39 16515677832160119005
-6441014 3 17467363643941531435
-6691757 9 18412549795975141387
-9953998 17 18272370867531381345
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-524.87
-25.35
-1.62
-1.32
-35.13
-0.65
-0.01
-3.61
--2.74
--4.72
-0.02
-1.95
--0.13
--0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1167.807
-
-> <PUBCHEM_SHAPE_VOLUME>
-281
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL220241.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL220241.sdf
deleted file mode 100644
index 83b3b430356aa62f6cfa37e339436563fe884f10..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL220241.sdf
+++ /dev/null
@@ -1,542 +0,0 @@
-16095342
-  -OEChem-10062121563D
-
- 72 77  0     0  0  0  0  0  0999 V2000
-  -11.8407   -3.7982    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4125    0.7721   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1303    2.6875    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6257   -3.7523    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3080    1.1055    1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6562   -2.1236   -0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5106   -0.8201    0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0122   -1.3040   -1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5255    1.4054   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9256   -2.5872    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4530    2.9669   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9260   -4.5233   -0.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8129   -4.1746   -1.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5530   -1.7789    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3788   -2.9203   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0921   -0.9184   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1380   -3.0512    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9689   -4.1653   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9402   -0.3866    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4980    0.0380    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1678   -0.8826    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7823   -1.6013   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2052   -0.2840   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0828    1.0350   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8339    1.0339    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8155   -2.6570   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3764    0.0347    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1971    0.4248   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8512    1.6785    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3453    1.6957   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4674    0.6439    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3771    1.5740    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8158   -3.8274   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9925    1.9652   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1147    0.9134    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1666    3.3130    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9666    1.8555    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1267    3.4645   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8607    2.8231    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4853    4.4443   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1919    4.5957   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4978    5.0856   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3715   -1.1388    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0207   -1.2404    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1851   -2.3250   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7005   -3.2336   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6850   -1.1448   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8487   -0.1403   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3600   -3.6805    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8521   -2.7940    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5582   -4.7280   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1855   -4.8331   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1854   -1.1808    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2752   -0.1029    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4288   -1.9206    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4380   -0.5922    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0604    1.2881    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0741    1.0828    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8755   -0.0760    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1078   -0.1680    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9063    0.2386   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8182    1.9951   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0114    0.1538    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4519    2.4470   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6567    0.6103    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6831    1.9450    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0953    3.5350   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5003    4.8324   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5674    5.1051   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8403   -5.0351   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9852   -3.6040   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7462    5.9665   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 29  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 37  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 26  2  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 67  1  0  0  0  0
- 12 33  2  0  0  0  0
- 13 33  1  0  0  0  0
- 13 70  1  0  0  0  0
- 13 71  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 27  1  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 28  2  0  0  0  0
- 24 30  2  0  0  0  0
- 24 31  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 58  1  0  0  0  0
- 27 59  1  0  0  0  0
- 27 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 62  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 63  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 37  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 40  2  0  0  0  0
- 38 39  2  0  0  0  0
- 38 41  1  0  0  0  0
- 39 66  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 68  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 69  1  0  0  0  0
- 42 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16095342
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-184
-69
-167
-147
-183
-58
-166
-192
-86
-133
-178
-190
-81
-5
-75
-119
-60
-95
-156
-189
-45
-43
-199
-53
-161
-24
-73
-78
-188
-21
-118
-56
-149
-101
-37
-165
-79
-11
-179
-6
-99
-128
-89
-139
-174
-98
-93
-42
-154
-92
-85
-176
-152
-107
-145
-106
-90
-59
-76
-186
-74
-88
-173
-201
-142
-19
-102
-55
-204
-104
-144
-125
-134
-50
-181
-97
-105
-112
-61
-34
-169
-71
-164
-170
-157
-103
-162
-202
-100
-108
-41
-120
-132
-77
-63
-15
-180
-80
-126
-23
-84
-191
-44
-153
-72
-205
-10
-146
-116
-197
-182
-111
-196
-194
-150
-29
-17
-172
-124
-4
-7
-70
-48
-26
-38
-148
-13
-123
-206
-129
-159
-137
-187
-52
-168
-12
-117
-127
-163
-198
-115
-177
-94
-114
-175
-160
-47
-91
-110
-122
-18
-64
-31
-67
-151
-200
-35
-141
-39
-27
-185
-36
-28
-2
-32
-158
-195
-33
-51
-193
-9
-203
-62
-40
-14
-87
-155
-121
-96
-3
-68
-131
-113
-136
-54
-22
-20
-30
-57
-16
-130
-143
-65
-66
-83
-25
-135
-138
-171
-82
-109
-140
-46
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.56
-10 -0.41
-11 -0.55
-12 -0.41
-13 -0.88
-14 0.27
-15 0.27
-16 0.27
-17 0.28
-18 0.28
-19 0.28
-2 -0.36
-20 -0.15
-21 0.26
-22 0.19
-23 0.23
-24 0.08
-25 -0.15
-26 0.29
-28 0.16
-29 0.39
-3 -0.17
-30 -0.15
-31 -0.15
-32 0.09
-33 0.37
-34 -0.15
-35 -0.15
-36 0.08
-37 0.54
-38 0.12
-39 -0.15
-4 0.24
-40 -0.15
-41 -0.15
-42 -0.15
-5 -0.57
-57 0.15
-6 -0.81
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.37
-68 0.15
-69 0.15
-7 0.05
-70 0.4
-71 0.4
-72 0.15
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 10 acceptor
-1 11 donor
-1 13 donor
-1 2 acceptor
-1 5 acceptor
-1 6 cation
-3 12 13 33 cation
-3 7 8 22 cation
-5 4 10 12 26 33 rings
-5 7 8 20 22 23 rings
-6 1 6 14 15 17 18 rings
-6 24 30 31 32 34 35 rings
-6 36 38 39 40 41 42 rings
-6 9 20 23 25 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00F5986E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.8562
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.24
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10029044 110 10159704586662047115
-10533779 1 8934995958475809702
-11421887 103 9439108815396434490
-11421887 45 8141787345329202998
-11578821 258 9079126557933676747
-11607047 74 18335423530548794844
-11672396 167 18411133650663121373
-117089 54 18337677412677072484
-12124843 1 17749392541955649660
-13974486 7 18337102380970617858
-14359421 15 17968376728278569370
-14617042 71 9943536223979693379
-15152005 1 18339646633586386622
-15152005 77 18130218255670390999
-15510800 12 18339357445333507204
-19304671 126 11314317110066764480
-2026 5 18412262822918545767
-20609170 94 18411425004618403766
-20982279 24 17895486921041592595
-21033648 29 10159111971407098232
-212700 22 18411689990150320415
-21895431 317 18340768230516103991
-21987483 16 18342454868125137480
-22002106 203 18411133619854506298
-22899556 105 17968370161478957713
-23523787 8 15285365015805933760
-23523788 1 17560528279213248188
-2835820 83 18410858754816977487
-2851757 41 18411422791101848967
-3525247 18 7924186297357783102
-3918712 181 9007053565334751398
-4516262 110 8574719005299075733
-59521506 201 8358247121499697222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-795.15
-44.08
-7.18
-1.54
-88.6
-0.53
-0.34
-82.15
-5.02
--4.82
--2.63
--1.64
-0.44
-3.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1738.56
-
-> <PUBCHEM_SHAPE_VOLUME>
-430.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2204532.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2204532.sdf
deleted file mode 100644
index 4f89a926ebf5cf2dc48614767bb7056edea04124..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2204532.sdf
+++ /dev/null
@@ -1,416 +0,0 @@
-25206346
-  -OEChem-10062121563D
-
- 64 68  0     0  0  0  0  0  0999 V2000
-    2.6745   -2.2174    0.0826 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4606    0.5905   -1.3879 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7564    4.0746    1.3145 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9608   -2.7349    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2632   -3.5616   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7404    0.3245   -1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8577   -1.3799   -0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0205   -0.5000    0.9167 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3771    2.2003   -0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5221    3.5771   -0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0066    1.8449   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1278   -1.7649    2.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5508   -3.1314   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4318   -3.7678   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4939   -4.6259   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3734   -2.4023    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8004   -0.5400   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0732    0.4957    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1670    1.1911   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0486    0.8769    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4116    2.5230    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2037    1.9160    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1728    3.7008    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7532    2.7118   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9307    4.4929   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0812    2.8346    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2290    4.8126    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7561   -3.8112    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4829    3.9465    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5568    4.9354    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9933   -0.1682   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1874   -2.2590   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7940    0.6850   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0381   -1.4986   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2742   -3.9705    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1011   -5.0873    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0974    0.4014   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2915   -1.6892   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2464   -0.3589   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4052   -2.6666    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5130   -2.7063    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4862   -3.7200   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3020   -3.7463   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4054   -5.1824   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5891   -5.1411    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3244   -1.2285   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9194    0.3795    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4217    2.2239    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3807    1.8768   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8165    4.0098   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3349    5.4131   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9765    4.7982   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4836    5.5883    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8697    5.8003    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9495    2.0017    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5518   -4.7193   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7773   -3.0384    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6902   -4.2800    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3281   -5.9383    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0089   -4.9924    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4356   -5.3282    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0777    1.4344   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1865   -2.2745   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1042    0.0831   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 28  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 17  2  0  0  0  0
-  8 18  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 21  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 55  1  0  0  0  0
- 12 40  3  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 47  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 30  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 40  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 37  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 38  2  0  0  0  0
- 35 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 62  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 63  1  0  0  0  0
- 39 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25206346
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-49
-84
-67
-95
-12
-19
-96
-97
-56
-31
-59
-29
-72
-32
-73
-80
-91
-69
-18
-8
-68
-11
-60
-44
-77
-53
-10
-37
-76
-41
-71
-66
-16
-75
-54
-48
-36
-64
-88
-81
-7
-50
-39
-3
-83
-82
-79
-90
-27
-15
-22
-63
-13
-51
-74
-14
-42
-24
-43
-46
-86
-45
-40
-57
-21
-92
-94
-23
-28
-55
-25
-85
-33
-65
-89
-35
-34
-38
-20
-26
-17
-52
-70
-47
-5
-30
-87
-93
-61
-4
-58
-9
-78
-6
-2
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.18
-10 -0.57
-11 -0.55
-12 -0.56
-13 -0.1
-14 -0.2
-15 -0.2
-16 0.63
-17 0.44
-18 0.23
-19 0.3
-2 -0.08
-20 -0.15
-21 0.41
-22 -0.15
-23 0.1
-24 -0.15
-25 0.37
-26 0.12
-27 -0.15
-28 0.48
-29 0.19
-3 -0.19
-30 -0.15
-31 0.09
-32 0.08
-33 0.54
-34 0.18
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.36
-41 0.1
-42 0.1
-43 0.1
-44 0.1
-45 0.1
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-53 0.15
-54 0.15
-55 0.37
-6 -0.57
-62 0.15
-63 0.15
-64 0.15
-7 -0.49
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 11 donor
-1 12 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-3 28 35 36 hydrophobe
-3 9 10 21 cation
-5 2 8 17 18 19 rings
-6 23 24 26 27 29 30 rings
-6 31 32 34 37 38 39 rings
-6 9 18 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01809E4A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-148.5092
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.987
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18043816369023462400
-11409948 41 17983283014651048495
-11478447 30 18262226742546106595
-11607047 403 18199736120173135104
-117089 54 18338244855445587711
-11966995 16 18261384599160902743
-12124843 1 17894917295485555799
-13383668 1 18190162659044007656
-13560911 43 18343022206986443870
-13782708 43 18334011696918378189
-13944108 23 8646505015411252982
-13947947 140 18336555919649678287
-15351339 4 18040998423474238562
-15530120 55 17387434366943964092
-15538507 32 18339644563670963023
-16990366 60 18411133628175324466
-17324776 126 18263358084234678362
-19315092 285 18060149768530610953
-19319366 153 18337118977188110332
-19841028 212 18271811289396448931
-20775438 99 18049434044339182515
-208703 8 18409442553564770711
-22956985 138 18411132529176257080
-23569943 247 18410015404182317819
-24893989 43 17414729966251976959
-24983565 74 17986388009175155087
-2835820 82 18339644572719515203
-32027 91 18411695479097750381
-3504750 166 17614844016275903922
-45266715 3 18189052152447335344
-49967989 163 17835529215648188428
-50009960 94 18336249194095705355
-6201460 15 18045498608534478162
-6441014 3 18267022760932117891
-6697151 62 18058713759485671453
-9831232 110 18119246410380047477
-9980921 52 17987222517368289263
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-774.13
-24.24
-8.61
-1.75
-34.35
-1.72
--0.05
--45.89
-2.76
--0.97
--2.58
--1.72
--0.29
--1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1669.344
-
-> <PUBCHEM_SHAPE_VOLUME>
-431.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2205426.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2205426.sdf
deleted file mode 100644
index fe48751bbd7212a5d37cf85bb7852e714cd1c733..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2205426.sdf
+++ /dev/null
@@ -1,414 +0,0 @@
-71455860
-  -OEChem-10052120443D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-   -2.0397    4.1495    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4853    3.0255    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0770    1.2400   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7707    0.0035    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0658   -1.5630    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4184   -3.1311   -0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6625   -3.8156   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6358    1.4277    0.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8112    1.7130   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1000    1.6474    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1484    2.0067   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0512    0.6252   -2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0350    2.9866   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1876    1.1474    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4336    3.0189    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6165    2.4751    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3783   -1.3013    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3778   -2.2317    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7829   -2.8213   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7585   -2.3714   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0903   -0.8644    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9568   -3.4849   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8697   -2.6572   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8131   -1.3323    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0356   -1.9037   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9791   -0.5788    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2999   -0.0831    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5385   -0.6606    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2278    1.2490    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6663    0.1303    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4141    1.9546    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7763    0.2758   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9865    2.2490   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8199    1.1400   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6789    2.8634   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1615    0.9361   -3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6271   -0.3068   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9051    0.3956   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3762    3.2884   -2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9248    2.8317   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5112    3.8368   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6282   -0.0199    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4283   -2.0090    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2823   -4.0460   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6701   -4.2817   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8366   -3.4595   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0083   -1.1088    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8655   -2.1429   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9889    0.1958    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6682   -1.6999   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2943    1.7687    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6568   -0.2741    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4122    2.9986    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 19  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 30  2  0  0  0  0
-  8 31  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 43  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71455860
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-94
-71
-99
-7
-123
-88
-120
-126
-21
-97
-63
-84
-104
-111
-41
-33
-61
-76
-2
-117
-47
-110
-67
-62
-130
-23
-73
-57
-103
-53
-20
-65
-49
-66
-100
-58
-108
-92
-132
-127
-6
-125
-105
-48
-95
-3
-25
-90
-115
-69
-113
-31
-74
-16
-70
-12
-128
-131
-87
-14
-59
-36
-96
-75
-81
-79
-32
-109
-77
-39
-102
-9
-86
-78
-11
-114
-83
-68
-43
-91
-107
-64
-121
-34
-38
-22
-17
-50
-44
-98
-4
-112
-55
-118
-101
-89
-52
-60
-13
-27
-15
-93
-56
-8
-72
-54
-40
-85
-82
-119
-26
-35
-18
-42
-5
-30
-122
-24
-46
-45
-29
-10
-37
-133
-124
-19
-28
-51
-106
-80
-116
-129
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.03
-14 0.03
-15 0.64
-16 0.64
-17 0.41
-18 -0.15
-19 0.72
-2 -0.57
-20 0.1
-22 0.16
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.87
-30 0.16
-31 0.16
-32 0.4
-4 -0.6
-42 0.4
-43 0.15
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.6
-7 -0.62
-8 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 6 donor
-1 8 acceptor
-4 10 14 15 16 rings
-4 5 6 7 19 cation
-4 9 11 12 13 hydrophobe
-6 20 21 23 24 25 26 rings
-6 5 7 17 18 19 22 rings
-6 8 27 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-61
-
-> <PUBCHEM_CONFORMER_ID>
-0442547400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.5488
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.972
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17834133947655040831
-10369192 42 17845375617363650268
-10670039 82 18263375827518674054
-11115154 58 17914869129111871647
-11595378 159 17895739782165578610
-12156800 1 18196964199270933660
-12422481 6 17968104083912581780
-133893 2 16590299612031524125
-140371 6 18190753113773216055
-14068700 675 18197211662776296495
-14279260 333 17631178473088174870
-14415360 78 17760080718511632412
-14840074 17 17749685029259980229
-14955137 171 17905329881191427539
-15324884 4 17245840234349744685
-15419008 145 18337938083607447968
-18336668 15 18042964470687049743
-19309040 13 17273986735172068513
-21236236 1 18412543240963874250
-21304303 282 14130712819602985125
-21756936 100 18131340900519490960
-21927370 108 17822861999170741418
-238 59 16963485584086626599
-24771293 8 18059307534877799363
-25019877 29 17416698048847737870
-3459 110 18408319982552533428
-376196 1 15726672471371891837
-392239 28 18339930414759665760
-445580 44 17095512994413057958
-469060 322 17095237034042681246
-552612 73 18340498768626282846
-6287921 2 18337125474813680454
-6700243 42 17410251655387244470
-7064713 232 18336557035792120188
-7808743 9 18412825755106282706
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-596.34
-11.89
-5.05
-1.73
-19.1
-0.2
-1.33
--2.1
--5.01
--6.4
-0.22
--1.03
--1.6
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1307.411
-
-> <PUBCHEM_SHAPE_VOLUME>
-317.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2205766.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2205766.sdf
deleted file mode 100644
index c63ee3e1c9b96a5b5291a16e1e67b67151c2fdf2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2205766.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-44557921
-  -OEChem-10062121563D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-   -3.5301   -0.5456    0.7968 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3839   -1.6653    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2020    0.4583    1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1477    0.2343   -0.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0082    1.1676   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7963   -3.0151   -0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2677   -0.6522    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2812    1.6298    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3364    0.4254    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9656    1.4691   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4839    1.8808   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1321    1.1524    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0777    2.5640    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0004   -1.1939    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8267   -0.4523    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3623   -0.9905   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6254   -0.2277   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9325   -2.4587   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3243   -2.2644   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7844   -0.9171   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6518    1.2359   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0293   -0.2271    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8231    1.8881   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9847    0.5041    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5636    0.2307   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1168    2.7730   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0766    1.0788   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6565    2.1019   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8144    0.9279    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7078    0.2921    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8176    2.0056    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0127    2.5349    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0629    2.5377   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4932    3.5531   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8503    0.5374    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8113   -3.0882   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1950   -2.7516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8305   -1.9971    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7309    1.7940   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8985    2.9670   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9277    1.2504    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8214   -0.4623    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 14  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 22  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 35  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44557921
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-10
-14
-11
-5
-7
-13
-3
-4
-15
-12
-9
-2
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 1.45
-10 0.36
-14 -0.01
-15 -0.15
-16 0.03
-17 -0.03
-18 0.16
-19 0.16
-2 -0.65
-20 -0.11
-21 -0.15
-22 0.14
-23 -0.18
-24 0.6
-25 0.42
-3 -0.65
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.91
-40 0.15
-41 0.4
-42 0.4
-5 0.6
-6 -0.62
-7 -0.57
-8 -0.71
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-1 9 donor
-4 10 11 12 13 hydrophobe
-4 7 8 9 24 cation
-5 5 7 8 22 24 rings
-6 5 17 20 21 22 23 rings
-6 6 14 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A7E66100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.3155
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.886
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040723575568339217
-10411042 1 17764023962942576695
-11089746 13 17489866051340492144
-11973863 73 17750219363080464234
-12107183 9 18336819776623016202
-12236239 1 18335139834534953722
-12403259 118 17967821578085418559
-12403259 415 18059851818021844899
-12507557 5 18408328799993765785
-13103583 49 12108078721717460157
-13402501 40 18261952956077391469
-13583140 156 18040442100686548579
-13740256 8 8934993776679376063
-13785724 45 17905605498260352282
-14466204 15 18335700516244677656
-14790565 3 18191592054752154708
-14856354 85 15719400537577991082
-15142383 8 17603860079892837540
-15183329 4 18411132515821142060
-15188451 53 15358276986703022961
-15238133 3 17748835120189003900
-15461852 350 17203603839725686028
-15537594 2 11386368157635627688
-17780758 139 11963388523314235117
-17844677 252 18114472274197689232
-200 152 9223237334128053610
-20281389 69 18260829297663032784
-20511986 3 18200300126714514074
-21033648 144 18261388889611100277
-21033648 29 18342729758463303048
-21054139 6 11959731569031114588
-21150785 3 12463566310276673296
-21236236 1 18340483456756415015
-21279426 13 18339930312049910670
-21298829 104 18200879470052280313
-21315764 268 18268429225203249513
-21421861 104 17896023383536326634
-23402539 116 18131629010503099956
-23559900 14 17632019753975373026
-2838139 119 18408315580058295413
-335352 9 18412544302268949158
-34934 24 18408317783508380322
-350125 39 18270403922723048275
-3737641 26 11242235325844844456
-4325135 7 18272931640368880879
-5104073 3 18195806487158579498
-5372103 7 17678718070181381781
-5385378 56 18269283374123871603
-5486654 36 9295286175571291519
-59755656 215 18270968951688203742
-6327066 14 18336539422706317517
-6328613 192 18336270136968365324
-7226269 152 17988927781875607016
-7495541 125 13190336916146511542
-9981440 41 18336271159101756987
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.13
-15.71
-2.69
-1.02
-9.73
-0.75
-0.02
--9.72
--0.71
--2.17
-0.62
--1.58
--0.07
-0.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-971.779
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2206666.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2206666.sdf
deleted file mode 100644
index 00405df03ba2fa96f1da23bf7f297b8c2a879a78..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2206666.sdf
+++ /dev/null
@@ -1,479 +0,0 @@
-57505528
-  -OEChem-10062121563D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -7.6061   -1.7589   -0.3105 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3131   -2.1705    1.3884 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2989   -0.2460    1.2208 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7514    1.7001   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4324    1.6151    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9654    0.9917   -0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7234   -1.3009    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9413   -0.2022    0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3852   -2.7676    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3384    0.4222   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2588    1.5206    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4911   -0.6731   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6183    1.8751   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4238   -0.0696    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3944    1.3468   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2006    1.0647    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8772   -1.6358   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3202    0.3105   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3855    0.5627   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3472    2.2228    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4730   -0.7848   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7066    2.5771    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3875   -0.2932   -2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3026   -0.7511   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5711    2.7508    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5925    0.3540   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6511   -1.2000    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5060   -2.2858    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5401   -3.1748    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4455    0.0073    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3334    0.8016   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9153    0.4653   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5150    0.7114   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4845    2.3996    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2949   -1.2496   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6568    2.9919    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3777   -0.3729   -3.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2016   -0.9772   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8697    1.0650   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6415    3.2976    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6622   -2.2666    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7189   -4.0884    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 17  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 39  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 41  1  0  0  0  0
- 29 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57505528
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-96
-130
-73
-195
-155
-184
-156
-168
-35
-129
-5
-69
-128
-18
-133
-123
-141
-119
-153
-45
-122
-139
-92
-151
-38
-78
-170
-134
-191
-94
-89
-118
-124
-193
-71
-90
-182
-189
-99
-85
-149
-111
-147
-101
-112
-144
-116
-98
-164
-154
-146
-148
-3
-171
-117
-192
-108
-127
-57
-16
-61
-43
-135
-80
-125
-100
-131
-140
-86
-2
-169
-121
-167
-28
-194
-36
-1
-81
-132
-126
-166
-110
-142
-102
-68
-6
-22
-27
-174
-152
-186
-183
-138
-15
-136
-137
-91
-29
-67
-66
-165
-103
-52
-157
-26
-187
-145
-23
-161
-109
-50
-53
-21
-31
-162
-72
-175
-49
-105
-150
-58
-54
-56
-113
-79
-13
-30
-185
-9
-188
-48
-173
-55
-42
-115
-120
-60
-87
-74
-24
-143
-114
-70
-97
-12
-20
-95
-33
-44
-40
-65
-93
-180
-104
-63
-25
-8
-59
-172
-77
-19
-178
-37
-41
-4
-88
-158
-32
-107
-34
-17
-39
-84
-176
-76
-177
-160
-10
-46
-159
-190
-14
-179
-75
-11
-64
-51
-181
-106
-83
-163
-47
-62
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.34
-10 0.09
-11 0.12
-12 -0.14
-13 0.08
-14 -0.15
-15 -0.15
-16 0.54
-17 0.14
-18 -0.15
-19 0.59
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.11
-25 -0.15
-26 -0.14
-27 1.16
-28 -0.3
-29 0.08
-3 -0.34
-30 0.15
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.23
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.55
-7 0.51
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 5 acceptor
-1 6 donor
-3 7 9 17 cation
-5 7 9 17 28 29 rings
-6 10 12 14 18 21 23 rings
-6 11 13 15 20 22 25 rings
-6 7 8 17 19 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-036D76F800000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.659
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12391510897238236047
-10280341 67 11459584668086695350
-10319926 262 15339121268831859085
-10622 236 17900532386042735754
-10670039 82 13767919083819947238
-11409948 35 18261390006630222667
-11505856 67 9796541440483625936
-11991303 11 17828478072922699757
-12166972 35 18260833687293527172
-12422481 6 16343705434689562613
-12616971 3 17489586805394000341
-13533116 47 18341048609516447184
-13782708 43 18335977640804373207
-13955234 65 18197492042315528280
-14251764 30 18187365450102543093
-14347332 77 18410291380809955429
-15019793 15 18122062280301123171
-15163728 17 11530774639553177488
-15183329 4 17676486125030398021
-15326921 28 16700353906276350201
-15348495 7 13542458786936540180
-15352257 5 18114185271925454267
-15475509 35 18413665816729326496
-155225 6 10663516241578597850
-17134984 74 18113058251348489618
-18393751 57 10663826286999053221
-1979834 28 16559039263903766284
-20567600 234 9583519824092345937
-20567600 247 18333450928570933618
-208703 8 18340205177261947470
-21033650 10 16153982440264720205
-21344244 181 17894354405925258795
-21792934 111 15338846357176905515
-22061861 79 17968090923858220541
-2303208 19 18114739430217645869
-23516275 100 14708065443324956158
-23522609 53 18053137057435918825
-23559900 14 18187645859679541529
-23569943 247 18410011001646206283
-2748736 6 7997971275633053047
-3004659 81 17274550939451482765
-312425 54 15195561299552079526
-328310 630 11314298435427486479
-3472631 163 10953749893418260984
-34797466 226 16660928880256664709
-3680242 22 17917991715272427469
-3729539 64 18260263023579147475
-4073 2 17911515712012697769
-4098825 35 17821729386709907173
-437795 160 14620790532161823863
-439807 62 18333453123251872383
-46194498 28 17168426064353492132
-465052 167 18342741810573876756
-484989 97 18041571320561504186
-5104073 3 16701456926549072545
-513202 73 18411139122193311725
-513532 50 16805597097454917316
-5364581 5 12894773892395945475
-6034566 193 8286188479262479993
-6058803 2 16770689939909493581
-6697151 62 17987497300211205185
-6712543 237 15338828721324173182
-8863177 126 18339081622079986475
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.32
-20.91
-3.11
-1.76
-15.85
-0.33
--0.37
-19.2
--0.92
--4.44
-1.78
-0.7
-0.03
--1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1209.784
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2208034.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2208034.sdf
deleted file mode 100644
index d70e0e55597dc4effb7a874123298d528fa47f0b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2208034.sdf
+++ /dev/null
@@ -1,375 +0,0 @@
-57991377
-  -OEChem-10062121563D
-
- 61 65  0     1  0  0  0  0  0999 V2000
-   -5.8915    4.9988    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5669    1.6092   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2058    3.3216    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9713    2.3772   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6679    0.2054    0.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2360   -2.9342   -0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9161   -2.6901   -0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9073   -4.8673   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2777    1.9315    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
-    7.5767    1.3651   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1772    2.5078   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5777    3.7396   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0738    1.2422   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4009    2.6874   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1877    3.3173    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5825    4.1516   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4870    4.7475    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5378    1.0496   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5719   -0.6698    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2738    0.7568   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3693    0.0184    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3036   -1.6636    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7599   -0.5387   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6732   -1.5984   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8415   -0.5671   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9371   -1.3056    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4112   -2.3950    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2233   -2.5261    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6796   -1.4014   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2906   -3.2897    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9565   -3.5262   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4759   -4.6535   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6703   -5.4002   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2903    1.8964    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4432    0.4728   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2534    1.1054    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2706    2.5067   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8626    2.4330   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6111    4.6097   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0973    3.9851    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7744    3.9150    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8845    2.5056    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8870    2.0630   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1099    3.1417    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4669    3.1828    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2110    0.0339    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2214    4.3452   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6441    4.4168   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9974    5.4538    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1131    4.9444   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6208    1.5451   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3535    0.2107    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9278   -1.7757    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9056    0.2044   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8707   -0.7515   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5927   -2.1001    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0281   -3.2905    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0587   -1.2868   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9830   -3.6222   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4491   -5.1257   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6242   -6.4801   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7 30  2  0  0  0  0
-  7 31  1  0  0  0  0
-  8 31  2  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 52  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 54  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 32  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-57991377
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-4
-10
-37
-21
-25
-5
-29
-40
-34
-38
-3
-18
-22
-33
-26
-42
-27
-7
-43
-35
-8
-12
-39
-9
-36
-17
-31
-28
-16
-41
-44
-11
-32
-24
-20
-23
-14
-19
-30
-2
-13
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-12 0.27
-13 0.57
-14 0.37
-15 0.37
-16 0.28
-17 0.28
-18 0.1
-19 0.12
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.1
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.9
-30 0.31
-31 0.72
-32 -0.15
-33 0.16
-4 -0.84
-41 0.36
-46 0.37
-5 -0.55
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 -0.6
-60 0.15
-61 0.15
-7 -0.62
-8 -0.62
-9 0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-4 6 7 8 31 cation
-5 3 9 10 11 12 rings
-6 1 4 14 15 16 17 rings
-6 18 20 21 24 25 26 rings
-6 19 22 23 27 28 29 rings
-6 7 8 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-81
-
-> <PUBCHEM_CONFORMER_ID>
-0374E0D100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.8117
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.048
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18334017220046412676
-100830 39 18267022950347781766
-10675989 125 18050852109232571241
-10864689 126 18411427172453690508
-10917259 128 18268695277933764792
-10917259 69 18410013218318276532
-10937287 8 18339923714969834543
-10951579 204 18266197183040915052
-10985338 8 18343293769975818306
-11374522 174 18265063443985871781
-11386260 185 17405699282517052295
-11408170 253 18194977459396890484
-11477941 20 17624967618674407606
-11761917 142 18268982267194951944
-11828042 163 18269281154353383684
-12107183 9 18263065675109540986
-12888983 3 17628344185426059240
-13726171 33 18410296895737634545
-14251764 75 18268997492689972353
-14747282 140 18337112362727587981
-14790565 3 18411419492524338995
-15152005 290 18410572881423990567
-15198563 99 17911788386987217159
-15400415 2 18339640040616661385
-15419008 42 17988375836361861918
-15439362 3 18339927018010818366
-155225 5 18339923826179600136
-155225 6 18338798893094502041
-15569901 51 17833269001525091160
-15604295 49 17766839808474924624
-15980000 95 17329710916940746966
-16126227 98 18339646744991408643
-16728433 281 18269010803179452396
-16990350 14 18338234843544615266
-19053607 189 18267852909396038601
-19302320 297 18121214273182663083
-19304152 47 18336557100686446755
-19304671 126 17702674228604107181
-19309040 13 18201433624007105799
-20691028 202 18411410709659220408
-21133410 127 18043813087173519092
-21772523 7 17318155132239521805
-21859007 373 17914326030248813200
-21987440 362 18411144615081723470
-22033318 11 17895184486150152136
-23576562 1 17769089043829189959
-437795 171 18044649802616424317
-44280116 191 18119546348941869452
-5047190 92 18338518513803612529
-5219985 13 18342452621535696023
-5265222 85 18412825798351536417
-53794403 172 18051975814590369439
-5776283 40 18342735264838678225
-5951187 136 17984707718455737159
-6058803 2 18191561173490079626
-6176135 31 18122054304619980169
-6201320 215 18268424819210038096
-636775 72 18051127292694506144
-6475588 51 18050282863052896052
-6700243 42 17189859008013235350
-7808743 9 18339075012009721746
-7970288 3 9619545863557520723
-9849439 229 18337674109936847487
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-637.5
-21.13
-8.53
-0.93
-23.9
-1.35
--0.13
--38.4
-1.19
--7.91
-0.15
-0.6
-0.07
--1.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1385.096
-
-> <PUBCHEM_SHAPE_VOLUME>
-345.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL221536.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL221536.sdf
deleted file mode 100644
index 1e211546f42d427fbf10de4c46de638627aa2050..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL221536.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-9840393
-  -OEChem-10062121563D
-
- 36 41  0     0  0  0  0  0  0999 V2000
-   -1.1743   -2.6123   -0.0016 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3760    3.1644   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6940   -1.9982    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1120    3.7326   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7471    1.6256    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4399    0.4229    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6451    1.5060    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9006   -0.8985    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2314    0.2259    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5028   -1.0265    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1656    3.0547    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8457    0.0024    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6198   -0.3315    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9545   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1989    2.8626   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7104   -1.7602   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0458    0.7525    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2010   -2.0679   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8651    0.3614    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9626   -2.4213   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2840    0.1025   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3580   -1.2856   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0957   -0.3033    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1421   -1.6832   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7148    3.3295    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7161    3.3286   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4167   -2.9720   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2089    4.7431   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0144    1.8390    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2704   -3.1516   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8933    1.4442    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0117   -3.5078   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1977    0.6911   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3305   -1.7713   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0174    0.2718    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0997   -2.1958   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 10  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 18  2  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9840393
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.11
-10 0.08
-11 0.44
-14 -0.15
-15 0.54
-16 0.04
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-27 0.27
-28 0.37
-29 0.15
-3 -0.05
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.73
-5 -0.14
-6 -0.01
-7 0.09
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 1 9 10 13 16 rings
-5 3 6 8 12 14 rings
-5 4 5 7 11 15 rings
-6 12 14 17 18 21 22 rings
-6 13 16 19 20 23 24 rings
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0096270900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.837
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.137
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194402196346633830
-10319926 262 18052514618860555050
-10369192 42 16984590001328598192
-10411042 1 18410856581119926787
-10616163 171 18339643317876629070
-10675989 125 16605178877816204773
-10688039 33 18186522107425009413
-10906281 52 18267043750157315855
-10967382 1 18194682793999619973
-1100329 8 18265897036986805875
-11045515 52 18186800275008104277
-11265709 11 18410296921111434737
-12107183 9 17542499440886540402
-12166972 35 17749393672101305998
-12236239 1 17821729416732362862
-12293681 4 18260275178257480667
-12403259 226 18341046316573415336
-12516196 113 18411698819933187403
-12553582 1 18339066172750319806
-12788726 201 18261671472172649170
-13004483 165 18410282593422769482
-13140716 1 18122338253386706568
-13544653 18 18334019405757050002
-138480 1 15167981841249698573
-13862211 1 18410852178815904334
-14787075 74 18114746035466020242
-14790565 3 17691692181965147889
-14866123 147 18196093235975132673
-15042514 8 18266458694312871848
-15131766 46 14906459075705554994
-15196674 1 18410573998057802818
-15352361 1 18410855477413707911
-15927050 60 17548701137565103460
-1601671 61 18341615940167510186
-16087824 20 18266179436247070645
-17357779 13 18338500993914503253
-17492 89 18194117422286939954
-17980427 23 17489601064748544817
-19591789 44 18410855430168983288
-20028762 73 18058166314169101319
-20510252 161 18270399365472356688
-20642791 35 18268151040646215084
-20775438 99 17047901027591466399
-21029758 11 18410009961619905075
-21049683 271 18044666522881116877
-21236236 1 18341612555870534937
-21267235 1 18410582794198518662
-21279426 13 18337105653571407407
-21285901 2 18130518435261505838
-21478907 32 18410292471530597370
-21641784 216 18114197319234795956
-221357 26 18335973255896069079
-221490 88 18119253019659703355
-22182313 1 18266715017729755016
-2297311 6 18340779165149269110
-23352939 185 18272375295130954504
-23366157 5 17826508061253365869
-23402539 116 18342452638599397303
-23557571 272 18200600190103810572
-23558518 356 18046356236177460954
-23559900 14 18267858566263216003
-23845131 108 17404313897502713801
-283562 15 18337391530620545043
-3004659 81 18114180843935387318
-3091708 16 9136649710855870496
-3178227 256 18335715966102112259
-335352 9 18410573986064074621
-3421961 26 18268147737241221761
-34934 24 18339356478564951854
-350125 39 18411420583615045048
-352729 6 17907571424374523244
-5104073 3 18411981364541391482
-5283173 99 18114734928606792229
-59755656 215 18266459806425078503
-6443956 14 18336828709584818092
-7164475 11 18337113363433283958
-7364860 26 18123469655173087313
-8863177 126 17752218437917523467
-9709674 26 18126566709125323782
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.93
-10.05
-3.76
-0.61
-1.95
-3.08
-0
--6.1
-0
--1.02
-0
-0
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1114.226
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL223257.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL223257.sdf
deleted file mode 100644
index f517fd65acb2220fc03acb6aa5e4685f978293a2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL223257.sdf
+++ /dev/null
@@ -1,426 +0,0 @@
-11784520
-  -OEChem-10062121573D
-
- 54 56  0     1  0  0  0  0  0999 V2000
-    4.2127   -3.0161    0.0138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.1242    1.0814   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7513    1.7195    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7633   -0.1397   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6932   -0.6323    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4544    1.3994    2.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6393   -3.7612   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6748   -1.4506   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6021   -2.7876   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1310   -0.4787    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7400   -1.2868    0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2682    1.5974    1.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2984    3.9435   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6776    3.1387   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9389    3.1298    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5399    2.3109   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1158    2.2826   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1206    0.1691   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7149   -1.1510   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4881    0.4862   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4458   -0.4891   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6266    0.6278    0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.1849    0.8793    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6932   -2.1165   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0490   -1.7876   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1171    1.7004    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0828    0.3968    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2462   -2.7155   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4983   -1.7709    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3574   -0.0027    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7963   -2.1545    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4094    0.8781    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5288    4.5929   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0573    4.6142   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4322    2.4999   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3522    3.8616   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1975    2.4939    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2895    3.8205    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1170    2.0901   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1554    2.8912   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8570    2.9153   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7837    1.5289   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8306    1.4919   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2864    0.5476   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1058    1.8491   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5361    0.8883    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4211   -3.1324   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2956   -0.6497   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5111    1.7360    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1082    2.6890    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9981   -3.7242   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1032   -0.5929    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1276   -3.1849    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4484    0.5170    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 28  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 27  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  2  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  3  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 24  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 47  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11784520
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-90
-31
-70
-99
-18
-19
-12
-119
-140
-125
-105
-139
-26
-123
-23
-107
-73
-81
-20
-118
-89
-114
-68
-69
-40
-8
-101
-35
-113
-55
-51
-29
-128
-115
-98
-141
-117
-120
-17
-50
-111
-82
-124
-134
-13
-100
-36
-45
-2
-32
-145
-127
-53
-136
-28
-47
-133
-148
-77
-6
-103
-144
-86
-56
-135
-62
-10
-74
-71
-58
-95
-84
-43
-11
-22
-48
-83
-7
-110
-25
-85
-57
-102
-4
-121
-64
-44
-3
-137
-67
-108
-41
-49
-63
-142
-96
-109
-27
-75
-104
-52
-106
-15
-131
-88
-46
-65
-78
-33
-91
-16
-42
-66
-93
-39
-72
-130
-132
-138
-34
-116
-122
-147
-143
-112
-30
-9
-37
-126
-87
-24
-97
-38
-59
-129
-80
-21
-79
-14
-61
-94
-60
-146
-54
-76
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 -0.62
-11 -0.62
-12 -0.56
-16 0.28
-17 0.28
-18 0.08
-19 0.12
-2 -0.36
-20 -0.15
-21 0.08
-22 0.28
-23 0.28
-24 -0.15
-25 0.18
-26 0.28
-27 0.39
-28 0.69
-29 0.43
-3 -0.36
-30 0.38
-31 0.16
-32 0.48
-4 -0.36
-43 0.15
-47 0.15
-48 0.37
-5 -0.68
-51 0.37
-52 0.4
-53 0.15
-54 0.4
-6 -0.68
-7 -0.57
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 acceptor
-1 12 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 10 11 27 29 30 31 rings
-6 18 19 20 21 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B3D14800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.8584
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.027
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18411136957275983082
-10838868 229 18046334238020376274
-10906281 52 18042698372036228134
-11595378 159 18113888334855020424
-11991303 11 13973958848382268756
-12838862 33 18410005517141429325
-13140716 1 18119531187595635014
-13540713 4 18191859034335619534
-14028597 1 17240755182076319504
-14117953 113 18193010236010769493
-14394314 77 18341901766700894913
-15082195 135 9943222884762829594
-15328829 1 17386869321404951750
-15629462 23 13551730908897023678
-15950262 2 15984279400312284577
-16110190 28 18409173237745535013
-18336668 15 18114748230553057229
-18608769 82 18337114471925080758
-20642791 178 18191610690847431877
-21033648 29 18202288021582643523
-21814621 53 14707749815089539996
-22113638 7 18338528529535166495
-23576562 1 12535049984603529018
-23845131 108 17758950429296322204
-24771293 8 18342740757758243332
-25019877 29 17632303427400989815
-3680242 22 18190767292271792561
-392239 28 18273501194837785161
-474144 1 17751950096554574085
-5104073 3 18264202509701587570
-552612 73 18272080592414471290
-57307002 19 18336825291492951117
-6009941 240 15575254520200498215
-653340 110 18265337213664152604
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-600.29
-17.71
-4.39
-1.53
-15.71
-0.53
-0.15
-4.1
-15.4
--2
--1.63
-0.87
-1.15
-1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1254.188
-
-> <PUBCHEM_SHAPE_VOLUME>
-336
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL223367.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL223367.sdf
deleted file mode 100644
index 8342a771adb2fc5c76a1639418f372a66f59675b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL223367.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-11362471
-  -OEChem-10062121573D
-
- 52 54  0     0  0  0  0  0  0999 V2000
-    4.6718   -2.6947    1.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6309    1.3399   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6120    1.4972    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3643    0.8583   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2034   -3.5277   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0715   -1.2854   -0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9018   -2.7398   -0.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7099   -0.5593   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3176   -1.5718   -0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2110    1.0840    0.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0098    4.0798   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0914    3.4857   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8125    3.0781    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0688    2.6639   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8684   -0.1344    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2469    0.3274    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6138    0.4460   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7875    2.2559   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9191    0.8243    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1632    0.3871   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2611   -0.9201   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5227   -1.4786    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2271   -1.8697    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5788    0.8112    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7910    0.2019    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5250   -2.5609   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9405   -1.8366   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0710   -0.3015    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2383   -2.3214   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2492    0.4612    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4082    4.6926    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7092    4.7692   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6717    2.8898   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3334    4.3285   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1491    2.4110    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3782    3.6274    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8459    2.6089   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4686    3.1617    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6917   -0.2971    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1919    1.3270    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4493    2.9207   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2468    1.6352   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2194    1.8681    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7539    1.0826   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2005   -0.5871   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9840   -2.9256    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5940    1.7998    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0384    0.0935    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7228   -0.5128   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2044   -3.6783   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9671    1.5211   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4621   -3.3434   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 51  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 25  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  2  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11362471
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-33
-10
-26
-36
-35
-14
-37
-24
-29
-6
-16
-18
-4
-9
-21
-25
-5
-34
-28
-20
-32
-22
-19
-2
-30
-27
-12
-31
-8
-15
-7
-13
-11
-23
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.56
-14 0.28
-15 -0.14
-16 0.14
-17 0.08
-18 0.28
-19 -0.15
-2 -0.36
-21 0.12
-22 0.18
-23 -0.15
-24 0.28
-25 0.39
-26 0.69
-27 0.43
-28 0.38
-29 0.16
-3 -0.36
-30 0.48
-4 -0.68
-43 0.15
-46 0.15
-49 0.37
-5 -0.57
-50 0.37
-51 0.4
-52 0.15
-6 -0.55
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 2 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 9 acceptor
-6 15 17 19 21 22 23 rings
-6 8 9 25 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00AD60A700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.4493
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.787
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18192426378209363194
-10670039 82 18413387644724858366
-10939801 23 18409448102999789680
-1100329 8 18265895941928102005
-11014199 57 17907571781253019478
-11479125 193 15504365879639227412
-12788726 201 18261098678628692210
-12838862 33 18339908360545965433
-13757389 114 18200032988223242982
-13947947 19 18339360876764204045
-14028597 1 17458889475865028080
-14117953 113 18411982447427109149
-14294032 229 18335705993135549820
-14394314 77 18412266138417339073
-1454969 45 18335423478343950900
-14790565 3 18263646337475935196
-14856354 85 18337675333976491062
-15238133 3 18260272979023046334
-15276724 80 18408880746731630812
-15297060 5 17989495125501736771
-15328829 1 17822020835033046828
-15685185 35 17171259596914995740
-15961568 22 18411983554842427334
-16087824 20 18409165472978063453
-16110190 28 18410855451854887825
-18336668 15 18186519942640394029
-18608769 82 18341325665847484032
-18681886 176 18269828873646326707
-19611394 137 17972327471331795091
-20642791 178 18337118972919301429
-21033648 29 17845359093712333722
-21796203 349 18047225039400442889
-22113638 7 18340763853648491303
-335352 9 18410852179754589701
-350125 39 18412823586147771744
-3680242 22 18409457973071739977
-474144 1 18042139785089065517
-552612 73 17915447506340133856
-6328613 192 18268712873907925064
-653340 110 18196932167426406265
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-570.87
-16.44
-4.36
-0.95
-12.24
-1.73
--0.01
-0.63
-2.35
--1.9
--0.99
-0.39
-0.04
--1.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1192.724
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL223460.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL223460.sdf
deleted file mode 100644
index 120b4bb797f520b0a9c813cebba9ce2322e6e69e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL223460.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-11397177
-  -OEChem-10062121573D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-    4.6399   -2.9269    0.2358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.7332    0.9960    1.0525 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5408    1.1398   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4523    1.6172    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0710    1.4869    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6805    1.9091    1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1275   -3.7269   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2338    0.0190   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2315   -1.4299   -0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1404   -2.8173   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7504   -0.5423    0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3716   -1.4282    0.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0095    1.3890    1.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9525    3.9645   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2485    3.2208   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6369    3.0919    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9620    2.4016   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7653    2.2407   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5409    0.2383   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1498   -1.1006   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8613   -0.3820   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8986    0.5835   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1322   -2.0562   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4787   -1.6990   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7431    0.2965    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7720   -2.7051   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8879   -0.2448    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0811   -1.8362   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0253   -0.1420    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3852   -2.2583    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1177    0.7007    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2244    4.6111   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7012    4.6360   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9599    2.5869   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1034    3.9811   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9106    2.4514    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0473    3.7424    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5951    2.2309   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5229    2.9648   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4909    2.8782   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3751    1.5246   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2296    1.6036   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8679   -3.0873    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8926   -0.7253   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8654   -0.6398   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2739    0.2424    3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9064   -0.6712    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5929   -1.0087    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5119   -3.7597   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6880   -3.2913   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 25  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 49  1  0  0  0  0
- 11 25  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  3  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 25 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11397177
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-21
-15
-34
-25
-28
-13
-20
-6
-9
-32
-29
-12
-8
-11
-7
-3
-17
-14
-16
-10
-26
-1
-35
-27
-24
-33
-36
-18
-4
-5
-23
-22
-31
-19
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.55
-11 -0.62
-12 -0.62
-13 -0.56
-17 0.28
-18 0.28
-19 0.08
-2 1.33
-20 0.12
-21 0.2
-22 -0.15
-23 -0.15
-24 0.18
-25 0.39
-26 0.69
-27 0.11
-28 0.43
-29 0.38
-3 -0.36
-30 0.16
-31 0.48
-4 -0.36
-42 0.15
-43 0.15
-44 0.42
-45 0.37
-49 0.37
-5 -0.65
-50 0.15
-6 -0.65
-7 -0.57
-8 -0.76
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 12 acceptor
-1 13 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 11 12 25 28 29 30 rings
-6 19 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00ADE83900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.9703
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.881
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18042695082170212166
-10939801 23 18336271236079033716
-1100329 8 18192439782058398239
-11595378 159 18114447990753200576
-12422481 6 18410576167015975552
-12838862 33 18411127023212299597
-13140716 1 18048596220736380286
-13561361 72 18410004417302539728
-13757389 114 17838060661109511990
-14028597 1 17313373522702031688
-14117953 113 18265907865395613381
-14394314 77 18341899580483465401
-14395042 24 18268153248829650379
-14790565 3 17686352262311328156
-15328829 1 17531259391751524388
-15950262 2 15841004269205731337
-16110190 28 18337676411664823565
-17980427 23 18130786832167918415
-1813 80 17240484702268757494
-18336668 15 18187084013685683733
-18608769 82 18410575055700848204
-20642791 178 18264226845260924309
-21033648 29 18060133279903124922
-21315764 268 18340765932017315810
-21421861 104 18187633688512618370
-22113638 7 18339087089852663223
-23845131 108 17759792650908244180
-25019877 29 17417536933443832615
-350125 39 18339361860744458422
-3680242 22 18263383446679984249
-392239 28 18130790087394926257
-474144 1 17896620554797372932
-5047190 48 18412262861483314686
-5104073 3 18266173925265304056
-552612 73 18343299250696082678
-653340 110 18338797793271553340
-9777508 108 18048028567672820876
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.45
-14.97
-4.46
-1.41
-1.81
-0.9
-0.28
-0.68
-10.23
--1.19
--1.71
-0.91
-0.75
-0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1213.893
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL223971.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL223971.sdf
deleted file mode 100644
index f8ced2cf4e9e3b8192e5ac9c07472a5e32608460..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL223971.sdf
+++ /dev/null
@@ -1,381 +0,0 @@
-11590078
-  -OEChem-10052120443D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-   -3.2735    1.7583   -1.4260 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1911   -0.5588    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0990   -1.4553   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4368   -0.1745    1.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0889   -0.0656    1.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5793   -0.9654    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2322   -1.0725   -1.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9776   -3.0873    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7181    1.4812   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1387    0.8530    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2012    1.2485   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3902    0.5832    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0776    0.3648    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0802    0.5651    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6358    0.2775    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2984    1.6147   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7374    0.6511    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5715    1.3107   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3787    0.8945    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1155    0.3474    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5989    0.5780    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6042    1.5389   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7042    0.9911    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4237   -2.1447    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4552   -2.3883   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0546    0.8115    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2003    0.6585    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5864    0.4755    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5429   -0.7702    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1381   -1.8654   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6259   -2.4558   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4996    2.5500   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4477    0.9447   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7529   -0.2306    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1822    2.1220   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8137   -0.6252    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4423    1.5929   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8422    1.0935    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1608    0.3431    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6701    0.0719    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8917    1.9020   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9218   -2.2752    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9825   -2.8524   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6141    0.2106    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1435    1.4089    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5884   -1.0612    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1044    0.1602    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1739   -2.0576    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5508   -2.7843    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0342   -3.3736   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5754   -2.0872   -3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6722   -2.6615   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 24  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 34  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  3  0  0  0  0
- 27 28  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11590078
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-29
-84
-24
-32
-45
-83
-90
-69
-33
-48
-55
-96
-35
-81
-72
-3
-43
-56
-34
-74
-58
-60
-95
-64
-14
-86
-77
-54
-17
-85
-82
-15
-44
-49
-23
-51
-50
-70
-40
-76
-6
-25
-97
-47
-79
-9
-75
-59
-52
-5
-89
-68
-65
-8
-26
-27
-53
-21
-66
-61
-38
-57
-41
-36
-22
-91
-87
-98
-42
-80
-4
-88
-18
-67
-12
-28
-73
-62
-19
-94
-93
-13
-20
-37
-30
-2
-92
-16
-39
-31
-7
-78
-71
-10
-11
-63
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.08
-10 -0.18
-11 -0.14
-12 0.05
-13 -0.2
-14 0.29
-15 -0.15
-16 -0.15
-17 -0.14
-18 -0.15
-2 -0.56
-20 0.4
-21 -0.15
-22 -0.11
-23 0.06
-24 0.04
-25 0.37
-26 -0.02
-27 -0.2
-28 0.48
-29 0.28
-3 -0.56
-30 0.28
-31 0.28
-34 0.15
-35 0.15
-36 0.27
-37 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.71
-6 0.31
-7 -0.71
-8 -0.57
-9 0.32
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-3 6 8 24 cation
-3 7 8 25 cation
-5 1 19 21 22 23 rings
-5 4 5 10 13 14 rings
-5 6 7 8 24 25 rings
-5 9 10 11 12 13 rings
-6 11 12 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B0D9BE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.9498
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-58.941
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13685999983932452042
-10100884 174 17130416000039663927
-10429389 143 11458427938180829583
-10533779 47 14764074403146964886
-11181472 205 11602804788591568325
-11386260 185 16588316020114750548
-11408170 108 18336553742343780899
-11409948 41 18114457869057454730
-11456790 92 14189577447214518955
-11534866 41 17060342907349159782
-11607047 141 9943263519342908812
-11607047 74 18190748729324010812
-11638347 137 18131355189442901842
-12089408 11 18341899602047732089
-12498461 61 17847056688648368391
-12539745 222 18131073689356589577
-13383665 225 13262672574556645239
-14117953 113 16008750229899846215
-14428016 248 10881398734561502159
-14617042 71 10591747793450147546
-14747282 305 18340762628992988678
-150020 25 16443063924610685233
-15183329 4 17313393258783683072
-15198563 99 16298378047124357629
-15247644 1 18272371979939253351
-16728433 281 13768744809349326575
-1754911 235 17095240337595042775
-19315958 150 11527952248532946420
-2026 5 18265333907172824390
-21095086 128 18412546509581380737
-21267235 1 17676213450442079600
-21362267 20 17917426567125245111
-21792934 111 13901911055992180312
-23569917 315 18337400356795020090
-23569943 247 17610620813910486450
-23576562 1 15214169490127791886
-3178227 256 14333136299702301797
-335352 9 17312829281784452032
-4339292 15 17703783740081091773
-4625314 4 18113621205433295705
-6081469 158 14996275925282719329
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-605.17
-36.07
-2.32
-1.62
-63.56
-1.71
--0.37
-34.17
--8.9
--1.76
--1.16
-1.81
-0.22
--2.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1316.581
-
-> <PUBCHEM_SHAPE_VOLUME>
-334
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL225088.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL225088.sdf
deleted file mode 100644
index 0b647d8a91378eaeeee5063796f6ce875c84e41b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL225088.sdf
+++ /dev/null
@@ -1,570 +0,0 @@
-11454205
-  -OEChem-10052120443D
-
- 72 74  0     1  0  0  0  0  0999 V2000
-    6.0032    0.0301    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4153   -1.4891   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8311    0.4417   -0.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7331   -0.1085    0.2227 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2633   -2.4847   -0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0731   -1.0453   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7121    1.3267   -0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1199   -0.1718   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4423    2.1507   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5391   -0.4688   -1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4454   -2.7251    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8541    1.9447   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3396    1.8086   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7370   -0.6833   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4120    1.3195    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5525   -0.9728    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1411   -2.7124    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9983   -1.4100    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6646   -3.8877    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9467   -2.9415    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4767    0.2313   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5324   -0.5532    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7630   -1.1701   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1461   -3.6219   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4255    1.0483   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8189    2.2474    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3316    3.3422    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6734    1.2323   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0404    1.3119   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6987    3.4219    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4397    4.4440    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5531    2.4067    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9318    0.2539   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6481   -2.5154   -2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3773    1.5456   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0863    3.0179   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8829    2.4505   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0478    2.2132   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1920   -1.5913   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3933   -0.4885   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7379    1.4998    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3431    1.8583    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9156   -0.9215    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9015   -2.0103   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4506   -3.6710   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7708   -1.9714   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5224   -0.5473    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2601   -1.4282    3.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0833   -1.2540    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8681   -4.8373    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9576   -4.0143    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4159   -3.7166    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1695   -2.9714    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5389   -2.1327    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2897   -3.8844    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9859   -0.4552    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8328   -1.6003    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4593    0.0266    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9518   -3.6029    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5952   -3.6201   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6181   -4.5752   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0591    3.0327   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2854    0.3951   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1150    4.2687    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0168    4.9859    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6282    4.0471    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9830    5.1710    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6157    2.4897    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7013   -0.3259   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9087   -2.9149   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1521   -2.1379   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3248   -3.3240   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 69  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 24 59  1  0  0  0  0
- 24 60  1  0  0  0  0
- 24 61  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 63  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 64  1  0  0  0  0
- 31 65  1  0  0  0  0
- 31 66  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 68  1  0  0  0  0
- 34 70  1  0  0  0  0
- 34 71  1  0  0  0  0
- 34 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11454205
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-176
-211
-190
-127
-97
-198
-15
-215
-37
-163
-38
-156
-121
-225
-220
-157
-250
-210
-253
-238
-152
-209
-199
-89
-135
-192
-189
-143
-80
-183
-202
-175
-249
-69
-78
-145
-51
-46
-122
-213
-203
-57
-154
-151
-221
-53
-168
-42
-167
-70
-159
-65
-144
-92
-191
-247
-219
-244
-259
-166
-223
-32
-48
-148
-134
-194
-252
-227
-239
-146
-187
-133
-222
-182
-67
-255
-188
-207
-113
-212
-141
-254
-147
-66
-257
-81
-52
-90
-161
-115
-196
-170
-54
-62
-204
-8
-138
-120
-197
-56
-234
-165
-185
-72
-232
-114
-153
-35
-79
-218
-235
-164
-20
-73
-45
-162
-117
-186
-155
-129
-22
-241
-172
-7
-86
-64
-217
-68
-231
-116
-233
-110
-195
-126
-137
-208
-44
-58
-236
-96
-107
-149
-160
-19
-30
-61
-136
-39
-224
-74
-245
-123
-103
-55
-59
-248
-18
-216
-179
-118
-214
-23
-200
-229
-21
-109
-128
-242
-31
-24
-178
-50
-95
-150
-102
-63
-14
-104
-142
-125
-60
-17
-43
-171
-240
-205
-228
-12
-26
-119
-87
-246
-85
-251
-13
-101
-174
-94
-11
-84
-193
-169
-180
-260
-140
-99
-75
-181
-131
-230
-112
-184
-108
-237
-201
-76
-258
-82
-105
-132
-106
-206
-91
-25
-36
-10
-177
-226
-34
-16
-40
-77
-100
-27
-88
-93
-28
-83
-33
-3
-130
-173
-98
-256
-41
-49
-9
-124
-71
-158
-29
-47
-139
-111
-5
-243
-2
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 -0.39
-13 0.37
-14 0.37
-15 0.27
-16 0.27
-17 0.37
-2 -0.32
-21 0.72
-22 0.27
-23 0.72
-24 0.37
-25 0.72
-26 0.1
-27 -0.14
-28 -0.15
-29 0.09
-3 -0.84
-30 -0.15
-31 0.14
-32 -0.15
-33 0.54
-34 0.28
-4 -0.81
-5 -0.84
-6 -0.62
-62 0.4
-63 0.15
-64 0.15
-68 0.15
-69 0.37
-7 -0.62
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 10 donor
-1 4 cation
-1 9 donor
-4 11 18 19 20 hydrophobe
-4 3 6 7 21 cation
-4 5 6 8 23 cation
-4 7 8 9 25 cation
-6 26 27 28 29 30 32 rings
-6 6 7 8 21 23 25 rings
-7 3 4 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00AEC6FD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.1893
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.953
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18263100859333722105
-1100329 8 18263342768871079706
-11578080 2 16126668569764585346
-13533116 47 17846502551709160804
-13947947 73 16343147896420957188
-14114211 68 17895773828577367334
-146900 427 18408319978283992115
-14725015 67 18339919308791694554
-14790565 3 18337103579228803549
-14931854 50 18264504888611630870
-14955137 171 18122331398598231795
-15351339 4 18337666395874812784
-15927050 60 18337100293284027234
-17913733 40 18410859897705117953
-19319366 153 17968371265444431506
-20465049 17 18408608041545134890
-20642791 13 17761480792119080550
-20832881 197 18341895182225697492
-21279426 13 18341612581719759373
-21781051 124 17531541948274282522
-23558518 356 17903064878642233078
-23559900 14 18060695087310504845
-3178227 256 18335423486554012793
-3298306 158 18261664926404878668
-3411729 13 18335135393401437561
-38695281 34 18131348626896787815
-437795 51 18333742307758416931
-513532 50 18130772457318728994
-5265222 85 17971762322534244964
-5776283 40 18263655133527292452
-59755656 215 18259700091190418293
-6679774 75 17822274800264601538
-79837 15 17899689352433918979
-9709674 26 17905603660087123904
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-648.12
-15.01
-5.1
-1.85
-21.24
-0.02
-0.06
--3.71
--2.51
--5.18
-2.46
--1.79
-1.55
-2.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1343.258
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL225519.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL225519.sdf
deleted file mode 100644
index 9f5f50699a40a4367f9ace54562b08d9daef3ec1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL225519.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-11715767
-  -OEChem-10052120443D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -3.1760    2.2802   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1953   -1.1624    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0573    0.1450   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7454    0.0564   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5303   -0.8785    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6336   -1.8397    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6912    0.4657   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8816   -1.3030   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5092   -0.0068    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3948    1.0215   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0094    1.0655   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9520    0.0146   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6393    1.1593    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6581   -1.1093   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0238    1.1294    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0418   -1.0378   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3887   -2.8423    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8223   -1.9076    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8106   -1.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7850   -1.7973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2010   -2.0739    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1547    2.0569   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0038    0.5103   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1335    2.0584    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1722   -2.0239   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6079    1.9958    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6400   -1.8860   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 22  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11715767
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 -0.15
-11 0.72
-12 0.05
-13 -0.15
-14 -0.15
-15 0.16
-16 0.16
-2 0.03
-21 0.27
-22 0.15
-23 0.37
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.73
-4 -0.62
-5 -0.33
-6 0.18
-7 -0.09
-8 0.3
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-5 2 5 7 9 10 rings
-6 3 5 6 7 8 11 rings
-6 4 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B2C4B700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.9817
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.692
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18187080642078288301
-10608611 8 18412542128419670856
-10680689 15 18335428962531358611
-11132069 177 18333730225767278885
-11471102 20 18272369772267027020
-11615757 297 17131556127895783650
-12032990 46 18410860987788150955
-12500047 106 18336825307886096206
-12507560 40 18343580763710456840
-13296908 3 18413109472092773038
-14325111 11 18411136930904941648
-14866123 147 16760018728226227882
-15196674 1 18411418410107956876
-15219456 202 18343021099148469686
-15375358 24 18412825789576900678
-15536298 74 18413670218886129578
-17834074 16 18412265047120598942
-18186145 218 18335416824990813780
-19141452 34 18129667525442647583
-1986462 14 18408324375776374807
-200 152 17632294587967403095
-20279233 1 18413112766469956030
-20510252 161 18413672409340705913
-20645477 56 18336268946919259893
-20645477 70 17774726364128758486
-21065198 57 18411981351835433976
-21065201 7 18333729104997066682
-21267235 1 18409739473053674898
-2306618 200 18202009819792570513
-23402539 116 18411693314507476047
-23402655 69 18272650121682952316
-23557571 272 18341902887106694500
-23559900 14 18269835329319652478
-3545911 37 18412547604534459288
-4028521 119 18261101951182937277
-4214541 1 18411419488224064320
-474 4 16589160514091484324
-4990 188 18271530814709028302
-5104073 3 18411981351925144682
-573450 72 18187070737804303314
-69090 78 18343579663724322407
-7364860 26 18194405721781755852
-77779 3 18411983559369522332
-9709674 26 18412269440919953462
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-308.46
-8.86
-1.79
-0.67
-3.48
-0.21
-0.01
--0.08
--0.39
--1.13
-0.02
-0.07
--0.05
-0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-684.617
-
-> <PUBCHEM_SHAPE_VOLUME>
-162.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL226403.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL226403.sdf
deleted file mode 100644
index a266f915170f4170576594d072e25e673742d0c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL226403.sdf
+++ /dev/null
@@ -1,336 +0,0 @@
-10389239
-  -OEChem-10052120443D
-
- 42 46  0     0  0  0  0  0  0999 V2000
-    4.9293   -3.0181   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5727    1.2650    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5734   -1.5046    0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3107    2.3446   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5746   -1.8069   -0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6628    0.4439    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0056    0.7932    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3061   -0.7847   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0279   -0.1154    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5098    0.5715   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9355   -0.7064   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2616   -1.8728   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2084    1.1751   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0621    0.3932   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1629    1.0207   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0976    2.5406   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3961    0.2739   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1736    3.0721   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5685    0.8625    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7534    0.1168    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7108   -1.2329   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4526   -1.0526   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9570    0.6838    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8882   -1.9731   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1197   -0.0797    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0849   -1.4097    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2520    1.8456    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0245    0.6140    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2175    0.2391   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9791   -0.1167    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5549    2.2200    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3338   -1.4965   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2834   -2.2298    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1374   -0.6681    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9589    3.1948   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5822    1.9029    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3151    4.1311   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5948   -1.5920   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9956    1.7242    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8875   -3.0172   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0476    0.3617    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9875   -2.0129    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10389239
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-24
-9
-27
-21
-8
-28
-13
-15
-34
-2
-33
-16
-3
-14
-7
-36
-35
-11
-26
-5
-10
-6
-29
-30
-23
-22
-18
-25
-19
-12
-4
-32
-20
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.2
-11 -0.15
-12 0.72
-13 0.05
-14 -0.15
-15 0.31
-16 -0.15
-18 0.16
-19 -0.15
-2 0.03
-21 0.31
-22 0.16
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-3 -0.73
-31 0.27
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.33
-7 0.18
-8 -0.09
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 2 6 8 10 11 rings
-6 20 21 23 24 25 26 rings
-6 3 6 7 8 9 12 rings
-6 4 13 14 15 16 18 rings
-6 5 17 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-009E86F700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.728
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.95
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16774078500652311896
-10299344 5 18410578400747083606
-10670039 82 8718560410104503486
-10939801 23 18342737464272642662
-11409948 8 18129086851104058922
-11456790 92 17988096569187778025
-11524674 6 16917348147470744351
-117089 54 18118414066687407011
-11963148 33 18408595968762402730
-12107183 9 18340778061685727817
-12236239 1 18342178899428226073
-12516196 113 18409166623327152472
-12592606 108 18410008875837509871
-12596602 18 17989489623358194531
-12623949 98 18058739001092236630
-12760667 363 18334295366512619841
-13402501 40 18411136926805614414
-13533116 47 18341896332870686200
-13551218 46 18413108351285903903
-13685833 64 18408323289207697058
-14216079 64 18409166602195272279
-14251764 18 18202565102944472815
-14341114 176 18273214175690855912
-14394314 77 18335985268561114097
-14420673 8 18408326584128543323
-14528608 73 9079121050925052145
-14556957 393 15285648633591042702
-15021287 119 17894920633350462157
-15042514 8 18338237038104663629
-15301273 46 17346328080930687972
-15347590 135 18342161273162084200
-15347591 1 18118118079606136908
-15461852 350 16845849110272977349
-15475509 84 17846504720472928577
-15927050 60 17621599845272101404
-16110190 28 18271805752255021094
-16120349 21 18269564849227039649
-17492 89 18192990414531404698
-1768 124 18202283619193874335
-1813 80 17821449062241061252
-19141452 34 18272649077895038815
-1979834 28 17560812017146846590
-20028762 73 18412262852319016390
-21033648 29 14979694169361135897
-21130935 74 18272653450130035227
-21267235 1 18408608062798548668
-21365058 113 16588312721922648109
-21585482 111 10519170126159863123
-21682296 61 18408890633651374299
-21792934 111 18411974767809533049
-22122407 14 15769779112327429442
-22950370 63 18408888442453207909
-23424784 1240 18200033924599894854
-23522609 53 18119281456327590092
-23559900 14 18337667650606617209
-23569943 247 18117839906463044875
-23845131 108 17405716874044642497
-2838139 119 9079115553023963514
-3004659 81 17894631469943895916
-3103668 31 17895748484139371957
-335352 9 18409166615533673389
-3383291 50 18114748239249110931
-3388396 114 15792886393431661142
-3472631 163 9007052474560790120
-351380 3 18259982677914714555
-3663271 9 17988646289412922779
-406291 66 17242154779249477658
-4073 2 18263364857555593082
-46194498 28 17240762938476078388
-465052 167 18412268354050024047
-5028188 123 17560522932395662932
-5104073 3 18200021825734524816
-543368 44 9439410121254073659
-559249 180 18410855465404304439
-59682541 35 18340197584123395408
-6058803 2 17981897651210882733
-6138700 20 18334295353754636947
-7970288 3 18408039619582540475
-9962374 69 18266735973597541031
-999808 66 17894923953386244379
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.27
-20.13
-2.62
-0.8
-1.67
-0.37
--0.06
--11.54
--5.22
--1.03
-0.6
-0.06
-0.09
-0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1160.211
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL226471.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL226471.sdf
deleted file mode 100644
index a4eecb6bf17bbc14c7005614a19ec8499930bb04..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL226471.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-11992146
-  -OEChem-10052120443D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    3.5124    0.6180   -2.0942 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0828    2.8871   -0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5023   -1.3395    0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6583    1.2400    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5043   -2.0445   -0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6457   -0.5938    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9964   -1.0575    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3371    0.6816   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0241   -0.1806    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4534   -0.5507   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9423    0.7116   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3563    1.7085   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1053   -1.0589   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9749   -0.2103    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1164   -2.3993   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2487   -0.7476    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4187    0.0724    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4286   -2.8386   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0165    0.7323   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9581    0.2047    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1489    1.5207   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0905    0.9932    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6859    1.6511    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1560   -2.1126    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1085   -0.9393    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1119   -0.4902   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0111   -0.2707    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4436   -2.3080    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3659    1.5614   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4121    1.9182   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8366    0.8405    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6890   -3.1020   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6563   -3.8745   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5073   -0.3023    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6122    2.0331   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5088    1.0946    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5676    2.2650    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11992146
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-16
-31
-4
-19
-35
-3
-15
-36
-20
-2
-33
-11
-23
-28
-9
-21
-26
-7
-10
-30
-13
-18
-27
-25
-22
-12
-14
-5
-34
-29
-8
-17
-6
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-10 -0.2
-11 -0.15
-12 0.72
-13 0.05
-14 -0.15
-15 -0.15
-16 0.31
-18 0.16
-19 0.19
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-28 0.27
-29 0.15
-3 0.03
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.73
-5 -0.62
-6 -0.33
-7 0.18
-8 -0.09
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 6 8 10 11 rings
-6 17 19 20 21 22 23 rings
-6 4 6 7 8 9 12 rings
-6 5 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B6FC5200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.008
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.768
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261393394277575689
-10498660 4 18272374161370494280
-10670039 82 18336561430002886252
-11128504 68 15339117956963564090
-11135609 149 16270533911467362716
-11796584 16 10303818678587598344
-12107183 9 17464238449035439113
-12236239 1 17822008748414605568
-12363563 72 8142090896489438306
-12390115 104 18272101465523143041
-12403259 118 18114177557694529772
-12403259 415 18342462534462276054
-12422481 6 17822282432326358188
-12596602 18 16950562220328796889
-12633257 1 16371007438283838624
-12730499 353 17917438639591809526
-12769317 202 18059846264592402776
-12788726 201 17391088297312794474
-12969540 114 17346594188034124956
-13631057 29 17701806899320488583
-13673619 4 14129605629338548450
-13685833 64 8646770006097597285
-13785724 45 17832416502578429442
-13914758 101 15068607289664041023
-14341114 328 17386005100379857184
-14528608 73 18202843257932582239
-15183329 4 15195573402901820084
-15188451 53 14924235979650429497
-15196674 1 18337955597624159079
-15788980 27 12973605547322889283
-15961568 22 18113905948205269524
-1601671 61 18408605868392312676
-17980427 23 18040437728546893935
-18222031 100 11530478926464104418
-193927 3 11530760371280994442
-21033648 29 18200583813309505096
-21452121 103 18338793425590305418
-21859007 373 16735216103740050575
-221357 26 16487262071027086168
-22149856 69 18266201503851705163
-23559900 14 18052535470035369011
-245318 6 17243319376036320476
-2838139 119 18201144529858683384
-2916195 48 18130782421315814704
-314173 85 11602812493578267926
-3472631 163 18198341947966242980
-34797466 226 17489311901590411469
-469060 322 18339942479676572953
-495365 180 17275102852066576814
-5104073 3 18263649476727686283
-59682541 52 16128386943367341580
-67856867 119 18337948965862871051
-7808743 9 18267303325818399248
-960060 61 12967128328629093192
-9981440 41 18261114080060260107
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.24
-14.49
-2.43
-1.11
-4
-0.57
-0.01
--8.74
-2.1
-0.37
--0.4
--1.63
--0.22
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1000.694
-
-> <PUBCHEM_SHAPE_VOLUME>
-235.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL230232.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL230232.sdf
deleted file mode 100644
index 3b85e37e9a3ccebe18f2c83144d54bd9801798ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL230232.sdf
+++ /dev/null
@@ -1,490 +0,0 @@
-17758019
-  -OEChem-10052120443D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -5.4582   -0.4237    1.4128 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4182    0.4866    2.6516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.4137    0.5644    0.4605 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8036   -3.0930   -1.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2405    1.5993   -1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4165    1.8172    0.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2284   -3.9715    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3448   -3.7226    1.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3337   -3.0325    0.8275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0243    5.0496   -0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7899    0.5169   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9966    1.6621   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0090    0.6413    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2030   -1.8480   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3957   -0.7262   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7968   -0.4966    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4050   -1.7327   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4139    2.8751    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4467   -3.3948   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5504    1.3366   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6215    2.8985    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5247   -3.3837   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8061    1.0730    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5977    1.3391   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1089    0.8116    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9005    1.0781   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6468    4.0753   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8037   -2.8134   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1562    0.8141    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4667   -0.8004   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0371   -2.6086    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4518   -3.8653   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1421    1.7741   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0933   -2.7443   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4260   -4.4060   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0119    3.8119    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9985    1.0666    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4127    1.5424   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7160    1.0796   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3625   -2.2640   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4387   -4.0474    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 27  3  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 38  1  0  0  0  0
- 25 29  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 39  1  0  0  0  0
- 28 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17758019
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-131
-187
-97
-11
-6
-63
-240
-108
-125
-171
-209
-220
-214
-71
-200
-7
-88
-49
-133
-74
-102
-241
-35
-243
-44
-132
-95
-144
-48
-224
-148
-186
-179
-231
-140
-51
-80
-16
-77
-121
-145
-57
-225
-135
-46
-229
-138
-81
-146
-69
-72
-61
-101
-136
-193
-234
-244
-10
-92
-103
-13
-139
-15
-137
-62
-127
-60
-191
-184
-36
-66
-197
-176
-84
-245
-17
-14
-107
-117
-126
-221
-82
-50
-163
-159
-228
-161
-111
-93
-3
-129
-189
-52
-246
-116
-29
-122
-199
-12
-130
-151
-202
-239
-208
-40
-188
-78
-41
-211
-55
-158
-141
-223
-33
-91
-20
-28
-152
-142
-233
-226
-56
-26
-54
-198
-83
-119
-204
-19
-4
-237
-236
-147
-94
-134
-219
-216
-201
-24
-242
-114
-170
-180
-39
-25
-31
-238
-167
-185
-143
-168
-22
-64
-123
-118
-110
-178
-128
-18
-162
-183
-109
-79
-177
-23
-58
-235
-85
-5
-182
-76
-90
-87
-65
-104
-75
-153
-30
-195
-210
-149
-27
-169
-115
-181
-230
-164
-157
-160
-217
-150
-21
-96
-32
-68
-38
-165
-37
-213
-42
-196
-172
-194
-70
-156
-222
-227
-53
-100
-192
-67
-1
-113
-43
-154
-166
-86
-73
-98
-45
-106
-34
-112
-120
-99
-9
-8
-47
-89
-59
-203
-155
-175
-218
-205
-212
-215
-207
-190
-105
-174
-232
-173
-206
-124
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.11
-10 -0.56
-12 0.1
-13 0.31
-14 0.1
-15 -0.15
-16 0.11
-17 -0.15
-18 0.07
-19 0.55
-2 -0.18
-20 0.1
-21 0.16
-22 0.11
-23 -0.15
-24 -0.15
-25 0.18
-26 -0.15
-27 0.48
-28 0.14
-29 0.19
-3 -0.19
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.27
-5 -0.6
-6 -0.62
-7 -0.71
-8 0.57
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 hydrophobe
-1 10 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 9 acceptor
-5 7 8 9 22 28 rings
-6 11 13 14 15 16 17 rings
-6 20 23 24 25 26 29 rings
-6 6 11 12 13 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-010EF74300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.6887
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.052
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18198912409975544945
-10675989 125 17836344318989344087
-1100329 8 18051418658436917815
-12422481 6 17905859532901609738
-12553582 1 18337950202929184909
-12788726 201 17979085099490741414
-13122387 1 17546727049724912494
-13140716 1 18051986006742909217
-14178342 30 18265044752677913788
-15420108 30 18059305288382893703
-19319366 153 17532935128612474304
-20028762 73 17985841556253998495
-20600515 1 18128822030374705325
-20905425 154 18269848509893678991
-21796203 349 17901703610106470152
-23559900 14 18121502345387544765
-3178227 256 18122647178353870595
-338550 245 18335989701125385230
-445580 8 18335693987757276763
-5265222 85 18341907311914455244
-57091435 65 18337397019700012478
-602551 16 18271809068497456372
-6287921 2 18339357448942984290
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-562.48
-7.94
-5.83
-1.6
-0.2
-0.8
--0.55
--1.03
--3.14
--0.48
-0.46
-1.1
-0.4
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1221.532
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL230654.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL230654.sdf
deleted file mode 100644
index 9ff0974686c888300786c5fe14f99c1063a351cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL230654.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-17758239
-  -OEChem-10052120443D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    1.3161    5.1583   -1.8337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.8474   -3.6683   -2.6290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.2373   -5.5564   -0.4264 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1649    1.9695    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8524    1.1688    1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3015    0.1887    0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2227   -0.3879    1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2178    3.1440   -0.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8224   -0.4061    1.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1098    0.6530    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6130    0.7954    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0261    0.0527    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7864   -0.6630   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8024    2.2581   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5391    1.6685    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5411   -2.1728   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1792    1.3848    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9241    2.8421   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5478    0.8070    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4304    3.4157   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9217    3.6975   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1618    0.8651    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8816    1.1154    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3332   -2.9005   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1606    2.2860   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9734   -1.6969    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0271   -1.9992   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6716   -2.6962    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9528    0.2756    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7793   -3.3011   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4234   -3.9979    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4775   -4.3004   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2279    0.7885    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2245   -0.1032    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6507   -0.5228   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9287   -0.2212   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8439    2.6382   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6618   -2.3259   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3934   -2.6204   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1006    0.4812    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5007    1.6823    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1945    4.1011   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9577    1.1640    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1622   -3.9668   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4655   -2.5004   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2114   -2.7988   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1545   -0.2529    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1810    2.5924   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2607   -1.2292   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6261   -2.4746    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1884   -4.7761    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 19  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 29  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 29  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 50  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17758239
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-81
-26
-31
-98
-82
-63
-108
-96
-94
-64
-80
-10
-23
-45
-123
-95
-90
-9
-79
-56
-103
-127
-76
-119
-74
-48
-91
-50
-40
-68
-97
-67
-75
-8
-14
-54
-47
-51
-16
-124
-33
-118
-126
-6
-111
-106
-57
-69
-65
-58
-93
-83
-11
-105
-87
-77
-115
-28
-24
-114
-53
-5
-62
-41
-89
-116
-78
-60
-43
-21
-110
-29
-17
-112
-20
-15
-120
-99
-18
-42
-125
-104
-2
-86
-100
-66
-35
-52
-30
-32
-55
-101
-72
-4
-73
-46
-36
-61
-27
-39
-37
-49
-84
-121
-25
-38
-85
-102
-117
-19
-59
-12
-70
-107
-92
-7
-113
-44
-34
-109
-3
-71
-22
-13
-122
-88
-128
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.33
-11 0.55
-12 0.05
-13 0.18
-14 0.1
-17 -0.15
-18 0.31
-19 0.1
-2 -0.18
-20 -0.15
-21 0.18
-22 0.04
-23 0.07
-25 0.16
-26 0.1
-27 -0.15
-28 -0.15
-29 0.48
-3 -0.19
-30 0.18
-31 -0.15
-32 0.19
-37 0.4
-4 -0.87
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-47 0.4
-48 0.15
-49 0.15
-5 0.03
-50 0.15
-51 0.15
-6 -0.57
-7 -0.6
-8 -0.62
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 24 hydrophobe
-1 4 cation
-1 4 donor
-1 5 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-3 5 6 22 cation
-5 5 6 10 12 22 rings
-6 14 15 17 18 20 21 rings
-6 26 27 28 30 31 32 rings
-6 8 15 18 19 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-010EF81F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.2768
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.002
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11421498 54 18060144193573279976
-11513181 2 17346598556596809935
-12107183 9 17694237569148531073
-12788726 201 17041195212766463809
-1361 2 18336266841915806256
-14863182 85 18335432257198867412
-15250474 111 18271520996682665461
-15297060 5 17418097641524583611
-15351339 4 17112666737348861127
-15484559 13 18262810665008586284
-15664445 248 18262821578594786772
-17138139 8 17553188210063269743
-19301679 30 18263936462511817721
-20028762 73 18342173384521393366
-20511986 3 18201992262151406449
-20775530 9 18052816953490640467
-21315764 371 17845367915680342825
-21344244 181 18196680500223967044
-255183 313 18197187379410695416
-3737641 26 18197501727122934248
-394071 54 18337685122391081609
-463206 1 18339080501183043777
-50080093 196 18410282628020332995
-66674814 147 18193542587746910919
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-625.12
-11.6
-7.2
-1.89
-17.12
-3.63
--0.64
--0.82
-2.98
--5.85
--3.9
-0.91
-1.16
--2.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1347.316
-
-> <PUBCHEM_SHAPE_VOLUME>
-346.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL230761.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL230761.sdf
deleted file mode 100644
index 235848d263730b7132f4040af1315dbf06e7df72..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL230761.sdf
+++ /dev/null
@@ -1,606 +0,0 @@
-17758574
-  -OEChem-10052120443D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    5.2276    1.7510    1.4409 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2001   -1.2483    2.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0135   -1.9687    0.2727 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1543    3.2408   -1.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3257   -1.7980   -1.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8268   -0.9598    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4028    3.1247    1.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2475    2.1126   -0.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3843   -4.9980    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9876   -0.1903   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8229    2.1729   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5076   -1.5042   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1667    0.0400    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3243    0.8773   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2183    3.1723   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9839    2.4069   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6432    1.3455    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2080    2.9982   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1855   -2.5365    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0266   -1.8403   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3248    3.6111    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3302   -2.2137    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9365    2.2242    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4001   -1.5571    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9981   -2.1657   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8326    3.5299    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7451   -1.5991    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3430   -2.2080   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7432   -3.8952    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7167   -1.9245   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4302    0.6810   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3675    2.3990   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4686    4.1148   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5867    4.1559   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3748    3.4192   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5094   -2.0109   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7075    4.3794    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9126   -2.9693    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8147    1.6334    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6529   -1.3007    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7212   -2.3883   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1421    4.5769    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6710    2.9049    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9951    3.4082    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0996   -2.4610   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 29  3  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 35  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  2  0  0  0  0
- 19 29  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17758574
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-156
-330
-135
-225
-232
-243
-317
-46
-303
-29
-341
-44
-351
-136
-183
-4
-94
-6
-189
-242
-72
-270
-326
-280
-250
-177
-45
-293
-13
-218
-217
-115
-355
-343
-89
-262
-3
-195
-275
-295
-23
-348
-273
-80
-68
-322
-111
-59
-290
-41
-231
-43
-148
-340
-190
-182
-214
-204
-124
-350
-188
-307
-205
-263
-175
-54
-184
-345
-128
-161
-310
-145
-331
-123
-96
-90
-88
-267
-155
-181
-255
-61
-354
-337
-239
-118
-311
-131
-146
-142
-251
-79
-321
-86
-30
-192
-174
-9
-93
-65
-104
-16
-75
-83
-109
-312
-249
-137
-335
-329
-82
-121
-318
-248
-194
-336
-126
-191
-278
-256
-288
-269
-323
-11
-228
-266
-206
-21
-180
-185
-55
-187
-308
-224
-169
-154
-254
-193
-199
-7
-52
-106
-223
-306
-15
-235
-25
-319
-301
-168
-113
-97
-144
-209
-296
-99
-324
-265
-215
-233
-277
-91
-127
-253
-237
-300
-173
-84
-132
-34
-122
-31
-26
-203
-298
-159
-315
-39
-236
-81
-18
-211
-140
-222
-289
-172
-352
-33
-64
-5
-66
-221
-229
-152
-165
-28
-202
-227
-284
-37
-110
-338
-281
-309
-87
-51
-207
-130
-200
-120
-244
-112
-42
-285
-291
-179
-14
-274
-62
-35
-346
-63
-114
-58
-226
-328
-134
-353
-107
-320
-271
-292
-133
-105
-332
-339
-149
-287
-53
-129
-147
-264
-297
-27
-119
-19
-76
-238
-197
-316
-22
-160
-196
-32
-92
-20
-167
-241
-201
-305
-257
-342
-98
-85
-74
-57
-162
-276
-176
-78
-166
-294
-67
-245
-282
-10
-95
-230
-117
-138
-77
-158
-304
-48
-139
-47
-327
-150
-212
-252
-220
-210
-141
-100
-170
-71
-60
-219
-240
-73
-157
-313
-125
-171
-314
-50
-143
-36
-286
-325
-260
-347
-164
-12
-261
-103
-234
-246
-70
-108
-344
-213
-8
-24
-56
-49
-208
-2
-69
-38
-163
-186
-102
-216
-153
-151
-259
-178
-334
-101
-268
-333
-279
-349
-17
-272
-40
-299
-116
-302
-258
-198
-283
-247
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.11
-11 0.1
-12 0.1
-13 0.31
-14 -0.15
-15 0.55
-16 -0.15
-17 0.11
-18 0.05
-19 0.07
-2 -0.18
-20 0.1
-21 -0.3
-22 0.16
-23 0.04
-24 -0.15
-25 -0.15
-26 0.26
-27 0.18
-28 -0.15
-29 0.48
-3 -0.19
-30 0.19
-31 0.15
-34 0.4
-35 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-45 0.15
-5 -0.6
-6 -0.62
-7 0.05
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 hydrophobe
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 9 acceptor
-3 7 8 23 cation
-5 7 8 18 21 23 rings
-6 10 11 13 14 16 17 rings
-6 20 24 25 27 28 30 rings
-6 6 10 12 13 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-010EF96E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.1468
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.927
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18055926385211972336
-10119406 146 16681479482857276646
-10190108 129 18263946413486545546
-11578080 2 17557107693943738410
-12422481 6 18049472291439574929
-12788726 201 18053396666670399788
-13122387 1 18049440335954262485
-13140716 1 18266446638830230416
-13965767 371 17914646949419420627
-15324884 4 17464254924931471692
-20600515 1 17763462120752607588
-22113638 7 17903631131367365676
-3052486 1 18334869337489702180
-35225 105 17330489589725109560
-392239 28 17913758685874766608
-445580 8 17982199964846407649
-463206 1 17836645593153430327
-469060 322 18337393871515092457
-474 4 18193837273932663454
-5171179 24 18343016658796292574
-5282274 181 18195820560917380444
-5283178 26 17545900234255652841
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-588.04
-7.83
-6.26
-1.83
-1.66
-0.3
-0.53
--0.64
-3.45
--1.22
-0.17
--1.2
-1.01
--1.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1273.324
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2311100.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2311100.sdf
deleted file mode 100644
index ad60cd3bf6a57a0858f97183ee4844dedc54092f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2311100.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-71716081
-  -OEChem-10062121573D
-
- 69 72  0     1  0  0  0  0  0999 V2000
-    0.8315    5.0343    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0080    1.5503    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5081    3.4933    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2779    6.1191    0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6987    2.1062   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9311    2.1394    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2627    0.7535   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4439    2.4268   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8776    2.6488   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0243   -4.2840   -0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5545   -2.2799    3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4098   -4.5453    1.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4803   -2.5590   -2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7006   -2.2658    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0971   -2.1690   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6537   -2.4959    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8526   -3.7655   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1273   -3.7006   -0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1142    3.7232    0.4691 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.1029    2.8821    0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2282    3.6476    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5213    5.1235    0.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3277    3.4698   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5658    3.5094    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0896    0.5721   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7797    1.7127   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0430   -0.7759    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1166    1.8438   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0636    0.2703   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3821    0.3835   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2382   -0.9033    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0286   -1.9142   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7471   -0.3336    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6454   -0.4812   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0950   -3.1803    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3620   -2.1694    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8910   -0.3848    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1230   -0.2200   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2905   -3.3077    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9108   -1.8367   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0126   -1.6888    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3729   -1.5918   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1408   -1.7566    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5945   -2.4403   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8816   -2.3601   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2556    2.9427   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3367    3.3135    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4548    5.4008   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1020    3.6984   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1668    4.0940   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3260    4.0934    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5014    3.9039   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8046    3.8150    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0871    6.9670    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2990   -0.0341    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1808   -1.8212   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3062    0.2439    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8899   -0.0131   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3211    0.0743    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5041    0.3767   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1132   -4.0035   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5814   -1.3905    3.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5399   -4.4375    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6282   -1.9770   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3227   -1.5913    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3530   -1.4851   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1531   -1.9148    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5643   -4.0080    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7101   -4.0658    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 26  2  0  0  0  0
-  9 28  2  0  0  0  0
- 10 35  1  0  0  0  0
- 10 61  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 62  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 63  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 64  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 65  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 66  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 67  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 68  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 69  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 34  1  0  0  0  0
- 30 37  2  0  0  0  0
- 30 38  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 41  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 40  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 39  1  0  0  0  0
- 36 39  2  0  0  0  0
- 37 43  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 42  2  0  0  0  0
- 38 60  1  0  0  0  0
- 40 44  1  0  0  0  0
- 41 44  2  0  0  0  0
- 42 45  1  0  0  0  0
- 43 45  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71716081
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-30
-33
-32
-7
-23
-62
-28
-66
-68
-22
-35
-34
-69
-46
-39
-36
-42
-55
-38
-3
-13
-56
-18
-70
-67
-51
-17
-29
-58
-20
-72
-57
-12
-19
-47
-63
-15
-49
-26
-5
-37
-61
-44
-59
-31
-54
-10
-9
-16
-65
-53
-73
-45
-25
-71
-48
-41
-52
-27
-4
-14
-60
-24
-50
-43
-2
-8
-40
-6
-64
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.28
-2 -0.43
-20 0.28
-21 0.28
-22 0.56
-23 0.28
-24 0.28
-25 0.63
-26 0.63
-27 0.09
-28 0.63
-29 0.09
-3 -0.68
-30 0.09
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.08
-36 0.08
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 0.08
-41 0.08
-42 0.08
-43 0.08
-44 0.08
-45 0.08
-5 -0.43
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.43
-60 0.15
-61 0.45
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-69 0.45
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-5 1 19 20 21 22 rings
-6 27 31 32 35 36 39 rings
-6 29 33 34 40 41 44 rings
-6 30 37 38 42 43 45 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1001
-
-> <PUBCHEM_CONFORMER_ID>
-04464CF100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.4296
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.665
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17828160482002691319
-10940486 97 17113798705701595483
-11285246 1 18339651027342717696
-12788726 201 18408609132741472506
-15351339 4 18261379057671421307
-17909252 39 18271519918023830320
-19311894 1 18341894048486135165
-20764821 26 18337398153560602008
-20775438 99 17838591685521586590
-4015057 19 18267311021825001858
-45266715 3 17760905730600802759
-463206 1 18267020561655836785
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.43
-11.6
-7.77
-2.07
-4.96
-7.29
-0.47
--8.58
--8.12
--1.12
-2.51
--0.72
--1.72
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1798.055
-
-> <PUBCHEM_SHAPE_VOLUME>
-440.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL231209.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL231209.sdf
deleted file mode 100644
index c257001da400255f3b48b67f4469079a1253765b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL231209.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-18451372
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -5.9142   -1.4915   -1.6245 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0434    1.7757   -2.0370 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7275    0.3677   -0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7321   -0.9345    0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6823    2.0836    1.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3760    1.6567    1.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0213   -0.6265    0.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7349   -0.7509   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7221    0.1955   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3337   -0.7979   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9757   -0.0956   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2469   -1.7107   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6117    1.3094    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4025   -0.1221   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9097   -1.5191    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3767   -0.8889    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0474   -0.1675   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5545   -1.5648    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0946    0.6957   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8724    1.7677    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8230   -0.3234    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3328   -0.2150    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5457    0.5937   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4129   -0.6184    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8387    0.9990   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7058   -0.2133    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9187    0.5954   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7287   -2.5366   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7177    0.4456   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6228   -2.0504    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6093    0.3818   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2383   -2.1305    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0743    0.4863   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6894    2.4296    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9636   -1.4800    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5268    1.1415    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3506    2.4689    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9480   -1.2138    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7644    0.9479   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2608   -1.2487    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5468   -0.5275    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9252    0.9111   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451372
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-27
-19
-7
-12
-20
-11
-28
-24
-14
-22
-15
-18
-4
-5
-17
-25
-8
-3
-16
-9
-21
-10
-26
-6
-23
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.16
-21 0.69
-22 0.12
-23 -0.15
-24 -0.15
-25 0.19
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-3 5 6 13 cation
-5 1 8 9 11 12 rings
-6 10 14 15 16 17 18 rings
-6 22 23 24 25 26 27 rings
-6 5 9 11 13 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198BAC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.1921
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.785
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15213021570392770182
-10076449 9 17060337449284151443
-10087517 78 18411981326087359309
-10299344 5 18408037416611886070
-10391435 84 14045444675336610326
-10411042 1 17699552943966009879
-10638233 991 18335421309343223076
-106641 1 17385730201599314267
-10730089 173 18131348597016359689
-10906281 52 18260559921967988502
-11315181 36 18334573573262058255
-11991303 11 15482098483626803860
-12082328 90 18202560696134318087
-12091667 2 18273493494520377799
-12236239 1 18409162187116552619
-13668630 136 14261346968630397613
-13782708 43 11095892553539444038
-13914758 101 18202846539419523658
-14251764 18 18333730234214710791
-14849402 71 18041566943588948229
-14856354 85 18130222765913877535
-150020 25 16487254361534441640
-15183329 4 18131072636545561432
-15198563 99 15482683337902593312
-15276724 80 18113333111912294588
-15348495 7 14562824291012314884
-15419008 47 16486968492721681632
-15419008 91 16701720714634252904
-15461852 350 18131070467159958575
-1577012 14 18408882923478150850
-15849732 13 16487251093096042572
-16989713 51 16987704870409597527
-195137 175 18335704961978908220
-20281389 69 17240197738323621198
-21150785 3 15769772451027960896
-21756936 100 18408324376789491203
-21792961 116 16343987996255951942
-22224240 67 16805042913112704283
-23081809 10 18409722967911165866
-23198884 109 18342175574401040730
-23522609 53 18334872610107289620
-23559900 14 17896314899518639044
-23576562 1 18055914548930594188
-249057 3 17703784856049823933
-3178227 256 16153430532476576264
-328310 630 17967820482810768420
-394071 54 17530685403479002294
-397830 11 14274033172588917940
-4073 2 18410295813137479882
-4339292 15 16701160024319445791
-44555599 121 18333735736627532052
-445580 204 18413109442064996921
-445580 37 18060143132673788585
-44880568 143 17203894062976344384
-5104073 3 17313948649225243240
-5265222 85 17488172880205461310
-5364581 5 14274320170450427582
-54039377 194 10519686918542462965
-5758199 1 18260546714532006098
-59682541 35 16081376258585648513
-5969126 39 12751242484638206515
-59755656 215 16415482640693640062
-59755656 520 17967529086565683739
-6328613 192 18186805820211647252
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-526.43
-24.98
-1.71
-1.42
-30.08
-0.39
--0.22
-8.74
--4.02
--3.32
-0.1
-1.11
--0.04
--3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1157.358
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312185.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312185.sdf
deleted file mode 100644
index ae691716f4138a8cf66695553ac427827be11674..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312185.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-71300299
-  -OEChem-10062121573D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-    2.5067   -1.0110    1.6614 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4872   -0.6262   -0.4707 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -2.8801   -3.4652    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7112    3.3087    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8070    1.5237    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5639    3.7936   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4379   -2.5832   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7894   -3.6556    1.6880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6143    1.2103   -0.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7680   -1.0900   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5710   -1.9477   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4420   -1.5201    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9446   -3.3735   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2253   -3.0107   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3192    0.6783    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1055    1.3393   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3660    1.3183    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9383    2.6402    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1988    2.6192    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9851    3.2802    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6179    2.8531    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0915    1.1223    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2554   -0.3064    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2494   -1.2931   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1519    1.9847   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8251    3.3226   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5846   -2.5551    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0621   -1.0945   -2.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5101    1.5574   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8752   -5.0194    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4300   -0.2476   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4416   -1.6523   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0076   -1.4738   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8910   -2.0178   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3909   -1.3726    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4594   -1.2629   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3338   -3.9257   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0207   -3.8864   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9389   -3.5574    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4857   -3.2793   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9386   -4.4473    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3039    0.8532   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3309    0.8441    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0146    3.1191    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8677    4.2938    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7734    4.3210    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5822    4.0868   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9519   -0.6333   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8884   -2.0481   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2015   -0.4483   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8932   -3.5483    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9444   -5.3009    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0428   -5.7128    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7081   -5.1151    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 21  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 29  3  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 42  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71300299
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-178
-94
-158
-107
-66
-190
-18
-153
-162
-125
-56
-179
-119
-103
-152
-130
-198
-177
-150
-182
-167
-59
-144
-106
-147
-108
-118
-112
-73
-38
-95
-154
-104
-80
-181
-72
-126
-113
-102
-196
-163
-84
-157
-105
-21
-116
-40
-48
-55
-8
-99
-110
-90
-171
-111
-75
-12
-200
-170
-42
-174
-117
-121
-161
-193
-132
-115
-197
-142
-101
-88
-89
-35
-135
-199
-156
-71
-166
-168
-100
-164
-185
-54
-36
-201
-86
-159
-187
-134
-172
-155
-98
-77
-138
-192
-175
-151
-31
-44
-194
-69
-141
-49
-41
-120
-191
-2
-29
-96
-58
-93
-137
-24
-11
-180
-189
-28
-67
-123
-165
-128
-85
-109
-114
-46
-136
-82
-19
-32
-184
-195
-53
-149
-183
-50
-124
-129
-37
-63
-78
-131
-143
-64
-9
-188
-122
-140
-57
-92
-13
-127
-70
-202
-16
-186
-133
-97
-26
-81
-83
-43
-139
-76
-176
-87
-5
-160
-62
-17
-79
-146
-6
-51
-25
-65
-74
-60
-61
-52
-15
-20
-7
-68
-145
-173
-22
-23
-14
-148
-47
-39
-45
-169
-34
-91
-33
-27
-10
-30
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 0.37
-12 0.37
-13 0.27
-14 0.27
-15 0.1
-16 -0.15
-17 -0.15
-18 0.1
-19 -0.15
-2 -0.84
-20 -0.15
-21 0.72
-22 0.36
-23 -0.01
-24 0.05
-25 0.07
-26 0.16
-27 0.46
-28 0.18
-29 0.48
-3 -0.9
-30 0.37
-4 -0.6
-41 0.36
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-5 -0.62
-51 0.4
-6 -0.62
-7 -0.57
-8 -0.85
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 cation
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 8 donor
-1 9 acceptor
-3 7 8 27 cation
-4 4 5 6 21 cation
-5 1 7 23 24 27 rings
-6 15 16 17 18 19 20 rings
-6 5 6 21 22 25 26 rings
-7 2 3 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-043FF4CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.1831
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.973
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 17977957010211829524
-10616163 171 18343024440612323381
-11135926 11 18335135359052813996
-11513181 2 17846502500148195559
-11578080 2 17532364258565786700
-12156800 1 11806417793171945061
-12293681 4 17545036465430785184
-12553582 1 18127680746342784293
-12633257 1 18125161533201352037
-12788726 201 18201995552095744401
-13122387 1 18340488872451465279
-13140716 1 17981318212107800553
-14117953 113 17547569280312001853
-14178342 30 18341600568690996472
-15403338 16 16377764757817876217
-16110190 28 18051406280272885106
-16628084 112 18337944594714700997
-17909252 39 17773063980104483460
-19311894 1 17839458135519130030
-19319366 153 17824849770423263426
-20028762 73 18197216056532985054
-20764821 26 17901115431488446747
-21133410 171 17478555422180921055
-21421861 104 18408887355894781153
-21796203 349 17546765584635515466
-3882209 13 17978468084816876791
-392239 28 18121225539056135043
-463206 1 18410581677849926224
-5309563 4 17908706477553337203
-57091435 65 18336831866654721446
-6823239 73 17844826805783275708
-7097593 13 18337104566733528551
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-581.39
-9.4
-6.46
-1.38
-1.61
-2.84
--0.18
-0.21
-1.07
--1.14
-1.59
--0.51
-1.01
--2.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1235.118
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312290.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312290.sdf
deleted file mode 100644
index 7751e368acd6857fb92c5bdd4b336d05b097c196..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312290.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-71552696
-  -OEChem-10052120443D
-
- 75 78  0     0  0  0  0  0  0999 V2000
-   -8.6023   -0.6452    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8262    1.8641   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6091   -2.6990   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1230   -1.9886    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7924    0.1245   -1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2978   -1.0649    0.8385 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6889    1.5161    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8954    2.3605   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0524    3.7816    0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1455    2.9398    1.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1257   -0.9943   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0259   -1.7554    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2852   -2.0434   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1984   -2.6541    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3943   -2.8442   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5100    1.3556   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4521   -2.2242    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3054   -3.3499    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7733    0.2781    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7328   -2.9040    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4665    2.3471   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6433   -1.3965    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7656    0.7770   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2463    2.2047   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7580    2.1778   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1270    3.5515    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9008    2.7358    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1459    1.9229    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9782    1.8610    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0809    0.8321    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8384   -0.4753   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3426    1.1890    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8578   -1.4260   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3620    0.2383    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1196   -1.0692    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2929   -2.9807   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3828   -1.5427    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1486   -0.6567   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0559   -1.1128    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9168   -2.3828    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5626   -2.7080   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6167   -1.6146   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0620   -3.6090    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0825   -2.1711    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3792   -2.4660   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3514   -3.9004   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7703   -0.0931   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2359   -2.3561   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5210   -2.1053    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1644   -3.4265    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0622   -4.3213    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7704    0.2947    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4112    0.9392    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4377   -3.2772    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0490   -3.2088   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1510    0.1009   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7813    0.7240   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8763    2.9011   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2799    2.4968   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7755    2.6001    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8041    4.4002    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3220    3.8617    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7103    0.9448    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8060    2.1653    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3382    1.6495   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4162    2.8470   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8374   -0.6938   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5419    2.2045    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3158    0.5866    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2736   -4.0367   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0525   -2.4016   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5448   -2.8548   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0613   -2.4019    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3127   -1.2229    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8219   -0.7726    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 33  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 35  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 62  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 56  1  0  0  0  0
- 23 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 24 59  1  0  0  0  0
- 26 61  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 63  1  0  0  0  0
- 28 64  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 65  1  0  0  0  0
- 29 66  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 68  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 69  1  0  0  0  0
- 36 70  1  0  0  0  0
- 36 71  1  0  0  0  0
- 36 72  1  0  0  0  0
- 37 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 37 75  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71552696
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-137
-100
-53
-138
-118
-99
-134
-33
-68
-67
-114
-95
-62
-88
-83
-71
-44
-110
-107
-81
-56
-132
-12
-74
-4
-15
-104
-140
-142
-105
-22
-98
-117
-26
-124
-23
-66
-115
-126
-64
-75
-40
-73
-79
-82
-116
-39
-25
-113
-129
-19
-108
-109
-9
-58
-112
-128
-69
-127
-7
-144
-36
-48
-131
-111
-32
-29
-16
-47
-78
-136
-20
-77
-27
-61
-2
-143
-141
-38
-18
-72
-97
-63
-37
-57
-90
-31
-65
-49
-133
-41
-106
-52
-13
-10
-80
-139
-59
-122
-101
-17
-45
-86
-50
-21
-93
-8
-42
-130
-34
-5
-87
-92
-96
-125
-91
-70
-6
-54
-28
-120
-35
-55
-94
-11
-3
-14
-85
-135
-43
-60
-119
-51
-84
-24
-121
-89
-30
-46
-102
-103
-76
-123
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.87
-11 0.37
-16 0.41
-17 0.3
-19 0.3
-2 -0.57
-20 0.06
-21 0.09
-22 0.57
-24 0.3
-25 0.54
-26 0.16
-27 0.72
-28 0.37
-29 0.14
-3 -0.36
-30 -0.14
-31 -0.15
-32 -0.15
-33 0.08
-34 -0.15
-35 0.08
-36 0.28
-37 0.28
-4 -0.36
-47 0.4
-5 -0.87
-6 -0.66
-60 0.37
-61 0.15
-62 0.4
-67 0.15
-68 0.15
-69 0.15
-7 -0.62
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 8 donor
-4 7 9 10 27 cation
-5 11 12 13 14 15 rings
-5 6 17 18 20 22 rings
-6 30 31 32 33 34 35 rings
-6 7 9 16 21 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-42
-
-> <PUBCHEM_CONFORMER_ID>
-0443CEB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.7758
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.902
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18040998466534336659
-10190206 1 10881391024473246839
-10653451 467 18411703196948155735
-11578080 2 16986014985055980968
-117089 54 18411423903397547785
-11756154 5 18411410696774312256
-12035758 1 18130788996589030381
-12106331 60 18335405877820971589
-12422481 6 18198063793078139435
-12522641 126 17823426078669063013
-13383668 254 15266484275628119170
-13383668 262 17676199157234005370
-13383668 90 17241043193866946141
-13751561 76 17988656163828066910
-13811026 1 18409729547790357895
-14415360 78 17758952624747381541
-14556957 393 14345787219913305093
-15064986 266 18200878375563574440
-15324884 4 18047154653746018765
-18608769 82 18408882928147573506
-19611394 137 18409452491944526891
-21304304 249 18188772894185458299
-21781051 124 18410018749186432908
-3178227 256 18273217508227041377
-3383291 50 18270954666395212458
-4149490 64 18334851737272983160
-484989 97 18409168805460494384
-563151 248 17131552851342444877
-9896288 288 18059019363540990209
-999808 66 18412541011712512085
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-708.08
-24.79
-4.85
-1.42
-8.06
-0.79
--0.45
--19.16
-10.31
--2.63
-0.07
--1.12
--0.18
-3.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1485.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-398.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312301.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312301.sdf
deleted file mode 100644
index b7c6b7ea43f8fb1a5f324e311c20c40a56ee21dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312301.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-70789756
-  -OEChem-10062121573D
-
- 68 71  0     0  0  0  0  0  0999 V2000
-   -3.8373   -0.6837    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8643    0.1195   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7806   -0.0135   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9629   -1.2364   -0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5994    0.8307    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1186   -0.1678   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8635    2.3698   -0.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3125    2.1506   -0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1865    0.9368    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4259   -2.4962    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5439   -3.4148    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1861   -3.2834   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1120   -4.0350   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9988   -3.9563   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1988   -0.0956   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0056    0.7480    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1402   -0.6330    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9694    2.0909    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0558   -1.4474    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9917   -0.4203    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0057    3.0846    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8245    1.0479   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2695    2.6029   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2435    1.1274   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0110    2.1515   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8043    0.9751   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8487   -0.2397    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3052    0.0387    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2032    0.1388   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7553    0.1969    2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5512    0.3972   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1034    0.4553    2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0015    0.5555    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7665    0.1048   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2920   -2.3315    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1235   -4.2100    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3137   -2.9024    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7672   -2.6731   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8540   -4.0568   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9863   -3.4700   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4372   -5.0662   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7271   -4.9462   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3339   -3.3576   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8504   -1.2802   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3149    1.5254   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5740    0.8392    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9254   -0.5858   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1399   -1.0582    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9379    1.9062    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5031    2.5078    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6628   -2.2371    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4162   -1.8737    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5478    4.0212    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0394    3.3294   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3265    3.3786   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7410    1.7034   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3252    3.1629   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3733    3.1026   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6987    1.7997   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3783   -0.5974    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7570   -1.0575   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0678    0.1240    2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3060    0.4885   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4539    0.5790    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0510    0.7569    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2556   -0.0439   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5269   -0.6796   -2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2029    1.1092   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3 29  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 26  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 59  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 25 58  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 60  1  0  0  0  0
- 27 61  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 30 62  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 64  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 34 67  1  0  0  0  0
- 34 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-70789756
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-146
-67
-143
-107
-93
-17
-83
-175
-166
-63
-163
-48
-138
-105
-170
-134
-81
-80
-171
-162
-141
-65
-176
-49
-53
-66
-144
-46
-34
-155
-117
-179
-36
-58
-61
-79
-89
-97
-56
-136
-112
-24
-99
-29
-50
-161
-169
-174
-147
-139
-140
-158
-52
-160
-100
-4
-151
-159
-106
-82
-131
-116
-18
-71
-69
-87
-76
-110
-7
-33
-153
-41
-70
-132
-32
-173
-19
-130
-54
-148
-115
-31
-109
-121
-128
-177
-178
-127
-137
-135
-74
-45
-25
-167
-68
-103
-92
-129
-165
-21
-15
-6
-40
-123
-119
-47
-104
-94
-172
-118
-113
-98
-95
-102
-91
-156
-78
-9
-84
-149
-152
-44
-51
-90
-26
-11
-72
-23
-16
-126
-120
-38
-27
-150
-86
-75
-14
-10
-145
-77
-114
-42
-8
-85
-59
-88
-96
-37
-55
-154
-12
-142
-164
-157
-125
-60
-101
-62
-3
-13
-35
-64
-73
-133
-111
-108
-39
-5
-124
-168
-20
-57
-122
-30
-43
-28
-2
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 0.37
-15 0.41
-16 0.3
-18 0.3
-19 0.06
-2 -0.57
-20 0.57
-22 0.09
-23 0.3
-24 0.54
-25 0.16
-26 0.72
-27 0.51
-28 -0.14
-29 0.08
-3 -0.36
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.28
-4 -0.87
-44 0.4
-5 -0.66
-57 0.37
-58 0.15
-59 0.4
-6 -0.62
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.73
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 7 donor
-1 9 donor
-4 6 8 9 26 cation
-5 10 11 12 13 14 rings
-5 5 16 17 19 20 rings
-6 28 29 30 31 32 33 rings
-6 6 8 15 22 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-42
-
-> <PUBCHEM_CONFORMER_ID>
-04382A7C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.6187
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 17751064830533102363
-10815517 723 18340198696018895015
-11007060 377 18130771383139100605
-11136131 41 18189329070401467715
-11524674 6 18272932734736481703
-12838863 1 18262232357154662299
-13540713 5 18046346611181962468
-14117953 113 18408039633416138293
-14294032 229 18260830376105889684
-14856354 85 17749114391562804289
-14866123 147 18336259154098789739
-15021287 119 17312821593323598124
-15328829 1 17241344567606110838
-16112460 7 18265334082854487912
-17913733 40 18271807870048314443
-21795232 338 18339355392491809120
-23522609 53 17314818237963568172
-255183 313 18412254047572074183
-3383291 50 18413105086773200579
-4017518 198 18059868272211342254
-437795 51 17632580426942149030
-4403749 210 18336816537969670185
-5265222 85 18338247075764292932
-6669772 16 18130228151080368782
-6691757 9 18340187653615505550
-9896288 288 18200601268173107809
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.21
-21.4
-3.87
-1.75
-23.2
-3.99
-0.04
--7.93
--7.35
--6.25
-1.12
-2.77
--0.11
-0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1378.118
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312303.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312303.sdf
deleted file mode 100644
index 5a5ffcf31ad0449c10c85951adadbe1514f1b61e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312303.sdf
+++ /dev/null
@@ -1,486 +0,0 @@
-71552941
-  -OEChem-10062121573D
-
- 64 67  0     0  0  0  0  0  0999 V2000
-    5.5392    0.1983    2.4751 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.8439   -0.7073   -3.2485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7724    0.6126   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9944   -0.0671    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0134    1.2530    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5463   -0.9027   -1.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0779    0.2020    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9376   -2.3383    0.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2429   -2.0869    1.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1550   -0.8847    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4533    2.4980   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0693    3.3375    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5409    3.3853   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1666    4.0260    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2029    4.0509    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2558    0.1281    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9720   -0.8212   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1596    0.5819   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8855   -2.1688   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0342    1.3782   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9435    0.3501   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9974   -3.1149   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9040   -1.0023    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3556   -2.5755    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3408   -1.0835    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0959   -2.0905    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7562   -0.9252    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8406    0.2782   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3132    0.0046   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1514   -0.0479    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8363   -0.1994   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1976   -0.4560   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5128   -0.3042    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0359   -0.5083   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3218    2.3077   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7585    4.1006    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6034    2.7619    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0824    4.1585   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2635    2.8418   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9297    5.0332    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5575    3.4593    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0955    3.4916    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5225    5.0710    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9338    1.3077    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3252   -1.5725   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4718   -0.9560   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0219    0.5807    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1508    0.9916   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8352   -1.9870   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3533   -2.6258   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6938    2.1973   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3295    1.7623   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5096   -4.0601   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0458   -3.3589    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4619   -3.3198    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8614   -1.6649    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3713   -3.1387    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4774   -3.0291    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6616   -1.7356    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6796    1.1344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4346    0.5832   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1852   -0.1618   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1792   -0.3485    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0986   -0.7071   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 16  2  0  0  0  0
-  7 27  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 26 58  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 60  1  0  0  0  0
- 28 61  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 62  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71552941
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-89
-128
-134
-51
-157
-15
-160
-58
-41
-188
-73
-16
-186
-149
-137
-104
-140
-71
-180
-8
-54
-125
-102
-105
-46
-122
-78
-192
-25
-150
-42
-11
-179
-27
-76
-94
-66
-169
-131
-103
-123
-35
-93
-147
-18
-146
-106
-4
-194
-127
-154
-26
-148
-193
-158
-156
-6
-159
-38
-168
-55
-75
-132
-44
-185
-88
-174
-32
-97
-86
-21
-172
-136
-77
-56
-107
-163
-177
-24
-113
-144
-187
-116
-92
-184
-74
-101
-82
-114
-189
-151
-84
-17
-10
-95
-110
-22
-12
-182
-5
-175
-57
-145
-37
-68
-183
-20
-162
-87
-161
-81
-152
-36
-64
-96
-59
-72
-120
-7
-29
-153
-118
-48
-130
-23
-171
-112
-69
-165
-109
-166
-191
-14
-155
-45
-80
-119
-178
-139
-124
-61
-28
-30
-40
-34
-117
-99
-173
-115
-141
-53
-164
-43
-176
-52
-39
-85
-67
-138
-19
-49
-133
-91
-65
-13
-126
-31
-111
-129
-108
-181
-98
-100
-33
-121
-70
-170
-79
-143
-142
-62
-63
-135
-190
-83
-47
-9
-167
-3
-90
-2
-60
-50
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.18
-10 -0.87
-11 0.37
-16 0.41
-17 0.3
-19 0.3
-2 -0.18
-20 0.06
-21 0.57
-23 0.09
-24 0.3
-25 0.54
-26 0.16
-27 0.72
-28 0.51
-29 -0.14
-3 -0.57
-30 0.18
-31 -0.15
-32 0.18
-33 -0.15
-34 -0.15
-4 -0.57
-44 0.4
-5 -0.87
-57 0.37
-58 0.15
-59 0.4
-6 -0.66
-62 0.15
-63 0.15
-64 0.15
-7 -0.62
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 8 donor
-4 7 9 10 27 cation
-5 11 12 13 14 15 rings
-5 6 17 18 20 21 rings
-6 29 30 31 32 33 34 rings
-6 7 9 16 23 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-42
-
-> <PUBCHEM_CONFORMER_ID>
-0443CFAD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.4759
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.748
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18334582356385509777
-10165383 225 17822004286740066359
-10454371 7 18340772550646704836
-10670039 82 18335991883343090360
-12539747 91 17988633104755010768
-12788726 201 18266167354049730633
-13540713 5 17973720281874920938
-13692115 27 18116721918318036099
-13782708 43 17704360957451984462
-14040222 275 18341908406762636428
-14068700 675 18335135410286681180
-14294032 229 18189898617176436772
-14856354 85 18411134754121622207
-15082195 135 18186810162940171822
-15183329 4 17095514119626456510
-15419008 47 18060411430944465800
-16087824 20 18338232649671505693
-16992727 255 18041273267279828893
-16993089 31 16486431893099554996
-17913733 40 8141819299842465637
-21033648 29 12757441609216655212
-21424621 283 11026059288509743278
-21792961 116 18113622291765019363
-22122407 14 15213317334857745710
-23559900 14 18119234311346430345
-249057 3 18341604959054381999
-2838139 119 16008745814209548198
-4258327 124 16733283295595322038
-4353968 344 18340773629437870414
-57527452 28 16487251098029184255
-5969126 39 18343019995252294780
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-661.82
-22.1
-3.84
-2
-26.01
-4.1
--0.7
--8.99
--11.94
--6.57
-0.98
-3.25
--0.37
-1.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1383.54
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312304.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312304.sdf
deleted file mode 100644
index 38a4981cee81de09394b00013d86ef191d62aa3f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312304.sdf
+++ /dev/null
@@ -1,476 +0,0 @@
-71552942
-  -OEChem-10062121573D
-
- 62 65  0     0  0  0  0  0  0999 V2000
-    5.5434   -0.1980   -2.4681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.8339    0.7083    3.2612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9408   -1.2991    0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9927    0.0665   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8051   -0.6178    1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0147   -1.2534   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0767   -0.2020   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5510    0.9020    1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9374    2.3376   -0.9674 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2433    2.0868   -1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1539    0.8849   -0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4556   -2.4982    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0699   -3.3377   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5445   -3.3856    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1643   -4.0264   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2035   -4.0514   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2565   -0.1283   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9038    1.0020   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8909    2.1682    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0001    3.1142    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3400    1.0830   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3550    2.5747   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9705    0.8046    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0951    2.0902   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7557    0.9252   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1489   -0.6406    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9744   -0.3465    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8386   -0.2780    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3107   -0.0042    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1516    0.0483   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8306    0.2001    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1915    0.4568    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5126    0.3049   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0325    0.5091    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3176   -2.3078    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7584   -4.1007   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6059   -2.7620   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2687   -2.8418    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0876   -4.1586    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9264   -5.0336   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5532   -3.4599   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0953   -3.4923   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5234   -5.0716   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9335   -1.3085   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8406    1.9847    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3569    2.6254    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5173    4.0617    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0504    3.3493   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4598    3.3186   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8598    1.6638   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3569    1.4891    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4402    1.0198    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4757    3.0287   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3718    3.1382   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2461   -0.7625   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0124   -1.1011    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6610    1.7358   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6793   -1.1342   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4302   -0.5830    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1774    0.1625    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1811    0.3492   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0949    0.7080    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 27  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  2  0  0  0  0
- 11 25  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 57  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 26 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 58  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71552942
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-160
-38
-188
-51
-150
-142
-180
-105
-87
-114
-189
-32
-159
-72
-139
-147
-140
-46
-144
-123
-110
-166
-71
-174
-146
-10
-91
-127
-173
-103
-85
-52
-80
-96
-58
-101
-162
-169
-98
-86
-164
-106
-171
-74
-22
-157
-82
-26
-190
-138
-132
-186
-125
-155
-11
-111
-39
-152
-94
-183
-137
-97
-24
-148
-53
-89
-70
-34
-182
-28
-65
-136
-76
-99
-163
-57
-176
-129
-29
-75
-113
-108
-161
-55
-62
-81
-73
-17
-130
-115
-181
-167
-175
-165
-141
-179
-158
-67
-23
-64
-109
-134
-119
-79
-44
-168
-31
-9
-18
-59
-37
-60
-20
-90
-172
-8
-153
-145
-36
-184
-102
-33
-122
-131
-112
-21
-27
-177
-5
-116
-154
-117
-45
-149
-54
-170
-83
-43
-120
-41
-35
-30
-49
-47
-151
-100
-93
-133
-15
-92
-25
-84
-77
-118
-61
-66
-185
-48
-4
-95
-12
-16
-178
-40
-126
-42
-187
-69
-50
-3
-56
-88
-135
-68
-6
-156
-78
-104
-143
-13
-7
-124
-128
-121
-2
-19
-107
-14
-63
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 -0.62
-11 -0.87
-12 0.37
-17 0.41
-18 0.09
-19 0.3
-2 -0.18
-21 0.54
-22 0.3
-23 0.3
-24 0.16
-25 0.72
-26 0.28
-27 0.78
-28 0.51
-29 -0.14
-3 -0.43
-30 0.18
-31 -0.15
-32 0.18
-33 -0.15
-34 -0.15
-4 -0.57
-44 0.4
-5 -0.57
-53 0.15
-54 0.37
-57 0.4
-6 -0.87
-60 0.15
-61 0.15
-62 0.15
-7 -0.62
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 9 donor
-4 7 10 11 25 cation
-5 12 13 14 15 16 rings
-5 3 8 23 26 27 rings
-6 29 30 31 32 33 34 rings
-6 7 10 17 18 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443CFAE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.1763
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.748
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 17678162811570297691
-10815517 723 18339358669182792455
-11007060 377 18130774677315706741
-11136131 41 18188486844526226771
-11524674 6 18343586248162407983
-11578080 2 17843119474604962048
-12035758 1 18410298025023739294
-12838863 1 18189053261261619219
-13540713 5 17974011940208527908
-14294032 229 18261111855419674708
-14856354 85 17603876606431074801
-14866123 147 18335419127194069747
-15021287 119 17240484727632405284
-15320294 125 17821721754716870486
-16112460 7 18264494051691717280
-16993089 31 14635420526053337266
-17913733 40 18270966739342274107
-21033648 29 18272083877389596296
-21424621 283 18129660786332966264
-21795232 338 18338233886341810744
-23522609 53 17024903414166425068
-255183 313 18411693296583892751
-3383291 50 18410574006737479723
-4017518 198 18059027137205086070
-4403749 210 18408315575832068573
-6669772 16 18201444614417550847
-6691757 9 18339063957000544694
-9896288 288 18198913504855212545
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-655.95
-21.92
-3.85
-2
-24.92
-4.31
--0.69
--9.51
--12.04
--6.57
-0.96
-3.19
--0.41
-1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.082
-
-> <PUBCHEM_SHAPE_VOLUME>
-371.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312645.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312645.sdf
deleted file mode 100644
index eccb611b7b95bcfa1dda0f78ed71dd2e20d3e838..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312645.sdf
+++ /dev/null
@@ -1,420 +0,0 @@
-71553011
-  -OEChem-10062121573D
-
- 66 69  0     0  0  0  0  0  0999 V2000
-    2.9562   -1.0762    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6510   -1.0933   -1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0394   -1.3442   -1.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2386    1.5604    0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4260   -0.5237    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8425    0.4267    0.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9893   -1.8805    1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8917   -0.7151    0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6535    2.7895    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5834    3.9693    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5498    2.7670   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6111    3.9088   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9451    3.1422   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8662   -0.5589    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4086   -1.9652    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5251    0.4462   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3426   -2.3380   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4549   -0.0072   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4788    0.3836    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0125   -1.7408   -3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1288   -0.7386    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5839   -0.7896    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3364   -1.8526    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5061   -0.7235    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5789    0.4392    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0463    0.1517    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5136   -0.6015   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9436    0.6477    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8782   -0.8588   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3083    0.3906    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7757   -0.3627   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2156   -1.8526   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3169    2.9714    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0593    3.9421    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0202    4.9076    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1646    3.5318   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2200    1.8074   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5119    3.3794   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9192    4.9125   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8946    3.7393   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5248    2.2402   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1155   -0.2792    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4544   -2.0126    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8574   -2.7099    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0535    1.4307   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5787    0.5681    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8168   -3.3194   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2953   -2.4437   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4165    0.0163   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0146    0.7176   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2410    1.4444    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0206   -0.3643   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9914   -1.8030   -3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5751   -1.0268   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4941   -2.7158   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7491   -2.7879    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3874   -1.5829    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1690    0.7600   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4399    1.2838    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5950    1.2343    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3141   -1.4351   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0070    0.7764    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8386   -0.5623   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3880   -2.1641   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8876   -1.2458   -3.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6947   -2.7677   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 27  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 51  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 23 56  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 58  1  0  0  0  0
- 25 59  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 61  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 62  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 64  1  0  0  0  0
- 32 65  1  0  0  0  0
- 32 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71553011
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-58
-89
-36
-54
-86
-67
-72
-94
-80
-96
-24
-51
-77
-68
-25
-109
-106
-85
-82
-108
-52
-70
-43
-90
-99
-87
-101
-65
-62
-50
-37
-95
-64
-48
-69
-13
-88
-105
-74
-100
-30
-21
-104
-59
-44
-57
-97
-45
-78
-102
-84
-103
-46
-56
-83
-42
-93
-23
-7
-76
-110
-60
-41
-98
-40
-20
-10
-66
-32
-33
-71
-73
-14
-17
-34
-91
-31
-79
-81
-35
-63
-22
-9
-39
-111
-61
-75
-12
-27
-38
-8
-6
-55
-47
-92
-29
-49
-26
-5
-16
-18
-107
-3
-28
-4
-19
-53
-2
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-14 0.3
-17 0.27
-18 0.27
-19 0.41
-2 -0.36
-20 0.27
-21 0.09
-22 0.54
-23 0.16
-24 0.72
-25 0.51
-26 -0.14
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-32 0.28
-4 -0.87
-5 -0.73
-51 0.4
-52 0.37
-56 0.15
-57 0.4
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.87
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 donor
-1 8 donor
-4 6 7 8 24 cation
-5 9 10 11 12 13 rings
-6 26 27 28 29 30 31 rings
-6 3 14 15 16 17 18 rings
-6 6 7 19 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443CFF300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.8153
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10673678 19 15792030981996601462
-10675989 125 18042410304005792796
-10816530 90 17822575018752929588
-11331351 85 18131350765521878353
-11719270 70 11743838066817489617
-12166972 35 18201718457711798729
-12422481 6 12175620672549290740
-12616971 3 18341319090304930817
-12717326 69 14907322204600971877
-13111901 137 16805315609054929869
-13540713 4 17898300655829970632
-1361 2 18342459253328977094
-13782708 43 16630519618442375567
-13899415 154 18114187414575727233
-14068700 675 18202563947382486760
-14289585 56 18190158153870929159
-14295343 760 17488758778126927461
-14537116 161 18259984859868786687
-14565420 104 7997967951644688820
-14739800 52 12107772004679828975
-14931854 50 17822589230973084478
-15183329 4 18113904857288363215
-15328829 1 18201166477405330465
-15352257 5 16988560195497259975
-15475509 8 18341060613780974640
-16090146 7 18130805476695433563
-16994733 274 13984673584852109110
-19319366 153 17167853150113088554
-19377110 9 8502385433826303503
-20642791 239 17314534654568695384
-20775438 99 18267292317796387126
-21641784 216 17677334892346819492
-23559900 14 18336822100041431427
-23569914 2 14348571337462818183
-23569943 247 18055636114348539867
-23576562 1 18041847337014082791
-24771293 8 18268411586105121784
-24771750 20 17534083018319342996
-3534868 343 17824262592976258666
-4093350 32 18060137691288205096
-465052 167 14764347141637779850
-5081480 168 18114175358834876533
-513532 50 18270959171621006696
-552612 73 17096380599413607339
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.92
-19.33
-3.54
-2.5
-22.63
-4.64
-1.29
--10.5
-9.31
--4.85
-1.12
--1.47
--1.63
--1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1300.884
-
-> <PUBCHEM_SHAPE_VOLUME>
-344.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312646.sdf
deleted file mode 100644
index 124fb9c8afe5acbfa32487764a1e9fc19287d52f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312646.sdf
+++ /dev/null
@@ -1,427 +0,0 @@
-71553012
-  -OEChem-10062121573D
-
- 62 65  0     0  0  0  0  0  0999 V2000
-   -4.1928   -1.1106   -2.7982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4092    0.4754    1.5144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9259   -1.4427    2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2758   -1.0108   -1.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2452    1.4079    0.9047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5014   -0.5905    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7908    0.2397    0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8999   -2.1404    0.9352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7953   -0.9369    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6487    2.6764    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6323    2.8537   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5232    3.8347    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0403    3.3264   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6147    3.9507   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9328   -0.6053    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5355   -1.9495    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6109    0.5332    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5663   -2.1231   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6389    0.2767   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5136    0.1943    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3420   -1.2171   -3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1725   -0.9639    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6093   -1.0172    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4078   -2.1127    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4278   -0.9465    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4914    0.2544   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9372   -0.0464   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3391   -0.6607   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8864    0.3049    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2375    0.0418    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6902   -0.9237   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6393   -0.5723   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3526    2.7689    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0871    3.6373   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3581    1.9492   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9430    3.6887    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9345    4.7603    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0222    4.0386   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6615    2.4777   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5123    3.4050    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9067    4.9942   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1139   -0.4590    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5619   -2.0143    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9768   -2.7794    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1023    1.4835    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6421    0.6427    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0788   -3.0670   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5424   -2.2127   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6220    0.3210   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2078    1.0893   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2550    1.3317    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1438   -0.3206   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8623   -2.1531   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9145   -0.4141   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3475   -1.2521   -3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8298   -3.0775    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2710   -1.8319    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0317    0.7287   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4214    0.9959    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5765    0.7817    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0195   -1.4019   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6887   -0.7832   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 20  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 24 56  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 58  1  0  0  0  0
- 26 59  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 60  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71553012
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-102
-40
-106
-86
-81
-65
-56
-30
-70
-113
-88
-111
-121
-59
-71
-75
-122
-117
-114
-85
-17
-61
-120
-103
-109
-100
-90
-69
-87
-41
-93
-48
-43
-23
-39
-112
-66
-77
-89
-91
-115
-29
-52
-83
-31
-92
-78
-26
-20
-51
-18
-62
-79
-21
-15
-80
-72
-3
-74
-104
-11
-123
-118
-116
-42
-67
-34
-105
-44
-119
-84
-33
-47
-38
-76
-13
-49
-36
-99
-82
-24
-46
-54
-58
-14
-60
-27
-22
-32
-97
-45
-57
-64
-96
-16
-25
-63
-37
-5
-9
-53
-68
-98
-8
-55
-19
-7
-110
-50
-6
-108
-107
-95
-101
-10
-2
-35
-4
-73
-94
-28
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.37
-15 0.3
-18 0.27
-19 0.27
-2 -0.18
-20 0.41
-21 0.27
-22 0.09
-23 0.54
-24 0.16
-25 0.72
-26 0.51
-27 -0.14
-28 0.18
-29 -0.15
-3 -0.57
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.81
-5 -0.87
-51 0.4
-52 0.37
-56 0.15
-57 0.4
-6 -0.73
-60 0.15
-61 0.15
-62 0.15
-7 -0.62
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 9 donor
-4 7 8 9 25 cation
-5 10 11 12 13 14 rings
-6 27 28 29 30 31 32 rings
-6 4 15 16 17 18 19 rings
-6 7 8 20 22 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443CFF400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.6735
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.748
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10673678 19 16298401170901360294
-10675989 125 18189617327331985276
-10816530 90 18040996302145476312
-11115154 58 18060147534968230288
-11331351 85 17917428692315871897
-11719270 70 11095882674666445977
-12166972 35 18131346423594324265
-12422481 6 11600004353881978396
-12596602 18 12901538023494574903
-12616971 3 18343012321074093345
-12717326 69 14260773083506047421
-13540713 4 17972604556481904034
-1361 2 18272650169207291070
-13782708 43 16343696617021255967
-13899415 154 18260550004413384929
-14068700 675 18059853939419652416
-14295343 760 17203061689608341453
-14537116 161 18334574633343326028
-14565420 104 11025797613389951748
-14739800 52 12540959781771128687
-14849402 71 18260833730607716345
-14931854 50 18041011618219686116
-15183329 4 18333732420316180350
-15328829 1 18130795542767848241
-15439362 3 18118122695921156660
-15475509 8 18271814488165597514
-16090146 7 17988657323527518539
-16096371 109 10663821888445874036
-16994733 274 14418140642402827790
-19319366 153 17385711479231054730
-19377110 9 7997701908648781967
-19841028 212 16486700152467826526
-20642791 239 17604730966132414728
-21641784 216 17896038754601858252
-21781055 127 16916524588298441715
-21792961 116 17603584072066876698
-22224240 67 8502366724384474107
-23559900 14 18339633555521350371
-23569943 247 17985828129638273723
-23576562 1 18188209931099332807
-24771293 8 18198603592831126360
-24771750 20 17751939152819680444
-3178227 256 18259706692560349563
-3534868 343 17970344807364820210
-4093350 32 17846497084453156880
-437795 51 17894351103036956131
-465052 167 14261351371177747050
-5081480 168 18261099803261706141
-552612 73 17386860576361101427
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.53
-20.93
-3.43
-2.33
-26.92
-4.74
-1.13
--8.61
-7.53
--5.13
-0.22
--1.2
--1.2
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1306.366
-
-> <PUBCHEM_SHAPE_VOLUME>
-355.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312649.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312649.sdf
deleted file mode 100644
index b0fe2f88c98d72371826bfb9d9dd40810d76ace0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312649.sdf
+++ /dev/null
@@ -1,531 +0,0 @@
-71553085
-  -OEChem-10062121573D
-
- 70 73  0     0  0  0  0  0  0999 V2000
-    5.1604   -2.5171    1.4061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.6936    0.1253   -2.5596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1309    2.9835    2.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8837   -3.8470   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3056   -0.1625    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5450    1.1007   -1.7798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6990    1.5352    0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6327    0.9328    0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6059    3.3174    0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5553    2.0668   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5842   -3.4637    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3415   -1.4599    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9052   -2.4539   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7470   -2.8911    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4429   -1.9975   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4078   -2.4232    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1238    1.5340    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7477    0.1883    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8164    2.6662   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8241   -0.0070   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8908    2.3881   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5166   -4.8631    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7339   -4.3382   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3355    1.0085    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3840    2.1855    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7829    2.2692    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6551    0.8739   -3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3096    3.3199    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1975    2.1077    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4823    1.0138   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5089    1.0837   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3750   -0.0997    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2940   -1.1433    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4279    0.0401   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3205   -1.0734   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9337   -4.3487    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3532   -1.3527    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6880   -2.8814   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5510   -1.5806   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4580   -2.0572    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1370   -3.6394    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1270   -2.8564   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8817   -1.2569   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5756   -1.9578    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2227   -3.3049    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3192   -0.1606    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2700    1.6970    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7624    0.1356    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1799   -0.6358    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2992    3.6184    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8361    2.7866    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8158   -0.1160   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3521   -0.9494   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8830    2.4147   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4647    3.1986   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4274   -5.2434   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8585   -4.4509    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8602   -5.7202    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6736   -4.7817   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9559   -5.1050   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5366   -3.5265   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3525    1.0272   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2365    1.6736   -3.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1877   -0.0620   -3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6748    0.8256   -3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1633    4.2971    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8806    2.9549   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5909    1.9524   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6161   -0.1614    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0371   -1.8876   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 67  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 23 59  1  0  0  0  0
- 23 60  1  0  0  0  0
- 23 61  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 27 63  1  0  0  0  0
- 27 64  1  0  0  0  0
- 27 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 68  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 69  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 35  2  0  0  0  0
- 35 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71553085
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-219
-122
-211
-50
-91
-154
-187
-133
-150
-34
-156
-153
-147
-151
-37
-170
-63
-223
-125
-192
-11
-169
-178
-176
-28
-112
-109
-62
-83
-216
-121
-137
-143
-132
-215
-61
-123
-209
-226
-165
-227
-174
-126
-127
-168
-152
-48
-78
-212
-98
-182
-161
-175
-185
-80
-203
-118
-99
-26
-200
-59
-166
-120
-188
-75
-110
-224
-51
-141
-158
-220
-134
-129
-171
-197
-179
-140
-93
-13
-167
-186
-82
-194
-108
-106
-130
-208
-207
-27
-124
-199
-52
-25
-117
-149
-180
-184
-221
-206
-159
-225
-94
-40
-53
-46
-162
-22
-218
-31
-44
-111
-20
-14
-136
-213
-77
-47
-30
-183
-131
-41
-86
-33
-114
-7
-191
-23
-81
-49
-15
-24
-202
-70
-177
-17
-88
-79
-157
-102
-205
-107
-35
-101
-56
-144
-85
-163
-29
-173
-172
-142
-164
-10
-84
-90
-2
-3
-196
-16
-198
-60
-8
-222
-89
-115
-12
-55
-4
-138
-58
-19
-74
-103
-190
-42
-72
-217
-189
-181
-113
-67
-9
-128
-204
-119
-139
-135
-97
-65
-193
-76
-38
-214
-95
-116
-148
-32
-87
-64
-160
-104
-201
-68
-57
-21
-210
-92
-155
-73
-71
-36
-66
-45
-18
-100
-43
-54
-195
-6
-146
-145
-39
-5
-105
-96
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 -0.6
-11 0.27
-12 0.37
-17 0.3
-2 -0.18
-20 0.27
-21 0.27
-22 0.27
-23 0.27
-24 0.41
-25 0.09
-26 0.54
-27 0.27
-28 0.16
-29 0.72
-3 -0.57
-30 0.1
-31 -0.15
-32 -0.15
-33 0.18
-34 0.18
-35 -0.15
-4 -0.81
-46 0.4
-5 -0.87
-6 -0.81
-62 0.37
-66 0.15
-67 0.4
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 cation
-1 7 donor
-4 8 9 10 29 cation
-6 11 12 13 14 15 16 rings
-6 30 31 32 33 34 35 rings
-6 6 17 18 19 20 21 rings
-6 8 9 24 25 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443D03D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.9078
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 17910402680212969870
-11828422 8 15579745867383392853
-11991303 11 18260270746004029615
-13690498 29 18193568988816219822
-13911987 19 18261394382252246869
-14289585 56 17531512209973667789
-14415361 349 18196942064012680198
-14930077 153 17313962921032731820
-14931854 50 18341595015999435437
-15131766 46 15794020059224800190
-15183329 4 18411699859578920116
-15274700 21 17750244750252790979
-17492 54 18335698299972844849
-19311894 1 18342454885352225825
-19958102 18 18409440371631577580
-20775438 99 17626069269375127837
-21703447 108 17910389821091312088
-21792965 302 18189903196613660788
-21814621 53 14907611217419203816
-22440779 20 16736952507120039634
-23559900 14 18342741870915208056
-23576562 1 18042416883731751420
-3383291 50 18272653458609115418
-38695281 34 18266743480815200833
-4058900 60 18042964260360252529
-44802255 64 17385738992901639686
-563151 248 16987738830620775033
-563151 97 18123477076919526585
-57527295 17 18042117812527281682
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-683.29
-15.7
-5.64
-2.16
-19.06
-5.28
-1.13
--2.84
-11.78
--6.82
--0.79
--1.04
--0.01
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1417.896
-
-> <PUBCHEM_SHAPE_VOLUME>
-389.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312652.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312652.sdf
deleted file mode 100644
index 6162cc00d69c8ee0b865a33dfa12138c351375dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312652.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-71553152
-  -OEChem-10062121573D
-
- 58 61  0     1  0  0  0  0  0999 V2000
-    4.5708   -2.5672   -1.6982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5474   -0.0160    2.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8947   -3.1825   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9555   -3.1559    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7457    2.9163   -1.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5592   -1.1797    0.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1277    1.4626    0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8464   -0.2486   -0.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1804    0.8596   -0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1975    3.2349    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1745    1.9770    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5683    1.4305    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2298    1.2328    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0187    0.3320   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0580   -0.1969    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8542   -1.0677   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1893   -1.5331   -0.9464 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0838   -2.1818    0.4152 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0629   -2.5140   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4256   -2.8721    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4364   -2.5356    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3300    2.2144   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1497    0.9429   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8663    2.1195   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1330    3.2452   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7821    2.0264   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1063    0.9224    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2334    0.9704    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9014   -0.1718   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8237   -1.2180   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1557   -0.0758    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9508   -1.1699    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8868    2.3997   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3020    1.4531    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8178    1.9399    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4588    0.3910   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0762    0.4882   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0050   -0.3873    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6234   -0.2832    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2650   -1.7933   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7916   -1.2942   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7688   -1.4310   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1254   -1.5010    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6863    0.8914    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6951   -2.0447   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4529   -3.2838   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3679   -3.7990    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1539   -2.2047    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8464   -3.2667    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0147   -2.6361    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3975   -2.8080    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8514   -0.2437   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7935   -2.6819    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6004    4.2211   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5416    2.8563    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3914    1.8241    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0592   -0.2160   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6703   -1.9858    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 53  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  2  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 55  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 54  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
- 32 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71553152
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-131
-8
-118
-34
-96
-75
-71
-23
-52
-161
-61
-88
-102
-100
-145
-54
-73
-33
-94
-56
-125
-141
-159
-111
-9
-158
-44
-46
-121
-77
-105
-115
-74
-163
-87
-80
-19
-98
-162
-64
-136
-83
-67
-97
-43
-70
-81
-39
-48
-85
-82
-116
-149
-89
-99
-78
-38
-157
-140
-134
-160
-143
-92
-123
-65
-58
-106
-156
-139
-112
-128
-146
-13
-122
-138
-144
-114
-127
-79
-40
-117
-154
-45
-69
-27
-135
-37
-109
-62
-120
-36
-126
-152
-108
-119
-124
-84
-20
-142
-91
-57
-137
-14
-51
-66
-24
-110
-17
-103
-90
-41
-29
-26
-72
-104
-4
-42
-21
-55
-133
-11
-113
-129
-60
-18
-63
-130
-16
-76
-147
-101
-31
-86
-148
-50
-53
-68
-93
-6
-30
-35
-153
-22
-32
-25
-155
-95
-49
-15
-132
-10
-28
-150
-12
-3
-47
-107
-59
-5
-151
-2
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.62
-11 -0.6
-12 0.3
-15 0.27
-16 0.27
-17 0.37
-18 0.28
-19 0.28
-2 -0.18
-20 0.28
-21 0.27
-22 0.54
-23 0.41
-24 0.09
-25 0.16
-26 0.72
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.56
-30 0.18
-31 0.18
-32 -0.15
-4 -0.68
-44 0.37
-5 -0.57
-52 0.4
-53 0.4
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-6 -0.81
-7 -0.73
-8 -0.87
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 donor
-4 9 10 11 26 cation
-5 3 17 18 19 20 rings
-6 27 28 29 30 31 32 rings
-6 6 12 13 14 15 16 rings
-6 9 10 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443D08000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.2986
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.974
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18193548974295032955
-10864689 126 17979643337822847623
-1100329 8 18411133679699373972
-11135609 12 18409446995393709680
-11578080 2 17058074752452478816
-12035758 1 18341901791715707283
-12422481 6 18272382974653935103
-12838863 1 18267016345047731603
-13402501 40 18411141315976789124
-14866123 147 18338226175979222266
-16112460 7 18341618178194092792
-18608769 82 18337963307460071646
-19591789 44 18410575063278075941
-20028762 73 18200876279102394255
-20721686 56 18336541634372024243
-21304304 249 18261396710794317555
-229767 44 18342740770902192487
-23569914 152 11028836637569716424
-3178227 256 18409457977071827905
-3383291 50 18408882962260081074
-338550 245 18334579070419140940
-392239 28 18411426081283564025
-5104073 3 17986106298016791112
-563151 74 16701727346448885770
-59755656 215 18262235496152880221
-9896288 288 18125434212296823520
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-614.79
-15.83
-4.09
-1.55
-11.3
-0.45
--0.29
-2.9
--8.13
--1.83
-0.82
--0.07
-0.52
-1.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1289.294
-
-> <PUBCHEM_SHAPE_VOLUME>
-347
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2312654.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2312654.sdf
deleted file mode 100644
index f7603133349fb6f1ce3051b30d6b096487afdd8a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2312654.sdf
+++ /dev/null
@@ -1,378 +0,0 @@
-71553154
-  -OEChem-10052120443D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    4.0895   -2.2668    2.2468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.4361   -0.2859   -1.4952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2442    1.3026   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4493   -3.8897   -0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1478    0.0178    0.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9208    0.9909    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0377    3.2905   -0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9832    1.9971   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5992    1.5893   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2749   -3.4163   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5471   -1.2583    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4009   -2.5603   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6987   -2.6305    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1792   -2.0127   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4877   -2.0695    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0446   -4.5886   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2605   -4.7655   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4197    1.1223    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0946    2.2892   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5261    2.4302   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3064    3.3514   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5779    2.0979   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3761    3.4697    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6531    2.8893    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8806    0.9407   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9561    3.5441    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0745    0.8608   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5764   -0.0265    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4659   -1.0735    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9639   -0.1862   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6597   -1.1534    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6723   -4.2757    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3656   -1.0819    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9807   -1.7273   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0042   -3.1359   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2372   -3.2623    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3758   -1.8120    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4698   -2.8567   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4032   -1.3853   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8339   -1.4573    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9260   -2.9088    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1271   -0.0110    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9071   -5.0877   -2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2836   -5.3556   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6907   -3.8971   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0683   -5.2222   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7734   -4.2114    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6758   -5.5780    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7279    4.3176   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1158    4.4928    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4024    2.8157   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5662    3.4738   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5054    3.0733    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8365    4.6053    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3100    1.6153   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6784    0.0351    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3533   -1.9703    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 23  2  0  0  0  0
- 21 49  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 56  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 31  2  0  0  0  0
- 31 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71553154
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-89
-82
-23
-85
-69
-26
-86
-41
-14
-54
-18
-50
-74
-21
-75
-27
-77
-35
-70
-7
-17
-67
-88
-73
-57
-11
-72
-80
-33
-47
-51
-8
-76
-48
-30
-5
-60
-28
-59
-46
-65
-87
-64
-36
-84
-44
-56
-39
-83
-10
-43
-20
-63
-62
-45
-13
-16
-42
-37
-22
-81
-2
-40
-71
-25
-90
-19
-24
-49
-66
-15
-32
-38
-9
-61
-29
-78
-12
-3
-4
-53
-31
-55
-79
-68
-58
-6
-34
-52
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 0.27
-11 0.37
-16 0.27
-17 0.27
-18 0.41
-19 0.05
-2 -0.18
-20 0.09
-21 0.16
-22 0.72
-23 -0.15
-24 0.11
-25 0.1
-26 0.18
-27 -0.15
-28 -0.15
-29 0.18
-3 -0.02
-30 0.18
-31 -0.15
-4 -0.81
-42 0.4
-49 0.15
-5 -0.87
-50 0.15
-51 0.4
-55 0.15
-56 0.15
-57 0.15
-6 -0.62
-7 -0.62
-8 -0.6
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 cation
-1 5 donor
-1 8 donor
-1 9 acceptor
-4 6 7 8 22 cation
-5 3 9 20 23 24 rings
-6 10 11 12 13 14 15 rings
-6 25 27 28 29 30 31 rings
-6 6 7 18 19 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-0443D08200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.5624
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18339644563887078604
-102385 1 18196371648382802561
-10675989 125 17615403001505096893
-11227688 84 17254298115851459054
-11297010 23 17179100930489957020
-11513181 2 18053096220696263110
-11524674 6 18340209583798101473
-11719270 70 18122336879409160929
-11991303 11 18260828168450332669
-12553582 1 18190180277421894634
-12788726 201 18336539533721748666
-13692114 37 18271509937184147625
-13757389 114 18337963293947688748
-14674994 50 18271816725959681505
-14681490 219 18048875500552422198
-14790565 3 18119813512633823136
-14866123 147 18411418419188729223
-15131766 46 15287648753480871134
-15927050 60 18338237059384093759
-16728300 4 16739720712547722186
-18681886 176 18334857191006353161
-19301679 30 18122058972969804082
-19319366 153 17459193984967410402
-20642791 13 18192422190110159368
-21133410 171 17474332232526239770
-21478907 32 18194964273703905583
-21703447 108 17981314905009454232
-21781051 124 18044404671789186577
-22223350 30 18272362118382716073
-23536364 44 18191846020342269047
-23559900 14 18411418419595599856
-38695281 34 18194961847227082229
-4017518 198 18200037214296813598
-44062 13 18413111675664262022
-4461854 278 18340782451463590275
-5309563 4 17974578197398283802
-59025328 239 17195423631802009143
-613672 6 17831289867862322874
-6438754 60 17977653531072883275
-70251023 43 18050568748480354994
-7164475 11 18122623022471724085
-9658208 31 18271512118215508728
-9896288 288 18129108827807659953
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-605.95
-13.66
-6.58
-1.42
-17.27
-4.34
--0.18
--1.68
-2.08
--13.55
-1.61
-0.9
-1.63
--2.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1280.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL231568.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL231568.sdf
deleted file mode 100644
index d6b809f490be24221fc8f2f4a95c37fb27d626c2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL231568.sdf
+++ /dev/null
@@ -1,443 +0,0 @@
-11620410
-  -OEChem-10052120443D
-
- 62 66  0     1  0  0  0  0  0999 V2000
-   -7.0282   -0.5292    0.3186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2934   -0.9432   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3185    4.1021    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1664    1.8477   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1095   -0.9241    2.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8259   -3.7168   -0.9281 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4371    3.1919    0.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5686    2.0098   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8809   -2.1381   -0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7014   -3.0530    2.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1168   -3.0183   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8905   -3.6184    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2599   -4.9855    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1670   -5.1101   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9928   -1.5046   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0428   -3.6092   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4611    0.2257   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3841    1.1060   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6798    0.5408    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5258    2.3012    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8216    1.7359    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7446    2.6161    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1360    3.0408    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7349    2.4137   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8920    3.6942    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8455    1.7665   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0857    4.4049    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0687    2.4523   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1838    3.7452   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4037    0.5283   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2927    0.1196    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7531   -0.3946   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5394   -1.2125    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9793   -1.7037   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4379   -1.6948    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6194   -3.6864    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6547   -3.2744   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8028   -3.0116    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9567   -3.7115   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9942   -5.7929    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8344   -5.0234    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3079   -5.6722   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5604   -5.6289   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4365   -1.2772    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4439   -1.1010   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1166   -4.1881   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7442   -2.5722   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5890   -3.9714   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4690    0.8770   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7649    1.9956    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8691    3.5439    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6767    4.0627    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7314    0.7736   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1641    5.4043    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1456    4.2530   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0431    0.8258    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8462   -0.1038   -3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2540   -2.4622   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9838   -3.6284    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9264   -3.1478    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2796   -4.7153    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6176   -3.6863    3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 35  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 33  2  0  0  0  0
-  9 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 49  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 58  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11620410
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-50
-89
-45
-37
-108
-103
-94
-98
-133
-51
-131
-15
-10
-86
-76
-35
-139
-128
-134
-71
-99
-116
-113
-24
-132
-6
-25
-13
-72
-100
-95
-126
-39
-140
-55
-120
-73
-112
-130
-18
-127
-135
-57
-91
-21
-68
-121
-12
-53
-19
-34
-79
-138
-111
-136
-124
-88
-46
-52
-74
-2
-26
-63
-137
-65
-90
-106
-78
-7
-17
-75
-67
-110
-33
-114
-129
-102
-49
-104
-27
-59
-47
-115
-96
-70
-36
-56
-109
-125
-54
-30
-28
-101
-83
-97
-123
-43
-40
-64
-42
-11
-32
-29
-38
-118
-41
-60
-20
-69
-44
-107
-105
-22
-62
-58
-85
-87
-81
-117
-31
-77
-48
-23
-14
-93
-92
-82
-5
-122
-16
-4
-8
-66
-119
-9
-61
-3
-84
-80
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.18
-10 -0.73
-11 0.27
-14 0.27
-15 0.28
-16 0.27
-17 0.08
-18 -0.15
-19 0.18
-2 -0.36
-20 0.1
-21 -0.15
-22 -0.15
-23 0.56
-24 0.23
-25 0.14
-26 -0.15
-27 -0.15
-28 0.08
-29 -0.15
-3 -0.28
-30 0.08
-31 -0.15
-32 -0.15
-33 0.4
-34 0.16
-35 0.54
-36 0.3
-4 -0.17
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.37
-6 -0.81
-7 -0.58
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 acceptor
-3 7 8 23 cation
-5 3 8 23 24 25 rings
-5 6 11 12 13 14 rings
-6 17 18 19 20 21 22 rings
-6 24 25 26 27 28 29 rings
-6 9 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B1503A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.8976
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.091
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18337380535631290146
-10462674 125 13538479800384930148
-10462674 296 16620393417125137374
-10622 236 17607244256271236120
-10908659 184 18265626376980164995
-10928967 22 18260269624917214916
-11186622 123 18266179628681134004
-12218070 45 18121481476800778578
-14508693 111 18336817697768764770
-14705955 166 17130703860661630312
-15001296 14 18336546130875326325
-15250474 111 18339922748100825477
-15264996 55 17689443689476449107
-15320291 9 18266733773841322422
-15320294 125 18116709612793412918
-15320467 1 18341624676447696791
-15351339 4 18122057865026341155
-15776043 110 18334018289308393555
-16628084 112 18269831082040063711
-19958102 18 18338792433959470733
-21133410 171 17121930006574425246
-21703447 108 17696750335105753065
-229767 44 18268134367050461467
-3383291 50 18342181081467245795
-3882209 13 17626913681578510031
-4073 2 18053951928716964933
-42767 46 18337958874294387450
-4394409 98 18046606937861156965
-44344687 77 17542796751714458083
-463206 1 18410300215457144636
-4756261 7 17906419450797998384
-50677037 204 18121749825561302642
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-694.35
-15.21
-7.87
-2.04
-4.31
-3.87
-1.18
-5.42
-2.93
-1.79
-0.88
--3.82
-2.43
--5.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1508.671
-
-> <PUBCHEM_SHAPE_VOLUME>
-381
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL23254.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL23254.sdf
deleted file mode 100644
index bf0a59c10e281262918b6acf17f2173ea7969206..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL23254.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-448991
-  -OEChem-10052120443D
-
- 55 57  0     1  0  0  0  0  0999 V2000
-    4.1942   -1.0078    1.4341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7733   -4.3365    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5298    2.1460    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4560    0.1349   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4865   -2.4608    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3067    1.3595    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0384   -0.7107    0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6363   -0.2800    0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6334    2.8311   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2716    1.9324   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1524   -3.0339    0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.4508   -3.0417   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2148   -4.4308    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3932   -3.8043   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8835   -3.5873   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6572    0.8521    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1557    0.6246    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7305   -1.1024    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1299    1.5554   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8300    1.0599    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9412    2.6784   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4148    1.3017    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4227    1.1994   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6664    1.7157   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1972    0.5998    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5116    2.6185   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5756    0.3862    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8901    2.4050   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4220    1.2887   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8683    1.1067   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4840   -2.4297    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5114   -2.0035   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2914   -3.0765    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7800   -4.8737    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8498   -5.1073    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4561   -4.8710   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0502   -3.7153   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4105   -3.4056   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4931   -3.0830   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9135   -4.6644   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3568   -3.4166   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5857   -0.2421    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6636    3.4829   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8659    1.0299    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4003    0.8265    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5646    2.3868    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5728    2.2799   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4085    0.7224   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8794    0.8547   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0130    2.9005   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7977   -5.2374    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5602   -0.0960    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1092    3.4911   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5353    3.1158   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5020    2.0168    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 51  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 20  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 20  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-448991
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-35
-22
-11
-44
-57
-52
-12
-54
-9
-42
-32
-27
-15
-7
-21
-47
-40
-48
-36
-28
-37
-53
-19
-8
-38
-25
-55
-33
-13
-56
-26
-10
-31
-50
-14
-30
-39
-58
-17
-45
-43
-18
-29
-16
-23
-46
-49
-41
-5
-3
-20
-34
-24
-2
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.6
-11 0.37
-13 0.28
-16 0.26
-17 0.11
-18 0.72
-19 0.23
-2 -0.68
-20 0.41
-21 0.04
-24 0.1
-25 -0.15
-26 -0.15
-27 0.18
-28 -0.15
-29 0.09
-3 -0.65
-30 0.63
-33 0.4
-4 -0.57
-43 0.15
-5 -0.87
-50 0.4
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.5
-6 0.05
-7 -0.57
-8 -0.62
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-3 12 14 15 hydrophobe
-3 16 22 23 hydrophobe
-3 3 4 30 anion
-3 6 9 21 cation
-4 5 7 8 18 cation
-5 6 9 17 19 21 rings
-6 24 25 26 27 28 29 rings
-6 7 8 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0006D9DF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.463
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.312
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18265334083218218290
-107951 10 18334017211351132434
-11135926 11 18412820292952348021
-11513181 2 18201999919798748630
-11524674 6 18202281416059553164
-11991303 11 18114185297331151079
-12553582 1 17042606986097747142
-12597179 24 18411989061175597519
-12741549 16 13768200627384643180
-12788726 201 18123173860559614787
-13540713 4 17973170531126769525
-138480 1 17761211007790486162
-14028597 1 17560534897741740953
-14866123 147 18265616657501224971
-15042514 8 18119817069061280067
-15131766 46 15793438464602524036
-15664445 248 17695074297059359671
-15927050 60 18412544306132120519
-16719943 64 18410011065637444866
-18681886 176 18411132567688434160
-20028762 73 18272083942272600085
-20554085 129 17988062440064444560
-21033648 29 17916573367243818776
-21133410 171 17043111550757227930
-21344244 246 18343297029549580047
-23366157 5 17973448702792983937
-23559900 14 18342748394669207132
-23598288 3 18049165763158866694
-249057 3 18410013256672646292
-3298306 158 18342181046284068374
-340366 18 18114750437908115868
-3411729 13 18268433430482225201
-38695281 34 18272933808541563919
-4017518 198 18202286901334632182
-4073 2 18264488567788782864
-4093350 32 16916235356178225621
-5265222 85 18339088193427812060
-532947 4 18268154158122182479
-5385378 56 18271255906658269961
-59755656 215 18411137991920386045
-6376802 90 17749948831691316989
-6669772 16 18411702054096413199
-6673363 416 17259917217619249686
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-571.76
-13.41
-5.41
-1.3
-0.87
-7.69
--0.07
--13.39
-0.79
--0.73
--0.52
-0.14
-1.49
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1206.039
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2326002.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2326002.sdf
deleted file mode 100644
index 5ce5ff9bf5984279e76e9944164dd3ceb4ed51e0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2326002.sdf
+++ /dev/null
@@ -1,427 +0,0 @@
-53354074
-  -OEChem-10052120443D
-
- 53 56  0     1  0  0  0  0  0999 V2000
-   -1.8183   -3.1473   -1.3035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.9920   -3.3157    0.2463 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9933    2.2195    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4622    1.6166   -1.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3215   -0.2001   -1.0079 N   0  0  1  0  0  0  0  0  0  0  0  0
-    0.9089   -0.3877   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0425   -1.0238    1.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0966   -0.2299    1.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6305    1.9948    0.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6251    0.5437   -0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.5681    1.0191    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2661    0.1361    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7395   -0.0042    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5938    1.1775   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2086    0.7868   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9162    1.4122   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2755   -1.3679    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6152    0.5329    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2248   -1.0092   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3590   -2.3841   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9570   -1.1861    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7409   -3.1720   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9249   -2.5693   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1416   -0.4828    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6494    0.7497    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8650    0.8701    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0783    1.6761   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8785    2.8216   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0809    2.9236   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0681   -0.3216   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8310    0.9370    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3828   -0.7414    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7607   -0.1628    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0319    2.4263   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4982    1.9874   -3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0577    0.3332   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6744    1.6721   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6279    0.3725   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8200    2.2121   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4086    0.5637   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5971    1.8223    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2785   -1.2891    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3389   -2.0515    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6212   -1.8405    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5732   -0.1445    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2734    1.5144    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6662    0.6151    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1221    2.9423    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6921   -4.2557   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0038   -1.9301    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1647    1.5761   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5755    3.6503   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6711    3.8344   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 49  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-53354074
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-16
-102
-18
-75
-110
-73
-47
-80
-115
-83
-3
-59
-56
-123
-20
-25
-30
-78
-62
-14
-54
-97
-38
-33
-39
-87
-60
-13
-43
-92
-67
-9
-23
-52
-112
-6
-45
-86
-64
-63
-104
-8
-11
-89
-57
-93
-22
-69
-90
-119
-66
-29
-88
-49
-76
-27
-21
-5
-99
-58
-111
-106
-61
-118
-103
-31
-28
-15
-98
-53
-50
-70
-42
-40
-116
-12
-72
-7
-79
-120
-74
-17
-94
-46
-65
-26
-96
-101
-32
-105
-82
-91
-41
-84
-55
-95
-10
-100
-108
-124
-68
-35
-122
-117
-77
-4
-19
-44
-107
-113
-2
-37
-24
-121
-81
-114
-34
-85
-109
-48
-36
-71
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-10 0.27
-11 0.28
-12 0.37
-14 0.27
-15 0.37
-19 0.41
-2 -0.19
-20 0.18
-21 0.36
-22 -0.15
-23 0.19
-24 -0.2
-26 0.54
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.68
-34 0.36
-4 -0.9
-48 0.4
-49 0.15
-5 -0.84
-50 0.27
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 0.3
-8 -0.71
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 3 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-3 13 17 18 hydrophobe
-3 8 9 26 cation
-5 7 8 24 25 26 rings
-6 4 5 10 12 14 15 rings
-6 6 19 20 21 22 23 rings
-6 9 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-032E1E5A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.8372
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.204
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17023456439620305520
-10622 236 12541564599583242577
-10721379 63 15625122844825199588
-11049842 53 16056032403353268703
-11135609 201 18127968826921401720
-12390115 104 18271812388185351438
-12422481 6 18040718082236407565
-12788726 201 17836646697028942046
-13075007 39 17821733814689170708
-13583140 156 17242150397432904814
-13782708 43 13624347068149153088
-13828863 39 18343028825889723689
-14251764 75 18265617765787695716
-14341114 328 18131077039018856633
-14765038 42 18268434714641432676
-14790565 3 18267306623915211894
-14848178 5 13984664775990320585
-14950920 106 17821723910125393217
-14955137 171 18050855420790149574
-15119646 57 17416405591628678504
-151778 21 18408882962512885492
-15183329 4 11815908837894092401
-15188451 53 14996280357673248929
-15342168 16 18342173358308413221
-16126227 98 18122352543244761588
-16992727 255 10806565946947036539
-17913733 40 18413110562861381699
-18222031 100 12179842805836968298
-18785283 64 18339927000567172526
-19315092 285 12757143628180005796
-19377110 9 18343020025697023331
-1979834 28 18188221939305711141
-20739085 24 18053102826819888662
-21033650 10 15769772480940011055
-21302155 148 18340492261048728171
-21365058 113 17626972784523386534
-21458453 9 17823720722146728545
-21756936 100 17632577179683051051
-21859007 373 16951962848652464181
-22122407 14 18057890147982575257
-23559900 14 18193004712081783807
-283562 15 17978776128329450990
-3004659 81 11311784960083033220
-312425 54 16732981994786374745
-3178227 256 18334857170211199874
-3459 110 17968093144540999945
-350125 39 18194671794588498710
-38570 142 17632311054956314612
-392239 28 18411990186857650809
-444735 79 17970077836207467883
-469060 322 18043241534695430847
-474 4 18341605984628406030
-50009960 94 16591987418958976291
-5081480 168 17843971330224051366
-5104073 3 18188498973787021217
-5252454 2 18191021408022699508
-57527293 21 17749115478342452407
-59682541 52 9511171899113684337
-59755656 520 18130513010928547230
-6034566 193 18339642355466117613
-633830 44 17774442668395427935
-7808743 9 18272088369909193154
-7970288 3 7925637713041340520
-960060 61 10375869680066868456
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-555.65
-13.83
-3.57
-1.97
-1.89
-2.04
-0.08
--9.67
-8.17
--2.66
--0.86
-2.73
--0.55
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1197.52
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL232601.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL232601.sdf
deleted file mode 100644
index cf3379344a5c0d408e156f898f591875ce9a62ed..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL232601.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-16664858
-  -OEChem-10052120443D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-   -1.2883    0.4228   -0.1698 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2799    2.4569   -0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3053    1.3550   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0117    0.2703    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9610   -0.9272   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2675   -4.4913    0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5406    2.2166    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9072    3.4689   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4850    2.1500   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1550    1.6568    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1753   -0.5757    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7531   -0.3654    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0133   -2.0470    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7042   -2.6300    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5667   -1.7189    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1949   -2.0955    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3905   -1.0229   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6827   -3.4184    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7337    0.2171   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1925   -0.0048   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1554    0.6382    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5275    0.3775   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5767   -0.8918   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7870    1.5339    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8962   -0.5185   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9260   -1.1484   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4906    1.0203    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7573    2.1639    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1066    1.9076    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9646    2.1174    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5673    4.1717   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1882    3.9313   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1330    1.7217   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5319    1.9674   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0904   -0.1950    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2913   -0.4881    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8626   -2.6335    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0207   -2.1169   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5510   -3.6250    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7648   -2.7460    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4682   -1.8036   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8358   -1.3877   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7477    1.7566    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9450   -0.7337   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2247   -1.8381   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5510    0.8347    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4593    2.8522    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8615    2.3976    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 19  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 18  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16664858
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-48
-43
-47
-32
-20
-18
-40
-12
-6
-34
-39
-15
-42
-37
-30
-4
-25
-41
-38
-24
-11
-27
-21
-26
-29
-14
-44
-45
-23
-36
-13
-35
-16
-46
-22
-10
-3
-19
-33
-9
-2
-5
-28
-7
-8
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 0.63
-11 0.3
-12 0.1
-14 0.18
-15 -0.18
-16 0.02
-17 0.1
-18 0.54
-19 0.54
-2 -0.57
-20 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.1
-4 -0.42
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.49
-6 -0.56
-7 -0.1
-8 -0.2
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 acceptor
-5 1 12 15 16 17 rings
-6 20 21 22 23 25 26 rings
-6 21 22 24 27 28 29 rings
-6 4 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00FE491A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.8729
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.686
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17903644322072794787
-10835480 77 18202281407549376224
-10864689 126 18266741277202001093
-12107183 9 18116701925181696826
-12403259 415 18343308071382599883
-12422481 6 17096357354655248110
-12616971 3 16081089281465648692
-13402501 40 18272647956819494936
-14223995 32 18336823078925443117
-14294032 229 17604145909154426228
-15799311 1 14345799370064821890
-20554085 129 18268692957938930241
-21033648 29 18410293622756204904
-21279426 13 18272094868252662678
-21859007 373 18410570656778949212
-23522609 53 17023204724693646348
-23559900 14 18341624702581075076
-23569914 2 17554561297680626424
-2747138 104 18189911975210198707
-2916195 48 18271804648406078344
-3383291 50 18117281569810985835
-4015057 19 17203609319481509258
-4073 2 18411140246994214544
-508706 21 18408882966828815277
-5104073 3 18334012765737922995
-5283173 99 18341615936014876976
-5385378 56 18118409445306734009
-5969126 39 18199178672289110351
-59755656 215 18338521815773380029
-6371380 46 18411704245284075430
-6697151 62 17559113160677616118
-6698420 124 18058464110432058097
-9981440 41 18261115171335394155
-9995097 60 18202004352225277620
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.97
-17.81
-3.92
-1.34
-3.92
-1.83
-0.11
--12.73
-0.14
--5.6
--0.86
-2.25
--0.21
-4.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1256.45
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL233001.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL233001.sdf
deleted file mode 100644
index 9258a22b94b65b632bd304a1f8cf60da1990e3a9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL233001.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-766949
-  -OEChem-10052120443D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    2.0621   -1.5076    0.4539 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6572   -1.9469    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0919    0.2283    0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9382    3.5015   -0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2155    0.1919   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0237   -1.2666   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9966    1.0566   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8122   -1.9159    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7102    0.3748   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6420   -0.9828    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4244    0.9861   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4397    0.0771    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8743   -0.7536    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2791   -0.2808    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1559    2.3754   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1333   -0.2749   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4577    0.1894   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6746    0.1483    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7272   -0.7112   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8640    0.6256    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9771    0.6045    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3371    0.2038   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6141   -0.6899   -2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9166   -0.2332   -2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1118    0.6110   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3801    0.2194    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9254   -1.8477   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8866   -1.2955   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0017    1.2600   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0767    2.0201    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0709   -2.1542    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5684   -2.8573   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2533    1.1779    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9916    0.1357    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7194   -1.0762   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8774    0.9864    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3041    0.9447    3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3597    0.5566   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2877   -1.0301   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6066   -0.2169   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 15  3  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-766949
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-9
-11
-5
-13
-14
-6
-12
-8
-1
-10
-3
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.08
-10 -0.14
-11 0.02
-12 0.1
-13 0.54
-14 0.09
-15 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.49
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.56
-40 0.15
-7 0.18
-8 0.18
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-5 1 9 10 11 12 rings
-6 14 16 17 18 20 21 rings
-6 16 17 19 22 23 24 rings
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000BB3E500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.6428
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.605
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17458332031890796453
-11089746 13 17917994997271123840
-11315181 36 17275383209359727987
-11497681 19 17828218910326945683
-11545043 162 16660652881220669153
-11796584 16 15769506326639049454
-12166972 35 18059569221869122937
-12236239 1 17917993867130332650
-12390115 104 16226601867848980405
-12403259 415 17458065984014574073
-12596602 18 16630520739972171826
-12616971 3 18060146457120939697
-13134695 92 18408324397863537340
-13402501 40 17530959172661762269
-13583140 156 17458346372586359035
-13590594 115 18411421678937726904
-13782708 43 17386018294166444155
-14251751 18 15769768078545830630
-14347329 18 16443893977820934669
-15081414 286 18334023804610923092
-15183329 4 18341610404413757838
-15788980 27 17418377995234709418
-15806764 133 17240490233738429861
-17349148 13 17989209256530596282
-17357779 13 18186516592587021428
-17844677 252 15575008290031126356
-19489759 90 16056881308197611147
-200 152 18202281402937313099
-20511986 3 17774710983592102866
-20645477 70 18260830363274111674
-21033648 144 18337388374067690652
-21033648 29 17458337580556253405
-21033650 10 16700366103339703368
-21641784 216 17823440214250284236
-21728266 224 16702296836962434255
-21792961 116 17458911440771065778
-221357 26 18261100855460089228
-2297311 6 15647066953653132459
-23402539 116 18272937102464689288
-23557571 272 16009040444734441091
-23559900 14 18338232769164997848
-23569914 2 15650398632661844252
-23569943 247 18125444103496216746
-24771293 8 18202279248035440392
-3004659 81 17703777154946700231
-4169191 19 18266462195376889352
-5326457 24 17346320341304974086
-559249 180 17203327771828107207
-57724786 102 18041573532158470341
-59755656 520 18409455786881184683
-602551 16 15985100825217551607
-67856867 119 17203319074424524168
-6823239 73 16153427285291826060
-7471813 234 17988640813583457864
-7808743 9 14851878124053250959
-9849439 229 14565307924966584159
-9862886 166 15410892967923368335
-9971528 1 18342453755823631240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.93
-14.55
-1.97
-1.9
-7.13
-0.55
--0.24
--2.75
--2.44
--0.02
--0.71
--1.63
-0.25
--3.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1055.894
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL23327.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL23327.sdf
deleted file mode 100644
index 92cfa1d6516969318bd24654d92024e61e194398..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL23327.sdf
+++ /dev/null
@@ -1,573 +0,0 @@
-456214
-  -OEChem-10052120443D
-
- 52 54  0     1  0  0  0  0  0999 V2000
-    5.0070    0.0791    1.4119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.7312   -4.1659    2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3296   -2.4450    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8266    0.7687    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1868   -1.0224    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0891   -0.1415    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4646    2.5327   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5584    2.2041   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0892   -2.7534    0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.6806   -2.6346   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2953   -4.1414    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1909   -2.8971   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9957   -3.5358   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0555    0.0129    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5565    0.2664    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8282   -1.1577    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7271    1.3760    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3566    1.1373    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7193    2.1334   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8754    0.2181   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8829    0.2998    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9690    2.2573   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7042    1.2585    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6254    3.3099   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0980    1.3122    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0192    3.3637   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7555    2.3647   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6000   -2.0441    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5415   -1.6011   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0024   -3.2027    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3565   -4.3873    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8000   -4.9220    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7767   -1.0479    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6214   -2.6317   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4261   -3.9502   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6945   -2.2918   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0790   -3.3379   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4124   -3.3560   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1378   -4.5969   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5818    2.7856   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2288    1.2510   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7521   -0.4380   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2778   -0.0095   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2908    0.1303    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7597   -0.3549    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2368    1.3363    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8797   -5.0579    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1197    3.1064   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2145    0.4486    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0633    4.0940   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5313    4.1831   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8411    2.4194   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 47  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 18  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 50  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-456214
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-306
-283
-87
-241
-141
-175
-278
-223
-232
-33
-215
-298
-282
-135
-277
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-45
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-134
-59
-75
-269
-92
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-112
-211
-146
-7
-174
-226
-206
-305
-218
-143
-302
-99
-36
-153
-96
-296
-185
-257
-251
-179
-167
-187
-71
-300
-289
-155
-205
-183
-69
-236
-308
-181
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-150
-234
-190
-212
-309
-106
-162
-265
-111
-242
-139
-273
-164
-157
-132
-168
-101
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-40
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-94
-209
-68
-125
-133
-159
-214
-207
-161
-222
-225
-30
-55
-65
-43
-243
-83
-102
-107
-170
-254
-210
-117
-39
-21
-104
-41
-131
-113
-53
-105
-202
-165
-98
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-85
-270
-52
-244
-109
-89
-22
-228
-172
-130
-229
-195
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-25
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-2
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-15
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-4
-26
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-3
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-42
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-9
-66
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-18
-136
-281
-50
-34
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-11 0.28
-14 0.26
-15 0.11
-16 0.72
-17 0.23
-18 0.41
-19 0.04
-2 -0.68
-22 0.1
-23 -0.15
-24 -0.15
-25 0.18
-26 -0.15
-27 -0.15
-3 -0.87
-30 0.4
-4 0.05
-40 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 -0.57
-8 -0.6
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 8 cation
-1 8 donor
-3 10 12 13 hydrophobe
-3 14 20 21 hydrophobe
-3 4 7 19 cation
-4 3 5 6 16 cation
-5 4 7 15 17 19 rings
-6 22 23 24 25 26 27 rings
-6 5 6 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0006F61600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.0478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.03
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266177241708484969
-10090160 65 18410567414231562845
-10616163 171 17976824512896804040
-12592029 89 18410295804499312905
-12788726 201 17693086783652106814
-13140716 1 18267022954521774433
-133893 2 18127711343178104912
-13402501 40 18270120094510395934
-138480 1 18049440344876344074
-14790565 3 18265618860903889009
-15403338 16 17387388191529070506
-15664445 248 17983589502420083751
-15927050 60 18340774844154031183
-20028762 73 18055914535897784695
-20642791 35 17981611459373442228
-21197605 99 18267869565268928651
-21781055 127 17988099841415670232
-22182313 1 18114177472544426389
-22956985 138 18116424835008249834
-23366157 5 18189620440908006913
-23559900 14 18269835302948546621
-23598288 3 17615417291029758292
-3298306 158 18341336668836050892
-3411729 13 18340775862398253785
-352729 6 18265905846085984217
-4017518 198 18059858398761231182
-469060 322 12830876967942768400
-5265222 85 18194694884971700068
-532947 4 18339928121341925644
-59755656 215 18335979792440797389
-6376802 90 17822000992579310493
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-521.76
-10.72
-5.52
-1.35
-10.32
-4.93
--0.11
--7.59
-1.08
--6.21
--0.69
--0.47
-1.5
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1093.922
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2332840.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2332840.sdf
deleted file mode 100644
index bbd3c0bf73cc2a72a8e387b2e96c37a5093f036d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2332840.sdf
+++ /dev/null
@@ -1,400 +0,0 @@
-71575642
-  -OEChem-10052120443D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    8.2498   -2.1520    0.2022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5170    2.0730   -0.9562 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7638    0.8883    0.3741 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4938    0.2736   -1.6881 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7659    0.4764    1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5273   -1.1546    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9712    0.5483    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7075    0.9766    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8984   -0.5771   -0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9250   -0.1720   -1.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0403   -0.7561   -2.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1434   -0.2518    0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2346   -0.0882    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6257   -0.0048   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6645    0.8508    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3800    0.6221   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9156   -0.0850    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4086    0.6003    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5373    0.0754    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3351   -1.4256    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5813   -0.4942   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7262   -1.3422    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5070    1.9419    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1942   -0.3656    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8790    1.8167    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5662   -0.4909    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5808   -2.0527    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7210   -0.0006    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8285    0.7901   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9320    0.0467    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7034   -0.5667   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2887    1.6640   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4975   -2.0427    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9796    1.5228   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1081    2.8958   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6102   -1.2552    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5295    2.6709    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9734   -1.4406    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0179    1.8930   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6435   -3.0956    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8448    0.3474    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6788   -0.8464   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1810   -0.7561   -3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 19  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 31  2  0  0  0  0
- 12 30  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 22  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 23  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 25  2  0  0  0  0
- 18 26  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 33  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
- 27 40  1  0  0  0  0
- 30 41  1  0  0  0  0
- 31 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71575642
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-64
-41
-49
-38
-90
-95
-16
-65
-105
-25
-58
-13
-110
-73
-91
-107
-21
-51
-70
-69
-18
-4
-31
-94
-3
-77
-93
-39
-10
-55
-52
-1
-35
-36
-53
-102
-66
-20
-24
-68
-99
-75
-54
-11
-47
-82
-97
-56
-96
-15
-60
-83
-103
-32
-63
-26
-17
-8
-98
-30
-23
-42
-46
-22
-57
-80
-86
-12
-92
-7
-59
-43
-84
-88
-29
-40
-6
-74
-109
-101
-108
-81
-45
-79
-37
-19
-85
-27
-61
-76
-104
-106
-34
-72
-14
-28
-50
-71
-33
-9
-78
-87
-100
-67
-89
-5
-48
-62
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 -0.62
-11 -0.57
-12 -0.71
-13 0.12
-14 -0.14
-15 0.12
-16 -0.15
-18 0.08
-19 0.39
-2 -0.34
-20 -0.15
-21 0.11
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.69
-29 1.16
-3 -0.34
-30 0.14
-31 0.47
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.15
-42 0.27
-43 0.15
-5 -0.17
-6 -0.57
-7 -0.55
-8 -0.55
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 12 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 10 11 31 cation
-5 9 12 17 21 30 rings
-6 10 11 17 19 21 31 rings
-6 13 14 16 20 22 27 rings
-6 15 18 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0444285A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.3127
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.91
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12031784768810804043
-10076449 9 18411418419215323937
-10162869 55 18333729105862262282
-10299344 5 17988924470329038811
-10391435 84 18114181981732196490
-10533779 1 17971763418643086308
-10533779 47 12031517622066741037
-11135609 127 17168716357520404284
-11135926 11 18040439858951198467
-11476731 38 18408890654582774856
-11524674 6 14692564438682069661
-11672396 167 18189331265825899874
-12082328 90 18114179705895472741
-12089408 11 18130791144077660923
-12144603 126 18272092661204027385
-13885169 127 15554453981423481803
-14068700 675 17703789223937158473
-14118638 360 18261395503808248232
-14150023 24 9655580695238495089
-14251764 18 18272091586691913984
-14251764 46 17749109993869610633
-14344974 52 15936412282509903623
-1454969 45 18343021086174124454
-150020 25 17313103046693369183
-15064986 266 18187371978558392849
-15131766 46 15794010215022978174
-15183329 4 18409722954868047267
-15419008 47 17022897960886544197
-15461852 350 18130792239263068805
-1577012 14 18337957787888980768
-15849732 13 17167865270531694407
-16120349 18 18261394473158651608
-1818759 1 17989491831404147703
-18608769 82 15554445210588781460
-20105231 36 13614525164758036556
-2026 5 18055917594174014638
-20554085 129 15430032184678445480
-21095086 128 17418381273006627172
-21150785 3 18341894099740568252
-21360443 120 18343584032286889679
-21403212 168 9295293837492325329
-21591340 7 7925907067799014169
-21792961 116 17240484676467071241
-23389318 12 18341327868532457420
-23522609 53 17986418683203790096
-23559900 14 18261393407220961128
-23576562 1 17168989053631414911
-249057 3 16732989751327914459
-2747138 104 14836402540779023978
-3178227 256 12463569582846690692
-4073 2 17603882121918319338
-4325135 7 17775287162007866085
-44389302 135 17488740070141501526
-44802255 64 16515396371060580371
-45377200 153 16916788526349216118
-4625314 4 16773797017207115889
-4874694 18 18040715888373588362
-5219985 9 18131912659134787041
-54039377 194 18343020026292927671
-5470011 282 18187362108211681518
-5969126 39 18411132507690741133
-6081469 158 17530963566945984220
-6201320 215 14563071616756952863
-9953998 17 14620790505869715213
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-576.39
-33.57
-1.62
-1.32
-4.72
-0.06
--0.61
--6.56
--7.93
-2.98
-0.04
--2.02
--0.2
--2.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1269.205
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2333365.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2333365.sdf
deleted file mode 100644
index f1cdee600a0151322a092afbf412a3a9996a6c34..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2333365.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-59604787
-  -OEChem-10062121573D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-   -0.8842   -4.3369    0.2844 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0995   -3.2347   -1.3494 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6876    4.6270   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0061    1.4195    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1285   -4.4832    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0025   -5.2674    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5165    2.2146   -0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5719    0.0440   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2274   -2.2373    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4277    1.9733   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9016    3.6150   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0768    2.3132   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8068    4.3846    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2244    3.6023   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0950    1.2371    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5710   -0.1304    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9305    1.3379   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2028    1.6436   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1038   -1.0535   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5052    3.9161    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5355   -2.7180    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4907    2.9324    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5205   -0.5013    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5861   -2.3473   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0028   -1.7950    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2274    0.6224   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2289   -0.6788   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0388   -4.4051   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8981   -0.7172    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5669    0.9480   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9043   -1.6766    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2135   -1.2482   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6070    2.5822   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4483    0.9334   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8277    3.6683    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0966    4.0443   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4990    3.8887    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1957    5.3706    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7002    0.3507   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7349    4.9205    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4615    3.2087    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0967    0.2095    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1834   -2.0551    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9095    0.0934   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5876   -1.5301   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0831   -0.3089   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4154   -5.3938   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7569   -4.2493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7371   -3.6371   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8757   -1.0539    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9135    1.9627   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6550   -2.7234    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0577   -3.0830    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1832   -1.9192   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 21  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 15  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 32  2  0  0  0  0
-  9 32  1  0  0  0  0
-  9 53  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 39  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 30  2  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-59604787
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-144
-112
-86
-100
-92
-23
-125
-22
-140
-60
-81
-75
-122
-91
-155
-134
-120
-30
-54
-52
-101
-168
-78
-58
-102
-32
-66
-105
-110
-24
-126
-148
-94
-62
-51
-106
-169
-113
-124
-41
-123
-17
-133
-135
-59
-115
-79
-163
-45
-85
-129
-10
-132
-154
-47
-152
-40
-35
-130
-18
-88
-90
-142
-89
-16
-96
-26
-161
-82
-68
-98
-99
-38
-121
-143
-108
-50
-27
-36
-138
-87
-139
-164
-84
-153
-31
-21
-104
-44
-48
-158
-65
-127
-145
-28
-165
-111
-131
-167
-3
-150
-141
-95
-119
-15
-33
-147
-73
-25
-39
-136
-151
-146
-20
-157
-80
-74
-103
-53
-170
-63
-2
-97
-128
-46
-72
-162
-137
-69
-4
-114
-70
-116
-12
-117
-9
-109
-166
-71
-61
-56
-7
-34
-160
-149
-57
-118
-8
-67
-42
-93
-5
-76
-49
-11
-107
-83
-55
-156
-37
-77
-14
-13
-19
-6
-64
-159
-29
-43
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 1.2
-10 0.44
-11 0.3
-12 -0.14
-13 0.28
-14 0.08
-15 0.54
-16 0.09
-17 -0.15
-19 -0.14
-2 -0.19
-20 -0.15
-21 -0.01
-22 -0.15
-23 -0.15
-24 0.19
-25 -0.15
-27 0.14
-28 0.11
-29 -0.15
-3 -0.36
-30 0.16
-31 -0.15
-32 0.41
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.65
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-6 -0.65
-7 -0.66
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 9 donor
-3 8 9 32 cation
-6 12 14 17 18 20 22 rings
-6 16 19 21 23 24 25 rings
-6 8 26 29 30 31 32 rings
-7 3 7 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-038D7F3300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.7827
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.776
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18049441436078079924
-10483366 6 18266722629377025517
-10940486 97 18261683584587592132
-1100329 8 18338236097949391547
-11014199 57 18121786294529226906
-11200772 71 18044688380882082518
-11285246 1 17906408364927978445
-11513181 2 17550375246686131743
-12156800 1 16193617609378218333
-12553582 1 18265064693862967972
-12633257 1 18270975582274215801
-12788726 201 18335413535383358448
-13140716 1 18337684078540032761
-138480 1 16392116588136540898
-14251757 5 18265354879592316782
-14659021 117 18338220635940590656
-14725015 67 18411974737395887663
-14866123 147 18267303136143486617
-15320467 1 18410573951261821822
-15420108 30 17769944472406861673
-15927050 60 17764306146150391813
-16719943 64 18192714436838240690
-17492 89 17906452478210247538
-17627616 140 17902505987248627839
-19311894 1 18409166623707688442
-19319366 153 17749113288067764314
-19611394 137 16533727123395805459
-19930381 70 17905608804998898131
-20028762 73 18342738499343910893
-20764821 26 17977386028009713734
-20775438 99 17334455760669725287
-20775530 9 18195247947455900226
-21133410 171 17474614820084161450
-21857420 4 16466064466396646455
-23559900 14 17979628258272298945
-3027735 51 18268424642446452487
-3383291 50 18337948991737663347
-3882209 13 17764550568718779986
-4616759 239 18131059425875357240
-463206 1 18192152826502853642
-508706 21 18342750585140049294
-5265222 85 18264789670486182204
-5309563 4 17618513519857773270
-9709674 26 17905041804759467429
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.7
-8.8
-7.78
-1.09
-12.58
-2.19
-0
-3.6
-0.62
--3.9
--0.26
--0.88
-0.43
--0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1340.915
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2333445.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2333445.sdf
deleted file mode 100644
index 5aec7dd8926c906ff1e3672c58d6633bdc5d26b5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2333445.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-71568837
-  -OEChem-10062121573D
-
- 41 44  0     1  0  0  0  0  0999 V2000
-   -4.1601    0.5249   -0.6154 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9287    0.5863   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4902    0.5672   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0798    1.6239    0.2072 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0655   -2.4779    0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2107   -3.1869    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2168   -0.0799    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6567    1.2706    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2162   -1.1429    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5469   -1.0040   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1550   -0.3543    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0794    0.6920    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7185    2.3084    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4595    1.9512    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6450    2.0170    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1205   -2.2684   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4971    0.4009    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9695   -0.7522    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3913    1.2738   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2299   -0.1598    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3358   -1.0327    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7577    0.9936   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6906   -0.4596    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1187   -1.2911   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4775   -1.3923    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0422    3.3460    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4720    2.3647    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7918    2.7158    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4114    1.0616    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3328    2.8579    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2221   -2.9755    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1419   -2.5772   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3158   -1.4447    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0675    2.1669   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6923   -1.9316    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4437    1.6768   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2646    0.4753    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9595   -0.9908    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5954   -2.2529   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9044   -0.7675   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1943   -1.4898   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 10  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71568837
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-2
-5
-7
-6
-8
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 1.5
-10 -0.06
-11 -0.15
-13 -0.15
-14 0.36
-15 -0.15
-16 0.14
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.14
-25 0.15
-26 0.15
-3 -0.65
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.69
-5 0.3
-6 -0.71
-7 0.05
-8 0.2
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 24 hydrophobe
-1 3 acceptor
-1 5 donor
-1 6 acceptor
-5 5 6 9 10 16 rings
-6 1 4 7 8 9 10 rings
-6 17 18 19 20 21 22 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-04440DC500000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.3345
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.772
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10087517 78 9367339315369592890
-10165383 225 18188763952290759261
-10291535 26 14548465665744125579
-10411042 1 18194964274089547155
-10616163 171 18411138043470750642
-10622 236 16693846261639662071
-10693767 8 17480564380739541735
-10906281 52 18200607920982029397
-11315181 36 18413390947407217448
-11524674 6 17132111325613013158
-11545043 162 17846779607485887866
-11796584 16 18411418410704452102
-12107183 9 17831856846484044210
-12236239 1 18113900477033469012
-12555020 224 18409438194451864935
-12616971 3 18041293109954804876
-12788726 201 18199459974659936265
-13140716 1 18342460386868228945
-13167823 11 18408885170210231178
-13288520 33 18413108355164009685
-13583140 156 13973966489002084181
-13782708 43 17346881139975431318
-14790565 3 18193839237281441361
-14931854 50 18188477056348071359
-15183329 4 18335986381368989622
-15196674 1 18337109072460274632
-15250474 111 18262227812694076490
-15537594 2 17968098590717910834
-15788980 27 17822010917336290092
-15880784 105 16415183624653656758
-17349148 13 18343861117305311325
-17492 89 18121780805291932299
-17844677 252 18342746255891551000
-17857418 61 18335134289747875378
-1813 80 14908189668395094632
-18681886 176 18410007776393986272
-18927931 339 18343588442573925255
-19489759 90 17560799905244099785
-200 152 18334853939804695704
-20775438 99 16401358580912766471
-21033648 29 16773501210161766514
-21236236 1 18342740714792746017
-21267235 1 18408891754004744963
-21709351 56 17821728351675094676
-221490 88 18118686753621926624
-22393880 68 18187637029500730254
-23402539 116 18413665820480942076
-23466295 7 17824555286270312171
-23557571 272 18059296466092715336
-23559900 14 18340197592133405664
-25122255 55 18130797741759760318
-2916195 48 7853571293187815326
-29717793 49 18343303657031991228
-3004659 81 18187361052224544318
-335352 9 18410290316243109061
-3545911 37 18335419054258032446
-4073 2 18261678160122524546
-4214541 1 18408321107332662094
-5104073 3 18343580759668840952
-531348 171 17532077311615376588
-559249 180 18408038507048418986
-59755656 215 18339925918461975102
-59755656 520 18410013191915379185
-67856867 119 18189052157127924228
-70251023 43 17549527957503995039
-7226269 152 17917149399562251961
-7495541 125 17703785951593818200
-7970288 3 18197776820043085190
-9709674 26 18271811159898447486
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.08
-14.33
-2.54
-1
-19.41
-0.93
-0.14
-4.5
-2.33
--2.86
--0.33
--0.42
--0.19
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1033.407
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2338333.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2338333.sdf
deleted file mode 100644
index f7c1bab6b1e2299b89ba6c475a6119ac3c7beb88..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2338333.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-2132479
-  -OEChem-10052120443D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    0.0081    2.5323   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0024   -1.5446    0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1526    0.2073    1.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8775   -0.5974   -0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2003   -0.9845   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1976   -0.9912   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2611    0.5132   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2668    0.5062   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0049    1.3073   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0065   -3.0052    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4133    1.1762   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4232    1.1630   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7011    0.5569    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7077    0.5367    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4469    0.3287   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7289    1.0776    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6934   -0.2765   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9609    0.4336    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3687   -0.3788    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0887   -1.1956   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1705   -0.6400    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1524   -0.7252    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0748   -1.4483    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2302   -1.2510   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2474   -1.2776   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0220   -1.4704    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8685   -3.4272    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0060   -3.3554   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8873   -3.4197    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4276    2.2569    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4242    2.2415    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0719    0.6137   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5780    1.9820    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2920   -0.4645   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7702    0.8337    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6947   -0.6432    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1860   -2.0959   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1391   -1.1131    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1042   -1.2439    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2132479
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-11
-10
-12
-13
-2
-14
-3
-7
-9
-8
-4
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.27
-11 -0.18
-12 -0.18
-13 0.34
-14 0.34
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.81
-20 0.16
-21 -0.15
-22 -0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-5 0.41
-6 0.41
-7 -0.12
-8 -0.12
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 3 acceptor
-1 4 acceptor
-6 2 5 6 7 8 9 rings
-6 3 13 15 17 19 21 rings
-6 4 14 16 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-002089FF00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.949
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187919630207720576
-10906281 52 18199764677183520460
-11646440 116 18342746229625888369
-11796584 16 16081089281339042257
-11963148 33 18040994068235527835
-12011746 2 18186518804616017131
-12035758 1 18409732897527011746
-12166972 35 18130790070626598144
-12236239 1 17703790323548498965
-12596602 18 17203611479892380379
-12916748 109 18411983550906305288
-13140716 1 18194123138275786297
-13533116 47 17775569711327962658
-13862211 1 18409165506498330070
-1420 363 18335423465089270609
-14251764 18 18202280308569816224
-14787075 74 17988923392176430761
-14849402 71 17346031315512208328
-15048467 5 14045742620821674520
-15849732 13 17531248374801629006
-18222031 100 17603308150403660660
-19141452 34 18130504223277857654
-19489759 90 16660361468148486733
-200 152 18343300371366302077
-20028762 73 18272369819211799551
-21033648 29 18338216224439991544
-21150785 3 16877670075748707854
-21267235 1 18410580578021254684
-21279426 13 18266176119792904798
-21682296 61 18268155266430005710
-21781051 124 18042146356320800354
-22224240 67 18413389856622706923
-22956985 138 17316469610028878122
-23402539 116 18272928310777696469
-23536379 177 16272211877078397774
-23559900 14 18342454898617241168
-23569914 152 16973342688459703583
-23569943 247 17914627051026784350
-23845131 108 17334789577965369248
-283562 15 18339079272363935440
-29717793 49 14273453652931145968
-3178227 256 18335713770977639249
-34797466 226 15502670285846812134
-465052 167 17676214584307573568
-474229 33 18408603669163146827
-5104073 3 18267584598419925304
-542803 24 15482670182401757900
-59755656 215 18334013861276524534
-6138700 20 18335983077990538806
-9996256 80 18131630101588596255
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.94
-15.39
-1.9
-0.99
-0.39
-0.7
--0.11
-1.38
--1.8
-0.67
-0
--0.77
-0.01
-0.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-933.675
-
-> <PUBCHEM_SHAPE_VOLUME>
-234.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2338335.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2338335.sdf
deleted file mode 100644
index e82446935c78f4083bebee617ca42aa98a98a1f6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2338335.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-71720141
-  -OEChem-10062121573D
-
- 41 43  0     1  0  0  0  0  0999 V2000
-   -0.1064   -2.0221    1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1074    1.7724   -0.1936 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.3964    0.7814    0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1354   -0.9923   -1.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2914   -0.2005    0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1272    1.3223    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2839    1.2054    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5422   -0.6616    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0519   -0.9362    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2561   -0.2945    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1800    3.2341   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7891   -0.4132    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3086   -1.0803    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2463   -1.3952   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6650   -0.6181   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4010   -1.1339   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5161    0.9995   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3773    0.1529    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0540    0.0838   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6546    0.5664    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3806   -0.5717   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1731    0.2016   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3744   -0.4667   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9807    1.8130   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1288    1.6258    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1708    1.5672   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3510    1.5767    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6258   -0.1562    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5013   -1.7320    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6722    3.6586   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0819    3.5726   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1886    3.6542    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1998   -2.1627    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7286   -2.3413   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7910   -1.8776   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9874    1.9641   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9733    0.4301    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9555    0.3091   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2456    1.1706    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7387   -0.8829   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1665    0.5123   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71720141
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-91
-97
-66
-116
-55
-89
-24
-34
-44
-42
-121
-108
-15
-36
-98
-16
-96
-88
-8
-102
-105
-51
-60
-72
-119
-112
-122
-101
-14
-9
-59
-70
-56
-22
-26
-74
-95
-7
-54
-114
-120
-117
-106
-48
-100
-93
-5
-94
-71
-4
-57
-49
-47
-30
-111
-90
-32
-109
-37
-85
-63
-39
-46
-110
-43
-113
-31
-19
-11
-38
-45
-65
-28
-76
-12
-33
-64
-79
-115
-61
-3
-82
-21
-17
-84
-29
-86
-23
-73
-62
-69
-104
-40
-80
-20
-118
-77
-58
-6
-103
-99
-75
-27
-107
-2
-25
-68
-13
-81
-92
-53
-52
-10
-35
-50
-67
-87
-83
-41
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 -0.12
-11 0.27
-12 0.17
-13 -0.18
-14 -0.15
-15 0.34
-16 -0.15
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.81
-20 -0.15
-21 0.16
-22 -0.15
-3 -0.62
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-5 0.06
-6 0.27
-7 0.41
-8 0.14
-9 0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 3 acceptor
-1 4 acceptor
-6 2 5 6 7 9 10 rings
-6 3 12 14 16 17 19 rings
-6 4 15 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-04465CCD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.0777
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18262817201732325000
-11796584 16 16415482640693737543
-12011746 2 18410858767727726984
-12236239 1 14548742798572293762
-12516196 113 18131348617832066424
-12633257 1 13038898980413233679
-12670543 26 18335702710856849782
-12788726 201 18188769440198692760
-13167372 99 15068613864636570110
-13288520 33 16988844982193961483
-13533116 47 14979963549725550982
-13540713 4 17899699256585941833
-13914758 101 16515675599425944480
-14347332 77 18195810661735220502
-14528608 73 18342174475174113098
-15048467 5 16877661262022310895
-15183329 4 17967248702367870997
-15295992 7 11098156468849385742
-15348495 7 11963685429443834342
-167882 2 18046631371719723932
-17844677 252 15913331298989111058
-17913733 40 10953736643497699517
-18222031 100 18272931626687354920
-18608769 82 17677059048884623795
-18681886 176 18130211766449468635
-18769570 83 15502371214452257357
-200 152 17847059986971585747
-20281389 69 14923943453211383703
-20567600 75 16200435740974669421
-21029758 11 18410013247154108616
-21150785 3 18201717387853101447
-21267235 1 18341050809467909371
-21285901 2 18342742867030252124
-21637258 2 16343699898560957838
-21641784 216 17749398001017397276
-22393880 68 18337095861478631639
-23402539 116 18411417315081369386
-23559900 14 17560788975079599163
-24771293 8 18342452686361496200
-25147074 1 18044372721532603890
-2767999 5 17530681013283902070
-2838139 119 15357693115030602903
-2916195 48 12540700344160772135
-3009799 131 18335135401569586845
-34797466 226 17346596408527104809
-34934 24 18334290968039315490
-3759504 43 16805611403331662827
-4340502 62 14996285799180412160
-465052 167 13542463189541729526
-7237137 82 18115020806141649013
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-431.94
-15.18
-1.95
-1.23
-0.29
-1.41
--0.2
--2.04
--6.5
--0.52
--0.04
-0.26
--0.41
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-924.031
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL234085.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL234085.sdf
deleted file mode 100644
index 17dc26979e0d2bfbf03d4659d740bee137a6b1e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL234085.sdf
+++ /dev/null
@@ -1,538 +0,0 @@
-9818231
-  -OEChem-10052120443D
-
- 43 45  0     1  0  0  0  0  0999 V2000
-   -4.0416   -1.2821   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5779    0.4004   -0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8199   -1.1042   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6841    0.5494   -1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3136    0.1274    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0117    1.2623   -1.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2409   -0.6601   -0.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3745   -0.4933    0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0340    0.8581    1.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.3244    1.5819    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3905   -0.3129   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3043    1.7138    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8849    0.6811    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8832   -0.3262   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8397   -0.1732   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8888   -2.5630   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1586   -0.4340    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0118    0.6357    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1509    0.3793   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7600   -1.1958    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7439    1.2776   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0874   -0.8293    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2476   -0.0929   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8151   -1.1526    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4627    1.5388    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0871    2.5788    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8059    1.0244    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9766    0.2752   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6688   -1.2859   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2131    2.2067    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8778    2.3437   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8940    0.3735    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9805    1.6292    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4714   -0.0529    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4964   -2.8965   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1087   -2.9987   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3179   -2.9643    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8993    0.8123    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0362    1.5963   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2883   -1.9301    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2009    0.5775   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5463    1.9670   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8894   -1.1629    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 23  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9818231
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-132
-196
-34
-197
-164
-185
-234
-27
-242
-221
-75
-285
-108
-260
-179
-88
-2
-37
-97
-101
-63
-129
-83
-137
-139
-182
-226
-282
-227
-254
-166
-263
-217
-186
-163
-78
-181
-96
-47
-278
-212
-287
-44
-162
-89
-20
-228
-154
-237
-249
-131
-213
-152
-255
-104
-265
-156
-51
-130
-210
-157
-208
-49
-102
-165
-230
-284
-10
-90
-270
-73
-141
-125
-86
-23
-243
-72
-40
-248
-256
-203
-160
-59
-61
-214
-126
-276
-13
-283
-84
-39
-136
-76
-211
-67
-41
-22
-52
-229
-219
-224
-24
-145
-107
-79
-281
-279
-188
-30
-99
-117
-36
-87
-271
-12
-65
-103
-118
-200
-167
-178
-35
-173
-62
-233
-60
-14
-274
-266
-58
-261
-206
-29
-231
-43
-239
-142
-245
-8
-161
-120
-111
-193
-180
-110
-257
-116
-9
-191
-172
-235
-268
-100
-153
-91
-55
-241
-148
-280
-16
-170
-69
-275
-159
-32
-50
-25
-218
-247
-46
-6
-277
-205
-15
-251
-105
-140
-45
-262
-177
-133
-106
-158
-187
-207
-244
-82
-127
-54
-138
-19
-192
-68
-252
-64
-7
-171
-124
-5
-128
-77
-33
-98
-119
-113
-174
-272
-81
-3
-123
-42
-85
-143
-215
-286
-57
-238
-56
-183
-115
-194
-53
-122
-199
-195
-93
-147
-11
-250
-240
-31
-202
-146
-4
-184
-28
-48
-168
-189
-155
-209
-259
-223
-134
-175
-190
-80
-38
-232
-94
-71
-121
-236
-26
-258
-253
-273
-18
-70
-135
-204
-112
-216
-149
-151
-198
-17
-109
-21
-176
-66
-264
-225
-74
-92
-222
-114
-267
-220
-269
-150
-169
-144
-246
-95
-201
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-11 0.3
-12 0.3
-14 0.41
-15 0.57
-16 0.37
-18 0.26
-19 0.11
-2 -0.66
-20 -0.15
-21 0.47
-22 -0.3
-23 0.36
-3 -0.84
-4 -0.62
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-5 0.03
-6 -0.57
-7 -0.56
-8 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 5 cation
-1 5 donor
-1 7 acceptor
-3 3 4 14 cation
-3 4 6 21 cation
-5 5 17 19 20 22 rings
-6 2 8 9 10 11 12 rings
-6 4 6 14 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0095D07700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.1624
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.9
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18334854996303860215
-11578080 2 18050846912490980672
-12166972 35 18409167680358599168
-12236239 1 18335138665739301137
-12516196 113 15841550786782855017
-12592029 89 17822008670978944826
-128620 24 17703791392483737172
-13134695 92 17385447605325221444
-13167372 99 17967813795942814661
-13464513 79 17131826577696700609
-13533116 47 18187081728725950866
-13583140 156 16950861287580878288
-14251739 40 18187926115212509978
-14294032 229 18053677884250149601
-14386348 63 16559033783293426261
-14573314 32 14404911254304889483
-14863182 85 18202284663108258574
-15527383 91 16702296876039029425
-17349148 13 18334861584751589154
-17492 89 17913209758662479766
-1813 80 17346324803775968393
-192875 21 18187089442418928300
-19319366 153 18411412895919588623
-19377110 9 18339935818355934649
-200 152 18040434377997694073
-20157964 124 17458349658067378932
-20567600 75 13973694893088581473
-20691752 17 18196907037313748633
-21033650 10 17984450497212483516
-21521721 280 18201724010919441113
-22149856 69 18129680629677882171
-23402539 116 17989197157628686350
-23536379 177 17894347761795148773
-23557571 272 16988851535929212896
-23559900 14 17561092380317546214
-314173 85 17060627706983445601
-34797466 226 16917353666155617525
-351380 180 16877663461040382772
-4325135 7 18407759227285092039
-4340502 62 18408042901238065995
-439807 62 18042690675682018283
-495365 180 16515685576418864464
-5486654 2 18202282519613323502
-59755656 215 18060146397070980550
-621550 34 15339117910199159944
-7495541 125 18339361967580252369
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-437.57
-12.85
-1.64
-1.59
-15.55
-0.13
--0.34
-2.07
--0.79
-0.52
-0.5
--2.19
--0.48
--0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-932.761
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2347053.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2347053.sdf
deleted file mode 100644
index 1be81f0b7318cfe5958b47594457d7cfa90aea78..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2347053.sdf
+++ /dev/null
@@ -1,251 +0,0 @@
-5703619
-  -OEChem-10062121573D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    1.0650    1.8442   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7897   -1.7032    2.1765 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -2.8769    0.2834    1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1087    0.6903   -1.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5674    2.1593   -0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0657    3.2907    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1725   -0.8404    1.5101 N   0  3  0  0  0  0  0  0  0  0  0  0
-    1.6213    0.5817    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8044   -0.1895    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6753   -0.0906   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6549    1.5545    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7446    1.0793   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5106    0.7882    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8377    1.1477   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1039   -0.2260   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1565   -0.9167    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9132   -0.7027   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8801    2.9037    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7930   -1.1483    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4063   -1.5453    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7493   -0.5645   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2760   -1.4392    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1254   -2.4017   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0816   -1.8181   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7696   -2.7367   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4464    0.3356    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5725    0.8893   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4949   -1.0059    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5818   -0.6203   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2518    3.6367    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4822    2.1984   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2143    0.1381   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7120   -2.1247    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2413   -1.9376    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6608   -3.1465    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8048   -2.0788   -3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0281   -3.7125   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2  7  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 17  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
-M  CHG  2   2  -1   7   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5703619
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-8
-4
-7
-3
-2
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.57
-10 0.12
-11 -0.05
-12 -0.2
-13 -0.1
-14 0.62
-15 0.05
-16 -0.15
-17 -0.15
-18 0.14
-19 0.13
-2 -0.52
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.52
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.55
-5 0.3
-6 -0.71
-7 0.91
-8 -0.01
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 8 9 10 14 rings
-5 5 6 11 12 18 rings
-6 15 19 21 23 24 25 rings
-6 9 10 16 17 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-005707C300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6761
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 144 16128662920828188950
-11578080 2 18191277529333007188
-11725454 13 13972587650450984395
-12363563 72 18128519643154361750
-12553582 1 18341334508156420247
-12633257 1 17060341850586315634
-12714826 92 18202003213689874120
-12788726 201 18338817670221761761
-12969540 37 17105956409267918251
-13224815 77 18412256251317551786
-13583140 156 17130683038971232978
-13911987 19 17028550743438624780
-14844126 61 18269819957040915330
-15475509 8 15864341507181207079
-15484559 13 13924383695047927452
-1813 80 18128254686932867239
-20775530 9 17901379322827758538
-21452121 199 18197199559136534556
-21731516 1 18198623426741697933
-23559900 14 17774438249601664508
-23598288 3 18336276664754042157
-23728640 28 18270106903995565875
-238 59 15936964262420707278
-3027735 51 17986933207685324239
-46194498 28 15357990022215210702
-463206 1 18193538189643183047
-484985 159 18268974441173681831
-497634 4 17168440284842437258
-58260988 114 17459491977676302113
-602551 16 17917710202158378390
-7970288 3 18337392742013351914
-90316 7 18201723985186807061
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-476.96
-8.81
-3
-2.08
-9.78
-1.01
-0.11
--5.73
-2.23
--3.31
--0.44
--0.71
--0.77
--1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1080.45
-
-> <PUBCHEM_SHAPE_VOLUME>
-250.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL2348417.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL2348417.sdf
deleted file mode 100644
index af7e892b09e3b1b0fc8ebd02d9a72c07b3fb1b42..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL2348417.sdf
+++ /dev/null
@@ -1,500 +0,0 @@
-71583657
-  -OEChem-10062121573D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-   -2.4160   -1.5436    3.4478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0929    0.9035   -2.3818 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9024    0.0820    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1906   -2.9783   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9643   -3.6402    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3031    2.0437   -1.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5700    1.0303    1.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8863    3.6544   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9501   -2.7455   -0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0805    3.2016    0.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3833   -0.3834   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1247    0.8635   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3690   -0.8422   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4485    1.3820    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2064    2.3318   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5832   -0.0866   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4037    1.8981    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2303   -2.2969   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1890    0.7855    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5644   -4.1345   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8509    4.0158    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4150    0.3726   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3735   -0.1444    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6216    1.4725    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5575    0.2996    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4331   -0.3744    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9120   -0.1442   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7469   -0.3873    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9948    1.2294    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0723   -4.4706    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9801   -1.5940   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0284    1.6309   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4578   -1.3734   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4887   -2.0864   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9498    2.0289   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1294   -1.1734   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8939   -0.2243   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5069    0.7657   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0013    0.9953   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9546   -0.6367    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7217    2.8431   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0843    0.4343    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2329   -2.0875   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4145   -4.7703   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7641   -4.2897   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6218    5.0731    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2604   -0.6804    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2149    2.1970   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6104    1.7816   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8570   -4.3002    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7538   -5.5161    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2345   -2.1789    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7994    2.2164    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8505   -1.7669   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1324   -3.0369   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5455    2.9308   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6793   -3.8806    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 27  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 30  1  0  0  0  0
-  5 57  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 18  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 17  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 16 40  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 33  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-71583657
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-105
-85
-68
-186
-71
-63
-166
-157
-131
-134
-122
-177
-116
-137
-117
-119
-191
-72
-81
-162
-164
-178
-149
-125
-113
-60
-4
-139
-130
-86
-182
-184
-124
-142
-47
-169
-49
-34
-161
-40
-102
-145
-50
-167
-163
-75
-173
-190
-174
-103
-187
-126
-74
-128
-129
-183
-192
-155
-45
-97
-156
-148
-108
-179
-73
-43
-158
-160
-101
-171
-115
-87
-23
-66
-147
-123
-141
-185
-92
-180
-56
-20
-6
-80
-150
-146
-82
-133
-65
-118
-51
-170
-61
-93
-132
-109
-165
-95
-121
-70
-88
-152
-107
-15
-127
-79
-78
-54
-83
-11
-76
-94
-175
-98
-5
-189
-151
-42
-176
-96
-25
-67
-52
-59
-9
-135
-27
-120
-114
-154
-89
-77
-62
-136
-90
-44
-172
-48
-53
-18
-28
-38
-111
-181
-2
-14
-37
-10
-33
-100
-19
-13
-69
-143
-140
-91
-106
-31
-26
-29
-159
-138
-12
-32
-22
-8
-188
-17
-55
-41
-35
-112
-57
-7
-39
-153
-24
-99
-168
-3
-84
-16
-36
-21
-110
-46
-104
-58
-30
-64
-144
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.62
-11 0.14
-12 0.37
-13 -0.12
-14 0.03
-15 0.41
-16 -0.18
-17 0.41
-18 0.62
-19 0.1
-2 -0.08
-20 0.3
-21 0.47
-23 -0.15
-24 -0.15
-25 0.08
-26 0.08
-27 0.04
-28 0.18
-29 -0.15
-3 -0.17
-30 0.28
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.11
-4 -0.57
-40 0.15
-41 0.4
-42 0.4
-43 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.68
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-6 -0.87
-7 -0.6
-8 -0.62
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 9 donor
-3 7 10 17 cation
-3 8 10 21 cation
-5 2 22 27 32 35 rings
-6 19 23 24 25 28 29 rings
-6 22 26 27 31 33 34 rings
-6 8 10 14 15 17 21 rings
-7 6 11 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-30
-
-> <PUBCHEM_CONFORMER_ID>
-044447A900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.2919
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.346
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-105312 117 16950280749947519483
-10556698 54 17608068894355646885
-10622 236 18058172721916557498
-10721379 63 17969488330175518819
-11093857 51 17704064079989951422
-11135609 201 11531065017669700868
-12422481 6 11603079713500663158
-12975358 362 13625475059736627351
-13383661 66 17263842985019871539
-1361 2 18338797939374119196
-13782708 43 12679194777514818756
-14747281 78 17677050123578111363
-14931854 50 18271818916957700006
-15001296 14 17059193995023063719
-15183329 4 18341891879580443845
-15250474 111 18131354064024586415
-15274700 21 18118697736751153843
-15297060 5 15213022648334869328
-15324884 4 17756728677490408880
-15328829 1 17345494629858327771
-15351334 14 18040149601098578695
-15530120 55 18055343889352946429
-15721738 15 18410570708197536329
-15950262 2 15721108178758868004
-17138139 8 17559953397508231822
-18470217 77 13542192632688923723
-19315092 285 17488737866738057906
-19377110 9 11386375833443656041
-21133410 171 17248337220762204946
-21223535 225 17895182290947324805
-21585480 29 9870878304941348245
-23559900 14 18343015610106614273
-23569914 152 17904464226427154309
-312425 54 10591500433398311765
-38570 142 18113897123097144857
-3882209 13 17755571652024325842
-4015057 19 18410020909475621521
-4066623 53 17604985919501573556
-4098825 35 18411140260417193111
-42767 28 18201721785995052079
-463206 1 18341624684990385842
-59682541 52 18411976953699720061
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-683.49
-17.45
-4.77
-2.48
-15.06
-2.55
-1.26
--4.03
--14.33
--7.6
--0.31
-2.72
-0.69
-0.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1478.021
-
-> <PUBCHEM_SHAPE_VOLUME>
-376
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL235157.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL235157.sdf
deleted file mode 100644
index 951ed63155dc5045ff1df2d6fec57f7bc72e2fd1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL235157.sdf
+++ /dev/null
@@ -1,265 +0,0 @@
-17754396
-  -OEChem-10062121573D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    3.5575    2.4314    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2481    0.2801   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0390   -1.4961    0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6030   -2.6786   -0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3454   -3.7260    0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8912    2.8759   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3481   -0.6036   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4842    0.3205   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0891   -0.3193   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6882   -1.9680   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7901   -0.1959    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9957   -1.4045   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8924    0.6535    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0092   -2.3504    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4156    1.7057   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6841    0.9581    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2954   -2.9385   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7752    2.0178   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5332    2.5436   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3667   -1.1764   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0634    1.1697    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9075    0.0991   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2525    0.0917    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6135    3.4778    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0404    0.2324    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4926    2.1720   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0287    1.7690    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0962   -4.0045   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4095    3.5996   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0421   -2.0198   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6602    0.5623    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9323    0.2716   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2677   -0.9861    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8663   -4.3727   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3260   -3.9224    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7787    3.8594   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8198    2.5147    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1807    4.4126    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0970    3.3595    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9206    3.5853   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0850    0.3941    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9532   -0.7478    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7380    1.0202    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 34  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 18  2  0  0  0  0
- 13 23  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 22  2  0  0  0  0
- 23 31  1  0  0  0  0
- 23 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17754396
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.36
-11 0.31
-12 0.31
-13 -0.14
-14 0.41
-15 -0.15
-16 -0.15
-17 0.16
-18 0.1
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.08
-22 0.08
-23 0.14
-24 0.28
-25 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-34 0.4
-35 0.4
-36 0.4
-37 0.4
-4 -0.62
-5 -0.9
-6 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-6 3 7 8 10 11 14 rings
-6 4 7 9 10 12 17 rings
-6 8 11 13 15 18 19 rings
-6 9 12 16 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-010EE91C00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-140.5765
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.983
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268411573773471178
-10411042 1 17833552675530137155
-10608611 8 18411701023430355556
-10616163 171 18410294756506290678
-10670039 82 17829901176334855980
-10675989 125 17255391627188831421
-10967382 1 18266460901625453127
-1100329 8 18411418431815421760
-11370993 70 18410853239688196005
-11578080 2 16915643998657306034
-12107183 9 18190168002552925930
-12173636 292 18266738158975876015
-12390115 104 18198358281341676257
-12403260 363 18338788043948570390
-12633257 1 18408598171826528184
-12925494 130 18051132489436558209
-13140716 1 18265335186412773290
-13402501 40 18410293571132357188
-138480 1 17401205569424627855
-14466204 15 18410004421702878872
-14787075 74 18201435913615018237
-14790565 3 18338243652211848509
-15042514 8 18263649640010581723
-15196674 1 18337955567459200247
-1601671 61 18410011005898351156
-19591789 44 18339643472215792377
-20510252 161 18125726935196133555
-21065198 57 18338517542629001706
-21279426 13 18268434525656954294
-21421861 104 17678165007036641626
-23227448 37 18413107281601501599
-23558518 356 18116433841638460928
-23559900 14 18271810095284764534
-238 59 17758078572525414005
-335352 9 18411138030812124292
-350125 39 18338239366018590164
-3680242 22 18264208019986386016
-392239 28 18410304622668259579
-474 4 18341049610254330945
-5104073 3 18190468151735852587
-5265222 85 18195539297559333316
-59755656 215 18340210687683636254
-7097593 13 17969762117430333970
-7808743 9 18408885152856158864
-9709674 26 18341618117805912190
-9981440 41 18335139769704815043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-10.29
-3.94
-0.68
-4.07
-0.4
--0.02
--5.28
--1.32
--1.49
--0.07
-0.15
--0.04
-0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1088.301
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL235345.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL235345.sdf
deleted file mode 100644
index ac801b7342a04fb8c06aa33a86a740f6eb1c843e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL235345.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-135611170
-  -OEChem-10062121573D
-
- 44 48  0     1  0  0  0  0  0999 V2000
-    0.5612    0.2506    0.2270 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0072   -3.5119   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0874    0.6490    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2413   -1.5411   -0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9137    1.3780    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4878    0.9239   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4074    0.0554   -0.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8775   -0.2095   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9098    0.8230   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2828    1.4753    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8493    0.0780   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1119   -0.1882    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5956    1.3825    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1619   -0.0150   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5350    0.6373    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0760   -1.3910    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0851   -2.2980   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3530   -1.8214    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5336   -0.9933    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1922   -0.4556   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3331    0.3460   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0112   -0.7333    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8234    0.6143    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1455    0.0637    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0152    0.9000   -1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1389    1.6874   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5432    1.8939   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1856    1.9210   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7252   -0.6221    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4153   -1.1364   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2251    0.0543   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5580    2.0583    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5909   -0.4248   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8862    1.8905    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8948   -0.5916   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5573    0.5657    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1372   -1.9995   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5640   -2.8852    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8223   -0.6570   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5143   -1.1422    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4995    0.2526    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6745    0.7209   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6783    2.1236   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4148    2.5008    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 33  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135611170
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-10
-12
-14
-7
-9
-11
-15
-2
-3
-13
-5
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.24
-10 -0.15
-11 -0.15
-12 0.65
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.12
-17 0.62
-18 -0.18
-19 0.03
-2 -0.57
-20 -0.15
-22 -0.15
-23 0.31
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.16
-28 0.1
-29 0.1
-3 -0.66
-30 0.1
-31 0.1
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.49
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.62
-6 -0.07
-7 0.11
-8 -0.2
-9 -0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 4 donor
-1 5 acceptor
-5 1 4 12 16 17 rings
-6 19 20 21 22 23 24 rings
-6 5 21 23 25 26 27 rings
-6 9 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0815432200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.9986
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.554
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17603588530158052435
-10162869 55 17313384578195972311
-10906281 52 18411987948905713859
-10917259 69 8934463800150930295
-11103572 95 13551734203263552657
-11315181 36 18413669107528856009
-11638347 137 15791726382894695272
-125118 31 17895751799225902173
-12539765 74 18059582355905488447
-12592606 108 10015576208325134149
-13177829 20 16732703856956489473
-13914758 101 8574714607489707807
-14216079 64 9367351431224246060
-14251764 18 18334011705381900205
-14428016 86 18408324385252487148
-14849402 71 18412545440182860873
-14933364 13 16845850187992958497
-15183329 4 18410573994037428149
-15188451 53 11458422431769051294
-15461852 350 15554152707355119509
-15685185 35 18338802346142751804
-16126227 98 18412265051864069631
-16992610 120 18341342162542185070
-16994733 274 18337390444653676745
-1768 4 18334862739976881681
-20105231 36 16845574236576624447
-20157964 124 17967530152023170626
-20567600 234 16225771813235952726
-21049683 271 18410854387273399137
-21130935 74 16226322604485086713
-21304304 249 9151177562816383832
-21315764 119 15769775771106590388
-21521721 280 18411983546532366395
-21781055 127 17988644039668302530
-21895431 317 7853574591924003569
-221357 26 15913330191625994408
-22224240 67 18186520995265940891
-23559900 14 10159108655501974119
-23576562 1 16127786662302456185
-24771293 8 18409168801408529733
-25269216 80 17131259277600831479
-28498 318 11240001144350380401
-3004659 81 12535627176700008726
-3472631 163 18336266842780521436
-34797466 226 18410297982158404430
-3633792 109 14117517658279107458
-397830 11 16443070503746209059
-3986486 107 17274835644807868544
-4073 2 18409170996400971259
-4107672 100 15913326884643847573
-4112364 45 17095815420514578260
-4258327 124 18188219804638243668
-4340502 62 16443064980592482970
-439807 62 12679468586169746820
-445580 126 18261106379531641456
-445580 37 16702026349102845889
-45377200 153 15840973590956099287
-474113 269 9223240619641099633
-504579 68 15698004037032681506
-5470011 282 13973681771937209360
-5758199 1 18341895182468037291
-59682541 35 17894636972150495145
-59682541 52 16415206659359746726
-6394761 36 11455891360766369849
-6438161 24 11743839140928403300
-9689198 14 17561084705026423461
-9962374 69 8069736370135239578
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.68
-27.09
-2.08
-1.39
-22.14
-1.39
-0.12
--17.94
-0.94
--1.75
--0.1
--0.94
--0.34
--1.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1182.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL237570.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL237570.sdf
deleted file mode 100644
index 24d4c33d8e93e223ef253cd43e95d35ca876943e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL237570.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-24180608
-  -OEChem-10062121573D
-
- 59 63  0     1  0  0  0  0  0999 V2000
-    7.8323   -1.2975    0.7122 S   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.4346   -2.4946   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5541   -0.8418   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0508   -0.5076   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6404    1.6215    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2959    4.8744   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1085    0.2118   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0738    0.3812    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2808    1.5228   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4095   -0.3819   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4572   -0.0209    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4057   -0.2009    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2790   -0.1298   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6766   -0.7737    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1728   -1.9465   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6691   -1.1361   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5923    2.6581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9408   -1.5407   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9671   -0.3009    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9262   -1.7123   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6107   -0.5184   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1206   -0.7985    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2987   -0.6899    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6912   -0.6018    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7672    0.1616   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2119   -2.1132   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3747    2.9267   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6606    3.4965    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2081   -1.9324    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9482   -1.1783    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2025    4.0372   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5205    4.5813    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5779   -3.0848    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4066   -2.2707    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1979    0.3837    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2462   -2.2149   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0628   -2.2859    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3034   -2.4204    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9109   -1.2792   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3402   -0.2211    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1079   -2.2957   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2438   -0.6069   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6815   -0.9050    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5094   -0.0157    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9808   -0.5482   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3737    1.1819   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5571    0.0806   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4314   -2.7060   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3469    2.3045   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0673    3.3195    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6754   -0.9980    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8316    4.2914   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6113    5.2650    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5524   -3.5773    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0980   -3.3116   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9591   -3.4426    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3212   -2.7893    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6570   -1.2083    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0956   -2.7076    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1 22  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 29  1  0  0  0  0
-  2 34  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 31  2  0  0  0  0
-  6 32  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 39  1  0  0  0  0
- 17 27  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 30  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24180608
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-14
-13
-25
-27
-10
-5
-4
-19
-11
-24
-18
-7
-21
-16
-20
-8
-29
-23
-2
-15
-17
-3
-9
-6
-26
-12
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 0.24
-10 0.05
-11 0.05
-12 -0.15
-13 -0.14
-15 0.26
-16 -0.15
-17 0.05
-19 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.06
-23 -0.15
-24 -0.15
-25 0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.5
-30 -0.15
-31 0.16
-32 0.16
-33 0.19
-34 0.28
-35 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 -0.2
-8 0.13
-9 0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 6 acceptor
-3 4 5 8 cation
-5 4 5 7 8 9 rings
-6 10 12 14 16 18 20 rings
-6 11 13 19 21 22 23 rings
-6 14 18 24 26 29 30 rings
-6 6 17 27 28 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0170F78000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.9832
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.7
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122624951566291058
-102385 1 17978511927921999791
-10290309 65 17702386144306004334
-10411042 1 18410291449782444833
-11062273 23 18269829831492800449
-11331351 85 17989210373960707861
-11377469 6 18040988523821891014
-11421498 54 18260823778656496875
-11456790 92 18334587871756592835
-11991303 11 17825942625094694629
-12107698 1 18409730669214646012
-12166972 35 17821446885288273348
-12516196 113 18410292553625846339
-12539745 222 17988648454155503040
-12633046 712 17898855918404484847
-12741549 16 17894620492287459173
-12760667 363 18334012795781406098
-12788726 201 18334569114431793347
-13383668 254 15338536290096815250
-13540713 4 17843693153697847214
-13631057 29 18333730191592248112
-13673619 4 18202280316806472728
-13782708 43 18059568045913311838
-14068700 675 18334016103011979012
-14118638 360 18187370926913715828
-14294032 229 18193283996414683685
-14347332 77 18410576159053801628
-14400156 188 18188775092982692811
-14955137 171 18267307706526805091
-15021287 119 18200311160717859495
-15183329 4 15285629989370001178
-15276724 80 18340766031297656836
-15347591 1 18267022753322897434
-15420108 30 17053569039601614176
-16087824 20 18267581318136620813
-16090146 7 17168438082025544002
-16114785 44 14692006878126750985
-1813 80 18341901839261268421
-19301679 30 18411139091189771171
-21057603 238 17842013096131712326
-21267235 1 18409729586028461986
-2132832 1 18187086161449211900
-21424621 283 8214156165222831511
-21639891 77 18200585904642600008
-21641784 216 18113915852399867308
-21792961 116 18260256431073406071
-22182313 1 17844813590316540476
-23845131 108 17552086099970561801
-24771293 8 17771331248036354720
-249057 25 17749402434319886540
-2747138 104 18408038537862244618
-283562 15 18334575698532196915
-3004659 81 17603862330139338898
-3552219 110 18187373146531249204
-4258327 124 11095588035747043434
-4340502 62 15410903971809085030
-4409770 3 18339634522074004293
-4516262 110 8429781391527587055
-469060 322 18337967700494281977
-504843 32 17902222322182020613
-5080951 261 17987223461232003524
-513202 73 18338519642409352931
-5219985 9 18409733997344769485
-57527293 21 17417235667705545132
-5969126 39 18410289203097700837
-6698420 124 17481717351281626656
-9663363 56 18336818775293891786
-9896288 288 18197499528131353529
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-676.87
-20.18
-4.62
-1.49
-13.6
-7.75
--0.25
--24.58
-4.76
--5.88
-0.27
-0.19
--0.03
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1493.938
-
-> <PUBCHEM_SHAPE_VOLUME>
-369
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL242237.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL242237.sdf
deleted file mode 100644
index 49333949e67c68089aa96282cb2ed4816cbc7018..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL242237.sdf
+++ /dev/null
@@ -1,633 +0,0 @@
-16058637
-  -OEChem-10062121573D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    1.5407   -3.0213    1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9559    0.2952    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8362    1.2944   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8608    1.4830    0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5304    1.3675   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6745    3.4881   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4181   -0.3455    2.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0506   -0.0570   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0325   -0.8157    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6721    2.0071   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2648   -0.6307   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1141    0.1204    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2288   -2.1483   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6277    2.1456    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4611   -1.9631   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4431   -2.7219   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7175    3.4056   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1904   -0.7873    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3019   -0.3913   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8699   -0.2456    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4455   -2.1586    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4790    4.0885   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5570   -1.7626   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6287   -2.6463    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6362    1.7447    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5035   -0.0584   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9910   -2.7503    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6662    2.0930    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8514   -2.4090   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5963   -3.7592   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6522    3.9367   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2842   -0.4510    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0359    0.2840   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5105    5.1700   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4782   -2.1423   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8394   -3.7124    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5360   -0.7901    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9631    0.0284    3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8784   -3.9290    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 22  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 20  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 27  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 33  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16058637
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-351
-385
-319
-382
-340
-368
-112
-315
-97
-383
-3
-277
-8
-46
-137
-153
-202
-375
-36
-358
-79
-370
-154
-254
-146
-318
-109
-347
-268
-60
-337
-203
-175
-341
-171
-373
-377
-259
-345
-253
-286
-270
-59
-28
-181
-115
-256
-342
-316
-118
-208
-272
-301
-152
-26
-119
-48
-371
-321
-139
-304
-376
-22
-77
-284
-380
-110
-280
-50
-303
-299
-247
-372
-183
-291
-51
-164
-295
-214
-388
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-163
-2
-34
-242
-329
-120
-330
-180
-131
-147
-85
-127
-10
-349
-13
-218
-204
-328
-310
-162
-31
-38
-200
-87
-290
-354
-271
-52
-145
-217
-76
-251
-362
-172
-125
-157
-298
-124
-250
-192
-33
-66
-194
-365
-39
-21
-335
-107
-324
-44
-266
-69
-197
-215
-177
-244
-213
-233
-350
-122
-82
-255
-165
-184
-20
-209
-138
-129
-45
-379
-123
-227
-43
-216
-105
-356
-363
-185
-173
-27
-366
-225
-238
-322
-196
-387
-86
-182
-237
-49
-374
-274
-339
-6
-263
-384
-128
-282
-210
-220
-201
-378
-35
-289
-267
-104
-257
-160
-4
-386
-149
-205
-100
-249
-305
-221
-226
-199
-71
-93
-306
-219
-103
-302
-195
-355
-241
-261
-5
-334
-245
-134
-141
-57
-174
-260
-70
-364
-166
-102
-140
-191
-170
-88
-309
-307
-151
-343
-186
-320
-297
-281
-99
-325
-285
-89
-246
-83
-353
-212
-275
-176
-336
-111
-121
-143
-91
-331
-224
-155
-158
-190
-381
-223
-308
-113
-314
-156
-37
-367
-169
-269
-276
-278
-326
-369
-300
-313
-311
-75
-54
-317
-327
-222
-344
-101
-292
-333
-40
-243
-189
-94
-235
-312
-96
-248
-294
-323
-32
-357
-132
-348
-232
-188
-228
-117
-168
-108
-187
-61
-211
-41
-287
-90
-234
-84
-55
-352
-258
-296
-42
-236
-262
-133
-159
-116
-206
-346
-142
-230
-239
-67
-9
-293
-72
-58
-136
-279
-144
-12
-98
-106
-74
-167
-130
-332
-62
-178
-68
-264
-47
-92
-25
-64
-14
-179
-135
-148
-7
-15
-231
-78
-193
-95
-23
-150
-11
-252
-338
-81
-359
-73
-80
-288
-283
-161
-229
-114
-240
-198
-18
-265
-17
-65
-16
-19
-56
-29
-126
-24
-53
-30
-273
-207
-361
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.53
-10 0.41
-11 -0.15
-12 0.1
-13 -0.15
-14 0.72
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.54
-21 0.08
-22 0.16
-23 -0.15
-24 -0.15
-25 0.4
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.37
-39 0.45
-4 -0.6
-5 -0.62
-6 -0.62
-7 -0.8
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 donor
-4 4 5 6 14 cation
-6 12 18 19 21 23 24 rings
-6 5 6 10 14 17 22 rings
-6 8 9 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-175
-
-> <PUBCHEM_CONFORMER_ID>
-00F5090D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.4685
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17977664208814690054
-11578080 2 17701507749951916465
-11725454 13 13757800252677032985
-12107183 9 18341906164815568609
-12156800 1 16240472103194588891
-12539773 59 17845655983611382099
-12553582 1 18410001122672226870
-12596599 1 18059308641897802974
-12633257 1 17560797693552291382
-12788726 201 18044933467840813081
-13533116 47 18125157388953913871
-13583140 156 18261398905601740043
-138480 1 14737321807104498020
-14178342 30 17839726398643083649
-14279260 333 17972318409552537530
-14844126 61 17976797815037409322
-15537594 2 18411149047424467374
-16110190 28 18272371966926724078
-17349148 13 17632291320240934103
-19930381 70 17903915904795128827
-20291156 8 18411694383553399366
-21427221 339 18129400313666672569
-21796203 349 18190205510265081776
-2255824 54 17904758130744307268
-23598288 3 17974278824933543578
-23598291 2 18200313363186431413
-238 59 17613125865457721686
-352729 6 17547281212370509548
-392239 28 18338496630892128528
-56633871 153 18272655610588294967
-6287921 2 17984413315891527306
-7097593 13 18270682107422370933
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.27
-7.99
-4.63
-1.39
-0.81
-3.7
-0.13
--5.24
-1.83
-1.67
--0.64
--1.38
--0.89
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-996.321
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL242753.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL242753.sdf
deleted file mode 100644
index 0166bbba3e918e8ff8970f1e941f0c525480ec6a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL242753.sdf
+++ /dev/null
@@ -1,356 +0,0 @@
-136060555
-  -OEChem-10062121573D
-
- 57 62  0     0  0  0  0  0  0999 V2000
-    6.4046   -1.4129    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9023    3.3587   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6092   -3.9431    0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9003   -3.5222    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4564    0.2591   -1.2622 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6019    3.9814    1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4933   -1.7875    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3322   -0.5787   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7080   -1.2724   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2409   -2.9291    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6286   -2.6693    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8155   -2.2011    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9417   -0.6769   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7399   -3.4786    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9997   -1.3877    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0809   -1.4866   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9809   -2.8687   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9441   -0.0426    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2033   -1.9437   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3942   -0.8924   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2961    0.1904    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0923    0.7463    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3516   -1.1547   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4865    1.0091   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6875    0.9506   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0066    2.0096   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3791    2.3756   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7420    0.4320    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5271    3.1651   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8899    1.2213    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7825    2.5879   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3085    3.2121   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0021    1.7919    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6411    4.1570    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2589    2.8003    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2662    0.1678    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1308   -0.1567   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9850    0.3935   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4160   -4.9236    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6659   -4.5413    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8742   -3.4878    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0328    0.4174    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2737   -2.9849   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0095    1.7790    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2581   -1.6225   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6173    0.6231   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5752    1.4042   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5017    0.2203   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4260    2.8632   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8728   -0.6209    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4381    4.2279   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8619    0.7615    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5262    3.4143   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5659    0.8660    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1263    5.1112    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0252    2.6798    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6809    2.7969   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 31  1  0  0  0  0
-  2 57  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 20  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 34  2  0  0  0  0
-  6 35  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 40  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 43  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 32  2  0  0  0  0
- 26 33  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 52  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136060555
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-5
-6
-10
-7
-4
-3
-9
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 -0.2
-11 0.05
-12 0.23
-13 -0.15
-14 -0.15
-15 0.05
-16 0.09
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.54
-22 -0.15
-23 -0.15
-25 0.44
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 0.08
-32 -0.15
-33 -0.15
-34 0.16
-35 0.16
-38 0.15
-39 0.27
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-49 0.15
-5 -0.73
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.45
-6 -0.62
-7 -0.18
-8 0.32
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 3 4 7 10 12 rings
-5 7 8 9 10 11 rings
-6 15 18 19 21 22 23 rings
-6 24 27 28 29 30 31 rings
-6 6 26 32 33 34 35 rings
-6 9 11 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081C1E8B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.1116
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10055352 69 18410582807905937867
-10209105 3 9655581795166204737
-10280341 67 18410847780859161544
-10533779 1 18411692201536777688
-10816530 90 18412539908211755808
-10838868 160 18410284814126550741
-11007060 377 18337116777252400243
-11135609 127 18342452634879455870
-11135609 187 18411420609601042539
-11297010 23 18200883877284916606
-11409948 8 18261405481713518875
-11411753 3 18266480843993208006
-11578821 258 18340205186021219713
-11828042 226 18272934942872171577
-12013929 29 17981608161625224517
-12522641 68 18201441419220611670
-12539747 164 10087653619648406991
-12539765 74 18201444640477550295
-12925494 130 18339079423310016560
-13782708 43 10953727946383785030
-13947935 32 18262530286065888657
-13947947 74 18343588434253425449
-14394314 77 18408606976436119477
-15131766 46 18411692176288849791
-15198563 99 15195004874466111459
-15320295 198 18057890345646003368
-15347591 1 18409450292927689323
-15455200 26 18127392661518317016
-15538507 64 18340481296947924552
-15773879 343 18410019827208250941
-15840311 113 18335425616899976766
-16664035 1 17976537218140480082
-16758388 162 18115862997973565218
-16991971 28 10015866478978077245
-16993089 31 10519992547486585025
-16994733 274 18260267464284752554
-17686467 74 18114184168825324931
-17852330 31 17095238129707839642
-17852330 53 14201949057102349357
-19053607 189 18341319081098091370
-19301679 30 7997977881419309346
-19302320 297 17967818288573798812
-19304671 126 18201730518011380334
-20501277 180 18060419122956976185
-20609170 84 17168128028152479772
-20691028 202 18335423499612507164
-21033648 29 18186519908096058363
-21057603 285 15793108542543037580
-21298829 104 18335143094014114069
-21362267 2 18044084672022370757
-21585481 151 8069763900648954964
-21585482 111 18410014382007020172
-23522609 53 17415852289242137915
-23569943 247 9727096246748532676
-23729417 116 17767399450818394167
-24771293 8 18334010622622731415
-25242607 90 8862654669178921821
-25269216 80 17417800786923621119
-255183 451 10592044665726274314
-2748736 6 18266455589716148684
-3525247 18 17911510215009577848
-3711267 37 18201727215208234817
-3918712 181 18413384354527300160
-406291 66 10015587185855185644
-4073 2 18041289777572295859
-4366758 26 18196660601435574385
-4403749 210 18334864939728417307
-44575985 48 16194488711163526040
-4760202 170 18202563982717943096
-5080951 261 16081377388969689115
-5104073 3 18040996306656891058
-5265222 85 18343584079578911543
-54583773 228 18410853271119375199
-57676310 151 17631741465401219096
-5776283 40 18413388752753224473
-59521506 201 18129651037237902512
-636783 25 18268695282329550096
-9831232 110 9511199425759414176
-99344 41 18338234968104409172
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.62
-31.38
-5.64
-0.89
-17.98
-1.55
-0.04
-46.27
-0.15
--4.9
--1
--1.5
-0.41
-2.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1561.706
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL242865.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL242865.sdf
deleted file mode 100644
index 930af25f5e1223d764680cdf3890a15b4284eb46..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL242865.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-23647262
-  -OEChem-10062121573D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-   -5.1398   -2.2697    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9732   -0.4794    2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0054   -2.0329   -0.1549 O   0  5  0  0  0  0  0  0  0  0  0  0
-    4.3951   -3.0720    0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6932    0.7644   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6684    2.5619    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4909    1.6456   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1564    4.0308   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8550   -2.0530    0.3460 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -2.5585   -0.5632   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2417   -1.6108    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4668    1.4055    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8201    1.8674   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7287   -0.8196   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2714    2.7557   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0953   -2.9145   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7483    1.4039   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9764    0.2608    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0491   -0.8868    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5825   -2.1234   -2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3851    3.1243   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5394    0.2580   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7676   -0.8853    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2657   -3.1707   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4959    4.1794   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1160   -1.3763    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5358    0.9303    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1949   -0.0204   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1873    3.4223   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1412    2.2894   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0038    0.2306    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6027   -3.7546    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9380   -2.3229   -2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4542    3.2885   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5326    0.2932   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3568   -1.7559    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1494   -4.1860   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8464    5.2045   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7236   -2.1051    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3  9  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 15  1  0  0  0  0
-  8 15  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 16  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 28  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  CHG  2   3  -1   9   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647262
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-85
-136
-93
-103
-154
-22
-41
-125
-119
-147
-52
-94
-20
-158
-50
-156
-70
-114
-39
-14
-18
-92
-100
-142
-108
-34
-83
-110
-127
-9
-150
-80
-101
-30
-23
-144
-35
-46
-138
-159
-61
-87
-31
-157
-79
-88
-59
-11
-48
-117
-7
-143
-106
-104
-6
-132
-58
-81
-145
-111
-120
-49
-40
-51
-69
-54
-89
-105
-72
-17
-63
-47
-36
-55
-42
-96
-71
-27
-109
-137
-76
-107
-5
-66
-153
-78
-43
-102
-38
-148
-25
-123
-21
-151
-82
-134
-141
-64
-13
-97
-90
-155
-68
-121
-115
-95
-112
-122
-126
-135
-86
-133
-113
-146
-62
-140
-65
-118
-45
-29
-139
-12
-152
-129
-116
-75
-77
-32
-98
-57
-2
-44
-160
-124
-130
-3
-74
-15
-53
-91
-24
-149
-28
-73
-131
-33
-16
-60
-8
-26
-99
-128
-19
-10
-56
-67
-84
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.65
-10 0.1
-11 0.09
-12 0.1
-13 0.41
-14 -0.15
-15 0.72
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.13
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.63
-27 0.4
-28 0.15
-29 0.4
-3 -0.52
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.5
-4 -0.52
-5 -0.6
-6 -0.6
-7 -0.62
-8 -0.62
-9 0.91
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 anion
-1 4 acceptor
-1 5 donor
-1 6 donor
-3 1 2 26 anion
-4 6 7 8 15 cation
-6 10 11 14 16 20 24 rings
-6 12 17 18 19 22 23 rings
-6 7 8 13 15 21 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0168D41E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.3185
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.035
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18054759877238140397
-10616163 171 18267019462607588070
-10928967 22 18340773740421217830
-11014199 57 18268699670925685062
-11578080 2 17702082837509381113
-12107183 9 18269290092080087107
-12403259 327 15769228270181830393
-12422481 6 18057344819894230291
-12553582 1 18266732665670512468
-12633257 1 17203330043433120946
-13533116 47 17548417459544852991
-13726171 33 18056510346689010612
-138480 1 15746411848863995428
-14279260 333 17897443892361877682
-14844126 61 18266446633976165858
-14863182 85 17759800738500499780
-14866123 147 18267021653257622385
-15042514 8 18337676308749444049
-15537594 2 18340215210046646590
-16110190 28 18272092712279358946
-16719943 64 17835231256033016164
-17492 89 18335702715753015490
-17809404 112 17836322224828207926
-19930381 70 17832417970755169379
-20291156 8 18339919445307741988
-20775530 9 18261100898805257774
-23379529 103 18343027645164367574
-23598288 3 18337107873985187549
-23728640 28 18197487437872475733
-3737641 26 18337956804615477340
-44880168 125 17489598831218235190
-463206 1 18119531191764235338
-508706 21 18129662972376225630
-513202 73 18337401426336413067
-5309563 4 18194682806943154966
-56633871 153 18271811263088925991
-6422251 121 18114179744049681667
-7097593 13 17911523417574228421
-7970288 3 18336548334025342066
-86090 222 16735799132761046443
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-486.69
-10.31
-5.18
-1.34
-9.01
-3.55
--0.09
--10.05
-2.86
--1.4
--0.71
--1.52
--1.05
--0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1062.823
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL243088.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL243088.sdf
deleted file mode 100644
index d06fe1fd15f7ad4d41f6474d5248c219bdac6840..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL243088.sdf
+++ /dev/null
@@ -1,349 +0,0 @@
-23647251
-  -OEChem-10062121573D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-    1.9427   -3.2602    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1847   -0.5600   -1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4729    0.8000   -2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8295    1.2590    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8845    1.4426    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5416    1.3274    0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6850    3.4229    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1632   -0.0792    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1711   -0.7442   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6273    1.9842    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2306    0.1005   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4693   -0.7356    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6424    2.0966    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4849   -2.0656    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7830   -2.0571    1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7197    3.3402    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7907   -2.7220    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4058   -0.9269    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3968   -0.2022   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7477   -2.2571    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7386   -1.5322   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4810    4.0154    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9147   -0.0867   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9140   -2.5597   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5642    1.7695   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6918   -0.2355    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6625    2.0935   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2550   -2.6165   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2440   -2.5675    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6647    3.8552    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0328   -3.7518    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5195   -0.7251    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0472    0.5891   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6464   -1.7681   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5091    5.0839    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1854   -3.5939   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1787   -2.8724    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6780   -0.1131   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 26  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647251
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-56
-72
-29
-24
-25
-98
-14
-21
-66
-43
-84
-81
-96
-16
-54
-57
-11
-31
-26
-103
-102
-38
-101
-23
-18
-95
-64
-15
-89
-100
-58
-2
-92
-91
-85
-20
-104
-62
-19
-88
-44
-13
-40
-10
-7
-79
-55
-53
-34
-51
-90
-28
-49
-99
-82
-87
-36
-3
-59
-42
-78
-105
-48
-70
-94
-80
-47
-41
-37
-4
-46
-93
-61
-52
-50
-71
-86
-68
-67
-97
-6
-73
-30
-35
-76
-83
-74
-39
-65
-5
-27
-22
-60
-32
-69
-17
-33
-77
-63
-75
-8
-9
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.53
-10 0.41
-11 0.1
-12 -0.15
-13 0.72
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.08
-21 -0.15
-22 0.16
-23 0.63
-24 -0.15
-25 0.4
-26 0.15
-27 0.4
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-38 0.5
-4 -0.6
-5 -0.6
-6 -0.62
-7 -0.62
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 23 anion
-4 5 6 7 13 cation
-6 11 18 19 20 21 24 rings
-6 6 7 10 13 16 22 rings
-6 8 9 12 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-77
-
-> <PUBCHEM_CONFORMER_ID>
-0168D41300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.0297
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.803
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18052268301905438134
-12363563 72 18343589525116673972
-12553582 1 18338242569979576538
-12788726 201 18122340181658061483
-13402501 40 18189619530100776722
-13533116 47 18127695036062780067
-138480 1 14806296374854149952
-13911987 19 17905060496774716492
-14251757 17 18260535715510767589
-14659021 117 18049996689497495258
-14790565 3 17690571788042822665
-14866123 147 18053108324351725625
-14931854 50 18189613856422800287
-14932701 244 13915173549196563978
-15635459 17 18264210398881497930
-17357779 13 18411984646075408502
-19930381 70 18123192561020924819
-20645477 70 18194958767329186705
-20775438 99 17838300293898341607
-21315764 21 16663166179997092271
-221357 26 18336817633449523149
-23559900 14 18264483052016864608
-238 59 17833808831468019903
-3493558 16 12649653735240508399
-3729539 64 18188765034137149039
-4280585 95 18334007264675769064
-46194498 28 17677899130858683061
-463206 1 18340483469124631663
-5309563 4 18341061803519038006
-6443956 14 18337961197908254192
-6669772 16 17551529060224605020
-7399639 24 17471851880400875889
-9709674 26 18192145112942017595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.38
-8.79
-4.59
-1.34
-1.1
-3.16
--0.22
--6.35
--4.46
-1.64
-1.41
--1.38
--0.43
-1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-997.09
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL243298.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL243298.sdf
deleted file mode 100644
index 41738b5042e38f0fd6e77082b81f8efbff7869c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL243298.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-23647255
-  -OEChem-10062121573D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    1.8808   -3.0379    1.4529 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1870   -0.7076    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4735    0.5703    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8251    1.2657   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8888    1.4266    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5460    1.3223   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6937    3.4392   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1597   -0.0302   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1702   -0.7663    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6215    1.9939   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4646   -0.5720   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2321    0.0650    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6482    2.0957   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4855   -2.0439   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7801   -1.8495   -2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7111    3.3682   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7904   -2.5855   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3688   -0.8294    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4356   -0.3900   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4910    4.0458   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9151   -0.2290    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7094   -2.1788    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7761   -1.7391   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9131   -2.6337    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5602    1.7213    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6818   -0.0151   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2577   -2.6487    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6767    2.0499   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2403   -2.2706   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6549    3.8952   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0339   -3.5813   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4430   -0.5141    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1166    0.2966   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5213    5.1282   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7130   -2.0936   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1779   -3.6844    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6816   -0.3411    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647255
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-66
-69
-16
-72
-91
-85
-54
-10
-38
-42
-31
-93
-75
-76
-71
-34
-50
-2
-63
-78
-95
-32
-36
-24
-44
-35
-100
-74
-59
-33
-11
-101
-87
-103
-13
-22
-97
-48
-41
-45
-52
-25
-4
-99
-62
-77
-21
-55
-86
-94
-64
-92
-79
-57
-17
-60
-96
-88
-83
-30
-102
-70
-3
-73
-46
-51
-82
-27
-104
-81
-53
-39
-12
-84
-47
-5
-80
-23
-40
-49
-29
-89
-37
-68
-28
-6
-58
-90
-56
-26
-61
-19
-7
-67
-20
-98
-15
-8
-43
-14
-65
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 0.41
-11 -0.15
-12 0.1
-13 0.72
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.16
-21 0.63
-22 0.19
-23 -0.15
-24 -0.15
-25 0.4
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.5
-4 -0.6
-5 -0.6
-6 -0.62
-7 -0.62
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 21 anion
-4 5 6 7 13 cation
-6 12 18 19 22 23 24 rings
-6 6 7 10 13 16 20 rings
-6 8 9 11 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0168D41700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.1964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.728
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18049721811484802566
-11578080 2 17772723122393869929
-11725454 13 13901635065356410257
-12107183 9 18341908363881074201
-12553582 1 18409720755807673586
-12633257 1 17203604865626887506
-13533116 47 18124314072135984771
-13583140 156 18261680380578307739
-138480 1 14737321807115118988
-14279260 333 17972036943165748490
-14844126 61 17976802213078502698
-15403338 16 18333453115005193115
-15537594 2 18411429427089546014
-16110190 28 18273498966324115006
-17349148 13 17632289116901605813
-17818456 19 17846228769287591121
-1813 80 18340498802157358684
-19930381 70 18047468121495416019
-20291156 8 18411694383553386390
-21427221 339 18129398110380137081
-2255824 54 17976816815682842396
-235170 7 16081088169180259030
-23598288 3 17974562503201966850
-23598291 2 18200314458408457541
-23728640 28 17763724512861872586
-352729 6 17547565985945510996
-3737641 26 18338242553216983958
-392239 28 18339060684646915592
-463206 1 18335424620588856938
-56633871 153 18273218560515336103
-7097593 13 18199187463364264029
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-454.97
-8.81
-4.5
-1.42
-1.13
-3.59
--0.04
--6.9
-2.06
-1.78
--0.51
--1.5
--0.9
--1.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-994.506
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL243518.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL243518.sdf
deleted file mode 100644
index 85a99aab8c3d96441bd2437bc2b5b8edde09f3f6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL243518.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-23647258
-  -OEChem-10052120443D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    2.1354   -2.5944    1.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1991   -1.3788    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6946    0.1351    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1925    1.1072   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4421    1.9875    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1424    1.5259   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9509    3.7950   -0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3287   -0.2178   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9910    0.6935    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0788   -1.8716    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2085   -1.1094    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1150    2.0115   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2809   -0.3324    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2449    0.4366   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8249   -1.6150    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7887   -0.8457   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1128    2.4594   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5690   -0.6302   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3285   -2.4132   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4151    3.3569   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6892   -1.9339   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6637   -3.2417    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5688   -2.8255   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3312    4.2109   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0162   -0.7099    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9838    1.4365    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3221   -0.1700    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8079    1.2273   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1236    2.7264   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7671   -1.0303   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8857    0.0478   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9944   -3.1364    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4291    3.7337   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0993   -2.2545   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9302   -3.4830    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9462   -3.9837   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5672   -3.3324   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6600   -3.8414   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4679    5.2860   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7368   -1.1041    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 19  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647258
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-100
-2
-26
-29
-102
-90
-57
-35
-79
-61
-33
-83
-89
-71
-55
-85
-51
-11
-107
-15
-64
-53
-92
-82
-31
-12
-76
-38
-16
-45
-80
-68
-56
-39
-44
-25
-111
-13
-47
-112
-48
-37
-69
-3
-27
-63
-59
-110
-86
-40
-95
-14
-50
-99
-9
-58
-74
-87
-21
-98
-65
-54
-78
-77
-106
-101
-36
-75
-105
-70
-113
-97
-109
-28
-81
-108
-52
-88
-73
-96
-104
-46
-72
-32
-22
-67
-84
-4
-91
-34
-94
-43
-60
-5
-41
-17
-66
-42
-62
-30
-20
-23
-6
-103
-18
-49
-19
-24
-93
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.19
-10 -0.14
-11 0.09
-12 0.41
-13 -0.15
-14 -0.15
-15 0.19
-16 -0.15
-17 0.72
-18 -0.15
-19 -0.15
-2 -0.65
-20 -0.15
-21 -0.15
-22 0.14
-23 -0.15
-24 0.16
-25 0.63
-26 0.4
-27 0.15
-28 0.15
-29 0.4
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.5
-5 -0.6
-6 -0.62
-7 -0.62
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 2 3 25 anion
-4 5 6 7 17 cation
-6 6 7 12 17 20 24 rings
-6 8 11 18 19 21 23 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0168D41A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.8199
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.728
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18122060901905608386
-10622 236 17700394056648279335
-10764073 3 18190754038108595597
-11578080 2 17773290483236493337
-12107183 9 18341628014259557249
-12422481 6 17985005703587355347
-12553582 1 18410284843853425870
-12633257 1 17060336322963424802
-13533116 47 17979917443469627791
-13583140 156 18189620626219413059
-13726171 33 17984452705501284044
-138480 1 15169668487928675516
-14279260 333 17681555832172802394
-14844126 61 18121765150325776610
-15042514 8 18193842539520259888
-15403338 16 18333450941725438931
-15537594 2 18339653325202955630
-16110190 28 18272938232484160556
-17349148 13 17560516326498006735
-17809404 112 17905281330827761622
-17818456 19 17774457087001339665
-19319366 153 18116441534399863222
-19930381 70 17975972386431213355
-20291156 8 18411976983737688556
-235170 7 16081084887809394582
-23598288 3 18192427480892124149
-23598291 2 18056764458074812493
-23728640 28 17981029830522783116
-3737641 26 18410579491911532382
-392239 28 18267848649347494000
-44880168 125 17417253113568017462
-463206 1 18263648531576521490
-56633871 153 18272655636410872231
-7097593 13 18127412478279901453
-86090 222 16952261056373335115
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-475.55
-9.32
-4.89
-1.39
-3.82
-3.94
--0.08
--8.44
-2.37
-0.37
--0.64
--1.5
--1
--1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1037.263
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL244378.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL244378.sdf
deleted file mode 100644
index 3f944de661084f509d01974666ae005e65075d0e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL244378.sdf
+++ /dev/null
@@ -1,364 +0,0 @@
-23647264
-  -OEChem-10062121573D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -5.5524   -1.7489    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6262    0.1470    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9616    2.4739    0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6913   -2.3539    0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4551    0.8716   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7166   -3.1931    0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2200    1.6576   -0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2020    4.0189    0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9373   -1.0582    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2338   -1.0598   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7170    1.2798    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1474    0.0917    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7920    0.1415   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0166    1.3064   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2842   -0.5186   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6532   -2.4023    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5813    2.7291    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5373    1.9384   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2690   -1.3965   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1103   -1.0182   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0797   -2.7741   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0541    3.2162   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9213   -2.3958   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9059   -3.2736   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1281    4.2273    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5064   -0.9065    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1630    0.0363    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8013    0.1743   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4459    2.2378   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5193    3.3224    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8439   -2.7312    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6035   -2.8358   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4129    1.1535   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3391   -0.3736   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8212   -3.4850    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1136    3.4307   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0112   -2.7849   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7576   -4.3461   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4396    5.2645    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3812   -1.4121    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 17  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647264
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-90
-68
-69
-102
-38
-18
-94
-42
-54
-60
-28
-15
-73
-112
-49
-17
-21
-110
-109
-64
-50
-35
-111
-47
-7
-9
-105
-100
-53
-87
-51
-45
-72
-41
-23
-61
-96
-63
-113
-46
-108
-48
-70
-20
-67
-78
-74
-22
-36
-29
-40
-104
-101
-2
-107
-16
-106
-11
-27
-33
-75
-24
-19
-31
-97
-66
-103
-65
-52
-84
-32
-91
-98
-95
-4
-14
-25
-86
-77
-3
-83
-92
-71
-99
-82
-44
-39
-81
-55
-57
-58
-85
-59
-12
-93
-56
-34
-89
-88
-13
-26
-43
-37
-30
-76
-80
-8
-10
-5
-79
-62
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.65
-11 0.1
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.1
-16 0.14
-17 0.72
-18 0.41
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.63
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.4
-31 0.27
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.5
-5 -0.6
-6 -0.71
-7 -0.62
-8 -0.62
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-3 1 2 26 anion
-4 3 7 8 17 cation
-5 4 6 9 10 16 rings
-6 15 19 20 21 23 24 rings
-6 7 8 17 18 22 25 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-31
-
-> <PUBCHEM_CONFORMER_ID>
-0168D42000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.8678
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.045
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16697770332881266816
-10616163 171 18267303123754242508
-11578080 2 17845352424171221416
-12107183 9 18341626919085179233
-12422481 6 18055653732561629713
-12553582 1 18339349876914933164
-12788726 201 18334010558340724650
-13140716 1 17836359719845781337
-13533116 47 17766558328785826391
-13631057 29 18411984655140532036
-13726171 33 18056507009615310188
-13785724 45 18340503222148613591
-138480 1 15457337030660207260
-14178342 30 17480002538195656833
-14866123 147 18124031231117009633
-15042514 8 18266460906026448081
-16110190 28 18342739645825865738
-17492 89 18264769870534154802
-19319366 153 18115028636130591430
-19591789 44 18411136901098724385
-19930381 70 17760924438945782090
-20291156 8 18410571820735990308
-20775438 99 17190885874526515999
-314173 41 18267308805653330756
-352729 6 17980754944100024012
-3737641 26 18409738386780000194
-44880168 125 17418097568615583662
-463206 1 18263647444965593890
-5309563 4 18266742578487232438
-56633871 153 18343305885751304543
-7097593 13 18124877017361480541
-79837 15 17764872394422522704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.44
-9.75
-5.29
-0.86
-1.16
-3.4
--0.02
--6.99
-1.59
--0.95
--0.11
--0.22
--0.32
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.446
-
-> <PUBCHEM_SHAPE_VOLUME>
-259.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL245212.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL245212.sdf
deleted file mode 100644
index e911832dd2c164888502554880541911c5ddaa77..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL245212.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-17758240
-  -OEChem-10062121573D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    3.4071    0.5964    2.6099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9598   -0.5978    1.2305 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3652    0.7403    0.3886 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7457   -3.1688   -1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1344    1.5923   -1.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4965    1.6860    0.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6813   -2.5389   -0.4358 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7904   -3.6758    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2356    5.0330   -0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8441    0.4412   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0935    1.6130   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1801   -1.9371   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0561    0.5242    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4149   -0.7883   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3844   -3.4247   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3749   -1.8626    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8015   -0.6402    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5446    2.8116    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6025   -3.3776   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4590    1.3759   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7421    2.7941    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7441    1.1233    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4915    1.4134   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6913   -4.0691    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3646   -2.7535    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0614    0.9080    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8090    1.1984   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8220    4.0377   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0940    0.9456    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4958   -0.8293   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0702   -2.7704   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3371   -4.4373   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3652   -3.9627   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9880   -2.7472    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0149    1.7616   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1574    3.6940    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9324   -1.8798   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9484    1.0899    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2837    1.6087   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0206   -4.8301    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2716   -2.2194    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6129    1.2271   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 28  3  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17758240
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-170
-183
-27
-218
-100
-124
-134
-115
-32
-162
-26
-197
-107
-198
-79
-82
-4
-195
-131
-174
-34
-67
-118
-187
-181
-105
-36
-63
-13
-194
-90
-42
-126
-211
-136
-61
-11
-130
-141
-212
-191
-68
-88
-182
-80
-145
-165
-91
-28
-220
-200
-207
-188
-114
-202
-217
-138
-154
-97
-213
-41
-122
-171
-47
-46
-104
-210
-173
-40
-175
-59
-120
-135
-214
-66
-69
-216
-3
-54
-167
-132
-146
-37
-55
-110
-21
-193
-75
-7
-147
-93
-39
-101
-219
-51
-24
-20
-185
-178
-86
-180
-106
-169
-159
-50
-116
-177
-23
-15
-152
-158
-78
-143
-76
-6
-102
-60
-166
-139
-31
-18
-155
-140
-192
-38
-179
-57
-81
-206
-33
-128
-208
-163
-103
-153
-64
-203
-108
-85
-184
-45
-74
-14
-53
-121
-29
-12
-123
-16
-94
-62
-73
-133
-71
-89
-25
-22
-99
-196
-83
-151
-112
-111
-87
-65
-49
-44
-72
-142
-35
-190
-113
-157
-144
-150
-201
-58
-117
-2
-204
-84
-161
-9
-168
-96
-95
-70
-119
-48
-19
-209
-98
-5
-17
-148
-189
-8
-137
-30
-56
-10
-77
-149
-127
-129
-160
-215
-125
-43
-156
-52
-164
-205
-186
-109
-176
-172
-199
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-11 0.1
-12 0.1
-13 0.31
-14 -0.15
-15 0.55
-16 -0.15
-17 0.19
-18 0.07
-19 -0.33
-2 -0.19
-20 0.1
-21 0.16
-22 -0.15
-23 -0.15
-24 0.08
-25 0.04
-26 0.18
-27 -0.15
-28 0.48
-29 0.19
-3 -0.19
-30 0.15
-33 0.4
-34 0.15
-35 0.4
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-5 -0.6
-6 -0.62
-7 0.03
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-3 7 8 25 cation
-5 7 8 19 24 25 rings
-6 10 12 13 14 16 17 rings
-6 20 22 23 26 27 29 rings
-6 6 10 11 13 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-010EF82000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.7513
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.928
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 17764006353781333015
-1100329 8 17979076316652236719
-12422481 6 17905576962718742674
-12553582 1 18338231690801294989
-12788726 201 17979085108138737238
-13122387 1 17690561883784174147
-13140716 1 17979082905411253825
-14178342 30 18336820876023555352
-15420108 30 18059306392157827231
-19319366 153 17460876452253278832
-20600515 1 18128541667768137573
-20905425 154 18269567047775509415
-21796203 349 17829365649161751904
-3178227 256 18122083146058375011
-338550 245 18335708234812449206
-445580 8 18335129946871632234
-5265222 85 18342189894982276276
-57091435 65 18336834074125960982
-602551 16 18271810176577932732
-6287921 2 18338793408157521130
-9896288 288 18341627996183155297
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.24
-7.24
-6.01
-1.56
-1.92
-1.12
--0.36
--1.38
--2.3
--0.83
-0.25
-1.19
-0.25
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1223.159
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL245377.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL245377.sdf
deleted file mode 100644
index 81be16a7fd6985d2aef256c8fc5106d55339ea71..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL245377.sdf
+++ /dev/null
@@ -1,478 +0,0 @@
-16747696
-  -OEChem-10062121573D
-
- 67 72  0     0  0  0  0  0  0999 V2000
-   -2.4545   -1.9594   -1.0226 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9608    1.0735   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2428   -1.5505    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5029   -1.6313   -0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1046   -3.4031    1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6669    0.5773   -0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4291    3.6223    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4993    2.8065    0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5099   -1.5222    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7662   -3.0156   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8395   -2.0193    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0965   -3.5121   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6996    1.9332   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6456    0.8383   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2337   -1.1588   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4403    1.6770   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1321    3.1927    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7307    2.9714    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0649    1.8129   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9533    1.6187   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0273    0.2962   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3748   -3.8740    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8957    4.3062    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8639    2.9170    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2822    4.1560    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7348    0.4360   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1613    0.4258   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2226   -0.8006   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6812   -0.8120   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0704   -1.1247   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2490   -1.3898   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6749   -1.7114   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5693   -1.2088    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4284   -1.6232   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0404   -0.4512    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7780   -1.2749   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3900   -0.1030    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.2587   -0.5149    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6844   -2.1030    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3870   -0.4907    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8223   -3.0724   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9536   -3.6818   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7819   -1.9654    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6526   -1.3524    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9254   -2.9411   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2299   -4.5603   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7432    0.0276    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6955    0.4856   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3988   -1.7780   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2510   -1.1982   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5465   -4.9211    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2255   -3.2812    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3592   -3.8332    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0151   -0.1810   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4516    5.2599    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5925    4.5886    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9444    2.9130    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9250    5.0087    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7825    1.2814   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1932   -1.1079   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8108   -2.7491   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1382   -1.0410   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1009   -2.2393   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3670   -0.1283    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4563   -1.6009   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7645    0.4886    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.3098   -0.2451    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 32  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 23  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 26  1  0  0  0  0
- 22 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 55  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 57  1  0  0  0  0
- 25 58  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 31  3  0  0  0  0
- 31 32  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 64  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16747696
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-138
-26
-130
-144
-54
-6
-81
-134
-107
-154
-121
-58
-140
-128
-148
-127
-92
-78
-157
-38
-108
-53
-113
-68
-34
-135
-150
-120
-63
-124
-27
-55
-133
-28
-155
-158
-10
-98
-153
-42
-66
-143
-75
-110
-17
-101
-123
-132
-97
-5
-111
-104
-152
-74
-15
-70
-114
-46
-51
-96
-112
-7
-44
-106
-90
-71
-99
-40
-151
-129
-73
-43
-142
-115
-145
-14
-149
-118
-72
-141
-49
-52
-88
-47
-136
-30
-62
-76
-126
-29
-24
-102
-45
-91
-94
-21
-137
-61
-23
-85
-125
-31
-139
-37
-64
-82
-119
-122
-41
-86
-89
-103
-69
-13
-80
-87
-59
-56
-147
-65
-35
-116
-18
-16
-146
-117
-84
-57
-20
-25
-11
-50
-79
-100
-60
-12
-156
-8
-2
-32
-36
-95
-33
-93
-109
-48
-9
-83
-3
-105
-67
-39
-4
-22
-19
-131
-77
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 0.27
-11 0.27
-12 0.27
-13 -0.14
-14 0.32
-15 0.33
-16 -0.18
-17 0.05
-18 -0.2
-19 0.12
-2 -0.57
-20 0.29
-21 0.57
-22 0.27
-23 -0.15
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.11
-29 0.06
-3 -0.36
-30 -0.02
-31 -0.2
-32 0.48
-33 0.08
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.81
-5 -0.81
-54 0.37
-55 0.15
-56 0.27
-57 0.15
-58 0.15
-59 0.15
-6 -0.55
-60 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 0.3
-8 -0.71
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-5 1 26 27 28 29 rings
-5 13 14 16 17 18 rings
-5 7 8 16 18 20 rings
-6 13 17 19 23 24 25 rings
-6 33 34 35 36 37 38 rings
-6 4 5 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00FF8CB000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.6707
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.314
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10168742 298 16950570973525497403
-10209105 3 18408884014858818863
-10533779 47 18336553815273354979
-11146346 77 18041281079673419018
-11409948 35 18409446999008227525
-11607047 141 18341046406420063080
-12013929 2 18261109682920674327
-12559415 193 18412547579672004437
-14142895 15 8142091949030641429
-14359421 15 17676760969390631130
-14400156 96 10375876281426204440
-15289351 153 18272087176947696809
-15419008 145 18272656719554903921
-16758388 162 18131351947175792561
-19841028 212 18340769329547391514
-20105231 36 18040998471409838107
-20982279 24 17967543367685046403
-21057603 238 18042679507774636117
-21130935 74 18126284388335409191
-21792934 111 18059573637480819993
-21792938 131 18259979358353732738
-23569943 247 18410011026661486419
-25242607 90 18201145608096194646
-25269216 80 15719386218874438375
-2851757 41 18339643335684837094
-437795 160 15339117983878236399
-439807 62 18335422395906171396
-45377200 153 15647344078418680481
-474113 269 18411986862315378827
-4756326 101 13614529528808448363
-6057620 51 11314295162746510927
-636783 164 17417533493438220473
-636783 89 18410288108234273842
-9937071 3 18260828219510086978
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-749.23
-45.34
-5.24
-1.21
-89.47
-2.98
--0.39
--54.32
--16.14
--16.77
--1.09
--0.04
--0.84
--2.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1633.437
-
-> <PUBCHEM_SHAPE_VOLUME>
-410.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL245769.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL245769.sdf
deleted file mode 100644
index 96b69f32219e9aba1c68d148c2f636d41cb760f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL245769.sdf
+++ /dev/null
@@ -1,376 +0,0 @@
-44440254
-  -OEChem-10062121573D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-   -1.5855   -1.8035    0.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2313   -1.0301   -0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3441   -3.6288   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1733    0.2345   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6570    3.3102    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4334    2.7461    0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8889   -0.9533   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0242    0.0253    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0506    1.1526    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2963    0.8732   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6296    2.3817   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0370    2.2710   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6882    1.4252    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5946    0.4074   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0325    3.2065   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3401    0.4249    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6178    1.3463   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3399    2.7269   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7201    0.7569    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1263   -0.9340    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1428   -1.5742   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5085   -0.3612    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0467   -3.0801   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9251   -0.3450    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1196   -0.3310    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3288   -5.0496   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5736   -0.3146    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4349   -0.2025   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3051   -0.6009    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8485   -0.2489   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5889   -1.0456    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1320   -0.6935   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0023   -1.0919   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8653   -0.6379   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0577   -0.5132    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7215    4.3182   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8223    4.2684   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6634    1.0833   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1585    3.4295   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0893   -1.5690   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1240    1.7628    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7992   -1.4868    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4093   -3.4560   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6058   -3.3325    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9297   -5.3595    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3566   -5.4113   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7334   -5.4829   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8476    0.2975    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8961   -1.3492    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0329   -0.5543    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1749    0.0600   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2690   -1.3499    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4541   -0.7292   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0022   -1.4367   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 25  3  0  0  0  0
- 25 27  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44440254
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-41
-47
-52
-28
-58
-68
-18
-51
-37
-38
-43
-11
-23
-63
-62
-39
-22
-34
-49
-46
-15
-6
-44
-7
-66
-25
-2
-20
-5
-30
-4
-40
-16
-31
-55
-12
-35
-64
-45
-32
-72
-74
-73
-48
-36
-14
-59
-56
-21
-17
-67
-60
-75
-27
-69
-24
-54
-19
-26
-13
-65
-29
-71
-10
-76
-50
-9
-42
-33
-53
-70
-61
-57
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.14
-11 -0.2
-12 0.05
-13 0.29
-14 0.12
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.11
-21 0.57
-22 0.06
-23 0.34
-24 -0.02
-25 -0.2
-26 0.28
-27 0.48
-28 0.08
-29 -0.15
-3 -0.56
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.37
-41 0.15
-42 0.15
-5 0.3
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.71
-7 -0.55
-8 0.32
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-5 1 16 19 20 22 rings
-5 5 6 9 11 13 rings
-5 8 9 10 11 12 rings
-6 10 12 14 15 17 18 rings
-6 28 29 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A61ABE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.4581
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.173
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18265338310167475584
-10625338 86 15791998010170604117
-10666366 153 17749108894236637343
-11409948 35 18409730638300652843
-11409948 41 18272645719616294255
-11409948 8 11383820594285083887
-11672396 167 18339079289955254618
-11828042 291 18263059090666304439
-11966995 16 18186806847020477246
-12089408 11 17917716821024559769
-12592606 108 18411983537610089859
-13150687 139 18259983795619542443
-14117953 113 18343029882784404094
-14202775 3 18336552707547235259
-14216079 64 18410858737905886914
-14400156 413 18337952423497017928
-14428016 248 11818994076676185655
-14617042 71 8790876393612150418
-150020 25 17894908547485953597
-15152005 1 17909273486621151854
-15152005 77 18200032807792743270
-15198563 99 17240763935067344653
-15289351 153 18261386742075055617
-15392192 104 16128658549015367996
-15461852 350 16558762234761973713
-15510794 2 17968381242557728699
-15840311 113 18114184180713565557
-1754911 235 18334287709472083309
-18335252 114 18336542811356548225
-19315958 150 18262805197726539528
-20156587 128 18202279188227073293
-2026 5 18341612551713114199
-20771845 140 16630528406499195926
-21133410 58 18408887365087037506
-21792934 111 18409441523363509448
-21792938 131 17749942268559153730
-21895431 317 18202283554927847791
-23524908 199 18335416868304282349
-335352 9 18410299129025435196
-4353968 344 18271806775327980477
-437795 160 16128655250343587763
-437795 83 18334566933966000837
-474113 269 18340769256322074254
-5028188 123 14273747286780988979
-58902169 19 18129939105215408085
-59682541 35 11959733781017990201
-6081469 158 18113618979980613461
-9663363 56 18261108591798573304
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-650.42
-38.51
-3.96
-1.05
-81.99
-2.95
--0.27
-27.43
--12.54
--17.31
--0.41
-2.98
-0.17
--0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1423.168
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL245968.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL245968.sdf
deleted file mode 100644
index 9f2f143d2577842caed1c413548460ebe6ce9655..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL245968.sdf
+++ /dev/null
@@ -1,455 +0,0 @@
-44440256
-  -OEChem-10052120443D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -2.3123   -1.5497    0.8973 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7796   -2.2905    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3764    0.2548   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8814   -3.7340   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0766   -0.2368   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3439    3.8276   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8113    3.1423    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0352    0.0818    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0731    0.7401    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9774    1.7460    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2448    1.7099   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4163    3.0172   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8302    3.0579   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4097    1.8695    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5898    1.3896   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7167    4.0844   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5035    2.4224   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3217    0.7758    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0722    3.7516   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7331    0.9558    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9567   -0.5389    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3533   -0.3959    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3929   -0.2284    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4262   -1.8881    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8053   -0.3632    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9235   -3.6904    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3933   -4.0553    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9963   -0.4764    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4459   -0.6148    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2728   -0.8405   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2640   -4.0357   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1157   -1.2510    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6470   -1.0443   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3328   -1.8653    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8639   -1.6584   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7069   -2.0690   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0107   -0.0054   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1451    0.2897    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2951    4.8265   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3884    5.1070   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5741    2.2747   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8087    4.5301   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3079   -0.6091    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2479    1.9027    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0269   -0.9846    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9938   -2.1080    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8543   -2.3997   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5253   -3.9532    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3650   -4.2299   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5238   -5.1261    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9579   -3.4815    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6529   -1.6616    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8081    0.0313    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5829   -3.7742   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4393   -5.1046   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8513   -3.4490   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8753   -1.0865    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9943   -0.7268   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9924   -2.1794    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1554   -1.8168   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.6551   -2.5459   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 27  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 28  3  0  0  0  0
- 26 27  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 58  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 59  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44440256
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-113
-86
-153
-26
-132
-105
-17
-74
-36
-120
-49
-118
-100
-110
-50
-70
-64
-63
-7
-40
-33
-68
-95
-8
-139
-5
-77
-30
-22
-119
-29
-78
-16
-82
-61
-115
-142
-97
-25
-28
-56
-144
-85
-66
-88
-150
-59
-72
-43
-34
-129
-20
-128
-131
-124
-154
-18
-135
-73
-45
-138
-145
-90
-87
-157
-67
-10
-123
-111
-24
-44
-62
-12
-41
-122
-92
-11
-96
-21
-60
-76
-42
-14
-51
-125
-57
-99
-89
-133
-155
-108
-4
-156
-117
-94
-103
-83
-6
-121
-46
-148
-75
-102
-149
-13
-48
-71
-93
-58
-3
-37
-146
-116
-136
-54
-112
-52
-126
-81
-79
-101
-9
-127
-19
-65
-53
-91
-98
-27
-140
-23
-107
-151
-141
-84
-32
-55
-109
-38
-15
-137
-114
-80
-31
-143
-130
-106
-152
-47
-69
-147
-104
-134
-39
-2
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.08
-10 -0.18
-11 -0.14
-12 -0.2
-13 0.05
-14 0.29
-15 0.12
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.56
-20 -0.15
-21 -0.11
-22 0.57
-23 0.06
-24 0.34
-25 -0.02
-26 0.28
-27 0.28
-28 -0.2
-29 0.48
-3 -0.57
-30 0.08
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-39 0.27
-4 -0.56
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-5 -0.36
-57 0.15
-58 0.15
-59 0.15
-6 0.3
-60 0.15
-61 0.15
-7 -0.71
-8 -0.55
-9 0.32
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-5 1 18 20 21 23 rings
-5 6 7 10 12 14 rings
-5 9 10 11 12 13 rings
-6 11 13 15 16 17 19 rings
-6 30 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A61AC000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.7726
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.253
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18336832988385523384
-11409948 35 18408885148693099345
-11672396 167 18411138017441912299
-117089 54 18265343807583774554
-11966995 16 18113621183868983998
-12089408 11 17988368170003370025
-13150687 139 18114459063917803291
-13692115 27 18335699379007278784
-14617042 71 9007054673574035171
-150020 25 17749382712004161869
-15152005 77 18271246006764668238
-15198563 99 16877939395926312941
-20771845 140 16845578612631158932
-21057603 323 18191302668483569733
-21102433 48 17988921189544640447
-21130935 74 18266467675089663953
-21895431 317 18272370841487972687
-22899556 10 11383826057141879916
-22899556 56 17202210594763233312
-23523788 1 17416410849797141646
-255183 451 18334582309637202940
-2835820 83 18411139091748868850
-335352 9 18336270136372149157
-4353968 344 18341329995253613461
-44389302 135 17703792501303406863
-474113 269 18410573976561516547
-57303763 176 18268430145386813945
-59682541 35 12319465411541433377
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-706.29
-44.34
-5.52
-1.1
-67.44
-0.16
--0.31
-65.87
--14.08
--21.45
--1.17
-2.56
-0.59
--0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1528.477
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL246166.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL246166.sdf
deleted file mode 100644
index 9ee3977ee47e0e4d570be5b13dba0416590c7a33..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL246166.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-44440259
-  -OEChem-10062121573D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-   -1.6803   -1.6746    0.8362 S   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1541   -0.9257   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2601   -3.4251   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5489   -3.4421    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2792    0.2819   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5284    3.4208   -0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3082    2.8570    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7917   -0.8135   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9189    0.1545    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9370    1.2744    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1857    1.0009   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5078    2.4988   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9167    2.3914   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5722    1.5430    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4878    0.5400   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9062    3.3244   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4497    0.5455    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5050    1.4764   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2175    2.8498   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8326    0.8732    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2264   -0.8063    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6136   -0.2411    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0461   -1.4119   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9838   -2.8979    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0309   -0.2278    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2261   -0.2163    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6808   -0.2029    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1351   -4.8497   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5363   -0.1798   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4081   -0.5324    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9435   -0.2969   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6872   -1.0023    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2223   -0.7665   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0942   -1.1193   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7688   -0.5525   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9520   -0.3347    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5860    4.4241   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6885    4.3806   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5519    1.2099   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0317    3.5504   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9981   -1.4316    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2437    1.8734    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7034   -1.3546    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9967   -1.2295    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9632    0.4504    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5324   -5.1541   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6276   -5.1692    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1208   -5.3184   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1410   -0.4305    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2685   -0.0238   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3687   -1.2710    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5394   -0.8574   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.0906   -1.4835   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 27  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 38  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  1  0  0  0  0
- 25 26  3  0  0  0  0
- 26 27  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 50  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 51  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 52  1  0  0  0  0
- 34 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44440259
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-49
-30
-45
-61
-29
-66
-72
-20
-60
-21
-68
-9
-6
-55
-12
-4
-75
-25
-31
-28
-50
-42
-71
-32
-70
-2
-3
-57
-43
-41
-24
-76
-73
-14
-10
-18
-26
-27
-19
-74
-62
-78
-44
-67
-58
-17
-23
-40
-22
-36
-37
-33
-65
-53
-15
-56
-51
-52
-35
-16
-8
-63
-77
-46
-39
-5
-34
-11
-59
-54
-47
-38
-64
-13
-48
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.18
-11 -0.14
-12 -0.2
-13 0.05
-14 0.29
-15 0.12
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.11
-22 0.06
-23 0.63
-24 0.72
-25 -0.02
-26 -0.2
-27 0.48
-28 0.28
-29 0.08
-3 -0.43
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-49 0.15
-5 -0.36
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 0.3
-7 -0.71
-8 -0.55
-9 0.32
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-5 1 17 20 21 22 rings
-5 6 7 10 12 14 rings
-5 9 10 11 12 13 rings
-6 11 13 15 16 18 19 rings
-6 29 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A61AC300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.5524
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.164
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 47 18188507843021179491
-10666366 153 17603866702515876535
-11374522 175 18336827477019751874
-11409948 41 18342452617378073919
-117089 54 18051706452060542502
-11828042 291 18190438551080620783
-11966995 16 17967817111599882606
-12089408 11 18060706109256915521
-12539765 74 12251901482117576065
-13150687 139 18186518826771855883
-14117953 113 18342466932799275734
-14202775 3 18334582387142339267
-14216079 64 18409732837809101330
-14400156 413 18336826519258271868
-14617042 71 8862938386186985555
-150020 25 17894346688469932723
-15152005 1 17910399382069523022
-15198563 99 17095519553240388517
-15289351 153 18260259747004416945
-15392192 104 16343986906061869820
-15510794 2 17967536817664455059
-15554971 5 17989496216903263537
-18335252 114 18335416911481380089
-19315958 150 18261678198076064456
-20156587 128 18201996613786246637
-20771845 140 16630528406272362102
-21133410 58 18334295392462707522
-21792934 111 18336539508643009016
-21792938 131 17676757679270914322
-21895431 317 18202001002388930655
-23524908 199 18407754838060552765
-2835820 82 18339082584200659634
-335352 9 18409173229018469708
-437795 160 16272207488560896467
-474113 269 18341895164670898603
-4874694 18 18337390547779799184
-5028188 123 14201407118354864969
-57359948 33 17458631159742562332
-59682541 35 12175623988722569873
-6081469 158 18040434391204349709
-9663363 56 18260263071620223320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-665.13
-37.37
-4.12
-1.11
-94.51
-2.78
--0.25
-22.29
--10.89
--16.18
--0.9
-2.53
-0.39
--0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1462.505
-
-> <PUBCHEM_SHAPE_VOLUME>
-360.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL246356.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL246356.sdf
deleted file mode 100644
index 852bd9bf313ca0a94ecaa6e660517ffb434f8da2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL246356.sdf
+++ /dev/null
@@ -1,433 +0,0 @@
-17748275
-  -OEChem-10052120443D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -7.4811    1.0378   -0.6441 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3032    0.8873    1.5449 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1693   -1.5986   -0.7804 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4729   -0.4022    0.4881 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7838   -1.3906   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8974   -0.3407    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1624    1.0254    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9885   -0.8513   -0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5074   -2.1674    1.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0791    1.5709   -0.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3104    1.3203    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6643    3.1451   -2.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8553    2.9219   -1.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5793   -1.8681   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4923   -3.0832   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1838   -1.6032   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4251   -1.1280   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2511   -3.5583   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0968   -2.8182   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4598    0.8969    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7171   -3.8889   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1079    0.3792   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9515   -1.1801    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5432   -0.0122    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5434    0.0189    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8398    0.5157    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6730    2.2715    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0528    1.8904    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9695    2.7684    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6888    0.1531    2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0030    1.0170    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2444   -0.8405    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2137    0.1961    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6659   -1.9714    3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2244   -0.9217    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5774    2.5150   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6644    2.2808   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2746    2.8130   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5547   -0.1881   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1660   -4.5032   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8641   -3.2002   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8277   -1.2711   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4900   -4.7886   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1844   -4.2096   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4371   -3.2991   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4190   -1.0597    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8433    2.9732    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0274    2.3515    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1344    3.8392    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1426    1.0501    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3464   -0.7329    4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3024   -2.7753    3.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0664   -1.6261    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7085    2.5675   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0346    3.8585   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7936    2.9991   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1247    1.7641   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7664    3.4292   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 16  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 34  2  0  0  0  0
- 10 31  2  0  0  0  0
- 10 36  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 37  2  0  0  0  0
- 12 36  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 55  1  0  0  0  0
- 13 36  2  0  0  0  0
- 13 37  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 30  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 50  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 51  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 52  1  0  0  0  0
- 35 53  1  0  0  0  0
- 37 54  1  0  0  0  0
- 38 56  1  0  0  0  0
- 38 57  1  0  0  0  0
- 38 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17748275
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-17
-42
-102
-97
-121
-125
-54
-81
-95
-73
-77
-13
-58
-87
-108
-71
-38
-37
-9
-51
-60
-28
-89
-112
-16
-57
-92
-127
-63
-80
-11
-2
-98
-68
-93
-10
-106
-99
-19
-15
-105
-101
-59
-40
-131
-8
-46
-113
-133
-7
-49
-39
-33
-48
-30
-86
-22
-65
-41
-75
-25
-88
-96
-109
-43
-117
-3
-129
-62
-114
-69
-47
-107
-100
-56
-103
-36
-128
-18
-6
-104
-70
-31
-34
-126
-74
-50
-110
-137
-91
-14
-94
-111
-12
-130
-115
-136
-120
-118
-45
-27
-1
-132
-64
-72
-84
-134
-21
-5
-66
-76
-24
-53
-44
-90
-35
-20
-135
-83
-61
-52
-124
-23
-85
-55
-32
-116
-119
-29
-67
-123
-78
-79
-26
-82
-122
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.34
-10 -0.62
-11 -0.62
-12 -0.87
-13 -0.62
-14 0.08
-15 -0.14
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.09
-21 0.14
-22 0.54
-23 0.39
-25 -0.15
-26 0.08
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.62
-32 -0.15
-33 0.96
-34 0.16
-35 0.68
-36 0.72
-37 0.47
-38 0.37
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.17
-50 0.15
-51 0.15
-52 0.15
-54 0.15
-55 0.4
-6 -0.36
-7 -0.57
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 12 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-4 10 12 13 36 cation
-6 10 11 13 31 36 37 rings
-6 14 15 16 17 18 19 rings
-6 20 25 26 27 28 29 rings
-6 9 23 24 30 32 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-010ED13300000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.4692
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.869
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17988922280629187858
-10985338 15 16773506754643038846
-11443803 9 18338237180655910888
-1200032 147 18409735097457524090
-12120059 20 18269284624661351151
-12373685 5 15647626695292630211
-12708847 88 17531248425772063669
-13111901 25 18338796831599526527
-13965767 371 18197187332224161330
-14114211 68 17989215854259804478
-14118638 360 18261116257556086737
-14294032 229 17987798669017222598
-1454969 45 18272088331771380911
-15297060 5 18060416954725497098
-15392192 104 18272661173235269739
-15484559 13 17896055393912116924
-1979834 28 18272644611218643608
-21049683 271 17913217464873169478
-21716022 299 16556804970894108030
-21814621 53 16444165566273579103
-22149856 69 18059868216871586897
-23559900 14 17983017751861940190
-25222932 49 17676768670039495408
-44880568 143 18263361396687795389
-5104073 3 17772187514724045883
-5109719 28 18336274478984648657
-57816373 69 17606109589666782090
-6523845 18 17561365084760119474
-8988823 20 17530681000620331986
-9658208 31 17346025779752855102
-9849439 229 17987786532114266482
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.43
-21.64
-4.2
-2.43
-52.7
-1.24
-1.97
--6.47
-5.8
--5.76
--3.31
--5.26
-0.98
--1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1545.949
-
-> <PUBCHEM_SHAPE_VOLUME>
-378.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL246970.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL246970.sdf
deleted file mode 100644
index 7a9ee53b8ee0d5ce5f05930b6abe9efe7b97a22c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL246970.sdf
+++ /dev/null
@@ -1,403 +0,0 @@
-16727123
-  -OEChem-10052120443D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-   -4.7049    1.0928   -2.4606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7880   -4.3467   -1.1335 O   0  5  0  0  0  0  0  0  0  0  0  0
-    2.0161   -4.1852    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5722   -1.0917   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7902    2.5799    1.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7423   -0.8771   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4129   -3.9029   -0.0205 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -2.1105   -2.8397    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0706   -0.6995    0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2386    0.6904   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6094    2.3679    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4075    2.0953   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9676    0.5751    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8800    2.4837   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4401    0.9631    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7589    0.3454   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0893    2.7116   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3381   -1.6836   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2752   -3.0578    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9176   -1.5123    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9881   -3.5859    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0218    0.7247    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3992    1.3117    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2240    1.5110   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8466    1.6595    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4962    2.0579   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1188    2.2066    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9436    2.4058    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6991   -0.0196   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1556    3.0890    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9422    2.1429   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8898    2.8303   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4868    1.2223    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9003   -0.4509    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3626    1.8381   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9520    3.5110   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9557    0.2261    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8890    0.8997    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3355    0.8628    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2079    0.6867   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5602    2.0486   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1990    3.7376   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3298   -1.6791   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7609    2.8673    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3848    3.2158    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1501   -4.6554    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9538   -1.1816    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3824    1.1394    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5502    1.0370   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2169    1.5081    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1513    2.2194   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4675    2.4767    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9341    2.8315    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 44  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
-M  CHG  2   2  -1   7   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16727123
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-136
-133
-82
-88
-40
-94
-58
-54
-129
-125
-130
-64
-84
-122
-47
-115
-13
-106
-25
-127
-17
-99
-89
-48
-86
-107
-41
-39
-24
-112
-77
-56
-53
-118
-93
-46
-12
-73
-119
-131
-109
-44
-101
-126
-28
-32
-65
-135
-78
-121
-68
-20
-61
-38
-100
-137
-83
-35
-18
-128
-29
-91
-23
-69
-103
-105
-52
-110
-4
-7
-96
-123
-98
-33
-9
-71
-45
-102
-8
-26
-108
-50
-104
-22
-97
-16
-81
-116
-49
-113
-43
-34
-3
-117
-31
-114
-111
-6
-90
-5
-95
-76
-42
-80
-19
-55
-63
-14
-132
-57
-74
-66
-70
-10
-62
-79
-72
-87
-60
-36
-51
-21
-120
-30
-134
-27
-124
-75
-67
-92
-15
-11
-85
-59
-37
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-16 0.37
-17 0.27
-18 0.41
-19 0.13
-2 -0.52
-20 0.72
-21 0.16
-22 0.51
-23 -0.14
-24 0.18
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.52
-4 -0.87
-43 0.4
-44 0.36
-45 0.36
-46 0.15
-47 0.4
-5 -0.99
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.62
-7 0.91
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 9 donor
-4 6 8 9 20 cation
-6 10 11 12 13 14 15 rings
-6 23 24 25 26 27 28 rings
-6 6 8 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00FF3C5300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.0523
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.902
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410576167539267371
-10319926 262 15792017719232446069
-10675989 125 18341619170837238264
-11135609 187 18410005508720410285
-11135609 201 18413674621665575475
-12107183 9 18334284350327817986
-12128747 34 15648440157497557169
-12422481 6 17385439916716479452
-13540713 4 18338818752786291571
-13540713 5 18340751681601437423
-14251764 75 18409171029989998032
-14294032 229 18200034083360729515
-14849402 71 18194409878914336138
-14904385 31 18187644687154029045
-15131766 46 18341883058055728237
-15439362 3 18339925913855699798
-15803439 3 16630528461858952740
-19309040 13 18059297570062419045
-1979834 28 18041294166432396677
-20554085 129 17988348326536713384
-21033648 144 18335698283563167703
-22311459 1 18122909724677432606
-2748736 6 18411978065922423129
-283562 15 18193274328775616131
-3411729 13 18334859372606282483
-5385378 56 18337394842019308872
-6058803 2 17754730860952094868
-6327066 14 18408880750414785125
-9896288 288 18044098088740379282
-9981440 41 18335145344456164683
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-536.47
-18.91
-5.43
-1.39
-4.1
-7.55
-0.36
--28.86
--3.02
-3.56
--0.2
--1.46
--0.81
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.977
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL248757.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL248757.sdf
deleted file mode 100644
index e48f7af924cb2ab119c2e48c45b60106cd918875..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL248757.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-44444843
-  -OEChem-10052120443D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    3.5155    3.2154    0.9172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5705   -1.2234   -1.0845 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0576   -0.9923   -1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0666   -2.0262    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2401    3.7263   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3956    0.4067    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1166    1.4105   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1705    2.5637   -0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5380    0.2250    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2857    0.7596    0.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4745   -0.7296    1.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5928   -2.2384    1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0033   -3.2088   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4024   -2.6486   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1461   -2.3305   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6814   -2.3311    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8071   -0.0621   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2805    1.2110   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0199    0.6928    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1759   -0.3108   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1423    2.2075    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5040    1.9477    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9594   -0.8689   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4465   -0.7316    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4335   -0.8798    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7851    2.6241   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0113    1.4626   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7974   -0.4645    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0971   -0.6432    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3747    1.7101   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8356   -1.0304    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7875   -1.4427    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9116   -4.2046   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8996   -3.3407   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5612   -1.7530   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1451   -3.3736   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1941   -2.3556    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0752   -2.7423   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4797   -3.2231    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0376   -1.5380    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5661   -1.2841   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7683    3.1870    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9861    1.1630    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7907   -1.1171   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4986   -1.6558    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6573    0.5742   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6464    3.4568   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6219   -0.4024    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7908    2.6922   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8727   -1.1510   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 24  2  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 31  2  0  0  0  0
- 12 32  3  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 42  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 29  2  0  0  0  0
- 27 30  2  0  0  0  0
- 28 32  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44444843
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-10
-27
-32
-20
-30
-33
-4
-19
-22
-24
-31
-9
-28
-29
-5
-23
-13
-16
-11
-21
-7
-6
-14
-3
-15
-17
-8
-25
-26
-12
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.62
-11 -0.57
-12 -0.56
-15 0.28
-16 0.28
-17 0.08
-18 0.12
-19 0.1
-2 -0.08
-20 -0.15
-21 -0.15
-22 0.18
-23 0.55
-24 0.39
-25 -0.14
-26 0.69
-27 0.43
-28 0.38
-29 0.08
-3 -0.36
-30 0.16
-31 0.23
-32 0.48
-4 -0.36
-41 0.15
-42 0.15
-43 0.4
-46 0.37
-47 0.37
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-6 -0.87
-7 -0.55
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 11 acceptor
-1 12 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-5 2 11 25 29 31 rings
-6 17 18 19 20 21 22 rings
-6 9 10 24 27 28 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02A62CAB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.972
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18342170073618417088
-10050765 1 18197774604335065796
-10299344 5 17676209057307428522
-10838868 229 17904191539429428122
-10939801 23 18337672018698925418
-11135609 12 18340197584065652192
-11456790 92 17988376948547323771
-11524674 6 17846776295391058078
-11578080 2 16986576809864691896
-11756154 5 18412255121852384144
-11756154 67 18408042897148853332
-12035758 1 18060137635463666622
-12104220 1 17775007839094900304
-12107183 9 18343584079256911074
-12645989 146 18341332313866339559
-12838862 33 18339068290902420061
-12838863 1 18339919429146452207
-13402501 40 18411986854057805397
-14117953 113 18410291372663165629
-14675019 173 18040154041403913772
-14725015 67 18335421309843856913
-14790565 3 17330275485917321860
-14866123 147 18341043103347658006
-15021287 119 17603873286795999340
-18608769 82 18411416207549584150
-21267235 1 18335707151963686665
-21304304 249 18335986462815164887
-23559900 14 18337105769351635345
-3178227 256 18341619196042903616
-335352 9 18413106160672942884
-3383291 50 18410574002421907418
-350125 39 18411700998019702820
-397830 11 18129930291784040232
-57527306 92 15267346198106770003
-6138700 20 18334859433558594835
-6371380 46 18335136522946818298
-9896288 288 18057045705281782025
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.79
-21.87
-3.78
-1.04
-25.48
-1.3
-0.06
--10.89
-7.17
--2.94
--0.49
-0.56
--0.35
-1.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1294.217
-
-> <PUBCHEM_SHAPE_VOLUME>
-342.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL249097.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL249097.sdf
deleted file mode 100644
index b0db95adf459d07e588534b94e6797bef4ccbf93..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL249097.sdf
+++ /dev/null
@@ -1,407 +0,0 @@
-25138012
-  -OEChem-10052120443D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-    0.1851   -2.8278   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9975   -2.3291    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6840    0.9937   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7910    2.4968    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4211    1.7296   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0676    4.0813    0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8725   -3.4764    0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5511   -0.3999   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5260   -1.2526    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4279   -0.9291   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7341    2.0399   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3775   -2.6346    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5156    1.2895   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2796   -2.3110   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7378   -0.7132    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2544   -3.1639   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4122    2.7832    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9683    0.1100    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6860   -1.0832    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7805    1.2759   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2168    3.3292    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9509   -1.0969   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4981    0.0826   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2605    4.3196    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1155   -2.3137    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6210    1.3011    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6762   -0.2917   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1273   -3.3135    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3595   -0.1496    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4530   -0.0670    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3596   -1.5149    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1441   -4.2412   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3632    3.3335   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0086    0.1103    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2180    2.1881   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2731    3.5676    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5638   -1.9846   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4829    0.0733   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5440    5.3637    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3908   -2.0981   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7888   -3.5526    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4993   -4.3472    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 41  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25138012
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-151
-85
-101
-73
-29
-71
-89
-64
-137
-105
-51
-56
-67
-41
-118
-79
-40
-124
-24
-135
-7
-87
-81
-115
-98
-103
-144
-47
-55
-76
-102
-93
-66
-154
-84
-106
-13
-136
-2
-110
-142
-15
-75
-150
-53
-52
-3
-11
-39
-143
-122
-112
-133
-126
-107
-34
-148
-31
-19
-33
-114
-134
-97
-96
-140
-43
-54
-16
-111
-129
-141
-146
-62
-104
-116
-63
-46
-38
-28
-78
-14
-127
-25
-91
-82
-6
-147
-68
-83
-132
-100
-59
-77
-94
-80
-138
-95
-70
-123
-152
-108
-22
-60
-130
-20
-88
-32
-145
-61
-37
-117
-149
-48
-125
-26
-90
-57
-35
-131
-72
-109
-74
-44
-27
-99
-30
-128
-58
-69
-139
-4
-86
-119
-50
-65
-12
-113
-36
-23
-49
-17
-42
-92
-5
-120
-21
-10
-153
-121
-8
-18
-9
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.53
-10 -0.15
-11 0.41
-12 -0.15
-13 0.1
-14 0.08
-15 0.14
-16 -0.15
-17 0.72
-18 -0.15
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.54
-26 0.4
-27 0.15
-28 0.15
-3 -0.6
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.45
-41 0.37
-42 0.37
-5 -0.62
-6 -0.62
-7 -0.8
-8 0.1
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 7 donor
-4 4 5 6 17 cation
-6 13 18 19 20 22 23 rings
-6 5 6 11 17 21 24 rings
-6 8 9 10 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-112
-
-> <PUBCHEM_CONFORMER_ID>
-017F935C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.1264
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18048882089311861585
-10675989 125 17035831245438981101
-10693767 8 18126819730566223703
-10906281 52 18339938003909173436
-1100329 8 18266464192230343617
-12038231 1 17834116342425468483
-12553582 1 18267604436747374684
-12633257 1 18408892832131174723
-12788726 201 18048037368065747346
-13122387 1 17618223905743787887
-13140716 1 18340210794387983432
-13402501 40 18339074887207042055
-1361 2 16969704980173338619
-13642711 20 17830142759643927581
-138480 1 18411418414471963732
-140371 6 18339644434457609504
-14081887 123 17979627945108405866
-14117953 113 18272368625225936223
-14363568 33 18050597284543437898
-14790565 3 18049164664127994852
-17093844 170 18122899829034969536
-19591789 44 18050576441236514292
-19930381 70 18194680595483019983
-20600515 1 18115315466335142390
-20642791 13 18054500309961703821
-20905425 154 18120101825218729951
-22113638 7 18341885316237185622
-23558518 356 17761499084432481316
-23559900 14 18338227275495988417
-238 59 18125427868355157943
-3680242 22 18045784481630513795
-6004065 56 18270095977846970885
-81228 2 17981905041783858664
-9709674 26 18264766739381332313
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.84
-7.42
-5.63
-0.99
-1.06
-3.82
-0.03
--3.51
--0.3
--1.35
--0.33
-0.02
--0.73
-0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.684
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL249282.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL249282.sdf
deleted file mode 100644
index 6e99e5006d0a791a92e0c88069df001749c651f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL249282.sdf
+++ /dev/null
@@ -1,415 +0,0 @@
-44442347
-  -OEChem-10052120443D
-
- 50 54  0     0  0  0  0  0  0999 V2000
-    8.7536   -1.9989    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6017    1.7526   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4215   -0.3670    0.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0871   -1.5785   -0.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3983   -1.9146   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3186    0.3037    1.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6418   -0.3065    0.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0205    1.7545    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0982    0.2965   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4971    1.9065   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1546    0.6891   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8882   -0.2714   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5630   -0.0688    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8842   -1.0567   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6973    0.8552    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0063   -0.7581   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3106   -1.3567    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6468   -2.3217   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5134    0.6024   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2741    0.5337   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2422    3.0672    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2515    1.7790   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6248    2.9953   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4289   -0.7067   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2827   -1.5694   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9918    0.2034    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6539   -1.4965   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1171   -0.5512    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5089   -0.4163    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3086    1.9906    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5619    2.3556   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2187    0.3898    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2464    0.6344    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5433   -0.4008   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0445   -1.3476   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2139    1.4472   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6258    1.5153    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1956   -1.1285    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6859   -2.0492    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9991   -3.0470    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0435   -2.8045   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9537   -0.3456   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7836    0.0014    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2596   -0.0956   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2295    4.0078    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4187   -2.2998   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2239    3.8968   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9080   -2.3025   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3956    0.8973    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3278   -2.1648   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 26  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 29  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44442347
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-28
-83
-92
-77
-85
-115
-37
-48
-63
-49
-32
-80
-46
-114
-119
-13
-54
-98
-103
-95
-38
-52
-58
-112
-44
-89
-81
-72
-40
-10
-62
-12
-25
-22
-2
-97
-110
-16
-104
-26
-59
-3
-108
-20
-14
-84
-42
-17
-23
-106
-60
-99
-4
-101
-109
-68
-102
-50
-87
-24
-30
-75
-56
-43
-71
-53
-15
-19
-88
-5
-66
-113
-67
-39
-57
-116
-69
-78
-94
-65
-76
-90
-45
-11
-70
-74
-41
-107
-82
-96
-120
-47
-79
-93
-51
-33
-73
-31
-118
-7
-64
-9
-6
-55
-36
-29
-100
-34
-21
-86
-117
-61
-91
-35
-105
-8
-27
-111
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.56
-10 -0.14
-11 0.05
-12 -0.2
-13 0.27
-14 0.27
-15 0.27
-16 0.23
-17 0.28
-18 0.28
-19 -0.15
-2 -0.36
-20 0.28
-21 -0.15
-22 0.08
-23 -0.15
-24 0.05
-25 -0.15
-26 0.16
-27 -0.15
-28 0.38
-29 0.48
-3 -0.81
-4 0.3
-42 0.15
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-6 -0.62
-7 -0.56
-8 0.32
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-5 4 5 9 12 16 rings
-5 8 9 10 11 12 rings
-6 1 3 13 14 17 18 rings
-6 10 11 19 21 22 23 rings
-6 6 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A622EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.444
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13614522961212472612
-10209105 3 18264767666899589726
-10429389 143 13398638230002925499
-10753850 27 18186515506513890772
-11135926 11 18412256230144071895
-11456790 92 17988936591333475689
-11476731 38 18114187463123419708
-11973863 73 17968372330094635064
-12144603 126 18339647845289260444
-12592606 108 18409166644912934095
-12655364 131 18199484198539723699
-12758862 56 18335418001938330609
-13673619 4 17822005415583645228
-13685833 64 18334574647040630076
-14202775 3 18114468976734516891
-14216079 64 18409449176804748134
-14347424 109 18202281450868242992
-14428016 204 12823010963358194648
-14444916 359 17312822684709872635
-15064981 194 9942937037202585768
-15131766 46 15695721572065484408
-15198563 99 16298371449690269423
-15419008 145 18340773659450037041
-16994733 274 12103578467379496247
-1754911 235 8070029964845398235
-19301679 30 18341898438179861332
-19841028 212 18260266374180639522
-20105231 36 16298389076468179419
-2026 5 18114175277695117674
-21130935 74 18198339761400374483
-21267235 1 18335422357288551108
-21365058 113 16660647396663756933
-21792934 111 18272365373556449641
-21792961 116 18114453493012579605
-23522609 53 18121813678872220852
-23559900 14 18191020312294062805
-23569917 315 18339363093337652535
-23576562 1 11026102181962824707
-25025965 108 17986104335481578823
-28498 318 18333167276035319429
-335352 9 18341619269379185805
-3383291 50 18407758140585202130
-3472631 163 9079108982684181104
-3918712 181 9583220740457285662
-3986486 107 12901542392041272006
-4112364 45 13398338131931773824
-4258327 124 11527656536176908146
-437795 160 16487248916069895975
-439807 62 18186522103541322990
-4403749 210 12319444528735792549
-5047190 47 7781214636261975382
-5104073 3 17986119732278600761
-5381727 24 18411982491041575683
-54039377 194 18261394421724259910
-5470011 282 16877950447441368022
-59682541 52 14056997197255239440
-6138700 20 18408603664883938887
-6712543 237 16774076272165828686
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-560.16
-28.24
-2.61
-1
-9.05
-1.27
-0.22
--20.46
-9.95
-2.86
--0.32
-0.69
--0.23
--1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1239.727
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL253292.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL253292.sdf
deleted file mode 100644
index ae537cae9d3c00863370cd768b16a4236afb879e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL253292.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-24882503
-  -OEChem-10062121573D
-
- 59 61  0     0  0  0  0  0  0999 V2000
-    7.4064   -2.9810    0.2722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.2742    2.3303   -0.9899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1782   -0.9858    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2369    1.1252    1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5643   -0.2869   -0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9520   -0.1755   -0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7853   -0.0728   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0475    1.2564    0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0606   -0.3997   -0.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4457    1.3059    1.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4822   -0.4190    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4165    0.9523   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8635   -0.3229    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2042   -0.8882   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4978    1.0767   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0180    0.8436    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8924   -0.7866    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5352   -1.1185   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9412   -0.2516    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2754   -0.3801   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2267   -0.9152   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6326   -0.0483    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1974    0.3359   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4213   -0.1423   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5219    0.3839    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4597   -0.3185   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0521    0.3047    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1961    1.6918    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1787   -1.4535    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1202    0.8963   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5581   -1.3738    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4996    0.9761   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2186   -0.1590    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7322   -1.1674    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2813    0.5120    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3767    1.8566   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4696    0.9324   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6944   -0.3494   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9568   -1.2630    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9198   -0.1724   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3573   -1.8741   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6002    0.1559   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4728    1.3385   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2342    1.8778   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2453    0.8821    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0722    1.8145    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.9700    0.7296    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2365   -1.5642   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2134    0.0029    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9599   -1.1842   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9315    0.3434    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7958   -0.4536   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5106   -0.8841   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7926   -0.7629   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7486   -1.3034   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1052    2.4314    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1334   -2.2487    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0298    1.9149   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2926   -0.0969    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 25  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 49  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 24  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 53  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 33  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24882503
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-10
-29
-24
-28
-4
-19
-42
-37
-3
-30
-32
-17
-44
-12
-11
-23
-25
-9
-15
-39
-26
-36
-20
-27
-22
-40
-33
-16
-38
-31
-5
-8
-14
-7
-18
-1
-34
-43
-6
-21
-41
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 -0.62
-11 0.27
-12 0.27
-13 0.27
-14 0.28
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.1
-21 -0.15
-22 -0.15
-23 0.41
-24 -0.15
-25 0.43
-26 0.12
-27 0.69
-28 0.47
-29 0.18
-3 -0.36
-30 0.18
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.57
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.37
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-7 -0.55
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-1 9 donor
-3 8 10 28 cation
-6 17 18 19 20 21 22 rings
-6 26 29 30 31 32 33 rings
-6 8 10 23 24 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-017BAD4700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.838
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.871
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 16415477164151446868
-10299344 5 18202004344147091422
-106641 1 11384114146293047105
-10674148 151 17167581601042746001
-11409948 35 18335699387080216258
-12013929 2 18333449837754728779
-12089408 11 18411419553002034487
-12559415 86 18261961747748430213
-12664476 115 17346598573354295465
-12741549 16 18413389834589526072
-13947947 74 16515684438072942993
-14251764 46 18410576192769922535
-14344974 52 11383826069978222975
-15061470 23 18409448090183615277
-15065858 18 18259984898428793291
-15347591 1 11387457731489275969
-15392192 104 11815900046296913796
-15461852 350 14548740617045444105
-15510794 2 18041002864454454955
-16664035 7 15482674572232791499
-20105231 36 16008751325269507451
-21362267 2 18338222881829743844
-21362267 313 15481844380291949190
-21792934 111 17418089936716803856
-21792961 116 18411697660882724773
-21792965 68 18336830798585133769
-232437 2 18410012148175120027
-23522609 53 17914644798448583192
-3092352 35 10737281360141876080
-335352 9 17561365106087386269
-4353968 344 17060617781968750217
-437795 160 14189282778002907007
-439807 62 18413389839737976762
-4625314 4 18187649162630354255
-5028188 123 17022904584343039083
-5219985 9 17988924483773584576
-5381727 24 11167942454811267501
-58083652 198 17917437570271372464
-6081469 158 18413389834625793029
-6691757 9 15841558509382707583
-9663363 56 18343862226113502192
-9937071 3 17967819340640085882
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-641.24
-46.56
-1.75
-1.27
-41.4
-0.29
--0.09
-0.32
--5.1
--3.98
--0.06
-2.7
--0.37
-0.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1333.359
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL253969.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL253969.sdf
deleted file mode 100644
index 1565125f235124c1c70996da3ea675ccba13d1e5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL253969.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-9811611
-  -OEChem-10052120443D
-
- 56 58  0     0  0  0  0  0  0999 V2000
-    9.3389   -1.5285    1.0808 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2789    1.0108   -1.8439 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4767   -2.6926   -0.4041 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8445    1.8327   -0.8407 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9722    1.7805   -1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9159    0.2992   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1624    1.4634    2.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9312   -1.4980    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0234    2.3006    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8109    1.6791    0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3186    0.5733   -1.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0215    0.8427    2.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6594   -2.0210    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8248   -2.6549   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5117   -3.3347   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9346   -3.7494   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4551   -0.4252    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5029    0.7712    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2161    1.3770   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3096    2.6020   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9188    1.9013   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5407    1.2725   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6335    1.0150    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6491    0.6239   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7782   -0.0665   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1287   -0.4216   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7743    1.1347    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4081   -1.7380   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1041    0.5649   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6630   -2.0679    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3589    0.2350    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6384   -1.0814    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6922   -2.2160    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8112   -1.3630    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6990   -2.4760   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1715   -2.9436    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9225   -3.1962   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0114   -4.0933    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1890   -4.7304   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0378   -3.8075   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6488   -0.7726    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4159   -0.0870    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9662    1.5410    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5703    0.4949    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7460    0.6300   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1615    1.6671   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1714    3.0226   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7678    3.3750    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9110    2.3765    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9227    1.8223    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3715   -0.9293   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8794    0.7665   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8642   -3.0982    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1075    1.0158    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1686    0.9051    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8223    0.5616    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 24  2  0  0  0  0
- 12 27  1  0  0  0  0
- 12 55  1  0  0  0  0
- 12 56  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9811611
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-74
-55
-86
-18
-49
-102
-105
-54
-44
-34
-50
-64
-85
-83
-3
-35
-24
-31
-79
-84
-87
-67
-17
-98
-95
-56
-72
-23
-27
-61
-22
-6
-65
-82
-29
-25
-77
-93
-89
-42
-5
-43
-99
-78
-45
-19
-108
-28
-103
-30
-36
-14
-12
-62
-107
-66
-37
-68
-75
-11
-33
-48
-92
-4
-53
-109
-57
-7
-8
-70
-40
-104
-88
-90
-101
-9
-41
-26
-106
-71
-81
-91
-94
-96
-10
-20
-100
-69
-58
-80
-15
-13
-76
-21
-52
-46
-47
-16
-38
-32
-39
-63
-97
-2
-59
-51
-73
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.11
-10 -0.49
-11 -0.51
-12 -0.8
-13 0.27
-14 0.27
-17 0.27
-2 0.18
-20 0.3
-21 0.69
-22 0.1
-23 -0.09
-24 0.35
-25 0.42
-26 -0.14
-27 0.72
-28 0.19
-29 0.19
-3 -0.19
-30 -0.15
-31 -0.15
-32 0.11
-4 -0.19
-49 0.37
-5 -0.57
-50 0.37
-53 0.15
-54 0.15
-55 0.37
-56 0.37
-6 -0.34
-7 -0.57
-8 -0.81
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 10 donor
-1 12 donor
-1 5 acceptor
-1 7 acceptor
-1 8 cation
-1 9 donor
-5 2 11 22 23 24 rings
-5 8 13 14 15 16 rings
-6 26 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-0095B69B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.9686
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.797
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18261393394710910907
-10670039 82 18259982700418472115
-11756154 5 17917709098309312761
-11991303 11 13046243696095633105
-12498461 61 18187357689682546258
-12522641 68 16954761062690136157
-12643181 29 18410573969121588605
-1361 4 18338800013706420014
-13782708 43 18343022203134328435
-13947920 75 17894912953800652833
-14178184 131 18130503132857863959
-15183329 4 16877940563983213187
-15352257 5 18413109459361007883
-18608769 82 18413388739725429375
-19841028 212 18195526992336625154
-208703 8 17822860905029785859
-20982279 24 17059234561538048262
-21781051 124 17703522029974172310
-23576562 1 12613906949345966466
-2747138 104 16845299323840215824
-3178227 256 17203611488355791892
-335352 9 15358273593826447352
-3711267 37 12751231528213603162
-397830 11 18271235118600222249
-4149490 64 18341608180369953466
-4169191 19 10735880547693921041
-4173938 188 18410848868593391282
-439807 62 18411701010487723743
-54039377 194 17822582698633886091
-59682541 35 17632571639924189426
-68570916 9 18335710463442124853
-8863177 126 18201435917793752801
-9962374 69 17748547035785281772
-999808 66 18131632270937159229
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.28
-28.49
-3.5
-1.6
-9.79
-2.74
--0.64
-22.13
--3.07
--7.54
-0.43
-0.47
--0.79
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1258.873
-
-> <PUBCHEM_SHAPE_VOLUME>
-355.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL256835.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL256835.sdf
deleted file mode 100644
index 0e5f2b3f2fe704d4aa8a7d318f0c1fa9d5b6bafb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL256835.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-5166
-  -OEChem-10062121573D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -6.5088    0.5076    0.1078 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6944    0.2668    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2160   -3.9776   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1166    1.2400   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5112    2.6641   -0.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1316   -1.7253   -0.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2137   -3.4151    1.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4849    0.7337   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2537    0.6778   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2654    1.5100    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6605    0.1197   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6728    0.9467    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4337    0.8982   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0456    0.5673    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7911    2.4929   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0386    1.4676   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1033   -0.7969    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4463    1.2205   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1270   -1.0870    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1302    1.4944    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1406    0.7047   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1828   -2.4291    2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1861   -2.9985   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5012    1.2537    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5117    0.4640   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1919    0.7385    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1868   -3.5386   -2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3948   -0.2995    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3244    1.6798   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7106    0.0555   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7306    1.4682    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3363    2.5705    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6022   -0.9400   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2096    0.1432   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2311    1.5514    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6170   -0.0596    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6264    1.9172   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5313    3.2369   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5323   -0.6349    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1033   -0.3256    2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6069    1.8962    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6255    0.4845   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2048   -2.7586    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0312    1.4673    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0499    0.0627   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7391   -2.9954   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0631   -2.9245   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2159   -4.4234   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5166
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-7
-13
-15
-18
-17
-8
-3
-9
-10
-4
-16
-19
-12
-6
-5
-11
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.19
-13 0.28
-14 -0.2
-15 0.04
-16 0.17
-17 0.36
-18 0.05
-19 -0.15
-2 -0.68
-20 -0.15
-21 -0.15
-22 0.16
-23 0.7
-24 -0.15
-25 -0.15
-26 0.19
-27 0.28
-3 -0.36
-38 0.15
-39 0.4
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.57
-6 -0.62
-7 -0.62
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 6 acceptor
-3 4 5 15 cation
-3 6 7 23 cation
-5 4 5 14 15 16 rings
-6 18 20 21 24 25 26 rings
-6 6 7 17 19 22 23 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0000142E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.7539
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 14492129949337323763
-10906281 52 18270418173435443396
-1100329 8 18262518224822424985
-11421498 54 17917438571278242449
-11488393 25 18122623847105633203
-11578080 2 17270036469134812064
-12035758 1 18335999647763292880
-12597179 24 18409739451595006982
-12788726 201 17761490691718368103
-13083527 12 17753592569284031323
-13692114 37 18341335612865348979
-13911987 19 17967541181056413453
-14674994 50 16844168050913702878
-15131766 46 15142394527272296582
-15209289 33 18342459248691391113
-15849732 13 17240483611478958732
-17980427 23 14273742828731652975
-19319366 153 17458058279676929552
-20028762 73 18269842068070845959
-20197701 30 18410852174699817665
-20567600 347 18337115570550848735
-20602899 9 17918279765881433146
-20642791 13 17835502092618340952
-20771845 140 17988070111482968743
-21344244 181 18130801043904120726
-21781051 124 17896342309667729827
-22224240 67 18408041823433188825
-229495 10 14708023558719065696
-22956985 138 17607518029707330506
-23419403 2 17619120145297061923
-23558518 356 17831571351144000965
-23559900 14 18336831991937273604
-23569943 247 17912660016086986654
-23598288 3 17898869095258361374
-283562 15 18336829667394966128
-3178227 256 18187939395325521857
-3383291 50 18263639564281465698
-38695281 34 18342454812190089119
-404807 14 15692413935560419574
-5080951 261 18051377895287232038
-59025328 239 16404203046772395806
-59755656 215 18410292467710773845
-59755656 520 18413102874790833038
-6138700 20 18262802861327153310
-6669772 16 18335139748488583586
-7495541 125 13686002251021504973
-81228 2 17902501924103739505
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-516.71
-10.8
-3.72
-1.71
-2.96
-5.1
--0.12
--7.02
-0.16
--0.61
-0.68
--0.01
-1.25
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1126.055
-
-> <PUBCHEM_SHAPE_VOLUME>
-283.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL258805.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL258805.sdf
deleted file mode 100644
index 04d28969cc7680dcb32b55c92f7242ca7a270a8d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL258805.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-5289419
-  -OEChem-10062121573D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    4.3496   -1.4952    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9553    1.9838   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3833    2.3143    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2919   -0.8056    1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8174   -0.6510   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1029    0.1304   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4996    1.4705    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3557    0.1488   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8069    1.5806   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0421   -0.8835   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8277    1.8481    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1997   -0.8841   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3936   -0.5231    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7824    0.8295    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6714   -0.7969   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5599   -0.7056   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6207   -0.7139    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8978   -2.8470   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4458    3.3253    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6859   -1.9057   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1255    2.8900    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8055   -1.8978   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8383    1.0879    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8920   -0.8650    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4144   -0.6716   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3872   -0.6971    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3522   -3.0657   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3197   -3.1026    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7876   -3.4851   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  9  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5289419
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-10 -0.15
-11 -0.15
-12 -0.11
-13 0.08
-14 -0.15
-15 -0.2
-16 0.08
-17 0.04
-18 0.28
-19 0.37
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-3 -0.55
-4 0.03
-5 -0.57
-6 0.03
-7 0.12
-8 -0.01
-9 0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-3 4 5 17 cation
-5 3 6 7 8 9 rings
-5 4 5 15 16 17 rings
-6 6 7 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0050B5CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.1464
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.685
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10618630 7 18409730672649653388
-10967382 1 18338797926636487934
-11471102 20 18337668727809848084
-12032990 46 18408324380087192140
-12236239 1 17918277588981697963
-12553582 1 18413103957566171022
-12670546 56 17703791444139474105
-13134695 92 18271521000487665413
-13140716 1 17836643394098773400
-13533116 47 18272370910270174755
-13544653 18 18409167718448594695
-13675066 3 18187363289702032489
-14115302 16 17604157015987033055
-14252887 29 18408885174262436864
-14576447 43 17913196843969653471
-14790565 3 17761778768408699908
-15042514 8 18050853208606931784
-15196674 1 18410855447507276853
-15375462 189 18130791208417904113
-15442244 35 18341054021074922240
-16945 1 18267020746465589172
-18186145 218 17530678823077174417
-193927 3 18335991865583466162
-200 152 18201714068181017565
-20281475 54 18343299309839376071
-20645477 70 18335696169611270894
-20871998 22 18411138022069331872
-21267235 1 18411145723119916390
-21279426 13 18263074423651298517
-21501502 16 18340211804032410280
-21501925 9 18410848859349035928
-221490 88 18408042896874130692
-22182313 1 18263060202624600476
-23175994 123 18186240645628372261
-23184049 59 18271812358120469887
-23559900 14 18334294314261476104
-26918003 58 18114176479636347267
-2748010 2 18338505366238871428
-2871803 45 18259982652334938178
-3091708 16 9065995102308658160
-312423 11 18338250279551477908
-335352 9 18194682557956143989
-33824 294 18410008884047318074
-34934 24 18197773500053353300
-465052 167 18343027713224617239
-5104073 3 18340483362082395336
-5281201 14 17821726147803016557
-573450 72 17131836477950050899
-7364860 26 18341328998351669936
-83771 10 18412825784975711880
-9709674 26 18335703853265422498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-343.75
-9.1
-2.37
-0.76
-4.02
-0.01
-0
--4.86
--0.19
--2.46
-0
-0.64
--0.12
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-767.284
-
-> <PUBCHEM_SHAPE_VOLUME>
-186.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL259850.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL259850.sdf
deleted file mode 100644
index acf870d8ebf7106242626b917b8c9938539dc9c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL259850.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-448014
-  -OEChem-10062121573D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -3.7454   -0.3970    1.1550 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8772    1.8150    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0565   -0.7958   -1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7667    1.4960   -0.3587 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -6.4612    0.5576    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7758   -1.9077    0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3523   -1.0535    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7957    0.1689   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0391    0.8564    0.4534 N   0  3  0  0  0  0  0  0  0  0  0  0
-    3.0728   -1.1520   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0652   -2.2177   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8585   -1.2095    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2295   -0.0974   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9577    0.8422    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8008   -0.2124    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1720    0.8998   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2151   -1.2025   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5371   -0.4074   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7489    0.4730    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0773    0.6798   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9857    2.8641   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9611   -2.3835   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3889   -3.1720    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7449   -2.0247    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6271   -0.0418   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5867   -2.1950    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4097   -0.2623    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2424    1.6893   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3389   -1.4459    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4728    1.2013   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0585    3.4429   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3134    2.4854   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7635    3.5483    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 20  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  CHG  2   4  -1   9   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-448014
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-13
-25
-5
-23
-30
-27
-26
-12
-8
-40
-19
-31
-41
-32
-33
-16
-15
-3
-28
-42
-37
-11
-9
-7
-29
-38
-14
-17
-36
-24
-10
-6
-18
-22
-35
-39
-20
-34
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.08
-10 -0.14
-11 0.44
-12 -0.15
-13 -0.15
-14 0.08
-15 -0.15
-16 -0.15
-17 0.69
-18 0.44
-19 0.12
-2 -0.36
-20 0.08
-21 0.28
-24 0.15
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.37
-3 -0.57
-30 0.15
-4 -0.52
-5 -0.52
-6 -0.73
-7 -0.49
-8 -0.57
-9 0.96
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 6 donor
-1 7 donor
-5 1 8 18 19 20 rings
-6 10 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0006D60E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.3543
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.804
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894915143801515129
-10554248 39 16771540652613387141
-10670039 82 16701752570359337664
-10753850 27 8862950463597618036
-11724838 91 18187927330208252263
-11858739 19 9151168736536809707
-12555020 224 9655571907819348853
-12596602 18 18187646924620038880
-12616971 3 18270669879471417167
-12633257 1 15647329810268244646
-12670543 26 12031789141620410659
-12760667 363 8790893994498243287
-12954195 1 11383848034715703955
-13533116 47 17459186287737780026
-13685833 64 7997967977055536398
-13955234 65 18264489481762729298
-1420 369 11242239741661360216
-14251740 57 13335001765320407952
-14251764 75 18045788038196614612
-14341114 176 17458062638577948342
-14366163 111 16630240350968228258
-14528608 73 16271922697231116411
-14840074 17 17775288253204301065
-15183329 4 13686305659836702131
-15188451 53 14056717967728818307
-15342168 16 18413103983409665550
-15348495 7 17530970202106090801
-15519825 34 16081938199110986193
-155225 6 18190748729081346044
-15575132 122 17346042160953203777
-16760501 71 18261678167952985389
-17810953 82 18335140921198888772
-17857418 61 11963395141436864169
-17870717 6 13110962029154507909
-1813 80 12252186238396708286
-18222031 100 8070024467366367310
-193927 3 8142090905016010910
-19784866 240 8502378844782274438
-1979834 28 18114188505624228846
-20567600 234 18114186354119594991
-20567600 247 8142084243247779001
-21150785 3 17417802942923161341
-21315764 119 13470695849225263241
-21637258 2 11458419154634949854
-221357 26 12031785851253748275
-2215653 11 11312049933805493939
-22849339 104 14836109005750262149
-23559900 14 17677628474747075646
-270888 7 18269834375889803240
-2767999 5 18059850662401367801
-2838139 119 17847056710191373512
-2871803 45 12175625079412375526
-2916195 48 18260266318240569073
-3014063 24 11674872316498624408
-312425 54 16732982024518271465
-3472631 163 18059856207504885940
-351380 3 11314025764521529760
-4340502 62 17675925386979957402
-465052 167 8070022289785936224
-5104073 3 18040718077820478643
-531348 171 8286203830308675499
-543368 44 17918270965894064913
-559249 180 11169901789412182015
-5718773 13 9367085337095556844
-59682541 52 11455893508123456433
-7970288 3 8286210443904884904
-960060 61 11743832582186443938
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-392.62
-17.58
-2.09
-1.28
-12.43
-0.53
--0.06
-12.91
--4.75
--3.28
-0.1
-0.41
--0.05
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-816.643
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL259922.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL259922.sdf
deleted file mode 100644
index 8c7e9fb72f0198315fa690e55329c31d979a1a80..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL259922.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-16730109
-  -OEChem-10062121573D
-
- 48 52  0     0  0  0  0  0  0999 V2000
-    5.6544   -0.2890   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2646    4.2999    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1546   -0.2541    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1187   -2.0242    0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2452   -1.4072    0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5042    1.0842   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2935    0.0557   -0.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1693    0.9992    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3238    3.2921    1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1059   -1.0392    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4996   -2.2333    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8963    0.0146   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7581   -0.9959   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0211   -3.5242    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3453   -1.1305   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2866    0.5371    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9944   -1.8808    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7125   -1.3186   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3883   -3.7124   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2341   -2.6096   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1385   -4.7235    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3986    1.3281   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3069    0.5374    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1826    1.0166   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5944   -0.1690   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5311    2.1193   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4395    1.3287    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5516    2.1197   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8235    2.2369    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0647    2.5164   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2965    3.8259    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3547   -2.8048    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9333   -0.1313    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7885   -2.8196    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8114   -4.7113   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2968   -2.7792   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6867   -5.6523   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3207   -4.6791   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7245   -4.7923    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6626    1.3241   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2448   -0.0600    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7773    1.8437   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6248    2.7260   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2335    1.3305    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4344    2.7339   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3104    0.9938    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7199    1.8909   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0937    4.5257   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 25  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 30  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16730109
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-64
-75
-34
-65
-73
-50
-91
-79
-5
-19
-77
-7
-70
-35
-47
-29
-10
-37
-26
-88
-42
-54
-58
-85
-67
-25
-38
-46
-44
-27
-45
-3
-21
-9
-22
-28
-41
-53
-6
-30
-69
-13
-49
-87
-81
-8
-16
-56
-23
-90
-55
-72
-14
-63
-84
-86
-24
-78
-60
-18
-39
-74
-52
-89
-66
-11
-12
-20
-83
-36
-48
-80
-32
-4
-61
-17
-62
-68
-71
-2
-43
-59
-82
-33
-31
-51
-57
-40
-15
-76
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.57
-11 0.1
-12 0.11
-13 0.41
-14 -0.14
-15 -0.15
-16 -0.02
-17 0.14
-18 0.09
-19 -0.15
-2 -0.02
-20 -0.15
-21 0.14
-22 -0.15
-23 -0.15
-24 0.47
-25 0.54
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.35
-3 0.59
-30 -0.15
-31 -0.01
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-5 -0.71
-6 -0.57
-7 -0.62
-8 -0.49
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 8 donor
-3 3 6 12 cation
-3 6 7 24 cation
-5 2 9 29 30 31 rings
-5 3 5 10 12 17 rings
-6 11 14 15 18 19 20 rings
-6 16 22 23 26 27 28 rings
-6 6 7 10 12 13 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-00FF47FD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.2329
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18260839194269821462
-10411042 1 17834959668821016654
-10673678 19 18413112770495826658
-10675989 125 18342457045747721664
-10835480 77 18409164394597737469
-10864689 126 18410865373714710084
-11112241 14 18408041836207093475
-11135609 127 18412255117129661417
-11386260 185 18200030612821049854
-12522641 68 17987239014094774638
-12677640 9 17835803375804957069
-12717326 135 15937790945411029629
-12925494 130 18338797926309953848
-13533116 47 18267867185930490479
-13878862 14 18265034882346845196
-14556957 393 17203336563710799265
-15324884 4 17972914524668184826
-15400415 2 18410576227198577002
-16120349 18 18339358566435658613
-19304671 126 17774734151168794436
-19427546 62 18410012134990115930
-1979834 28 18186805781419772620
-20691028 202 18123185964532127624
-21033648 29 18261111928623918428
-21049683 118 17676201377537132890
-21133410 127 18114177536885177100
-22122407 14 18272101452479953529
-23522609 53 17632027347419861945
-23559900 14 18041288659772756486
-23569914 2 17318124486671372653
-23845131 108 18335702784299133618
-27425 322 18272933838506407606
-3178227 256 18336541639267982194
-3411729 13 18335417976157983392
-34797466 226 18059582356242968183
-3534868 343 17487625121493161378
-394071 54 18340215102445747053
-397830 11 18334022709383590179
-4073 2 18335142029237206131
-4169191 19 18411982460254183097
-44555599 121 18058735672381935657
-5104073 3 18187367635993178723
-5109719 28 18410018762313882769
-5265222 85 17976827811210907932
-5312510 48 18413388739556747816
-552612 73 18262513694001413981
-58902169 19 17703217425896952495
-6697151 62 17467323666121695039
-6898599 12 18129658724833054079
-7808743 9 18049719922110369944
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-591.36
-19.89
-5.34
-0.99
-19.16
-0.34
--0.04
--21.19
-0.77
--11.74
-0.82
-0.85
--0.35
-2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1322.403
-
-> <PUBCHEM_SHAPE_VOLUME>
-311.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL260092.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL260092.sdf
deleted file mode 100644
index b0bbcf02f7b03ba6a99c5bb07c0f42fbb7eb9f0a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL260092.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-15941246
-  -OEChem-10062121573D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    8.8428   -0.4951    1.6666 F   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7936    0.4521   -0.0372 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9024   -1.5199   -0.2505 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1840    1.0478   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9254   -1.4777   -1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6784    0.3203    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5565   -0.9486    0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3863    0.1809   -0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7304    2.2178    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7952   -0.4134    0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4598    2.6319    1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8274   -2.1595    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6776   -2.1616   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0996   -0.8379    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6133   -0.8676    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0925   -0.2423   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0625    0.5509    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9760   -1.9436    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8749    0.1818   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1637   -0.9215    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5834   -1.9707    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4822    0.1549   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4629    1.7726    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0079    0.2479   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4860    0.0074   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6343    1.3781    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4052    0.3177   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2102   -0.3351    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9673    1.4656   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3812    1.5445   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1623    2.1184   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7088   -0.2962    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1336   -2.9983   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4169   -2.3046    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1512   -1.7092   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9047   -3.1966   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7714   -1.9301   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5217   -2.7580    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3566    1.0263   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0932   -2.8110    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0236    1.0029   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9538   -1.7650    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6702    1.6902    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8931   -1.3022    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2299   -1.2913    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0691    1.9761   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5275    2.5722    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7678    3.5173    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3012    2.0682   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1449    3.0738   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 16  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 26  2  0  0  0  0
- 10 24  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 29  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15941246
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-43
-21
-35
-5
-28
-32
-17
-37
-34
-23
-2
-29
-14
-9
-42
-15
-38
-26
-12
-36
-27
-20
-31
-1
-39
-44
-16
-22
-33
-13
-11
-25
-30
-41
-24
-4
-10
-19
-18
-6
-40
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.34
-10 -0.55
-11 -0.9
-12 0.06
-13 0.37
-14 0.3
-15 0.09
-16 0.41
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 0.41
-24 0.12
-25 0.69
-26 0.47
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-37 0.4
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.37
-45 0.15
-46 0.15
-47 0.4
-48 0.4
-49 0.15
-5 -0.87
-50 0.15
-6 -0.63
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 11 cation
-1 11 donor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-3 5 8 16 cation
-3 8 9 26 cation
-6 15 18 19 20 21 22 rings
-6 24 27 28 29 30 31 rings
-6 8 9 16 17 23 26 rings
-7 5 6 12 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-108
-
-> <PUBCHEM_CONFORMER_ID>
-00F33E7E00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.0935
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17312822667619075761
-100830 39 18411139108902422745
-10299344 5 18334293180273948460
-10391435 84 13758064221345764782
-10670039 82 18411976958543196625
-10917259 128 17773878593028875776
-11135609 99 9654992478509118065
-11135926 11 17894905231181085003
-11181472 205 18261684740170775252
-11315181 36 18334858342863572927
-11621639 183 15069451637400930631
-11719270 70 18273216409559705646
-12082328 90 18272087219048245583
-12089408 11 18409166636570555710
-12104220 1 18411133616045388069
-13885169 127 18344146985875017791
-13914758 101 18412548712862797154
-14118638 360 14836137528865366278
-14251764 46 18412262844408849190
-14671636 106 8862651400703631673
-15131766 46 16985165071822854632
-15183329 4 18113330933967768170
-15198563 99 15482406269456859241
-15347591 1 18045507667125874370
-15461852 350 18131351946785109903
-1577012 14 18333446547398693947
-16989713 51 17345747650940920847
-20105231 36 14490470877165487512
-21150785 3 11959729365622882800
-21585482 111 18042402440084029133
-21591340 7 18335137613562081791
-21792934 111 18343294882561998848
-3092352 35 18334011709672047715
-335352 9 18187365454624155782
-3633792 109 18412831266124719282
-397830 11 13768506326293218813
-4073 2 18333737931398258699
-4339292 15 16773223116047355439
-437795 160 18059281167255806850
-44280117 145 18198058281997412767
-44389302 135 18335690613380104474
-44555599 121 18335146418161194996
-44802255 64 17060616677918958285
-4516262 110 18188484684953358703
-54039377 194 10375859785269742569
-5758199 1 18186521003729106067
-59567204 34 18343021074112395873
-6201320 215 17988361451683314121
-99344 41 18413108364081524934
-9962374 69 11311765168699543098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.99
-33.8
-2.25
-0.96
-34.39
-0.32
-0.01
-9.36
-0.13
--3.15
-0.13
--0.02
--0.01
--2.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1308.039
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL260135.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL260135.sdf
deleted file mode 100644
index 832ec25dca56a4bc866f8cd018d9272dc7895cb2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL260135.sdf
+++ /dev/null
@@ -1,250 +0,0 @@
-6263849
-  -OEChem-10052120443D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-    4.0651    0.4282    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2791    2.5307   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7708    1.7456    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6048    2.8412    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1472   -1.7334   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5713    0.0694   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8968    0.4484   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1893    1.2327   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0820   -1.2813   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4342    1.7642    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9729   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6376    1.1711   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1597   -1.9461    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1589   -1.9474   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3313    1.1416    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3323    1.1422   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6350   -3.2574    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6344   -3.2588   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8725   -3.9137    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7249    1.0825    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7259    1.0833   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4223    1.0535    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0404    0.1582    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0198   -1.4503    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0212   -1.4526   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8024    1.1640    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8042    1.1651   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8203   -3.7674    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8193   -3.7700   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3803   -2.3957   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0720   -2.1535    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2427   -4.9347    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2671    1.0591    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2690    1.0605   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5073    1.0075    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1 11  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  4  2  0  0  0  0
-  2  8  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6263849
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 0.3
-10 0.54
-11 -0.07
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.31
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.27
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.4
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.26
-5 -0.88
-8 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 5 cation
-1 5 donor
-3 3 4 10 cation
-5 1 3 7 10 11 rings
-6 12 15 16 20 21 22 rings
-6 2 4 6 7 8 10 rings
-6 9 13 14 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-005F942900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.3478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.792
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-104564 63 17690009250342009652
-10871710 139 17107933330916235453
-10967382 1 18410855421821622244
-1100329 8 18337381661213356378
-11421498 54 17560809762969277345
-11578080 2 16698074918406960179
-116883 192 17979352289316814422
-12035758 1 18197238995864051682
-12236239 1 17775564213474788425
-12422481 6 18047785803647806635
-12553582 1 17042894491345723839
-12592029 89 18262228916178235817
-12730499 353 18188483559434751813
-12788726 201 18050554441839134747
-13083527 12 17757813551463074531
-13140716 1 18410577240821311251
-13583140 156 16660907959333899800
-14178342 30 18124019385613005736
-14790565 3 18267600017685586636
-15309172 13 18410294692250612257
-16945 1 18122624946632649990
-17138139 8 17698969046934301119
-19591789 44 18409446968748706131
-20028762 73 18273212002390639935
-20602899 9 16200158715726405406
-20645477 70 18193828250807280925
-20739085 24 18120678858455032088
-20905425 154 17332244200172520550
-21197605 99 18194700374319634843
-21236236 1 18050004691153611568
-21421861 104 17761782767091129689
-21524375 3 18409448089740113867
-2334 1 18411134761877937406
-23419403 2 12990322483399127709
-23558518 356 17682956948755455768
-238 59 17901066829949651493
-2748010 2 18336846228698344210
-3060560 45 18335973173611208277
-3383291 50 18121501250820562474
-34934 24 18335698373646743224
-350125 39 17689723373425435696
-352729 6 18271254931347246068
-4340502 62 18339658758974914761
-474 4 18270404880231476633
-5104073 3 18122892386732995856
-57527452 28 15682999942399120055
-6138700 20 17979359660224973622
-633830 44 18130235839250870669
-6438718 38 18057327394848212151
-81228 2 17830443243681698281
-8272917 22 18196656194803779621
-9981440 41 16624296584282098456
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.84
-6.07
-4.14
-1.16
-1.06
-4.16
-0
--4.4
-0
--0.5
-0
-0.91
-0.45
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-970.51
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL261720.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL261720.sdf
deleted file mode 100644
index a879aca4a0f25ad97e77c7c672a8313447d6d4d8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL261720.sdf
+++ /dev/null
@@ -1,548 +0,0 @@
-5330812
-  -OEChem-10052120443D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-   -6.8799   -1.3494   -0.3611 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7182   -1.9930    0.5268 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0362    0.3032   -2.5182 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1849   -1.0638    1.9514 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6645   -0.7891   -1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4962   -2.7539   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9666    1.9347    0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1784    0.6546    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1347    0.3951    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2633    0.0954   -0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2616    2.6254    0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6829   -1.0339    1.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6677    2.4531    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1323    1.1563    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4376   -0.3848   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2706    1.7126   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1467   -0.1706    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4232    0.9422   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2993   -0.9411    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5966    1.6081    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4056    1.9822    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0744   -0.3873    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5989   -0.3769   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4470   -0.2522   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0139   -0.9475    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7583   -0.7151   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3253   -1.4102    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1974   -1.2941   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2728    2.7455   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2914   -0.6285    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3000    1.3978   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2926   -1.9685    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1781    2.9310    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1643    0.8487   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5283   -0.4513    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7278   -1.7934    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4372   -0.6245   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6670   -1.8609    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2185   -1.6545    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4885    1.8629    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8431    3.4456    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 20  2  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 21  2  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 21  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  2  0  0  0  0
- 26 37  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 38  1  0  0  0  0
- 28 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330812
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-112
-190
-138
-170
-30
-234
-237
-253
-262
-230
-223
-76
-166
-152
-11
-62
-132
-8
-47
-82
-92
-260
-139
-183
-195
-197
-116
-255
-123
-153
-150
-231
-140
-25
-74
-172
-249
-39
-267
-178
-180
-71
-40
-130
-186
-213
-83
-141
-271
-91
-256
-175
-12
-38
-242
-192
-32
-221
-257
-84
-56
-215
-115
-111
-179
-196
-149
-124
-17
-43
-236
-129
-117
-247
-58
-127
-227
-110
-114
-16
-250
-90
-206
-147
-241
-265
-225
-258
-122
-154
-187
-239
-164
-151
-95
-81
-252
-243
-219
-128
-169
-134
-49
-133
-222
-121
-57
-61
-125
-27
-160
-208
-20
-86
-161
-14
-68
-200
-93
-174
-191
-159
-44
-244
-270
-89
-226
-46
-67
-143
-99
-52
-48
-171
-207
-201
-36
-220
-94
-3
-211
-45
-15
-182
-224
-177
-29
-60
-28
-72
-100
-176
-245
-87
-50
-233
-103
-232
-7
-229
-65
-188
-156
-64
-118
-248
-31
-266
-35
-102
-105
-101
-251
-26
-85
-69
-33
-120
-109
-73
-126
-193
-55
-70
-88
-136
-209
-97
-106
-59
-238
-165
-13
-210
-228
-104
-113
-199
-268
-254
-157
-263
-212
-202
-269
-6
-155
-216
-137
-131
-51
-119
-158
-5
-185
-204
-75
-189
-205
-24
-148
-145
-53
-235
-22
-240
-146
-259
-2
-261
-41
-203
-63
-246
-80
-214
-42
-21
-4
-18
-162
-217
-54
-181
-167
-23
-108
-264
-142
-163
-34
-79
-96
-194
-66
-135
-107
-37
-144
-78
-218
-19
-173
-168
-198
-10
-9
-77
-98
-184
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 1.45
-10 -0.55
-11 -0.57
-12 -0.98
-13 -0.88
-14 0.1
-15 -0.01
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.38
-20 0.6
-21 0.27
-22 0.45
-23 0.12
-24 0.19
-25 0.19
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.19
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.37
-35 0.42
-36 0.42
-37 0.15
-38 0.15
-39 0.15
-4 -0.19
-40 0.4
-41 0.4
-5 -0.65
-6 -0.65
-7 -0.58
-8 0.56
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 12 donor
-1 13 donor
-1 2 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-4 7 9 11 20 cation
-4 8 11 13 21 cation
-5 8 9 11 20 21 rings
-6 14 15 16 17 18 19 rings
-6 23 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0051577C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6419
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.101
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11671782680735370111
-10299344 5 18114185220380071539
-11524674 6 17132113555128340183
-11646440 116 17632859728375283738
-11963148 33 18340480084896708838
-12166972 35 18114184154848959149
-12236239 1 18041283167421473416
-12516196 113 18272368654963827952
-12596602 18 14045736015320196535
-13631057 29 18340205202382671161
-13668630 136 18343023263912174990
-13673619 4 18412262844261682257
-13685833 64 18272652359170931401
-13690498 29 18260263041233692453
-13782708 43 18411132572024871661
-13862211 1 18411982438477990762
-14068700 675 18413108359717881913
-14117953 113 18201715159635805647
-14123256 34 18272090504581720687
-14767858 380 18114185228711744690
-14849402 71 12822711891315695986
-14931854 50 18186798054963647027
-15183329 4 16660361463346941824
-15927050 60 17910389825618510700
-18335252 98 18131352991221681430
-18681886 176 18408882936985545112
-20028762 73 18130787875692672358
-21054139 6 18260831462658872466
-21150785 3 17385446531029249172
-21267235 1 18411985771599485265
-21315759 148 16845297081861895344
-22956985 138 17907300949517115726
-23198884 109 16225766307604668229
-23522609 53 18120406248190937749
-23559900 14 18262794211606287489
-23569917 315 18263930943526938410
-249999 5 18057315300737856448
-2747138 104 17989485208469391696
-2748736 6 8862948260295362155
-3004659 81 18260263057875419657
-312425 54 15267339626236854381
-335352 9 18409442558940906645
-3383291 50 18202561800468829783
-3663271 9 12895063016118326893
-4098825 35 17022894606790748839
-439807 62 18186523207247737035
-465052 167 18202566181144983060
-5104073 3 18131067143404346521
-5470011 282 17458349666989746567
-5718773 13 18271239525975009719
-59682541 35 17774712126617854346
-59682541 52 15864066547083601218
-6700243 42 18053690004758239812
-86090 222 17059796450254576918
-8863177 126 18338236093438120755
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-522.77
-22.53
-2.37
-1.26
-11.59
-0.63
-0.38
--14.32
-4.91
-1.59
--0.39
--1.54
--0.2
--0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1116.723
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL262433.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL262433.sdf
deleted file mode 100644
index 27d7df5276e837c1b2c6e42365bb7ef6b4daa896..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL262433.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-16043242
-  -OEChem-10062121573D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -6.0684    0.5055    2.0534 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0343    2.1808   -1.2186 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4730   -0.8794    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5264    1.1053   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4366    0.8211    1.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8111    0.7918   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2986   -0.6683   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9277   -1.2322   -1.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5951   -0.7907   -2.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5588    0.5812    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9605    0.4017    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9039   -0.1921   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1645    0.9302    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1040    1.7545   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6519   -0.4176    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7423    1.9289   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2902   -0.2430    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1612   -0.1951    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8185   -0.7390   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1105    0.2405   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5515   -1.5594    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2712   -1.0146    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5966    0.2213    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1940    0.9661   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6530   -0.8415   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4742    0.4213   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7423   -2.9101    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0849   -1.1671   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7979    2.5424   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9915   -1.3381    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4020    2.8481   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3465   -1.0616    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7808    1.9857   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4663   -1.6248    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7626    1.7153   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6565   -1.2525    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3317    0.9808   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7537   -3.2929    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5759   -2.8664    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0434   -3.6296    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9570   -1.5703   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5882   -1.1969   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7355   -0.4394   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 19  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 34  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 36  1  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
- 27 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 28 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16043242
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-16
-8
-13
-5
-15
-6
-14
-7
-11
-12
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 0.18
-10 0.05
-11 0.23
-13 0.12
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.3
-19 0.41
-2 -0.19
-20 0.12
-21 -0.14
-22 -0.15
-23 0.69
-24 0.19
-25 -0.15
-26 -0.15
-27 0.14
-28 0.47
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.37
-36 0.15
-37 0.15
-4 -0.55
-41 0.15
-42 0.4
-43 0.4
-5 -0.51
-6 -0.55
-7 -0.57
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 9 cation
-1 9 donor
-3 7 8 28 cation
-5 1 5 11 12 18 rings
-6 10 13 14 15 16 17 rings
-6 20 21 22 24 25 26 rings
-6 7 8 12 18 19 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-23
-
-> <PUBCHEM_CONFORMER_ID>
-00F4CCEA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.6255
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.022
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14405178474390762986
-10076449 9 15791736313518485545
-10299344 5 18202567280429562294
-10319926 262 16343697742444917539
-10391435 84 17967815007028140088
-11135926 11 17967816028988198739
-11315181 36 17703792535709987753
-11524674 6 15123789600239108789
-11991303 11 17240773929198045354
-12082328 90 18113899351968334797
-12166972 35 18272370888790486136
-12236239 1 18201721769268499393
-12516196 113 18273495672137369016
-13533116 47 18334577924269345896
-13668630 136 17822012021179847811
-13782708 43 17918269853170331818
-14068700 675 17917993888326147184
-14251764 18 18272373074854219658
-14347332 77 18339921515941083312
-14856354 85 17418096537902039845
-150020 25 16805318890220123870
-15119646 104 18341613685816445822
-15183329 4 18409728469732616874
-15198563 99 17240757329138371364
-15348495 7 14907885120231609410
-15352257 5 16773803580228264246
-15419008 47 16443343195430787500
-15419008 91 16226605316085597452
-15716309 27 18341615901528602937
-1577012 14 18342745100355483320
-15849732 13 16588027930614128854
-17093844 174 15051733071706185531
-2026 5 18125445203725243606
-21315759 40 18201723938110751128
-21792961 116 16732699428555174033
-22956985 138 17413887431746336726
-23035841 295 17847062194458123199
-23081809 10 18342181063701515600
-23522609 53 18127721333615920784
-23559900 14 18042126616508546769
-23569943 247 18337948970205558619
-23576562 1 17024028353866949439
-3418910 222 15841554123930305816
-4325135 7 18131353007409637582
-504579 68 18187938300503890038
-5219985 9 18272370875467734089
-5364581 5 15050863430321932931
-54039377 194 18270682099808830751
-59682541 35 13254793568931655903
-5969126 39 18334009471941449645
-9831232 110 17559689334930131766
-9953998 17 14549019897415101495
-9962374 69 18334568041692665706
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-537.05
-25.26
-1.82
-1.51
-18.15
-0.27
-0.06
-9.11
-2.05
-2.64
-0.07
--2.97
-0.26
--3.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1178.897
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL262623.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL262623.sdf
deleted file mode 100644
index 53aadf5719c26591dbf28485275c91a38317736f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL262623.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-10705154
-  -OEChem-10062121573D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-   -1.8593    2.1225    0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1840   -0.4476    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7115    0.7894    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6298   -1.5738   -0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5580   -2.6843   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3749    1.8816   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4758    2.4908    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6997    0.4585   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1349    0.0732   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3532    0.8578    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5763   -0.2940    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2909   -1.4743   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0683    0.7053   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5297   -0.9151    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4132    0.3445   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8746   -1.2757    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8163   -0.6459    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2727   -0.4127   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2754    2.4946   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1225    1.8890   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1244    2.1991    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4080    3.5832    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5514    2.8589    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7897    1.4501   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8158   -1.4141    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1456    0.8278   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1891   -2.0459    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8632   -0.9281    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3530   -0.4390   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0935   -3.5311   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6591   -2.7540    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  8  2  0  0  0  0
-  2 11  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 18  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 18  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10705154
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.87
-10 0.41
-11 0.18
-12 0.41
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.47
-2 -0.63
-23 0.4
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.4
-31 0.4
-4 -0.62
-5 -0.9
-6 0.06
-7 0.37
-8 0.3
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 5 cation
-1 5 donor
-3 1 3 10 cation
-3 3 4 18 cation
-6 3 4 10 11 12 18 rings
-6 9 13 14 15 16 17 rings
-7 1 2 6 7 8 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-00A3590200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.6611
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.813
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18410574002795641535
-10616163 171 18411140233988571574
-11046707 91 18412262835011825528
-11578080 2 17969476325922138348
-12107183 9 17615403667541123762
-12236239 1 18113902641633663134
-12403814 3 17748826289572953293
-12553582 1 18339920514802136231
-13140716 1 18269842067922633385
-13862211 1 18341327868838698087
-15099037 51 18411133641608807191
-15196674 1 18409730676912829133
-15375462 189 18260268559596351880
-15415430 112 18410580625397867670
-15536298 74 18270679899783021352
-15669948 3 18411980260782027966
-16752209 62 18337939100554502913
-16945 1 18342741775739631113
-17804303 29 18272651263906752809
-17977361 122 18409441471201077803
-18186145 218 14418136222955462812
-19422 9 18334014965214468650
-19862831 5 17821727243251817490
-200 152 18186801374724979224
-20281475 54 18336542725382933546
-20291156 8 18337109063495715688
-20510252 161 18129945550869380496
-20645477 70 15357972318781529498
-21029758 27 18261681449619040925
-21267235 1 18408895043796914171
-21634736 98 18263368143395095028
-221490 88 18046071728663624163
-22646028 28 18334293154419930562
-2297311 6 18201450163968171620
-232386 152 18341053007441353229
-23366157 5 18045215200663968532
-23402539 116 18272643533250391853
-23463225 33 18335419036978150854
-23557571 272 18059581256958115316
-23559900 14 18343580759515943800
-335352 9 18411982455985154685
-34934 24 18339358694625418036
-4214541 1 18410292467647197140
-474 4 17459762599941042476
-5104073 3 18411703217963582825
-559249 180 18116144468428104010
-57096353 35 18186812395890616556
-573450 72 18337384950952102618
-67856867 119 18261953068068170804
-7364860 26 17983576591568855129
-9709674 26 18340776957372801846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-345.53
-8.63
-2.26
-0.83
-3.64
-0.26
-0.02
--2.71
--0.36
--1.4
-0.13
-0.54
-0.03
--0.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-756.289
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL264406.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL264406.sdf
deleted file mode 100644
index 0347298c5eb3b4de3cbc377de71ee78cf43b1f49..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL264406.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-4877
-  -OEChem-10062121573D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    2.1284    0.8353   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8929    1.2316   -0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3216   -1.1818    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8635   -3.1371    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4502   -3.0111   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1889    1.8102   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2238   -0.5037    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3245    1.4433   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7391    1.8428    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7480    3.2546   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9591   -1.0214   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1870    0.0964   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2154    0.1213   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2186    0.3168    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7966   -2.3909    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5744    0.3287   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5441   -0.0601   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9062    0.5008    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8870    0.1449   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8774   -0.0481   -2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0429   -2.4953    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5778    0.5242    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9160    0.6935    2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2492    0.7051    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1110    2.2071   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8069    0.4936   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9467    1.3603   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2075    0.8978    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5024    2.6217    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9399    2.0514    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5837    3.9589   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3659    3.3220   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9560    3.6016    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7728   -0.2128   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8812    0.5008    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9224    0.1504   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1328   -0.1894   -3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8761   -3.1222    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6266    0.5372    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2632   -2.4807   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5248   -4.0094    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6612    0.8347    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0348    0.8553    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  2  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 15  1  0  0  0  0
-  5 40  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4877
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 0.31
-12 0.23
-13 0.05
-15 0.41
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.15
-21 0.47
-22 -0.15
-23 -0.15
-24 -0.15
-3 -0.57
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-5 -0.9
-6 0.26
-7 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-3 1 3 7 cation
-3 3 4 21 cation
-4 6 8 9 10 hydrophobe
-5 1 2 7 11 12 rings
-6 13 14 16 17 19 20 rings
-6 14 16 18 22 23 24 rings
-6 3 4 7 11 15 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0000130D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.0304
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.052
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18044118914835765380
-11640471 11 17989212555250219417
-11725454 13 16880996106780647485
-12160290 23 17688023528712189822
-12236239 1 17917705782240995647
-12390115 104 17977396258832945644
-12553582 1 18194399988042600662
-12644460 14 18335143068439475890
-12788726 201 17560227172062391807
-13009979 54 17702934842755849366
-13134695 92 18116707409744182714
-13140716 1 18336255838874336082
-13583140 156 18341341050188236393
-13911987 19 18116713108812799244
-14341114 328 17988659488665315195
-14739800 52 16629091413373405258
-14787075 74 17769654531796097407
-14955137 171 17986125002298807630
-15309172 13 18262240031205697932
-15534591 1 17845946233047620245
-15842332 3 17917419909181065263
-16752209 62 16486965181729085557
-17138139 8 17625228160333926207
-1813 80 17840878378113892598
-18186145 218 18412824715866673572
-18219364 16 18188486998822555204
-18915476 22 18186799153931605095
-19049666 15 17314782997682082669
-204376 136 18263365948366230196
-20510252 161 17619345854681489010
-20600515 1 14397635588105815013
-20645477 70 18187634774168276319
-20715895 44 17266954126496182505
-20739085 24 18336558109734572988
-21033648 29 17895183411606448652
-21120745 212 10867792427801105058
-21618674 53 17703520981627611137
-21756936 100 17987252186205465848
-22079108 93 18199194060650035777
-22112679 90 17560507426687686101
-23419403 2 17822298911756890435
-23557571 272 16588311544684604205
-23559900 14 16081648855627795446
-23598291 2 17988084383068086005
-283562 15 17617092955446359954
-350125 39 18118969337233066294
-38570 142 17985855776426452380
-392239 28 17912651503492883259
-4340502 62 18339654429426314603
-458136 41 18334022704750810982
-469060 322 17679863992624240487
-474 4 18341613762777567632
-48014 12 15885999995709449793
-57527293 21 17168433764992138673
-59755656 520 18270131235032796700
-602551 16 15574716889073966128
-6034566 193 17827926444376002276
-6049 1 17458911426999694053
-633830 44 18200603612908454580
-7097593 13 17699571346871867019
-7615 1 17917699176486472189
-77492 1 17917702479421759591
-81228 2 17251462479773877898
-8272917 22 18339935800906987545
-9981440 41 16336362033067664832
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-469
-8.38
-2.85
-2
-1.63
-1.45
--0.14
--3.78
-1.34
--4.23
-0.46
-2.67
--0.49
--1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1050.338
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL26501.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL26501.sdf
deleted file mode 100644
index 1be834fa7b195663b0da8d5f6db645d0a815f944..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL26501.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-127757
-  -OEChem-10052120443D
-
- 62 67  0     1  0  0  0  0  0999 V2000
-    0.0906   -3.0999    2.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2056    0.2258    3.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2610   -1.3127   -0.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4380    2.5226   -0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7744   -1.5997    3.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7065    2.9344   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5920    0.6210    0.9661 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3385   -0.0834    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4170   -0.3620    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6370   -0.8983    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6184   -0.9431   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3520   -1.3978    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2361    1.8914    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3996   -2.0588   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1880   -2.1292   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6257   -1.1954    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5768   -2.6721   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8851   -2.8448   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5336   -0.2114    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7665   -2.1069    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4983   -3.3753   -3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8079    0.8980    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7153   -3.4625   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1351    3.7486   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3511    2.8402    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2935   -0.4621    2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7288    0.9616   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1954    2.1283    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6451    2.2482   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6278    0.0431   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4187    2.6637   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3073    4.3083   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4078    0.4446   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3033    1.7354   -2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1684    0.8854    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6353   -0.7620    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6557    0.6522    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3472    0.0784   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7248   -1.1912    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1197   -1.8393   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5361   -0.2171   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5775    1.6491   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6647    2.5671    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5191   -2.6085   -3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8390   -2.9220   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6103   -3.8607   -4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5406   -4.0144   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0511    4.1802   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6459    4.5047   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4792    3.5227   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8376    1.9510    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8509    3.3886    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1787    3.4647    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0972   -2.0163    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4397    2.4926    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7231   -0.9663   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3420    3.6669   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5417    4.5877    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1862    4.9462   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9033    4.3946   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1030   -0.2596   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9187    2.0260   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 28  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-127757
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-13
-6
-2
-16
-10
-8
-5
-11
-15
-7
-3
-4
-14
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.33
-11 0.26
-12 -0.05
-13 0.27
-14 -0.15
-16 0.06
-17 -0.15
-18 -0.15
-19 0.06
-2 -0.57
-20 0.62
-21 -0.15
-22 -0.05
-23 -0.15
-24 0.27
-25 0.27
-26 0.62
-28 -0.3
-29 -0.15
-3 0.05
-30 -0.15
-31 -0.15
-32 0.26
-33 -0.15
-34 -0.15
-4 -0.81
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.49
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-6 0.05
-61 0.15
-62 0.15
-8 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 3 10 12 14 15 rings
-5 5 16 19 20 26 rings
-5 6 22 27 28 29 rings
-6 14 15 17 18 21 23 rings
-6 27 29 30 31 33 34 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0001F30D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.6165
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.165
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17559139699138067147
-10483366 6 17911825491039979164
-107951 10 17969809499129182428
-11093857 51 17987796285531341461
-11445158 3 16950269690412351338
-12160290 23 17772177863721833555
-12788726 201 17839438318560332415
-13617811 41 17626648755374768927
-13965767 371 17911485771795314155
-14279260 333 18115043991176342500
-14918310 93 15457949501518578184
-15082195 135 18200585888248006133
-15210252 30 17042063264633821637
-17899979 19 17911817781985912550
-17921350 177 17971746675525001413
-19319366 153 17967819344534405256
-20739085 24 17679561382091991434
-20764821 26 17036696548395179453
-21756936 100 18042416900842697240
-21860390 5 17971740087213597091
-21987440 362 17769923589896067168
-22149856 69 17702941424244055489
-23559900 14 17842273663006846383
-26353 1 17049383843142517407
-3027735 51 17127087558343426484
-4066623 53 16610255314547777261
-469060 322 16109536190250137790
-46939830 39 15725302458498120724
-5081480 168 17479766835165701461
-513532 50 16987419916150686189
-57527585 103 16600127231470437400
-57527585 21 16605208096040155164
-5895379 119 18056462070949972536
-6523845 18 17704081698562016187
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.04
-7.97
-5.08
-3.52
-5.08
-1.06
--2.03
-8.45
-2.89
-1.77
-3.54
--3.09
--2.91
--1.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1501.383
-
-> <PUBCHEM_SHAPE_VOLUME>
-356.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL265315.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL265315.sdf
deleted file mode 100644
index 238d01bc51ac5f96c9ac3113e1ac95f406bb79cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL265315.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-9910164
-  -OEChem-10052120443D
-
- 60 61  0     1  0  0  0  0  0999 V2000
-    2.8724   -4.6478    0.9380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.7046   -2.3456   -1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4533    1.0047   -0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4319   -1.0519   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9367   -1.7605    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0562    0.7713   -3.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6040    2.0396    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9858    3.8104   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5443    3.6477    1.8337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4452   -1.5155    0.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.1016   -2.7114    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0302   -3.2667    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5172   -2.0180   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7759   -1.9154   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3878    0.2156   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5791    0.5955   -1.8248 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.2472   -2.0969    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1499   -0.8522   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2318    1.8786   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8927   -3.1869    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5496    0.2815   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1340    1.6386   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4358    1.5230   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4846    1.3507   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6164    1.7047    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3176    1.1290    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4494    1.4827    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8000    1.1949    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3375    3.1003    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2112   -0.7101    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3905   -3.4610    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7014   -2.3695    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8511   -3.8608    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4639   -3.9041   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7243   -2.2142   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4109   -1.6088   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3428   -0.1807   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1428   -2.4779   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8780   -1.4023    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1311   -1.1264   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3166   -0.4970    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8383    2.3372   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4823    2.6379   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0381   -2.8466    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8645   -3.4840    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5674    0.5653   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3962   -0.0683   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8061    1.0628   -3.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7203   -0.1221   -3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4080    1.2619   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9600    2.2779   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8993    1.2937   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5663    1.9285    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3690    0.9039    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0465    1.5337    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4485    1.0217    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5374    4.6316   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9401    3.5448   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1151    4.4762    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1307    3.2349    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 15  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 48  1  0  0  0  0
-  6 49  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 29  1  0  0  0  0
-  8 57  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 59  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 53  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 54  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9910164
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-105
-30
-48
-103
-64
-78
-8
-18
-79
-88
-65
-39
-89
-83
-29
-23
-33
-75
-82
-91
-47
-59
-73
-25
-44
-61
-20
-97
-42
-101
-98
-104
-35
-22
-58
-27
-77
-95
-16
-70
-41
-85
-46
-34
-50
-100
-54
-4
-108
-76
-45
-67
-80
-99
-62
-43
-92
-87
-26
-37
-74
-90
-69
-21
-110
-55
-38
-81
-66
-17
-102
-31
-68
-3
-93
-51
-56
-86
-9
-72
-109
-107
-32
-84
-28
-96
-11
-10
-106
-15
-2
-5
-71
-6
-52
-13
-19
-49
-7
-94
-36
-14
-12
-63
-60
-57
-24
-53
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.29
-10 0.36
-13 0.3
-14 0.57
-15 0.57
-16 0.33
-17 0.3
-19 0.14
-2 -0.57
-20 0.29
-22 -0.14
-23 0.25
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.55
-3 -0.57
-39 0.37
-4 -0.66
-48 0.36
-49 0.36
-5 -0.73
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.4
-59 0.4
-6 -0.99
-60 0.4
-7 -0.7
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 8 donor
-1 9 donor
-4 7 8 9 29 cation
-5 4 10 11 12 13 rings
-6 22 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0097379400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.977
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.802
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17604716714787472643
-10838868 160 18056754562270170600
-11045977 3 17387704799485948091
-11135609 201 18198338653409407080
-11578080 2 18341057409935916570
-12390115 104 18266748059514121412
-12422481 6 17821736056382401261
-12788726 201 17418101962119142464
-13583140 156 16807285792221637067
-14251764 75 18341054124671452736
-14429115 67 10665233648079637944
-14787075 74 18271527494947111361
-14955137 171 17539126155949800530
-15021287 119 18053374401491255023
-15119646 57 17917432089608303957
-15297060 5 18043554848728703620
-15324884 4 17242437331487090590
-1768 85 18335141934188457395
-19309040 13 18131354137297682420
-19438510 23 17988357182902286712
-20609170 109 15941751699120262984
-21033648 29 17459178612493753772
-21307412 95 8572787167626773624
-21401589 2 18335698394472811088
-21987483 16 18113905979240816123
-22122407 14 18125164827669018169
-23559900 14 18265035974044803490
-283562 15 18049435139144554742
-392239 28 18193849145886239131
-469060 322 17313662775848606087
-5104073 3 18261386793551340210
-5252454 2 18261402148006338046
-57307002 103 18338806606597510834
-9981440 41 18116699906700165146
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-557.05
-14.36
-5.28
-1.92
-0.17
-1.29
-0.35
--14.93
--5.73
-10.26
--1.96
--2.04
--0.95
--0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1129.22
-
-> <PUBCHEM_SHAPE_VOLUME>
-323.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL266255.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL266255.sdf
deleted file mode 100644
index e764d7308227e8479830c6b9b7d8777089d41f81..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL266255.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-10450849
-  -OEChem-10052120443D
-
- 44 48  0     0  0  0  0  0  0999 V2000
-   -2.2724   -4.0943    0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2744   -4.0934   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4410    1.2763    0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4408    1.2768   -0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0012   -4.5028    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6935    2.4634   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6916    2.4656    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7161    0.0514    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7160    0.0517   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3969   -1.1805    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3971   -1.1800   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6789   -2.3516    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6797   -2.3514   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8443    1.4567    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8439    1.4575   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1263   -3.7418    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1281   -3.7413   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6403    1.4622    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6439    1.4598   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4689    1.6345   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4644    1.6388    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0211    1.6404    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0244    1.6385   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8498    1.8129   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8449    1.8175    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6258    1.8158   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6248    1.8173    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2091    3.3817   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6163    2.4848   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2067    3.3825   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6141    2.4930    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4690   -1.2214    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4693   -1.2207   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0016   -5.5167    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1820    1.3274    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1890    1.3223   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8820    1.6287   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8744    1.6354    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6254    1.6427    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6317    1.6383   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3209    1.9479   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3129    1.9551    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7009    1.9542   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6997    1.9559    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10450849
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.09
-13 0.09
-14 0.1
-15 0.1
-16 0.54
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-3 -0.57
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.49
-6 0.37
-7 0.37
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-5 5 12 13 16 17 rings
-6 14 18 20 22 24 26 rings
-6 15 19 21 23 25 27 rings
-6 3 4 6 7 8 9 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009F77A100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.6841
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.866
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18121471786810993192
-10190108 129 18266468783877423951
-10815517 723 17982179121571132135
-1100329 8 18339361843079604210
-11719270 70 18337101281463745105
-12553582 1 17617659204203611990
-12597179 24 18343871026111017542
-12643181 29 18411703193464987028
-12788726 201 17686061995572614792
-13004483 165 17617373330441691242
-13052359 8 18337388360929476936
-13140716 1 18410575046040515810
-13726171 33 18051151468902261624
-138480 1 17762056536458264582
-13911987 19 18335142003209420525
-14790565 3 18410859858175303020
-14866123 147 18267306606519623746
-15230672 131 18408328779479200574
-15439362 3 18338232635889214060
-15664445 248 17481436975747543263
-15927050 60 18413109450491946919
-16752209 62 18193830672978717050
-17138139 8 17770745157415918919
-17913733 40 18341065046762211521
-1813 80 17410497585245852063
-19427546 20 17975142242879472044
-19591789 44 18410867554756457102
-20028762 73 18056201504259297991
-20554085 129 18058145320020071408
-20642791 105 18265046027718399504
-20642791 268 17482836658507686377
-20739085 24 18118981203679715665
-20775438 99 18200580432943883911
-21033648 29 18339344323370583576
-21781051 124 18115330928591668152
-21796203 349 17475267629068582619
-22182313 1 18266482999369561919
-23559900 14 17760356704883992257
-23569917 315 18412541011459811334
-283562 15 18124307465991175207
-3027735 51 18198340847842925839
-3091708 16 9408862401577081779
-340366 18 18187933944869936396
-3759504 43 18410009982963074341
-4409770 3 18121209042018192383
-5385378 56 18339651027385221201
-563151 74 18054823644649531649
-59755656 520 18412544323047862388
-6669772 16 18341334405530814934
-6673363 416 17258784716526975238
-6679774 75 18041274366950089530
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-10.22
-5.58
-1.08
-0.01
-9.86
-0
--12.39
-0.01
-0
-0
-0
--0.69
-0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1191.027
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL266487.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL266487.sdf
deleted file mode 100644
index 96b7bb76fc68afe03aad0cba088180a1e0887c5c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL266487.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-2399
-  -OEChem-10052120443D
-
- 38 42  0     0  0  0  0  0  0999 V2000
-   -2.2883   -3.1497   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2891   -3.1512   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9511    0.4269    1.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8777    0.4651    2.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0025   -3.4971   -0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6819   -1.5791    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6636   -1.5850    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5981   -0.6146    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5680   -0.6119    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1367    0.5274   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1452    0.5055   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9822    1.1632    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9613    1.1630    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1291   -2.8207   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1259   -2.8270   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1173   -0.6492    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0394   -0.6079    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9856    1.0829   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0496    1.0205   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6870    2.3315    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6894    2.3142    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6843    2.2511   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7723    2.1713   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5214    2.8641   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5789    2.8066   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9709   -1.3402    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8550   -1.2707    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4689    0.6496    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3649    0.7102    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0080   -4.3873   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3383    0.6171   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4264    0.5370   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3387    2.8094    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3176    2.8095    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5717    2.6839   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7023    2.5728   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0546    3.7709   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1314    3.6992   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 20  2  0  0  0  0
- 13 21  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2399
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-9
-10
-3
-2
-6
-5
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-12 -0.15
-13 -0.15
-14 0.62
-15 0.62
-16 -0.3
-17 -0.3
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.27
-29 0.27
-3 0.03
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 0.03
-5 -0.49
-6 0.06
-7 0.06
-8 -0.05
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 3 8 10 12 16 rings
-5 4 9 11 13 17 rings
-5 5 6 7 14 15 rings
-6 10 12 18 20 22 24 rings
-6 11 13 19 21 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-0000095F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.9182
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17983050913293863561
-10871710 139 17901675087223174157
-11221954 11 18114181874353121877
-11582403 64 16593607810881327629
-11640471 11 18188480406248034024
-12035758 1 18049707534924139282
-12156800 1 11156586823136460235
-12173636 292 18271529813538692317
-12403259 327 16951967237359616233
-12633257 1 17313377864460786937
-12788726 201 18124861602792453295
-128993 33 18335714874288822944
-13009979 54 17613404038374871466
-13134695 92 17691401906473184711
-13149001 5 17985567575219889390
-13583140 156 17271985843970590744
-13681431 1 17552936030536453206
-13911987 19 17692558627018462526
-13965767 371 18334285457875972544
-14251751 93 18262809578655991500
-14713325 29 17612064816005847414
-14840074 17 18047207507712412529
-14856354 85 16588030147571472080
-15131766 46 13222249915095507519
-151778 21 18268168490491735881
-1601671 61 18191023409650817850
-17357779 13 17404577779933923262
-17492 54 18046040908642985863
-18981168 100 18341338828872148206
-20715895 44 17899942055635411911
-21475661 188 17536580812765416205
-21860390 5 17832412103956327165
-21987440 362 17898574168755927828
-22907989 373 18124297557305847277
-23419403 2 16603584882344783930
-23558518 356 18409438181393831363
-23559900 14 18048043974052567345
-238 59 18194955241377113461
-25222932 49 15039540647037196341
-350125 39 18342465845476444511
-35225 105 17986661769645750709
-469060 322 17905900519246851435
-474 4 18194390096748586265
-5252454 2 18270701846897001608
-57527585 103 15515611894779209280
-5845 1 10830327492317632678
-6287921 2 18196369222057680549
-7097593 13 17023454257740139504
-81228 2 17692821797007398466
-9862522 239 18261668268322387052
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-6.49
-4.32
-1.82
-0.06
-2.13
--0.46
--6.42
--0.75
--0.08
-2.27
-0.04
--0.26
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1127.893
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL266969.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL266969.sdf
deleted file mode 100644
index de60387d071631c2b257ec34087eb9194026bd2f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL266969.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-10450005
-  -OEChem-10062121573D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    4.2797   -2.3349    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3040    2.2835    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9936   -1.4190   -0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9788    1.4220   -0.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6927   -0.0278    0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0803   -2.8671   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0306    2.8717   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0318   -3.4075    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3534   -3.3125   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2928    3.3479   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9693    3.4101    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3070   -3.1090    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6240   -3.0142   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5702    3.0798   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2513    3.1417    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5521   -3.5878    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4846    3.6507    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1900   -0.7261   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2258    0.7007   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4001   -1.4350   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4152    1.4138   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5614   -0.7108   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5688    0.6776   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9350   -1.1698    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9471    1.1221    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2517   -3.2885   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1949    3.2748   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1757   -3.0175    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8996   -4.4966    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2999   -4.3939   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4208   -2.8303   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3717    2.8676   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2135    4.4278   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8112    4.4959    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1236    3.0001    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3834   -2.0308    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2537   -3.5965    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4884   -3.4398   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7929   -1.9323   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7646    2.0021   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4242    3.5262   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1865    3.6272    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3534    2.0656    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5464   -4.6836    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4483   -3.3001    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4525    4.7461    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3873    3.3842    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8556   -0.8959   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8471    0.9064   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4631   -2.5163   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4883    2.4932   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6956   -0.0330    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 51  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10450005
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-30
-21
-29
-9
-10
-2
-28
-5
-27
-32
-26
-14
-4
-25
-18
-34
-22
-6
-3
-23
-17
-33
-16
-19
-13
-7
-12
-11
-24
-31
-15
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.57
-18 0.1
-19 0.1
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.09
-23 0.09
-24 0.54
-25 0.54
-3 -0.87
-4 -0.87
-48 0.4
-49 0.4
-5 -0.49
-50 0.15
-51 0.15
-52 0.37
-6 0.37
-7 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 22 23 24 25 rings
-6 18 19 20 21 22 23 rings
-6 6 8 9 12 13 16 rings
-6 7 10 11 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-009F745500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.2021
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18192122976738649034
-1100329 8 17759512284033069546
-114674 6 17182241127656744745
-11578080 2 17345169285415683890
-12160290 23 18338818748484991069
-12166972 35 17554890245695424927
-12553582 1 18049725419109911190
-12788726 201 18263633121244367802
-13004483 165 18339636866477236435
-13052359 8 18337387123957614797
-13134695 92 17834673073424871407
-13140716 1 18266743665102876123
-13540713 4 18201719544955351534
-13540713 5 18259983774186253948
-138480 1 16537638060200578845
-13965767 371 17768013888232124211
-14178342 30 18336809954285309602
-14866123 147 18119804720920144970
-14955137 171 17544492202679933526
-15927050 60 18050284765443878934
-16728300 4 16379716369261270354
-17138139 8 17839699809254889973
-17980427 23 17271183225898877771
-1813 80 17910131418278099254
-19427546 62 18266179418318108789
-19591789 44 17474386873041364870
-20028762 73 17912349936463814063
-20739085 24 17544477913049550216
-21033648 29 18047174268951102452
-21041028 32 18192435396612043191
-21049683 271 17395577650184614053
-21133410 62 18116693173008720415
-21641784 216 17971484133107224612
-2255824 54 17476638672585693437
-23558518 356 18335699429907998158
-23559900 14 17256235468272312843
-23845131 108 18267304218866064305
-283562 15 18193271030393077032
-3091708 16 9274868218013551501
-3178227 256 17761224219357555472
-3383291 50 17328303542104770674
-352729 6 18270396088401610934
-3886686 26 17904441214409114298
-5104073 3 18337655466158653194
-59025328 239 17412152710769908663
-6004065 56 17691108757833853359
-7164475 11 18409727409044110414
-79837 15 18196088850365254009
-81228 2 18333726948759836662
-86090 222 16529255512964547953
-9777508 108 18411415081561323176
-9981440 41 16910257448739264768
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-7.7
-6.74
-1.19
-7.64
-0.32
-0.19
--0.3
-0.93
--9.67
-0.88
--1.2
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1047.066
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL267019.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL267019.sdf
deleted file mode 100644
index 602b3d93bec02450386f875dadea5904f9011c40..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL267019.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-10406267
-  -OEChem-10052120443D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.1774    4.1837   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1787    4.1820    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6934   -2.3586    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6932   -2.3591   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3406   -1.1531   -0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3399   -1.1536    0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0007    4.5881    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6546    2.4373   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6552    2.4369    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6655    0.0685   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6650    0.0681    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3438    1.2673   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3439    1.2665    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0806    3.8285   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0816    3.8279    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6724   -1.4530   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6718   -1.4535    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3076   -2.4980   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3069   -2.4984    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4311   -0.7225    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4310   -0.7230   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6500   -2.8008   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6493   -2.8012    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7736   -1.0251    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7736   -1.0257   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3831   -2.0644    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3829   -2.0648   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3549    1.3030   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3549    1.3018    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7555   -1.9129   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7546   -1.9134    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    5.6020    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7504   -3.0817   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7494   -3.0821    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9880    0.0693    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9882    0.0688   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1132   -3.6125   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1124   -3.6128    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3377   -0.4535    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3379   -0.4541   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9497   -3.1032   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9493   -3.1036    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3 26  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10406267
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-10
-16
-12
-14
-2
-7
-8
-6
-3
-9
-11
-5
-13
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.1
-11 0.1
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 0.1
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.08
-28 0.15
-29 0.15
-3 -0.53
-30 0.4
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.53
-40 0.15
-41 0.45
-42 0.45
-5 -0.6
-6 -0.6
-7 -0.49
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 7 8 9 14 15 rings
-6 16 18 20 22 24 26 rings
-6 17 19 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-105
-
-> <PUBCHEM_CONFORMER_ID>
-009EC97B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.5863
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.072
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17979619158302443570
-10411042 1 18410575084668795399
-1100329 8 18337957779837382329
-11101153 10 18409454687696201548
-11265709 11 18410294704956042691
-11488393 25 18118410776314189809
-12107183 9 18342189839110797555
-12342043 65 17533797150383055227
-12516196 113 18410289228978709442
-12553582 1 18266765560820290446
-12623949 98 17561094566288063230
-12730499 353 17760656158941801283
-12788726 201 18334870393977926730
-13004483 165 18340759390761219762
-13140716 1 18412831265465232409
-13757389 114 17835542435241397516
-13782708 43 17895758542926333387
-138480 1 14879190696871400645
-13955234 65 17979924035874662363
-140371 6 18410582776981765263
-14068700 686 18271241600523692174
-14508225 48 18410567358091007141
-14840074 17 17917990620267199182
-14866123 147 18050851022621598155
-15042514 8 18194690271580140273
-15927050 60 17547857812315092622
-16087824 20 18122343476980347341
-16992727 255 17898843553214765397
-16992752 21 18410866447593801158
-1813 80 18130239210678878967
-18365409 1 18123747548817772877
-1979834 28 18126553747003539784
-20642791 13 18339923693246688414
-21049683 271 18116161154001386156
-21120745 212 18268728146653790036
-21304303 172 18340770342969645897
-2132832 1 18187093823633256276
-21478907 32 18411139117217492097
-21703447 108 18339630154319137386
-21796203 349 17976294453191701618
-23536364 44 18263066739965297231
-23559900 14 18265046015461791011
-255183 313 17838072411459772793
-283562 15 18263362499560668090
-3004659 81 17967812760560517630
-3103668 31 18117555138021520469
-3298306 158 17759247683739485732
-3421961 26 18339642372783117075
-4015057 19 18266169729446778423
-437815 12 18408878543213155871
-5309563 4 18411699889385721662
-5385378 56 18050574242091764209
-57527452 28 16199280163492639573
-5969126 39 18342166727201025318
-59755656 520 17760648062543138244
-6004065 56 18338791350910617947
-613672 6 18410851062087893359
-6669772 16 17765167450655548852
-6700243 42 17771659805029796166
-7399639 24 18200574953192886850
-77188 2 18410855490230401876
-9658208 31 17694795016905219844
-9981440 41 17110728865263442864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-517.23
-12.04
-6.14
-0.91
-0
-8.95
-0
--18.8
-0
-0
-0
-0
--0.23
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1158.103
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL267869.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL267869.sdf
deleted file mode 100644
index 880a00dedc1a1de7b3db2794a830a7676891eada..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL267869.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-10407341
-  -OEChem-10062121573D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.1591    4.3656   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1603    4.3639    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3293   -0.9711   -0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3287   -0.9716    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0006    4.7700    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8902   -2.4435    0.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8900   -2.4437   -0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6491    2.6193   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6497    2.6189    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6599    0.2505   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6594    0.2501    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3325    1.4493   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3327    1.4485    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0715    4.0105   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0725    4.0098    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6660   -1.2711   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6655   -1.2716    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2845   -2.3162   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2838   -2.3165    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4468   -0.5400    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4467   -0.5405   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6321   -2.6186   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6315   -2.6191    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7945   -0.8425    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7945   -0.8429   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3870   -1.8819    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3868   -1.8821   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7675   -2.1916    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7674   -2.1918   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3343    1.4851   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3343    1.4838    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7367   -1.7311   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7359   -1.7315    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    5.7840    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7102   -2.9002   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7092   -2.9005    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0179    0.2521    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0181    0.2515   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0798   -3.4316   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0791   -3.4320    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3683   -0.2647    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3685   -0.2650   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 28  3  0  0  0  0
-  7 29  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10407341
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-6
-13
-7
-15
-2
-14
-9
-5
-10
-3
-11
-16
-17
-12
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.1
-11 0.1
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 0.1
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.07
-27 0.07
-28 0.48
-29 0.48
-3 -0.6
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-5 -0.49
-6 -0.56
-7 -0.56
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 5 8 9 14 15 rings
-6 16 18 20 22 24 26 rings
-6 17 19 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009ECDAD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.029
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.071
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410573989446444423
-1100329 8 18337958879359657089
-11062273 19 18194127540659300638
-11101153 10 18409173212746027004
-11265709 11 18410295804441153803
-12107183 9 18270413715796694033
-12202916 173 18410853265401205219
-12516196 113 18410290324126726726
-12623949 98 17489039162614800062
-12730499 353 17832996318920129691
-12788726 201 18262816098538088114
-13004483 165 18412819192433313426
-13540713 5 18338536182323849541
-13631057 29 18335419016041709586
-13782708 43 17896321492884938411
-138480 1 14878910321401244385
-140371 6 18410584975994380319
-14068700 675 18409448076659961686
-14068700 686 18199185088791181694
-14508225 48 18410285887351423332
-14866123 147 18122910820019758603
-15042514 8 18266748969398438921
-15131766 46 15291333173457851014
-15183329 4 15647050451904289775
-15927050 60 17619916497248340022
-16087824 20 18122062006267000949
-16992727 255 17898282806542689117
-16992752 21 18410866438950943670
-16993427 108 18188469312316594554
-17686467 74 18410567380683922274
-1813 80 18130240306011441087
-18365409 1 18122906422412007157
-1979834 28 18126836317186504296
-20238998 120 18342173354061386313
-20642791 13 18267026063809162038
-20771845 171 17970348329063676300
-20771845 65 18272932764779985281
-21133410 58 18339354275669690671
-21304303 172 18339645546690089305
-2132832 1 18187094923203036252
-21703447 108 18339068333962648842
-21796203 349 18048352038692338570
-23536364 44 18262787472633327711
-23559900 14 18265047123684640243
-255183 313 17837793139780302929
-283562 15 18263363594666506794
-3004659 81 17967249810570095026
-3103668 31 18189331265704353285
-4015057 19 18266452304003565127
-437815 12 18408038520613913623
-4408954 87 17125669124315498905
-5309563 4 18411699880911649726
-5385378 56 18050854613246243857
-5969126 39 18342168926087046326
-6004065 56 18338232790329286235
-613672 6 18410858758664039023
-6698420 124 17123114906995216904
-6700243 42 17843153358202964180
-6703917 75 9367063423729476642
-77188 2 18410855490230564276
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-560.16
-15.63
-6.16
-0.91
-0
-10.26
-0
--25.72
-0
-0
-0
-0
--0.19
--0.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1250.352
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL267941.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL267941.sdf
deleted file mode 100644
index cbc096b540e7bb54e3e382bbbb8e6912b8c4c3f8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL267941.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-10360971
-  -OEChem-10052120443D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -4.5584    2.2737   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5520   -2.3440   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4838    1.4236    1.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4880   -1.4171    1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9380   -0.0380   -0.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6692    0.6998    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6670   -0.7102    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9069    0.6717   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9048   -0.7165   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8026    1.4103    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7982   -1.4381    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2219    1.1133   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2184   -1.1783   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5448    1.8360    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5500   -1.8562    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4926    2.0322    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7621   -1.4984    2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2874    2.1141   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2932   -2.1818   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8303    1.9568    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8357   -1.9564    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3299    2.5185   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3364   -2.6136   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8726    2.3613   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8789   -2.3882    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6224    2.6421   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6292   -2.7169   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8181    2.4946    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8096   -2.5225    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8960   -0.0454   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5849    3.1227    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3025    1.6385    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4394    1.8214    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4586   -0.7212    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1442   -2.4866    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1631   -1.3616    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2929    2.0318   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2985   -2.1164   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0674    1.7235    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0962   -1.6960    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1353    2.7374   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1423   -2.8699   -2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8805    2.4517    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8870   -2.4638    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4343    2.9556   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4417   -3.0517   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10360971
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.1
-16 0.37
-17 0.37
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.49
-6 0.1
-7 0.1
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-5 5 8 9 12 13 rings
-6 14 18 20 22 24 26 rings
-6 15 19 21 23 25 27 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009E188B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-134.3279
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.767
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17478059710172906367
-10756046 5 18410575080795392605
-107951 10 17461446003745403450
-11370993 70 18120096332214443764
-11578080 2 17099227178872166144
-11963148 33 17904754832447521659
-12422481 6 18194088933889315136
-13149001 5 18042991829338659458
-133893 2 18191615032521252616
-140371 6 17985839124684992247
-14181834 199 18409733937172821432
-14713325 29 17681572650382608768
-14863182 85 18201712994618671810
-15163728 17 17315095452300266932
-15439362 3 18187086161285629404
-15475509 8 17623579648827253733
-15664445 248 18193558857151833798
-1601671 61 17688026410508787809
-167882 2 18334303093412149092
-17492 54 18189357718444124990
-1813 80 18196094330754209306
-20567600 347 18265050426023516406
-20600515 1 17908114626057794842
-20691752 17 17313099735510902237
-20905425 154 18341898501871128236
-21344244 246 18341058514291261278
-22182313 1 17823719609745015147
-22393880 68 18342749541130050364
-23366157 5 18040708156356119939
-23419403 2 17682725892188641906
-23557571 272 17770210558056782170
-23559900 14 18200021842170770243
-23566358 2 18409726287962778407
-238 59 18196671776675617126
-25265897 201 16889530696451043340
-26353 1 18048894999988484414
-2818148 4 18059311919532350379
-3298306 158 18268152139883250540
-4280585 95 18193835942962118206
-44802255 64 17396165868327950164
-460360 51 18270412602799011505
-46194498 28 18409165489883002831
-463206 1 18058449970613911102
-474 4 17749663090830665553
-59755656 215 18336263560639556007
-6443956 14 18340204086123885448
-81228 2 17764322643161830866
-9709674 26 18335983155458212331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-8.39
-4.03
-1.84
-8.48
-0.05
-0.65
-0.27
--3.69
--4.23
--1.11
--1.21
--0.12
--0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1176.532
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL268368.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL268368.sdf
deleted file mode 100644
index 2ddc43c034d48594f7f4095851176b1e2caa336c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL268368.sdf
+++ /dev/null
@@ -1,268 +0,0 @@
-5327723
-  -OEChem-10052120443D
-
- 36 41  0     0  0  0  0  0  0999 V2000
-    2.3075   -3.2255   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3076   -3.2254    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3919    2.2007    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3918    2.2007    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0001   -3.6157   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3408   -0.2452    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3409   -0.2451    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6999    1.0390    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6999    1.0390    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6944   -1.4780    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6946   -1.4780    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7088    0.2925    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7088    0.2925    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6957    1.7281    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6957    1.7281   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1497   -2.8574   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1498   -2.8572    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9745   -0.3418   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9746   -0.3418    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8821    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8820    2.4775   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1513    0.4149   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1512    0.4150   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1036    1.8028   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1034    1.8029   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0505    3.1530    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0504    3.1531   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002   -4.6297   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0520   -1.4244   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0520   -1.4243    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8553    3.5631    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8552    3.5631   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1130   -0.0915   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1129   -0.0913   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0291    2.3727   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0289    2.3728   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 17  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 20  2  0  0  0  0
- 15 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 34  1  0  0  0  0
- 24 35  1  0  0  0  0
- 25 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5327723
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.09
-11 0.09
-14 -0.15
-15 -0.15
-16 0.54
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.27
-27 0.27
-28 0.37
-29 0.15
-3 -0.05
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.05
-5 -0.49
-6 -0.01
-7 -0.01
-8 -0.05
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 3 6 8 12 14 rings
-5 4 7 9 13 15 rings
-5 5 10 11 16 17 rings
-6 12 14 18 20 22 24 rings
-6 13 15 19 21 23 25 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00514B6B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.6684
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.444
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18410578383209206845
-10319926 262 18054769944868861608
-10411042 1 17401769017336169382
-10493431 412 18410574010974307756
-10616163 171 18337673125824899019
-10693767 8 17915173512199277942
-10967382 1 18410575058898647331
-1100329 8 18339359772678261024
-11370993 70 18410854364911728697
-12107183 9 18335409155128685528
-12173636 292 18338794649444826004
-12592029 89 18409731720837815370
-12788726 201 17829883592421643706
-13140716 1 18267021845829088936
-138480 1 17762055436947104514
-14787075 74 18202560717941430869
-14790565 3 18410580586517075041
-15042514 8 18120097436089383123
-15131766 46 16010730575149114356
-15196674 1 18410575084663429701
-15664445 248 17481438075343495583
-15927050 60 18412263943145835663
-16087824 20 18339922736719689071
-16728300 4 17172900870926220818
-16752209 62 18195802101553994274
-18681886 176 18408881867307164424
-19591789 44 18410575088958065697
-20510252 161 18126570256588559426
-20739085 24 17903944169885265529
-20775438 99 15610702036694639263
-21033648 29 18339910584833240105
-21236236 1 18268992162150241583
-21796203 349 17258535169734717731
-22182313 1 18267328532375291727
-23227448 37 18340769337694052358
-2334 1 17978511167216422402
-23366157 5 17970633986763266522
-23402539 116 18343014527674797597
-23558518 356 17972599059298206850
-23559900 14 18050280367464984667
-283562 15 18121774199516400915
-3091708 16 9265027576107793651
-335352 9 18410575068343111662
-338550 245 18334862748708695692
-350125 39 18409450297152772465
-352729 6 18338806730908014050
-3680242 22 18336544898541505258
-4340502 62 18411987948958039205
-474 4 18338797814851462737
-474229 33 18409730685930161585
-5104073 3 18408886213497258713
-5265222 85 18193009321109103116
-59755656 215 18410577240937238916
-6138700 20 18267027150937047942
-7364860 26 18195245516309218599
-8272917 22 18268713801346554469
-9709674 26 18271531987266631838
-9981440 41 18408322207066116051
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-9.66
-3.99
-0.6
-0
-3.42
-0
--7.08
-0
-0
-0
-0
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1155.649
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL268441.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL268441.sdf
deleted file mode 100644
index 4419bda35948c772e72260d3d1c1e45549970b9e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL268441.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-10361853
-  -OEChem-10052120443D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    4.6725   -1.8700    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0375    2.7043    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7675   -2.9693   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5746   -1.6828   -0.7993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9800    1.1242   -0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7457    0.4705    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4886   -0.8215   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7692   -0.4996    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2945    0.5752   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5781    0.8755    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7424   -1.3765   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3502    1.4451   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1715   -0.7644    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8559    1.5056    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4025   -2.1693    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8644   -2.1773   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6226    2.2972   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8090   -2.3099    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7093   -2.4472    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0144   -1.6503   -3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5506    2.9349   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3372    2.8334    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5983   -2.7734    2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4986   -2.9105    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9431   -3.0736    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1880    4.0999   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9747    3.9983    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9001    4.6314    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9082   -2.4485   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2377    2.5232   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5380    0.5558   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7223    0.6036    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2299   -2.1013    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2141   -2.2460   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0517   -1.9555   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0551   -0.5614   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3223   -2.0661   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7834    2.5312   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6393    2.3496    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1663   -2.9018    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5514   -3.1230    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5590   -3.4298    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9086    4.5928   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7549    4.4095    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3973    5.5376    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3 16  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10361853
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-11
-21
-9
-19
-18
-13
-7
-2
-20
-16
-8
-15
-12
-10
-3
-17
-4
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.09
-11 -0.15
-12 -0.15
-13 0.54
-14 0.54
-15 0.12
-16 0.57
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.06
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.29
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.6
-6 -0.49
-7 0.12
-8 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-5 6 8 10 13 14 rings
-6 15 18 19 23 24 25 rings
-6 17 21 22 26 27 28 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-009E1BFD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-140.7793
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 17613146378269383698
-11297750 10 17623617143960898023
-12160290 23 18410866459666547197
-12293681 4 18335419093261462879
-12422481 6 18198932282383172467
-12553582 1 17978788240479142422
-12655364 131 16329891475620549672
-12741549 16 17390208657802604781
-12788726 201 18264470918786462049
-13134695 92 17977107087042342111
-13135754 10 18261974989058815390
-13140716 1 18264499545001972169
-13149001 5 17550423667941789415
-13583140 156 17472428020099480803
-13911987 19 17396690356696124724
-13965767 371 17629788865587591586
-14400156 96 16887524140119284387
-14790565 3 16894278477780654757
-14866123 147 18043526106148805618
-14955137 171 17402643103488801854
-15420108 30 17191194471720689228
-15775530 1 18054254058101329087
-17138139 8 17981283921553159701
-17980427 23 17841738471358916635
-20739085 24 17545047464288837768
-21049683 118 17978194241685555897
-22182313 1 17916882218362984638
-229495 10 18201726210233145554
-23419403 2 14904189717459011623
-23558518 356 18334855000519173636
-3380486 145 17982157122099042317
-3493558 16 17605273097946966461
-352729 6 18201159836985249100
-376196 1 17840009763611308012
-394222 165 17763447427568871393
-4058900 60 17687760332926757124
-469060 322 17624392565745173944
-474 4 17910667662056691444
-5104073 3 18263063493576533848
-79837 15 18265333902270903817
-86090 222 17109651451738232193
-9981440 41 17483350392732167208
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.68
-6.92
-6.32
-2.18
-7.14
-1.26
--1.03
-5.51
-2.13
--8.37
-1.97
--1.22
--2.59
-1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1213.343
-
-> <PUBCHEM_SHAPE_VOLUME>
-288.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL268868.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL268868.sdf
deleted file mode 100644
index 0d00d2c28b9d0f4a3aedc48ac3195aa7a48f17ae..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL268868.sdf
+++ /dev/null
@@ -1,295 +0,0 @@
-1697
-  -OEChem-10062121573D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    2.2406    4.0533   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2426    4.0513    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3797   -1.2835   -0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3788   -1.2842    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0011    4.4575    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6736    2.3069   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6745    2.3064    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6849   -0.0619   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6843   -0.0624    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3829    1.1369   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3831    1.1359    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1118    3.6981   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1134    3.6973    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7208   -1.6487   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7200   -1.6495    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3013   -2.6543   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3002   -2.6551    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4828   -1.0083    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4825   -1.0092   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6333   -3.0165   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6321   -3.0174    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8147   -1.3705    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8145   -1.3716   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3898   -2.3746    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3892   -2.3757   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4291    1.1694   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4293    1.1678    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7979   -2.0327   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7968   -2.0333    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0013    5.4715    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7232   -3.1619   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7216   -3.1626    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0559   -0.2392    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0560   -0.2401   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0812   -3.7984   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0797   -3.7992    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4026   -0.8747    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4028   -0.8760   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4264   -2.6576    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4259   -2.6588   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1697
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-8
-5
-2
-6
-9
-7
-4
-3
-11
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.4
-29 0.4
-3 -0.6
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-5 -0.49
-6 0.09
-7 0.09
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 6 7 12 13 rings
-6 14 16 18 20 22 24 rings
-6 15 17 19 21 23 25 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-000006A100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.615
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.92
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17976516339722789850
-10254770 206 15885185622296254842
-10319926 262 17979897330401908850
-10411042 1 18410576184180683015
-10940486 97 17542243268031948390
-1100329 8 18337674105810912409
-11265709 11 18410294704982526867
-11488393 25 18117845631621826857
-12107183 9 18341629105334484627
-12363563 72 18409739460121767958
-12516196 113 18410007758307613042
-12553582 1 18266762262285537039
-12623949 98 17561092384450023022
-12730499 353 17760092113724441619
-12788726 201 18261956254506838290
-13004483 165 18340473500505498222
-13140716 1 18412548691003105329
-13690498 29 17985563152137025246
-13757389 114 17835259852268457228
-13782708 43 17822856523974175811
-138480 1 14879472171842953479
-13955234 65 17979079610881506227
-140371 6 18410860944886438047
-14068700 686 18270957939466617422
-14508225 48 18411130303759763885
-14840074 17 17917706954904711758
-14844126 61 18046351833688153810
-14866123 147 18050848819293014163
-15042514 8 18194689163541654065
-15927050 60 17330556961431310268
-16087824 20 18122344576470798181
-17539 30 18268423530139470335
-1813 80 18202013130680060335
-1979834 28 18126553751266598738
-20101258 96 18338530637641467650
-20642791 13 18341323379938094378
-21049683 271 18043823197388435006
-21120745 212 18269009621635652028
-21133410 32 15938979693189627546
-21478907 32 18411138009105198305
-23175994 123 18409163329514900727
-23536364 44 18191287309489654055
-23557571 272 18127974096946363862
-23559900 14 18336817714985797347
-255183 313 17838632058614842529
-3091708 16 9065153958590407344
-3103668 31 18117835500606950285
-3298306 158 17758683634379736812
-3421961 26 18339360897790783579
-4015057 19 18193828461403681023
-5309563 4 18411700993239971431
-5385378 56 18050575345924505713
-57527452 28 16127220370404965437
-5969126 39 18270108029435747062
-59755656 520 17688590459894365166
-6004065 56 18267009734359885503
-613672 6 18410845564529780463
-6442390 28 17402898821631450160
-6443956 14 18335979869401931926
-6669772 16 17765166351180701404
-7399639 24 18200856423853693570
-77188 2 18410856589741743845
-9658208 31 17766564543202128762
-9981440 41 17111007037357399488
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-10.15
-6.34
-0.92
-0.01
-8.32
-0
--15.66
-0
-0
-0
-0
--0.42
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1089.758
-
-> <PUBCHEM_SHAPE_VOLUME>
-258.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL269538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL269538.sdf
deleted file mode 100644
index 07848ae1eea19e455c8ce2dd15ec62a0722e49ff..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL269538.sdf
+++ /dev/null
@@ -1,213 +0,0 @@
-5280953
-  -OEChem-10062121573D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -4.3272    0.1149    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4095    1.3213   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8504   -0.0073    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2638   -0.8053   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1668   -0.7768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5546    0.5626   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7067    0.5181   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8897    0.9453   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2248   -1.8383   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0634    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1666   -1.7618    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9959   -0.1789    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5852   -1.5097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4785   -1.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3363    2.3663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6854    1.4949    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3882    2.3317   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9200   -2.8810   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3197    1.9141    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9366   -2.8211    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3234   -2.3080   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3017   -2.0155    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4288    2.4366   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9612    2.8818   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9636    2.8810    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3440    2.0000    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7794    1.5443    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3446    2.0007   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5280953
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.36
-10 -0.15
-11 -0.15
-12 0.08
-13 -0.15
-14 0.16
-15 0.14
-16 0.28
-17 0.27
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 0.17
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 5 6 8 11 14 rings
-6 4 7 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005094B900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.735
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17257934793731988903
-10608611 8 18409727391284180572
-10967382 1 18410575067678440518
-11132069 177 18411694413444038672
-11471102 20 18411134714807286078
-12251169 10 18410570665558605730
-13140716 1 18408599279706648658
-13380535 76 18412263938908461727
-13675066 3 18113624490840365849
-14144814 61 18411138038916872347
-14325111 11 18410574023816725793
-14415576 193 18409732897717045396
-14897335 6 18411979195397887007
-15196674 1 18410855485982569479
-15219456 202 18409451426745151562
-15442244 35 18267868289647076954
-15536298 74 18341895207900100910
-16945 1 18338797806266874182
-18186145 218 17822005410813780750
-19591789 44 15532791029238464510
-200 152 17917706894590182383
-20645477 70 18343021073088827743
-21267235 1 18411146830720539655
-21452121 103 18342728650926210456
-21501502 16 18339637948887849750
-221490 88 18336836380802824466
-2334 1 18338799051860092074
-23402539 116 18201709622889866429
-23402655 69 18342455928475501405
-23463225 33 18410011035541064142
-23559900 14 18342736295925766386
-2748010 2 18337957899726740262
-335352 9 18338516335537651990
-34934 24 18412256255385639690
-474 4 17749956694789914380
-495365 180 17631998819524024632
-5104073 3 18408885165429877227
-69090 78 18412821378750969799
-7364860 26 18342176670303152574
-77779 3 18410294726705016787
-8809292 202 18333455356345112458
-9709674 26 18411986879095055279
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-7.74
-2.12
-0.6
-3.8
-0.2
-0
-2.41
-0
--0.84
-0
-0
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-700.964
-
-> <PUBCHEM_SHAPE_VOLUME>
-168.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL271190.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL271190.sdf
deleted file mode 100644
index cb18f3e1b9d318bf2c5049914efa11b19c9d764b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL271190.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-24807809
-  -OEChem-10062121573D
-
- 80 83  0     1  0  0  0  0  0999 V2000
-    5.4921    3.1852   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9792   -1.8411   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0976   -3.1423   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0998    2.1501    2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2678    1.0444    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9340   -3.9476    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3417   -3.3333   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8817   -1.9442   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6482    2.0721   -3.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8647    0.7450   -0.4139 N   0  0  3  0  0  0  0  0  0  0  0  0
-    3.4997    1.8095   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.5669    1.7625    1.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.6493    2.6625    0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.8758    0.3657   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5230    3.2392    1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3173    0.9493    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9315    3.7768    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3217   -0.1067   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6210   -0.4776   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0385   -0.9154   -0.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8833    2.4845   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1255   -2.4019    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.2090   -0.3759    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0867    1.3073    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1795   -0.8355   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1833    0.6197    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4127   -1.1382    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4524   -2.6270    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3454   -2.6192   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6069   -2.4547   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5799   -0.5731   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9221   -3.8749   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0663    1.3197    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1364    1.6337   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2621   -4.2373    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8519    0.2023    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6362    2.3766    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9191    1.9584   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3306    1.1811   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0830    1.2362    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2691    2.0732    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5798    0.3213   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4146   -0.0821    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7679    3.7982    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2990    3.3582    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4763    4.0009    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8751    4.7110    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3992   -0.3088   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6915    3.5515   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9318    2.0366   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5643    2.4006   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8719   -2.9208   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1152   -1.2954   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1876    0.2052   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6090   -1.3660   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1311    3.7775   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2316   -1.9389    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4391   -2.4971    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4217   -1.2010   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9645    1.7478    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5764   -3.8983   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4404   -4.3547   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9966   -4.4215   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4091    2.6901   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0643    1.6410   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6247   -5.2674    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3769   -4.1449    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0536   -3.5695    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2734   -0.5222    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2621   -0.3336    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7103    0.6304    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7965    2.9988    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3865    1.9293    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4712    3.0568    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1615    1.2386   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4695    2.8415   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8767    2.2954   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9279    0.1774   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3836    1.1711   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7884    1.7476   -4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 56  1  0  0  0  0
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- 10 31  1  0  0  0  0
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- 38 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 38 77  1  0  0  0  0
- 39 78  1  0  0  0  0
- 39 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24807809
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.68
-10 -0.84
-12 0.14
-13 0.28
-16 -0.12
-18 -0.28
-19 0.42
-2 -0.43
-20 0.28
-22 0.28
-23 -0.14
-24 0.54
-26 0.09
-27 0.01
-28 0.28
-29 0.71
-3 -0.43
-30 0.66
-31 -0.05
-32 0.06
-33 0.37
-34 0.37
-35 0.28
-39 0.28
-4 -0.57
-5 -0.53
-56 0.4
-59 0.15
-6 -0.56
-60 0.45
-7 -0.57
-8 -0.57
-80 0.4
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 1 donor
-1 10 cation
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-1 9 donor
-4 33 36 37 38 hydrophobe
-5 11 12 13 15 17 rings
-6 11 12 14 16 18 19 rings
-6 16 18 20 23 24 26 rings
-6 3 20 22 23 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017A898100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.0648
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.228
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18409730686252330689
-10675989 125 18343865511136613704
-10930396 42 18122887748236913818
-1100329 8 17984722033813765058
-11135926 11 18129678486278171744
-11578080 2 18336557087347526492
-12788726 201 17903908204003176651
-13782708 43 18335711512078698523
-140371 6 17915755171183175222
-14068700 675 17557139510992381506
-14790565 3 18129114329365198393
-15775530 1 18046651133259794298
-17980427 26 18335686244195324110
-18681886 176 17986107413885595082
-20600515 1 17767373839178574587
-21033648 29 18187093887435766508
-21987440 362 16452024716565030564
-23559900 14 18201723933884771118
-283562 15 18046896358722965947
-3298306 158 17986956439147122596
-376196 1 18269826691966113296
-4058900 60 18334583455581042560
-469060 322 17678171797406147139
-5081480 168 18339929190757654444
-5252454 2 18335695044777927005
-5265222 85 17765442328821169532
-57527295 17 17704065244188903189
-6086070 43 17978498738293484581
-6669772 16 18410856568530658002
-9981440 41 17984417710048987210
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.8
-10.51
-5.32
-2.52
-6.79
-3.16
--0.61
--7.34
--2.73
--5.53
-1.84
-0.11
-0.31
-1.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1589.118
-
-> <PUBCHEM_SHAPE_VOLUME>
-412.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL271381.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL271381.sdf
deleted file mode 100644
index 2fdd9a674b7f5baacdc625bb3039116477c6bb5d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL271381.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-11856204
-  -OEChem-10062121573D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -9.7399   -0.3948    1.1272 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    6.0473   -1.6279   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5018    0.9156   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0641    0.3774   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0574   -2.6029   -0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2336    0.1018    1.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6936   -2.5303   -0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5102    0.0114    0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3358    0.5647    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1198   -0.5666    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9093    0.4453    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4853   -0.4140   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9769    1.8083    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1542    0.8037   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9188   -1.9500   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3601    1.9231    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0527    0.5568   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3778    0.2186    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8538    0.2161    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3267    0.4425   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0015    0.1042    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2586    0.1840    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7547    0.0279    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9708    1.1475   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9188   -0.1587    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8298    0.2308   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1607   -0.1424    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0717    0.2471   -2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2372    0.0606   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4010    2.7082    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8223    2.9048    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4480    0.7328   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0278    0.1283    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9178    0.5407   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3985   -0.0724    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5415   -0.0625    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5769   -3.5311   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8329   -2.0317    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5184   -0.1409    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0621    1.2092   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5756    2.0923   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6828    0.3217   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8560   -0.3168    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9872    0.3835   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1330    0.4050   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1970    0.0763   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 15  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 17  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11856204
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-13
-11
-7
-17
-15
-19
-5
-4
-18
-10
-14
-3
-9
-16
-8
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.11
-12 0.14
-13 -0.15
-14 0.08
-15 0.37
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.02
-20 -0.15
-21 -0.15
-22 0.69
-23 0.12
-24 0.28
-25 -0.15
-26 -0.15
-27 0.11
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.37
-4 -0.57
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.41
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 5 7 15 cation
-5 2 5 10 12 15 rings
-6 11 17 18 19 20 21 rings
-6 23 25 26 27 28 29 rings
-6 9 10 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B4E94C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.1232
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.969
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 17775847917676006657
-11135609 127 17677056875356956516
-11181472 205 17845946117616805737
-11315181 36 17530681010244611669
-11719270 70 14996275907997563977
-11963148 33 15913322485758600285
-12082328 90 18411700972919604129
-12236239 1 17561087978050031016
-12741549 16 18114172039817602244
-13533116 47 18130785633856406490
-14068700 675 16200433594108233369
-14118638 360 18411981321449345008
-14251764 18 17632576050607636679
-14251764 46 18412828001189594176
-14294032 229 14924774585296824279
-14512766 119 16806995547596819301
-150020 25 18113058224850795859
-15064986 266 18339372868355014297
-15119646 104 17560803199906132495
-15183329 4 18272082791079069323
-15198563 99 18115584838627672797
-15328684 2 16916515731422627115
-15352257 5 18341610443538344863
-15419008 47 17894341190601610837
-15510794 2 18040716970446747251
-1577012 14 18130794417138516609
-15849732 13 18040715883571958695
-19841028 212 16271941363264546046
-20157964 124 18411136952796594024
-20721686 124 17822007606571289626
-21150785 3 18260547831645223073
-21267235 1 15410898474166484857
-21360443 126 18041002881571221890
-21792934 111 10663822953582218283
-22956985 138 15982597096045087478
-23081809 10 17775568633111706793
-23516275 137 17702406008303381767
-23522609 53 17345777281624851321
-23559900 14 18339920523386718769
-249057 3 18341049717517698148
-255183 451 17558280826218066430
-3004659 81 16200147729300321129
-335507 130 17967816089639609759
-34797466 226 18186801396078736725
-3633792 109 18411136901156695009
-4073 2 18263645219861408939
-4098825 35 18341048511238698833
-45377200 153 18337389474645715171
-504579 68 18130793373303162460
-5219985 9 17346878949325936721
-59755656 215 17530962454354548595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565.22
-28.83
-1.59
-1.44
-40.87
-0.9
--0.01
--1.44
--6.05
--4.21
--0.27
-1.66
--0.16
-1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1235.597
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL271441.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL271441.sdf
deleted file mode 100644
index 46d7393adf7b1f8d5e1c5d7a8b0839eb151a9743..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL271441.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-11494558
-  -OEChem-10062121573D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    5.9847    2.2938   -1.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4257   -0.9262    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7452   -0.9796   -1.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8524   -1.1565   -2.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9819    0.3984    2.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4708    1.0991   -0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5105   -0.7099   -2.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7613    0.8206   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8632   -0.2689   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0364    0.2662    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6288    0.4788    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2145   -0.4508   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7088   -0.7229   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7096   -0.5310    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1696    1.6970   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6643    0.5754    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1064    0.8924    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7781   -0.1201    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3456   -0.3246    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8056    1.9032   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0652    0.2783   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5150   -1.5471    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5460    0.2096    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2303   -1.0108    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1487    1.0462   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6165   -0.7867    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4333    0.5100   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7105   -2.9339    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0457   -1.4861    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8665    2.4961   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1020    0.9958    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7075   -1.2424   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8258   -0.2517    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2951   -1.1552    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4674    2.8564   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7230    2.0106   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6432   -0.3811   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4241   -1.0422   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4253   -1.6557    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7097    1.7705   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6230   -1.1918    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2907    1.1023   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7613   -3.1348    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3833   -3.6620    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1381   -3.0881    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 22 28  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11494558
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-8
-16
-13
-5
-15
-7
-6
-14
-11
-2
-12
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-12 -0.15
-13 0.37
-14 -0.15
-15 -0.15
-16 0.16
-17 0.12
-18 0.16
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.12
-22 -0.14
-23 0.69
-24 -0.15
-25 0.19
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.15
-4 -0.71
-40 0.37
-41 0.15
-42 0.15
-5 -0.62
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 4 7 13 cation
-5 3 4 9 12 13 rings
-6 11 14 15 17 19 20 rings
-6 21 22 24 25 26 27 rings
-6 5 9 10 12 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00AF649E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.9397
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.968
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 14117511043929186266
-10299344 5 18131635586414489050
-10319926 262 16128649765037198507
-11135926 11 18186801361766835443
-11315181 36 17632859746319991865
-11524674 6 15052012381534407949
-11991303 11 17313395572817073362
-12082328 90 18113337497163080045
-12166972 35 18187088351803469748
-12236239 1 18131070454797178929
-12516196 113 18202282503024278808
-13533116 47 18408323272919254770
-13668630 136 17530969081061669115
-13782708 43 18410852123539901120
-14068700 675 17775566454972957616
-14118638 360 14562521869633251737
-14251764 18 18273216404662617210
-14840074 17 18411135844310059575
-14849402 71 17703224152291362448
-14856354 85 17346882269282609669
-15021287 119 18272377490265794649
-15119646 104 18342739590060460310
-15183329 4 18409445891012588682
-15198563 99 17385998417131723284
-15326921 28 16985762900952174409
-15352257 5 16630532817177414470
-15419008 47 16660641877493689876
-15419008 91 16443619216073273644
-15716309 27 18342178855835000857
-1577012 14 18273218594995841320
-15849732 13 16660366999707875686
-17093844 174 14908178643124095091
-20157964 124 18259707818316494964
-21267235 1 18261120630364816664
-21315759 40 18131072619523805008
-21792961 116 16877939421336971313
-22061861 79 17676204654728475854
-23035841 295 17775286075217531901
-23081809 10 18344149193841778936
-23516275 137 17487646085429870494
-23522609 53 18057068923991262976
-23559900 14 18115307911408923792
-23569943 247 18339073774858869339
-23576562 1 17241605212339933335
-24771750 20 16810134927623848532
-34797466 226 16371018425116195708
-397830 11 14620214404172824778
-4325135 7 18201721751882700700
-44880568 143 15936410035123677055
-54039377 194 18200029690178976351
-58260988 114 18192160494138647459
-5969126 39 18334571322309409621
-9831232 110 17416701150551804918
-9953998 17 15913330191615483419
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.2
-24.46
-1.78
-1.52
-19.78
-0.21
-0.33
-7.52
-0.98
-3.5
-0.04
--3.84
-0.34
--2.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1188.329
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL272453.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL272453.sdf
deleted file mode 100644
index e366ccf5b3d81dab63439eb337e4f3e74e9a7fd3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL272453.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-11407183
-  -OEChem-10062121573D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -8.2739    0.6528   -1.6673 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.2353   -1.6217   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3787   -0.5923    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9305   -0.1417    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9606    0.7952   -0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2572   -2.4135   -0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9180   -2.1079   -1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2564    0.5758   -0.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5495    0.6581    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3268   -0.4560   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1382    0.6924    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6775   -0.4546    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1820    1.7309    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6893    1.2125   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2137    0.2067    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1295   -1.7013   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4044    0.7610   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3373    0.5915    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5503    1.6960    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3246    1.2469   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8489    0.2410    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5659    0.2808   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0434    0.3562   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6445    0.5748   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7415   -0.2960    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1290   -0.2971    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9353    0.2839   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0320   -0.5870    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8906   -1.8875    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6110    2.6123    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3928    1.5951   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5443   -0.2024    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3973    0.5553    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0117    2.5439    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9923    1.6547   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2017   -0.1539    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2069    1.1883   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8037   -3.0115   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0657   -1.5649   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1954    0.9981   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4881    1.0276   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9486   -0.5506    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1764   -1.0387    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8926   -2.0669   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9200   -1.9433    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2991   -2.6577    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 32  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11407183
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-16
-12
-19
-7
-17
-18
-9
-14
-10
-20
-3
-4
-15
-6
-11
-2
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-12 0.14
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.37
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.02
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.15
-25 -0.15
-26 0.08
-27 0.18
-28 -0.15
-29 0.28
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.57
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-5 -0.55
-6 -0.41
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 7 donor
-1 8 donor
-3 6 7 16 cation
-5 2 6 10 12 16 rings
-6 11 14 15 17 20 21 rings
-6 22 24 25 26 27 28 rings
-6 9 10 12 13 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00AE0F4F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6752
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.894
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 14331689410359996241
-10299344 5 17132113550236779265
-10951579 204 17678741124579337661
-11315181 36 18187365437813928177
-11524674 6 18333732446846172131
-11638347 137 18202005425455632515
-11719270 70 17821726135018653186
-12082328 90 18343585132251405393
-12089408 11 16056879143623803617
-13533116 47 17989486299697020082
-13560911 43 16343989122022544979
-13617811 41 16877664543862582942
-13668630 136 18186522107677943823
-13673619 4 17240202153613786157
-13685833 64 18408888421262967550
-13885169 127 18113334190170501461
-14028597 1 16845299285006701291
-14068700 675 16153426142840867325
-14170010 4 18410855469356627292
-14251764 18 16630524046695952525
-14294032 229 16009863906003042749
-15183329 4 15841554089317345545
-15301273 46 18261107461309557613
-15352257 5 18410858771970667767
-15419008 47 18260819406549399781
-15419008 91 17968640705706637725
-15510794 2 18260545623647067083
-1577012 14 15985105215296646253
-15840311 113 16415473892483938728
-15849732 13 18260827111624620463
-16120349 18 18059565919208161484
-19315958 150 18341894125942966666
-20157964 124 18202562895895811120
-2026 5 18260268525860080299
-21150785 3 12757153493708730273
-21267235 1 17458349650100027333
-22956985 138 15939194974404075338
-23522609 53 16916239891031396265
-23569943 247 17754452348991870050
-23576562 1 15286508567648209463
-3004659 81 16732707159543903044
-335352 9 16660364809131785736
-3383291 50 17967536796332446443
-3633792 109 18341327795649875425
-4073 2 17916576699710885962
-4340502 62 18202561792147095518
-504579 68 14851605505631634355
-5758199 1 13758080697098904581
-59755656 215 17821728308108587459
-6441014 3 17186724918854079510
-9831232 110 18040719138688105766
-9937071 3 18335428993693947779
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.14
-29.09
-1.69
-1.39
-33.46
-0.74
--0.06
-8
-3.16
--2.24
--0.36
-0.52
--0.11
-3.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1233.652
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL272888.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL272888.sdf
deleted file mode 100644
index a257c0b300105000ecd281b22c2cc41e7d165d35..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL272888.sdf
+++ /dev/null
@@ -1,373 +0,0 @@
-16118737
-  -OEChem-10062121573D
-
- 73 77  0     0  0  0  0  0  0999 V2000
-    6.5013   -4.1986   -0.0245 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4872   -4.9280   -0.5025 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3024   -3.9294   -2.0282 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3514    2.2756   -1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8116    2.1309   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1310   -0.7493   -0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5548   -1.1461   -1.8702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2475   -0.4464    2.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8738    0.5733    0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0098   -0.0379    2.8744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6792    1.5015    0.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8158    0.9102   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0980   -0.8749   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2971   -1.3424    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4297   -0.4279   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.5907   -0.8814   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9110   -0.6730    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.8163   -0.7510   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0190    0.3621   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5862   -1.6329    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8024    0.4375    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3695   -1.5574    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4776   -0.5224    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9822    0.0543    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4897    2.4973   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8458    3.8272   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8253    1.8823   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4795    1.5250   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5696    1.0072    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1915    4.1846   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0633    2.0897   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1813    3.2121   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6487    1.0424    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8112    0.4501    2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8052    4.8879   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0062   -0.1613   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2056    1.0806   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4655   -1.3935   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2177   -2.5582   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2990   -0.0940    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5106   -2.4908    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0513   -1.2587    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6399   -3.8763   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8930   -1.9197   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3009   -0.2667   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3402   -1.0421    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2325   -2.4374    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5459    0.6568   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3990   -0.6280   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4285   -1.4197    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7446    0.1888   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.6517   -1.3135   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -13.0224    0.3188   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.8028   -0.9821   -3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2643    1.1326   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2496   -2.4606    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1607    1.2850    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1261   -2.3137    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2306   -0.9434    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2029    0.4865   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4846    5.2163   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1990    3.5677   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6145    1.4480   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0305    0.3739    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3971    1.4230    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4544   -0.0180   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2439    5.8912   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0667    4.8361    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2989    4.7865   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4766   -1.4796   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7366    0.8554    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1119   -3.3869    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0574   -1.2065    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 43  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 37  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 59  1  0  0  0  0
-  9 24  2  0  0  0  0
-  9 33  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 34  2  0  0  0  0
- 11 29  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 65  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 66  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 52  1  0  0  0  0
- 18 53  1  0  0  0  0
- 18 54  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 55  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 56  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 57  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 58  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 35  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 34  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 67  1  0  0  0  0
- 35 68  1  0  0  0  0
- 35 69  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 40  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 43  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 71  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 72  1  0  0  0  0
- 42 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16118737
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-38
-36
-34
-12
-30
-33
-25
-17
-26
-35
-27
-5
-7
-16
-14
-19
-15
-29
-22
-13
-28
-24
-23
-37
-18
-40
-4
-9
-6
-31
-8
-11
-20
-2
-10
-32
-39
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-59
-1 -0.34
-10 -0.62
-11 -0.55
-12 -0.55
-13 0.37
-14 0.37
-15 0.27
-16 0.27
-17 0.1
-18 0.27
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.1
-24 0.72
-25 0.09
-26 -0.14
-27 0.12
-28 -0.15
-29 0.12
-3 -0.34
-30 -0.15
-31 0.54
-32 -0.15
-33 0.16
-34 0.16
-35 0.14
-36 0.09
-37 0.54
-38 -0.15
-39 -0.14
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 1.16
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.4
-6 -0.84
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-66 0.37
-7 -0.81
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 11 donor
-1 12 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-4 8 9 10 24 cation
-6 17 19 20 21 22 23 rings
-6 25 26 27 28 30 32 rings
-6 36 38 39 40 41 42 rings
-6 6 7 13 14 15 16 rings
-6 9 10 24 29 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00F5F3D100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-151.006
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.051
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11408170 108 18412269419545103555
-11409948 41 18413107243110637738
-11409948 8 12895353313559165105
-11672396 167 18410293601455539093
-117089 54 18263657169725944296
-11966995 16 17748828497666587186
-12013929 112 17095521799523457531
-12133447 93 16515674542969550541
-12173638 130 18413109467962499391
-13150687 139 17968094266149892123
-14617042 71 9151174250916134770
-14919807 6 17167858682172817753
-15152005 77 18270966735443589062
-15392192 104 16558757811156655508
-16992610 120 15357695297627765401
-19301679 30 18339368462341521724
-21133410 58 18260552277459004122
-212700 22 18409168813903346898
-21895431 317 18131352985808733342
-23524908 199 18334292093663469021
-24204213 265 18410011057185192880
-3991529 128 13045940184754107479
-4173938 188 12823299018525580637
-44426701 170 18334009455057330365
-474113 269 18413393128971197760
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-816.49
-49.03
-5.02
-2.06
-78.4
-0
-0.36
-44.7
--25.33
--19.99
--2.36
-6.45
-0.7
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1775.682
-
-> <PUBCHEM_SHAPE_VOLUME>
-444.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL272938.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL272938.sdf
deleted file mode 100644
index f2cca3b7ff1de40ef0ef86d85597034560273ebd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL272938.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-11544961
-  -OEChem-10062121573D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    2.5409   -0.0590    1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6055    1.4819    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7050    2.4419   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8475   -2.1088    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6505   -0.3806   -0.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3504    2.3326   -0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9337   -0.1542   -0.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7157    0.3804    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8873   -0.7461    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4718   -0.6525   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0750    0.2240    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5567    1.7678   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9735   -0.7589   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5842   -0.4542    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5220   -1.9549    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2786   -0.4711   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6452   -1.0141    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6017   -0.6684   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2125   -0.3639    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2210    0.0203   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6979   -0.1840    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5974    0.1942   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3285    0.0216   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3467    0.1870    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7413    0.3627    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6158    0.3593    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8014    0.1971   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6452   -0.9124   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9510   -0.3678    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9592   -2.8849    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5726    1.7549    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6992   -1.1626    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2328   -0.7533   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4020   -0.2103    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9320   -0.4680   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4795    1.8216   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2610    3.3339   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2150   -0.1084   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9096   -0.2713   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5293    0.1965    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7243    0.4995    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7290    0.4913    2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6587   -0.4597   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0021    1.2116   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6850   -0.1666   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11544961
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-14
-11
-18
-6
-13
-16
-9
-10
-3
-19
-17
-4
-15
-7
-2
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-11 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 0.16
-16 0.12
-17 0.16
-18 -0.15
-19 -0.15
-2 0.3
-20 0.12
-21 0.69
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.15
-39 0.37
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.55
-6 -0.88
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-3 3 6 12 cation
-5 2 3 8 11 12 rings
-6 10 13 14 16 18 19 rings
-6 20 22 23 24 25 26 rings
-6 4 8 9 11 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00B0298100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6587
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.968
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18272930531270422646
-10299344 5 17603303761215803906
-10319926 262 18410285951859906793
-10411042 1 18048883189810504787
-106641 1 16443355273384997633
-11315181 36 17676489471453408843
-12091667 2 18272931639720170759
-12236239 1 17530684307945674691
-13403585 85 18411699885707198705
-13533116 47 16950554468703741632
-13668630 136 10737282429593500904
-13885169 127 18408888425637212038
-13911987 19 16630239222050887701
-14028597 1 17458618965803186808
-14251764 18 17458063776955239334
-14849402 71 17604438513024578724
-14856354 85 18260269689553169255
-14933364 13 18413108364239078512
-15021287 119 16732706055979700007
-15183329 4 16950278525254556730
-15328684 2 17749940064924952056
-15419008 47 17988921167674126472
-15716309 27 16443060595309365390
-1577012 14 17749106677996563504
-15849732 13 18060702805804579116
-15927050 60 17989483043833411718
-17780758 139 17748828531941501019
-19377110 9 17313096428517992336
-20281389 69 17775283880969298066
-21033648 29 17846202371869846969
-21130935 74 18040148505586883602
-21150785 3 11095879389549045498
-21315759 40 17095524019404526998
-21521721 280 16298390184728262968
-21792961 116 17703796877942918790
-22224240 67 16805323314690384602
-23081809 10 17458348558856483494
-23522609 53 17168729460927697348
-23559900 14 18196670509924561615
-23576562 1 17202744013017125485
-2838139 119 15195567909432823178
-3663271 9 18040711450949340578
-397830 11 17844523529653063490
-4073 2 18041005033355222754
-4339292 15 17917141823598878359
-504843 32 16128366133786342502
-5758199 1 17530685416258266514
-58260988 114 15286220505256979259
-6669772 16 16773526494360211415
-6691757 9 18186807989787453755
-9953998 17 17917999408456250779
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-519.89
-25.33
-1.58
-1.32
-33.36
-0.63
-0
-4.14
-2.49
--4.44
--0.06
-1.89
--0.12
-1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1156.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL273187.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL273187.sdf
deleted file mode 100644
index e8f8dd8366c3bd106bd997ba56fcabc831fd2774..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL273187.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-11624999
-  -OEChem-10062121573D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -8.6831    0.6602    1.2599 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2591    0.0891    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9540    2.2831   -0.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0118    1.5541    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1253   -0.7652    0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3295   -0.5572   -0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6434    2.2303   -0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6184   -0.3138   -0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1934   -0.7155    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0804    0.3409    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7855   -0.6743   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4841    0.3508    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7677    1.6016   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8705   -1.8497    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8748   -0.3201    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3064   -0.9890   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0388   -0.5960   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5068   -0.2811    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9385   -0.9499   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2629   -1.8217    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9164   -0.0656   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2889    0.0375   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0093   -0.2079   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3941   -0.2265   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0670    0.3150    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4575    0.4214    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3466    0.5602    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4743   -0.1109   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2228   -0.0711    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9932   -1.2667   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3305   -2.7792    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1238    0.0022    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5878   -1.1975   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1130    3.2501   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7468   -2.7291    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5934   -0.7993   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8732   -0.5058   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7371    1.7790   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6462    3.2051   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5760   -0.5889   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2620    0.4448    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4799    0.8595    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2193   -0.6262   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2548   -0.7005   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8790    0.8738   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 37  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11624999
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-15
-12
-19
-7
-14
-18
-11
-10
-16
-3
-20
-4
-17
-9
-8
-5
-2
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-12 0.54
-13 -0.07
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.12
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-21 0.12
-22 -0.14
-23 -0.15
-24 0.69
-25 -0.15
-26 0.19
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.37
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-40 0.37
-41 0.15
-42 0.15
-5 -0.57
-6 -0.55
-7 -0.88
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 donor
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-3 4 5 12 cation
-5 3 4 10 12 13 rings
-6 11 15 16 17 18 19 rings
-6 21 22 23 25 26 27 rings
-6 5 9 10 12 14 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-47
-
-> <PUBCHEM_CONFORMER_ID>
-00B1622700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6093
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.137
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16371010740723461764
-10162869 55 18339349855329574031
-10299344 5 18131068234277961819
-10411042 1 18046338627914614002
-11315181 36 18272087215612854487
-11524674 6 16660368086983520427
-11646440 116 16732706042926259101
-11719270 70 17203327784539345558
-12236239 1 18201998854899357830
-125118 31 18340771451288012289
-12516196 113 16153427238099543023
-13167372 99 18340770355944595408
-13533116 47 18041559148745233394
-14170010 4 17748827419280986958
-14251764 18 17988922271580141827
-14294032 229 17489586731978843733
-14849402 71 18340488979747319057
-15131766 46 18119806069840485364
-15183329 4 17203895167035600897
-15301273 46 16588020199556646119
-15328684 2 17702101374878322843
-15348495 7 17386296505057290161
-15419008 47 17022895753283832181
-15419008 91 16226317205652978901
-15461852 350 16988840610297043359
-15510794 2 17749108894875161915
-1577012 14 18202562899346610423
-15840311 113 17989200470214412840
-15849732 13 17167581583652237391
-16120349 18 18408598180047080853
-16989713 51 16127797700330776471
-20157964 124 18408604756243533922
-21033648 29 17459188654839584488
-21150785 3 15123792898752697341
-21267235 1 14996290193227568679
-21792934 111 17458063760081657341
-22224240 67 17894910737239260627
-23081809 10 18060132146142307279
-23576562 1 17130135636019175533
-255183 451 17843413882535861854
-3383291 50 15719400546927510217
-397830 11 17459482211031453161
-4073 2 17822295742350932802
-4325135 7 18202001027678094981
-4340502 62 18113056030534211306
-445580 37 16056890117623785697
-45377200 153 11743539017732014029
-5758199 1 17346319285038300839
-59755656 215 14692576506790935132
-68570916 9 18189059862029877231
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.2
-26.75
-1.52
-1.35
-32.1
-0.52
-0.03
-4.98
--3.31
--3.85
-0.16
-1.54
--0.12
--2.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1187.638
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL273547.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL273547.sdf
deleted file mode 100644
index 8ccb24d984713f53813d3ca4cf7b0003623fcbe5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL273547.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-44269518
-  -OEChem-10062121573D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    0.6852   -1.0323    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5437    1.8931   -0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2042   -1.3460    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1527   -1.6578   -0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1097    0.2106   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1421    1.1477   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3736    0.4255    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0559   -0.9312    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2264    0.5815   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2815   -0.3812   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8086    2.5074   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7325    0.8029    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0290   -1.9316    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5454   -0.1643    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5454    2.8049   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7168   -0.1861    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3679   -1.5326    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1939    1.0017    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3281   -2.2121   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1746   -1.9038    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5599    3.2885   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0204    1.8490   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7580   -2.9805    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8741    3.8367   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7645    0.1013    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1478   -2.2853    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1635   -1.5472    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3851    1.7806    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1533    0.7339    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5637    1.4241    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6069   -3.2235   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  8  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2  9  2  0  0  0  0
-  2 15  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 24  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44269518
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 0.03
-10 0.17
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.33
-15 0.16
-16 -0.15
-17 -0.15
-18 0.18
-19 0.04
-2 -0.62
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.27
-3 0.03
-31 0.15
-4 -0.57
-5 -0.15
-8 -0.15
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 cation
-1 1 donor
-1 2 acceptor
-1 3 donor
-3 3 4 19 cation
-5 1 5 6 7 8 rings
-5 3 4 10 14 19 rings
-6 2 5 6 9 11 15 rings
-6 7 8 12 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-02A37FCE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.5339
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.857
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 17822573914945652476
-10616163 171 18339923719006131166
-10618630 7 18407759222752676380
-10967382 1 18193555790650133740
-11132069 177 18412539899268067936
-11578080 2 17773853433374446345
-11806522 49 18335419105908461790
-12032990 46 18410011027056488182
-12251169 10 18343025506001167233
-12553582 1 18409160021830666586
-13140716 1 18412548742832629313
-13544653 18 18259706700622684718
-13583140 156 14189565325946065967
-138480 1 15095922039482730908
-14787075 74 18187928438879214928
-14790565 3 17904770234236934580
-15042514 8 18120936096978140440
-15196674 1 18410574002336601578
-15209289 33 18187649123828209219
-15352361 1 18409727395711192055
-15375462 189 18260548913539223003
-15442244 35 18412266172660369945
-15536298 74 18199468938203831040
-16945 1 18411127056833429852
-17349148 13 17676204654939407682
-17357779 13 18189594159992554461
-17492 89 18122625221991235011
-17804303 29 18272654545182710505
-1813 80 17676212363767420252
-19141452 34 18342740693782152491
-200 152 18113615685988701370
-20281475 54 18410012160490218868
-20291156 8 18409728473599874534
-20645477 70 18045487879932174911
-21267235 1 18410864277770302287
-21421861 104 18043811974876735242
-221490 88 18046068430229207963
-2255824 54 18047757284326391028
-22950370 63 18409737265677718718
-23402539 116 18335977610576136374
-23463225 33 18411421738839486749
-23557571 272 18200601285341680492
-23559900 14 18195518191694732658
-2748010 2 18338784616459348628
-2871803 45 18333724702534431174
-3091708 16 9353664718919033952
-335352 9 18338516340038367125
-34934 24 18335697200703738513
-350125 39 18411981356742642912
-352729 6 17617932539499956420
-5104073 3 18412262852228573442
-6992083 37 18341909471734625457
-7364860 26 18124594438193442552
-83771 10 18408602565203441024
-8809292 202 18260269667640249219
-9709674 26 18408610236342638066
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-371.09
-8.55
-2.63
-0.71
-1.08
-0.81
-0.04
--3.97
-1.36
--0.64
--0.31
--0.28
-0.02
--0.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-850.055
-
-> <PUBCHEM_SHAPE_VOLUME>
-194
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL274064.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL274064.sdf
deleted file mode 100644
index 4351899dc418b2d11faedb375c9481968918949e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL274064.sdf
+++ /dev/null
@@ -1,289 +0,0 @@
-5164
-  -OEChem-10062121573D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-   -6.2528    0.3376    0.0509 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3720    1.1371   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6498    0.8836   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2628    2.6127   -0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1396   -1.7559   -0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0609   -3.6918    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0700   -3.9211   -1.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7401    0.6175    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5247    1.2223    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5269    0.7756   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9492    0.6701    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9514    0.2421   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2105    0.4313    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0400    2.4409   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7859    1.3639   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1578   -0.9898    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1926    1.0993   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1304   -1.4852    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8824    1.1834    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8802    0.7571   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0818   -2.8603    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0913   -3.0815   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2527    0.9262    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2504    0.5003   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9367    0.5846    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6565   -0.4590    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5629    2.3159    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0135    1.0021    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0174    0.2398   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5652    1.8311   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5064    1.1670    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9363   -0.3992    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9387   -0.8450   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5103    0.4291   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7081    1.8862   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7773    3.2198   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1465   -0.8522    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3643    1.4484    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3604    0.6866   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0576   -3.3462    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7872    0.9918    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7834    0.2342   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0907   -3.5096   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0332   -4.9234   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 43  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5164
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-14
-10
-3
-9
-4
-13
-11
-12
-6
-8
-7
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.19
-11 0.27
-12 0.27
-13 -0.2
-14 0.04
-15 0.17
-16 0.36
-17 0.05
-18 -0.15
-19 -0.15
-2 0.05
-20 -0.15
-21 0.16
-22 0.72
-23 -0.15
-24 -0.15
-25 0.19
-3 -0.9
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-5 -0.62
-6 -0.62
-7 -0.9
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 7 donor
-3 2 4 14 cation
-4 5 6 7 22 cation
-5 2 4 13 14 15 rings
-6 17 19 20 23 24 25 rings
-6 3 8 9 10 11 12 rings
-6 5 6 16 18 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0000142C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.3256
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 14709426419460381378
-10906281 52 17896053065644183289
-1100329 8 18265611159610627081
-11421498 54 17845943935720256489
-11488393 25 18122908629201971506
-116883 192 17837486723690899694
-12035758 1 18337966691308413920
-12236239 1 17846500331501264421
-12592029 89 18114177514808024177
-12788726 201 17762332917788846214
-13052359 8 18188775070784656107
-13083527 12 17899398806058933235
-13140716 1 18264207088010644137
-133893 2 17827088303013912840
-13583140 156 16371019545644288808
-13692114 37 18270401728227206467
-13911987 19 18186528721374270589
-13965767 371 16982694172546976145
-14790565 3 18336273383257272476
-14863182 85 18335715905307431367
-15209289 33 18272653458677615785
-15849732 13 17530683213077297620
-16752209 62 18116990185985260122
-17980427 23 14634874128550478639
-20028762 73 18199190762194968871
-20197701 30 18410849975481344299
-20567600 347 18336833000209842919
-20602899 9 17988933283670917906
-20642791 13 17764850774026055096
-20771845 140 17988633061304599263
-20771845 171 17530973449101801502
-21054139 6 18270388504038187439
-21344244 181 18059307503742299262
-21421861 104 17902519190257709913
-21781051 124 18042144148596561162
-22182313 1 18196681607418661046
-22224240 67 18410571808220483745
-229495 10 15720207562201779066
-22956985 138 17753323171592574058
-23559900 14 17612573545695765267
-23569943 247 17843137904505405550
-23598288 3 17973739257330779566
-249057 3 18260838124976224756
-283562 15 18339366249452565880
-3178227 256 18334304192734152337
-3383291 50 18266177237192348770
-38695281 34 18343299241388860103
-404807 14 15262043111433305540
-465052 167 17603313664899075617
-474229 33 18333452044977730337
-58260988 647 17059516036166312902
-59025328 239 16332989882059839470
-59755656 215 18342459197251861285
-6138700 20 18337395916452294454
-6669772 16 18409168779912970734
-81228 2 17758668236790144329
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.33
-9.91
-3.51
-1.48
-0.68
-4.85
-0.07
--6
--0.11
--0.33
--0.34
--0.23
-0.64
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.337
-
-> <PUBCHEM_SHAPE_VOLUME>
-259
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL275224.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL275224.sdf
deleted file mode 100644
index 80d3b63237538b9eceaa95a8871e751826bac82a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL275224.sdf
+++ /dev/null
@@ -1,195 +0,0 @@
-64961
-  -OEChem-10062121573D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-    0.0175   -1.6273    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4207   -0.2049   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7139    0.4801    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7169    0.4908    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1205   -0.8549    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1413   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7027    1.4862   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4672   -1.2359    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6895    1.5029    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4864   -1.1835   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0535    1.1206   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4278   -0.2209    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0134    1.0843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0250   -2.6379    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4267    2.5369   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7596   -2.2807    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4306    2.5554    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8397   -2.2063   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8177    1.8932   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4826   -0.4838    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8168    1.8149    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 10  2  0  0  0  0
-  2 13  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  6  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-64961
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 0.03
-10 0.16
-11 -0.15
-12 -0.15
-13 0.16
-14 0.27
-15 0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-5 -0.15
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 cation
-1 1 donor
-1 2 acceptor
-5 1 3 4 5 6 rings
-6 2 4 6 9 10 13 rings
-6 3 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-13
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0000FDC100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-28.3536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410852165925643233
-10967382 1 18410575076115407303
-11132069 177 18411975866777244176
-11471102 20 18410851040875904693
-12032990 46 18410863156725607855
-12491281 212 18339936930172299745
-13380535 76 18410854364932970595
-14144814 61 18410292501616500040
-14325111 11 18410573989462457057
-15219456 202 18412265034061350901
-15442244 35 18194964037280276842
-15536298 74 18343301466287323044
-15775835 57 18410862061530052865
-16945 1 18339361838340901611
-17844478 74 18187374237584304081
-18186145 218 18342462504033579620
-193761 8 13655054876590374251
-19973954 147 18410577288023694661
-200 152 18131338722844257277
-20201158 50 18412544288577074687
-20871998 184 18201443648508565143
-21267235 1 18410583885067256451
-21501502 16 18410855468728652399
-2334 1 18410574019527033253
-23402539 116 18271232889495793181
-23402655 69 18269823247676941117
-23463225 33 18335700512049592666
-23552423 10 18333732450386121943
-23559900 14 18271246024518841886
-2748010 2 18410575093274145165
-369184 2 18413107277364380825
-5104073 3 18410855460128169289
-528886 8 18410849958290880032
-53812653 166 18342734139546176976
-57096353 35 18338797947752661381
-63268167 104 18411421674267427264
-6333449 129 18411416220012239597
-69090 78 18343297076730701847
-7364860 26 18270117899133410398
-8809292 202 18260835916191928907
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-257.57
-5.44
-1.71
-0.6
-0.05
-0.04
-0
-0.48
-0
-0
-0
--0.02
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-586.551
-
-> <PUBCHEM_SHAPE_VOLUME>
-135.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL276711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL276711.sdf
deleted file mode 100644
index c8a179ba89e75a9f6a71bcb6c3048cd125d33f38..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL276711.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-5329098
-  -OEChem-10062121573D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -0.6242    1.9331   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4938   -0.2565    1.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7314    1.8167   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5771   -0.1310    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8784   -0.6116    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0016   -0.4199    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6863   -0.5723   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6566    0.7966   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4547   -0.9689    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7924    0.0363    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4202    1.3316   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9401   -0.1517   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7195   -1.5708    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0321    0.9131   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3853   -0.8900   -2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7618    0.4660    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1144   -1.4754    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7642   -0.2454    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2692   -2.0184    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0946   -0.2073    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8532   -0.0017   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9939    2.7785   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2299   -2.5237    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5312    1.8608   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6333   -0.2007   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0007   -1.9109   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2790   -0.8105   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8817   -0.3054    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4275    1.3879    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7452    0.6567    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7068   -2.3631    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8492   -0.1993    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 11  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 13  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329098
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.33
-11 0.62
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.18
-17 -0.15
-18 -0.15
-19 0.15
-2 0.03
-20 0.27
-21 0.15
-22 0.37
-23 0.15
-24 0.15
-3 -0.55
-31 0.15
-32 0.15
-4 -0.01
-5 -0.2
-6 0.03
-7 -0.18
-8 0.12
-9 -0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-5 2 5 7 10 12 rings
-5 3 4 6 8 11 rings
-6 6 8 13 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005150CA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.0917
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.609
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18060414746442673447
-11471102 20 18333726940396703414
-11578080 2 17700377443371782521
-11796584 16 15913340078630238510
-12186901 62 15647043837991582303
-12236239 1 18131631201506204359
-12500047 106 16128656349132353623
-12553582 1 18409162204174875078
-12670546 56 17846491543348986360
-13140716 1 18190742132047521762
-13296908 3 17748820821736589834
-13675066 3 18187083961850449153
-13760787 5 18408321103449099716
-14004511 7 18202566185218189619
-14386348 63 17603304855836436971
-15375462 189 18413669110668626872
-15653759 3 16732980942397398135
-16945 1 18335132142063871108
-17844478 74 17313101964709731421
-1813 80 18337403655561128780
-18186145 218 17167855353314648474
-18785283 64 17315370364435444100
-19489759 90 15626220204489664907
-200 152 18341039766357716820
-20645477 70 18260536797748223694
-21065201 7 15985105223332738638
-21267235 1 18334584499643074082
-212916 134 16343423908410276419
-22094290 60 15068620487428615263
-2297311 6 15574721265851440243
-23175994 123 17894631444131959285
-23184049 59 18410860957723418875
-23402539 116 18411971456294211078
-23493267 7 16371271247696245949
-23557571 272 15051739720067672307
-23559900 14 16153974743609316498
-26918003 58 17822007605831979266
-2838139 119 18267296540129501941
-34797466 226 15410336705730198016
-5104073 3 18339077202563869050
-573450 72 17418369199136509903
-6049 1 16950558908871847917
-633830 44 18270127949572992404
-7495541 125 16226055521769581012
-77492 1 18060416954034530647
-9862522 239 17986675866314484961
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-354.6
-9.39
-1.53
-1.37
-0.63
-0.25
--0.32
--0.45
-2.66
-0.73
--0.27
--1.85
--0.25
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.695
-
-> <PUBCHEM_SHAPE_VOLUME>
-192.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL277008.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL277008.sdf
deleted file mode 100644
index 9ecd4c4eb3a30899a6662029af8a441be48b7979..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL277008.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-44273560
-  -OEChem-10052120443D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-    4.0164    1.0185   -0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4881    1.1891    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2802   -0.8415    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1134    1.3864    1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9307   -0.2891   -2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6885    3.0390   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5153    2.6106   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2524   -1.9713   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4531   -4.6131    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0032   -0.5748    2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2223    2.8235   -0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6673    0.8355   -0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2246   -1.9110   -0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2650    0.3816   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6178    0.5902   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0437    0.2076   -0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.4554   -0.0407    1.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4135    0.3372   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8514   -0.6700    1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.8677    0.1583    0.6680 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7477    1.1740   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3493    0.4870   -0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4109    2.1977   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1908   -1.0447   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0004    2.4392   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0645    0.7321   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1746   -1.4750   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2858   -0.6425   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8619   -2.9109   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4411   -0.6940   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5532   -3.1239   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3385    3.2493   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3498    1.4073   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7181   -0.8805   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4205    3.7899   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8706    4.5624   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5126    4.8308   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6861   -4.0611   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1031   -4.4133   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2173    0.7156    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1274   -5.3421   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2461   -5.5133   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4701   -0.6811    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5105    1.5311    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0249   -0.6545   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7366   -0.6844    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7836   -1.6716    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8285   -0.3670    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9522    1.3016   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8636   -1.5589   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4833   -1.0046   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1862   -1.8384    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4730    4.0397   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7983    0.9874    3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1659   -1.2420    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7947    1.8712    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5675    5.3963   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1683    5.8606   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7639   -3.9680   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7477    1.4549   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5556    1.2748    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0082   -1.0501   -3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7781   -6.2118   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6473   -6.5229   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1431    3.8984    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5508   -1.2558    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1757   -1.2474    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2390    1.0458   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9673    1.6601    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6270   -5.5695    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1596   -1.4798    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0647    3.3070   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 34  2  0  0  0  0
-  9 39  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 60  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 32  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 32 36  2  0  0  0  0
- 35 37  2  0  0  0  0
- 35 53  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 61  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 63  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44273560
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-4
-11
-13
-16
-6
-18
-9
-14
-12
-2
-15
-17
-8
-10
-5
-1
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.08
-33 0.54
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 0.27
-41 -0.15
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.53
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 33 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 32 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-211
-
-> <PUBCHEM_CONFORMER_ID>
-02A38F9800000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-175.2217
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.63
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18196678218952955777
-102385 1 17834113430527650605
-10290309 65 18264753403787550588
-1100329 8 18266452281620763268
-11135926 11 18337664218795677863
-11445158 3 17894912979333262389
-11719270 70 18410008806695559259
-12058002 1 17486529050075946277
-13140716 1 18267296723725522113
-13617811 41 18335709291095089436
-13726171 33 18050018971945971908
-14020679 6 17894909684866668195
-14028597 1 17775014457850188361
-140371 6 17329140270204471015
-14394314 77 18410565206618606664
-14725015 67 18125724492098993774
-14790565 3 18266745864854112493
-15274700 259 17532916227237463229
-15297060 5 18272083929208915458
-15320294 125 17969759953104407114
-15320467 1 18410288125055400982
-15324884 4 17773047564940587598
-15815584 197 18268994198344457727
-15927050 60 17904769130213652532
-15950262 2 15840972490241490115
-16112460 7 18196942282268924177
-16728300 4 17462257189633819586
-20028762 73 18271800280894259511
-21033648 29 18058710524862621024
-21133410 171 16685639477127736350
-21781051 124 18115324322890431346
-21814621 53 16056885744967874095
-22223350 30 17984414411297878209
-22311459 1 18410570665970439381
-23559900 14 18200035187251376660
-24771293 8 18200861994094077272
-3178227 256 18337121128613037281
-3383291 50 18411419531105237195
-4093350 32 16988563455118909855
-5265222 85 18336837492830115428
-6679774 75 18113906004082152619
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.68
-6.82
-1.45
-15.33
-5.37
-0.51
--6.39
-4.79
--0.44
--1
--1.73
-0.14
-0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1855.373
-
-> <PUBCHEM_SHAPE_VOLUME>
-426.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL27852.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL27852.sdf
deleted file mode 100644
index 0ce649af187f12de6747e91b450692436f59a34b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL27852.sdf
+++ /dev/null
@@ -1,567 +0,0 @@
-9850467
-  -OEChem-10052120443D
-
- 76 80  0     1  0  0  0  0  0999 V2000
-   -6.0800   -0.2800   -1.7608 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4367   -1.7187    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1723   -0.4165   -2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9161   -2.2787   -0.0047 N   0  0  1  0  0  0  0  0  0  0  0  0
-    3.7470   -0.3083    1.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2208   -1.0784   -0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0554   -0.0528    0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3105    3.3873   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3983    5.7815   -0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8512    4.6580    1.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7207   -3.4999   -0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.9342   -0.8507   -0.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.5439   -1.1713   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5757   -2.6473   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.0573   -3.3076    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7835   -4.5073    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8039   -2.1293   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4254   -4.1158   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6459    0.2120   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3963   -1.7712    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9745    0.5835   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2623   -0.1805   -0.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
-    7.1148   -0.1178   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0521    1.6254    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7371    1.2479    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4224   -0.2639   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3493    0.2274   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2865    1.9706    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2580    1.9250   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4351    1.2717    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8083   -0.1876   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8065    3.3639   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1689   -0.1233   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4334   -0.0129    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5728   -0.0998   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1301    0.1260    1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8007    4.5508    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2377    0.0386    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5278    0.1501    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8924   -3.7793   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9047   -0.2801   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6523   -1.4188   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4789   -2.5728   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6616   -4.2181    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9147   -3.1276    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7648   -4.4033    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0497   -5.5412    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1158   -2.4300   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7146   -1.9696    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3780   -4.2997    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2220   -4.7286   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0240    1.1130   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7897   -0.1500   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1891    0.5443    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2056   -0.9629    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0851   -1.1809   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6084   -0.5538    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0672   -0.9248   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1684    2.1867    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5375    1.8594    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9190    1.2296    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2443   -0.3148   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3539    2.7854    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4288    1.3503   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0636    1.9406   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3966    1.5413    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6511    3.9472   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4991    3.7912   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1337   -0.1864   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5853    0.2139    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3243    0.0590    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0620    0.2571    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3644    5.8863   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8598    6.6325    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2491    5.5582    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2599    3.8354    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 54  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 56  1  0  0  0  0
-  7 31  2  0  0  0  0
-  7 34  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 37  2  0  0  0  0
-  9 37  1  0  0  0  0
-  9 73  1  0  0  0  0
-  9 74  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 75  1  0  0  0  0
- 10 76  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 57  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 58  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 59  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 60  1  0  0  0  0
- 25 61  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 62  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 63  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 64  1  0  0  0  0
- 29 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 32 67  1  0  0  0  0
- 32 68  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 36  2  0  0  0  0
- 35 38  1  0  0  0  0
- 35 69  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 70  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 71  1  0  0  0  0
- 39 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9850467
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-39
-128
-51
-222
-106
-153
-32
-176
-70
-181
-104
-136
-98
-195
-114
-58
-210
-102
-127
-160
-159
-107
-23
-149
-82
-91
-190
-167
-138
-170
-84
-77
-76
-223
-68
-162
-73
-120
-165
-194
-7
-71
-14
-155
-57
-133
-101
-161
-15
-60
-197
-83
-188
-26
-24
-111
-154
-186
-110
-20
-31
-208
-44
-218
-64
-143
-140
-189
-48
-113
-49
-17
-212
-227
-53
-141
-146
-183
-182
-27
-10
-216
-79
-156
-124
-135
-173
-9
-59
-147
-69
-119
-152
-5
-99
-202
-105
-163
-3
-179
-220
-139
-90
-175
-29
-61
-30
-180
-168
-142
-36
-134
-151
-130
-63
-204
-217
-213
-214
-171
-75
-92
-40
-211
-34
-86
-35
-172
-131
-80
-19
-93
-72
-56
-203
-74
-205
-200
-46
-123
-66
-2
-209
-65
-174
-112
-118
-116
-191
-50
-52
-137
-12
-67
-33
-129
-193
-28
-145
-199
-108
-96
-78
-42
-115
-117
-177
-11
-88
-6
-206
-132
-178
-184
-45
-47
-94
-192
-198
-81
-55
-125
-207
-4
-95
-157
-16
-166
-169
-150
-148
-144
-121
-126
-221
-89
-103
-187
-8
-21
-43
-109
-226
-185
-85
-87
-196
-225
-224
-37
-38
-22
-18
-97
-41
-215
-164
-201
-158
-122
-62
-219
-54
-13
-100
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.08
-10 -0.85
-11 0.27
-12 0.27
-13 0.27
-14 0.33
-19 0.14
-2 -0.57
-20 0.57
-21 -0.14
-22 0.36
-23 -0.15
-24 -0.15
-26 0.59
-27 -0.15
-28 -0.15
-3 -0.57
-30 -0.15
-31 0.29
-32 0.25
-33 0.04
-34 0.23
-35 -0.15
-36 -0.15
-37 0.55
-38 -0.15
-39 -0.15
-4 -0.81
-5 -0.99
-54 0.36
-55 0.36
-56 0.37
-58 0.15
-59 0.15
-6 -0.73
-62 0.15
-63 0.15
-66 0.15
-69 0.15
-7 -0.57
-70 0.15
-71 0.15
-72 0.15
-73 0.4
-74 0.4
-75 0.4
-76 0.4
-8 -0.7
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 9 donor
-4 8 9 10 37 cation
-5 1 7 31 33 34 rings
-5 4 11 14 16 18 rings
-6 21 23 24 27 28 30 rings
-6 33 34 35 36 38 39 rings
-6 4 11 12 13 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-00964E6300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.9612
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.334
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894348878191798899
-10165383 225 18411982477528640586
-10653451 467 18187367666295170057
-11135926 11 18408316701282221295
-12677640 9 18051973911703930543
-13383668 251 18264200487199310685
-13560911 43 18263073320034958562
-1361 2 18411415146107171408
-13811026 1 18186518769860860943
-14092694 8 17631152109983242846
-14394314 77 18339927013193767333
-14840074 17 18201712934542046535
-14849402 71 18411986888539252809
-15150948 74 18408885144002610062
-15264996 19 15051154809973413324
-15328829 1 17846226557711684385
-15347590 135 18113899333939289618
-15439362 3 18052813934203387424
-15664458 129 18272646887251728809
-15890870 6 18334577967171559126
-16664035 1 18410856594132585584
-16992787 43 18411138034869831293
-19302320 297 17895194454900881140
-20156587 191 18261944138963493157
-23522609 53 17632022957778798755
-24180151 248 18056489352471604142
-24771293 8 18272373070801903925
-24771750 20 17825403022614870333
-3178227 256 18335425690114613905
-3552219 110 17917435285200687739
-394071 54 18272656757570785949
-44575985 19 18267022932720507088
-5758199 1 18342176674229413383
-58083652 198 18264762174279612971
-9961470 85 17982162628733270176
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-759.85
-25.52
-5.5
-1.44
-20.57
-3.96
--0.03
-4.36
--6.76
--7.11
--0.63
-2.31
-0.18
-0.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1617.669
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL278819.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL278819.sdf
deleted file mode 100644
index 84a71e71dc1c46408fd27c34d2818ff16e856f17..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL278819.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-4199
-  -OEChem-10052120443D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    7.0371   -1.3829    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6786    0.0234   -0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1792    1.2363    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5081   -0.4101   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8171   -0.7789   -0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6434   -1.0653    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9917    0.6828   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6093    0.9870   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7754   -2.0509    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0913   -0.3443   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2576    0.2954   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1526    0.8816    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1336    1.8395    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4655    1.4644    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7634    0.1467    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7680    3.2528    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1232   -0.3318   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1622    0.5283   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4091   -1.6583    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4777    0.0653   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7245   -2.1214    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7587   -1.2596   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7264   -1.6562    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7424   -0.6666    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1584    1.1623    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0435    1.4571   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7124    1.4486    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6566    1.7997   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7888   -2.8291    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6538   -2.5473   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0133   -0.7814   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0729    0.1342   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1357   -0.1202   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1415   -0.5151    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4359    2.0906    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2314    2.1957    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1666    3.6807   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6551    3.8872    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2107    3.3132    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9861    1.5602   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6283   -2.3534    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2828    0.7343   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9441   -3.1524    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7827   -1.6204   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 15  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4199
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-19
-15
-18
-6
-12
-22
-9
-20
-5
-13
-10
-4
-17
-14
-11
-3
-7
-16
-2
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.56
-10 0.28
-11 0.37
-12 0.41
-13 -0.14
-14 -0.15
-15 0.31
-16 0.14
-18 -0.15
-19 -0.15
-2 -0.81
-20 -0.15
-21 -0.15
-22 -0.15
-3 -0.87
-35 0.4
-36 0.15
-4 -0.31
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.31
-6 0.27
-7 0.27
-8 0.27
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 5 acceptor
-3 3 4 12 cation
-6 1 2 6 7 9 10 rings
-6 17 18 19 20 21 22 rings
-6 4 5 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0000106700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.7566
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.596
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18335423464962825978
-10595046 47 18335706014594042152
-106641 1 11743834790337425165
-11315181 36 18342461461021132641
-11524674 6 16988842800235012271
-11578080 2 16734931360715551967
-11719270 70 18272651233969199790
-11963148 33 18342451556374024206
-12166972 35 18041000660972773556
-12236239 1 18260268546943753316
-125118 31 10880000163665034738
-12516196 113 18342174492090348720
-12592606 108 18411979205027499959
-12760667 363 18413387631533955809
-13288520 33 18410575102613204885
-13533116 47 18408887369386733932
-13668630 136 18408324363509021694
-13685833 64 18412546530565658626
-13862211 1 18343300396798372487
-13885169 127 18335419041579183853
-14178184 131 18127976515219803863
-14211702 104 18340495473700681006
-14251752 14 18113611262299097677
-14251764 18 18202004339108338568
-14347332 77 18262514797823287212
-15183329 4 16660357082490907963
-17492 89 18196936566005725590
-17857418 61 18408886222345369474
-18006028 8 18272650160269196517
-20526848 3 9079119968250655599
-20621476 66 8718829794784724653
-21150785 3 17313106362967187156
-21236236 1 18271808978350888865
-21267235 1 18411986874815346925
-21792934 111 18201710765288448569
-22079108 93 14117794726112911916
-22224240 67 15410892963754963101
-22288116 15 12973894766526432241
-2297311 6 18273220776886979716
-23035841 295 18408886239525141275
-23198884 109 16081085970209419661
-23402539 116 18201997746576152213
-23522609 53 18124348035999533088
-23559900 14 18336260262205464617
-249999 5 17914045658525875272
-293599 30 8430317930871796101
-29717793 49 17603589629880664180
-300161 21 10809345555517819788
-3004659 81 18113615707526854368
-335352 9 18411134741542642573
-3472631 163 8862934001109285586
-34797466 226 17489874860883152356
-397830 11 15266482079950069711
-4073 2 17750239269468014218
-465052 167 18272091621341750724
-5104073 3 17273709658400085426
-559249 180 18410292502412987479
-5758199 1 11025790982282096149
-59682541 35 18201427105032519458
-59682541 52 14273721925067710512
-59755656 215 18410576167190666222
-6138700 20 18409449185204980059
-6327066 14 9295298218437789979
-636775 8 18337685186699981318
-999808 66 17822865281433000363
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.96
-20.54
-2.34
-0.71
-14.99
-0.86
-0.01
--12.61
--1.54
--0.68
-0.57
-0.14
-0.02
--0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-900.67
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL279405.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL279405.sdf
deleted file mode 100644
index 8f0c3317895afb7d99722d9aa98a4fd48de3f588..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL279405.sdf
+++ /dev/null
@@ -1,280 +0,0 @@
-135402873
-  -OEChem-10052120443D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-   -0.4426    1.4088    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0033   -0.3518   -2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9282   -1.9793   -0.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5825    0.4721    1.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6529   -0.7215    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9705    3.1030    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5267    3.5738    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3811    2.4980   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5965    2.6560   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8381    4.1865    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2094    0.3355    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5576    0.1751    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7385   -0.7650   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4065   -0.9161   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3446    1.0547    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6569   -0.8227   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5948   -1.8383   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7173   -1.4379   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0395   -1.4669   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3856   -1.9825    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0301   -2.0405    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3761   -2.5559    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6984   -2.5850    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9615    2.2433    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5217    4.4471   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1103    3.8990    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3867    2.9179   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0400    2.1656   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1093    1.7703   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6514    2.3959   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5488    3.4506   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4151    4.5004    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8522    3.8172    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9096    5.0698    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1608    2.0118    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1940   -2.6793   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4256    0.8352    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3249   -1.0485   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3687   -1.9788    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0598   -2.0628   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1183   -2.9798    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4696   -3.0314    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135402873
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-14
-22
-16
-11
-10
-8
-9
-19
-6
-24
-26
-20
-13
-23
-25
-18
-17
-4
-3
-7
-12
-21
-5
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.36
-11 0.08
-13 0.09
-14 0.54
-15 -0.3
-16 0.4
-17 0.16
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.57
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-41 0.15
-42 0.15
-5 -0.71
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-3 3 5 14 cation
-3 6 9 10 hydrophobe
-5 4 5 12 14 15 rings
-6 18 19 20 21 22 23 rings
-6 3 11 12 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812157900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.9068
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10382601 240 18339934830007417625
-107951 10 17760386769792383908
-11578080 2 17895459376224359365
-12035758 1 18050847715708329193
-12156800 1 15481016448647852784
-12422481 6 17983259769775703344
-12553582 1 18337950069664113230
-12592029 89 18123194768713216825
-12644460 14 18268448965231203017
-12788726 201 17974301927815901402
-13140716 1 18342192076556513475
-13149001 5 17756108268778686493
-133893 2 18196346303626781821
-13540713 5 18059012917042309791
-13583140 156 18260274070646235763
-14022349 108 18340775935001481481
-14787075 74 18260561017416497966
-14955137 171 18267040387193031583
-15375462 189 18187370878545780363
-15475509 35 17678201406794778835
-16120349 306 17909248515073858736
-17780758 139 17322647710294377690
-17980427 23 17846204541076322493
-20567600 347 17903918099475489498
-20600515 1 18059020453739041385
-20642791 35 18342470243897281332
-20905425 154 18341902891570811300
-21033648 29 17201910423867137979
-23366157 5 18262522618663360317
-23419403 2 18115005438516230693
-23558518 356 17691412227374191884
-23559900 14 17916884446960355375
-23598288 3 17829318090883257483
-25147074 1 17988362697935518335
-3411729 13 18270969062719562937
-352729 6 17255958975034919076
-394222 165 18128263474156445312
-43471831 8 17979351185647226253
-4409770 3 17686330975967631308
-474 4 18190743239716586652
-58807428 26 18050565449861309392
-59554788 281 17616245223159236724
-6138700 20 18269286814894069652
-6287921 2 18129082580808255410
-69474 34 18340484448477102817
-81228 2 17624151407684609665
-90316 7 18123747556583916667
-9981440 41 17762895867741910936
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.65
-7.16
-4.77
-1.41
-4.53
-5.67
-0.13
--3.3
--2.29
--5.67
--1.08
--0.58
--0.48
--1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-964.585
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL280069.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL280069.sdf
deleted file mode 100644
index b7f37df54aae95352868d271e5074d0b0deca9f8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL280069.sdf
+++ /dev/null
@@ -1,245 +0,0 @@
-10061448
-  -OEChem-10052120443D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -4.0264   -1.7650   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6753    0.9156    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0634    2.0743    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7577   -0.6164   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6949   -0.2366    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0154    1.1264    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6418    0.3834    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6586   -0.5912   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7144   -1.1996   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3601    1.4780    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0510   -0.8198    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3739    0.5207    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0425    0.0432   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2311    1.6902    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4880   -1.1984    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9571    0.9542   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8420   -1.4766    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2901    0.5798   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6061   -3.1173   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3281    1.2550   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9118   -1.6373   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4010   -2.2307   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6318    2.5241    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9250    2.5181    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8346   -1.9440    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6744    1.9277   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2395   -2.4277    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0405    1.2522   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5113   -3.7316   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0276   -3.4741    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0756   -3.2562   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3468    0.3964   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8278    2.1023   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3580    1.5414   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10061448
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-10 -0.15
-11 0.08
-12 0.08
-14 0.16
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.28
-2 -0.36
-20 0.28
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.62
-4 -0.62
-6 0.31
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-6 3 5 6 7 8 14 rings
-6 4 13 15 16 17 18 rings
-6 5 6 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0099868800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.9007
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.559
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18412261757202043527
-10366900 7 17418371368005025067
-10616163 171 18412829088064707526
-10906281 52 18129958775611702649
-11045515 52 18113336410020130588
-11046707 91 18342740740557326914
-11315181 36 18272375274136133176
-11796584 16 18413109446529035470
-12107183 9 17688026410476607306
-12236239 1 18040719156036214512
-12555020 224 18411689977386406831
-12788726 201 18263360287657636440
-13140716 1 18271811271820791929
-13167823 11 18408323289598379458
-13288520 33 18341898501770803862
-13760787 19 18260829293288820882
-13862211 1 18342452608449801261
-14790565 3 18123475973365989689
-15099037 51 18411416185795140445
-15196674 1 18411138073545557992
-15242433 33 18335423452357284560
-15250474 111 18334564746709360490
-15788980 27 18040438784681619024
-17492 89 18122904493427981843
-17804303 29 18272652371913454113
-17834072 33 18335142016230432484
-18186145 218 14418139551396770780
-18222031 100 17060336323353983712
-18681886 176 18411983594599581800
-19141452 34 18410857650967723173
-19489759 90 16343703192911429409
-200 152 18343301470081175968
-20281475 54 18409447011750762864
-20374829 77 18410853261379206464
-21267235 1 18410865372992075170
-221490 88 18193279808577898745
-23402539 116 18410853265611052246
-23559900 14 18342731949055106680
-2916195 48 11602827942971290390
-300161 21 18333726918895590560
-3004659 81 18260830367758541042
-335352 9 18411981352194422757
-34934 24 18337388249608571339
-3545911 37 18409731746539144389
-4214541 1 18410012143304879950
-465052 167 18128263478457245919
-4921388 177 16226339217044054275
-5104073 3 18342458179106826554
-559249 180 18408599245231073307
-59755656 215 18269277868165929774
-633830 44 16877946052682235872
-67856867 119 18334857277432602372
-77779 3 18409732867852539274
-9709674 26 18192711378399240579
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-389.89
-12.08
-2.28
-0.72
-5.48
-1.12
-0.05
-1.87
-1.84
--2.22
-0.01
--0.04
--0.08
--0.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-862.594
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL280074.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL280074.sdf
deleted file mode 100644
index 623e330cb4df542d34d9aab0fa7dd508fe7e238e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL280074.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-4592
-  -OEChem-10052120443D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-   -4.3097   -4.0674   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6486    2.9395   -0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1733    0.3542   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0579    0.5489    0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4205    2.9427   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9669   -0.7097    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0428   -1.7878    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8819    1.6529   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2667    1.6292    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2301    0.4245    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8952   -0.8826    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3151   -0.5789    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5050    3.6895   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3771   -0.6290    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9990    3.4477   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4121   -3.0685    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0422   -0.5589   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0630   -0.4674    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4634   -4.1639    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4168   -0.3234   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4377   -0.2318    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1146   -0.1598   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6187   -1.5169   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6363   -1.4499    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6763    1.2329   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5219    4.7696   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4756    3.1313    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9797    4.5389   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5309    3.0391   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0528   -1.7066    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7607   -3.1490    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7988   -3.2090   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5080   -0.6829   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5453   -0.5196    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0887   -4.0657    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9993   -5.1549    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9439   -0.2668   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9811   -0.1037    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1849    0.0240   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7516   -4.1705   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  9  2  0  0  0  0
-  4 12  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4592
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-48
-70
-35
-77
-13
-63
-27
-73
-67
-41
-23
-14
-18
-50
-46
-72
-47
-59
-36
-56
-17
-8
-52
-60
-45
-62
-49
-29
-16
-37
-12
-24
-74
-30
-57
-31
-34
-75
-32
-25
-61
-76
-58
-22
-65
-20
-68
-53
-33
-6
-54
-43
-64
-69
-21
-55
-51
-38
-11
-15
-5
-40
-28
-4
-26
-44
-9
-7
-42
-19
-39
-71
-10
-66
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.68
-10 0.41
-11 0.51
-12 0.72
-13 0.04
-14 -0.14
-15 0.26
-16 0.37
-17 -0.15
-18 -0.15
-19 0.28
-2 0.05
-20 -0.15
-21 -0.15
-22 -0.15
-25 0.4
-26 0.15
-3 -0.87
-30 0.4
-33 0.15
-34 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.4
-5 -0.57
-6 -0.62
-7 -0.87
-8 0.23
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 3 cation
-1 3 donor
-1 7 donor
-3 2 5 13 cation
-4 4 6 7 12 cation
-5 2 5 8 9 13 rings
-6 14 17 18 20 21 22 rings
-6 4 6 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000011F000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.3026
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.883
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268690768149155362
-10411042 1 18194120948238597723
-11056379 131 18410301298068543190
-11265709 11 18265335186835240651
-12107183 9 17756979022712703402
-12173636 292 18049438141231541588
-12236239 1 17604155818245038864
-12390115 104 17984431732606265537
-12553582 1 18263931101717528627
-12616971 3 17240487958165080116
-12788726 201 18260543458894561770
-138480 1 16320621939889234651
-14508225 48 18267574887947177239
-14790565 3 17907582423865922713
-14844126 61 18334575746035599235
-15042514 8 18410016546174119515
-15250474 111 18188479178357522818
-16087824 20 18410011006573519517
-16992727 255 18115568380659958885
-17539 30 18411975888832348967
-19427546 20 18335145305911923340
-20101258 96 18337401559664554379
-20645477 56 18266462001348623096
-21065201 7 18341895152561690618
-21426921 1 18410294713656708018
-21728266 224 18261098691398081986
-22224240 67 18126855902654644529
-22849339 104 18339658736503033335
-23557571 272 18272661112498949244
-23559900 14 18339633533893948416
-23598288 3 18115893882660812389
-573450 72 18187358788855842506
-77188 2 18050567640937604277
-9709674 26 18270683052505151710
-9981440 41 17975416815553431857
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-416.99
-11.73
-4.93
-0.91
-17.88
-1.95
-0.03
-3.4
-0.34
--12.38
-0.26
-1.23
-0.21
--0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-895.245
-
-> <PUBCHEM_SHAPE_VOLUME>
-229.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL281470.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL281470.sdf
deleted file mode 100644
index 2341fee7263f940bb5621a5fed651076b8d5851d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL281470.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-5092865
-  -OEChem-10052120443D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-   -0.6490    2.1157    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6922    0.5508    0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3347   -2.3679   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0249   -2.3626   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7843   -0.2607   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8394   -1.1257   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0941   -0.4462   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7813    0.9308    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3483   -1.0621   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2834    1.0865    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7240   -0.6471   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3963   -0.8846   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7586    1.8975    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3985    0.0883   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0843    1.4584    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0915    0.6120   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6863   -1.5049    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4259    1.0147   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0204   -1.1023    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3903    0.1575    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0002    1.8519   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8157   -3.2540   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6466   -1.9330   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5210    2.9484    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4421   -0.2137   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8922    2.1833    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3776    1.2893   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4274   -2.4892    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6456    2.0022   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7671   -1.7733    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0777    1.9996   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7902    1.9327   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5000    2.6341    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  6  7  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5092865
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 0.57
-11 0.05
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 0.28
-22 0.27
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-4 -0.71
-5 -0.09
-6 -0.2
-7 0.05
-8 0.09
-9 0.23
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-5 3 4 5 6 9 rings
-5 5 6 7 8 10 rings
-6 11 16 17 18 19 20 rings
-6 7 8 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-004DB60100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.8156
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.93
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10730089 173 18413110571978999156
-12107183 9 17615119988766252816
-12236239 1 18187080663573937722
-12390115 104 18058745614882819105
-12403259 415 18115588136670983629
-12403814 3 17894627037695928205
-12596602 18 17603301561596560440
-12788726 201 17775010037807166432
-12838862 33 18338497716728251612
-12916748 109 18412832377829742974
-13583140 156 17022902363348658891
-13785724 45 17689150115756492522
-14739800 52 18199450200058124032
-14787075 74 18413385436895429379
-14790565 3 18412267211657788569
-15188451 53 15285935718485754745
-15196674 1 18410573955086680066
-17980427 23 18334299768943938733
-20510252 161 18200878378824073289
-20715895 44 17902503788610884077
-21267235 1 18409456877064119730
-21652331 79 18408039598244308324
-23402539 116 18272363187407007391
-23557571 272 18059861722095421654
-23559900 14 18128819634152167574
-245318 6 17388838645114529100
-3004659 81 18410294667219163314
-335352 9 18338516340012181718
-34797466 226 17346323729664755564
-34934 24 18409445912423868298
-350125 39 18410855477672586561
-3545911 37 18410576189123801758
-4073 2 18041002899536808538
-474 4 17749112240153421476
-474229 33 18411981356188715927
-5104073 3 18335139756555519627
-542803 24 17918275346238402368
-59755656 215 18342184328393677518
-59755656 520 17313382353287083090
-9709674 26 18412269410639014998
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-410.47
-12.33
-2.2
-0.67
-5.96
-0.17
--0.01
--5.55
--0.17
--0.04
-0.02
-0.15
-0.01
--0.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-937.364
-
-> <PUBCHEM_SHAPE_VOLUME>
-216
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL281872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL281872.sdf
deleted file mode 100644
index 3acc8ba536b579ffe61fb6964d39eaf2ec06b393..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL281872.sdf
+++ /dev/null
@@ -1,430 +0,0 @@
-5329032
-  -OEChem-10052120443D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    8.3371   -1.7640   -0.3627 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0566    1.0792   -1.2482 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5785    1.0522   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2911   -1.4072   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4913   -0.3341    0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8546   -0.4170    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4569    3.2634    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4733    2.0108    0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6645   -1.2650   -0.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7276   -2.4874   -0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4327    0.8741    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2053    2.1239    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2599    0.9752   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6172   -0.2562   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2698   -0.3107   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7803    0.8892    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5542    2.1491   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4578    1.6317    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8465    1.0234   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8390   -0.6622    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7598    3.1450    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6041    0.0635   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4253   -1.7186    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0449   -1.0372    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9432   -0.2642   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7643   -2.0463    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5553   -2.6264   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5233   -1.3189   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9600   -2.3654    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2670   -1.2502   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0644    3.1092   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5126    2.7112   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0842    1.4640    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2354    1.1702   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5466    1.4792    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9815   -1.0532    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2878    4.0665    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8465   -2.2938    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2147   -0.5207    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5202    0.3126   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2012   -2.8712    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7492   -2.6661   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2494   -3.4376   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1987   -2.8113    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0519   -3.2263    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 16  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 40  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329032
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-8
-687
-561
-476
-538
-302
-211
-35
-652
-626
-108
-413
-293
-131
-579
-454
-565
-665
-360
-378
-592
-151
-682
-325
-318
-599
-61
-243
-265
-528
-82
-390
-598
-637
-511
-115
-497
-77
-551
-502
-504
-647
-544
-117
-145
-114
-491
-268
-47
-404
-583
-112
-382
-564
-25
-202
-482
-569
-445
-421
-36
-677
-78
-127
-615
-346
-126
-173
-606
-241
-570
-72
-199
-640
-545
-122
-289
-79
-424
-493
-539
-304
-113
-303
-628
-393
-39
-559
-104
-250
-604
-164
-85
-257
-508
-567
-110
-53
-198
-242
-548
-208
-578
-462
-515
-86
-98
-90
-580
-290
-213
-196
-676
-317
-197
-48
-203
-384
-120
-239
-207
-49
-436
-69
-182
-123
-15
-222
-63
-134
-100
-521
-427
-17
-50
-369
-156
-10
-20
-411
-6
-26
-9
-7
-11
-13
-42
-59
-4
-2
-3
-23
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.11
-10 -0.23
-12 0.31
-13 0.08
-14 0.08
-15 -0.15
-16 0.41
-17 -0.15
-18 0.28
-19 0.26
-2 -0.19
-20 0.1
-21 0.47
-22 0.19
-23 -0.15
-24 -0.3
-25 -0.15
-26 -0.15
-27 0.28
-28 0.11
-29 0.08
-3 -0.36
-30 0.15
-31 0.15
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-45 0.15
-5 -0.6
-6 0.31
-7 -0.62
-8 -0.62
-9 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-3 5 8 16 cation
-3 7 8 21 cation
-5 6 9 10 24 29 rings
-6 11 12 13 14 15 17 rings
-6 20 22 23 25 26 28 rings
-6 7 8 11 12 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0051508800000008
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.9477
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.922
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18260833678461050954
-11524674 6 17275099527086845695
-11607047 403 15546524552772693651
-11646440 116 17560801013720046226
-11756154 67 18410013234458785862
-12035758 1 17917996074448136958
-12107183 9 18343589538634669659
-12166972 35 17967818241086052324
-12236239 1 18114184082298368228
-12422481 6 17632580457170340583
-12553582 1 18340751664399429638
-13540713 4 18266717204053082325
-13673619 4 18333732424616500269
-13690498 29 18259979353662918245
-13782708 43 18186516618155962131
-14251764 30 18335138687135139785
-14420673 8 18411420601042704075
-14866123 147 18342735265065752031
-14955137 171 18342736325600342385
-15021287 119 17988920102611225117
-15183329 4 18412260640463327207
-15927050 60 17838052968364115900
-16120349 21 18272939305978350675
-18608769 82 18410855451828916802
-19319366 153 18040147423176224314
-20028762 73 18060133288989113655
-21267235 1 18410857654861731304
-21682296 61 18413109476820354503
-22950370 63 18408322172579834849
-23522609 53 18121250703391452277
-23559900 14 18342726426455079672
-23569914 152 12256061982756535315
-2747138 104 18201151071463082480
-2748736 6 9223235126446330763
-3004659 81 18260546702432788590
-335352 9 18340480072327675045
-3383291 50 18411979169723983954
-34797466 226 17775282730777996692
-4093350 32 16702026430950349800
-4169191 19 10807933747616074731
-437815 12 18412266137963086803
-439807 62 18259704488635529383
-465052 167 18343586248241217356
-484989 97 18114754818885254586
-5104073 3 18201720678357726649
-54039377 194 18410016507878331038
-563151 74 16557043779074583768
-636775 8 18341340981838148294
-7495541 125 18410293626972102861
-8863177 126 18336828701274367611
-999808 66 18334583438374799435
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-553.85
-19.5
-3.28
-1.01
-9.56
-0.94
-0.08
--15.6
-0.32
--1.51
-0.47
--0.08
--0.22
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1198.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL281957.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL281957.sdf
deleted file mode 100644
index e8581d50e9ebe07160d1b7ec0b46cc4dd68bae93..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL281957.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-9869943
-  -OEChem-10052120443D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-   -6.0372   -0.2000    2.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0048   -1.3293   -2.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.7234   -1.7957    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9490   -0.6336    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5187   -0.4477    0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1928    1.1275   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4392   -0.9101   -0.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2777   -0.9768    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0593    0.4012    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3362    0.4985    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9460    1.7478    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8658    1.4875   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4322    1.8686    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1433    0.7635    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1598   -0.6744    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1270    2.8439   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2063   -0.1517    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2683    2.7332   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0316    3.2295   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7268   -2.0210    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5818    0.7190    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9000    0.4075   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4081    0.4440   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8998   -0.9042   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8774   -1.9262    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6434   -0.7437   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5068    0.0999   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4298   -3.3044    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5364   -0.3806    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0796   -0.8804   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8763   -0.1522    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4194   -0.6519   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3178   -0.2878   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5515    3.8273   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8676    3.6011   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1082   -1.2410    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1199    3.2394    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8195    3.5583   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6384    3.9691    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0961   -2.4657   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6264   -2.6321    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3294   -2.0713    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9676    0.8920    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2040    0.7258    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2664    1.1673   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0054    0.2573   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2227   -1.8199    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2465   -0.6958    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3141   -1.8725   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0679   -1.6945    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7914   -1.9956    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0813    0.0064   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5848   -0.0790   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3903    1.1330   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8216   -4.0666    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4537   -3.4417    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3955   -3.5177   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5896    0.1323    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7801   -0.7531   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3612   -0.1099   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 21  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 33  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9869943
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-13
-16
-15
-12
-3
-4
-14
-18
-9
-20
-5
-19
-7
-17
-8
-11
-6
-1
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 0.09
-11 0.03
-12 0.23
-13 -0.17
-14 0.11
-15 0.54
-16 -0.15
-17 0.27
-18 -0.15
-19 0.14
-2 -0.18
-20 0.26
-21 -0.15
-22 0.41
-23 -0.29
-24 0.27
-25 0.27
-26 0.1
-29 0.18
-3 -0.57
-30 0.18
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.15
-35 0.15
-36 0.37
-4 0.05
-43 0.15
-46 0.15
-47 0.4
-5 -0.54
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-7 -0.81
-8 -0.58
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 5 donor
-1 7 cation
-1 8 donor
-4 4 6 8 17 cation
-5 4 6 9 12 17 rings
-6 26 29 30 31 32 33 rings
-6 5 10 11 13 14 15 rings
-6 9 10 11 12 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00969A7700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.754
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.796
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 18333169470389379613
-10299344 5 17917712400601268142
-11135926 11 18261109669260754347
-11408170 108 17632305553240891975
-11672396 167 18115865188998119522
-12236239 1 18059572560018528133
-12522641 24 17561074848593659096
-12539745 222 16199880475160671072
-13248334 5 18124873719107542920
-13540713 5 17753037307475304128
-13617811 41 18040151813159729844
-13673619 4 18272369767925275888
-13782708 43 17989197141029046010
-13811026 1 18409163321230732808
-14068700 675 17704355489151664553
-14117953 113 18413669123458609575
-14216079 64 18413107247558196062
-14856354 85 14779267549424807371
-14931854 50 17967245378115742962
-15064986 266 18114186319623518733
-15183329 4 18335698355812668419
-15198563 99 17968089777034382085
-16087824 20 18334573492101441061
-16728433 281 16083029825674776973
-18603816 31 16988268872397774183
-19301679 30 15625678094514226948
-20105231 36 18040158430950213091
-2026 5 18129383692877402518
-21130935 74 18199466735012092179
-21267235 1 18335423477937613233
-21792961 116 17748822995111244184
-22311459 1 18408602565462040594
-23522609 53 17986137264061686489
-23559900 14 18264203797564555017
-23569917 315 18199751509120746711
-23569943 247 18342453699583426707
-23576562 1 17386852900853721031
-249057 25 17346049955759722665
-249057 3 18334576880123034558
-3004659 81 18040710402582200617
-335352 9 18335702766643795966
-4017518 198 17632580461323721551
-4112364 45 13110667398777405762
-439807 62 18407762517805300442
-444769 64 18343303691297121471
-5104073 3 10950957155089651103
-5219985 9 18273214192580906352
-5265222 85 15792307014806227995
-5470011 282 17531253868286307606
-59682541 35 11312054378996405941
-6081469 158 17967246482059462350
-9962374 69 18341604966958442766
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.09
-27.53
-2.68
-1.47
-22.52
-0.84
--0.27
--15.62
--6.86
-3.96
--0.13
--3.16
--0.57
--0.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1395.229
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL282830.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL282830.sdf
deleted file mode 100644
index 50b6c14c2fb74df375fd5fa3bcd3e7ce85ebadbc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL282830.sdf
+++ /dev/null
@@ -1,727 +0,0 @@
-9937406
-  -OEChem-10062121573D
-
- 75 79  0     1  0  0  0  0  0999 V2000
-   -5.1265   -1.8864   -1.1780 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1569   -1.8768    0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4306   -2.0588   -2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6069   -2.2451    0.3225 N   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3854   -3.4478    0.4944 N   0  0  1  0  0  0  0  0  0  0  0  0
-    3.9003   -0.2415    2.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1326   -1.1007   -1.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8764    0.0157    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1399    3.2713   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3971    3.8169    1.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3473    4.6679    0.9978 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5604   -0.8543    0.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.4936   -1.1792   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5636   -2.6213   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.2630   -2.1611    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2572   -3.2838    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3764   -4.4851    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3588   -4.1181   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5881    0.1412    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3436   -1.8331   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9320    1.4196   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3144   -0.2721   -1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.4782    1.5484   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7853    2.4615    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2120    0.9419   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8692    2.7362   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1762    3.6492    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5333   -1.1533   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0301    1.8164   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7182    3.7865   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7897   -0.9152   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0492    2.4389   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0033   -0.9865    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1656   -0.0079    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3362   -1.1358    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6830    0.8505    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2586    3.8680    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8232   -0.2736    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0091    0.7074    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9790   -1.4731   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8683   -0.3030   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8741   -2.4628   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9367   -2.4993    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8954   -1.9894    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6916   -3.0647    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8139   -4.2114    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7826   -5.4899    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9059   -4.4412    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3435   -4.3870   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5857   -4.6650   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1296   -0.2978   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3607    0.3607    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1784   -0.8626    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5740   -0.1124    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3149   -1.1991   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4018    0.0673   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5984    0.7442   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1457    2.3734    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1243    1.5454   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1846    0.5898   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5130    2.8435   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0596    4.4677    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0332    2.6149   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9445    1.2332   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2433    4.7109   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1129    1.6580    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9467    3.0603   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9777   -1.8994   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0556    1.6204    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8521   -0.3722    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4052    1.3691    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4598    3.2754    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5941    4.3291    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4592    5.1427    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0722    4.8041    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 53  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 31  2  0  0  0  0
-  8 34  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 37  2  0  0  0  0
- 10 37  1  0  0  0  0
- 10 72  1  0  0  0  0
- 10 73  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 74  1  0  0  0  0
- 11 75  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 56  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 57  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 58  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 61  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 62  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 63  1  0  0  0  0
- 29 64  1  0  0  0  0
- 30 65  1  0  0  0  0
- 32 66  1  0  0  0  0
- 32 67  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 36  2  0  0  0  0
- 35 38  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 69  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9937406
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-87
-25
-27
-385
-101
-147
-131
-255
-133
-267
-31
-67
-253
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-177
-55
-348
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-79
-93
-96
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-379
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-120
-351
-359
-105
-259
-331
-20
-88
-296
-373
-211
-107
-275
-327
-302
-154
-387
-340
-97
-194
-196
-111
-62
-229
-38
-156
-242
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-391
-330
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-225
-181
-28
-165
-224
-104
-180
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-286
-32
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-86
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-284
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-11
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-16
-22
-254
-372
-64
-217
-10
-152
-212
-341
-56
-228
-276
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-378
-178
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-117
-222
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-300
-99
-126
-390
-144
-370
-153
-106
-135
-130
-169
-203
-14
-367
-239
-236
-48
-98
-388
-386
-319
-354
-36
-356
-324
-332
-66
-200
-305
-197
-172
-272
-320
-279
-280
-81
-12
-310
-166
-72
-192
-71
-250
-195
-49
-317
-237
-357
-37
-380
-157
-128
-60
-163
-176
-122
-309
-231
-304
-338
-109
-184
-278
-311
-46
-95
-51
-277
-74
-91
-134
-89
-80
-201
-77
-119
-270
-116
-6
-271
-314
-283
-365
-282
-182
-113
-220
-42
-342
-355
-261
-264
-8
-84
-124
-235
-185
-205
-21
-251
-306
-382
-198
-381
-108
-281
-30
-161
-103
-344
-90
-33
-83
-234
-102
-268
-59
-219
-139
-297
-179
-53
-209
-43
-158
-204
-260
-167
-318
-262
-215
-263
-232
-240
-292
-170
-346
-301
-345
-325
-110
-15
-269
-142
-94
-121
-190
-328
-371
-246
-321
-349
-193
-323
-358
-241
-73
-50
-41
-143
-287
-375
-82
-19
-266
-362
-5
-13
-63
-363
-155
-173
-326
-315
-291
-125
-257
-40
-248
-70
-350
-226
-366
-221
-273
-252
-191
-258
-202
-233
-353
-9
-383
-52
-69
-187
-137
-65
-23
-129
-288
-18
-68
-29
-188
-127
-289
-299
-189
-57
-85
-7
-376
-313
-218
-307
-140
-337
-149
-78
-45
-4
-24
-26
-168
-145
-1
-295
-329
-244
-364
-76
-343
-58
-54
-213
-35
-322
-369
-136
-17
-146
-123
-230
-3
-39
-171
-214
-308
-243
-227
-61
-75
-285
-374
-312
-115
-132
-162
-118
-199
-138
-335
-216
-333
-293
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.08
-10 -0.85
-11 -0.85
-12 0.27
-13 0.27
-14 0.33
-16 0.27
-17 0.27
-19 0.14
-2 -0.57
-20 0.57
-21 -0.14
-22 0.36
-23 -0.15
-24 -0.15
-26 -0.15
-27 -0.15
-28 0.59
-3 -0.57
-30 -0.15
-31 0.29
-32 0.25
-33 0.04
-34 0.23
-35 -0.15
-36 -0.15
-37 0.55
-38 -0.15
-39 -0.15
-4 -0.54
-5 -0.54
-53 0.36
-54 0.36
-55 0.37
-57 0.15
-58 0.15
-6 -0.99
-61 0.15
-62 0.15
-65 0.15
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-71 0.15
-72 0.4
-73 0.4
-74 0.4
-75 0.4
-8 -0.57
-9 -0.7
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-4 9 10 11 37 cation
-5 1 8 31 33 34 rings
-5 4 5 14 17 18 rings
-6 21 23 24 26 27 30 rings
-6 33 34 35 36 38 39 rings
-6 4 5 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0097A1FE00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.2509
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.275
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18271810077751623709
-10190108 129 18337124405103637988
-10258939 38 17023172864404847717
-10674148 151 17988654042858053308
-10675989 125 18266740380081506144
-12422481 6 18187921759857190045
-12677640 9 17764023962398575567
-12788726 201 18271256018343971540
-1361 2 18335982085932156512
-13782708 43 15647344069760582275
-14028597 1 18270974521617864213
-14114211 80 18120940770240045574
-14394314 77 18270401719199636345
-14400156 260 18126876874974558841
-14784336 7 17767106976091704383
-14790565 3 18265893738435754348
-15001296 14 18264489666477406036
-15274700 259 18116414966365978781
-15392192 104 17460333259265378799
-15406563 185 17631186340508808512
-15721738 202 18260264135980893344
-17980427 23 17846774106060173263
-19315092 285 16155096206899248258
-20764821 26 17977363247819342320
-3178227 256 18259982678880403458
-373842 8 18267019454002511341
-392239 28 18334849511282457119
-394071 54 18334295379039150543
-469060 322 16735249080367092911
-56638632 10 17692548014253662505
-58083652 198 18335967723893925535
-5951187 136 17987527073171856092
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.86
-16.85
-6.06
-1.99
-24.19
-1.64
-0.28
--0.76
--7.84
--7.35
--1.24
-0.81
-0.36
--3.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1605.17
-
-> <PUBCHEM_SHAPE_VOLUME>
-421.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL284436.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL284436.sdf
deleted file mode 100644
index 6ad2885cfbe1f18907200bb21f210d8d7ecc58fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL284436.sdf
+++ /dev/null
@@ -1,427 +0,0 @@
-44278104
-  -OEChem-10052115193D
-
- 64 66  0     1  0  0  0  0  0999 V2000
-   -0.1497   -3.8242    2.9829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3328   -2.4555   -1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5735    0.4057   -0.4496 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7347    1.2290   -0.6864 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2655    2.1131   -1.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2571   -2.2858    0.4976 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2576   -0.6973   -2.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8008    0.5261   -3.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4125   -0.1051   -1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1837    2.4136   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.7107    1.0836    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1202   -0.8635    0.0283 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3741    3.2467   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3316    2.4018   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6392    0.3439   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4984   -0.9540   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4141    3.2070    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2062   -1.9441   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7480    2.4211    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2684   -3.3191    0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5770    1.5924    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9980    2.5197    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1526   -2.7333    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4272   -4.4315    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6561    0.8621    3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0771    1.7896    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5382   -1.9832   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9062    0.9608    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9383   -1.3825   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4245   -0.1371   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8753    0.4150    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2552    1.2745    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2400   -0.9005    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0216    4.1069   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9366    3.6613    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2133    3.0087   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8611    2.1272   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3235    0.1868   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6699    0.7117   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2654   -0.9837    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6565   -1.8244   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0791    3.4828    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0545    4.1611    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0109    2.9762   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7365    1.5439   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2476   -1.8019    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4247   -3.7709   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3871    1.5121    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1505    3.1674    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8800   -3.5423    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2543   -2.0491    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2831   -5.2449    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4395   -4.8476    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4808   -2.6663   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8152   -1.1808   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5233    0.2175    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0508    1.8676    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7463    0.3917    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6603   -2.1877   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9796   -0.6825   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1777    0.5894   -4.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7085    0.9711   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3003   -0.5431   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2928    0.3685   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 44  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  2  0  0  0  0
-  8 30  1  0  0  0  0
-  8 61  1  0  0  0  0
-  8 62  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 63  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 56  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 29 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44278104
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-28
-51
-37
-124
-63
-42
-102
-55
-80
-114
-59
-29
-43
-110
-135
-19
-138
-73
-130
-76
-38
-104
-108
-117
-68
-17
-60
-79
-120
-26
-21
-52
-69
-134
-123
-32
-93
-78
-20
-34
-122
-87
-41
-6
-10
-11
-22
-125
-105
-103
-57
-9
-91
-53
-18
-107
-67
-89
-8
-62
-109
-88
-40
-141
-98
-119
-95
-83
-126
-86
-23
-66
-94
-50
-131
-31
-24
-128
-136
-46
-36
-75
-64
-137
-45
-74
-72
-65
-44
-39
-7
-90
-58
-106
-49
-5
-96
-77
-115
-35
-25
-81
-54
-70
-15
-3
-127
-118
-116
-71
-33
-30
-132
-99
-2
-142
-129
-48
-84
-121
-56
-100
-4
-82
-14
-47
-13
-12
-92
-97
-27
-111
-133
-112
-113
-140
-85
-101
-16
-139
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.29
-10 0.27
-11 0.27
-12 0.33
-14 0.27
-15 0.27
-17 0.14
-18 0.57
-19 -0.14
-2 -0.57
-20 0.3
-21 -0.15
-22 -0.15
-24 0.29
-25 -0.15
-26 -0.15
-28 -0.15
-29 0.25
-3 -0.54
-30 0.55
-4 -0.54
-44 0.36
-45 0.36
-46 0.37
-48 0.15
-49 0.15
-5 -0.99
-56 0.15
-57 0.15
-58 0.15
-6 -0.73
-61 0.4
-62 0.4
-63 0.4
-64 0.4
-7 -0.7
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 8 donor
-1 9 donor
-4 7 8 9 30 cation
-5 3 4 12 15 16 rings
-6 19 21 22 25 26 28 rings
-6 3 4 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A3A15800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.3313
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18410851044944064742
-12156800 1 17751924872280066322
-13122387 1 17334469637429074227
-13402501 40 18130218371961385816
-13617811 41 18188765038474932357
-13947920 24 18123214509010773836
-14114211 68 18047779025561418583
-14251757 17 18131350787286176052
-14931854 50 18269277871932987108
-14932702 115 18123214504409962100
-20531524 4 18340760533359352434
-20600515 1 17972299979108333140
-20642791 35 18201148859533767037
-20764821 26 18195222478157449145
-20905425 154 18126815301541960739
-23559900 14 18343012315867321701
-238918 7 17772161332275978472
-3052486 1 18334565842146670184
-469060 322 17683571407940025386
-484985 159 12604895129302423892
-508706 21 18268978950767587846
-6823239 73 18272363191907806640
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-578.52
-7.85
-5.3
-3.03
-1.85
-3.68
--0.54
--1.75
-6.98
--1.61
--2.71
-4.26
-0.1
-1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1184.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL289369.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL289369.sdf
deleted file mode 100644
index 2479e4030f46fcd16aa420878b376078c758dd44..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL289369.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-460897
-  -OEChem-10062121573D
-
- 37 38  0     1  0  0  0  0  0999 V2000
-    0.4568    0.3879   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9167    2.5965    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9435    1.5619    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9166   -1.7128   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8769   -2.7992    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6942    2.3425   -1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0739   -2.9341   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8580    1.2067    1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0626   -1.5401    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7105    1.0525   -1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7201    1.8196    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8575    0.0286   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6406    0.8608    1.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.1051   -0.6801    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5596   -0.3210    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9846   -1.8524    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6428    1.1878   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8133    0.4655   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7889    1.1854   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8893   -0.9035   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9888   -1.5823   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8883    0.5068    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9884   -0.8770    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8369    1.7422   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8982    2.5384    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7771    0.5532   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6287   -0.7075   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6202    0.4726    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7539   -0.8903    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9344    3.0377    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3066    2.2924    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7073    2.2627    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1236   -1.4619   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5270   -2.4799   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2940   -3.2510   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6210    2.1501    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9609   -2.4879    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 17  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-460897
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-31
-16
-23
-27
-14
-30
-28
-2
-21
-29
-6
-24
-5
-26
-8
-3
-25
-22
-4
-11
-20
-13
-19
-18
-17
-10
-12
-7
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.43
-10 0.28
-11 0.28
-12 0.14
-13 0.42
-14 -0.12
-15 -0.29
-16 0.71
-17 0.63
-18 0.09
-19 -0.15
-2 -0.68
-20 -0.15
-21 0.08
-22 0.08
-23 0.08
-29 0.15
-3 -0.68
-30 0.4
-31 0.4
-32 0.15
-33 0.15
-34 0.5
-35 0.45
-36 0.45
-37 0.45
-4 -0.65
-5 -0.57
-6 -0.57
-7 -0.53
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-3 4 5 16 anion
-6 10 11 12 13 14 15 rings
-6 18 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0007086100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.5226
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.048
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17771055296439931153
-11552529 35 18129377279804744735
-11578080 2 17314204791784106053
-11640471 11 13254786941185526077
-12107183 9 18196661700624513633
-12403259 327 17989487403081504949
-12553582 1 17676481735568436339
-12596599 1 17968086581984154427
-12616999 72 13623527965427897056
-12633257 1 17988934340290498835
-12670546 177 11169910593694251059
-12714826 92 18043240263047403556
-12892183 10 18199747119177840137
-13103583 49 18058457521007824171
-13224815 77 17240754116618500173
-13533116 47 18200024179239712223
-13583140 156 17631437037917953721
-13965767 371 14045473193228118557
-14178342 30 17835792367666763734
-14251764 30 18269564844985411390
-14252887 29 18041278884453323813
-14289901 80 18198904910440341953
-14341114 176 18273219694138126162
-14420673 8 18194973937059295831
-15209289 33 18334295344531797179
-15238133 3 17489036945947080736
-15295992 7 17489862726846024489
-15537594 2 17968668111634035322
-16752209 62 17678155136769168069
-17492 89 18192155008705735083
-17804303 29 18412548682449827679
-1813 80 17458063776438450701
-18981168 100 11958888367628403532
-19078846 21 17846222128898899128
-19784866 135 18262518070124130188
-20291156 8 18113617884843126071
-20645477 70 17168704279565692423
-21033648 29 15195001566545058106
-21731516 1 17313650590630962637
-22393880 68 11386359310266235378
-2255824 54 17317896002921655013
-22950370 63 18187937131460628918
-23503958 8 18408889507895065881
-235170 7 13190342348620920339
-23559900 14 18341893021614392237
-23566358 27 18261962954454957180
-238 59 12324253736828940390
-3286 77 18131344232802117959
-3472631 163 9943531791267930643
-5104073 3 18342470265714450985
-6669772 16 15069198912956436548
-6786 2 17478324696890895928
-7097593 13 18341047544496290053
-7970288 3 17749108876725284635
-8509985 295 17632297830831359145
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-420.51
-9.54
-2.72
-1.57
-3.79
-0.79
-0.48
-5.32
-2.14
--0.98
-0.01
--0.7
--0.68
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-906.396
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL289959.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL289959.sdf
deleted file mode 100644
index d167ad64ba413a69ce806d98c5a13a8661eb72a4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL289959.sdf
+++ /dev/null
@@ -1,236 +0,0 @@
-324081
-  -OEChem-10062121573D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    0.7586    0.5604   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1401   -1.6143   -0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4967   -1.9727   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6206    0.2597   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3662   -0.2936   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6873   -0.6477    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1194    0.3806   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8317    1.6430    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9580   -0.1314    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1120    2.1315    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1761    1.2430    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0944    1.0634   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5102   -0.4830    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2336   -2.3839   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4466    0.8845   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8624   -0.6618    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8307    0.0222    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5786    1.3699   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0212    2.3629   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8079   -0.8055    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2790    3.1991    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1787    1.6159    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8102    1.7384   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7754   -1.0171    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0866   -3.4525   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2007    1.4169   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1616   -1.3309    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8836   -0.1164    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2 14  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  2  0  0  0  0
-  6  9  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 20  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-324081
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-8
-7
-2
-6
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.6
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.47
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.4
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.62
-5 0.41
-6 0.31
-7 0.1
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-3 1 2 5 cation
-3 2 3 14 cation
-6 2 3 4 5 6 14 rings
-6 4 6 8 9 10 11 rings
-6 7 12 13 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0004F1F100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.3393
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.619
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18337675316622509110
-11132069 177 18341615893186562077
-12107183 9 17684923609948163736
-12173636 292 18412538833979028628
-12236239 1 18113618993277069004
-12251169 10 18334294253673030484
-12390115 104 17986972773092840225
-12403814 3 17967248685388559293
-12500047 106 18273209803087113926
-12670546 56 18336538400066042804
-13140716 1 18196941182941958121
-13167823 11 18259985981129531154
-13380535 76 18341332197980888807
-13862211 1 18268991050645541351
-13897977 58 18408327708666007468
-14420673 8 18120936110317483218
-15042514 8 18267590276836720959
-15256400 18 18196091045388953922
-15375358 24 17418092126801704524
-15375462 189 17895185598208610192
-15536298 74 18199752453321805358
-15669948 3 18340485676579195759
-16752209 62 18342163509932981711
-17804303 29 18343021137550097753
-1813 80 17023189254611861670
-18186145 218 15697997431494189132
-19050596 39 18186799205930077152
-19422 9 18186800305404833554
-20279233 1 16773799207956603622
-20510252 161 18201163174116582249
-20645477 56 18343024393156478472
-21065198 48 18260264161866338746
-21267235 1 18335148608646814986
-212916 134 18201143365426505530
-21524375 3 18341891849267440959
-23402539 116 18343012320673128023
-23557571 272 17774452680011583095
-23559900 14 18059303080542395966
-2748010 2 18123204402804597759
-4214541 1 18410575089369691268
-474 4 17315082292816273748
-474229 33 18412265039137189415
-495365 180 17059771114289943670
-5104073 3 18334573581667292872
-5706482 22 18341328916657425551
-573450 72 18409158926872196338
-58807428 26 18265060145819519643
-7097593 13 18188196599251937298
-7364860 26 17840871772380123679
-77492 1 18040996271631656356
-9709674 26 18342745130315071318
-9862522 239 18190449476991631109
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.91
-9.28
-2.01
-0.87
-5.67
-0.52
--0.08
--2.55
--1.39
--1.89
-0.17
-0.65
-0.01
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-742.036
-
-> <PUBCHEM_SHAPE_VOLUME>
-174.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL291126.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL291126.sdf
deleted file mode 100644
index 468002eff3ca686d6095e7e74327014315138640..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL291126.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-9932061
-  -OEChem-10062121573D
-
- 49 56  0     1  0  0  0  0  0999 V2000
-    0.4584   -2.6730   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2002   -3.9303    2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2206    4.4454    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2594    3.3919    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6319   -0.9610   -0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2478   -1.6356   -0.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1041    4.2853    0.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6264   -2.3766   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.5569   -3.3168    0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.5726   -2.8956   -0.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0690   -3.4005    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6325   -0.0499   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7552   -0.3715   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9471    1.3503   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6534    0.7402   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7698   -0.1535   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6182   -1.4341   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3971   -2.9508    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4037    1.2050   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8934   -0.0479   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0445    2.3861    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3005    2.0714    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1233   -0.5234   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6603   -2.3818   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1811    3.8184    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0518    3.2941    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4543    2.1529   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2527    0.3274    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1190    0.4474   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9810   -1.9606   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7905    1.7702   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2757   -0.6230    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4929   -2.6009   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8594   -4.3188    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2750   -3.6200   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2262   -4.4376    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2362   -2.8126    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1329   -1.9738    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4604   -2.9391    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4056   -1.5557   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4535   -3.4362   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2427    3.1995    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5279    1.3628    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3293    5.2595    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2964   -3.8318    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1613    0.1605   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7848   -2.6906   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5749    2.5179   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3088   -0.3080    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4 26  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 28  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 41  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 32 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9932061
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.56
-10 0.54
-12 -0.05
-13 -0.05
-14 -0.01
-15 -0.01
-16 -0.15
-17 -0.15
-18 0.28
-2 -0.68
-21 0.09
-22 0.09
-23 -0.15
-24 -0.15
-25 0.54
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.37
-45 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-6 -0.04
-7 -0.49
-8 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-5 1 8 9 10 11 rings
-5 5 12 14 16 19 rings
-5 6 13 15 17 20 rings
-5 7 21 22 25 26 rings
-6 12 13 14 15 21 22 rings
-6 16 19 23 27 29 31 rings
-6 17 20 24 28 30 32 rings
-7 1 5 6 8 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00978D1D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-129.7522
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.999
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18341043009237529423
-10074138 170 16892821079380954530
-10906281 52 18053688011560675204
-10967382 1 17981045528702285069
-1100329 8 18123188180011513532
-11007060 377 18337969947901172888
-11578080 2 17241877684279338079
-12553582 1 18341040883144211311
-12788726 201 18337678619916076832
-13140716 1 18050003595145075753
-138480 1 16250263086678628436
-14020679 6 17828481710663988578
-14787075 74 18335703909100127566
-14790565 3 18339652259904009533
-15420108 30 17770812046941590257
-15927050 60 18053674576681427213
-16112460 7 17982753049117766137
-16728300 4 17753013217187987240
-18681886 176 18058163015464892735
-19319366 153 18114741667832569702
-19591789 44 18413110584368321260
-20642791 178 18117572927364538645
-20905425 154 18270967821257476878
-21421861 104 18263934228458488307
-22113638 7 18126846229437876933
-23558518 356 18192164710503502772
-23559900 14 17983577700234880776
-24771293 8 17843676905409596936
-283562 15 18412549816200270600
-3178227 256 18192162709771449235
-335352 9 18269276948530933229
-34934 24 18413951685479004583
-350125 39 18340210696057110884
-352729 6 17764872390517600837
-392239 28 18411143545159891506
-469060 322 18340499910190843345
-6004065 56 18055625377134962527
-6138700 20 18412549842381388302
-7097593 13 17612024876588289650
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-620.12
-8.21
-5.9
-1.04
-1.95
-2.27
--0.45
--0.34
-0.94
--0.53
--2.17
--0.59
--1.19
--1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1462.374
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL29197.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL29197.sdf
deleted file mode 100644
index 3a08dfe9a6e5f724e6d5d38775d7c6f80b7fa6c0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL29197.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-4705
-  -OEChem-10062121573D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    5.4648   -0.7739   -2.2760 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3248    2.3345   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9623    0.1410   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2958    0.3891    0.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2510   -2.7915    0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9415   -1.9259    0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9324   -0.4247    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7486   -1.5424    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4107   -0.6889    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4637    0.8766    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8165    1.0718   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0988   -1.3179   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6348   -0.0268   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6676    0.5640    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0668   -2.9154    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2801   -0.0780   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4309    1.3822    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6429    0.0967   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7938    1.5569    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3998    0.9140    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3173    3.0202   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8443    0.1381    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8441    1.7521    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7547   -2.1663   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9128    1.0712    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4616   -3.9240    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6952   -0.7060   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9725    1.8892    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3832    2.1932    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4628    1.0607   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2920    3.1454   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7591    4.0092   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9142    2.4779   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7979   -0.8228    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8637    0.2883    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5961    0.9523    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6  9  2  0  0  0  0
-  6 15  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 12  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 24  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4705
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-58
-33
-24
-15
-41
-55
-48
-9
-40
-57
-10
-20
-53
-16
-46
-45
-12
-35
-14
-19
-47
-32
-42
-54
-37
-25
-43
-30
-39
-44
-1
-56
-34
-4
-38
-27
-36
-23
-13
-18
-2
-17
-29
-50
-49
-8
-5
-52
-51
-28
-26
-21
-22
-31
-11
-7
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.11
-10 -0.15
-11 0.08
-12 -0.15
-13 0.08
-14 0.1
-15 0.47
-16 -0.15
-17 -0.15
-18 0.11
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.28
-22 0.28
-23 0.15
-24 0.15
-25 0.4
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-4 -0.6
-5 -0.62
-6 -0.62
-8 0.31
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-3 4 6 9 cation
-3 5 6 15 cation
-6 14 16 17 18 19 20 rings
-6 5 6 7 8 9 15 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0000126100000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.6943
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.846
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17544471316017401955
-10498660 4 18336820892723746908
-10591671 39 18040725774702215167
-10615611 76 16951146009516416180
-10670039 82 18041567940558976580
-12173636 292 18409157822849472951
-12236239 1 17313097588312155960
-12390115 104 18269562646136073001
-12403259 415 18412263908753948388
-12596602 18 16226054426321169192
-12788726 201 16954522798999607658
-12916748 109 18335421283261858072
-13140716 1 18118966038814156433
-13544592 145 18343871013463498534
-14251757 17 18130791140178384320
-15042514 8 18191307289582991259
-15575132 122 17894914014378416173
-18186145 218 18273498966150087424
-200 152 15841558474605561650
-20645477 56 18340767143145235520
-20645477 70 17203618077689848492
-21033648 29 18340756100626744328
-21065201 7 18410854399967760562
-21279426 13 18269559330442003950
-221357 26 17989208131333742776
-22393880 68 18343302540018935750
-23366157 5 17752480954249082715
-23402539 116 18269827765148846030
-23536379 177 16271933709558743099
-23557571 272 18125158483695807890
-23559900 14 18201722894871521856
-3004659 81 18336552625884242958
-3298306 158 18272655610857385590
-350125 39 18264767666714609739
-4028521 119 18343299266895016856
-474 4 17458347433469543818
-495365 180 17346025762883709242
-5104073 3 18189333464452698353
-5281201 14 18202288026373352668
-59755656 215 18341336612806368567
-633830 44 18273206525794737814
-9709674 26 18129665343509226638
-9981440 41 18260261937031523827
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-432.01
-12.61
-2.67
-1.28
-4.29
-0.4
-0.53
--4.56
-3.11
--1.81
-0.17
-1.86
--0.25
-2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-927.551
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL291975.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL291975.sdf
deleted file mode 100644
index e227456a6373b12788937828935af32d3153b215..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL291975.sdf
+++ /dev/null
@@ -1,527 +0,0 @@
-10940039
-  -OEChem-10052120443D
-
- 66 72  0     1  0  0  0  0  0999 V2000
-   -3.5107    1.7551    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8544   -2.7682    2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1474    2.2732    0.9478 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0511    2.5318   -0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9285   -0.5296    2.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6848   -3.0235   -1.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2640    3.1660   -0.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.5588    3.9572    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4463    2.1948   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0222    3.6624    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0606    2.7756   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5332    1.8390    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4635    1.5935    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7504    1.2248    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1416    1.9649   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5169    0.2627    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6435    0.4072    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0946    3.6451   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3151    2.0231   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6089   -1.0687    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2692    3.6859   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3686    0.6300    2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3635    2.8882   -2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9944   -1.9027   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6546   -0.6090    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7323    0.1235   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5289   -1.6001    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7343   -2.5643    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532   -2.2060   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5653   -3.2591   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7567   -1.9356    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8342   -1.2032   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2805   -2.6372    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8464   -2.2326   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5725   -4.0263   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9242   -3.5535   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4242   -3.4008    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5658   -4.0838   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2977    3.8663   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9376    3.6304    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3829    5.0292    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1147    1.1772   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0754    2.5570   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6635    4.3350    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2566    3.7842    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0155    1.9364    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1139    2.4813    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1920    1.2629    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2543    4.2736   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1769    1.4076   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3287    4.3505   -3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2660    2.9370   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5831   -0.3892    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7384    0.9137   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5636   -0.5884    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4943   -1.9061   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7685   -2.7370    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9071   -1.4348   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1853   -2.1123    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9279   -3.2653   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6886   -4.5610   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9264   -4.6447   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8914   -3.2013   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1273   -3.2027   -3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2027   -3.4698    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4603   -4.6744   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 31  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 32  2  0  0  0  0
- 26 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 33  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 35  2  0  0  0  0
- 31 34  2  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 38  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10940039
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-220
-64
-210
-114
-213
-12
-138
-178
-163
-223
-25
-37
-177
-120
-222
-92
-171
-17
-89
-58
-110
-216
-196
-51
-104
-172
-29
-121
-5
-142
-191
-94
-217
-52
-45
-85
-170
-75
-186
-119
-135
-34
-168
-189
-91
-187
-151
-80
-71
-214
-139
-47
-20
-149
-55
-153
-76
-201
-77
-73
-146
-10
-42
-41
-157
-207
-156
-106
-190
-209
-204
-70
-182
-132
-117
-57
-63
-165
-82
-147
-198
-150
-128
-215
-21
-202
-60
-123
-19
-36
-35
-192
-15
-97
-211
-79
-219
-54
-32
-9
-98
-193
-194
-118
-96
-148
-126
-197
-23
-161
-112
-46
-7
-183
-28
-137
-59
-195
-83
-50
-162
-141
-13
-152
-74
-122
-125
-158
-81
-49
-180
-68
-164
-38
-174
-221
-131
-134
-8
-208
-169
-101
-116
-53
-166
-205
-206
-61
-26
-11
-199
-107
-66
-86
-129
-159
-99
-78
-136
-90
-113
-22
-212
-130
-127
-218
-4
-30
-72
-140
-69
-87
-144
-188
-200
-124
-175
-173
-154
-109
-48
-16
-155
-93
-56
-102
-40
-185
-105
-14
-6
-65
-84
-203
-167
-143
-24
-160
-133
-108
-44
-3
-62
-181
-39
-88
-18
-111
-67
-27
-33
-95
-2
-103
-176
-43
-179
-184
-31
-115
-100
-145
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 0.27
-11 -0.15
-12 0.41
-13 -0.3
-14 -0.05
-16 0.06
-17 -0.14
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.06
-21 -0.15
-22 0.62
-23 -0.15
-24 -0.05
-25 -0.15
-26 -0.15
-27 0.62
-29 -0.3
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.26
-37 -0.15
-38 -0.15
-4 0.05
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-65 0.15
-66 0.15
-7 0.26
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 3 7 8 9 10 rings
-5 4 11 13 14 15 rings
-5 5 16 20 22 27 rings
-5 6 24 28 29 30 rings
-6 11 15 18 19 21 23 rings
-6 17 25 26 31 32 34 rings
-6 28 30 33 35 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00A6EE8700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.2037
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.16
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17749396948887195746
-10928967 22 18411706512884045022
-11513181 2 17485948616033460614
-12156800 1 17477142502172061650
-12422481 6 18265638548906815395
-13122387 1 18411697648124274018
-1361 2 17909522005410505405
-13761468 95 18051998943226382334
-14918310 93 18408606968051549443
-15484559 13 17540215819233092581
-15664445 248 16752940068066396845
-16067689 391 16620972310519933798
-161222 619 17835530314774797881
-20764821 26 18341323419246947598
-3027735 51 18053075592083891175
-3298306 158 18046612426581447540
-508706 21 18187640280632633388
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.36
-9.12
-6.91
-2.83
-10.43
-0.44
-0.43
--0.36
--1.9
--0.4
-2.94
--3.99
--0.02
-2.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1698.385
-
-> <PUBCHEM_SHAPE_VOLUME>
-398.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL293338.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL293338.sdf
deleted file mode 100644
index 52b4afd0180576bded514521611bde48b4d60729..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL293338.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-44299157
-  -OEChem-10062121573D
-
- 64 70  0     1  0  0  0  0  0999 V2000
-   -0.6763   -2.0494   -1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4451   -2.0863    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2323    4.9146   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6937    2.8181    1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5300   -0.1876   -0.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2162   -1.4096   -0.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8123   -1.8705    1.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8232   -1.5361   -1.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2959   -2.5396    0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3853   -2.5224   -0.9642 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.1996   -2.9551    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0090   -3.4542    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3436    0.4852   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491   -0.0876   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3354    1.8952   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0248    0.8380   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8562   -1.5028   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4597    0.8363   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6052   -1.4506   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7800    2.0678   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1079   -0.1436   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7309    2.7792    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9967    2.2159    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8712    0.8139   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4785   -2.5538   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5477    3.2311    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5715    4.2368    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5060    0.0130   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2074    3.0541    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1669   -2.3958    3.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2329   -3.1722    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5909    1.9815    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9390    3.1806    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8499   -2.3551   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3595   -1.0891   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5669   -3.4545   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9969   -3.1162   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5784   -3.7898    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8546   -3.6914    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3131   -4.4099   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6198   -0.7095   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8861   -1.3713   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8314   -2.4438   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6468   -1.3570    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4362   -0.0973   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1024   -3.5546   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0912    4.1975    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2215    4.3852    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4276    4.7325    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9551    0.9772    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9853    2.7716   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0911    4.1260    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7730   -2.9077    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8237   -3.0742    3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0794   -1.5624    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1286   -2.7553    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7041   -3.7585    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5539   -3.8123    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6766    1.9429    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5098    4.0818    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5248   -3.2048   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4290   -0.9531    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0757    5.8459   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5166    3.3271    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 63  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 64  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 26  2  0  0  0  0
- 21 28  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 32  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 34  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44299157
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.54
-11 0.27
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.56
-22 -0.14
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.42
-28 -0.15
-29 0.42
-3 -0.68
-30 0.27
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.68
-44 0.36
-45 0.15
-46 0.15
-47 0.15
-5 -0.04
-50 0.15
-59 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.4
-7 -0.9
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-5 5 13 15 18 20 rings
-5 6 14 16 19 21 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 22 23 rings
-6 18 20 24 26 32 33 rings
-6 19 21 25 28 34 35 rings
-7 1 5 6 8 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A3F39500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-147.4359
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.383
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17469641801673053553
-10675989 125 17979889908429136125
-10906281 52 18125742109721954036
-10967382 1 18125439709274174236
-1100329 8 18339924805511271372
-11513181 2 17988076807283697596
-11578080 2 16915915513531010642
-11607047 403 15977728742035775885
-12107698 1 18410853304176515667
-12293681 4 18193848045699689618
-12422481 6 18196678331080931371
-12788726 201 17972877248387891033
-13140716 1 18412544292972450636
-14020679 6 18260839167429067506
-140371 6 17974564998509809836
-14725015 67 18121773933196455448
-14787075 74 18045228145536454687
-14790565 3 18124602981295253764
-15420108 30 17483390829907345445
-15439362 3 18410851079400073260
-16112460 7 18129675101163675600
-19319366 153 17824550673169363882
-19591789 44 18339923701715518245
-19930381 70 17618781804905807679
-20764821 26 18409175423657035376
-21197605 99 18342186583588922635
-23558518 356 18263080066584080333
-23559900 14 18342451526835623288
-3178227 256 18194416498028827225
-335352 9 18270116786636537628
-34934 24 18052252895715173365
-350125 39 18339651125783976581
-392239 28 17834403319323993803
-5171179 24 18201994478285335914
-70251023 43 18127108978943434727
-9896288 288 16537621576570551138
-9981440 41 17836910566913685312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-681.86
-8.07
-5.93
-1.47
-3.95
-3.4
-0.67
--0.34
--0.06
--1.8
-1.21
--0.51
--1.38
-1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1545.863
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL293750.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL293750.sdf
deleted file mode 100644
index 56c9378c14d0a79d7e11b7ad930eacfbcb81c459..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL293750.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-44299145
-  -OEChem-10062121573D
-
- 63 70  0     1  0  0  0  0  0999 V2000
-   -0.9682    1.8635    1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7925    1.4791   -0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9020   -4.0357   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5793   -2.4606   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5452   -0.1152    0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663    1.5355    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1981    1.6361   -1.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0397    1.1681    1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7035    2.0840    0.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7225    2.6542   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0265    2.4980    1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6001    3.3442   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2701   -0.5923    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9227    0.1861    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0552   -1.9915    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1442   -0.5477    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0052    0.9700    2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3092   -1.2759    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3217    1.8142    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4534   -2.3885    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1331   -2.6777   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0431    0.6129    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2719   -1.9167   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4640   -4.0856   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7081   -1.4769    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9807    3.0609    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0269    2.1076   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2003    1.2809   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0401   -3.6590   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4090   -2.7708   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4415    0.7298   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7394    2.4463   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2459   -2.7436    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4224   -3.8274   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3576    3.1225    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0816    1.9711    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0902    2.9479    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2083    3.4403   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4963    3.1901    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1774    3.8052   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0727    4.2122    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6119    0.2307    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0107    0.6667    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1159    1.9050    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2178   -4.7573    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0219   -4.4317   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4026   -0.6617    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4313    3.9771    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3422    1.3805   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8989    2.1892   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1241    3.0605   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7362    0.6996   -3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6685    2.1528   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9658    0.6063   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4101   -4.5215   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0484   -0.1436   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5516    1.9143   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3142    3.1571   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1671    2.9788   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3249   -2.8736    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8500   -4.8075   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8641    4.0830    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1542    2.0302   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 29  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 31  2  0  0  0  0
- 23 30  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 33  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 35  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 55  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44299145
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.56
-10 0.27
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-23 0.09
-24 0.42
-25 -0.15
-26 -0.15
-27 0.27
-28 0.27
-29 -0.15
-3 -0.43
-30 0.63
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.57
-47 0.15
-48 0.15
-5 -0.04
-55 0.15
-56 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.81
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-5 3 21 23 24 30 rings
-5 5 13 15 18 20 rings
-5 6 14 16 19 22 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 23 rings
-6 18 20 25 29 33 34 rings
-6 19 22 26 31 35 36 rings
-7 1 5 6 8 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A3F38900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.9286
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-72.209
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18053373581970023320
-10930396 42 17399195718557991754
-1100329 8 18196660592185561858
-11513181 2 16689369088949948086
-11578080 2 18261115140542382221
-12156800 1 18188790455531142839
-13140716 1 18340504273777285170
-140371 6 17972610054304195707
-14223421 5 18411140246735927250
-14790565 3 17908715264317758609
-14840074 17 17463140376538672860
-14955137 171 17615135815868983443
-15131766 46 12933448840711051775
-15324884 4 17896617097897396465
-15439362 3 18266734684601495608
-15484559 13 17327149080811758415
-19311894 1 17619632376056083095
-19591789 44 18268996560729236474
-20600515 1 17405156604054594756
-20739085 24 17471032727164159811
-20764821 26 18410291367945873318
-20775438 99 17909225253641383087
-23559900 14 18341608162540692314
-238 59 17539377978656013341
-3027735 51 18268422619406099335
-3380486 145 18335717052222325385
-350125 39 18411704322466593818
-469060 322 18115874181371687825
-484989 97 18336829685402386607
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-702.44
-8.12
-5.82
-1.53
-3.61
-3.94
-0.59
--0.39
--0.09
--0.09
-1.03
--1.21
--1.44
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1617.524
-
-> <PUBCHEM_SHAPE_VOLUME>
-360.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL294653.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL294653.sdf
deleted file mode 100644
index e542e8a8d8f8b95ff1aff8c69c8ab30c0c60b113..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL294653.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-44299187
-  -OEChem-10052120443D
-
- 60 67  0     1  0  0  0  0  0999 V2000
-   -1.0113    1.9353    1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7993    1.5632   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8054   -4.0548   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5057   -2.5050   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5995   -0.0492    0.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9389    1.5607    0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1813    1.6629   -1.9112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0823    1.2483    1.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.7128    2.1600   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0453    2.5438    0.9105 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7052    2.7011   -1.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5854    3.3836   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3283   -0.5493    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8771    0.2099    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1305   -1.9556    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0916   -0.5467    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3773   -1.2012    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0714    1.0812    2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3016    1.8156    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5348   -2.3305    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0507   -2.6634   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0083    0.5998    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2013   -1.9204   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3644   -4.0801   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7787   -1.3805    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9793    3.0525    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1373   -3.5948   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3295   -2.7958   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4117    0.6921   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6380    2.2477   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7230    2.5392   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3323   -2.6418    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5221   -3.7413   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3604    3.0897    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0704    1.9238    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0932    3.0378    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4781    3.2366    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2044    3.4617   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2251    3.7266   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0150    4.2969    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7023    0.3452    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0764    0.7898    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1769    2.0253    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9383    1.0293   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0932   -4.7368    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9332   -4.4317   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4630   -0.5526    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4412    3.9798    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5177   -4.4696   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0083   -0.1934   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2222    2.8941   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3948    2.8118   -3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2857    1.4432   -3.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5694    2.0093   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2878    3.1767   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1062    3.1449   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4130   -2.7550    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9618   -4.7171   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8815    4.0425    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1465    1.9639   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 27  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 49  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44299187
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.56
-10 0.54
-11 0.27
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-17 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-23 0.09
-24 0.42
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.63
-29 -0.15
-3 -0.43
-30 0.27
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.57
-44 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-7 -0.9
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-5 3 21 23 24 28 rings
-5 5 13 15 17 20 rings
-5 6 14 16 19 22 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 23 rings
-6 17 20 25 27 32 33 rings
-6 19 22 26 29 34 35 rings
-7 1 5 6 8 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02A3F3B300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.1332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.284
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18050037611286671315
-10675989 125 18335969875646732007
-1100329 8 18196376918180314346
-11513181 2 16833764639637711420
-11578080 2 18260267417114231813
-12156800 1 18188507872500420581
-13140716 1 18340221695051975699
-140371 6 17972327479889638755
-14223421 5 18411139142892389402
-14415360 78 17830726565410808188
-14790565 3 17980490279604055249
-14955137 171 17687475971557762243
-15324884 4 17896615994127763569
-15439362 3 18267015055766342944
-15484559 13 17255374056993503935
-16728300 4 17827599756884676522
-19591789 44 18268996556418483864
-20739085 24 17471031627694678043
-20764821 26 18338796715266098902
-20775438 99 17909224149850540839
-23559900 14 18341605959190840402
-238 59 17394978008499870909
-25019877 29 17556311884075178734
-283562 15 18126288776990119834
-3027735 51 18268986660281148759
-3380486 145 18335997423439933217
-350125 39 18411984702173864010
-469060 322 18189341345116435417
-484989 97 18336828581606308655
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-681.86
-8.22
-5.93
-1.4
-3.07
-3.49
-0.61
--0.4
--0.05
--0.29
-1.32
--0.95
--1.49
-1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1572.471
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL295132.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL295132.sdf
deleted file mode 100644
index bb6518403c0633f9736a49e971f789df1ca91260..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL295132.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-468758
-  -OEChem-10062121573D
-
- 63 69  0     1  0  0  0  0  0999 V2000
-   -2.7781   -3.7345    0.1185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3135    4.0346   -0.1199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0846    0.4519    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1588   -1.8925   -1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1193   -0.5675    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0428    1.6698   -1.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1290    1.3123    3.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7134   -2.5581    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9929    2.0615   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6278   -1.3154    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4629    1.4609   -0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2670   -0.2721   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0544   -0.8014    0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.5903   -0.6471   -1.4117 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.6704    0.4413   -1.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.3988    0.6236   -0.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.5731   -0.6944    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4017    0.9724    0.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.8169   -1.4099    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2339   -2.6444    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6561    0.7022   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1984   -2.7433    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0861   -0.8377    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9760    1.2655   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1686    0.5471   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8652    0.5664    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5194    2.6628   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0855    2.7340   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0531   -3.7831    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4354   -1.3751    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7553   -4.0445    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5725    0.9213   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4531   -5.0422    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9293   -5.1731    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2262    3.8891   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5935    3.9616   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3459   -0.6325   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7141   -0.3584   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5395    5.1076   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1512    5.1411   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6227   -1.4646    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7665   -0.4302   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3753    0.2001   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1030    1.4647   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2905    2.0500    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6954   -0.4968    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9251    0.7992    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3929    1.2642   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4294   -1.8005   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8310   -4.1879    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6251    1.5422   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0610   -5.9442    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3773   -6.1629    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3113    3.9039   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9691    0.2429   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1846   -0.7385   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8856   -1.5198   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0700   -0.1422    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1232    0.3930   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0397   -1.3592   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4412    1.0441    4.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1014    6.0374   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3500    6.1062   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 30  2  0  0  0  0
-  9 32  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 26  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 31  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 35  1  0  0  0  0
- 28 36  1  0  0  0  0
- 29 33  2  0  0  0  0
- 31 34  2  0  0  0  0
- 31 50  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 52  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 39  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 40  2  0  0  0  0
- 37 55  1  0  0  0  0
- 37 56  1  0  0  0  0
- 37 57  1  0  0  0  0
- 38 58  1  0  0  0  0
- 38 59  1  0  0  0  0
- 38 60  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 62  1  0  0  0  0
- 40 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-468758
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.04
-11 -0.05
-12 -0.42
-13 0.54
-14 0.28
-15 0.28
-16 0.28
-17 -0.05
-18 0.28
-19 -0.01
-2 -0.18
-20 -0.15
-21 -0.05
-23 0.09
-24 -0.01
-25 0.09
-26 0.28
-28 -0.15
-29 0.18
-3 -0.56
-30 0.54
-31 -0.15
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.18
-37 0.28
-38 0.3
-39 -0.15
-4 -0.68
-40 -0.15
-48 0.27
-49 0.4
-5 -0.56
-50 0.15
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-6 -0.68
-61 0.4
-62 0.15
-63 0.15
-7 -0.68
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-20
-1 10 cation
-1 11 cation
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 10 17 19 20 22 rings
-5 11 21 24 27 28 rings
-5 12 23 25 30 32 rings
-6 17 19 21 23 24 25 rings
-6 20 22 29 31 33 34 rings
-6 27 28 35 36 39 40 rings
-6 3 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0007271600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-195.1936
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-101.975
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17978824244562452096
-10675989 125 17759503496529560149
-10930396 42 18123718016838176864
-1100329 8 18338797943410194694
-12788726 201 18261951843970401648
-13140716 1 18338801233344619976
-1361 2 18410006680781654387
-13911987 19 18334580131138926260
-140371 6 18340488980079050212
-14068700 675 17987785440939534519
-14394314 77 18340207392906143521
-14790565 3 18410580556942355732
-14955137 171 18336562558982763410
-15320467 1 18410291414968629604
-15324884 4 17678165204452500429
-15420108 30 17699866024773140489
-15439362 3 18194393631264610581
-15927050 60 17619629082237186060
-16112460 7 18270969041366091448
-19311894 1 18411418436348162030
-19591789 44 18338517413801088328
-20028762 73 18272368680670640247
-20642791 105 17187557789957512953
-20764821 26 18265060304210790436
-20775438 99 17262113397082660135
-21796203 349 17975455461685265136
-22311459 1 18410573980877615367
-23559900 14 18124305275562765296
-283562 15 18268429040825630344
-3178227 256 18337401517131801243
-350125 39 18120659290504474795
-3886686 26 17763992029844290488
-463206 1 18337109076760601380
-469060 322 18339647728744823617
-6004065 56 18410284844243738031
-9961470 85 18054499481038440409
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-770.89
-10.01
-7.45
-1.24
-3.43
-0.26
-0.65
--0.76
--0.25
-1.53
--0.08
--2.15
-0.39
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1739.61
-
-> <PUBCHEM_SHAPE_VOLUME>
-406.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL296586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL296586.sdf
deleted file mode 100644
index 5d5c4bd9b22230fc9ad532e7fb6da562db62e8db..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL296586.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-3820
-  -OEChem-10052120443D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    5.8578   -0.8296   -0.2403 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7724   -3.5206    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4007    1.6269    0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2331   -1.7846    0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4001   -0.4761   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4187    0.5920   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7544   -0.0716   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1079   -1.7774   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7221    1.2510    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8805    0.6577   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6907   -0.4670    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0406   -2.4095    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0080   -0.7018   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8783    1.9777    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5030    1.9011   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0857   -0.2963    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1740    0.0115   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1078    1.3314    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8894    2.0414   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6811    0.9436    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6427   -1.6564   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7171   -2.4735   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0819    2.5371    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0604   -1.7321   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9079   -2.3784    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8265    3.0062    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9125    2.7875   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7303   -1.1426    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0159    1.8832    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3455    3.0103   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7602    1.0480    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 16  2  0  0  0  0
- 13 17  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3820
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.11
-10 0.05
-11 0.12
-12 0.57
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.11
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-23 0.27
-24 0.15
-25 0.37
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-4 -0.55
-5 -0.18
-6 -0.2
-8 0.24
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 3 5 6 7 9 rings
-6 10 11 15 16 19 20 rings
-6 7 9 13 14 17 18 rings
-7 4 5 6 8 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00000EEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.1784
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.804
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18196915864452952056
-10411042 1 17832990820935729723
-10608611 8 18341610485770255272
-10616163 171 18122628520393372620
-10906281 52 17987536861291488468
-10967382 1 18411419475238818756
-11370993 70 18411415103141427017
-12011746 2 18410009914269633677
-12236239 1 17530970172489679828
-12403259 226 18199180879369179881
-12403259 415 18410570665358697837
-12500047 106 18409445907954665284
-12507560 40 18341049726518972392
-12592029 89 18335984155953438691
-12730499 353 18191865618515611973
-13004483 165 17624400274879966359
-13140716 1 18341324608931724552
-13544592 145 18341903952617234678
-13583140 156 16950826090160895953
-138480 1 17545600059213238627
-14115302 16 18334868220829463668
-14178342 30 18119795061896522026
-14420673 8 18335701577740325626
-15042514 8 18191311679071281195
-15099037 51 18413109433627893622
-15196674 1 18341049704753901052
-15295992 7 17774719873926583624
-15375358 24 18272370875651616084
-16945 1 18192716863035534629
-17804303 29 18411142463123421420
-1813 80 16950278512480626276
-18186145 218 18201728322782074401
-19591789 44 18337389340192608866
-200 152 17346876736747618556
-20510252 161 18342459261802860809
-20602899 9 15769775775290626182
-20645477 70 17418100901662607508
-21033648 29 18338221709150216784
-21065198 57 18339359781547439104
-21267235 1 18411427210490717090
-21279426 13 18124600777997513254
-21478907 32 17979914140276196239
-21521239 73 17988343915578933207
-21524375 3 18342457028319406047
-21859007 373 17970883615106818468
-23175994 123 17489593363624269560
-23402539 116 18343294860237543853
-23558518 356 17972314294339539816
-23559900 14 18343020000222469336
-25 1 18270959038355285437
-2748010 2 18338248089271046983
-3004659 81 18261962830818855238
-335352 9 18412263909317989964
-350125 39 18409453570208314197
-351380 180 18342454837511532093
-4214541 1 18410575084774193008
-474229 33 18411136948665163615
-495365 180 17346305034273152144
-5104073 3 18340485664142525064
-532947 4 18199192780513255918
-559249 180 18335978671828898850
-59755656 215 18338517426369544495
-6138700 20 18196656190429886110
-633830 44 18200871773470600093
-69090 78 18341046397650136663
-7226269 152 18130503050989156328
-7364860 26 18050567340190050023
-81228 2 17905307869599267755
-8809292 202 18411140276874395362
-9709674 26 18269556207547072830
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.7
-9.74
-2.7
-0.74
-5.99
-1.55
-0.03
--2.26
-0.06
--1.09
--0.35
-0.07
-0.07
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-894.198
-
-> <PUBCHEM_SHAPE_VOLUME>
-219
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL296682.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL296682.sdf
deleted file mode 100644
index 7205ba51286ca8e4a17652dca3e581bfb8c87f41..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL296682.sdf
+++ /dev/null
@@ -1,241 +0,0 @@
-9995236
-  -OEChem-10062121573D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-   -4.9756    1.2537    0.2923 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1256   -2.3933   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7272    1.9735    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1681    0.2696    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1581   -0.1633   -0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2141   -0.1780    1.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0284   -0.1428   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0982    0.7231   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1609    0.6670    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3635    2.0176   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1939   -1.5420   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4949    0.4177   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4556    0.1453    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4832   -2.0780    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5952   -1.2454    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0752    0.2928   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4233   -0.0017   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4772   -0.0159    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1502    2.9692   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3293    2.7825    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6238   -3.1562    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5811   -1.6996    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5233    0.4133   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9664   -0.1196   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6996   -1.8853   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7467   -0.0771    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2003   -0.3932    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9995236
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 -0.3
-11 0.08
-12 0.36
-13 0.11
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.16
-18 0.72
-19 0.15
-2 -0.53
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.45
-26 0.4
-27 0.4
-3 0.03
-4 -0.62
-5 -0.62
-6 -0.9
-8 -0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 6 donor
-4 4 5 6 18 cation
-5 3 7 8 9 10 rings
-6 4 5 12 16 17 18 rings
-6 7 9 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-009883E400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.8159
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.837
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18259701224850937075
-10366900 7 17131844152919244500
-11132069 177 18342460335423033797
-11370993 70 15985105210685110055
-11646440 116 18059868255568912937
-12119455 92 16988841661867763309
-12236239 1 17749394767191345892
-12346177 29 18201716297443247767
-12403814 3 17458344131051091693
-12553582 1 18335707169000988127
-12592029 89 18041566840989027427
-12633257 1 18200856449190545824
-12670545 47 17275107275260126620
-13140716 1 18339083808534903497
-13538477 17 18114466742242713454
-13544592 145 17988373576116800070
-13581323 91 18409727365841177596
-13760787 5 17385723608091323983
-13862211 1 18410571817021550959
-14115302 16 18260555540673812660
-14386348 63 17846506928301414918
-15219456 202 17489588974104194236
-15375358 24 17989203754629867925
-15375462 189 17967530190050038072
-16752209 62 18408037420748565415
-16945 1 18410860949592413757
-17804303 29 18341054098695426977
-1813 80 16951403209981553778
-19049666 15 17630900300207799516
-19422 9 17603870052147489739
-200 152 16443060591188672756
-20028762 73 17985837166845414423
-20279233 1 17775853414543140302
-20510252 161 18200879482631077624
-20600515 1 18341606044563354152
-20645476 183 17604726588838086151
-22182313 1 18046633300655236733
-23184049 29 17978507868876899855
-232386 152 18335416928228173958
-2334 1 18051134988885049005
-23366157 5 17826796137811679629
-23402539 116 18342734117791629365
-23463225 33 18260829284677819631
-23557571 272 18059299854373545055
-23559900 14 18272098188605417252
-2748010 2 18195244653685618837
-350125 39 17906463121175591157
-4072396 5 18262792970049119257
-43471831 8 18335983060642183059
-465052 167 17749968742610614059
-495365 180 17131827621279028830
-5104073 3 18337112375237625457
-58807428 26 18337391543948948515
-5902787 121 18338234993557253568
-69090 78 17418371389769999007
-77492 1 17748830721899944804
-81228 2 17986976075374187993
-8272917 22 16733547109186424441
-90316 7 18261387828037389581
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-350.58
-8.37
-1.94
-1.13
-0.65
-0.54
--0.1
--0.75
--1.34
--1.94
-0.04
-1.71
--0.02
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-770.249
-
-> <PUBCHEM_SHAPE_VOLUME>
-195.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL298445.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL298445.sdf
deleted file mode 100644
index bb576eaf090b305fcf004ad6df70a18180d426b2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL298445.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-447961
-  -OEChem-10062121573D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    4.0876    0.2238   -0.6416 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4972    3.3495   -0.5128 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -1.5544    2.6030   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5375   -2.2838   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5251   -1.1701   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1220    2.1738    0.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4225   -3.5546   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6718    2.4178   -0.6709 N   0  3  0  0  0  0  0  0  0  0  0  0
-    5.2254    2.5942   -0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5627   -0.0087    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8706   -1.2598   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2152    1.1332    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4477   -1.2198    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1305   -2.3386   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1118    0.0614   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5550   -2.4444   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6843   -1.4489    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0126    1.1134   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9770    1.3357    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1476    1.8068    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5848   -0.3970    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2492    0.8842    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7713   -3.5711   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9633   -3.2057   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1742    0.2356   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6334   -2.5352   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9576   -2.4424    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0849    2.1866    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1355    1.5494    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7376    0.4604    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5474   -0.5757    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9759    1.6793    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2194   -4.5488   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3006    3.5357    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9977    2.2716   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2  8  1  0  0  0  0
-  3  8  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 11  2  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 23  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 27  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 33  1  0  0  0  0
-M  CHG  2   2  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-447961
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-76
-73
-55
-65
-75
-60
-19
-113
-50
-11
-82
-35
-47
-92
-115
-20
-18
-89
-114
-46
-13
-110
-41
-39
-72
-17
-58
-52
-3
-57
-16
-100
-88
-118
-2
-32
-22
-85
-64
-66
-77
-53
-48
-120
-31
-30
-43
-102
-42
-15
-87
-59
-51
-5
-109
-23
-45
-91
-97
-94
-24
-4
-29
-105
-74
-34
-98
-26
-54
-104
-93
-106
-21
-56
-67
-80
-101
-14
-78
-25
-12
-71
-117
-84
-37
-44
-112
-10
-28
-63
-27
-7
-96
-108
-36
-83
-9
-61
-6
-79
-116
-107
-95
-119
-68
-38
-62
-40
-111
-103
-99
-33
-81
-8
-70
-90
-86
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.08
-10 -0.01
-11 0.36
-12 0.05
-13 0.1
-14 0.72
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.13
-19 0.18
-2 -0.52
-20 0.46
-21 -0.15
-22 -0.15
-23 0.16
-24 0.4
-25 0.15
-26 0.15
-27 0.15
-3 -0.52
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-4 -0.6
-5 -0.62
-6 -0.57
-7 -0.62
-8 0.91
-9 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 9 donor
-3 6 9 20 cation
-4 4 5 7 14 cation
-5 1 6 10 12 20 rings
-6 13 15 17 18 21 22 rings
-6 5 7 11 14 16 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0006D5D900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.8659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.902
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18271252732360972721
-10366900 7 18412539938207577619
-10498660 4 18335973268332363495
-10608611 8 18265052432000369759
-10670039 82 18261403299110684988
-10759866 29 18260826021109174224
-10871710 139 18124873714458186471
-1100329 8 16248285765724647595
-12422481 6 18190717788457634010
-12596602 18 16661202697301379240
-12633257 1 17903352602870147393
-13140716 1 17830176066445303129
-13402501 40 18340209686349562089
-138480 1 17979920415038396390
-14114211 80 18127716999671080401
-14223421 5 18337111164178010519
-14251757 17 18129960996098803932
-14466204 15 17975124353960953978
-14790565 3 18267032828251187128
-151778 21 18341335479003509137
-15322687 12 17543906811396270877
-15575132 122 18041842934039991669
-19591789 44 18412263952151741406
-20681677 76 18265329500519840047
-21279426 13 18269844129929208102
-23536364 44 17912668829633308054
-23559900 14 18122339077867628175
-238 59 17833516073849405157
-350125 39 18410017593724178974
-3524813 1 18271806894695118833
-469060 322 17976838793278520363
-5104073 3 18262528000758549355
-5252454 2 18201719587002990171
-54672768 99 18047743802413746188
-5939293 188 17833823872317169047
-6287921 2 18261968387351222932
-6442390 28 18338803428489899646
-6700243 42 16684055119509915492
-7226269 152 17917424376585395976
-7808743 9 18122344846620545528
-81228 2 17333628974664005026
-9709674 26 18266175020540051407
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.55
-9.14
-4.29
-0.94
-0.18
-1.21
-0.15
--6.02
-0.22
--1.11
--0.84
-0.07
--0.43
-1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-939.277
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL299763.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL299763.sdf
deleted file mode 100644
index 5b8534d76cb479646fad0eff0e8711b9def7bfa3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL299763.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-5328127
-  -OEChem-10052120443D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-    1.4265    3.1158   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7895   -1.9129   -2.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7893   -1.9143    2.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8685    3.3871    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0158    1.2637    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1936    0.4593    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3883   -0.2791    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9262   -2.6266   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6192   -1.0090   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8617    4.8387    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3062    5.3521    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1340    5.3364    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1383    5.3418   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3000    2.6252    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3523   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8758    0.1658    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0685   -1.3819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2582   -2.1503   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6336   -1.8754   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0777   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7521   -1.5158    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7522   -1.5151   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1212   -1.7827   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1211   -1.7833    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8056   -1.9168   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6055   -2.8730   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2426   -1.3239   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1878   -2.1863   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1877   -2.1875    2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8511    4.9971    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3422    6.4471    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8517    4.9978   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9339    5.0997    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5693    4.9017    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2130    6.4267    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5784    4.9118   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2151    6.4327   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9289    5.1019   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7614    2.9033    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0079    1.0468    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9119   -3.1822   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2280   -1.4130    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2281   -1.4117   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8653   -2.1239   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3389   -3.9257   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3866   -3.1537   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5549   -2.2577   -3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7363   -1.3653   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3866   -3.1547    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7360   -1.3662    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5548   -2.2595    3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9073   -0.0404    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2998   -1.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 26  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 52  1  0  0  0  0
-  9 53  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 26  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328127
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-5
-2
-6
-3
-7
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.3
-14 0.69
-16 0.43
-18 -0.15
-2 -0.36
-20 0.62
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 -0.15
-26 0.16
-27 0.72
-28 0.28
-29 0.28
-3 -0.36
-39 0.37
-4 -0.73
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.55
-52 0.4
-53 0.4
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 8 acceptor
-1 9 donor
-4 10 11 12 13 hydrophobe
-4 7 8 9 27 cation
-6 17 21 22 23 24 25 rings
-6 6 15 16 18 19 20 rings
-6 7 8 19 20 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514CFF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.2964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.987
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17973988567107260096
-11115154 58 18267279025120059095
-11445158 3 18125170570166822023
-11578080 2 17416374659131412043
-11991303 11 17757566152735492884
-12160290 23 17910982169621009736
-12166972 35 17987787657332901055
-12236239 1 17632015346479960991
-12293681 4 18262805043328821435
-12342043 65 17461174407141506123
-12553582 1 18411426141524551510
-12741549 16 17821727277511290629
-12788726 201 18120639254592425747
-13134695 92 18337952414752836199
-13140716 1 18410022026104256368
-13590594 115 18411979161708230505
-13690498 29 18054812610773273502
-13692114 37 17622697857217143613
-138480 1 15240040534857010208
-13911987 19 18261396702094139838
-14028597 1 17531805745059770530
-14363568 33 18046640176159509348
-14556957 393 18335719234397710028
-14790565 3 17404019224238921964
-15021287 119 18343308098208036275
-15081414 286 18194403518436769464
-15629462 23 18264482889525590547
-15842332 3 17556872635026592103
-15927050 60 17546442280793759086
-16087824 20 18268424630464306597
-16988056 13 18122315099587734357
-17138139 8 17477719582884957629
-17980427 23 17203051897246280627
-1813 80 18200330882400788614
-18785283 64 17903085773399788891
-19301679 30 18264499403200506258
-19427546 62 17545043697924298104
-20028762 73 16613061276226278742
-20101258 96 18411985745492194760
-20739085 24 18269571592072344186
-21041028 32 18336276698812677874
-21049683 118 17544165217981985000
-21307412 95 16908915735748840710
-21641784 216 18261691311233212116
-23558518 356 18048030775328111494
-23559900 14 18123455348853789367
-23845131 108 17469610607077779697
-23929065 36 18052226576408680928
-24771293 8 17986108737689953976
-283562 15 18336257947624221826
-4015057 19 18263639744390334747
-513202 73 18198350550448705142
-5171179 24 18058711594462821896
-59025328 239 17986081176114669655
-5969126 39 18341602695205839830
-6677587 24 16106337534630962909
-79837 15 17761780563609499864
-9658208 31 17766826244402785464
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.31
-10.06
-7.71
-1.63
-7.18
-19.72
-0
--13.89
-0
--3.66
-0
--3.73
--1.18
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1186.126
-
-> <PUBCHEM_SHAPE_VOLUME>
-301.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL300549.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL300549.sdf
deleted file mode 100644
index bb0f1de1f79b2e0b2d186fca64ab93492aa3ece1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL300549.sdf
+++ /dev/null
@@ -1,469 +0,0 @@
-9958125
-  -OEChem-10062121573D
-
- 69 75  0     0  0  0  0  0  0999 V2000
-   -2.4982   -3.0461   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8166    0.8827   -3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5312   -1.6847    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7232   -1.0368   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8463   -1.2237   -3.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4337    3.3138   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9853   -1.6578    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7353   -2.4954   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5509   -0.2310    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2479   -2.4275   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0704   -0.2496    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3834   -2.1909    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1104   -1.2007   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1770   -0.9939   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4613   -1.3939   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6491   -2.0198    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4600   -1.0150   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1893   -2.7812    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7087    0.4123   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7780   -2.4587    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1332    0.1442   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3236   -3.2088    3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9107   -1.9167   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5990   -3.0509    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0706    1.3206   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0445    0.0231   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0824    0.9320   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8179    1.1691    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8484    1.6363    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2100    2.3736   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4290    2.8903    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5755    2.2348   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3108    2.4720    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8721    0.9712    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6896    3.0047   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9845    3.5148    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7187    4.5680    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4371    1.5837    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9986    2.8361    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1865   -2.1136    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4035   -3.5399   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5059   -2.1405   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0874    0.3271    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3049    0.3114   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5025   -2.9272    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7359   -2.9882   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3559    0.8044    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3182   -0.6359    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4407   -0.7592   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6552   -1.5901   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4915   -1.4525    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7938   -2.9134    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7791   -2.3446    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2079   -3.6715    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4661   -3.3914    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9958    0.3421   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5428    0.7633    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3345   -1.5904   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4597    2.5281   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8701    2.6498   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4032    3.0703    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2265   -0.0048    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6476    4.4894    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0741    4.0188   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9863    4.6390   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4410    5.3841   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2077    4.5975    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2271    1.0753    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4514    3.2934    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 58  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 43  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 45  1  0  0  0  0
- 10 46  1  0  0  0  0
- 11 47  1  0  0  0  0
- 11 48  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 49  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 50  1  0  0  0  0
- 14 51  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 27  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 30  2  0  0  0  0
- 27 32  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 57  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 34  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 35  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 63  1  0  0  0  0
- 37 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 37 67  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 68  1  0  0  0  0
- 39 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9958125
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-110
-52
-97
-139
-143
-11
-118
-46
-113
-47
-54
-121
-22
-26
-128
-67
-78
-69
-39
-137
-142
-42
-12
-33
-74
-10
-4
-59
-144
-89
-135
-82
-117
-106
-104
-96
-68
-37
-25
-56
-133
-6
-84
-136
-23
-125
-36
-129
-35
-102
-31
-109
-45
-75
-123
-53
-18
-55
-71
-21
-94
-40
-70
-120
-43
-114
-41
-107
-112
-30
-72
-138
-99
-81
-124
-116
-28
-17
-134
-141
-13
-130
-83
-61
-48
-100
-27
-3
-132
-76
-111
-34
-20
-7
-64
-105
-62
-58
-140
-98
-90
-49
-60
-77
-80
-50
-38
-115
-95
-44
-65
-101
-51
-24
-87
-103
-16
-19
-29
-14
-93
-73
-79
-57
-8
-15
-92
-108
-119
-5
-85
-91
-9
-2
-88
-127
-66
-63
-126
-131
-86
-122
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.57
-10 0.27
-11 0.27
-12 -0.15
-13 -0.3
-14 0.41
-15 -0.05
-17 0.06
-18 -0.15
-19 -0.14
-2 -0.57
-20 -0.15
-21 0.06
-22 -0.15
-23 0.62
-24 -0.15
-25 -0.05
-26 0.62
-27 -0.15
-28 -0.15
-3 0.05
-30 -0.3
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.26
-38 -0.15
-39 -0.15
-4 -0.81
-49 0.15
-5 -0.49
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.37
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-68 0.15
-69 0.15
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 3 12 13 15 16 rings
-5 5 17 21 23 26 rings
-5 6 25 29 30 31 rings
-6 12 16 18 20 22 24 rings
-6 19 27 28 32 33 35 rings
-6 29 31 34 36 38 39 rings
-6 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0097F2ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.1913
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.16
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10816530 145 17386293210859507315
-11007060 377 17967808353649278263
-11578080 2 17131284458318873823
-12655364 74 18126300867798389656
-131258 38 11463839841407774528
-131258 43 17056935667201785261
-14150022 121 18189911974508435987
-15082195 135 18200013111224599966
-15119646 57 18343587325929803443
-15338160 23 18262532475491680352
-15351334 14 17845674602574153318
-15513586 35 18410292467415680209
-15968369 153 18270413792310091416
-16114785 44 18341060682875589099
-16708801 149 18336537232484168560
-18393751 57 18115322072432420881
-21033648 29 17385718041671459535
-21756936 100 18265052436105478763
-21772528 278 18262534605774548665
-21792965 68 18040988519780300124
-249057 25 18197755762107907274
-27425 322 18049445846571110501
-3610482 184 18131072606375529252
-392239 28 18043271071538609297
-4144715 1 17241048829660636458
-4258327 124 18130220446615888357
-437795 83 18341048644720431724
-469060 322 16732991908061490723
-50677037 204 18408879647088816316
-5252454 2 16626566715996604361
-57527585 103 17970614415235498787
-5937810 71 17823715234339678276
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-770.94
-18.12
-5.19
-3.16
-45.65
-2.28
--1.04
-16.9
--0.97
--2.86
-2.67
--6.26
--1.63
--1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1735.567
-
-> <PUBCHEM_SHAPE_VOLUME>
-408.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL300559.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL300559.sdf
deleted file mode 100644
index d2cb49917904873b8d404ffea1c1c35cb61df98c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL300559.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-489124
-  -OEChem-10052120443D
-
- 45 50  0     0  0  0  0  0  0999 V2000
-   -1.7574   -3.9403   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8233   -3.3795   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5038    1.5375    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2592    1.8758    0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5801   -4.0460   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6767    0.4726    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1578   -0.8754    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7127    0.6427    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5039   -0.5494    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3674   -2.0162   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5806   -0.5099    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0112   -1.8474   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7409    0.9116    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7969    0.1486    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3074    2.9601    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6104    1.5669    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6527   -3.4356   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6297   -3.1562   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7603   -1.2912    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2491    3.6453   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0089    1.5086    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1298   -0.3248    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6975    2.4523    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0196   -0.6856    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1398    0.6929    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0303    5.1426   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2064    0.5667    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9915    1.9336    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1928    3.3568    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5365    3.2121    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8977    2.8073    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7065   -2.3713   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1814    3.4701   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4443    3.2229   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1366    2.5832    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7025   -5.0488   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3374   -1.3861   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5398    3.5228    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9130   -1.3032    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1274    1.1441    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8421    5.6058   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9942    5.6159   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0860    5.3527   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2220    0.1828    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8413    2.6098    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 22  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-489124
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.09
-12 0.09
-13 -0.15
-15 0.26
-16 -0.15
-17 0.54
-18 0.54
-19 -0.15
-2 -0.57
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.15
-3 -0.04
-31 0.27
-32 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.05
-40 0.15
-44 0.15
-45 0.15
-5 -0.49
-6 -0.05
-7 -0.01
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 26 hydrophobe
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-5 3 6 7 11 13 rings
-5 4 8 9 14 16 rings
-5 5 10 12 17 18 rings
-6 11 13 19 21 24 25 rings
-6 14 16 22 23 27 28 rings
-6 6 7 8 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-000776A400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.8489
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.439
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17114943851784373390
-10675989 125 17901936449690918461
-10967382 1 18411982472579597483
-1100329 8 17978513358034865289
-11445158 3 17753335558873575245
-11578080 2 16952805047871320487
-13140716 1 18267296724158253514
-13617811 41 18261971694581711588
-138480 1 17835523721836701762
-13911987 19 18335129942830061493
-14117953 113 18409449202152994645
-14223421 5 18265614269298642637
-14705955 166 11820101396390593636
-14790565 3 18339931505655504633
-14955137 171 18190757516477879553
-15042514 8 18265895937770421386
-15196674 1 18411701014640116937
-15219462 58 16880492371604919209
-15927050 60 18341896324270825694
-16728300 4 17680117735165582562
-19591789 44 18339642355587462571
-20600515 1 18198634421689852821
-20775438 99 17471246753953667285
-20905425 154 18197221347294292967
-21033648 29 18129375067854636873
-21421861 104 18117559522538895427
-22113638 7 18265051529719673189
-23366157 5 18043820770990790826
-23402539 116 18271238434356750397
-23558518 356 17899425185938150809
-23559900 14 18123462774619551067
-266924 87 18265605494881144685
-3178227 256 18193288605663074907
-335352 9 18412263948210423182
-3380486 145 18335151856475800601
-350125 39 18266743480756833944
-484989 97 17832698351280409583
-5265222 85 18194976360401493732
-5486654 2 18339928211336148940
-59554788 170 18339649936278801135
-59755656 215 18410013199909033126
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-8.75
-5.62
-0.7
-1.28
-0.27
--0.05
-2.76
-0.97
--0.31
--1.49
--0.08
-0.29
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1274.359
-
-> <PUBCHEM_SHAPE_VOLUME>
-282.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL300936.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL300936.sdf
deleted file mode 100644
index 6f54e5f2f115fb183b6887904f262eb932eb9122..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL300936.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-5282335
-  -OEChem-10062121583D
-
- 63 65  0     0  0  0  0  0  0999 V2000
-   -6.6466    0.8324   -0.2611 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0450    1.8691    0.9331 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2476   -1.6402   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9534   -1.5035   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3969   -3.5745   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1859    2.9959   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4236   -0.7407   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8276   -2.4631    0.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5791    2.6915    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9806    2.0118   -1.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1914   -2.6695    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6396   -2.4864    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7146   -4.0977    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6126   -2.5206   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3650   -1.6323    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6597   -1.5254   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6017   -2.9832    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4958    0.3426    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2366    1.1678    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5558   -1.6800   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7295   -0.7804   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3886   -2.9185   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9028    2.6960    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1870    0.8255    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1193    2.2741   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4969   -0.8288   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0201    1.5896    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9525    3.0381   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6552    3.5129    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4065    3.0382   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0015    1.3991   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7529    2.2193   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2702    1.5413   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2112   -4.8782    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9562   -4.2700    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6318   -4.2191    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5311   -2.6935   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0947   -3.2367   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8063   -1.5155   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2864   -1.8028    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5775   -0.6092    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6331   -1.7019    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0034   -1.6809    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4842   -3.6782    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3345    1.0179    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6652   -0.0526    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6408   -1.3477    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9326    0.2156   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4359   -0.6741   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0310   -2.8591   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2942   -3.5334   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2649   -0.0359    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9290    2.5496   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4886   -1.2925   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1679   -0.7691   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2077    1.3109    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8728    3.8962   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8843    4.5561    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2574    3.5561    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6007   -1.0053   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2551   -4.4509   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6246    2.7728    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6253    1.3179   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 60  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 61  1  0  0  0  0
-  6 30  2  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 30  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 32  2  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5282335
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-71
-25
-31
-4
-23
-30
-74
-32
-16
-51
-69
-39
-54
-3
-18
-64
-8
-7
-55
-21
-15
-2
-73
-13
-68
-60
-37
-72
-42
-57
-48
-49
-62
-58
-19
-29
-20
-27
-67
-46
-38
-52
-22
-47
-59
-70
-26
-14
-36
-12
-24
-9
-53
-50
-43
-41
-44
-10
-65
-45
-11
-35
-61
-63
-28
-17
-33
-40
-5
-6
-56
-66
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.29
-10 -0.57
-11 0.18
-12 -0.04
-16 0.27
-17 0.08
-18 0.41
-19 -0.14
-2 -0.08
-20 0.3
-21 0.28
-22 0.28
-23 -0.14
-24 -0.15
-25 -0.15
-26 0.41
-27 -0.15
-28 -0.15
-29 0.2
-3 -0.28
-30 0.57
-31 0.1
-32 0.44
-33 0.08
-4 -0.68
-44 0.15
-47 0.36
-5 -0.68
-52 0.15
-53 0.15
-56 0.15
-57 0.15
-6 -0.57
-60 0.4
-61 0.4
-62 0.37
-63 0.15
-7 -0.9
-8 -0.57
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 9 donor
-4 11 13 14 15 hydrophobe
-5 2 10 31 32 33 rings
-5 3 8 12 17 20 rings
-6 19 23 24 25 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00509A1F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.0631
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17986680264550952153
-11135609 12 18338788022700957720
-117089 54 18413113853123088390
-11756154 5 18340760473504311704
-11756154 67 18408889516764926220
-12128747 34 18338797806425650054
-12422481 6 18265627653260503209
-12645989 146 18270961374891919495
-1361 4 18268713797653168814
-14117953 113 18187068556831680125
-14420673 8 18411136944338762077
-15001296 14 18041830826416024457
-15183329 4 18411418389134716026
-15230672 131 18189043214594213041
-15351339 4 18261664871029987594
-15510800 12 17845947234518688990
-15781502 589 18269553832874367670
-15968369 153 18057866018623690722
-15975801 100 17314218982671685436
-17627616 140 18116141169809052491
-17852330 162 18188217611060300052
-19958102 18 18410849992951389699
-21196832 93 18410298004429591694
-21792965 302 18040998480057671764
-3383291 50 18413099563450565403
-373842 8 18413671309486329534
-4144715 1 18044661029834613051
-437795 70 18408042909838316834
-44880168 125 18130219471072496359
-6437827 68 18263638632067287785
-7970288 3 18411980222380939088
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-643.42
-20.65
-5.65
-1.34
-27.33
-1.51
-0.01
-14.22
-5.37
--0.09
--0.34
--0.13
--0.16
-2.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1314.643
-
-> <PUBCHEM_SHAPE_VOLUME>
-374.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL301018.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL301018.sdf
deleted file mode 100644
index 35346442c515f3b7af5740d4085204843141243c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL301018.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-5329009
-  -OEChem-10062121583D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    5.0751   -0.9338    2.1185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.4848    0.7074    0.0924 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6745    2.3297    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2826    0.0974    0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9986    0.4841   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5050   -2.7555   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6824   -1.8410   -0.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2254   -0.3799   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0261   -1.5164   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1281   -0.6146   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7812    0.9109   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1432    1.0767    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3860   -1.3214    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9462   -0.0410    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3671    0.5382   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1792   -2.8505   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9789   -0.1438    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1913    1.2764   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3598   -0.0898    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5719    1.3304   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1561    0.6473   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7083    2.9913    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1365    0.0980   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1743    1.8008   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0302   -2.1850    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6257    1.1904   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3699   -0.7069    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7530    1.8145   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2346   -3.8513   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1923    1.9037   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3120    2.4244    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1646    3.9749    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6941    3.1278    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8867    0.9287   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1671    0.2229   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0589   -0.8526   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 13  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 25  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 30  1  0  0  0  0
- 22 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329009
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-48
-21
-43
-17
-18
-45
-9
-33
-31
-46
-36
-28
-44
-38
-47
-6
-35
-22
-20
-34
-32
-39
-1
-13
-40
-23
-16
-15
-19
-30
-41
-24
-12
-37
-5
-42
-27
-29
-10
-3
-8
-14
-25
-11
-26
-4
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.18
-10 0.41
-11 -0.15
-12 0.08
-13 -0.15
-14 0.08
-15 0.1
-16 0.47
-17 -0.15
-18 -0.15
-19 0.18
-2 -0.19
-20 -0.15
-21 0.19
-22 0.28
-23 0.28
-24 0.15
-25 0.15
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-4 -0.36
-5 -0.6
-6 -0.62
-7 -0.62
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-3 5 7 10 cation
-3 6 7 16 cation
-6 15 17 18 19 20 21 rings
-6 6 7 8 9 10 16 rings
-6 8 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0051507100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.7984
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.772
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17691970779651393431
-10670039 82 18339376171037626844
-10674148 151 18408045097010579874
-11552529 35 17388269093558775946
-12107183 9 17899969431440568536
-12236239 1 17968095369402546718
-12390115 104 18129959874975631217
-12403260 363 18412258463152038053
-12596602 18 17530965817065807537
-12788726 201 17902240232037324074
-12916748 109 18342185470074041613
-13140716 1 18123479534114677107
-13533116 47 17385435514664982194
-13914758 101 17023172783428027733
-14466204 15 18341329998646773896
-14767858 380 18341880919192793391
-15042514 8 18193846061947512363
-17818456 19 18409449168167327748
-1813 80 16588026762926408694
-19489759 90 18131633395680604665
-21033648 29 17203322304434998888
-21065198 48 18186518817511488048
-212916 134 18272922817725443530
-23402539 116 18341326794896174071
-23559900 14 18202014222450495014
-23569917 315 18409732859163735679
-2838139 119 17168687658506630749
-345986 75 17750211653108181216
-469060 322 18199490843080587969
-474229 33 18410858780744770607
-495365 180 17275105003623672422
-5104073 3 18193286200148800611
-5385378 56 18199762366159221483
-5486654 2 18343021108324051343
-59755656 215 18341620282949367110
-6371009 1 18410849962976965109
-7064713 232 18410852123271246056
-7226269 152 17989488498609772664
-9981440 41 18408892811057590035
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.24
-13.47
-2.53
-1.18
-5.14
-0.37
--0.39
--4.93
--2.15
--2.23
--0.27
-1.34
--0.23
--1.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-956.955
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL301483.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL301483.sdf
deleted file mode 100644
index 7129f674d27d9cc854a548bb31a03b48b481702f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL301483.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-5328134
-  -OEChem-10062121583D
-
- 65 67  0     0  0  0  0  0  0999 V2000
-   -4.5754   -0.5558   -2.7826 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6752   -1.0867    2.6708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3040    2.9967    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3101    0.7154    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8174   -2.1737   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8314   -0.9674    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8328   -3.3642   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1432    0.2392    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1177    1.5130    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4789    3.7791    0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4770   -0.4728    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9986   -0.0856    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1057   -1.3230    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6240    0.3615    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4571    1.4002   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6185   -0.9806    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3796   -0.5581   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2652    2.6739   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4315   -2.1716   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2344   -2.1235   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5059   -0.9351    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2862   -0.8659   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6362   -2.0828   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4979    0.2584    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5093   -3.3082   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7329   -0.8177   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4078   -0.6776   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4520   -0.9117    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8018   -0.6313   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8460   -0.8654    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5113    2.7725    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5208   -0.7252   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1505    5.1790    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7616    5.7949   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7173   -1.0468   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6224   -1.1473    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7441    0.4423    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7730    0.5939   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3512   -1.8459   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3223   -2.0249    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4931   -0.1407    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2217    1.2481    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4687    1.7118   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8685    0.7693   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3991   -0.2926   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3732   -0.4687    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8457   -1.4842   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6753   -0.0758   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3140   -0.8620    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1628    3.2753   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3347    2.4829   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9126    3.2889    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2738   -3.0755   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2036   -3.0064   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0037   -4.2696   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1330    1.5255    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3441   -0.5224   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4224   -0.9370    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6062   -0.6890   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4590    3.5198    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0308    5.6830    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3286    5.2785    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5411    6.8596   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5721    5.6949   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8747    5.3099   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 21  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 60  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 25  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 32  2  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328134
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-71
-34
-66
-30
-65
-48
-70
-62
-42
-73
-19
-26
-20
-75
-23
-63
-40
-35
-58
-74
-38
-61
-24
-56
-45
-25
-57
-13
-44
-54
-64
-51
-46
-32
-11
-60
-53
-16
-55
-27
-41
-31
-9
-69
-47
-21
-37
-59
-8
-15
-39
-67
-43
-36
-18
-28
-17
-50
-33
-4
-72
-3
-52
-29
-6
-10
-49
-7
-22
-68
-12
-2
-5
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.73
-11 0.27
-14 0.27
-15 0.27
-16 0.37
-19 0.72
-2 -0.18
-21 0.62
-23 -0.15
-24 0.43
-25 0.16
-27 0.18
-28 0.18
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.69
-32 -0.15
-33 0.3
-4 -0.81
-5 -0.87
-53 0.4
-54 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.37
-7 -0.62
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 acceptor
-1 9 donor
-4 5 6 7 19 cation
-6 26 27 28 29 30 32 rings
-6 6 7 19 20 21 25 rings
-6 8 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514D0600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.326
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.832
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894909646528745674
-10050765 1 18123469371494833794
-10369192 42 16988565692780702278
-10580692 12 18411418390147675850
-10670039 82 18412538795788741560
-11578080 2 17056922263231236339
-11621639 254 18271800267634661788
-12728208 25 12179839495256199948
-12741549 16 17822017523929863349
-13165053 182 18115859712361046925
-13911987 19 18336530661131679167
-14118638 360 18334854975213879554
-15276724 80 18273209781522581006
-15289351 153 18337101273744300842
-15347591 1 18194401078779736066
-17899979 19 18408041840117230909
-20721686 146 16629416736330825097
-20721686 56 18338515360606540657
-20766409 102 18409453578967710173
-22311459 1 18412543228216232650
-24771293 8 18201727249588759827
-283562 15 18264205825754242379
-437795 83 18340477876998078244
-550186 72 18338518534672346021
-9953998 17 16298384694816307194
-9961470 85 18053094318616711480
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-662.71
-28.44
-5.08
-1.4
-90.79
-10.7
--0.14
-5.02
--0.4
--5.16
--0.18
--2.86
--0.23
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1374.441
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL301860.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL301860.sdf
deleted file mode 100644
index 3261fa1e30d23fb499c48e7c8ec96c7e060a7fde..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL301860.sdf
+++ /dev/null
@@ -1,458 +0,0 @@
-22907281
-  -OEChem-10062121583D
-
- 65 70  0     0  0  0  0  0  0999 V2000
-   -0.4382   -4.0302   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5109   -2.3699   -1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5696   -0.0047   -0.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6322   -0.4109    0.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5663   -3.5479   -1.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5943    1.5241    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0474   -0.0650    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2862    0.9001   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9479   -1.3020    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7752    1.2216   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4117   -0.8967    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9806    0.3242   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8641   -0.1200    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8836   -1.0754   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3892   -1.2200    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4163   -0.6199    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4172    1.4080   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1959    0.7722   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4604   -1.8671   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2015    0.5407    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4105   -0.4535    2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6531   -1.3757   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1991    0.6939    4.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3863   -3.2816   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0875    0.2053    3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2092   -0.0741   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3883   -2.4602   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6927    1.1768   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3787    0.1721    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5804    2.1628   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5517    1.5662   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3832    3.5241   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7290    2.1720    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3415    2.9242   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2446    3.8864   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3576    0.4570    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9152    0.4667   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7222    1.8279   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8540   -1.9331    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6314   -1.9176   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8761    1.8807   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0487    1.7963    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7718   -0.4381    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9938   -1.8136    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5990   -0.5702   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3126   -1.3894   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0346    2.4044   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1803    1.1788    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5103    1.4990   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8282    0.0184   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2661    0.9059   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7073    1.7234   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1958    0.9282    3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4169   -0.8343    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4279    1.2022    4.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8498    0.3349    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8034   -4.4437   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0714   -0.5005    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8396    0.8321   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0823    4.2781   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3728    1.4206    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2851    2.7093    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3572    2.8620    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4639    3.2300   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0619    4.9357   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 24  1  0  0  0  0
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-  5 57  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
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-  7  9  1  0  0  0  0
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-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
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-  9 40  1  0  0  0  0
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- 13 16  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  1  0  0  0  0
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- 21 25  1  0  0  0  0
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- 22 26  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 55  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 34  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22907281
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-52
-152
-113
-138
-23
-124
-60
-82
-68
-29
-20
-114
-27
-87
-142
-148
-32
-112
-38
-69
-50
-42
-57
-122
-115
-123
-45
-5
-49
-76
-80
-79
-108
-56
-86
-136
-89
-93
-134
-46
-85
-74
-71
-146
-55
-130
-121
-28
-40
-41
-90
-8
-63
-125
-84
-59
-62
-105
-133
-132
-39
-103
-67
-44
-34
-15
-151
-3
-127
-135
-7
-31
-107
-128
-73
-95
-153
-53
-6
-110
-61
-4
-145
-94
-98
-58
-109
-25
-119
-22
-51
-100
-18
-143
-101
-137
-150
-149
-88
-81
-144
-111
-47
-12
-126
-92
-78
-118
-116
-17
-91
-106
-9
-96
-70
-139
-33
-120
-2
-72
-43
-36
-14
-64
-99
-54
-66
-83
-147
-77
-10
-102
-141
-19
-131
-97
-26
-37
-154
-24
-104
-13
-140
-129
-30
-11
-16
-48
-75
-35
-65
-117
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.27
-11 0.27
-12 0.27
-13 -0.15
-14 -0.3
-15 -0.05
-19 0.06
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.06
-23 -0.15
-24 0.62
-25 -0.15
-26 -0.05
-27 0.62
-29 -0.3
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.26
-34 -0.15
-35 -0.15
-4 0.05
-46 0.15
-5 -0.49
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-58 0.15
-59 0.15
-6 0.05
-60 0.15
-64 0.15
-65 0.15
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-3 12 17 18 hydrophobe
-5 4 13 14 15 16 rings
-5 5 19 22 24 27 rings
-5 6 26 28 29 30 rings
-6 13 16 20 21 23 25 rings
-6 28 30 31 32 34 35 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-015D899100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.0514
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18201436914379328241
-131258 43 17838051864188204247
-13690498 29 17844803891969786462
-13782708 43 17559665320940161599
-14114206 34 17130979859349530913
-14279260 333 17386842800056193266
-14713325 29 18334017198455590163
-14840074 17 18186798050837517837
-14910302 57 18058432378353682050
-14955137 171 18119807174121729511
-15021287 119 17244115165162701330
-15297060 5 18343579621613146813
-15575132 122 18042116579671012989
-15968369 153 18042985339938928972
-19958102 18 18343015588948698358
-21033650 10 18410006663475172296
-21756936 100 17603867801642636120
-21792965 68 16298378081631561052
-23536364 44 17561368391421038442
-3610482 184 17967828154091773396
-392239 28 16806189686809122977
-44802255 64 18336844043156512038
-484985 159 16917080974503286495
-497634 4 17916881217672397276
-5252454 2 18128520584511464809
-5265222 85 18271527593288676302
-531348 171 18336266761108103414
-57527293 21 18044935668014029489
-57527306 92 17821727248005779605
-6608658 132 18187074070530347540
-7288768 16 16660650613435927312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.62
-13.65
-3.9
-3.07
-28.36
-0.44
-3.94
-7.17
--7.02
--5.54
--3.09
--0.43
--0.51
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1538.911
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL302449.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL302449.sdf
deleted file mode 100644
index c983c15dc1b8109977f2fceda1403614980b5837..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL302449.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-3501
-  -OEChem-10062121583D
-
- 47 52  0     0  0  0  0  0  0999 V2000
-   -3.0082    3.3400   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5543   -1.2568    0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1867   -1.7532    0.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8209    4.1900   -0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3486   -1.4904   -3.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6725   -0.2537    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0795    1.1075    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7009   -0.5013    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5416    0.6369    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2670    2.2181   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1043    1.9516   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5135    0.8372    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7534   -0.5580    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7990   -0.1264    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5236    3.6736   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5475   -1.5218    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8048    3.2078   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5325   -2.6393    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6356    1.6981    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7311   -2.8424    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0516   -1.0608    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1500    0.2670   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5892   -2.4597    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3113   -2.8798   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9252    1.1859    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1275   -0.1719    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1811   -0.6764    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9030   -2.0184    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7723   -2.1033   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9725    4.1421    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1042    3.8747   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8821   -3.2900    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5845   -2.9216   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0255    5.1709   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5031    2.7635    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5341   -3.0264    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6626   -3.7893    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0864   -2.5719    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2344   -2.1109    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4087    1.3061   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3915   -3.5152    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2270   -3.9459   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3840   -2.7005   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7778    1.8589    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1378   -0.5481    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2112   -0.3528   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7179   -2.7362    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 29  3  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 21  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 22  2  0  0  0  0
- 15 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3501
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 -0.14
-11 0.09
-13 -0.15
-15 0.44
-16 -0.15
-17 0.54
-18 0.26
-19 -0.15
-2 -0.04
-20 0.26
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.2
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.36
-3 -0.04
-34 0.37
-35 0.15
-39 0.15
-4 -0.73
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.56
-6 -0.05
-7 -0.01
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 4 donor
-1 5 acceptor
-5 2 6 7 12 13 rings
-5 3 8 9 14 16 rings
-5 4 10 11 15 17 rings
-6 12 13 19 21 25 26 rings
-6 14 16 22 23 27 28 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00000DAD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-151.7603
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.287
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 17178591217104750643
-10319926 262 18122314958422909002
-10411042 1 18263641925869354243
-10616163 171 18410289186265867816
-10675989 125 17683782334538461973
-108634 29 18266452110191492869
-10906281 52 18265070165487454705
-10967382 1 18119809367936959521
-1100329 8 18046906262252217259
-11578080 2 14402699054100509313
-12422481 6 18060417997743667262
-12553582 1 18337094778561167913
-12788726 201 18334588935748211256
-13140716 1 18048880985347056873
-13402501 40 18409164449999776443
-13583140 156 15482385344666102139
-138480 1 15527415508290290393
-140371 6 18337115660871768953
-14223421 5 18340486651773927746
-14659021 117 15394878216009429526
-14790565 3 17109039465289207517
-14840074 17 18059008509535231564
-15081414 286 18411146844195824289
-15196674 1 18336261340030791707
-15664445 248 18268451168017254172
-16087824 20 18335698283832907189
-19591789 44 18408599292354342520
-20600515 1 17968101970509240311
-20642791 13 18412260610677962049
-20691752 17 18265075568577736939
-20775438 99 17838032833335653157
-20905425 154 18340486660485389482
-21267235 1 18335707181896738722
-21285901 2 18343589512268812271
-21421861 104 18043526123085653067
-22113638 7 18123465244067542598
-22182313 1 17987799584409388606
-2260408 40 17700447855413786403
-23402539 116 18339070583745016963
-23557571 272 18340210678655572182
-23558518 356 18117282458224597888
-23559900 14 18194109953506610723
-23566358 2 18268144267013102653
-3178227 256 18188218706076338235
-335352 9 18335698390910787573
-34934 24 18120929775208150792
-350125 39 18410289242496445600
-484985 159 15512441478648353226
-59755656 215 18337668620430248124
-6004065 56 18124581231796553423
-9709674 26 18197211447621450862
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-571.01
-8.58
-4.49
-1.29
-1.22
-3.41
-1.2
--2.35
--1.72
-1.26
-0.84
--0.91
--1.14
-1.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1318.181
-
-> <PUBCHEM_SHAPE_VOLUME>
-293
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL303144.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL303144.sdf
deleted file mode 100644
index 0a975182cf0d533b687b6b117fb840731f0460e6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL303144.sdf
+++ /dev/null
@@ -1,539 +0,0 @@
-9806182
-  -OEChem-10062121583D
-
- 67 71  0     1  0  0  0  0  0999 V2000
-    1.8092   -3.5185    1.6784 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6145   -5.3351    0.5097 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446   -4.7690    1.9039 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9807    0.9533    0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6207    1.5314   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3303   -0.5699   -0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8404    2.1153    1.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3186    2.4248   -1.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0620    1.1510    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8288    0.1068    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8923    1.5719   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6717    0.6721    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2382    0.5975    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2994    2.0033   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5304    0.7868   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9930   -0.5067   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6588    2.9635    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2179    1.3454   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2092   -1.6577   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6838    1.4612    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1436    1.7671   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5544   -2.3763    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0970   -2.0669   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9292    2.0032    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2084   -3.4976   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1523    2.6541    1.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.4132    2.2955   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3341   -3.1882   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3186   -3.9036   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0754    1.6194    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9064   -4.2632    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6467    3.1772    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0980    2.0339   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8766    0.2816    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9487    1.0805   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7273   -0.6718    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7635   -0.2724   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9510    2.0319    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8951   -0.8405    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2875   -0.1097    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4046    2.3942   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9582    0.7368   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7827   -0.1910    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1935    1.4588    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8881    2.2331   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2572    2.9246    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0686    0.1249   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4687    3.3837   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7205    3.4268   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8251    3.1562    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4194    1.1371    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5345    1.6917   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6358   -2.0652    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5993   -1.5205   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1077    3.5252    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7461    2.6394   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6124    1.6009    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2483   -3.5041   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9081   -4.7741   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7199    2.3726    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9626    3.9338    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6389    3.6319    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2514    3.0850   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0941   -0.0624    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7559    1.3915   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5861   -1.7248    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4267   -1.0147   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 12  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 52  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 54  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 34  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 64  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9806182
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-58
-165
-126
-68
-63
-72
-35
-182
-118
-143
-114
-110
-159
-200
-103
-213
-46
-82
-189
-202
-183
-206
-28
-44
-120
-131
-178
-219
-13
-140
-175
-130
-194
-190
-49
-129
-62
-54
-173
-76
-32
-107
-109
-212
-195
-172
-42
-102
-108
-66
-135
-119
-87
-210
-146
-204
-48
-208
-170
-117
-160
-97
-133
-81
-209
-113
-73
-199
-29
-218
-83
-23
-177
-116
-80
-65
-184
-192
-100
-59
-180
-88
-61
-211
-152
-6
-207
-128
-77
-45
-50
-185
-4
-198
-112
-163
-154
-9
-89
-98
-153
-104
-171
-53
-157
-33
-24
-164
-186
-216
-201
-27
-69
-141
-158
-12
-17
-40
-125
-11
-101
-188
-106
-150
-137
-43
-15
-39
-115
-166
-191
-162
-41
-151
-22
-64
-203
-215
-179
-169
-138
-193
-161
-123
-176
-142
-91
-51
-214
-86
-30
-187
-85
-99
-8
-36
-167
-47
-67
-78
-18
-94
-196
-136
-181
-148
-122
-79
-124
-52
-168
-31
-95
-105
-2
-111
-217
-55
-127
-90
-74
-145
-205
-56
-84
-75
-155
-121
-96
-20
-139
-57
-10
-71
-132
-7
-3
-25
-147
-156
-21
-16
-149
-37
-197
-60
-14
-144
-93
-70
-92
-5
-34
-19
-174
-134
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.34
-12 0.01
-13 0.27
-14 0.27
-15 -0.2
-16 0.17
-17 0.26
-18 0.05
-19 0.05
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.41
-25 -0.14
-26 0.51
-27 0.16
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.14
-31 1.16
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.9
-47 0.36
-5 0.05
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-56 0.15
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.87
-8 -0.62
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 cation
-1 4 donor
-1 7 donor
-3 5 6 12 cation
-3 7 8 24 cation
-5 5 6 12 15 16 rings
-6 19 22 23 25 28 29 rings
-6 30 33 34 35 36 37 rings
-6 4 9 10 11 13 14 rings
-6 8 18 20 21 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0095A16600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.9024
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.749
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11135926 11 18342453739176525333
-12788726 201 17618789501824487815
-12977781 61 16915682460031290285
-13008946 113 17974014950680720605
-13383668 1 18113611297539992515
-13383668 40 18043810884577371629
-14028597 1 17846228700468050569
-14150023 79 18409726227960122487
-14840074 17 18113896070233733692
-14918310 93 18263926540546143430
-15274700 242 17749931363742339416
-15357212 105 17902244634463471340
-15361156 5 18127412465959710220
-15849732 13 18186804694397777916
-15927050 60 18341326773406091167
-16994733 274 15554175792028388785
-19315958 150 18343023324627792404
-20505436 4 17026867335101484236
-21033648 29 18340476889429997696
-21403212 168 18343580716170527997
-21585483 110 18337943485505395277
-21781055 127 17914928424228124781
-22956985 138 17971476195638291707
-23559900 14 17969514697976682733
-23569917 315 18270405005229328999
-249057 3 18343303695666208116
-249999 5 18339643339667632427
-3178227 256 18410304605214596689
-3411729 13 18340489954994187915
-3418910 222 17472702426135613338
-4073 2 18054784246946413320
-4408954 64 16376663502017582843
-5265222 85 18336833090810695500
-5385378 56 18339085895994543137
-5912855 24 17760096507085725396
-59755656 215 18335984169075879309
-59755656 520 18131063866365203437
-6371380 46 18341893013420206872
-6679774 75 17967822681855746682
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-714.72
-16.88
-5.79
-1.85
-8.98
-9.36
--0.14
--15.31
-4.25
--3.03
-1.3
--0.5
-0.52
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1562.574
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL305178.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL305178.sdf
deleted file mode 100644
index 3d5ef4e32c1b9589669e3880c550e3fba677afab..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL305178.sdf
+++ /dev/null
@@ -1,570 +0,0 @@
-447721
-  -OEChem-10062121583D
-
- 66 70  0     1  0  0  0  0  0999 V2000
-    1.3694   -4.9798    1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0359   -5.8251   -0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0836   -5.7942    0.2491 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8999    1.2526   -1.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1807    0.9453    1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4544   -0.5943   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9842    1.5739    1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9340    2.8634    1.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4129    1.3622    3.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4703    0.8275    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6060    1.9825   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4094   -0.3255   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0694    2.3903   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8404    0.1754   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0298    0.3684    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9779    0.3066    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1716   -0.6396   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4995    2.0309    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1833    0.6376    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1860   -1.5644   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0477   -2.8147    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6419   -1.2196   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4196    0.0243    2.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9129   -3.7149   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0676    1.8848    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6025   -2.1197   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6985    3.5047    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5632    0.4309    3.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7380   -3.3674   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0579   -5.0495    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1085    2.5943   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4179    4.8516    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4084    2.6461   -2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1743    1.7295   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7860    1.8068   -3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5520    0.8901   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8578    0.9288   -3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8201    1.1910    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1914    1.6811   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0241    2.8517   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3959   -1.1006    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0616   -0.8033   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4556    2.8293   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1426    3.1671   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2596    0.5199    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4725   -0.6524   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5666    0.8970   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9760    2.8354    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5953    2.4250    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1730    1.6472    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6880   -3.0925    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5467   -0.2520   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2366   -0.7273    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2430   -1.8515   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6274    3.7316    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8363    0.0060    4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4916   -4.0550   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7678    3.0718    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5033    4.7290    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0841    5.4888    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2251    5.3834   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5728    3.3266   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7479    1.6894    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2448    1.8361   -4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3888    0.2089   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1515    0.2750   -3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 25  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 53  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 30  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 63  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-447721
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-117
-233
-98
-60
-258
-204
-42
-205
-53
-35
-121
-113
-77
-232
-237
-25
-257
-89
-189
-108
-253
-81
-126
-187
-185
-201
-194
-146
-198
-58
-48
-111
-192
-148
-87
-62
-150
-55
-234
-28
-54
-163
-101
-202
-156
-219
-172
-254
-61
-243
-102
-166
-39
-59
-51
-71
-208
-209
-183
-57
-248
-266
-170
-241
-182
-92
-262
-38
-154
-83
-44
-149
-85
-236
-67
-107
-129
-134
-147
-184
-84
-14
-265
-171
-186
-250
-151
-199
-240
-188
-130
-226
-124
-22
-207
-131
-74
-155
-238
-193
-37
-225
-211
-66
-177
-251
-159
-13
-244
-29
-90
-255
-19
-153
-145
-73
-239
-206
-167
-132
-224
-217
-27
-20
-12
-9
-23
-68
-36
-261
-41
-247
-242
-72
-123
-141
-178
-18
-180
-235
-160
-96
-115
-196
-116
-158
-246
-128
-190
-122
-118
-168
-249
-165
-56
-34
-220
-144
-50
-112
-231
-69
-105
-109
-164
-245
-223
-214
-191
-215
-119
-140
-212
-30
-221
-195
-228
-259
-142
-210
-136
-179
-80
-263
-99
-125
-218
-173
-227
-120
-181
-264
-162
-203
-95
-91
-256
-5
-252
-49
-46
-88
-11
-78
-176
-32
-70
-10
-86
-157
-45
-260
-114
-82
-133
-75
-33
-106
-169
-43
-200
-76
-127
-4
-65
-40
-230
-17
-175
-21
-3
-100
-161
-229
-152
-24
-143
-47
-197
-137
-52
-79
-103
-104
-110
-64
-139
-216
-138
-2
-26
-63
-15
-31
-16
-213
-174
-7
-135
-97
-222
-94
-6
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.34
-10 0.18
-13 0.27
-14 0.27
-15 0.01
-16 -0.2
-17 0.17
-18 0.26
-19 0.36
-2 -0.34
-20 0.05
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.14
-25 0.72
-26 -0.15
-27 0.51
-28 0.16
-29 -0.15
-3 -0.34
-30 1.16
-31 -0.14
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.9
-47 0.36
-5 0.05
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-56 0.15
-57 0.15
-58 0.4
-6 -0.57
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.62
-8 -0.87
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 cation
-1 4 donor
-1 7 acceptor
-1 8 donor
-3 5 6 15 cation
-4 7 8 9 25 cation
-5 5 6 15 16 17 rings
-6 20 21 22 24 26 29 rings
-6 31 33 34 35 36 37 rings
-6 4 10 11 12 13 14 rings
-6 7 9 19 23 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0006D4E900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.009
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.823
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18202290207679188872
-10721379 63 18271531871128707473
-11582403 64 17313394486110517599
-11763715 3 16160164813494853865
-12160290 23 17411324825869375419
-12422481 6 12396573091854097597
-12633257 1 14129883916437870641
-12788726 201 17398090038475709643
-133893 2 18129949962306773801
-13636023 20 18126291839639392724
-14068700 675 17617940231744718335
-15082195 135 18264194822048348741
-17899979 19 18116719504952577486
-19309040 13 16517961643019195644
-20775438 99 16056300839036063581
-21716022 299 18055925294300380582
-23366157 5 18270115708979164539
-23559900 14 18193829350603433199
-23569914 152 15479304384986232133
-4046055 25 17474386872904383895
-44802255 64 17827954972054470500
-57527452 28 18342735175313939626
-57527585 103 17120077239803747782
-5951187 136 17167876265474094693
-6669772 16 17059760234816016204
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-709.74
-10.52
-6.81
-3.19
-21.1
-12.3
-1.39
--11.74
--7.37
--6.17
-0.27
--3.34
--1.51
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1551.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL306380.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL306380.sdf
deleted file mode 100644
index 4cca780e6d7984bdade12e5e2c2b9b68fcf8e96a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL306380.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-1400
-  -OEChem-10062121583D
-
- 40 42  0     0  0  0  0  0  0999 V2000
-    1.7722   -0.8164    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5481   -1.3220    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9852    1.2699   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4443    3.1608   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9274    2.8921    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9174   -1.7679    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8741    0.5163   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7829   -1.5414    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7758   -1.5517   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4965   -3.2584    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5646    0.9634   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2038   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6407   -0.3263   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3664    2.3401   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3306   -0.3797   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3307   -0.3790    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6692    2.5829   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7215   -0.4866   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7215   -0.4860    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4169   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9035   -0.6548    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5937   -2.2770    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2522   -0.5530    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1806   -1.6342    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2406   -0.5614   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5890   -2.2849   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1690   -1.6557   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3697   -3.9211    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9001   -3.4997    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8958   -3.5066   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8027   -0.3384   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8028   -0.3371    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5097    3.2685   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2521   -0.5257   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2522   -0.5245    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7492    2.3060    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0266    3.8984    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3573    0.3411    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2577   -1.2017   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2576   -1.2020    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1400
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 0.31
-12 0.23
-13 0.05
-14 0.41
-15 -0.15
-16 -0.15
-17 0.47
-18 -0.15
-19 -0.15
-2 -0.71
-20 -0.14
-21 0.14
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.4
-37 0.4
-4 -0.62
-5 -0.9
-6 0.26
-7 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 5 cation
-1 5 donor
-3 1 3 7 cation
-3 3 4 17 cation
-4 6 8 9 10 hydrophobe
-5 1 2 7 11 12 rings
-6 13 15 16 18 19 20 rings
-6 3 4 7 11 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0000057800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6115
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.957
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266741286113474370
-10693767 8 18130797775992931030
-10967382 1 18338797922215082464
-10989021 7 18413110537023174897
-11471102 20 18410013281550484093
-116883 192 18339921489685917997
-12107183 9 18126294039253199585
-12236239 1 17703513276640820427
-12363563 72 18264210223009702970
-12553582 1 18339646633501957646
-12644460 14 18409451426797769402
-12707595 3 18261392217562408082
-12730499 353 18191031307742286331
-13009979 54 17775017755889465371
-13134695 92 18410006654537454301
-13140716 1 17978504562100274368
-13533116 47 18342741862446066259
-14178342 30 17840288236252560418
-14790565 3 18121231032409730956
-15042514 8 17618222810690677298
-15442244 35 18341336582989692633
-15848700 24 18412263896090436654
-16945 1 18338797918020432900
-17357779 13 18336537218654644213
-17818456 19 17487350252645540489
-1813 80 18129676187927200534
-18186145 218 17676199161586409167
-18222031 100 18272371932008329798
-19049666 15 18040424482730693213
-19784866 34 18052255395001680004
-20369508 70 18334573538142859538
-20645477 70 18408601491635885255
-20832881 197 18187926110954381747
-21041028 32 18411698747177232181
-21296965 67 18339359656444780754
-21344244 78 18130496496837265121
-221357 26 18334850594452589917
-22182313 1 18339345376190562460
-2255824 54 18341053003394519910
-23175994 123 18335141938836884935
-23419403 2 17753013238699882884
-23559900 14 18409729603609115251
-23598291 2 18060132184928836639
-25 1 18192427691398639509
-2748010 2 18267572525615216620
-3091708 16 9141979039715976680
-312423 11 18272104794122641425
-3286 77 18260547823118793519
-3421961 26 18410572881382019883
-474 4 18124878116673122417
-5104073 3 18410578414127949507
-54173680 148 17762056541159478754
-6049 1 17894625959553550965
-7364860 26 18411983606640575316
-77492 1 17703795863966529511
-7970288 3 18267023864528333542
-81228 2 17977100154912242640
-8272917 22 18340208587069802559
-84936 182 17771623726682588529
-8863177 126 17969236684301268267
-9709674 26 18117281561194157291
-9841814 1 18335135380395424586
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.27
-8.76
-3.14
-1.05
-9.55
-1.75
-0
--4.58
-0
--4.02
-0
-0.27
--0.37
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-890.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-220.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL307152.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL307152.sdf
deleted file mode 100644
index feb22f9184ff630fcee8d4ebcb979c52875d73ed..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL307152.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-5330788
-  -OEChem-10062121583D
-
- 67 73  0     0  0  0  0  0  0999 V2000
-    9.9157    2.8419   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1295   -3.6053   -0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3038    0.3362   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5480   -0.6403   -0.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0633   -0.6228    0.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2201    2.8440   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5310   -1.7667   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8088   -0.0109   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5462    1.2270    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6179    0.3507   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8480    1.9375    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9177    1.0622   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6618    2.2916   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7536   -0.9871    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0297   -1.4894    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3674   -0.2889    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4563   -1.6746   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1430   -1.9742    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0697   -2.5547    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6053   -2.0726    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3873    1.0703    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0057    0.9899    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3869   -1.3667   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3151   -2.7096    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0495   -0.1302   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9460    2.3891    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1992    3.5323    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0938   -3.9587    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2545    2.1353    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2570   -4.0929    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3470   -2.4117   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4470   -0.4097   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8400    3.4003    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0689   -4.7110    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0625    4.6601    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3021    4.2020   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4273    2.2076    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3982   -0.7311    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8824    1.9283   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0725    0.9714    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8527   -0.5537   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0264    1.0011   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6346    2.8483    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4484    1.3036    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5872    0.3689   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4524    1.3555   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1273    3.0540   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7387   -1.4775   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4485   -0.0998    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3181   -1.6482    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6857   -2.5700   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8796   -1.0055   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1747   -2.7579    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4084   -1.1892    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6530    0.0433    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3995    3.0734   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9963   -4.4841   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2011    2.0690    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1428   -4.7039    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2434    4.2739    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0387   -5.7900    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3703   -2.2386   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8046    5.6930    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2346    4.7359   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8710    2.8815    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1783    2.1438   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2040    1.3197    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 56  1  0  0  0  0
-  2 31  2  0  0  0  0
-  3 32  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 28  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 27  2  0  0  0  0
- 27 33  1  0  0  0  0
- 27 35  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 58  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 37 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330788
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-15
-12
-13
-18
-5
-24
-28
-16
-30
-19
-3
-11
-8
-10
-9
-22
-2
-26
-6
-20
-4
-27
-29
-7
-23
-17
-25
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.68
-13 0.28
-14 0.27
-16 -0.15
-18 -0.15
-2 -0.57
-20 0.14
-23 0.09
-24 -0.14
-25 0.09
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.54
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.3
-37 0.26
-4 -0.9
-48 0.36
-5 0.03
-55 0.27
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-62 0.37
-63 0.15
-64 0.15
-7 -0.49
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 7 donor
-5 5 15 16 18 19 rings
-5 6 26 27 35 36 rings
-5 7 23 25 31 32 rings
-6 15 16 21 22 23 25 rings
-6 18 19 24 28 30 34 rings
-6 21 22 26 27 29 33 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0051576400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-115.1334
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.637
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18411972581660019567
-10454371 7 18343588425811131444
-10556698 54 18198922318618332046
-11007060 377 18411987996376649346
-13165054 301 17917161511617849833
-13726171 33 18200319814517415201
-13757389 114 18271803570876579607
-14394314 77 18409735023431341096
-14512766 119 18334294271275244390
-14790565 3 18338795620039064371
-15198563 99 18126839636600878807
-15274700 147 18264510475657986476
-15289351 153 18408878548204117458
-15685185 35 18334016120497673428
-16126227 98 18410859832595234672
-16993089 31 14188993627756517813
-19053607 189 18339350869764600664
-20691028 202 18334861611196691284
-21133410 127 17970629576555190516
-21133410 52 18126005099882732611
-21298829 104 18333454236017842884
-23191077 185 18189326893184182282
-23569914 2 16446697633967428949
-23729417 116 18194954370143097647
-3918712 181 18408314498169843016
-42767 28 18202006500252641480
-44249763 50 17630875196899719810
-44802255 64 17775007933679503558
-5265222 85 18412263930428926880
-563151 97 18336544923873952227
-5776283 40 18412823607570186096
-6036956 94 17973174112675924596
-6058803 2 18119790448928781131
-636775 72 18338234985901346352
-6371009 1 18187929521242882444
-6673363 416 18267869560973422406
-99344 41 18409165494357629492
-9961470 85 18050564338098198024
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.91
-23.43
-6.49
-0.98
-64.93
-0.43
-0.12
--25.38
-7.11
--6.25
--0.9
-0.91
-0.07
--1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1640.22
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL309265.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL309265.sdf
deleted file mode 100644
index 27fee49a4fad9b8b0c68136e794b3a9c24525e1a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL309265.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-44317538
-  -OEChem-10062121583D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-   -0.1843   -4.4470   -1.5018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1015   -0.1648    1.0728 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8156    0.6163    2.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7805   -1.2430    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0892    0.5339    1.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6309   -0.7400    1.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4363    1.8887    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6063   -0.6287    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6007   -1.1299   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7088   -0.2269   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6258   -1.2676    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3579    0.7989    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3519   -2.3306   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8483   -2.4555    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1244   -2.9809   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9747   -0.1847   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2174    1.8511    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5101    0.9728   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7806    0.8955   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2435    0.5299   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3100    2.3121    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7768    1.4263   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8436    3.2087   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5769    2.7656   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5783    1.1157    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1106   -2.7409   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2728   -0.2034    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7882   -2.9886    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3125   -0.9485   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9674    2.6580    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7722    0.9907   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3933   -0.5077   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5030    2.6770    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5687    1.0814   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6854    4.2510   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2127    3.4634   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 18  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 19  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 26  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 28  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317538
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-17
-26
-21
-9
-14
-16
-19
-18
-23
-24
-4
-5
-25
-8
-11
-2
-3
-6
-22
-10
-13
-15
-12
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-11 0.2
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 -0.15
-17 0.16
-18 -0.01
-19 0.16
-2 1.45
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.27
-26 0.15
-27 0.42
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.65
-5 0.03
-6 -0.76
-7 -0.62
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 5 8 9 10 12 rings
-6 18 20 21 22 23 24 rings
-6 7 10 12 16 17 19 rings
-6 8 9 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A43B6200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-49.7277
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18270136663602543944
-10498660 4 18187636999198861893
-10871710 139 17398402308847980340
-11221954 11 17971744484996610981
-11595378 159 17750499836628486496
-121448 382 17844500345250391342
-12156800 1 14670680497339120813
-12160290 23 17841405305844454938
-128993 33 17755864117278520861
-13583140 156 17604129498643270960
-13642711 20 17841168657710127206
-13681431 1 17476906962029090782
-13994607 96 17531516689423492942
-17492 54 17828444224463768399
-18981168 100 17389385905377577437
-20600515 1 17096669728217295827
-21524375 3 18334846187262288370
-23114952 82 18050858714580951431
-23536364 44 17406580021237481582
-23557571 272 17822870705464627859
-238 59 18123722315098061165
-25019877 29 17487353761286194639
-3380486 77 16605980967079100706
-35225 105 17461964848062717452
-3524813 1 18411140263915926608
-469060 322 17823688866448263587
-57527585 21 18336250255074317829
-621550 34 18337686208843870051
-6287921 2 18265917815933076149
-7399639 24 18337399257541270291
-81228 2 17834100219329723346
-9862522 239 18336249202938425314
-9925002 15 17834122222394128055
-9981440 41 18049968200335875177
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-472.95
-6.85
-4.14
-1.84
-5
-3.03
-0.39
--4.58
--1.11
--0.72
-2.25
--1.53
--0.43
-1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.702
-
-> <PUBCHEM_SHAPE_VOLUME>
-258.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL309733.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL309733.sdf
deleted file mode 100644
index da774f6f206559d7a01a3d1010b8a2471f16aef7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL309733.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-44460786
-  -OEChem-10062121583D
-
- 70 73  0     1  0  0  0  0  0999 V2000
-   -1.8169   -2.2557    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2293   -0.7134   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7452   -1.3293    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0338   -3.1290    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6779   -4.7302    1.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1088   -5.0973   -1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9535   -2.3724   -1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0504   -0.1977   -2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1062   -2.2358   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6898    1.3912    3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2756    1.4628   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4961    3.6083    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1342    3.8399   -2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5559    3.2119    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3349    0.5220   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7146    2.5050    1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3772    4.9184    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2934    2.9339    0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0019   -3.3567    0.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.8170   -1.9740   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2826   -3.0273   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7936   -2.3741    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0166   -3.7067    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0764   -2.6483    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9700   -4.4833   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7543   -1.8675   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1059    0.0755   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8563   -1.3854   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5338   -0.7156    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7040    1.3512   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7622   -0.2486   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5520   -0.1564   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2479   -0.1930    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6501    2.0089   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3196    1.8917   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1404   -0.3926   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2340    0.9644    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9801    0.8889    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2843    0.9253   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8812    3.0900    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2119    3.2071   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0842    2.0331    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9906    0.6761   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9982    1.4480    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8273    3.7476   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4624    1.8889    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3904   -1.8862   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9201   -2.7192   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2086   -3.9446   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3151   -3.2993   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4478   -4.6834    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5390   -3.8148    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6610   -1.7194    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5638   -3.2926    3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3182   -5.4633    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7786   -0.5585   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4593   -0.6059    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9545    1.5866   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4248    1.3953    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5543   -1.3384   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1607    1.0951    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9550    0.8843    3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3283    0.9757   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1633    3.0185    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2788    3.3189   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5882    3.1274    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5165   -0.3810   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3727    2.7583    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0114    5.2253   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2092    2.6505    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 26  2  0  0  0  0
-  8 27  2  0  0  0  0
-  9 28  2  0  0  0  0
- 10 38  1  0  0  0  0
- 10 62  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 63  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 64  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 65  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 66  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 67  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 68  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 69  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 70  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 35  1  0  0  0  0
- 31 36  2  0  0  0  0
- 31 37  1  0  0  0  0
- 32 39  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 38  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 41  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 40  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 43  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 42  2  0  0  0  0
- 37 61  1  0  0  0  0
- 38 44  1  0  0  0  0
- 39 44  2  0  0  0  0
- 40 45  1  0  0  0  0
- 41 45  2  0  0  0  0
- 42 46  1  0  0  0  0
- 43 46  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44460786
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-39
-8
-3
-7
-29
-19
-28
-34
-13
-36
-26
-40
-37
-15
-21
-9
-24
-35
-25
-33
-12
-32
-22
-27
-30
-17
-23
-16
-6
-42
-20
-41
-38
-11
-18
-4
-5
-14
-31
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.43
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.34
-2 -0.43
-20 0.28
-22 0.28
-24 0.28
-25 0.66
-26 0.63
-27 0.63
-28 0.63
-29 0.09
-3 -0.43
-30 0.09
-31 0.09
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.08
-39 0.08
-4 -0.68
-40 0.08
-41 0.08
-42 0.08
-43 0.08
-44 0.08
-45 0.08
-46 0.08
-5 -0.65
-54 0.4
-55 0.5
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-69 0.45
-7 -0.57
-70 0.45
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 5 6 25 anion
-6 19 20 21 22 23 24 rings
-6 29 32 33 38 39 44 rings
-6 30 34 35 40 41 45 rings
-6 31 36 37 42 43 46 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1001
-
-> <PUBCHEM_CONFORMER_ID>
-02A66AF200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.5934
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.673
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18262787454863049614
-10032420 55 17703220716126971993
-10290309 65 18265614286436281646
-10305334 12 18341333387280511556
-10816530 23 17832704574255030529
-12422481 6 17821734939664387916
-12677640 9 18198910395635662707
-12788726 201 18262222417993287922
-14004853 49 18118427080242621805
-14394314 77 18410858742296202441
-14840074 17 18261122833171355873
-15361156 5 18190471631192300302
-16112460 7 18342745070190401152
-18393751 57 18335991865841968323
-20764821 26 17907547295580616249
-392239 28 18410011009781855332
-4144715 1 18267033928469852650
-469060 322 17313375790481972566
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-841.01
-14.39
-6.59
-1.98
-25.63
-2.35
--0.12
--10.85
--2.96
--4.36
--0.31
--1.94
--0.48
-0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1855.168
-
-> <PUBCHEM_SHAPE_VOLUME>
-445.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL309953.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL309953.sdf
deleted file mode 100644
index f5896d348feb452ab0a20cbfd43685f557becd27..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL309953.sdf
+++ /dev/null
@@ -1,204 +0,0 @@
-21362698
-  -OEChem-10062121583D
-
- 22 24  0     0  0  0  0  0  0999 V2000
-    2.2523    2.8435   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.3702   -2.5551    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.9060    0.3678   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7554    1.6895    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0843    0.0646   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0560   -0.4831    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4049   -0.5012    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3802    0.9207    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8689    0.9053    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8838   -1.5696    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6829    1.2217    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3549   -1.5994   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1928    1.1213    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1966   -1.2945    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7033    0.1210    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6580   -1.2526   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7623    2.6972    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5151   -2.5895    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0277   -2.6304   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6496    2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4623   -1.9772   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0774    0.2593   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 16 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362698
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.14
-10 -0.15
-11 0.15
-12 -0.15
-13 -0.05
-14 0.15
-15 0.54
-16 -0.05
-17 0.4
-18 0.15
-19 0.15
-2 -0.14
-20 0.15
-21 0.15
-22 0.4
-3 -0.57
-4 -0.6
-5 -0.6
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-5 4 6 7 8 9 rings
-6 5 7 9 12 13 16 rings
-6 6 8 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0145F80A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.939
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.796
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18408881854268904757
-10616163 171 18340771566962037495
-10967382 1 18410575127644413382
-11132069 177 18410568474724280306
-11471102 20 18410006615834996439
-11578080 2 17097190776379977270
-11769659 78 18411978035846615231
-12032990 46 18338520733346883279
-13140716 1 18050561048015235610
-13221675 6 18411138034674691455
-13296908 3 18409731729333167723
-13897977 150 18410290354259660357
-14144814 61 18411700959011192443
-14325111 11 18338517559608709601
-14576447 43 18128242583815748031
-14790565 3 15749812651978057580
-15196674 1 18410575046024249479
-15219456 202 18410009923028411983
-15375462 6 18337391663854344701
-15442244 35 18339925887721541809
-15536298 74 18342457015376611610
-16945 1 18410575058914575524
-17804303 29 18339366240608650535
-17990270 104 18410011026882590330
-19591789 44 16678673064945395505
-200 152 18131342030074589671
-20559304 39 18410292519228989696
-20645477 70 18409442618221057655
-21267235 1 18410865368781653231
-21501502 16 18411984658918047365
-221490 88 18335991946881792330
-2255824 54 18263365952998957084
-2334 1 18266741474812155237
-23366157 5 18113619010530778244
-23463225 33 18410856559650339151
-23559900 14 18340199700867109882
-2748010 2 18265334086954042389
-3312278 4 18412266142342300449
-335352 9 18122344579957799805
-5104073 3 18411419475492163707
-53812653 166 18342452668906566616
-7364860 26 18413107286144375376
-8809292 202 18261680281113948363
-9709674 26 18409171042875205115
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-317.18
-6.6
-2.64
-0.61
-2.1
-0.38
-0
--1.48
-0
--2.11
-0
--0.02
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-693.99
-
-> <PUBCHEM_SHAPE_VOLUME>
-173.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL31.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL31.sdf
deleted file mode 100644
index 4f37001f14c8d0901a3d1e539018c9dc116ec3a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL31.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-4872633
-  -OEChem-10062121583D
-
- 49 52  0     1  0  0  0  0  0999 V2000
-   -1.8712   -2.9901   -0.1630 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0437    1.6370    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1515   -2.6433   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5862   -1.7023   -0.2240 O   0  5  0  0  0  0  0  0  0  0  0  0
-    5.8421    0.5585    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8236    1.1855    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8178   -0.4216    0.1423 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.6192   -0.1116    0.2615 N   0  3  0  0  0  0  0  0  0  0  0  0
-    1.4768    2.6164    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4208    3.6843   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1371    3.4591   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8473    0.6258   -0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.8579    0.1419    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5647   -0.1528   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5735   -1.0613    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8456   -0.2821    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4415   -0.6683    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5242    0.3825    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1680    0.8771    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2888   -1.1939   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7316    0.7744   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9961   -1.9782   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6781   -0.3497   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3688   -2.2457   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7427   -1.4969   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1799   -0.5136   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8459    1.8689    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9862    2.8136    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4920    4.5745    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3154    3.4967   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1956    3.0138   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3519    4.1964   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6209    1.6146   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7929   -1.1044   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9500    0.4357   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9078   -1.0342   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4910    0.3951    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9725   -1.1100    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8299   -2.0904    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4903   -0.8228    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6474    0.7173    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8265    1.7237    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2060    1.3247   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0230   -0.2003   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6466    1.3265   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6960   -3.2745   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7612    1.0834    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8838    2.0278    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4996    2.8004    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4 26  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 19 23  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
-M  CHG  2   4  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4872633
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-10 -0.2
-11 -0.2
-12 0.5
-13 0.1
-14 0.37
-15 0.37
-16 0.5
-17 0.1
-18 0.08
-19 -0.05
-2 -0.36
-20 0.09
-22 0.19
-23 -0.24
-24 -0.15
-25 0.47
-26 1.05
-27 0.28
-28 0.1
-29 0.1
-3 -0.57
-30 0.1
-31 0.1
-32 0.1
-36 0.45
-37 0.45
-4 -0.9
-42 0.15
-46 0.15
-5 -0.9
-6 -0.37
-7 -0.84
-8 -0.91
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 8 donor
-3 4 5 26 anion
-6 13 17 18 20 22 24 rings
-6 6 13 19 20 23 25 rings
-6 7 8 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-004A59B900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.4281
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.987
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18194968426795609522
-10906281 52 18200049394507007542
-10967382 1 18411703179746771658
-1100329 8 18339929328243742026
-11421498 54 13334725800253825532
-11545043 162 17386011697655306889
-11578080 2 13624971659388160884
-12011746 2 18411418393318517062
-12166972 35 18201716284421182833
-12236239 1 17489586757964515911
-12553582 1 18410288104118764514
-12838862 33 18339905087986419360
-13140716 1 18196659716101748298
-13402501 40 18260258617085009877
-13583140 156 17894348895629839123
-13782708 43 17895198856804711171
-14068700 675 18060125523065606824
-14294032 229 16127820635646339729
-14790565 3 18339653243403800784
-15003188 100 18262785351083065885
-15081414 286 18340778065431685382
-15099037 51 18410854373533169023
-15196674 1 18340206417969224450
-15475509 8 17842871891415533444
-1601671 61 18410856573047041374
-16087824 20 18265897952047377237
-16945 1 18341057397040373730
-16994733 274 15647342965674153548
-17349148 13 18060140937977031969
-17980427 23 17988371373041696305
-18785283 64 18117569632712808316
-200 152 18131627864137182897
-20642791 178 18045790250172914836
-20739085 24 18053973691072823026
-21029758 11 18342454824879961224
-21033648 144 18269548506517873461
-21033648 29 18041549317517412029
-21033650 10 15553074128046874131
-21267235 1 18340498768446914570
-21641784 216 18042988496924203284
-21709351 56 18411131476713421943
-21792961 116 18114185177594429214
-21859007 373 18042660884813089132
-22182313 1 18263339487352879180
-2334 1 17764590215265795210
-23402539 116 18202561757033158431
-23559900 14 18342451599385934920
-23569914 2 16157607722947785341
-3178227 256 18335996315274749179
-335352 9 18411701006356098710
-34934 24 18410567397205012142
-350125 39 18411990164734454872
-484989 97 18265891540141044479
-5104073 3 18267865163106435354
-59755656 215 18337956676030800558
-9981440 41 17402328669223946800
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.95
-11.53
-3.36
-1.12
-2.72
-1.98
-0.05
--1.39
-1.78
--2.88
-0.27
-1.99
-0.31
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1102.502
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL310179.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL310179.sdf
deleted file mode 100644
index 38eb2e98bff5978b0b281cc5b98f6cdd1ce5d3c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL310179.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-21362749
-  -OEChem-10062121583D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.1720   -4.5893   -0.0715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0720   -2.1436   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5837   -0.0261    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9778    1.2481    0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6190   -0.2969   -0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2806    2.8839    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8155   -0.1172   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0893   -0.6860    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0346    0.3869    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3101    1.5783    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6457   -0.8837   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2010   -2.0922    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7825   -2.2743   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4355    0.4571    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0402   -2.8717   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9300    2.8204    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9868    1.7308    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8654   -0.9351   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0433   -0.0300   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2758   -0.4582    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9157    1.2478   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3809    0.3914    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0208    2.0972   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2535    1.6691   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6715    0.8934    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2220    1.9186    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1824   -2.5588    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0644   -2.9463   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0604   -0.4285    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6068    0.7167   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3894    3.7577    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0645    1.8581    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3887   -1.4497    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9864    1.6102   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9231    3.0891   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0702    2.3790   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5484    0.3967    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9160    1.1330   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4875    1.7907    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 22  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 29  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362749
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-12
-10
-4
-15
-13
-8
-9
-5
-16
-6
-7
-14
-1
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.08
-23 -0.15
-24 -0.15
-25 0.28
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 0.03
-5 -0.55
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 19 20 21 22 23 24 rings
-6 6 9 10 14 16 17 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F83D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.1186
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113619018609283016
-10411042 1 17834959672963003086
-10595046 47 18343298155226337959
-10835480 77 18263074441063828357
-11796584 16 12823288000969420669
-12107183 9 17621887483299489649
-12293681 160 17774447195649466024
-12403259 415 18187927214818849733
-12730499 353 18409173194648194882
-12769317 202 18342165670570414144
-12788726 201 17203334356050110257
-12925494 130 18120649137846067045
-13009979 54 17342659955332012410
-13402501 40 18335417984637817013
-13533116 47 18200592497659472099
-13631057 29 18057315309607144687
-13785724 45 17551239462842154071
-138480 1 18050565136951240790
-13955234 65 18337390431299444994
-14341114 176 18336833000678958013
-14461889 52 18260271888781997979
-14790565 3 18265334091829498876
-15475509 35 16443896160233981658
-16760501 71 18409168822651159765
-16992752 21 17400364447868704922
-17844677 252 18268154150186310321
-17980427 23 17314513827755325974
-18608769 82 18338799035070580907
-19427546 62 18409732897654118482
-19611394 137 17751373982695078481
-1979834 28 18187652405019712685
-20157964 124 18411700959333010667
-21033648 29 18197770206156887824
-21049683 271 18117289056160119366
-21859007 373 17097476619512676837
-22149856 69 18263386754110770937
-23559900 14 18194678172726235419
-23845131 108 18334858358883873978
-239999 70 18200599094682052086
-244849 19 17896624832680050659
-245318 6 17533793855473148340
-24771750 20 18337969930431816862
-3178227 256 18408319961510395858
-335352 9 18411419519327922982
-3411729 13 18334856108963952258
-34797466 226 18131638850832364055
-3545911 37 18409731759339715189
-38695281 34 18343863329625217998
-4073 2 18261399962026850515
-474 4 18411982468469071282
-5104073 3 18188213075083841825
-5385378 56 18411982438457093314
-59682541 35 18187091689525302313
-59755656 215 18410015403802229934
-633830 44 18271238422031122054
-6697151 62 17612846237612906087
-77188 2 17834675994583407302
-7808743 9 18338229491677546426
-8272917 22 18341332215097649390
-9981440 41 18336542836757048562
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-489.68
-16.2
-3.85
-0.7
-20.51
-3.2
--0.02
--11.42
-2.66
--5.84
--0.19
-0.44
--0.09
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1087.012
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL310527.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL310527.sdf
deleted file mode 100644
index a75c7d22535de9c14ad47e13e76589dc69e6fc3a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL310527.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-127406
-  -OEChem-10062121583D
-
- 70 73  0     1  0  0  0  0  0999 V2000
-   -0.1401   -0.5274   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2090    0.9235   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0893    1.3890   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6244    3.6130    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0437    5.1801   -2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4435    5.9577   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4446   -1.2425   -3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9085    0.5151   -2.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9670    1.9774    2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8060   -6.1009   -2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1177   -4.6279    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7798    0.4854    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0526    2.1091    2.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8591   -1.0100    3.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3325   -1.1170   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3536   -6.6439    0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5881   -0.5375    3.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0385    0.1456    1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8017    3.6249   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1149    0.8300   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3199    1.2289   -1.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7103    1.7147   -0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4198    2.7181   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6225    3.1951   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8199    5.0442   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3122   -1.4613   -1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4741    0.5822   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5865    1.5689    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3218   -2.8265   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2938    0.2887    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0225    1.1951    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4102   -3.0958   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0649   -3.8391   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6901   -0.2273    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5152    0.2050    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6680    0.5267    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8786    1.8322    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0760   -5.1211   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3990   -4.3777    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4386    0.2486    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2272    1.4792    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4607   -0.5056    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8638   -0.1481    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3441   -5.3902   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8350   -0.2676    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7198    0.4891    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7574    0.9460   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6050    0.6380   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1582    1.5210    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4733    2.9885   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9137    2.8712   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9948    3.8000    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3154    3.3894   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5419    3.7873   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0414    6.1020   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0034   -2.3193    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6392   -3.6302   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6219   -0.4289    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8565   -0.3093   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1401    0.9316   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4971    2.6062    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2453   -5.7324   -2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5680   -3.8116    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0197    0.8411    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5387    2.7626    3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9070   -1.1105    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6001   -1.4446   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2078   -6.6422    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0018   -0.8868    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1966   -0.5539    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 26  2  0  0  0  0
-  8 27  2  0  0  0  0
-  9 28  2  0  0  0  0
- 10 38  1  0  0  0  0
- 10 62  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 63  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 64  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 65  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 66  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 67  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 68  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 69  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 70  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 36  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 37  1  0  0  0  0
- 32 39  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 38  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 42  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 43  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 40  2  0  0  0  0
- 36 60  1  0  0  0  0
- 37 41  2  0  0  0  0
- 37 61  1  0  0  0  0
- 38 44  1  0  0  0  0
- 39 44  2  0  0  0  0
- 40 45  1  0  0  0  0
- 41 46  1  0  0  0  0
- 42 45  2  0  0  0  0
- 43 46  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-127406
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-16
-12
-13
-8
-6
-15
-9
-5
-11
-14
-10
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.43
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.34
-2 -0.43
-20 0.28
-21 0.28
-22 0.28
-25 0.66
-26 0.63
-27 0.63
-28 0.63
-29 0.09
-3 -0.43
-30 0.09
-31 0.09
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.08
-39 0.08
-4 -0.68
-40 0.08
-41 0.08
-42 0.08
-43 0.08
-44 0.08
-45 0.08
-46 0.08
-5 -0.65
-54 0.4
-55 0.5
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-69 0.45
-7 -0.57
-70 0.45
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 5 6 25 anion
-6 19 20 21 22 23 24 rings
-6 29 32 33 38 39 44 rings
-6 30 34 36 40 42 45 rings
-6 31 35 37 41 43 46 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1001
-
-> <PUBCHEM_CONFORMER_ID>
-0001F1AE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.2895
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.682
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18271796986406533454
-11445158 3 17894914057122289757
-12608794 3 18339352071854783917
-12717326 68 18118123571993589481
-12788726 201 17549828136904628039
-12977781 61 17540813897818875573
-14020679 6 17703492381514195400
-14675020 138 18201169784540547801
-14910700 183 18411426102484347248
-15775530 1 17616249183024138092
-15781502 461 17749378218376373876
-15815584 197 18195248819550702429
-16112460 7 18267859678026814580
-16728300 4 17750220422887547768
-18365409 1 18059007406330633631
-21033648 29 17917436418929726096
-22956985 138 17903929850411929799
-255183 313 18340473513674879826
-4573279 79 16805604716125247154
-9981440 41 17617906194846160028
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-841.01
-14.98
-8.41
-3.17
-7.85
-9.48
-1.01
--5.86
-17.5
-1.51
--5.97
--1.83
--0.52
--4.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1846.708
-
-> <PUBCHEM_SHAPE_VOLUME>
-447.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL310975.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL310975.sdf
deleted file mode 100644
index d17881ac9787d29d8e1866663c2d7580ae035adf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL310975.sdf
+++ /dev/null
@@ -1,214 +0,0 @@
-11414735
-  -OEChem-10052120323D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    1.3883   -2.5561   -0.2678 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7150   -0.5784   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1781    1.8738    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0738   -0.4104    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0876    0.0432   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2864   -0.3522   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1228    1.4370   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0489    0.8115    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3074   -0.6588   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3170    2.1661   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5097    0.0567   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9526   -1.5877   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5120    1.4482   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4354    0.7823    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3381   -1.5412    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3536   -0.9341    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4549    2.8441    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3196    3.2500   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4523   -2.5441   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4526    1.9938   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0480    1.6714    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9168   -2.4600    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1838   -1.6076    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6676   -1.4452    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7557   -0.0385    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11414735
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.11
-10 -0.15
-11 0.08
-12 -0.15
-13 -0.15
-14 0.16
-15 0.16
-16 0.28
-17 0.27
-18 0.15
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-3 0.03
-4 -0.62
-7 -0.15
-8 -0.15
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 hydrophobe
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 acceptor
-5 3 5 6 7 8 rings
-6 4 6 8 12 14 15 rings
-6 5 7 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AE2CCF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.8891
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.78
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18409724071390602795
-10608611 8 18410572920390406637
-10967382 1 18339364191940788367
-11132069 177 18412542093996434098
-11471102 20 18410571825115360277
-11543360 7 15792024423106526974
-11769659 78 18410008883477553757
-12032990 46 18411142445547919759
-12251169 10 18412826867307477035
-12382932 28 18269554953337488146
-12553582 1 18410301271918599854
-13140716 1 18339926020923531017
-13221675 6 18411420591993768687
-13380535 76 18410856542608107175
-14115302 16 17749401381056145727
-14144814 61 18411704291974366385
-14178342 30 18197214746420215008
-15196674 1 18410575119049210565
-15375462 189 18114180800447443242
-15442244 35 18410858763058603057
-15536298 74 18270964651909235136
-16945 1 18339649944683989253
-17804303 29 18413392025180192928
-18186145 218 17530957029615421295
-193761 8 17834679296684406645
-200 152 18131059459775678071
-20201158 50 18410295795983217847
-20645477 70 18409445929593324623
-20871998 22 18270125595645966918
-21267235 1 18410584984679156495
-21501502 16 18338521944701669141
-21501925 9 18411411839182624936
-221490 88 18191032393973522746
-2255824 54 18188214311749546932
-22721475 48 18410862057245433773
-2334 1 18123472936311641789
-23366157 5 17969500592645323300
-23402539 116 18340194220093156015
-23463225 33 18409167735707669484
-23559900 14 18197496225855695822
-2748010 2 18266180728029101453
-335352 9 18338517439386393125
-34934 24 18339072675420307863
-5104073 3 18339646736733595753
-57005193 9 18340197510259767639
-7364860 26 18342461434665733766
-8809292 202 18260553358936142155
-9709674 26 18411426102595552287
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-319.38
-6.64
-2.4
-0.68
-0.04
-0.3
--0.04
-1.73
--0.97
-0.48
-0.12
-0.28
-0.09
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-701.33
-
-> <PUBCHEM_SHAPE_VOLUME>
-178.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL311201.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL311201.sdf
deleted file mode 100644
index ee548af70b2c0c3980535b3ea6f5753bdb1724d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL311201.sdf
+++ /dev/null
@@ -1,197 +0,0 @@
-11287153
-  -OEChem-10052120443D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-    4.2392    1.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5838   -1.7275   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7396    0.1821    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4510    0.2487   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9626    0.4708   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6557   -1.1317   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5786   -0.7802   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5777    1.0977   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9314   -1.7076    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7751    1.6154   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9601   -0.9237    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8596    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0315   -0.8459    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1462    1.3971    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7407   -2.7259   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4441    2.1765   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0659   -2.7842    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3635    2.6182   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4606   -1.8831    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0304   -1.2770    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8329    2.2384    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11287153
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.18
-10 -0.15
-11 0.16
-12 0.18
-13 -0.15
-14 0.16
-15 0.27
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 5 7 10 11 14 rings
-6 4 6 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AC3A7100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.0876
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410008797530994940
-10967382 1 18410575080373399364
-10980938 120 18410575067847226170
-11132069 177 18409443691498592881
-11471102 20 18411132519878511820
-11543360 7 15626216974574375840
-12346645 44 18410011061305521712
-12932764 1 17459468857830468843
-13380535 21 18411146822193551322
-13380535 76 18409448115636700106
-14144814 61 18409730642558417616
-14325111 11 18410855438669311969
-14897335 6 18411134753599102740
-15196674 1 18410575076104831813
-15219456 202 18410577266506478279
-15442244 35 18122906426078323458
-15536298 74 18342458119362385910
-15775835 57 18341617026846944600
-16945 1 18338517559355326630
-18186145 218 18270404879988889916
-193761 8 17257934221893715683
-19591789 44 15451447737154522267
-200 152 18202271516513298645
-20510252 161 18343024397620257769
-20645477 70 18342454790314702767
-21267235 1 18411146804961233418
-21501502 16 18411415085819236963
-2334 1 18410573967971588449
-23402539 116 18340477980013417879
-23402655 69 18343011160905597845
-23463225 33 18335699391036845610
-23559900 14 18271523079747461878
-2748010 2 18337956692466208399
-474 4 17097217362365364836
-4990 188 18060150833993164980
-5104073 3 18409731742101649283
-528886 8 18411132532805657194
-53812653 166 18343016726961660768
-57096353 35 18340764944000531045
-69090 78 18343014501968128247
-7364860 26 18342176610110664238
-9709674 26 18411423920704563198
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-280.02
-6.47
-1.91
-0.61
-1.15
-0.07
-0
--2.29
-0
-0.37
-0
-0.04
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-625.495
-
-> <PUBCHEM_SHAPE_VOLUME>
-151
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL311306.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL311306.sdf
deleted file mode 100644
index 0b1aa8c6ef5008f232f4d5760185cd06f73a89b9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL311306.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-44317865
-  -OEChem-10052120443D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-   -0.9806    4.5090    0.6676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.6994   -1.7772    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7808    1.7302   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5637   -0.3400   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5082   -1.2112   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2461    0.0522   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9473   -2.5100   -0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3813   -1.7328    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9579    0.0406   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1812    0.1078   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3601    0.7786    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3589   -2.0861    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8455   -0.3774    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0597    0.7508   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4186   -0.1840    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5347    0.5756   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8548   -1.4132   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2969    2.1626    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0965    2.1217    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0630    2.8191    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8007   -0.1261    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6152   -2.5703   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4978   -1.3200    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5699   -2.3568   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3649   -1.9249    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0523    1.1153   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2643   -0.4827   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1151   -1.5483    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3083   -3.1579    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8957   -0.1858    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6029    0.1806    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8492   -1.9343   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1291   -0.9452   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2016    2.7073    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0244    2.6828   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3043    0.7956    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2006   -3.5347   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5700   -1.3468    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 17  2  0  0  0  0
- 15 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317865
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-16
-10
-7
-15
-9
-6
-8
-11
-17
-2
-3
-12
-18
-5
-4
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 -0.15
-12 0.28
-13 0.28
-14 0.12
-16 0.69
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.56
-20 0.18
-21 -0.15
-22 0.16
-23 0.16
-3 -0.57
-32 0.27
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.66
-5 0.03
-6 -0.55
-7 -0.62
-8 0.3
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 5 10 11 15 17 rings
-6 10 11 14 18 19 20 rings
-6 2 4 8 9 12 13 rings
-6 7 15 17 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A43CA900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.4129
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18055338164572678578
-10411042 1 18340487871892747439
-11045515 52 18186519916876105341
-11056379 131 18269002990047625148
-11265709 11 18411421738844982221
-11963148 33 16902706230682452719
-12107183 9 17543909002108589074
-12236239 1 18113902654054432406
-12516196 113 18340767138665736059
-12553582 1 18271240620505809679
-12760667 363 18410289212099183031
-12788726 201 18338248084754572552
-12839892 36 18201720630501240822
-12969540 37 17760645167687824927
-13004483 165 18413103978835025677
-13140716 1 18343303660810513369
-13533116 47 18334015025502240376
-13583140 156 17559092312805653162
-13631057 29 18410857655600248568
-138480 1 15312669883784991585
-13862211 1 18412825819979411951
-13955234 65 17692818503284447561
-14178342 30 18194965141435077046
-14394314 77 18410858776180927649
-14420673 8 17620194235646746670
-14844126 61 18410573942629092177
-15042514 8 18340210683167226369
-15352361 1 18410575106143463014
-15842332 3 18043839535903588484
-17492 89 18339081471930594214
-17857418 61 18408040723335985198
-19784866 135 18412823568994289569
-200 152 18260267460026779574
-20832881 197 18335422413381465643
-21033648 29 16414907544604341154
-21065198 48 18262801762142482216
-21250096 35 18410292544671921311
-21267235 1 18410023147048308070
-21792934 111 18341889710785450969
-22950370 63 18410296951477081123
-2297311 6 18201170883751553844
-23366157 5 17905328781964447861
-23402539 116 18343581841683808557
-23557571 272 17845949424282427772
-23559900 14 18339635749901731897
-25147074 1 18189353328492241300
-3004659 81 18187365458428590494
-314194 84 18264776647807840579
-335352 9 18412546527325804445
-3411729 13 17415837153208226600
-3421961 26 18197497531087929993
-345986 75 18188756280297162923
-4409770 3 18263075514774029813
-463206 1 18264208186989801163
-5104073 3 18200322142458242091
-559249 180 18188205390843964659
-5924683 9 18339077082120115688
-67856867 119 18335422426087454652
-7970288 3 18338231664995340939
-79837 15 17766004891441414441
-9981440 41 17546172900460993321
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-443.54
-12.47
-3.8
-0.85
-9.84
-3.73
-0.04
--10.67
-1.84
--2.64
-0.81
-0.66
-0
--1.42
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-969.043
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL311573.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL311573.sdf
deleted file mode 100644
index fe4cf2578ac4e45a1d458388f67b9a465cad5e05..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL311573.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-44317982
-  -OEChem-10052120443D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-    5.1063    0.3609    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4827   -1.3372   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5279    1.2611    0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9086   -2.2859    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9963    1.9530    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3241   -0.0753   -2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3108    0.0397    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8408   -0.6994    1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8040    0.8179   -1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0046   -3.4101    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0272   -4.9113   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8685    3.5328   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8457    4.9602    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6502   -0.4899   -0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.9114   -1.3490   -0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6646    0.3731    0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.1754   -0.4900   -0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.9515    1.1978    0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
-    5.4976    0.3196   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3902   -0.9107   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4144    0.8735    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7853   -1.5217   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7333    1.5271    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7811   -0.7208   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7537    0.7634   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8696   -2.9211   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8625   -1.3945    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8054    1.4765   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7663    2.9287    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9538   -3.5513   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9482   -2.7899    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8398    2.8742   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8222    3.5984    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6064    0.1558   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9216   -1.9362   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6035   -0.2571    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0299   -1.1520   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9595    1.9291   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6979    1.0170   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6690   -0.3406   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3980    0.9223   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6902   -2.8553    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5577    2.7289    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0914   -3.5136   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0296    3.4922    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5102    0.1710    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5037   -0.0641   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8936   -4.3717    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2503   -5.2690   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7230    4.4897   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0594    5.2890    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 21  2  0  0  0  0
-  8 27  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 48  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 49  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 51  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  2  0  0  0  0
- 25 28  2  0  0  0  0
- 26 30  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 31  2  0  0  0  0
- 32 33  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317982
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-18
-8
-3
-4
-11
-2
-14
-12
-6
-13
-7
-16
-5
-10
-17
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 0.28
-15 0.28
-16 0.28
-17 0.28
-18 0.56
-2 -0.43
-20 0.63
-21 0.63
-22 0.09
-23 0.09
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.43
-30 0.08
-31 0.08
-32 0.08
-33 0.08
-4 -0.68
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.45
-47 0.45
-48 0.45
-49 0.45
-5 -0.68
-50 0.45
-51 0.45
-6 -0.57
-7 -0.57
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 1 14 15 16 17 18 rings
-6 22 24 26 27 30 31 rings
-6 23 25 28 29 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-998
-
-> <PUBCHEM_CONFORMER_ID>
-02A43D1E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.2541
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.274
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18271816679290885758
-107951 10 18197215845758016413
-10863032 1 18335980861808305242
-11370993 70 18121778326910731678
-11578080 2 17029059783162181685
-11582403 64 17170962431362136705
-12035758 1 18338803420437860187
-12422481 6 18128836298550877691
-12553582 1 18050848020101763358
-12788726 201 18187930628901469482
-13140716 1 18127412473631246568
-13402501 40 18343301466308376581
-13540713 5 17122007067748450971
-13583140 156 18272646849165792614
-138480 1 16465302285304608287
-14363568 33 17690010350006891009
-14856354 85 18193846075122337750
-15664445 248 17548154671564678836
-1813 80 18048316940103017963
-20600515 1 17984729910947699007
-20739085 24 17474944810345822305
-20775438 99 17262674127049776831
-21033648 29 18340197497301324600
-21033650 10 18044689501726316486
-22182313 1 18060133276225062760
-22907989 373 18408329886393892037
-23366157 5 17183072873738274375
-23559900 14 18198621039330900298
-27425 322 17313962809084038660
-4058900 60 17833844767470188236
-4409770 3 18408321077769161551
-6287921 2 17263560405771179608
-84936 182 17547571474913507501
-9709674 26 18271516542385296208
-9981440 41 18120935001877330003
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.82
-8.9
-5.22
-1.46
-11.5
-0.17
--0.01
--0.24
--0.79
--7.52
-0.07
-0.58
-0.27
-1.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1341.79
-
-> <PUBCHEM_SHAPE_VOLUME>
-314.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL312170.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL312170.sdf
deleted file mode 100644
index a2f0df0c94aed5d115ff7d34a39a7cb4c7d01cb1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL312170.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-21362697
-  -OEChem-10062121583D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    0.4730    2.2581   -0.4001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.7344   -3.1734   -0.5409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.8061   -0.4028   -0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6247    1.5814   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2136    0.8508    0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0753   -0.3331    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3648    0.9323   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9703   -0.3951    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8447    1.0451   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4492   -0.2799    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7315    0.9744    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6003   -0.3961    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4505   -0.4699   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6695    0.6019   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3267   -0.6278   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2849    0.7128   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7206   -0.3590    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1766   -1.7123   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8727    1.0262    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5621   -1.8073   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8651   -1.1616    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1130    1.6281    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0704   -0.4929    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2973   -1.1988   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0634    1.8217   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7781    0.9340   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8021   -1.3376    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7046    0.4146    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0246    1.9883   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1154    0.2361   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7547   -1.1660    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0524   -0.2652    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7856    0.9901   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5620    1.8627    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3347    0.4641    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4108   -1.3071    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0526   -2.7764   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4337    2.5738   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8198   -2.2443    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2558    2.6999    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9951   -1.0524    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 22  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362697
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-3
-7
-8
-2
-4
-10
-5
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-12 0.28
-13 0.08
-14 -0.15
-16 0.18
-18 0.18
-19 -0.15
-2 -0.18
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-3 -0.36
-37 0.15
-38 0.27
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-5 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 14 15 17 19 rings
-6 13 14 15 16 18 20 rings
-6 5 17 19 21 22 23 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F80900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-50.4107
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.783
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260836990434620489
-10411042 1 17764306537457314919
-106641 1 18260552255392934057
-10906281 52 18262537930374510817
-1100329 8 18339079426971617176
-11578080 2 16734934646106797687
-11646440 116 17846788424442024945
-12236239 1 18040434404184073380
-12390115 104 17988374658754845177
-12596602 18 17675924308953572696
-12838862 33 18340473505507113493
-13140716 1 18267304420924270499
-13533116 47 17131557137783245822
-13685833 64 11025805288200895901
-14251764 18 18261392273269940456
-14341114 328 18040431088226910090
-14466204 15 18411419484082428881
-14790565 3 18410581711903735556
-15196674 1 18339364067724528855
-15685185 35 16881062202982653212
-15927050 60 17691972974342381700
-17980427 23 18186526518430081015
-1813 80 16950567632372724718
-19784866 170 18411139108416541487
-20281389 69 18410571795298690920
-21033648 29 17845923134935192026
-21267235 1 18187365399053246770
-22224240 67 18343579655387491355
-23198884 109 14620798201934242283
-23402539 116 18343576365183878695
-23559900 14 17917425475342837768
-249999 5 18270963415159880694
-25147074 1 18189901005129994958
-29717793 49 10447933893250799312
-3004659 81 18333456443826179404
-3178227 256 18337123344942431491
-3411729 13 18338517439439828914
-34797466 226 17631742668102233196
-34934 24 18340765941208572215
-350125 39 18410013255934174413
-3545911 37 18343865515979225558
-3680242 22 18335424539221498008
-4073 2 17822579416904644090
-474229 33 18410856568467419423
-5104073 3 18266187124090182067
-5385378 56 18200320913565410027
-5486654 2 18343586247903633023
-5758199 1 18202570562248858899
-59682541 35 18339368552287558531
-59755656 215 18200600203163305678
-67856867 119 18188215424004178293
-7226269 152 18060421317605506009
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-461.24
-16.32
-2.2
-0.91
-8.63
-0.92
--0.1
--4.74
--3.85
--0.71
-0.44
-1.08
-0.04
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.256
-
-> <PUBCHEM_SHAPE_VOLUME>
-256.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL312648.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL312648.sdf
deleted file mode 100644
index 69924812b3b5ffd1531ae5ff03f8dec72c2e3108..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL312648.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-44317768
-  -OEChem-10062121583D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -1.8289    4.6923    0.3966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2860   -1.5812    0.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4553    2.3331    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5428   -1.1102   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0299    0.4760   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8202   -2.7997   -0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4020    0.2510   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6851    0.7923    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6136   -0.2928   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8700   -1.4639   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2442    1.0355   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8192    2.1889    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4031    2.4161    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0137   -0.3894   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6705    2.9863    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4704   -2.7110   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5448   -1.6664   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2673    1.1310   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4609    0.2510   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4208   -1.0664    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6324    0.7589   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5519   -1.8759    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7635   -0.0507   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7233   -1.3679   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3373   -2.9369    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7760   -1.7627   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8082    2.6344    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4334    3.1009    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6528    0.4796    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0415   -0.5306   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9148   -3.6329   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6207   -1.8136   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6835    1.7805   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5964   -2.9071    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6752    0.3441   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6047   -1.9973   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3508   -3.1789    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0594   -3.0720    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5111   -3.6256    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 29  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317768
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-6
-10
-7
-12
-4
-15
-5
-1
-14
-11
-8
-13
-2
-16
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.09
-2 -0.36
-20 0.08
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 0.03
-5 -0.55
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 19 20 21 22 23 24 rings
-6 6 9 10 14 16 17 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A43C4800000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.9736
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18340487880572404855
-10595046 47 18408328770488124932
-10616163 171 18339643330698240422
-11045515 52 18187080676586109725
-11056379 131 18269001903136134116
-12107183 9 17543346060481377634
-12516196 113 18340204201882079255
-12553582 1 18339910619419077815
-12760667 363 18343300379665976159
-12788726 201 18335978675680534219
-13631057 29 18412263935061555992
-138480 1 15457341429086870729
-14178342 30 18265031562912378712
-14347332 77 18409727344155383596
-14767858 380 18188784958679937196
-14790565 3 17547294397862612241
-14866123 147 18270404885006797353
-14931854 50 18260266352173722014
-15042514 8 18412830157912289417
-15196674 1 18409730630185205558
-15250474 111 18190454970349884554
-15352361 1 18411699915149588119
-15537594 2 18408329890757528219
-16087824 20 18339081477027544557
-17492 89 18339361855848481150
-17857418 61 18410572898651579206
-17909252 39 18343304782102614690
-20028762 73 18337105667222161450
-21054139 6 18260550009605404018
-21267235 1 18410863187106948535
-21478907 32 18411136948507167777
-21703447 108 18269541875262857608
-21857420 4 15545107273114776054
-221357 26 18412265043147443470
-22393880 68 18338800001474983164
-22950370 63 18339646745328830143
-23522609 53 18124068768625332993
-23559900 14 18339633538120246417
-2871803 45 18334292093605212874
-3004659 81 18187359969233448367
-335352 9 18411981374069971629
-3421961 26 18198340865091158945
-350125 39 18410858720209286801
-4214541 1 18338800009690761092
-4409770 3 18264485097349913925
-44880168 125 17274826822338512046
-46194498 28 17168702084542057581
-463206 1 18192432085287690579
-465052 167 18201444717802265830
-497634 4 18261678082143245988
-5104073 3 18201997707995520832
-5309563 4 18267024036764134755
-6823239 73 18201144504151950104
-77188 2 18268711787244983965
-7970288 3 18268989954738213399
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-489.68
-12.53
-4.28
-0.78
-7.16
-3.17
-0.08
--8.35
--2.11
--4.05
-0.78
-0.46
--0.22
--1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1088.957
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL312651.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL312651.sdf
deleted file mode 100644
index 9165d010fbcd0c571e536b6a7e853537954d2201..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL312651.sdf
+++ /dev/null
@@ -1,217 +0,0 @@
-21362741
-  -OEChem-10062121583D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    1.9767   -2.7291   -0.2223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1389    2.5846   -0.1616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7428   -0.3237   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9878   -1.5533   -0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4311   -0.2436    0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3246    0.5765   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1238   -0.7441   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7535    0.5403    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1350   -0.8010    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6308    1.6143   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4807   -1.0808   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4076   -0.0351   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7568    1.5198    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9912    1.2932   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4671   -1.1908    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0654    1.0582    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4289   -0.4853    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9630   -2.5634   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3047    2.6506   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5318    2.5800    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7873   -2.2244    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8908    1.7618    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4791   -0.6992    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0166   -1.3232    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3794    0.4285    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362741
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-10 -0.15
-11 0.18
-12 0.08
-13 -0.15
-14 0.18
-15 0.16
-16 0.16
-17 0.28
-18 0.27
-19 0.15
-2 -0.18
-20 0.15
-21 0.15
-22 0.15
-3 -0.36
-4 0.03
-5 -0.62
-7 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 6 7 8 9 rings
-6 5 8 9 13 15 16 rings
-6 6 7 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F83500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.0346
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18411691101940156083
-10608611 8 18409729560580437645
-10616163 171 18340771536997584151
-10967382 1 18411140229371175311
-10980938 120 18411140237950547346
-11132069 177 18412824659768152883
-11471102 20 18410854373538482796
-12251169 10 18410570678184999266
-13140716 1 18338231669579490912
-13221675 6 18410575067520314959
-13380535 76 18410293614092560091
-13675066 3 18131628989228664898
-14144814 61 18411139104369338131
-14325111 11 18410858797634593237
-14415576 193 18409735087965789028
-15196674 1 18410293653000219989
-15442244 35 18196094330885824745
-15536298 74 18342178903253863676
-16945 1 18411707555933181526
-17802600 8 18409725162465205317
-17804303 29 18410296908427194356
-1813 80 17168991072102779630
-18186145 218 18334575750108870517
-18522853 276 18342174457804339977
-19050596 39 18410858771927781233
-200 152 18130779071457328757
-20559304 39 18410577262564912892
-20645477 70 18409165532299892879
-21267235 1 18410866459734910479
-21421861 104 17606958382868037642
-21501502 16 18338796835345672637
-21501925 9 18410569583021021378
-221490 88 18337121136638696523
-2255824 54 18260553363652933564
-22854114 111 18410014363813774885
-2334 1 18194684993402891604
-23366157 5 18113904849067693646
-23402539 116 18343010091405733725
-23463225 33 18409167696905186268
-23559900 14 18270399378404925990
-2748010 2 18265903647162598284
-335352 9 18338235964135284956
-34934 24 18340197492889942343
-474 4 17460037511822810740
-5104073 3 18337394936883162617
-53812653 166 18342735195970747770
-57005193 9 18340478989352045487
-69090 78 18343579659735121831
-7364860 26 18413392012300539942
-8809292 202 18187651352947949227
-9709674 26 18410863156942340471
-9981440 41 17397826160370712600
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-337.76
-7.7
-2.42
-0.68
-2.06
-0.06
-0.05
--0.67
-1.06
--1.6
--0.2
--0.29
-0.02
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-738.007
-
-> <PUBCHEM_SHAPE_VOLUME>
-187.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL312676.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL312676.sdf
deleted file mode 100644
index 1f43c036f34ac61e8b7a644dd58880444482aabd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL312676.sdf
+++ /dev/null
@@ -1,262 +0,0 @@
-21362756
-  -OEChem-10062121583D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    1.4564    4.1609    0.1852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4222   -1.3145    0.2174 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4076   -2.1476   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8379   -0.2125    1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7068   -1.2214   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2722   -0.7922   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3356   -1.4971    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0134   -0.0390   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9325    0.9459   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2135    0.3170    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3469    0.2287   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0385   -1.0327   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4697    2.2662    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7809    1.5440   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8877    2.5494   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5030    0.7671    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0943   -1.9350   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5095   -0.1893    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4048   -2.3980    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2923   -2.1081   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1664    3.0510    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8306    1.7882   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8660   -1.5376   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7107    1.8021    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9831   -2.9860   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5307    0.0903    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0414   -2.8641    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6229   -1.8156    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9785   -3.1667    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 19  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 22  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362756
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-10
-6
-13
-8
-12
-5
-7
-2
-9
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-11 0.2
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 -0.15
-17 0.16
-18 0.16
-19 0.11
-2 1.33
-20 0.27
-21 0.15
-22 0.15
-23 0.42
-24 0.15
-25 0.15
-26 0.15
-3 -0.65
-4 -0.65
-5 0.03
-6 -0.76
-7 -0.62
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 acceptor
-5 5 8 9 10 12 rings
-6 7 10 12 16 17 18 rings
-6 8 9 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F84400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.3328
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.874
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18343864425010338975
-10967382 1 18124882519267535557
-11265709 11 18337958896095673924
-11578080 2 17822275886537931660
-12403260 363 18272088314739314917
-12553582 1 18336539422089287994
-12644460 14 18265627647974206865
-12714826 92 17822850866578041301
-12788726 201 18045507404663384426
-13140716 1 18340777013423206361
-13533116 47 18264773341094570307
-138480 1 18410857685222369228
-14022347 108 18052004461547330927
-14787075 74 18187646942548967634
-14790565 3 17905612451553934828
-14866123 147 17185877190428542658
-15042514 8 18050571737877559660
-15375462 189 18187649067824887610
-15442244 35 18412832395379020169
-15475509 35 17386010606749568723
-16945 1 18270695177208241253
-17349148 13 17989200439505920375
-17492 89 18268149949524549127
-17804303 29 18342179925244804263
-1813 80 17748544827396631540
-20291156 8 18335419007013756090
-20369508 70 18335698373187742247
-20510252 161 17983012241835507280
-20559304 39 18339645649843274332
-20600515 1 18130234752645061692
-20645477 70 18337949120961423415
-20671657 1 18267591384399765077
-21250096 35 18334852771136085747
-21267235 1 18338246989327344087
-21296965 67 18410009901442870660
-21501502 16 18198909304408040101
-21501925 9 18341327872553020335
-21524375 3 17552364692496416197
-21650355 55 18194393408041426768
-221490 88 18191877922921395715
-2255824 54 18190184666313695572
-2297311 6 18198353870827060030
-23184049 29 18411139112732653332
-23366157 5 18116997882281934709
-23402539 116 18128809755763634509
-23419403 2 17843654760426512473
-23463225 33 18411704304875060119
-23557571 272 18128539254512786966
-23558518 356 17186437387824593308
-23559900 14 18340483460597513017
-25147074 1 17987520493345001967
-2748010 2 17548716083882436477
-3091708 16 9283851219644651576
-314173 41 18409173198885191814
-335352 9 18339366258558809253
-34934 24 18338228276201853486
-352729 6 17472975104089698140
-3759504 43 17254558717181889276
-43471831 8 17763461016681917221
-4409770 3 17828478068447851493
-4990 188 12468638313490199082
-5104073 3 18269005344285757459
-58807428 26 17838038665944263616
-5902787 121 18410293618350357311
-633830 44 10881399833165898779
-7097593 13 18340764952637996335
-7364860 26 18268148836884796092
-81228 2 17983596112158064736
-90316 7 18194684769695437665
-9709674 26 18265055915097657475
-9981440 41 17546159066223081145
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-370.05
-7.44
-3.58
-0.85
-2.78
-3.29
--0.08
--5.25
--1.01
--3
--0.43
--0.43
--0.23
--0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-795.648
-
-> <PUBCHEM_SHAPE_VOLUME>
-208
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL312698.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL312698.sdf
deleted file mode 100644
index b2df6cf37bb6128ea27a3b49aa8100e99086cc40..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL312698.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-21362754
-  -OEChem-10062121583D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -1.1160   -4.1453   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0904    1.9981    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1780   -0.2872   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8462    1.3568    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1387    0.8716    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5216    1.6676   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1710   -0.8501    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1939    0.1461    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4450   -0.1986    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2078    1.1755    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1766   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7588   -2.1994    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5598   -1.4820    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7752   -0.6470    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6081   -2.4989    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2409    2.1037   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7560    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5265    0.7502    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5222    2.0412   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3883    2.2577   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5012   -2.9934    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5968   -1.7926   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0318   -1.7001    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0816    3.1741   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7851    1.8248    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8060    0.0592   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8302    3.0902   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9154    1.5594    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9147    1.5599   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362754
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-7
-3
-5
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.78
-19 0.28
-2 -0.43
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.37
-26 0.15
-3 -0.57
-4 0.03
-5 -0.55
-6 -0.62
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 6 9 10 14 16 17 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F84200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.6103
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.782
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17257933689703873731
-10493431 412 18409729577485792293
-10608611 8 18125157384400314952
-10693767 8 17771339773446646359
-10967382 1 18410856534418605478
-1100329 8 18264201418543511482
-12173636 292 18339076111330835031
-12293681 160 17846498102017431025
-12390115 104 18269856309860334241
-12500047 106 18341047523084601104
-12532896 13 18410576192875969959
-12644460 14 18115025178064350314
-12730499 353 18336837368940273025
-12769317 202 18195513814822812885
-12788726 201 17902221544412917698
-13140716 1 18337943602149701866
-13380535 76 18341614827892501318
-13544592 145 18342751689162330790
-13583140 156 16950832700326132561
-138480 1 17617940231950056675
-14123255 52 18410572877239890273
-14178342 30 18049143751883757696
-14790565 3 18410580560879088149
-15042514 8 18048322433836214067
-15099037 51 18411140204176508014
-15196674 1 18410855464449528837
-16945 1 18410575136683130626
-17539 30 17983568895309435295
-18222031 100 8285908030941169289
-19591789 44 18337671889164377198
-19784866 9 18340485539472577817
-20157964 124 18193552265210620813
-204376 136 18410577266923196771
-20510252 161 18126008397235422258
-20602899 9 15482395338670008342
-21033648 29 18341325673625321617
-212916 134 18270942597146390002
-21307412 95 17915204359519600230
-21501502 16 18191584375218559054
-21524375 3 18333168366719804475
-22182313 1 18267891473759949023
-22950370 63 9223227472856735733
-23402539 116 18272644649567680133
-23402655 69 18201434757794179093
-23558518 356 17900539283316607360
-23559900 14 18271809051844717988
-25 1 18411695461252561022
-2748010 2 18337974310496481151
-293599 30 18410013225900668508
-3091708 16 9193814407279916835
-335352 9 18410575046831527310
-34934 24 18409162234508567696
-350125 39 18338521966577133521
-394222 165 18188486874210209275
-474 4 18339925901134068417
-474229 33 18410013282241808003
-5104073 3 18407758144515568761
-6138700 20 18123756348989354158
-633830 44 18272087141664630429
-69090 78 18410008866313515298
-7164475 11 17905047302312643606
-7364860 26 18051131398113223359
-77188 2 17185314790637253351
-7808743 9 18264770046422306432
-7832392 63 18337388352914464316
-81228 2 17829598814456839403
-8272917 22 18197219140240193893
-9709674 26 18270969067325760238
-9999458 23 18113340773927753942
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-366.2
-9.17
-3.44
-0.6
-3.77
-3.49
-0
--8.34
-0
-2.15
-0
--0.03
-0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-803.125
-
-> <PUBCHEM_SHAPE_VOLUME>
-200.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL316264.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL316264.sdf
deleted file mode 100644
index 7306b9915e6c0f9dfde33863ed7c3f32dd3f3463..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL316264.sdf
+++ /dev/null
@@ -1,282 +0,0 @@
-10592750
-  -OEChem-10052120443D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    5.2158   -3.4194    0.1030 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1763   -0.4877    0.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9737    1.1011   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7710   -1.1096    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2769    3.9295   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3692    0.8486   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4662   -0.5204    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6177   -0.1045    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6916   -1.2679    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3585    1.8967   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0570   -0.2040    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2862   -1.5960    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2875   -1.6667   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8387    2.3695   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8369    2.4396    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6808   -1.3123   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8246    0.8087    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4766   -2.3227    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4778   -2.3937   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0724   -1.4078   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2162    0.7131    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0725   -2.7215    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7886    3.3778   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7870    3.4447    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8402   -0.3951    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4034    2.0164   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8344   -1.2927    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8368   -1.4191   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4905    1.9708   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4872    2.0968    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1013   -2.1115   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3703    1.6792    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9399   -2.5780    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9421   -2.7043   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5586   -2.2702   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8145    1.4996    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1952    3.7809   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1923    3.9008    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  2  0  0  0  0
-  5 23  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 23  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 24  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10592750
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-2
-7
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.19
-10 0.05
-11 0.05
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 0.19
-23 0.16
-24 0.16
-25 0.19
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 -0.62
-6 -0.2
-7 0.17
-8 0.13
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 donor
-1 5 acceptor
-3 3 4 8 cation
-5 3 4 6 7 8 rings
-6 11 16 17 20 21 25 rings
-6 5 10 14 15 23 24 rings
-6 9 12 13 18 19 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00A1A1EE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.4855
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.522
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266177228148129018
-10554248 39 18342163476617502045
-10721379 63 18340219556527423052
-11045515 52 18117561717515167900
-11963148 33 17907008835811434511
-12107183 9 18126011460343728545
-12166972 35 18272369733322424955
-12516196 113 18339078177558737946
-12553582 1 18191013526330365211
-12616971 3 18201999928973556215
-12730499 353 18195258925698276753
-12788726 201 17683807610136389954
-13009979 54 18058737900973739321
-13140716 1 18410858772234022387
-133893 2 18264227905479640576
-13533116 47 18411699924541213659
-13540713 5 18201441406888524945
-13590594 115 18192159204461320841
-13955234 65 18338518645976810745
-14739800 52 17703501211872575793
-14950920 106 18120689931628970713
-14955137 171 18270965635251160582
-15042514 8 17762336916529843490
-15439362 3 18335984284955626260
-15664445 248 18270412577024420126
-15927050 60 18054507186984566622
-17492 89 18340484586428356759
-1813 80 18268996388519484134
-18222031 100 18269558251677582250
-20369508 70 18260828172339513675
-20554085 129 17843395430818203488
-20567600 347 18050003591187712174
-20600515 1 17841720603893921164
-20771845 65 18130507440192362946
-21033648 144 17173758837709278501
-21049683 271 18261401035694353748
-21304303 172 17984988085368061664
-21344244 78 18059282193620830105
-21781055 127 16557649473080870707
-21859007 373 17825082871742489093
-22182313 1 17749932424103707613
-2255824 54 18407760343639251587
-23366157 5 18261393385840621452
-23419403 2 17970321803255615404
-23559900 14 18341604915577344347
-249999 5 18339078306317728944
-25147074 1 18200890504033955033
-283562 15 17829052014113610482
-3004659 81 18343023281429764463
-312423 11 18342469136159248233
-3411729 13 18337949107907671072
-350125 39 18410013204679370965
-4409770 3 17323509692354164516
-474 4 18116433846086831317
-5104073 3 18340778113409562395
-513532 50 17703798058779623436
-5385378 56 18339081608863061256
-5895379 119 17273439191498531281
-59755656 215 18337113466122622156
-67856867 119 18342453785656001233
-7364860 26 18342176700030423912
-77188 2 18267021666126413900
-8863177 126 18041577931043674051
-9841814 1 18260539000907827770
-9962374 69 18341606036791168487
-9981440 41 17906449179447979001
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-485
-11.88
-4.47
-1.14
-21.57
-2.57
-0.01
--5.37
--0.22
--9.76
-0.12
--1.01
-0.15
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1090.777
-
-> <PUBCHEM_SHAPE_VOLUME>
-257.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL318272.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL318272.sdf
deleted file mode 100644
index ac33a448066e39003b617c65416b9e6bcb40c9a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL318272.sdf
+++ /dev/null
@@ -1,376 +0,0 @@
-10255238
-  -OEChem-10062121583D
-
- 66 72  0     0  0  0  0  0  0999 V2000
-    5.5481   -3.1383   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2517   -0.7818    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9534    1.4547    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2067    1.6137    0.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6388   -1.1140    0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4434   -0.9793   -0.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8075   -0.0198   -0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4014    1.4837   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1576    0.6907    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4969    1.0456   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5546    0.1880   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8741   -0.6760    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9579   -1.5630    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2529   -1.1760   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2771    2.4934    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9244    2.7883    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9810    0.3884   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1750   -2.7933    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1816    1.5472    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8222   -2.4867    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4559   -1.9269   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1504    3.5844   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1083    1.5416   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4738    4.1090    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5169   -4.1626    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1245   -3.4940    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6905    4.8969   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3731    5.1526    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5729    1.4881    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3487    0.0033   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5649   -5.1589    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2650   -4.8278    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8423    1.4382   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2683    0.6159    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3129   -1.3974   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7920    0.5685    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8355   -1.3966   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0852    0.9042   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5610    0.8783    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3970    2.4688    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3619    0.8094    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2466   -0.6715    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3932   -1.2226   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1849    3.4101   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8976    0.6826   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9510    2.4454   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4497    4.3421    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5219   -4.4626   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1436   -3.2449    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3721    5.7253   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0356    6.1807    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0230   -0.4874   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8925   -0.5547   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8486   -6.2039    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0028    1.6745    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8429    0.1060    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8934   -2.0035   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0211   -1.8568   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4598   -5.6164    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2375    1.9857   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1033    1.9916    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9874    1.5050   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1340    0.9860    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2543    1.1547   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2979   -0.8773   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2094   -2.4255   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 36  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 62  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 24  2  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 31  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 54  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 37 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10255238
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-10
-7
-24
-9
-53
-19
-26
-48
-3
-42
-44
-34
-55
-30
-39
-54
-61
-38
-8
-35
-45
-63
-36
-37
-32
-29
-28
-21
-27
-50
-46
-40
-16
-57
-51
-49
-23
-31
-18
-33
-6
-25
-15
-22
-52
-14
-2
-12
-4
-41
-62
-47
-43
-17
-13
-59
-5
-56
-58
-11
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 -0.01
-11 -0.14
-12 -0.05
-13 -0.01
-14 0.09
-16 -0.15
-17 0.44
-19 0.26
-2 -0.56
-20 -0.15
-21 0.54
-22 -0.15
-23 0.06
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.57
-3 -0.57
-30 0.27
-31 -0.15
-32 -0.15
-33 0.3
-34 0.27
-35 0.27
-36 0.28
-37 0.28
-4 -0.04
-42 0.27
-43 0.37
-44 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.05
-50 0.15
-51 0.15
-54 0.15
-59 0.15
-6 -0.73
-62 0.37
-7 -0.81
-8 -0.73
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 cation
-1 8 donor
-5 4 9 10 15 16 rings
-5 5 12 13 18 20 rings
-5 6 11 14 17 21 rings
-6 15 16 22 24 27 28 rings
-6 18 20 25 26 31 32 rings
-6 2 7 34 35 36 37 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-009C7B8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.5912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.664
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18267868277379619780
-1100329 8 18410582808069565536
-11204353 107 18337390552007259667
-11227688 84 18122624950954004398
-11377469 6 17988638528602775457
-1361 2 18335980982379087129
-13692114 37 18125145289540353048
-13911987 19 18190199922828886964
-15439362 3 18267020738345796196
-15467298 65 18057589045359042575
-15483637 11 17977385258904755331
-15538507 32 18410292536382784047
-19319366 153 18270389616086719613
-20028762 73 18271806791916999694
-20775438 99 18055331777486453726
-22899556 105 17980776939424834222
-23516275 137 17487364705421891111
-23522609 53 17773337793145511153
-23569917 315 18267585698586842890
-283562 15 18052262800569576096
-3178227 256 18411135831303552153
-404807 78 17677063429229234075
-4073 2 18263926708856735747
-484989 97 18335993063594563802
-57527295 17 17751642052752453488
-5776283 40 18335708290267202878
-6004065 56 18411697673883690848
-9831232 110 18337666430804165685
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-718.93
-20.31
-7.05
-0.95
-64.55
-1.12
--0.02
-1.86
--5.39
--10.91
-1.36
-0.49
-0.07
-0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1612.807
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL318650.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL318650.sdf
deleted file mode 100644
index f9a32983d6da5192f78add0118f8ca07614e2334..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL318650.sdf
+++ /dev/null
@@ -1,505 +0,0 @@
-44328672
-  -OEChem-10062121583D
-
- 71 74  0     1  0  0  0  0  0999 V2000
-   -3.6541   -3.6912   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6199    0.5009   -1.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5065    1.2330   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9279   -1.9660    1.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9485   -1.1213    2.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3990    1.9922   -0.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3969   -1.7521   -1.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0572    1.2425    0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9914    3.0929   -1.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6701   -2.9556    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6678   -3.5168    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7667   -3.1469    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7521   -3.3613    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0925   -2.5522    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8028   -1.5171    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0856   -0.2867   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4821    0.9792    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2030   -0.5433    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0491    0.9559    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8080    3.0988    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5075    2.7715    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9384    1.4311    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6515   -2.4840   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1219   -0.4200   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1530    1.6391   -1.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3606    1.0910   -2.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3738    1.3597   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5196    4.3519   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8890    3.7406    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0474   -0.3827   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9055    5.2969    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5942    4.9981    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0504   -1.3271   -2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7556   -0.7991   -3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7617   -2.6879   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4666   -2.1598   -3.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4697   -3.1043   -3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5686   -1.8913    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9648   -3.4596    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9712   -2.9989    3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5581   -4.5792    2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9048   -4.2163    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4642   -2.6810    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6786   -3.7835    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4478   -3.9336    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4109   -3.0632    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8538   -2.7356    3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4147   -1.2655    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6456   -0.6565    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5100   -1.0158    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9959   -0.7147    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0082    1.3880    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7377    1.4534    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7175    1.9445   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8606    0.8706    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2581    1.1978   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0749   -2.1478   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6992    1.6180   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3748    1.2821   -3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0933    1.3554    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7605    4.5849   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6402    3.5206    3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6668    6.2798   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1163    5.7492    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7820    3.4420   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1833    3.3286   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0629   -1.0195   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0360   -0.0736   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5427   -3.4232   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5400   -2.4840   -3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2444   -4.1638   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3 27  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 60  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 65  1  0  0  0  0
-  9 66  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 55  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 58  1  0  0  0  0
- 26 59  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 61  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 34  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 63  1  0  0  0  0
- 32 64  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 67  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 68  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 69  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 70  1  0  0  0  0
- 37 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328672
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-20
-58
-118
-180
-23
-181
-177
-163
-139
-167
-104
-108
-191
-32
-43
-152
-101
-52
-30
-65
-133
-35
-100
-136
-68
-110
-89
-93
-53
-115
-144
-57
-37
-174
-44
-11
-141
-156
-124
-96
-41
-159
-25
-4
-116
-143
-19
-64
-176
-187
-106
-184
-2
-170
-56
-142
-147
-13
-59
-14
-42
-31
-171
-128
-49
-182
-74
-193
-151
-72
-122
-70
-38
-197
-33
-148
-10
-34
-103
-165
-66
-192
-94
-158
-27
-194
-190
-113
-123
-82
-119
-39
-126
-90
-112
-54
-83
-73
-78
-109
-75
-105
-71
-17
-189
-5
-95
-102
-15
-146
-185
-107
-24
-18
-98
-29
-157
-62
-161
-22
-132
-7
-40
-48
-164
-6
-120
-173
-79
-50
-97
-77
-16
-166
-168
-8
-51
-196
-121
-111
-117
-87
-129
-186
-36
-9
-178
-47
-69
-3
-127
-67
-76
-92
-84
-28
-85
-150
-149
-80
-86
-99
-134
-131
-179
-160
-12
-130
-81
-91
-63
-137
-138
-183
-154
-145
-135
-55
-140
-114
-175
-26
-172
-88
-155
-169
-188
-60
-21
-162
-45
-125
-195
-153
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.57
-13 0.37
-14 0.27
-15 0.11
-16 0.06
-17 -0.2
-18 0.27
-19 0.3
-2 -0.57
-20 -0.15
-22 -0.15
-23 0.62
-24 0.62
-25 0.33
-26 0.14
-27 0.57
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.14
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.87
-48 0.4
-49 0.36
-5 -0.9
-54 0.27
-55 0.15
-57 0.37
-6 0.03
-60 0.37
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.36
-66 0.36
-67 0.15
-68 0.15
-69 0.15
-7 -0.49
-70 0.15
-71 0.15
-8 -0.73
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 cation
-1 9 donor
-5 6 17 20 21 22 rings
-5 7 15 16 23 24 rings
-6 20 21 28 29 31 32 rings
-6 30 33 34 35 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02A466E000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.1792
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.37
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17323523359082168092
-12156800 1 17908139876624675654
-14068700 675 18116410657563461098
-14400156 260 18053103922854922041
-15274700 242 16231163711549678982
-161222 10 17834677097904127682
-20764821 26 17980519854791046974
-25265897 201 17338707167953539611
-3493558 16 17611994150634268901
-463206 1 18262223517277790233
-550186 7 18129079174836236978
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-713.95
-7.65
-6.95
-4.33
-0.57
-1.31
--0.33
-1.2
--0.09
--5.35
-2.21
-5.82
--2.57
--1.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1521.656
-
-> <PUBCHEM_SHAPE_VOLUME>
-396.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL319068.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL319068.sdf
deleted file mode 100644
index 117b290d1f8b65c9fa2d037b8db96fb3285bc676..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL319068.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-10389862
-  -OEChem-10062121583D
-
- 64 69  0     0  0  0  0  0  0999 V2000
-    5.2352    2.3490   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5823   -0.9873    2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4039   -1.4989    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4090    1.2843    1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6348    0.0623   -1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0715    0.1999    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8955    0.7441   -1.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4396   -0.7718    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5838   -1.3713   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7037   -0.7284   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4430    0.6226    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5922    1.2895   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6901    0.6667   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1100   -2.7508   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8302   -2.7862    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9566   -1.1929   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1185    2.6437    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8402   -1.1728    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8367    2.5967    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9214    1.1777   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6930   -3.9854   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1718   -3.9976    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9725   -0.9636    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6887    3.9230    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1727    3.7627    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0275   -5.1869   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7871   -5.1906    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0181    5.0793    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7796    4.9983    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2818   -0.6037    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3699    0.6879    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4999   -0.2635    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6409   -0.4967   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1414    1.3612   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9514    0.4997   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7636   -1.7005   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5776   -1.8008   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7177   -0.4288    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1115   -2.0464    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4981    1.0187    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5406    0.1227   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6619   -4.0086   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8007   -4.0340    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1472   -1.8778   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7005   -0.1811   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6547    4.0287   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7963    3.7095    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4867   -6.1278   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2861   -6.1359    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4740    6.0513    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2746    5.9082    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7437    0.4529   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5040    1.6758    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3700    0.8218    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3073   -1.2395    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4409    0.0831    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4446   -1.2251   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7175   -0.9590   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3856    2.2311   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9912    0.6704   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0543    1.7545   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7657   -0.1814   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0078    0.0698   -3.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0897    1.4399   -3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 30  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 22  2  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 23  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10389862
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-36
-48
-10
-32
-43
-49
-26
-39
-6
-45
-33
-58
-3
-57
-25
-29
-47
-13
-56
-12
-46
-14
-15
-28
-23
-2
-18
-41
-1
-35
-30
-17
-16
-52
-8
-4
-19
-22
-24
-50
-31
-9
-20
-21
-37
-51
-42
-7
-38
-55
-27
-44
-34
-11
-54
-53
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.14
-11 -0.05
-12 -0.01
-13 0.09
-15 -0.15
-16 0.44
-18 0.26
-19 -0.15
-2 -0.57
-20 0.54
-21 -0.15
-22 -0.15
-23 0.06
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.04
-30 0.57
-31 0.3
-33 0.27
-34 0.27
-35 0.27
-4 -0.05
-40 0.27
-41 0.37
-42 0.15
-43 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.73
-50 0.15
-51 0.15
-52 0.37
-6 -0.73
-7 -0.81
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 cation
-5 3 8 9 14 15 rings
-5 4 11 12 17 19 rings
-5 5 10 13 16 20 rings
-6 14 15 21 22 26 27 rings
-6 17 19 24 25 28 29 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-009E896600000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.1749
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.512
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17985822636990903563
-10675989 125 18337968791969284474
-10693767 8 18059581235051321542
-10930396 42 18270381868819845122
-1100329 8 18052842500636443386
-13636023 20 18201718388569873537
-13636023 51 17313105237121987098
-13911987 19 18192457292840472078
-13944108 23 18261388889353390797
-14415360 78 18266454493529590228
-14790565 3 18123502512095135712
-14931854 50 18410867537613531164
-15082195 135 18339351964949592609
-15324884 4 17899429863173244049
-15328829 1 17488765401931401531
-15439362 3 18125728034893267704
-15444296 8 17337322870093279663
-15484559 13 18413668006794161806
-15927050 60 17402076413357402558
-15950262 2 15720542999184403758
-20775438 99 17842825887593519052
-21968339 14 18335690616556121803
-22121540 332 17822275895138058405
-24771293 8 18131350813203940064
-350125 39 17691434192111802594
-376196 1 18115860970727675227
-3882209 13 17829311506693430483
-4015057 19 18336550405143623307
-4353968 344 18054239722439764950
-6086070 43 18409444821317819147
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-683.64
-14.89
-7.13
-1.81
-39.71
-0.37
--0.94
--4.06
--12.85
--9.02
-2.26
-2.72
--0.35
-1.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1523.987
-
-> <PUBCHEM_SHAPE_VOLUME>
-366
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL319556.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL319556.sdf
deleted file mode 100644
index b7e19dfc7b61f19db668edb9d42a2aba93915258..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL319556.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-23532567
-  -OEChem-10062121583D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-   -2.2630   -2.1691   -2.7019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9063   -1.1760    2.6295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4709    0.1787    2.1777 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3544   -0.4029   -0.4571 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4787   -4.0967    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8102    5.0819    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2918   -1.8205    0.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5946   -3.2032    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6047    3.1575   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5104    3.4179   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3571    3.4987    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0495    1.7462   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0887    4.8327   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9417    4.9100    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9208    0.6562    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4379   -0.6658    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3219    1.5397   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9526   -0.8549    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8224    0.2425   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5171   -2.2355    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2619    0.0751   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7839   -3.0968    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7034   -1.6595   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0384    0.0492    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8677   -0.0606   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2474   -1.8012   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5317   -1.3617    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4209   -0.1125    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2503   -0.2222   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0268   -0.2481   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6198   -1.6454   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9042   -1.2059    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4483   -1.3477   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2408    3.8570   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3377    2.6976   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9410    3.2827   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6786    3.4209    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1710    2.7850    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7772    4.9688   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2912    5.5751   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1380    5.6559    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5238    5.1020    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5879    4.4250    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9883    0.8481    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9970    2.3894   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7529   -2.5495   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4160   -2.3177    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9739   -4.1069    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2771   -0.0434   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0254   -0.1327    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7226   -0.3282   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0601   -1.7523   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5638   -0.9735    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5168   -1.2261   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 49  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 32  2  0  0  0  0
- 28 30  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 51  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23532567
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-10
-17
-12
-4
-14
-18
-7
-19
-5
-16
-9
-13
-11
-8
-3
-1
-15
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-12 -0.14
-13 0.27
-14 0.27
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.14
-2 -0.18
-20 0.44
-22 0.69
-23 0.12
-24 0.19
-25 -0.15
-26 0.18
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.19
-30 0.19
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.19
-43 0.36
-44 0.15
-45 0.15
-48 0.37
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.9
-7 -0.29
-8 -0.73
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 8 donor
-6 12 15 16 17 18 19 rings
-6 21 24 25 28 29 30 rings
-6 23 26 27 31 32 33 rings
-6 6 9 10 11 13 14 rings
-6 7 8 16 18 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0167141700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.8253
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.697
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18195805164166083971
-102385 1 17977383837486890643
-10815517 723 18343032089948947689
-10930396 42 18049973836008143176
-11646440 116 18339650039526886363
-12156800 1 17903878281324793385
-12160290 23 18265602208846151540
-12440605 4 18120660132265383211
-12553582 1 18336827597309757082
-12741549 16 17749106747011654213
-12788726 201 18336255778116747570
-13140716 1 18193560197334416250
-13540713 5 18043804287344068050
-13583140 156 14333134091604165822
-13911987 19 18115598174004760366
-13965767 371 17556334720452922403
-14028597 1 17603864464648233233
-140371 6 18335712671334363382
-14068700 675 18337104657186682068
-14294032 229 18265060123933934333
-14955137 171 18193006030562891011
-15276724 80 18341338876961223348
-15420108 30 17771648758247348849
-15439362 3 17834668680343662613
-15484559 13 16680904438158339981
-15927050 60 17980201881108089870
-16087824 20 18339643327411374429
-16752209 62 18334005095458815250
-19311894 1 18265338485101631538
-20600515 1 18197799879415411632
-20642791 105 18262788567507641896
-20775438 99 16900707288272429535
-21285901 2 18059309711502714734
-21641784 216 18187096043841665916
-23558518 356 17971753276831634787
-23559900 14 18266741479824443398
-23569943 247 18058463010394104598
-23929065 36 18269536309254072424
-244849 19 17488725780741875082
-266924 87 18337105653424006447
-283562 15 18409446959968464811
-3027735 51 18339360768894278875
-469060 322 18335154071914034625
-5080951 261 17987784225342353252
-508180 173 18193810813614489069
-513202 73 18341061700666559782
-5171179 24 18129652127304676193
-57527306 92 18201726163294570987
-6004065 56 18054212500298160727
-653340 110 18339919316537948536
-7226269 152 18335420205457370230
-9658208 31 17983301426215782148
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.5
-11.08
-5.86
-1.81
-15.95
-9.55
--0.06
--5.19
--1.3
--7.81
-0.01
--1.04
--0.44
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1413.963
-
-> <PUBCHEM_SHAPE_VOLUME>
-352.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL319894.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL319894.sdf
deleted file mode 100644
index 8e5c26fc6b15a5b4e96a8d2f0e97b2993bea710a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL319894.sdf
+++ /dev/null
@@ -1,401 +0,0 @@
-11729539
-  -OEChem-10052120443D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-   -3.2584    1.7890   -2.7847 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9104   -2.8602   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4206   -2.0537    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9080    1.2063   -0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6788    0.6068   -1.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9680    0.2662   -0.7264 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4063    2.8241    0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7213    2.2870    1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2182    1.2853    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5781    1.4269   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3569    0.3747    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5663    0.5111   -1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1939    1.5537    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9471    0.8392   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2539    0.6163    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5173    1.0371    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0523   -0.6929   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3838    0.3947   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5606    0.1153    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1129   -1.5933   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6551    3.1125    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3682   -1.1885    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2256   -0.3239    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5678   -1.6548   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6542    0.3486    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3496   -2.3227    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4360   -0.3195    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1050   -3.0871   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7837   -1.6550    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6304   -2.8432    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5659    2.3244    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0994    0.9838    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4473    1.2287   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2955    2.4774   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2180    0.5507    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0669   -0.6784    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8349    0.6986   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2264   -0.5325   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7134   -0.3892    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0775   -1.0306   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6503    1.4584   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5819   -0.0047   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5509    0.4148    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8259    4.1178    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2333   -2.1852   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3875    1.3882    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6199   -3.3627    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7734    0.2000    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1357   -2.8571   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9119   -4.1435   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4065   -2.4826   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3921   -2.1751    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7609   -3.4779    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4994   -3.4844    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8327   -2.2026    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11729539
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-93
-25
-88
-86
-13
-90
-27
-7
-9
-85
-84
-79
-92
-37
-11
-71
-26
-73
-69
-17
-5
-30
-45
-39
-89
-35
-59
-95
-38
-81
-10
-96
-100
-24
-12
-80
-75
-72
-52
-68
-101
-43
-87
-102
-15
-44
-78
-60
-65
-64
-14
-62
-50
-33
-58
-21
-57
-74
-76
-63
-99
-55
-54
-41
-49
-104
-32
-29
-1
-61
-31
-22
-23
-53
-34
-36
-8
-19
-70
-56
-42
-16
-6
-48
-4
-94
-97
-51
-103
-98
-82
-47
-3
-83
-28
-67
-77
-46
-40
-66
-18
-20
-91
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.38
-10 0.37
-11 0.3
-12 0.3
-13 0.41
-14 0.5
-16 0.31
-17 -0.15
-18 0.44
-19 -0.15
-2 -0.36
-20 0.08
-21 0.47
-22 0.08
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.28
-29 -0.15
-3 -0.36
-30 0.28
-39 0.37
-4 -0.84
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.66
-52 0.15
-6 -0.73
-7 -0.62
-8 -0.62
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-3 4 7 13 cation
-3 7 8 21 cation
-6 15 16 17 19 20 22 rings
-6 23 24 25 26 27 29 rings
-6 4 5 9 10 11 12 rings
-6 7 8 13 15 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B2FA8300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-131.7625
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.909
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10669705 251 18115315600133957715
-10883706 89 17702118975896192195
-11991303 11 13840273632492878873
-12342043 65 18260824886721226533
-12616971 3 17418083338929852429
-12717326 69 18200039585166493687
-12778500 126 13973966472613675382
-13008946 62 17686917420168525380
-13533116 47 18343305880965304793
-13673619 4 18260831475185032997
-13782708 43 18113892745717854891
-13785724 45 17559410049843299414
-14294032 229 15793401948727179213
-14556957 393 14056997192586330687
-14767858 380 14201116808514569593
-14931854 50 11891620062264738726
-15183329 4 16271928242509000265
-15352257 5 18335423486954913171
-15950262 2 13181580392479380738
-16992779 147 17843958384676637552
-20554085 129 13470408851289479181
-21049683 271 18408323281715729796
-21315759 148 18334288760816463237
-21424621 283 12607417581086118631
-21585482 310 18340209596561911822
-21623969 137 18413387631260078223
-21814621 53 18410284805679359929
-22033318 11 17273441438130112825
-2303208 19 18187078456182456197
-23081809 10 16988556953192479669
-23522609 53 17345479378308724209
-249057 25 16558170718759676621
-2748736 6 13039184793396720395
-312425 54 18410864283030166347
-3178227 256 18272645758597319354
-3459 39 14333407822949487989
-3663271 9 17988647454119296859
-3862424 121 13985529053198253073
-397830 11 18334852866258485901
-3991529 202 18057340383657717995
-404807 78 16805615780109059650
-4169191 19 9367342678255301359
-4461854 278 17632570531897520118
-46194498 28 18040992956144374956
-5470011 282 10953738946290636785
-58083652 198 18059563707748501265
-6712543 237 18341058501881307331
-86090 222 18260559891439507443
-8863177 126 18333726927058406630
-9831232 110 18187086131204800255
-999808 66 18261109656444196775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-584.59
-22.45
-3.28
-2.04
-28.89
-1.04
--0.84
-17.11
-10.69
--4.85
-0.07
-1.79
--0.31
-3.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1245.941
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL320574.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL320574.sdf
deleted file mode 100644
index acd145c871fd58b76240422cae93db2f057b4807..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL320574.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-44340972
-  -OEChem-10062121583D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -4.0847   -1.0158    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0725    1.2880   -1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1974    2.0958   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3953    0.4001    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4104   -1.8485    3.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1905   -2.7407   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2099    1.7407   -0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0638    3.8527    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7362    0.5069    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2678   -2.7393    2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8931   -0.7613   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3112    1.9435    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0542   -0.5621   -0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3933   -0.8350   -0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2412   -0.0945    0.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8787    0.3069   -1.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6156   -0.3202   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2900    0.8608   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.1119   -0.1417   -0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5014   -1.1991   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3873   -0.4970    1.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7063   -2.1228   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3229    1.0408   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3101   -2.4220   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8388   -0.8166   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0625    1.4097   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1298    0.5372   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8233    2.8467    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1391   -1.5642    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5790    3.1180    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0880   -1.5405   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6861   -3.1263   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5723    0.7125   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0415   -3.7793   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7049    3.9525    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2857   -4.4484   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9434   -4.7720   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0628    4.4197    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9963   -1.0761    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2119    5.2464    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1511    5.4742    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5010   -0.8225    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6885   -2.5071    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1009    0.6761    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9359   -0.5697   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7759    1.0947   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2519   -1.0509   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2804    0.3757    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2163   -2.4927    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1416   -1.2266    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3033    1.9284    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7493   -2.9293   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0797   -4.0714   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5079    1.5201   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7094    1.9650    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8176    0.6166   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0361   -5.2331   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6524   -5.8076   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1270    4.6078    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8237   -0.0212   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6109   -0.3645    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9030   -2.5334    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8882    6.0967    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5146    6.4867    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9795   -1.5133   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9787   -0.9387    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6188   -2.6757    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0881   -3.2470    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4700    4.7325    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7002    0.6268   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0589   -3.6566    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 35  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 29  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 32  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 35  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 52  1  0  0  0  0
- 34 37  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 40  2  0  0  0  0
- 36 37  2  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340972
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-26
-13
-21
-15
-3
-22
-14
-16
-17
-18
-9
-11
-7
-25
-27
-10
-12
-4
-24
-23
-20
-8
-5
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 -0.01
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 0.08
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-69 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 20 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 21 rings
-6 17 20 23 25 26 27 rings
-6 22 24 32 34 36 37 rings
-6 28 30 35 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-29
-
-> <PUBCHEM_CONFORMER_ID>
-02A496EC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-166.5904
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051975011194244831
-102385 1 17836642294428916039
-10653451 467 18334861627980875815
-10675989 125 16894258102935565141
-10930396 42 18126252356506070986
-1100329 8 18339923817568475646
-11456790 92 18334868182507386145
-12058002 1 17200834130859009103
-12107183 9 18269846452794495099
-12788726 201 18335987459268429842
-13140716 1 18340483495389995518
-13782708 43 17894350003504684235
-13911987 19 18337379444972841287
-14028597 1 17896028850612696874
-140371 6 18342464729253913612
-14068700 686 17983856688214212478
-14117953 113 18342742897042470654
-14394314 77 18411416228713282018
-14790565 3 18340776961778506389
-14937079 2 18412545439961152069
-14955137 171 18409452492187029011
-15131766 46 14834682978409246442
-15320467 1 18412546500458787165
-15324884 4 17896865751182502573
-15439362 3 18269267044912140497
-15815584 197 18197797522143654655
-15927050 60 17908989047066181276
-16087824 20 18340208484376410781
-16112460 7 18200325423597238041
-16728300 4 17680690550395852818
-18681886 176 18341323457680256571
-19319366 153 17967813838708163522
-19611394 137 18261404372256669730
-20642791 105 18122054317805704864
-20775438 99 17191175080423273431
-21796203 349 18193023553912979347
-22223350 30 18057594571910540779
-22311459 1 18412825772945430542
-23559900 14 18270391806635980944
-24771293 8 18059859449846400595
-24771750 20 18048049750504448276
-283562 15 18198622125177047305
-3178227 256 18410586080539207179
-335352 9 18411981386052878070
-3383291 50 18412261722821699842
-42626532 9 16734976637901960593
-469060 322 18198074589877004937
-6004065 56 18342165675039351135
-6086070 43 18265313140995041751
-9896288 288 17982168912232883568
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.16
-6.79
-1.28
-6.85
-5.4
-0.74
--7.2
-5.05
-1.2
-0.32
--1.2
--0.81
-0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1819.885
-
-> <PUBCHEM_SHAPE_VOLUME>
-420.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL320575.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL320575.sdf
deleted file mode 100644
index 038ef2687c7d8b0a476072b362a55957e1efd0ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL320575.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-44340973
-  -OEChem-10052120443D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -4.1994   -0.9837    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6612    1.0395   -2.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0138    2.0135   -1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2870    0.3804   -0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9300   -1.5826    2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1907   -2.9088    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1741    1.6209    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1113    6.2101    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9465   -3.2672    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9171    0.1685   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8765   -0.8348    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2877    1.8808    0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0587   -0.7275    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3914   -1.0317    0.7402 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2198   -0.1419   -0.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5949    0.1321   -1.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6003   -0.4106    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0075    0.7156   -1.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9873   -0.1967   -0.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.5186   -0.4292    0.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5117   -1.3135    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6943   -2.2093   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3041    0.9558    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3019   -2.5328    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8474   -0.9492    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0794    1.3058    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1419    0.4100    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8451    2.7572    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4269   -1.4087    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5534    3.0524    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0917   -1.6981    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6751   -3.2049   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5817    0.5640    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0448   -3.9055    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2797   -4.5430   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9410   -4.8901   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7281    3.8573    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0322    4.3713    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0131   -1.1345   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2402    5.1685    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1192    5.4194    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2771   -1.9869   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3201    0.2681   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1970    0.6967    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5553   -0.8036   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3079    0.8596   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0404   -1.1586   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5094    0.5023    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4229   -2.3881    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4545   -1.0377    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2436    1.8626   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7258   -2.9953   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0802   -4.2162    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9329    1.1925   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6860    1.9598   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5442    0.5167   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0288   -5.3229   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7948    3.6864    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6534   -5.9381   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0934    4.5775    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4532   -1.9260    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3510   -1.6594   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5186   -2.2134    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4852    6.4433    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0142   -1.5219    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7395   -2.1333   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4154    0.8604   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0060    0.8102   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0147    5.8596    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7736   -3.7756    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1041    1.0746   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 40  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 61  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 32  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 37  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 52  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 59  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 60  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 62  1  0  0  0  0
- 40 41  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340973
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-23
-12
-20
-13
-17
-25
-8
-21
-19
-10
-4
-28
-18
-27
-16
-14
-22
-26
-24
-15
-7
-11
-9
-5
-1
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 0.08
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-69 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 21 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 20 rings
-6 17 21 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-02A496ED00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.4515
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051410970525053419
-102385 1 17835232720448377323
-10675989 125 17038080838335633069
-10864689 126 18337942399226815853
-1100329 8 18339076115820929035
-12058002 1 17487370176640246715
-12788726 201 18263076626885132090
-13140716 1 18051122897966737032
-13617811 41 18410853223088692614
-13911987 19 18335975377230248239
-140371 6 18342461460551809480
-14040222 275 18271816726386878268
-14068700 675 17988920054849893217
-14790565 3 18339077095147682617
-14937079 2 18411415154934859497
-14955137 171 18336836380522990067
-15081414 286 18413110575772728825
-15198563 99 18268712701893670644
-15320467 1 18411129221982289097
-15324884 4 17751337682043247965
-15439362 3 18195232533193808409
-15927050 60 17835802267397485013
-15950262 2 15647893678748842580
-16087824 20 18339360739536681897
-16112460 7 18271816773441900265
-16628084 112 18195804060059497334
-19311894 1 18340761619781051375
-19319366 153 17894625938095448490
-19611394 137 18187942719403583483
-20775438 99 17694742566479745830
-21133410 127 17610043935146652181
-21792961 116 18187926127881341794
-21796203 349 18120971444764481969
-22311459 1 18412262826448589618
-22440779 20 16736673226829419122
-23559900 14 18269547394358532136
-23576562 1 18265608961220030727
-24771750 20 17974864070468757668
-283562 15 18196931067682195680
-3178227 256 18408892845543759963
-5171179 24 18050006889517321994
-5265222 85 18260554467211985910
-6700243 42 17770539471690712950
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.11
-7.19
-1.28
-5.75
-7.32
--0.36
--8.8
--3.53
-2.57
-1.45
--0.95
-0.05
-1.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1817.817
-
-> <PUBCHEM_SHAPE_VOLUME>
-421
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL321262.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL321262.sdf
deleted file mode 100644
index a5fca62c2618278e1e3c98669b69871273e6ae57..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL321262.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-44340970
-  -OEChem-10062121583D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -3.9445   -0.7426    0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9143    1.5124   -1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0226    2.3678   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2400    0.7049    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2714   -1.5285    3.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3042   -2.5794   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3321    1.9262   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1470   -5.1884   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8855    0.6430    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4011   -2.5628    2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7534   -0.5274   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1367    2.1733    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1947   -0.4095   -0.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5310   -0.6924   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0923    0.1587    0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7301    0.5502   -1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4706   -0.1033   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1335    1.1247   -1.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9647    0.1434   -0.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.2393   -0.2037    1.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6347   -0.9988   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5844   -1.8936   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1603    1.2557   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1924   -2.2124   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9767   -0.6341   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2295    1.6062   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2852    0.7178   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0090    3.0486    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0012   -1.2508    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3894    3.3395    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2161   -1.3761   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5769   -2.8852   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7294    0.8735   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1416   -3.5765   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1937   -4.2146   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8560   -4.5570   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9046    4.1440    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8562    4.6498    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1361   -0.9206    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4285    5.4466    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0689    5.6934    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6422   -0.6788    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8198   -2.3434    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9395    0.9373    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8010   -0.3342   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6203    1.3520   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1184   -0.7718   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1189    0.6763    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0922   -2.1858    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9984   -0.8971    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1292    2.1693    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6346   -2.6603   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1759   -3.8832   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3501    1.7387   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5329    2.2419    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6630    0.9154   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5715   -5.5971   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9741    3.9914    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9176    4.8527    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9661    0.1123   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7577   -0.1965    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7704   -2.2008    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1329    6.2735    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2810    6.7125    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0222   -4.7817   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1140   -1.3821   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1219   -0.7853    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7492   -2.5031    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2126   -3.0950    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8501    0.7556   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1867   -3.4754    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 35  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 37  2  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  2  0  0  0  0
- 32 35  2  0  0  0  0
- 32 52  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 53  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 66  1  0  0  0  0
- 42 67  1  0  0  0  0
- 43 68  1  0  0  0  0
- 43 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340970
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-20
-14
-23
-24
-8
-18
-26
-17
-10
-25
-19
-21
-15
-22
-13
-9
-4
-6
-11
-16
-7
-3
-12
-1
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 0.08
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-65 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 21 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 20 rings
-6 17 21 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-42
-
-> <PUBCHEM_CONFORMER_ID>
-02A496EA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.4027
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051975011130661951
-102385 1 17908418409136948855
-10675989 125 17037811449259795301
-10930396 42 18125971976782742682
-1100329 8 18339924917090529471
-11456790 92 18334869281987560305
-12058002 1 17200552651587071279
-12107183 9 18269848656186545043
-12788726 201 18335705980028238080
-13140716 1 18270119161531567822
-13782708 43 17821449075331626083
-13911987 19 18337096861905124237
-14028597 1 17823409406206672538
-140371 6 18343029882478253884
-14068700 686 18055351328061585646
-14117953 113 18342461417802252830
-14394314 77 18412260623219641416
-14790565 3 18340213994539779341
-14937079 2 18412263964984558317
-14955137 171 18409455790658706225
-15131766 46 14619072033873485754
-15320467 1 18412265017092835797
-15324884 4 17896585371380384293
-15815584 197 18197797509269133367
-16087824 20 18339927005067913493
-16728300 4 17680128695637921554
-19311894 1 18412539920574891974
-19319366 153 17967250884333115954
-19841028 212 17241601729385519050
-20642791 105 18122054313584681544
-20775438 99 17335010988308592727
-21796203 349 18192743178305582105
-22223350 30 18128806628632278634
-22311459 1 18412544285199901510
-23559900 14 18342449400684588328
-24771293 8 18131917039584054017
-24771750 20 18048049750509826948
-283562 15 18126563423000789649
-3178227 256 18338248111030752739
-335352 9 18411699906849622470
-3383291 50 18412261718378942066
-42626532 9 16662638668341089921
-469060 322 18197793110595030817
-5104073 3 18199185268905319826
-6004065 56 18342166774540182517
-6086070 43 18265031665954930087
-9896288 288 17977379431187802370
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.16
-7.02
-1.28
-10.63
-4.8
-0.79
--6.5
-5.15
--0.38
-0.07
--1.15
--0.69
--0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1817.753
-
-> <PUBCHEM_SHAPE_VOLUME>
-421
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL322066.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL322066.sdf
deleted file mode 100644
index 411ecd2741beb4dc0fa78798f82fe4d391c738ca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL322066.sdf
+++ /dev/null
@@ -1,338 +0,0 @@
-9888491
-  -OEChem-10062121583D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    6.1794    1.0484   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1906    2.4418    1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6116    3.0686   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0679    0.8564   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3739    2.5347   -0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0672   -1.2046    0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5740   -1.9718    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9066   -2.2214    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5819   -4.1567    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9645    2.2066    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4115    0.2620   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0413    3.1175   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4356    1.2422   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9664   -0.0049   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7741    0.3923   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6703   -0.4521   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7636   -1.6723   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9735   -1.9987    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6349   -2.5703    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8143   -3.9365    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3377   -0.8834    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6242   -2.8125    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5464    0.1340    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5584   -0.5687   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9859    0.7575   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9737    1.4604    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1936    1.7721   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3417   -4.6877    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3326    1.0514   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2323    3.0442    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7883    3.7515    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0732    2.1493    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9860    2.6559    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4336   -0.6516   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6815   -0.0129    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0151    4.0844    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8336    3.3117   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4405    0.8224   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2695    1.3791   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0634    3.1640   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6992    1.3372   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7557   -0.1368   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1279   -2.9190    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7790   -4.4274    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6499   -2.9078    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6129   -0.0736    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1799   -1.3551   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3017   -5.7705    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2013    1.3073   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2321    1.7985    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4918    0.0599    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5087    2.2997   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6984    3.8152    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7276    3.5143   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6307    4.4402    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8981    4.3423    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0173    3.0654    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 18  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 41  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 28  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9888491
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-22
-18
-6
-14
-27
-11
-24
-17
-8
-15
-13
-5
-25
-21
-12
-16
-26
-20
-10
-19
-9
-7
-4
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.36
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.41
-15 -0.15
-16 -0.15
-18 0.16
-19 0.31
-2 -0.36
-20 -0.15
-21 0.1
-22 0.72
-23 -0.15
-24 -0.15
-25 0.08
-26 0.08
-27 0.08
-28 0.16
-29 0.28
-3 -0.36
-30 0.28
-31 0.28
-4 -0.84
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-46 0.15
-47 0.15
-48 0.15
-5 -0.9
-6 -0.62
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 7 acceptor
-1 8 donor
-3 4 6 14 cation
-4 7 8 9 22 cation
-6 21 23 24 25 26 27 rings
-6 4 5 10 11 12 13 rings
-6 6 14 15 16 17 18 rings
-6 7 9 19 20 22 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0096E2EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-137.0723
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409449168184256371
-10165383 225 18334014995347837974
-10411042 1 17545600050376053234
-10483366 6 18339371752027832414
-10675989 125 18341613672440998992
-10864689 126 18411426103080173580
-11136131 41 18117273653911302970
-11273773 38 18335144219333092404
-1200032 147 18186806855187840226
-12107183 9 18263345006960380914
-12677640 9 18196093463914425671
-12838862 33 18339626902643628928
-12925494 130 18408886239857613217
-13248334 5 18120373146894065154
-13402501 40 18410013264555250868
-1361 2 18409446990487507737
-13878862 14 18046043992471488013
-13944108 23 18266743467703685740
-14117953 113 18340204073423567510
-14142895 15 18411132517018504805
-14223995 32 18340481266502448744
-14415360 78 18265036097786394396
-14790565 3 18410296925522797373
-14931854 50 18130516257749866436
-15082195 135 18268403803925022423
-15183329 4 18342458119283933985
-15320467 1 18410573942661591121
-15322687 12 18412823590363462098
-15351339 4 18270680861771176824
-15400415 2 18338795727456042297
-15890870 6 18409168809338678380
-15927050 60 18341046402315057999
-15979999 66 17623577445114282726
-16067689 134 17911254814536331257
-16087824 20 18410013205017039612
-16992727 255 18261968448493764452
-19053607 189 18338504249763769729
-20691028 202 18336265764269652060
-20715895 44 18411979170150336002
-21033648 29 18339355391753493112
-21585483 110 18409730634459379141
-22122407 14 18269563745694680217
-23569914 152 17985856782308475124
-23845131 108 18261111876842679371
-24204213 92 17557718971655483206
-2747138 104 17898585429959639403
-2838139 119 18341330088840931070
-3411729 13 18262518087615521595
-34797466 226 17987521416974214391
-4058900 60 18334867090678285787
-44555599 121 17840306624094777425
-508706 21 18051408775859951690
-5109719 28 18410583851519849931
-5252454 2 18187917422135464438
-5776283 40 18340491157443437880
-6371380 46 18341610451621701960
-9849439 229 18340471365842916498
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.47
-17.85
-5.64
-0.83
-13.7
-3.56
--0.01
--20.15
--3.03
--1.5
-1.09
--0.4
--0.27
-0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1269.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL322711.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL322711.sdf
deleted file mode 100644
index 1ee5ad0df6a4ee36d6e02cf9f5de96bae879093f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL322711.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-44340930
-  -OEChem-10052118243D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-    4.0722   -0.9389    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5558   -1.2411   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3072    0.7975   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1824   -1.3494   -1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9526    0.4819    2.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7895   -2.9919    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4230   -2.6931    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2588    1.8669    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6624    6.7492   -0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8734    0.7096    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4631   -2.4202   -2.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7215   -0.8286    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2214    1.9051    0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2209   -0.4813    0.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5662   -0.7308    0.7184 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0849   -0.1776    0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.4956    0.0172   -1.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4572   -0.3537    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8783    0.6740   -1.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.9092   -0.0986   -0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6866   -1.2097    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3937   -0.3785    0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4937   -2.1929    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2054    1.0219    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0882   -2.4592    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0128   -0.7921    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1691    1.4271    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2630    0.5762    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8862    2.8661    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4582    0.8439    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4435   -3.2259    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5246    3.1039    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2841   -1.4889    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7004    0.7881    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3046   -3.8150    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0032   -4.5450    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6507   -4.8372    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7344    3.9998    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0479    4.4007   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1659   -0.8756   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2022    5.2884    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1679    5.4837   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6651   -0.5941   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8873   -2.2821   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0465    0.7107    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7750    0.6302   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7885    1.6919   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8588    0.4481   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0122   -1.1618    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8638    1.6815    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4934    1.1811    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1850    1.8419   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3519   -4.0831    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6437   -1.5552   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1841    1.2177   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8722   -1.7985   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7178   -5.3648    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279   -5.8713    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8103    3.8876    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1202    4.5514   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9807    0.0640    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7594   -0.1275   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0127    1.2690    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8766    6.1415    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2621   -3.8417    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1635   -1.3166    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1388   -0.6377   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8210   -2.4663   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3076   -3.0555   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6315    6.7047   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8347    0.8485    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2733   -3.3247   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 34  2  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 39  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 53  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340930
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-15
-17
-11
-3
-18
-9
-12
-2
-16
-6
-10
-14
-13
-4
-7
-8
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 0.08
-32 -0.15
-33 0.54
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 -0.15
-42 0.08
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.53
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 32 rings
-5 14 26 28 33 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 31 35 36 37 rings
-6 29 32 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-148
-
-> <PUBCHEM_CONFORMER_ID>
-02A496C200000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-175.5789
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.63
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 17832987143973557051
-10675989 125 18335143132711192820
-10930396 42 18196905943009894256
-1100329 8 18265900352669799530
-11513181 2 18125168129939615494
-11621639 179 17970610915607857981
-12058002 1 17413353265640014363
-12788726 201 18188217515795371072
-1361 2 18338513148423816673
-13617811 41 18408885139718348176
-13782708 43 17632300042919163622
-13911987 19 18189352288719284950
-140371 6 18408328774229295409
-14068700 675 18202282520241071297
-14068700 686 18270113509840130504
-14394314 77 18339367366639402425
-14400156 260 18190180080001066249
-14725015 67 18412820279640366432
-14790565 3 18336842956297365344
-15131766 46 16083074033715372302
-15200665 1 17689438187802612921
-15320467 1 18409735053563969528
-15439362 3 18050568744581604461
-15664458 139 18338219510902025565
-15927050 60 17474682018566324836
-18681886 176 18340198704503477331
-19319366 153 18113899355562871091
-20028762 73 18272368706556455991
-21133410 171 17250564900662047795
-22311459 1 18409732881117522443
-23558518 356 17756434759417824386
-23559900 14 18266175214066729017
-24771293 8 18201152260362233176
-24771750 20 17899712438015068765
-3178227 256 18337124461718727331
-3380486 145 18192446186140051617
-3534868 343 18262244296182303622
-4353968 344 18268713797574437854
-469060 322 18338812121303669640
-6004065 56 18337946913327069219
-653340 110 18266737979057228624
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.58
-7.25
-1.45
-14.58
-8.95
-0.49
--6.84
-4.12
--0.23
--0.39
--1.87
--0.32
--1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1855.544
-
-> <PUBCHEM_SHAPE_VOLUME>
-427.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL322712.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL322712.sdf
deleted file mode 100644
index 64b31b6211ea00317c294dc8c57e5250c02f54cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL322712.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-44340931
-  -OEChem-10062121583D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -3.9986   -0.8668    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9076    1.3603   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9939    2.2707   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2544    0.6666    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3473   -1.6176    3.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9937   -2.7462   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2202   -2.8449   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3250    1.6421   -0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3788    6.2334    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8616    0.2774    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3038   -2.8928    2.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8019   -0.7093   -0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1405    1.9809    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1475   -0.6900   -0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4770   -1.0037   -0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1225    0.0117    0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7489    0.4198   -1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5122   -0.3065   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1369    1.0308   -1.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9940    0.0717   -0.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5782   -1.2201   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2791   -0.2942    1.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.6556   -2.0780   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1794    1.0472   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2690   -2.4198   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9260   -0.8777   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2160    1.3746   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2569    0.4688   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0193    2.8205    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0686   -1.3210    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6644   -3.0528   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3740    3.1344    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1531   -1.6403   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7036    0.6006   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0422   -3.7892   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3034   -4.3884   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9714   -4.7530   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9330    3.9008    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8191    4.4523    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0767   -1.2453    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4786    5.2110    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1232    5.4805    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5881   -1.0383    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7277   -2.6604    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9519    0.7826    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8423   -0.4609   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6168    1.2708   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1727   -0.8383   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1360    0.5823    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1961   -2.2532    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0535   -0.9354    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1319    1.9972    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0713   -4.1132   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3373    1.5989   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5090    2.1318    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6710    0.8886   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0651   -5.1642   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7107   -5.7987   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9973    3.7152   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8771    4.6727    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9302   -0.2089   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7150   -0.5124    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8664   -2.2731    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2166    6.5034    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5156   -3.5649   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0434   -1.7525   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0652   -1.1557    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6539   -2.7951    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1026   -3.4211    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2749    5.8719    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8286    0.3677   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0684   -3.8000    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 34  2  0  0  0  0
-  9 41  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 36  2  0  0  0  0
- 32 39  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 53  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340931
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-20
-15
-13
-17
-19
-9
-18
-12
-4
-7
-14
-16
-11
-1
-10
-2
-21
-8
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 0.08
-32 -0.15
-33 0.54
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 0.08
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.53
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 32 rings
-5 14 26 28 33 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 31 35 36 37 rings
-6 29 32 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-158
-
-> <PUBCHEM_CONFORMER_ID>
-02A496C300000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-175.8221
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.62
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18124032600968814975
-102385 1 17908418400457525391
-10675989 125 16966035325893093733
-10930396 42 18125970868644510410
-1100329 8 18339924917080018951
-11136131 41 17833253591535192272
-11456790 92 18337119982331627449
-12107183 9 18341905137896443611
-12788726 201 18263648377363640658
-13008946 113 18044376256708420060
-13140716 1 18197218259244455382
-13540713 5 17842280556065723575
-13560911 43 18410859906285068235
-13782708 43 17821449071052612955
-14028597 1 17823409401917174866
-140371 6 18343029882367464532
-14068700 686 17983855575902078870
-14117953 113 18341898454711053302
-14394314 77 18411134740899187754
-14790565 3 18340495465237256013
-14937079 2 18412263960626229077
-14955137 171 18409171012825667305
-15320467 1 18412265021366808013
-15324884 4 17896302783933245565
-15439362 3 18268704086294957645
-15927050 60 17908991250373867596
-16087824 20 18339926996504248725
-16112460 7 18271821162724214953
-16728300 4 17608071097320941514
-19841028 212 17241320250108715754
-21796203 349 18120686679405082971
-22223350 30 18129089203078600930
-22311459 1 18412826871708062966
-23559900 14 18269548493796572944
-24771293 8 18131635560312447515
-24771750 20 18048611596624894236
-283562 15 18126281948008111820
-3178227 256 18338248106735967323
-335352 9 18411699902264777670
-469060 322 18198357164302046369
-6004065 56 18341885295289785495
-6086070 43 18265031657375629527
-653340 110 18052815841552994666
-9896288 288 17832981655760006594
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-15.07
-7.26
-1.26
-8.57
-8.19
-0.75
--7.88
-4.98
-2.56
-0.39
--1.15
--0.75
--0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1856.088
-
-> <PUBCHEM_SHAPE_VOLUME>
-427
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL323336.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL323336.sdf
deleted file mode 100644
index e4ab2a15f8beae64348584f9d328f331f2878f0a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL323336.sdf
+++ /dev/null
@@ -1,343 +0,0 @@
-10457505
-  -OEChem-10062121583D
-
- 52 55  0     0  0  0  0  0  0999 V2000
-    9.7401    1.2482   -0.4446 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.5806   -1.2164    1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1529    2.8824    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6495    1.8686   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9492   -1.0512    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7060   -0.3391    0.7644 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3909   -2.8195   -0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8179   -0.1696   -0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7490   -2.4445   -0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2765   -1.6857    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0745   -0.5180   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8203   -0.7756    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0013    0.3771   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2319   -1.5037   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0867   -0.6117    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3408   -0.6244   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5968   -1.1502   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1939    0.7304    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6888   -0.2857   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3021    1.5717    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6380   -3.2085   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5508    1.0628   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1956    0.1596   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7919    0.4952   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9463    0.1468    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1478    0.8202   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3022    0.4720    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8684    3.7959   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9030    0.8087   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3859    1.9642    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1571   -2.6406    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9971   -1.8974    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3884   -1.3540   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6546    0.0654   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3816    0.1243    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3740   -1.2978    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6666    0.7496   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5388    1.2592    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2273    1.1464    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3403   -0.0927   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6744   -0.6664   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7671   -4.2500   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2143    0.5080   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5297   -0.0726    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6007    1.0802   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8756    0.4655    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9198    3.5396   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7841    4.7990   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6776    3.7958   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7801    0.9844    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2257    2.6458    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7568    2.3662    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 20  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 40  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 42  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10457505
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-4
-31
-33
-20
-32
-5
-30
-11
-16
-36
-10
-9
-34
-6
-41
-24
-21
-12
-29
-37
-35
-18
-19
-7
-26
-39
-23
-8
-27
-3
-40
-22
-38
-28
-25
-17
-2
-13
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.11
-10 0.37
-11 0.37
-12 0.3
-13 0.3
-14 0.41
-15 0.69
-17 0.31
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.08
-21 0.47
-22 0.08
-23 0.12
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.28
-29 0.11
-3 -0.36
-30 0.28
-39 0.15
-4 -0.36
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.84
-6 -0.66
-7 -0.62
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 8 donor
-3 5 7 14 cation
-3 7 9 21 cation
-6 16 17 18 19 20 22 rings
-6 23 24 25 26 27 29 rings
-6 5 6 10 11 12 13 rings
-6 7 9 14 16 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009F91A100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.1478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.984
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13045946828715170678
-10087517 78 18333730212851073180
-10165383 225 18131355177349310601
-10411042 1 17980757466370011799
-10454371 7 18342742918559985264
-106641 1 17095530595658671665
-10670039 82 18411131450801140973
-10906281 52 17749399178487113026
-11315181 36 18187079598496180807
-11646440 116 15213017159640991710
-11991303 11 16630238229591722500
-12082328 90 18413106195523629422
-12236239 1 18113614586203026827
-13690498 29 18058724857105878839
-13726171 33 18122347883337342393
-13885169 127 18413108377519652062
-14294032 229 18186795839035076252
-14856354 85 18339360876474579799
-150020 25 17704076209968578796
-15183329 4 17703513212158328066
-15419008 47 17561361803205165720
-15419008 91 17631998850227385528
-15604295 49 18200025283500540416
-1577012 14 18186796985637862938
-15876981 60 18335703905195174213
-16989713 51 17559668636771141119
-16992828 155 17823126835734668965
-17913733 40 14851601064345248832
-20505436 4 18261388915397481939
-20567600 75 17489874842948643198
-20771845 165 18200321996202877487
-21033648 29 17274523408515488786
-21095123 145 12901550152724948466
-21424621 283 18187082841349093650
-21756936 100 18041001756537353131
-21792961 116 17346605166740997990
-22224240 67 15936131859019504857
-23081809 10 18114174255597980346
-23522609 53 18040729052153068140
-23559900 14 17917704742579426475
-23576562 1 16701156720861995969
-24771293 8 18115584998073932756
-335352 9 18342168978370341965
-3610482 184 18187375341106387542
-4073 2 18260552234082537418
-4098825 35 18411700942527993454
-44249763 50 18129928066532051104
-44555599 121 18040722511028769820
-445580 204 18333732420896389904
-445580 37 18412267246528833436
-44802255 64 18060137652237880743
-44880568 143 18059856216168998392
-4516262 110 18040989605974554655
-5265222 85 18058166318373812758
-57527295 17 16056321610136092335
-5758199 1 17822008718687379938
-5911458 16 18113343003084755220
-59567204 34 18411981355978096069
-6201320 215 18341324484621149744
-636775 72 18335420210338458476
-68570916 9 9439394749445191858
-7808743 9 18339919330044959169
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-580.82
-25.25
-2.93
-1.3
-43.77
-0.75
-0.24
-14.72
--3.65
--7.51
--0.42
-1.21
--0.27
--2.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1239.309
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL323394.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL323394.sdf
deleted file mode 100644
index 101a1282840e9adb44e9460d65549706e6cc0104..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL323394.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-44340908
-  -OEChem-10062121583D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0283    0.7231   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9100   -1.4693    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9819   -2.4195    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2637   -0.8495   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3845    1.4390   -3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1399    2.8574    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3480   -1.6064    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4082    5.2074    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5087   -6.2466   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8530   -0.1636    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2268    2.9511   -2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8307    0.6021    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1073   -2.0741   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1166    0.7230    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4383    1.0682    0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1411   -0.1383   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7633   -0.5453    1.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5322    0.2294    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1426   -1.1768    1.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.0118   -0.2354    0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5365    1.1693    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3004    0.1309   -1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7162    1.9751    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1683   -1.1172    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3382    2.3497    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8917    0.8584    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2342   -1.4119    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2536   -0.4811    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0711   -2.8633   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1031    1.1409   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3144   -3.2102   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1006    1.6504    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7472    2.9267    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7028   -0.5788    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0588    3.7273    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4172    4.2716    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0942    4.6679    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0094   -3.9227   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7287   -4.5392   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0345    1.3131   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5856   -5.2444   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2370   -5.5458   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5501    1.1417   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6540    2.7159   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9568   -0.9154   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8697    0.3403    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6203   -1.4163    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2022    0.6771    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1447   -0.7482   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2317    2.0755   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0853    0.7455   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0994   -2.1085   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7951    2.6598    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9624    4.0756    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3369   -1.7069    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4973   -2.2801   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6783   -1.0705    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8513    5.7194    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0690   -3.7120    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7811   -4.7848   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9088    0.2876    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6911    0.5662   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9098    2.0873   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0789   -6.5774   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2663    4.7653    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9877    1.8716    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0260    1.2620   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5776    2.8247   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0101    3.4906   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3960   -5.8640   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8217   -0.2313    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9711    3.8506   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340908
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-18
-16
-10
-15
-9
-6
-13
-20
-21
-4
-17
-19
-3
-12
-14
-8
-11
-7
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 0.08
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 0.08
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-201
-
-> <PUBCHEM_CONFORMER_ID>
-02A496AC00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.4741
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.619
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051695443135176955
-10190108 129 18269016240275064705
-102385 1 17980204084468855169
-10290309 65 18409449197731348243
-1100329 8 18123752225250342697
-11062273 19 18123185693838210502
-11135926 11 18410854344043430317
-11136131 41 18263074440810926426
-11227688 84 18342443851829799575
-11991303 11 18189335847949018230
-12058002 1 17533247234794662977
-12440605 4 18127138459561810665
-12788726 201 18411415107589875920
-13140716 1 18339358694578393778
-13911987 19 18409724097466232253
-140371 6 18334021566816832841
-14068700 686 18340487763980611864
-14790565 3 18411427193965190160
-15082195 135 18122049914867614652
-15320467 1 18412261739980047923
-15439362 3 17761776161574450424
-15705408 1 17906737999536418470
-15890870 6 18409166653333739150
-19311894 1 18125155189461432746
-19611394 137 17827090802812383155
-20775438 99 17255068456832863061
-21133410 127 17826522059555059292
-21133410 171 17253094868686496775
-21796203 349 17758152510587647475
-22311459 1 18340488954546681824
-23559900 14 17764299548879879290
-283562 15 18271530814250612361
-3383291 50 18413106191349702002
-3388396 114 18270384007091780253
-3882209 13 17399200103270947091
-4394409 98 18334576879865007884
-5265222 85 18191872433752575668
-563151 97 18339921506844896108
-6004065 56 18268137825369208739
-6669772 16 18343025488896054638
-6700243 42 17407724982678247348
-9961470 85 17840015583303012160
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-15
-7.63
-1.27
-8.01
-6.88
-0.77
--7.64
-5.01
-1.82
-0.2
--1.19
--0.71
--0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.404
-
-> <PUBCHEM_SHAPE_VOLUME>
-428.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL323601.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL323601.sdf
deleted file mode 100644
index 6dd7ff0eb0a6893824301743ecc2db3ae8e5b064..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL323601.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-44340904
-  -OEChem-10062121583D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0619   -0.8502    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0173    1.3595   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1271    2.2454   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3508    0.5960    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3974   -1.5970    3.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1842   -2.7319   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2252    1.7764   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6381   -6.0056   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2180    6.3495    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7745    0.4883    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2804   -2.6775    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8677   -0.6559   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2430    2.0467    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0806   -0.5622   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4162   -0.8512   -0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2049    0.0373    0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.8379    0.4100   -1.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5837   -0.2363   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2401    0.9920   -1.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.0765    0.0262   -0.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5190   -1.1378   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3558   -0.3030    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7026   -2.0249   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2694    1.1236   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3116   -2.3500   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8621   -0.7780   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1214    1.4689   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1745    0.5747   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9051    2.9144    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1231   -1.3352    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4923    3.2114    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0993   -1.5264   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6979   -3.0139   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6192    0.7248   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0184   -3.7177   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3187   -4.3472   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9820   -4.6957   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8040    4.0078    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9552    4.5258    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0205   -1.0614    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3319    5.3142    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0269    5.5672    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5274   -0.8255    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6999   -2.4759    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0517    0.8265    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9097   -0.4840   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7234    1.2061   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2315   -0.8974   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2343    0.5864    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2156   -2.2785    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1199   -0.9741    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2355    2.0441   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7577   -2.7990   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0563   -4.0147   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4502    1.5741   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6401    2.1307    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7709    0.7947   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0867   -5.1170   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8707    3.8353   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0160    4.7333    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8537   -0.0548   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6442   -0.3251    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9000   -2.2600    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3805    6.5874    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9970   -1.5407   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0066   -0.9187    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6289   -2.6303    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0905   -3.2391    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3286   -6.0714   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1188    5.9986    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7394    0.5973   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0631   -3.5853    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 37  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 65  1  0  0  0  0
- 43 66  1  0  0  0  0
- 44 67  1  0  0  0  0
- 44 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340904
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-25
-19
-14
-9
-21
-7
-16
-20
-8
-17
-10
-18
-11
-13
-15
-23
-24
-4
-12
-22
-6
-1
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 0.08
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-69 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-114
-
-> <PUBCHEM_CONFORMER_ID>
-02A496A800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.4719
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.619
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051976119174364455
-102385 1 17908136934091796335
-10930396 42 18125970877181619554
-1100329 8 18339924921364423743
-11456790 92 18261685788084922777
-12058002 1 17272047304219353431
-12788726 201 18335423401208087050
-13140716 1 18053383489800120340
-13782708 43 17749391485673132923
-13911987 19 18337099073760560159
-14028597 1 17823409401864258450
-140371 6 18343029890983811868
-14068700 686 17983011155198361822
-14117953 113 18341898467759414062
-14394314 77 18411133645682390826
-14790565 3 18340213998871565973
-14937079 2 18411982489944498693
-14955137 171 18408889537896500881
-15131766 46 14834401499142810762
-15320467 1 18411983554895493021
-15324884 4 17896302788275711629
-15439362 3 18268423719456739109
-15815584 197 18197797513548419327
-15927050 60 17908428296130799213
-16087824 20 18339645525812014349
-16728300 4 17607788531422518226
-19319366 153 17894911819703212922
-19841028 212 17241320254377224850
-20775438 99 17262671923583802591
-21796203 349 18193023545180691409
-22223350 30 18128807732460115650
-22311459 1 18412261715048747870
-23559900 14 18269265923682453012
-24771293 8 18131635564617873387
-24771750 20 18048330121637692540
-283562 15 18198622125108521016
-3178227 256 18338248111036235379
-3383291 50 18412261722821673858
-42626532 9 16662357189111564489
-469060 322 18198075693678344793
-6004065 56 18341603824634389879
-6086070 43 18264469811281511735
-9896288 288 17905038154575927842
-9961470 85 18128527361274331649
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.82
-7.77
-1.27
-7.32
-6.03
-0.79
--6.25
-5.2
-1.99
--0.05
--1.19
--0.77
--0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.281
-
-> <PUBCHEM_SHAPE_VOLUME>
-429
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL324153.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL324153.sdf
deleted file mode 100644
index 3e17ec228b51ba156644e4b1b8de45bcefa6229f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL324153.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-5329453
-  -OEChem-10062121583D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-   -9.9350    1.1764   -0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1479   -1.5250   -0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3766    0.0232    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0847    1.3957    0.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6664   -0.9084   -0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6735    2.6040    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9652   -1.0469   -0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5873   -0.4990    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7196    0.6252   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3803   -1.0330    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6167    0.6175    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7687    1.7156   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0913   -0.4693   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8238   -1.1858   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1373   -0.4985   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2836   -0.1352   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0337    0.3855    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2646    0.9890    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7219    1.1176    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4051    0.0768   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9130   -2.1084    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0572    0.4216   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5652   -1.7635    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3890   -1.1358   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5166    0.2999    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9804    2.3450    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6465    0.9544   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6151   -1.0302    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8344    0.2439   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8492   -1.6520    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3463   -0.8962    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0177   -1.3133    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1069   -0.1374   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8631    1.1142   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7497   -1.8469   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1510   -1.4913    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5413    0.2165    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2589    1.4102    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3820    2.5460   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0698    2.1239   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7304    0.3191    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2331   -0.0612   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0664    1.9710    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0821    0.8103   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2435   -3.0929    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7559    1.4069   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1211   -2.4963    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0780   -2.1746   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6666    3.1675    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6221    1.9880   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7919   -1.5923    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7414    0.7096   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9789   -2.6841    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 26  2  0  0  0  0
-  7 29  2  0  0  0  0
-  7 30  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 18  2  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 44  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5329453
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-14
-7
-15
-8
-21
-10
-16
-6
-2
-18
-12
-3
-19
-13
-17
-20
-4
-9
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.27
-11 0.28
-12 0.28
-13 0.28
-14 0.08
-15 0.03
-16 -0.01
-17 -0.03
-18 -0.05
-19 -0.18
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.38
-25 0.05
-26 0.14
-27 -0.15
-28 -0.15
-29 0.16
-3 -0.81
-30 0.16
-4 0.6
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.06
-49 0.15
-5 -0.58
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.71
-7 -0.62
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-5 4 6 17 18 26 rings
-6 1 3 8 9 11 12 rings
-6 14 15 20 21 22 23 rings
-6 4 5 16 17 19 24 rings
-6 7 25 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0051522D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.2701
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.953
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113335311320015089
-10049733 71 17844536496529219630
-10076449 9 12324242763403978495
-10209105 3 18270684139775949686
-10533779 47 18335711507319579603
-10580692 12 18341895173213314939
-106641 1 12901545758493343526
-10674148 151 18187642526927221880
-10883706 142 18131635600101510639
-11135609 127 12103547716020260594
-11408170 108 16773242782860865870
-11410812 94 14620525489097232187
-12013929 2 18261110751829317923
-12013929 94 10737293442085170905
-12082328 90 9295300421993746979
-12089408 11 18342736346837626687
-12202916 173 11312058763710297989
-14117953 113 17918279757618182844
-14150023 24 17489587853382111767
-14251764 46 17632859719859156415
-14428016 86 18342459236491648307
-14444916 359 17385439925591874315
-14918687 75 13407086929212123713
-15131766 46 15551884573152892504
-15289351 153 18341888559623504273
-15347591 1 18120658190966278418
-15510794 2 18334298673917558387
-16087824 20 18412263939841943404
-18335252 98 8646773300306027225
-20105231 36 16877941641808956274
-21095123 145 15213019354369201407
-21130935 74 18270114763944622914
-21267235 1 18408604769175674764
-21585482 111 18263360292870962365
-21792934 111 18202557394549211576
-232437 2 18410575102771694235
-23389318 12 8430315736459856731
-23559900 14 18263637537082313712
-249057 3 18131350834087698366
-28498 318 18342457037120389174
-3004659 81 18186516610969163458
-335352 9 18412261761829119134
-3552219 110 14345796028548935727
-3633792 109 17846223245363874062
-4073 2 17970065750522944154
-437795 83 18270954637117113973
-439807 62 18260829290069961410
-45270241 37 18041005064358100718
-45377200 153 14707219820278380217
-54039377 194 8430305837314802041
-59682541 35 8286198340612548870
-6201320 215 16558198082017048857
-6698420 124 18411138069472488139
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-580.74
-34.77
-1.99
-0.84
-38.13
-0.37
--0.04
-6.73
--3.46
--1.14
--0.15
-1.08
-0.06
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1275.038
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL324765.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL324765.sdf
deleted file mode 100644
index 0417e439ddb7af51cd42d16c1ad8b5165ea398c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL324765.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-44340907
-  -OEChem-10062121583D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0084   -0.9046    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5085    1.1681   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8789    2.0893   -1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1211    0.4129   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7273   -1.5520    2.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4173   -2.6892    0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3121    1.8569    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9436   -5.4170   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2825    4.7651    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1936   -2.9559    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0819    0.4961   -2.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6887   -0.7082    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1516    2.0170    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2425   -0.4934    0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5823   -0.7649    0.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0448   -0.0397   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4251    0.2389   -1.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4210   -0.2610    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8482    0.7965   -1.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.8108   -0.1398   -0.9297 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.7077   -1.1434    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3378   -0.3749    0.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4804   -2.0789   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1508    1.1103    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0824   -2.3768    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0360   -0.7550    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2257    1.4851    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3047    0.6090    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9637    2.9316    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2275   -1.3770    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4399    3.2013    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2941   -1.4810    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4419   -3.0918   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7412    0.7890    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2903   -3.7428    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0212   -4.4221   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6766   -4.7448   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8257    4.0473    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9436    4.5110    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2082   -0.8423   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3129    5.3490    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0508    5.5751    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4929   -1.6639   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4808    0.5712   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0377    0.7938    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3679   -0.6914   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1514    0.9431   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8458   -1.0983   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3460    0.5520    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2050   -2.3523    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2618   -1.0259    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1066    1.9830   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4937   -2.8870   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3311   -4.0345    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7830    1.3231   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5503    2.0346   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3808    0.5518   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3627   -5.7858   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8971    3.9111    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6652   -1.6611    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5604   -1.3785   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3040   -2.1973    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9919    6.1915    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4158    6.5996    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8294   -5.0220   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2172   -1.1855    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9602   -1.7915   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5618    1.1414   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1517    1.1258   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4227    5.7272    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0331   -3.4438    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2466    1.4089   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 60  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 61  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 63  1  0  0  0  0
- 42 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340907
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-16
-13
-21
-17
-12
-26
-4
-7
-20
-18
-10
-22
-14
-9
-11
-23
-15
-24
-25
-8
-5
-1
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 0.08
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 0.27
-41 -0.15
-42 -0.15
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-270
-
-> <PUBCHEM_CONFORMER_ID>
-02A496AB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.4292
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.62
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051410974719689987
-10190108 129 18268717121588876945
-102385 1 17835233828539253747
-10675989 125 17182477518525870741
-10864689 126 18337942407769336077
-1100329 8 18339075016293425027
-12058002 1 17487370180903474555
-12633046 712 18193267714071488670
-12788726 201 18263076639812095602
-13140716 1 18051681441436842920
-13911987 19 18335973178233275519
-140371 6 18342179981353964984
-14040222 275 18271817838788884060
-14790565 3 18339077086325678457
-14955137 171 18336554918351904131
-15198563 99 18268431235506985532
-15320467 1 18411129230461395489
-15324884 4 17679558273000340613
-15439362 3 18195514016781617681
-15950262 2 15648171859475224116
-16087824 20 18339360748105608457
-16628084 112 18195522589446254278
-19311894 1 18340480157631109963
-19319366 153 17894623734766604706
-19611394 137 18187942727988171875
-20775438 99 17550907762416624964
-21792961 116 18188207607242567130
-21792965 169 18263382326052502582
-21796203 349 18120125937592255675
-22311459 1 18411415073784129002
-22440779 20 16664333067056578690
-23559900 14 18270390724161700472
-23576562 1 18115868684272407879
-24771750 20 17974864074864003708
-283562 15 18197494021899091688
-3178227 256 18408892845517282259
-5171179 24 18050568744238200098
-5265222 85 18260834851388199230
-6700243 42 17842315607921269390
-9961470 85 18127115605904016145
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-15.03
-7.3
-1.26
-11.14
-4.36
--0.32
--7.8
--3.43
--1.13
-1.1
--0.83
-0.11
-1.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.438
-
-> <PUBCHEM_SHAPE_VOLUME>
-428.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL325005.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL325005.sdf
deleted file mode 100644
index b12e76641a1b3dd09a22f596fecebf42816ed8f9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL325005.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-44340782
-  -OEChem-10062121583D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -4.0307   -1.2031    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6133    0.9487   -2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0235    1.7614   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1929   -0.0094   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7258   -1.9364    2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4628   -2.6728    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1674    1.9048    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5446    4.5366    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2347   -2.7948    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9992    0.6690   -2.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7201   -0.9053   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2987    1.8388    0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1960   -0.4451    0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5448   -0.6688    0.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1031   -0.2941   -0.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4910   -0.0222   -1.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4727   -0.4061    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9363    0.4750   -1.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.8603   -0.5060   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6922   -1.2407    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3813   -0.7304    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4542   -2.2658   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2607    0.9747    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0450   -2.5054    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0028   -0.7977    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0987    1.4062    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2136    0.5758    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7760    2.8402    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2296   -1.7741    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6377    3.0514    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2902   -1.4709    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3720   -3.3174   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6411    0.8150    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3851   -3.8543    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8955   -4.6287   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5385   -4.8951   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5899    3.9904    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1963    4.3387    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1737   -0.7138   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0227    5.2692    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3493    5.4387    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4873   -1.4890   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3953    0.7126   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1332    0.5343    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3929   -0.9455   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2428    0.6155   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8533   -1.4617   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4303    0.1915    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1646   -2.7441    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2781   -1.4674    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2512    1.7668   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4332   -3.1701   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4371   -4.1025    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8917    1.0981   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6950    1.7146   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4559    0.1243   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5952   -5.4512   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1873   -5.9235   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6661    3.8987    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6604   -1.5647    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5461   -1.2677   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2757   -2.6084    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6654    6.1389    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7571    6.4468    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1934   -0.9897    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9593   -1.5922   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4563    1.2507   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0457    1.2858   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7255    5.4919    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0914   -3.2523    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1310    1.5892   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 38  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 29  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 32  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 37  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 52  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 59  1  0  0  0  0
- 38 41  2  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340782
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-19
-4
-21
-25
-27
-26
-16
-22
-13
-17
-14
-7
-23
-18
-10
-20
-11
-15
-9
-8
-24
-12
-5
-1
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 -0.01
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.08
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.4
-63 0.15
-64 0.15
-69 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 20 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 21 rings
-6 17 20 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-38
-
-> <PUBCHEM_CONFORMER_ID>
-02A4962E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.4121
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.542
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18341056203535779777
-10190206 1 18337684018821668060
-102385 1 17763457722357767531
-10675989 125 17182196043612340173
-10864689 126 18338223895667800477
-1100329 8 18267298914391023395
-12058002 1 17415033323776037315
-12440605 4 17910115707656593179
-12788726 201 18335414617878745186
-13140716 1 17979623860304844448
-13911987 19 18336255769843532319
-140371 6 18341615944779086080
-14040222 275 18271817847347085692
-14790565 3 18411416168283195721
-14955137 171 18336836401976721051
-15198563 99 18340488842355923356
-15320467 1 18411410701195918825
-15324884 4 17679839760903982221
-15351339 4 18045764720839568545
-15439362 3 18123737910636885857
-15927050 60 17763462111877498293
-15950262 2 15720227263048130612
-16087824 20 18339361860533650233
-16628084 112 18195522602341764134
-19311894 1 18341323495971543279
-19319366 153 17894905227018188554
-19611394 137 18115884043039165227
-20775438 99 17551470720991687862
-21133410 127 17466208044604543957
-21792961 116 18260265214139107626
-21792965 169 18263381239415246678
-21796203 349 18048068352149634515
-22311459 1 18411696561677396538
-22440779 20 16664330876517814642
-23559900 14 18270391832263217368
-23576562 1 18117555343831291111
-24771750 20 17902805394141308124
-283562 15 18269271257641087560
-3178227 256 18409174337658200251
-3383291 50 18411973668050102602
-5265222 85 18188777265913903598
-57527358 35 15194705965447466635
-6700243 42 17842315620800870550
-9896288 288 18057328275670189201
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.12
-6.88
-1.27
-10.32
-5.37
--0.34
--8.05
--3.66
--0.65
-1.35
--0.88
-0.02
-1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1817.901
-
-> <PUBCHEM_SHAPE_VOLUME>
-420.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL325023.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL325023.sdf
deleted file mode 100644
index eb3340f58855588eaa8ee4216a12563ae185b263..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL325023.sdf
+++ /dev/null
@@ -1,391 +0,0 @@
-5288018
-  -OEChem-10062121583D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-    3.6251    2.4393    0.7386 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8964    0.8282    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7089   -1.9585    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4378    2.0274   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0071    0.4697   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6304    0.3529   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6604   -0.8129    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8130   -1.3060    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1381   -2.4902    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9052    2.9744   -0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9662    1.3278   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0004    1.3210    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4415    1.1736   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4757    1.1672    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6334   -1.6103    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7439   -0.6841    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5771   -2.6743    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8922    2.1709   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8786   -2.0794    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3610   -0.2928    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7100   -1.8595    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0084   -0.1848    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0546   -0.9180   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1792   -3.9912    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1356   -3.1798    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5044    1.1361    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1982   -4.2371    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6874    1.6166   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8833    3.5100    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7251    0.8161   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7592    4.9478    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2423    1.8996   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4358    0.3384   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4720    0.3311    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3018    1.8878    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1368    0.6061   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9695    2.1636   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0059    2.1568    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1962    0.5951    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2351    2.7333    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2102    2.7381   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4048    1.2022   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0654    1.1964   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2780    0.1290   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8899   -4.8088    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8233   -1.3471    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1717   -3.4884    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5568   -5.2637    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4165    1.4674   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3149    0.2450   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2867    0.1286   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6349    5.4989    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6878    5.1033    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8744    5.3827    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 19  2  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5288018
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-24
-48
-51
-75
-28
-35
-47
-49
-57
-39
-58
-52
-40
-27
-20
-73
-71
-32
-63
-82
-68
-72
-33
-31
-66
-69
-43
-77
-64
-14
-29
-12
-17
-11
-80
-55
-84
-18
-42
-70
-74
-50
-30
-87
-54
-62
-21
-78
-25
-10
-23
-45
-61
-56
-26
-13
-36
-81
-53
-44
-19
-6
-59
-2
-85
-34
-16
-67
-65
-46
-8
-83
-9
-41
-37
-76
-86
-79
-22
-15
-4
-38
-7
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 -0.57
-11 0.27
-12 0.27
-13 0.27
-14 0.27
-15 0.09
-16 -0.09
-17 0.05
-18 0.27
-19 0.23
-2 -0.57
-20 0.57
-21 0.12
-22 -0.15
-23 0.69
-24 -0.15
-25 -0.15
-26 0.04
-27 -0.15
-28 0.05
-29 0.2
-3 -0.57
-30 0.18
-31 0.18
-4 -0.81
-43 0.37
-44 0.37
-45 0.15
-46 0.27
-47 0.15
-48 0.15
-5 -0.55
-6 -0.42
-7 -0.55
-8 0.3
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 1 10 26 28 29 rings
-5 15 16 17 19 20 rings
-5 8 9 16 19 22 rings
-6 15 17 21 24 25 27 rings
-6 4 5 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-0050B05200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.915
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.41
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17822014198970775289
-10050765 1 18410574023812581387
-10411042 1 17617658757190332010
-10673678 19 18412549807979243851
-10675989 125 18411979148601834872
-10816530 90 18408888413311563902
-11297010 23 18272655641116998126
-11410812 94 14835860430470705168
-1200032 147 18260551125848209832
-12107183 9 18263627602997187938
-12925494 130 18338233894045710496
-13540713 5 18338215155288904074
-13878862 14 18336528452821714852
-13944108 23 18269558234566200536
-14117953 113 18341050732042479702
-14142895 15 18411978058513390133
-14251764 75 18411136969633467977
-14415360 78 18336814403587059589
-14565420 104 18260264123222741659
-14790565 3 18411702088387072626
-15183329 4 17775567525005291737
-15198563 99 17408238526732501422
-15347590 135 11602831241701671646
-15400415 2 18266458887734417984
-15475509 35 16009585742762888074
-18335252 114 18340768152921466558
-19301679 30 8430322350582995787
-19427546 62 18409449176409687419
-20691028 202 18338797922115362453
-20715895 44 18340203089997311248
-21033648 144 18261104176292611919
-21033648 29 18338228388219422976
-21279426 13 18271536407062448164
-23522609 53 17631461069167440601
-23559900 14 18270969072406593854
-23569914 152 17986138274459760652
-23569914 2 16913098668500898504
-23845131 108 18333735719353042387
-255183 451 17627800708484871614
-27425 322 18343021086211600791
-2748736 6 18339349859767147737
-3178227 256 18261950727047328642
-335352 9 18339362964435457342
-3472631 163 18272371970884419503
-3627633 1 16608006812995824355
-376196 1 18339359777279592658
-397830 11 18114758096409278443
-4073 2 18261116254046947499
-44555599 121 18129666271428352673
-5104073 3 18186799214077472394
-550186 72 16537638721995080348
-58902169 19 17917138416860994543
-5951187 136 18200884997637604710
-6201320 221 13756967866266699284
-6697151 62 17176839270164659915
-6898599 12 18129094696747759503
-9849439 229 18335703874967118959
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.21
-20.84
-5.51
-0.9
-36.78
-0.29
--0.08
--26.44
--2.47
--6.25
-0.78
-0.71
--0.43
-0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1300.493
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL325839.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL325839.sdf
deleted file mode 100644
index f8802aa809e4589fb60f7f8eb3c601355ea39917..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL325839.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-44340969
-  -OEChem-10062121583D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -3.9506   -1.2405    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0301    1.0574   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1913    1.8014   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3162    0.0207   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2452   -2.0895    3.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3951   -2.6800   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1723    1.8772   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8054    6.6587    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7977    0.7719    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4673   -2.4916    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7693   -0.9086   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3039    1.8233    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1643   -0.4631   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5132   -0.6808   -0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1450   -0.2964    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7956    0.0543   -1.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5119   -0.4142   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2297    0.5514   -1.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.0103   -0.4709   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.2746   -0.7726    1.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6419   -1.2479   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5244   -2.2640   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2778    0.9604   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1166   -2.5058   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9618   -0.8096   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0907    1.3872   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1945    0.5577   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7901    2.8159    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9824   -1.8570    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6226    3.0294    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2408   -1.4826   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4603   -3.3092   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6281    0.7929   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2930   -3.8500   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0036   -4.6162   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6486   -4.8845   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6236    3.9595    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1617    4.3126    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1259   -0.8727    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0755    5.2345    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2960    5.4061    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6186   -0.5579    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8787   -2.3071    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0394    0.4921    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8139   -0.8351   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7227    0.7479   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1101   -1.3954   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2064    0.1151    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0188   -2.7977    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9990   -1.5574    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2944    1.7640   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5310   -3.1571   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3429   -4.0995   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4730    1.2564   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7003    1.7058    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7452    0.2043   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7198   -5.4330   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3134   -5.9091   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7000    3.8657   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2352    4.4447    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9089    0.1425   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7107   -0.1645    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7095   -2.7863    3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7387    6.0955    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1257   -1.2405   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1008   -0.6361    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8171   -2.5181    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3088   -3.0421    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7734    6.5985    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7558    0.9315   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2972   -3.4123    2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 54  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 55  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 31  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8 41  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 61  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 29  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 32  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 37  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 52  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 59  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 60  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 62  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 43 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340969
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-24
-17
-14
-9
-26
-18
-25
-12
-19
-20
-3
-10
-8
-23
-11
-13
-21
-5
-1
-16
-7
-15
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 0.08
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-69 0.45
-7 -0.57
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 17 21 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 16 18 19 20 rings
-6 17 21 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-29
-
-> <PUBCHEM_CONFORMER_ID>
-02A496E900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.4456
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17979917434346807023
-102385 1 17764585817093067047
-10675989 125 17181645175338593069
-10930396 42 18126253468891986194
-1100329 8 18339924934265338303
-11456790 92 18262248750949405377
-12058002 1 17199991922121374391
-12788726 201 18335704893348862106
-13140716 1 18410564115712776550
-13782708 43 17821729468034795259
-13911987 19 18337097982828375951
-14028597 1 17895747384225855834
-140371 6 18341621421015330596
-14068700 675 18060696213214805273
-14068700 686 18055632820176155934
-14117953 113 18342179959989840470
-14394314 77 18411417341035945674
-14790565 3 18412271605767976589
-14937079 2 18339924913186582301
-14955137 171 18408889563682037937
-15131766 46 14619357915476170546
-15320467 1 18412266108389101301
-15324884 4 17824526699363395021
-15439362 3 18197209468106796805
-15684970 41 18191004893551180466
-15815584 197 18269573654047608287
-15927050 60 17836651094679723148
-16087824 20 18339927018052905773
-16728300 4 17752465582867299970
-18681886 176 18341041995572662515
-19301679 30 18337954459769776826
-19841028 212 17313657137285171266
-20642791 105 18194674866144749496
-20775438 99 17191176192788284519
-21796203 349 18120403027143729763
-22223350 30 18057032730090453754
-22311459 1 18412543207157841974
-23559900 14 18197771300977720432
-24771293 8 18131636681293630523
-24771750 20 17975992173498676988
-283562 15 18198058084259741349
-3178227 256 18337966653234210059
-335352 9 18411699919645126430
-42626532 9 16662073532307077353
-469060 322 18269850726128640881
-6004065 56 18341885316780582639
-6086070 43 18265031678876911143
-653340 110 18124874560814182456
-9896288 288 18049438146164773714
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-14.99
-7.35
-1.28
-10.08
-8.95
-0.75
--8.28
-4.98
--0.49
-0.62
--1.12
--0.86
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1817.839
-
-> <PUBCHEM_SHAPE_VOLUME>
-421.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL326282.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL326282.sdf
deleted file mode 100644
index 3d413f514f70b25948922494aa4fccdbc363ba26..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL326282.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-613127
-  -OEChem-10062121583D
-
- 37 40  0     1  0  0  0  0  0999 V2000
-   -3.4630    0.0030    2.7570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.4695   -2.9281    0.0877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4074   -1.4814   -0.5909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.2120    3.3871   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8325    2.6994    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6551   -1.1579   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7350    0.3883    0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7252   -0.6479   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4833    1.7357   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7046   -0.1584   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0214    1.1532   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0580    2.1883   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1673   -0.0816    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4712    1.5301   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0230   -0.8912   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4718    0.4347   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0092   -0.2788    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6369   -0.3171   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9615   -1.9282   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8362    0.7233    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3205   -0.7118    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9480   -0.7498   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3245   -1.6433    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7898   -0.9473   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7603   -0.3205    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4990    0.5333    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9240   -0.9309   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8377   -1.5625    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1543    2.4919   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6537    1.7043   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3445   -2.1196   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0034   -0.1695   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6235   -2.9611   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1952    1.7471    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9785   -0.8662    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3005   -0.9290   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8193   -0.0876    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 14  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  1  0  0  0  0
- 25 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-613127
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-5
-10
-2
-9
-6
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.04
-11 0.03
-12 0.49
-13 -0.14
-14 0.47
-15 0.1
-16 0.09
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.18
-24 0.18
-25 -0.15
-3 -0.18
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.57
-5 -0.57
-6 -0.6
-7 0.14
-8 0.14
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-6 13 17 18 21 22 24 rings
-6 15 16 19 20 23 25 rings
-6 6 10 11 14 15 16 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-29
-
-> <PUBCHEM_CONFORMER_ID>
-00095B0700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.4067
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.644
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338795620524068596
-10673678 19 16734692977145703052
-10688039 33 18187364311767677532
-11796584 16 16732985361639210682
-12107183 9 16840252402023018771
-12166972 35 18201998880584941297
-12236239 1 17917714617136455515
-12422481 6 17417254217205235566
-12516196 113 18411697699062416893
-12596602 18 17346599689924297762
-12623949 98 17703238300013524398
-12760667 363 18335986367877374522
-13533116 47 18271805773714150105
-13544653 18 18334581230481936813
-13668630 136 18333449859341010731
-13685833 64 18335421279283512135
-13782708 43 17531816886901541027
-13862211 1 18411135814472225950
-13911852 28 18339079277054385430
-13914758 101 18412545389090996505
-14739800 52 16557895896302108240
-14849402 71 17345745426042054592
-15183329 4 14779545664882815815
-15196674 1 18338515240737826532
-17349148 13 18059862796069029171
-17492 89 18122341273282199382
-17857418 61 18272931635150792807
-17870717 6 16732706052006622099
-1813 80 18270696302036174501
-18222031 100 18411130342414501816
-19301676 85 16537072911156538927
-19489759 90 16660359277741559007
-200 152 18342735221972770397
-20028762 73 18201718444474059774
-20645477 70 18261669363127395869
-21033648 29 17968079959028623701
-21267235 1 18340770356477293486
-21279426 13 18188198819776370693
-21315764 119 15285631054374210986
-21641784 216 18041295287387492268
-21682296 61 18409733923966536495
-221357 26 18260541234601999349
-23402539 116 18341048532285741125
-23522609 53 18125192427033948832
-23559900 14 17023188274921221093
-2871803 45 18113614569434237560
-3004659 81 17967248685335662086
-314194 84 18410858754827306146
-345986 75 18130782317861943296
-34797466 226 16443350930851191469
-4015057 19 18262518229797556177
-46194498 28 17458902750981426309
-465052 167 18342459248817738678
-5104073 3 18269269072304698104
-57527295 17 17749657490720735059
-59755656 215 17313097549547103075
-59755656 520 8790881874596601065
-7970288 3 18410852131814292542
-8863177 126 17969233398445421939
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.38
-16.44
-2.58
-1.23
-4.25
-1.14
--0.8
--13.13
-0.45
--3.41
-0.26
-2.36
--0.12
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1091.35
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL327291.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL327291.sdf
deleted file mode 100644
index 59450c39bf947fc91203385a6e394da2170c2b99..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL327291.sdf
+++ /dev/null
@@ -1,467 +0,0 @@
-44328637
-  -OEChem-10062121583D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-   -2.5379    3.2444   -0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0418    3.2322   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3330    0.4615   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0454    0.4127    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2483    3.6384   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9342   -2.8973    0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4907   -0.6592    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0053   -0.4647    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7585    0.6790   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9216    1.4620   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4210    1.4614   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8115    0.3002   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7413   -1.8061    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7402   -0.7690    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9136   -1.6594   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7001   -0.9711   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3766    2.8733   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8778    2.8697   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2518   -1.6091    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0241   -1.1141    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3896   -2.9585   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4747   -2.4083    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6716   -3.3179   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1506   -1.2584    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2366   -1.2279   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3425    0.1519   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2577    0.0775    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0993    1.2459   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0229    1.2220    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5048   -2.3360   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3845   -2.4327    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9829   -0.4902   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4039    1.2373    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8458   -1.3712   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4968   -1.0930    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6155   -0.9911   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2472    4.6516    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6500   -0.4066    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7741   -3.6774   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4674   -2.7085    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0439   -4.3186   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6242   -3.4706    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9348   -2.7530    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 42  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 19  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328637
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-181
-34
-104
-4
-61
-101
-91
-14
-77
-57
-103
-129
-18
-124
-191
-180
-30
-43
-49
-134
-116
-201
-120
-10
-36
-63
-166
-66
-94
-6
-54
-132
-52
-170
-108
-73
-199
-188
-53
-112
-205
-92
-152
-194
-2
-161
-106
-90
-51
-13
-158
-50
-88
-163
-55
-123
-80
-71
-7
-176
-149
-48
-19
-143
-198
-15
-117
-81
-82
-182
-40
-162
-60
-42
-67
-47
-79
-115
-100
-146
-31
-177
-133
-44
-26
-186
-121
-64
-169
-130
-102
-157
-76
-65
-195
-155
-33
-172
-139
-126
-135
-62
-107
-174
-147
-83
-192
-193
-145
-119
-87
-93
-164
-179
-45
-183
-141
-95
-74
-111
-204
-150
-171
-70
-203
-202
-22
-32
-11
-189
-200
-85
-17
-68
-136
-127
-167
-35
-185
-151
-165
-25
-125
-178
-138
-113
-114
-23
-168
-142
-140
-109
-110
-28
-58
-184
-173
-39
-128
-84
-131
-38
-137
-175
-144
-86
-69
-190
-153
-41
-156
-98
-96
-29
-160
-21
-196
-105
-8
-148
-37
-56
-197
-118
-99
-46
-27
-75
-16
-187
-122
-24
-97
-159
-3
-72
-154
-12
-5
-20
-9
-89
-59
-78
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.06
-11 0.11
-12 -0.2
-14 -0.15
-16 -0.15
-17 0.62
-18 0.62
-19 0.27
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.87
-32 0.4
-33 0.27
-34 0.15
-37 0.37
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-42 0.36
-43 0.36
-5 -0.49
-6 -0.99
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-5 4 12 14 15 16 rings
-5 5 10 11 17 18 rings
-6 14 15 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A466BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-34.4876
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410293618852342196
-10411042 1 18410293639793376333
-10622 236 17678722455068781354
-11809386 21 18187921721482117362
-12107183 9 18341907290175868169
-12166972 35 17749392585590955926
-12553582 1 18336814373000042267
-12643181 29 18336820880065042270
-12760667 363 18412820283333862431
-13140716 1 18342461469479614065
-13533116 47 17979073018555372139
-13540713 4 18338779196031974336
-13540713 5 18263946426282432772
-13631057 29 18335981978995856458
-13911852 28 18339640169676033775
-13955234 65 17765437934473260649
-14117953 113 18343302557204372383
-14420673 8 18409733971670405115
-14429380 30 18408325510260242274
-14844126 61 18337392621631850648
-14866123 147 18339646646834700561
-15042514 8 18339362963548934884
-15250474 111 17971743377744810370
-15352361 1 18410855498920355342
-16110190 28 18201719600215264262
-16120349 21 18342186526941828449
-16992752 21 18411149039324987524
-17492 89 18050850219774430579
-17780758 139 17988926643355845714
-19246450 95 18197518255085531171
-20832881 197 18262238932242638035
-21478907 32 18410575123719204941
-22950370 63 18338521940353798478
-23522609 53 18122098435630855964
-23559900 14 18339352097682401345
-3004659 81 17967810570237550638
-335352 9 18410572864998794413
-3421961 26 18268147750031158544
-397830 11 18201422668400095290
-4409770 3 18190737540786050269
-484985 159 18263637386056981415
-5104073 3 17914068740054001243
-559249 180 18410575076717112339
-56633871 153 18271529788117502975
-6058803 2 17768541834987727855
-77188 2 18338234972083099268
-7970288 3 18410008870915249794
-9709674 26 17831299772310088571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-441.67
-15.27
-4.8
-0.69
-28.3
-2.57
-0
--22.33
-2.08
--0.79
--0.24
--0.36
--0.16
--0.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-951.944
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL327300.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL327300.sdf
deleted file mode 100644
index 1b57d5da138e04811fa91118860a074641e883bc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL327300.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-9927943
-  -OEChem-10052120443D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-    0.5022    0.1930    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9486   -2.1676    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5130   -0.3783   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1369    0.9381    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2197   -1.3647   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9436    2.7630   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6282    0.6441    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4156    1.5585   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3209    1.0209    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1529   -0.6049    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4550   -0.9536    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7142    1.1838   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2363   -0.0579   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1682    2.2615    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6872   -0.1950    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6765    3.0882   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8218    0.5755    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0169    0.1838    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7100   -1.3448    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0584   -0.9723   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9049   -1.7364   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0783   -3.0252    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6949   -1.0325   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3743    1.9806   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1776   -2.5579   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5055   -1.2690    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3414    1.8736   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1567    2.6195    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3519    4.0727   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8014    1.4607    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8142   -1.9432   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8627   -2.6450   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6340   -3.9457    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8094   -2.5920    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1999   -3.3114    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1596   -1.9871   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3513   -0.3931   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7625   -1.2279   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4840    1.5697   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3039    2.4865   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5586    2.7104   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1853   -2.7192   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5098   -2.4531   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9335   -3.4324   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9927943
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-32
-36
-18
-31
-23
-19
-24
-28
-39
-20
-37
-5
-38
-25
-15
-29
-40
-21
-14
-34
-30
-1
-26
-27
-41
-16
-2
-7
-17
-12
-3
-4
-13
-9
-6
-8
-11
-35
-22
-10
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.17
-10 -0.15
-11 0.08
-12 -0.15
-13 0.08
-14 -0.15
-15 0.08
-16 0.16
-17 -0.15
-18 0.08
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.28
-23 0.28
-24 0.28
-25 0.28
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-4 -0.36
-5 -0.36
-6 -0.62
-8 0.31
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-6 15 17 18 19 20 21 rings
-6 6 7 8 9 14 16 rings
-6 7 8 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00977D0700000020
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.5955
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.716
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18187922824840260668
-10906281 52 18410019823450489521
-11578080 2 15121857689674441049
-12553582 1 18333446539341314811
-12596602 18 15338831027684680363
-12670546 177 18186801387467839748
-12788726 201 18264191566125300761
-12892183 10 12535355566640782247
-12916754 54 18129948862811132000
-13402501 40 18412826889120430255
-13540713 4 17608077987159730953
-13544653 18 18060139851255386673
-13911882 115 18343023320005186480
-14790565 3 17760644772815610317
-14840074 17 17988644133545055597
-14951699 99 9078531725894633542
-15475509 8 18339359665958206317
-15880784 105 17346874563863503415
-15961568 22 18040720311974132140
-17357779 13 18411407428330339709
-19319366 153 16951108617958457411
-19958102 18 17968088664748296271
-20645477 70 17989205907036432190
-20871999 31 18261390006038917601
-21033650 10 17532097102888389220
-21307412 95 18411982456080626543
-22393880 68 18192995924763046294
-22849339 104 18040438823890947075
-23557571 272 18410005520676793552
-23559900 14 18338513024481597088
-2838139 119 12179834001317886103
-2871803 45 18410290285603506778
-34797466 226 18335703866287468140
-4280585 95 18187916317827540440
-5104073 3 18271526399519455088
-5281201 14 18341899537654643692
-5283173 99 18114734945755253069
-9709674 26 18410856521217238048
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.16
-12.77
-3.14
-1.34
-4.29
-0.3
--0.23
--5.26
--5.21
-0.01
--0.31
--0.41
--0.74
-2.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1046.44
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL329274.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL329274.sdf
deleted file mode 100644
index 659b752001377bca2a8a3c6a32206d03d0a3f235..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL329274.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-10871128
-  -OEChem-10062121583D
-
- 38 42  0     0  0  0  0  0  0999 V2000
-   -2.2558   -2.6794    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2325   -2.6914   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5403    0.2219    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5335    0.2138   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0127   -3.0534   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6744   -0.8589    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6615   -0.8625   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8751    0.2824    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8811    0.2818   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3518    1.5198    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3650    1.5172   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1199   -2.2864    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0988   -2.2923   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1579    1.3752    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1702    1.3858   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2573    2.1984    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2743    2.2029   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6884   -0.6540   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6893   -0.6602    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7063    1.8405    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7213    1.8298   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0286   -0.3139   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0314   -0.3280    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5319    0.9135   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5415    0.8972    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1611    1.5213    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1736    1.5373   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2743    3.1779    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2968    3.1832   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0155   -4.0670   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3225   -1.5467   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3179   -1.5542    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1113    2.7944    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1316    2.7819   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6797   -1.0033   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6788   -1.0225    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5754    1.1588   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5866    1.1363    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 19  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 20  2  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10871128
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-10
-12
-11
-13
-2
-5
-9
-4
-3
-8
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-12 0.62
-13 0.62
-14 -0.3
-15 -0.3
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.33
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 0.33
-5 -0.49
-6 -0.02
-7 -0.02
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-5 3 8 10 14 16 rings
-5 4 9 11 15 17 rings
-5 5 6 7 12 13 rings
-6 8 10 18 20 22 24 rings
-6 9 11 19 21 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00A5E15800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.389
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.93
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18409163282174762659
-11370993 70 18410855464423174560
-12107183 9 18334566911836257018
-12236239 1 18410851062087172288
-12403260 363 18410571786144611005
-12788726 201 17904775727330768558
-13140716 1 18334859480254628240
-13583140 156 16343415211523579902
-14117953 113 18334857177767504253
-14767858 380 18270948138271529719
-14787075 74 18060132158848010481
-15196674 1 18410575088958078694
-15420108 30 16974779745603931816
-15840311 113 18052270501551796529
-16752209 62 18196654218712537558
-17349148 13 18410849966865029184
-17492 89 18270121193616329071
-18681886 176 18341044207507200224
-192875 21 18410574002384665496
-19377110 9 18272379642212838657
-20197701 30 18410568491888338022
-20511986 3 18338780278204892708
-20567600 75 15719664368871046234
-20642791 105 18264766751928708707
-20691752 17 17971490519438164974
-20715895 44 18335415721601248973
-20775438 99 16114824785240724111
-21033648 144 18115015441442373924
-21033648 29 17916853755688339832
-21033650 10 17487648301716884344
-21298829 104 18338796698472001197
-22149856 69 18197805275086644795
-22182313 1 18196117557932565111
-23184049 59 18114183025530704452
-23402539 116 18272081725494754477
-23559900 14 18200876171696549750
-23569917 315 18410575080401026862
-335352 9 18409167689265103710
-350125 39 18264494064301877387
-352729 6 18267038308423111351
-4017518 198 18060703875937972910
-404807 14 16049031675876520950
-4340502 62 18410862040640493013
-474 4 18335984177396528771
-484989 97 18048594013392787023
-5104073 3 18115017645472551976
-513202 73 16879614991891507386
-57724786 102 16805617978815959757
-59755656 215 18341336600369762318
-6328613 192 18261964050405081052
-67856867 119 18340761525148820146
-7064713 232 18412256225674524216
-9709674 26 18343591724029464878
-9981440 41 18410012156396121491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-487.81
-11.14
-3
-0.93
-0.1
-1.74
-0
--5.11
-0
--0.01
-0
-0
--0.33
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1124.913
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL332575.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL332575.sdf
deleted file mode 100644
index 332ae6002fbc783c198adf561e3326a01cdf7c7c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL332575.sdf
+++ /dev/null
@@ -1,272 +0,0 @@
-9797847
-  -OEChem-10062121583D
-
- 38 43  0     0  0  0  0  0  0999 V2000
-   -2.2971    3.1270    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1954    2.9322   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8902   -2.0611   -0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0044    3.3893   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5984    0.1413    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9220   -1.0802   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3331   -0.0337   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5046   -1.1850   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7799    1.2749    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6239    1.1923   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0072   -0.1441    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1489   -1.5287   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7685   -0.2568    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1679    2.6857    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0589   -2.4663   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0920    2.5819   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2941   -1.5635   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4350   -2.6404   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1888    0.6225    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3891   -2.1795    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7174    0.7249    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6777   -1.8079   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4386   -0.0109    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5355   -1.3938    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0922    0.4722    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5754   -0.7919    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7034   -3.0508   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4365   -3.3498   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0288    4.3988   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8263   -3.6463   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1615    1.7024    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4600   -3.2597   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4029    1.7107    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0704   -2.8077   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3409    0.5882    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5129   -1.8686    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7760    1.2650    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6403   -0.9968    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 16  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 20  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 21  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 28  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 37  1  0  0  0  0
- 26 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9797847
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.09
-12 -0.15
-14 0.54
-15 -0.15
-16 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.27
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.49
-6 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 3 5 6 11 12 rings
-5 4 9 10 14 16 rings
-6 11 12 19 20 23 24 rings
-6 13 17 21 22 25 26 rings
-6 5 6 7 8 9 10 rings
-6 7 8 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-009580D700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.6214
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.123
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122344576401933958
-10411042 1 18410012139004637903
-10616163 171 18339923697757810126
-10670039 82 18263380122639100502
-10688039 33 18113617876279760277
-10906281 52 18263945339332926994
-10967382 1 18266741466053214279
-1100329 8 18265613371608526634
-11578080 2 16952798463581058087
-12236239 1 17775286084113889175
-12293681 4 18187936096452840267
-12403259 226 18268426829260110778
-12553582 1 18338221722024049283
-12623949 98 17560252340138398814
-12788726 201 18261670359549136314
-13004483 165 18337660911017251426
-13140716 1 18266740379426501546
-13402501 40 18411698785758019994
-138480 1 14735637350811440733
-13862211 1 18410570695259750131
-140371 6 18409459076203250919
-14223421 5 18197498433210364606
-14787075 74 18186803612281971962
-14790565 3 17544198641497200484
-14955137 171 18340209690586422626
-15042514 8 18121496852329809066
-15131766 46 14762905733739634586
-15196674 1 18411699885074449354
-15352361 1 18410292514649159827
-15927050 60 17620757619285804868
-1601671 61 18412825797955741282
-16087824 20 18193840345789315581
-17349148 13 17894917304243950470
-17492 89 18193834834808256666
-1813 80 17676205779719698988
-19591789 44 18339079401222957965
-20028762 73 18201153359816351879
-20642791 13 18340207379914986353
-20642791 178 18190469431119544228
-20739085 24 18262240056965283565
-21033648 29 17703210859029308267
-21236236 1 18341611452005963113
-21267235 1 18411145731224768626
-21421861 104 18043809779821535794
-21641784 216 18041858228650271436
-221490 88 18191312774224436731
-22182313 1 18199469870232651878
-23402539 116 18413101758236901815
-23557571 272 18199474277243650190
-23559900 14 18339634633689756817
-23845131 108 17332814850807748841
-24771293 8 18128808828188127912
-3004659 81 18113618997688074494
-335352 9 18410292506713366317
-34934 24 18411131399288173543
-350125 39 18413107265081041184
-5104073 3 18198613342744193026
-5283173 99 18042676218046191877
-59755656 215 18338238168018549270
-6443956 14 18409168843672192365
-9709674 26 17982731874876216486
-9777508 108 17980195279939256032
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-10.75
-3.57
-0.65
-1.49
-2.27
--0.01
--5.06
--1.41
-0.01
-0.43
--0.13
-0.02
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1212.786
-
-> <PUBCHEM_SHAPE_VOLUME>
-258.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL334064.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL334064.sdf
deleted file mode 100644
index ac405ae4c8006101a378a0070a20ae3b3addd305..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL334064.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-44340932
-  -OEChem-10062121583D
-
- 74 80  0     1  0  0  0  0  0999 V2000
-    3.9070   -1.0223    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9297   -1.0721   -1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8139    0.9667   -2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3551   -1.3255   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3783    0.1843    3.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7104   -3.0107    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4658   -2.5398   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1811    2.0451   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1026   -6.0728   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5123    4.6470    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8599    6.4929   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6863   -2.9437    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3206   -0.2827    1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7058   -0.7958    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2765    1.9529    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2032   -0.3071   -0.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5506   -0.5166   -0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0804   -0.1761    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7617    0.1275   -1.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4587   -0.2902   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1378    0.7447   -0.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.9846   -0.1242    0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7020   -1.1200   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2087   -0.5050    1.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4445   -2.1562   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2427    1.0929   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0381   -2.3895   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0121   -0.6705   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1160    1.5311   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2268    0.7053   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7982    2.9649   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1178    0.6352    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6127    3.1696    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3641   -3.2130    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2956   -1.3380   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6529    0.9515   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3872   -3.7375   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8922   -4.5233   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5381   -4.7836   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6145    4.1198   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1664    4.4554    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0522    5.3972   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2067   -0.5994    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3172    5.5603    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0437   -2.0158    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6820   -0.2129    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9395    0.6588    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1547    0.7981   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9888    1.7283   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9206    0.3902    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7202   -1.3414    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2695    1.8825   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6157    1.5182    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1176    0.9309    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4406   -3.9659   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4048   -0.8370   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6796    1.3579   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9296   -1.8361   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5887   -5.3572    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6875    4.0178   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9164    0.2746   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7601    0.0984    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3418    0.9196    4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7280    6.5653    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1599   -3.8725    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8635   -6.0741   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5298   -2.0922    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0050   -2.3101    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7769    0.8151    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2138   -0.8753   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6904    5.6021    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7807    6.2013   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5812   -3.8248    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2484   -0.0237    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 56  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 57  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 58  1  0  0  0  0
-  5 32  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 35  2  0  0  0  0
-  8 36  2  0  0  0  0
-  9 39  1  0  0  0  0
-  9 66  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 73  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 74  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 61  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  2  0  0  0  0
- 24 32  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 34  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 37  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 35  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 36  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 40  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 41  1  0  0  0  0
- 34 38  2  0  0  0  0
- 37 39  2  0  0  0  0
- 37 55  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 59  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 60  1  0  0  0  0
- 41 44  2  0  0  0  0
- 42 44  1  0  0  0  0
- 43 45  1  0  0  0  0
- 43 46  1  0  0  0  0
- 43 62  1  0  0  0  0
- 44 64  1  0  0  0  0
- 45 67  1  0  0  0  0
- 45 68  1  0  0  0  0
- 46 69  1  0  0  0  0
- 46 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340932
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-1
-4
-11
-18
-15
-16
-7
-17
-14
-6
-10
-13
-12
-2
-9
-8
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.68
-13 -0.68
-14 -0.04
-15 -0.05
-16 -0.11
-17 -0.64
-18 0.54
-19 0.28
-2 -0.68
-20 -0.05
-21 0.28
-22 0.28
-23 -0.01
-24 0.28
-25 -0.15
-26 -0.05
-28 0.09
-29 -0.01
-3 -0.68
-30 0.09
-32 0.28
-33 -0.15
-34 0.08
-35 0.54
-36 0.54
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 -0.15
-41 0.08
-42 0.08
-43 0.27
-44 -0.15
-45 0.28
-46 0.28
-5 -0.68
-52 0.27
-55 0.15
-56 0.4
-57 0.4
-58 0.4
-59 0.15
-6 -0.53
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-66 0.45
-7 -0.57
-71 0.45
-72 0.45
-73 0.4
-74 0.4
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-30
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 acceptor
-1 12 donor
-1 13 acceptor
-1 13 donor
-1 14 cation
-1 15 cation
-1 15 donor
-1 17 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 14 20 23 25 27 rings
-5 15 26 29 31 33 rings
-5 16 28 30 35 36 rings
-6 1 18 19 21 22 24 rings
-6 20 23 26 28 29 30 rings
-6 25 27 34 37 38 39 rings
-6 31 33 40 41 42 44 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-949
-
-> <PUBCHEM_CONFORMER_ID>
-02A496C400000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-179.6385
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-152.788
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17977947882593363630
-10190108 129 18341908346210341193
-102385 1 17834675998381963239
-1100329 8 18267302229968892102
-11227688 84 18341037524686034679
-12058002 1 17414193305456022815
-12758862 11 18272938246387297594
-12788726 201 18261669273138947872
-13140716 1 18266173022847183827
-13617811 41 18410005533392754036
-13911987 19 18334858333345282772
-140371 6 18336542703665867725
-14068700 686 18269549442678000494
-14394314 77 18339642351160463996
-14725015 67 18413106152478958548
-14790565 3 18410296925733742228
-14849402 71 18265623267756469521
-14955137 171 18409732893421902485
-15131766 46 14691135146421987280
-15320467 1 18411133610821362508
-15439362 3 18051696839021615037
-15538507 32 18338241591292146036
-15781502 237 18194121802941688900
-15840311 113 17489586796904097865
-15927050 60 17690566707069234772
-16112460 7 18198914780212053881
-19301679 30 18264490585979956083
-19319366 153 17677040343906475786
-19611394 137 18115317781544658763
-21049683 271 18187936135308298253
-21133410 127 17538289433199122188
-21796203 349 18046658799828503251
-22149856 69 18338808801905119177
-22311459 1 18411138048361557199
-24771293 8 18058154202070253424
-24771750 20 18044104681314458781
-3178227 256 18337684104388912387
-469060 322 18339654351457871545
-6004065 56 18337942489763974751
-9961470 85 17619049643751854088
-9962374 69 18265331880665367283
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-850.43
-14.49
-8.02
-1.33
-15.87
-6.59
--0.85
--6.53
--3.63
-0.64
-0.57
--2
-0
-0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1923.269
-
-> <PUBCHEM_SHAPE_VOLUME>
-442.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL334337.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL334337.sdf
deleted file mode 100644
index a7d4546a8b7805d31ed368ee7c7cd7f021ec840b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL334337.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-13009352
-  -OEChem-10062121583D
-
- 67 73  0     1  0  0  0  0  0999 V2000
-    4.5001    0.5493    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3634   -1.1707   -2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8462    2.0599    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8333    2.6980    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0697   -1.7725    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7490    4.9656    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4085   -7.0992    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1598    2.8767    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4216    1.8687   -3.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1390    0.3590    0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3972   -2.3206    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8248    0.5666    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1505    0.9243    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4032   -0.3779    0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.8345    0.0032    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6108   -1.2011   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5878   -0.3663   -1.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2316    0.9635    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4208    0.2704   -0.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.0325    1.7407    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4612   -1.3451    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6527    2.1374    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5926    0.6706    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9470   -1.6212    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9638   -0.6706    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7923   -3.0824    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1125    1.5525   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5950   -3.4512    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8001    1.4841    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0722    2.6825    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4177   -0.7479    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3808    3.5261    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7495    4.0392    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4251    4.4565    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7399   -4.1338    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0025   -4.7933    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4497    1.7794   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3228   -5.4685    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0277   -5.7911    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9149    2.2098   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1402    1.0295   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4325   -0.9716    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7273   -1.3957   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0796   -2.1661   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0462    0.3857   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1683   -0.4324   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3799   -2.3441    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3974    2.3160   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8098    1.3611   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1269    2.4921    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6412    3.8908    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0135   -0.5930   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1803    5.5154    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8042   -3.9216    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0582   -5.0499    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3292    1.4273    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8725    2.7104   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0775   -6.2510    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2807    2.8774   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5872    1.3466   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1606    2.9011   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0865    0.7461   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7522    0.1249   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3556    5.8546    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3862   -7.6596    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0977    3.1334    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2255    1.3544   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 52  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 59  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5 31  2  0  0  0  0
-  6 33  1  0  0  0  0
-  6 64  1  0  0  0  0
-  7 39  1  0  0  0  0
-  7 65  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 67  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 47  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 56  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 23  2  0  0  0  0
- 19 27  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 35  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 36  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 50  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 51  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 38  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 55  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 41  1  0  0  0  0
- 37 57  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 58  1  0  0  0  0
- 40 60  1  0  0  0  0
- 40 61  1  0  0  0  0
- 41 62  1  0  0  0  0
- 41 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13009352
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.56
-10 -0.04
-11 -0.05
-12 -0.11
-13 -0.64
-14 0.54
-15 -0.05
-17 0.28
-18 -0.01
-19 0.28
-2 -0.68
-20 -0.15
-21 -0.05
-23 0.09
-24 -0.01
-25 0.09
-27 0.28
-28 -0.15
-29 0.54
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.08
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.27
-38 -0.15
-39 0.08
-4 -0.57
-40 0.28
-41 0.28
-47 0.27
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.15
-55 0.15
-56 0.36
-58 0.15
-59 0.4
-6 -0.53
-64 0.45
-65 0.45
-66 0.4
-67 0.4
-7 -0.53
-8 -0.68
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-24
-1 1 acceptor
-1 10 cation
-1 11 cation
-1 11 donor
-1 13 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 1 14 16 17 19 rings
-5 10 15 18 20 22 rings
-5 11 21 24 26 28 rings
-5 12 23 25 29 31 rings
-6 15 18 21 23 24 25 rings
-6 20 22 30 32 33 34 rings
-6 26 28 35 36 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-128
-
-> <PUBCHEM_CONFORMER_ID>
-00C681C800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-161.0924
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-122.287
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17906452478911854888
-10411042 1 17474667257513341139
-10675989 125 18194125122878003782
-10693767 8 17987511503261462583
-10864689 126 18410865339280916996
-10940486 97 18117004492679708852
-1100329 8 18339645650154270706
-11062273 19 18193276295422342259
-11115154 58 16988570061016202649
-11135926 11 18265331712338216111
-11578080 2 17030176865712415166
-12202916 173 18059297561715669062
-12608794 3 17976217440301518784
-13140716 1 18050578626868472635
-13617811 41 16391002362220263572
-13636023 51 17023471811414071491
-13642711 20 18339069398312665727
-138480 1 17906732505977879315
-13911987 19 18263941972189350004
-13944108 23 18046343037833287509
-140371 6 18129682892914650216
-14415360 78 18337662100939542117
-14725015 67 18198060271368467538
-14790565 3 18339091388830323592
-15320467 1 18339647862257892554
-15361156 5 17612041764736683978
-15400415 2 18338793520381013473
-15484559 13 18269834233364949471
-15927050 60 18413107243728205983
-15950262 2 15792600494385453414
-19319366 153 18339355249771847703
-20775438 99 18201426035021439668
-21133410 171 17116861297575083970
-22121540 332 17677872579081384980
-22311459 1 18339080372524312297
-23559900 14 18271804687393853792
-25223398 141 18041568065165658143
-3178227 256 18338532871420393217
-3380486 145 17398683783793263635
-3882209 13 17181062459265154291
-4394409 98 18334018272202254132
-563151 97 18268998583242998145
-6700243 42 16260681011129291703
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-771.01
-12.99
-8.31
-1.29
-5.59
-12.62
--1.22
--14.77
--6.05
--0.15
-1.8
-0.42
--0.54
-2.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1751.942
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL334360.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL334360.sdf
deleted file mode 100644
index d443bd09eae678c913acfd606c2b58a5e4eefbb1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL334360.sdf
+++ /dev/null
@@ -1,353 +0,0 @@
-44355564
-  -OEChem-10062121583D
-
- 64 70  0     1  0  0  0  0  0999 V2000
-   -4.6873    0.8396   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7005   -1.2940    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1875   -1.2716    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7758    2.7476   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7216   -1.7951   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6353    5.4449   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0775   -6.8150   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8182    2.4617    2.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2360   -0.7017    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3254    0.7415   -0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7575   -1.9813   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6272    0.5555   -0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9703    0.8249   -0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6734    0.0689   -0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0489    0.3005   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0740    1.1884   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1506   -0.0851    1.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7632   -1.0696   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1312    2.1134   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7319    2.4182   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6570   -0.0257    1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4108    0.8064   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6217   -1.4379   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6950   -0.5565   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8133    1.0119    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3745   -2.8859   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0307   -3.1624   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6653    1.5386   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1380   -0.7295   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1068    3.1218   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3727    3.7861   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6990    4.4544   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2512   -3.9976   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3535    4.7835   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5220   -4.4747   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5557    0.9412    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7507   -5.3020   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6149   -5.5348   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3018    2.3506    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0522    0.6211    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6650   -0.8152   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8132    0.7536    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1665    0.2413    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7279    0.8821   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8105    2.0208    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7271   -1.9391    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1587    2.9309   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6683    4.0828   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7673   -1.1701    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3246   -3.8561   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0496    5.8262   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1430   -1.1500    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5908   -4.6547   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3998    0.0489   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1175    0.2018    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4464   -6.1374   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2388    2.5750    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7790    3.1126    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5785    1.3147   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5102    0.6780    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5196    5.0461   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0480   -6.7973    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6473    3.3712    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1942   -0.8651    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 49  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 29  2  0  0  0  0
-  6 32  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8 39  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 46  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 54  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 33  1  0  0  0  0
- 27 35  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 48  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 37  2  0  0  0  0
- 33 50  1  0  0  0  0
- 34 51  1  0  0  0  0
- 35 38  2  0  0  0  0
- 35 53  1  0  0  0  0
- 36 39  1  0  0  0  0
- 36 40  1  0  0  0  0
- 36 55  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 56  1  0  0  0  0
- 39 57  1  0  0  0  0
- 39 58  1  0  0  0  0
- 40 59  1  0  0  0  0
- 40 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44355564
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.56
-10 -0.04
-11 -0.05
-12 -0.11
-13 -0.64
-14 0.54
-15 -0.05
-16 -0.01
-17 0.28
-18 -0.05
-19 -0.15
-2 -0.68
-21 0.28
-22 0.09
-23 -0.01
-24 0.09
-25 0.28
-27 -0.15
-28 0.54
-29 0.54
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.08
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.27
-37 -0.15
-38 0.08
-39 0.28
-4 -0.57
-40 0.28
-46 0.27
-47 0.15
-48 0.15
-49 0.4
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-54 0.36
-56 0.15
-6 -0.53
-61 0.45
-62 0.45
-63 0.4
-64 0.4
-7 -0.53
-8 -0.68
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-24
-1 1 acceptor
-1 10 cation
-1 11 cation
-1 11 donor
-1 13 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 1 14 17 21 25 rings
-5 10 15 16 19 20 rings
-5 11 18 23 26 27 rings
-5 12 22 24 28 29 rings
-6 15 16 18 22 23 24 rings
-6 19 20 30 31 32 34 rings
-6 26 27 33 35 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-209
-
-> <PUBCHEM_CONFORMER_ID>
-02A4CFEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-153.965
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-122.295
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17906453230335621461
-10074138 170 18124292047137360202
-10190108 129 17906492907201122169
-10290309 65 18339080384886474414
-10411042 1 17761773267035174118
-10930396 42 18124851668512583832
-1100329 8 18193844970693003325
-11115154 58 16911693531527402079
-11135926 11 18337105671410977981
-11136131 41 18189330165280388115
-12202916 173 18114187475713273755
-13140716 1 18122061168125301444
-138480 1 17185594616388220406
-13911987 19 18334577971192493213
-140371 6 18115610166297086461
-14068700 686 18337955575901669141
-14790565 3 18410301272077199964
-14866123 147 18267021833040028758
-15200665 1 18337112379706633306
-15230672 131 18265051333470352726
-15320467 1 18410017632563553087
-15400415 2 18266455417865787708
-15439362 3 17544189381431633516
-15815584 197 18195555686791122359
-15927050 60 18124872365542783678
-15950262 2 15768679536612416571
-16728300 4 17677873670366535538
-19311894 1 18193833966944989030
-19591789 44 18410301298073558183
-20028762 73 18200037369137305527
-20775438 99 17047074255055749783
-21033648 29 18271228449281162672
-21133410 127 17609501523832355036
-21133410 32 14905892848813548692
-21703447 108 18122063105297976627
-22223350 30 17983574396972260952
-22311459 1 18410295839623961644
-23559900 14 17617654359021273823
-255183 313 18199199540876019915
-283562 15 18342175523389233105
-3178227 256 18264787617744879371
-3383291 50 18410571790950859170
-3882209 13 17334467889135187606
-3886686 26 17982161533031157441
-4403749 210 18335691720616483172
-469060 322 18338254682073104017
-5104073 3 18266740177901285744
-5171179 24 17906744604763887731
-5265222 85 18411427215909310988
-6004065 56 18338796836342691637
-9896288 288 18339366249262356464
-9961470 85 17910666889268702625
-9981440 41 18336264531181099129
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.43
-12.5
-8.27
-1.05
-12.29
-8.69
--0.58
--8.2
--5.15
--4.29
-0.97
-0.37
--0.4
-2.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1708.534
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335012.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335012.sdf
deleted file mode 100644
index d95edb669de74e272d617b58ec5c273e038d0ee7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335012.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-44352860
-  -OEChem-10062121583D
-
- 72 80  0     1  0  0  0  0  0999 V2000
-    0.0303   -0.1163    2.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1698    0.5591   -0.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0288   -1.8260   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5669    1.3523    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8026    1.4786    0.9230 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0954   -1.5074    0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5429   -0.6929    0.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1871    0.5015   -1.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9892   -0.9921   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3649    1.0259    1.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5939    0.7743    0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0442   -1.3590    1.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3518   -0.4656    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4103   -1.6647    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8958    0.7909    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0312   -0.6284    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9968    1.5078   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2525   -1.1231   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0813    2.7776    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7646    1.9817    2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6577   -2.7393    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4004    2.8362   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1902    1.0181   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3076   -0.3631   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9245   -2.5499   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3828    1.6553   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2781    3.9370    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5876   -0.7058   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1393   -4.0339    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8943    4.0917   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6176   -1.9770   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6249   -3.7144   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5724    0.2607    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2264    0.7913   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8002    5.1524    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0988    5.2351   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8680   -5.1468    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0964   -4.9907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7659   -0.0494   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8275    0.2800   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8635   -0.6791    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9686   -0.0259   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0125   -0.6565   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2049    1.6825    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1179   -2.0971    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6838   -0.3127    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8502   -2.5101    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2168   -2.0176    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4355    1.4770    3.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2850    2.8810    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1152    2.2891    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1325    2.1972   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9390    2.2833   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7543    3.9118    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1775   -4.1781    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8961    4.1712   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8235   -2.0811   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5512   -2.0973   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5954   -2.7978    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5886   -3.6415   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0953    0.5648   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7485    1.1576   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9122    1.5847   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7258   -0.1244   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1751    6.0414    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4918    6.1863   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4668   -6.1432    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6558   -5.8645   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0015    0.7814   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8738   -0.9612    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0395    0.2231   -3.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9247   -0.9161   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 33  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 43  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 54  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 67  1  0  0  0  0
- 38 68  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 42  2  0  0  0  0
- 40 69  1  0  0  0  0
- 41 70  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 71  1  0  0  0  0
- 43 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352860
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-4
-5
-3
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 0.16
-42 -0.15
-43 0.16
-5 -0.04
-54 0.15
-55 0.15
-56 0.15
-6 -0.04
-60 0.15
-61 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-72 0.15
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-1 9 acceptor
-5 5 15 17 19 22 rings
-5 6 16 18 21 25 rings
-5 8 23 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 21 25 29 32 37 38 rings
-6 9 39 40 41 42 43 rings
-7 1 5 6 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C55C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-205.4881
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.234
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18056755434602049387
-10675989 125 18339924921676303585
-10693767 8 18201721717539423430
-10930396 42 18268409366535126416
-11115154 58 17917715682642377729
-11135926 11 18337686251471919634
-11377469 6 17917992737549133345
-11445158 3 17321881659230968104
-11513181 2 17764605226577915542
-12608794 3 17904729483834656116
-1361 2 18411138077608384256
-13636023 20 18342172215979013600
-13911987 19 18190203298567628156
-14068700 675 18060142011903862424
-14117953 113 18410295839840115900
-14415360 78 18192708075807371292
-15082195 135 18338790213049934363
-15183329 4 18411136935853900281
-15324884 4 17608388052779462488
-15328829 1 17703249342606024891
-15439362 3 18123190379304872812
-15444296 8 17550679815733921286
-15484559 13 18410853283013097646
-15927050 60 17544493959833111228
-15950262 2 15358846567716580558
-19319366 153 18128526249220140573
-20775438 99 17912630599665403276
-21133410 171 17392165474820572075
-22121540 332 17459164375236271949
-23522609 53 17916607353514782201
-23559900 14 18339360893791293625
-23569914 152 17472383610759249927
-24771293 8 18272370897739097416
-24771750 20 17972050389953192445
-3388396 114 18265350417179279606
-3504750 166 16460220359715933650
-376196 1 17898279765499614609
-3882209 13 17828184520734913762
-4015057 19 18335144142492926451
-4353968 344 18124042231151111174
-45266715 3 18271804666430024800
-46194498 28 18260817182040215607
-57527452 28 15985116214449383876
-6004065 56 18411981403438760936
-6058803 2 17840040541515458202
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-836.54
-15.11
-6.28
-1.84
-29.9
-0.65
--0.2
--4.32
-12.35
--9.67
--0.32
-1.45
-0.28
--0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1926.28
-
-> <PUBCHEM_SHAPE_VOLUME>
-426.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335020.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335020.sdf
deleted file mode 100644
index 8d1dcff163b7bccd17bb29544b59a7ab0228ee95..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335020.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-10483429
-  -OEChem-10062121583D
-
- 72 80  0     1  0  0  0  0  0999 V2000
-    0.1287   -0.2593   -2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3079    0.5404    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5728    2.6268    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9361   -1.9562    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6297    1.3381   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6823    1.3615   -0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9324   -1.6211   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6965   -0.7180   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0923    0.3680    1.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4961    0.9110   -1.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7292    0.7109   -0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.5052   -0.5346   -1.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2169   -1.4797   -1.7379 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5788   -1.7421   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7809    0.6786   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8954   -0.7453   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9079    1.4037    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8749    1.8439   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1230   -1.2489    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9707    2.6645   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4795   -2.8532   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3057    2.7360   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7655   -2.6705    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0982    0.8712    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2067   -0.5026    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1552    3.8167   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9316   -4.1433   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7890    4.0097    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7852   -1.9746    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3146    1.4449    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4966   -0.8393    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4559   -3.8351    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6862    0.2795   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4161    0.3682    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6726    5.0450   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9812    5.1461    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6511   -5.2571   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8986   -5.1067    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8838    0.0769    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9918   -0.5525   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8829    0.5194    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1271   -0.7443    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0184    0.3276    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1404   -0.3043    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3247    1.6284   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8364   -0.4162   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0805   -2.2440   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0390   -2.6143   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3534   -2.0347   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5664    1.3388   -3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0098    2.1063   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3640    2.7692   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8856    3.7733   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0453   -4.2833   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7946    4.1258    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0118   -2.7693   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9188   -2.2779    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6232   -1.9593    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4337   -3.7647    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2239    1.0581    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5995   -0.6402    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0409    0.7930    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0127    0.4553    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0379    5.9269   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3758    6.1064    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2274   -6.2502   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4503   -5.9812    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9889   -0.8984   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0395    1.0322    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0008   -1.2362    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0311    0.6744    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0248   -0.4526    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 31  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 63  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 28  2  0  0  0  0
- 23 32  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 35  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 37  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 66  1  0  0  0  0
- 38 67  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 68  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 69  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 70  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 71  1  0  0  0  0
- 44 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10483429
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-1
-3
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.56
-10 0.54
-11 0.28
-12 0.3
-13 0.54
-15 -0.05
-16 -0.05
-17 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-21 -0.15
-24 0.09
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.3
-3 -0.57
-30 0.54
-31 0.54
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-59 0.15
-6 -0.04
-63 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-8 -0.66
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 20 22 rings
-5 7 16 19 21 23 rings
-5 9 24 25 30 31 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 19 24 25 rings
-6 20 22 26 28 35 36 rings
-6 21 23 27 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 1 6 7 10 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009FF6E500000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-230.7584
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.228
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18412536626408068826
-10290309 65 18195525887790843518
-10319926 262 18343022229305585182
-10930396 42 18269254868104155640
-1100329 8 18194415596243398079
-11456790 92 18115322167681291619
-12717326 150 15938906936480004946
-12788726 201 18189641430133679364
-13140716 1 18267313212426725309
-14068700 675 17967536791452188688
-14394314 77 18410296878837307185
-14400156 162 18265055730472021922
-14705955 166 17846502482805172601
-14856354 85 18410852205308297614
-15320294 125 18040998427420733855
-15324884 4 17415034402082108495
-15328829 1 17531828917194445846
-15351339 4 17544774772773760652
-15439362 3 17256239346221709933
-15950262 2 15481570585212104443
-16114785 44 18268976605810493789
-16728300 4 17750224833998731331
-21033648 29 18272377442778126099
-22122407 14 16056603192064837346
-23522609 53 17823719606193723228
-24771293 8 18202008686427931065
-3383291 50 18410857689686518595
-3418910 222 18191014811633706816
-3504750 166 18262785308102114010
-3882209 13 17840006770404478495
-3886686 26 18269833275945639881
-392239 28 18335425690003974336
-4403749 210 18336540508616008004
-563151 248 18187366532408207538
-6004065 56 18341896312434878429
-6058803 2 17827093001618431741
-6700243 42 17840624631661953214
-9896288 288 18264770960986349896
-9961470 85 17615692830541702197
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-856.23
-15.7
-6.25
-1.8
-30.69
-0.33
-0.27
-2.08
--12.61
--9.85
-0.24
-1.63
--0.34
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1981.535
-
-> <PUBCHEM_SHAPE_VOLUME>
-434.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335648.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335648.sdf
deleted file mode 100644
index b2bed500d87e17745c970f69d8178122f2208860..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335648.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-44353115
-  -OEChem-10062121583D
-
- 68 75  0     1  0  0  0  0  0999 V2000
-   -1.5176   -0.5898    1.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4323    0.4073   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3819   -0.8356   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4421   -1.5243   -0.8651 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.7721    1.2527    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0969   -1.6159    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1087    1.4873   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4937   -1.1974    0.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.9530    0.5605    1.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.9914    0.2337    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3224   -2.1657    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2258   -1.7419    1.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.5057    0.8162    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9198   -0.5465    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6536    1.3353    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5429    1.7684    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6698    2.6105    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3158   -0.7587    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9503   -2.6925    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6859   -1.8984   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3475   -0.3250   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3364   -2.7092   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6921    2.9530    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8908    1.5493   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2604   -2.2258    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2804    0.2192   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0380    2.4424   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6727    3.5949    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6603   -4.0726    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7025    0.1675   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0042    4.3069   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3693    1.7802   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2467   -3.2068   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3232    4.9155   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0007    5.2731   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6659   -4.9971    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9446   -4.5710   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0335   -1.2922    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8248    0.9349    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6480   -3.1816    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8319   -2.2426   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1412   -2.5376    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9250    1.6790    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3534    0.6798    2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2311    2.1986    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4341   -1.9413   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9278   -1.1878   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2824   -2.9122   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1601   -0.6822   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7777    0.0456   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8063    0.4425   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0084   -2.9244   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7098   -3.5797   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9117   -2.4267    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8813    2.9926   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3005    3.1110    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7119    3.4045    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3368   -4.4275    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0326    4.6029   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7315    1.7648   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3564    2.1285   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1382    2.4063   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2604   -2.9205   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0594    1.7517   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0992    5.6746   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2592    6.3049   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4417   -6.0599    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7206   -5.2998   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 64  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 23  1  0  0  0  0
- 17 28  2  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 29  2  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 22 54  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 33  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 58  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  CHG  1   4   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44353115
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.28
-12 0.54
-13 -0.05
-14 -0.05
-16 -0.01
-17 -0.15
-18 -0.01
-19 -0.15
-2 -0.56
-20 0.5
-21 0.5
-22 0.5
-24 -0.14
-26 0.09
-27 0.44
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.54
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -1.01
-5 -0.04
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-63 0.15
-64 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.73
-8 0.5
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 5 13 16 17 23 rings
-5 6 14 18 19 25 rings
-5 7 24 26 27 30 rings
-6 1 8 9 10 11 12 rings
-6 13 14 16 18 24 26 rings
-6 17 23 28 31 34 35 rings
-6 19 25 29 33 36 37 rings
-7 1 5 6 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C65B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-219.2201
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.071
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18408880724380957724
-10693767 8 18130498746978810511
-1100329 8 17762909057797388722
-11115154 58 17846488276134394713
-11135609 187 18266459991287981081
-11227688 84 18265923335272493434
-11445158 3 17247556919983204921
-11513181 2 17765996099637376950
-12553582 1 18336272309409330112
-12788726 201 18263635174154579561
-13140716 1 18267606730618776360
-1361 2 18122901199171624463
-13642711 20 18266444572275813223
-13911987 19 18190191259362996804
-14068700 675 17987516077411616609
-14537116 161 17618169081547144085
-15320467 1 18194402427177446703
-15324884 4 17319571680391183769
-15420108 30 17769400248326469009
-15484559 13 18267850860575734647
-15927050 60 17978518533897627556
-16728300 4 17536549103126430138
-18681886 176 18195239138736673042
-19319366 153 17767962400871112607
-19591789 44 18338527447040150074
-19930381 70 18409727387200131899
-20764821 26 18263934250101863196
-20775438 99 17762571232982163189
-21133410 171 17469268792449087595
-21857420 4 17041692909698437455
-22113638 7 18195526132661793654
-23559900 14 17692815200017188616
-238 59 17903318792966831959
-24771750 20 17899704745760407221
-266924 87 18337392643417942606
-283562 15 18413395336832587272
-3027735 51 18411136913640657096
-3380486 145 18263943067664817705
-3882209 13 17830700233003102754
-4353968 344 18341612556888790142
-463206 1 18338795735992761855
-469060 322 18411704300353506425
-484989 97 17688030129708269267
-57527452 28 15409510967827783655
-57527585 103 17314820436600837657
-70251023 43 18192992613169363363
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.91
-8.51
-7.14
-1.29
-0.06
-2.04
--0.12
--4.43
-3.43
--2.12
-0.37
-1.5
--0.08
--1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1662.155
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335718.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335718.sdf
deleted file mode 100644
index bb0e556869343bf9f284b547af7ffb6819a00ce3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335718.sdf
+++ /dev/null
@@ -1,353 +0,0 @@
-44352929
-  -OEChem-10062121583D
-
- 80 87  0     1  0  0  0  0  0999 V2000
-   -0.5112    1.1509    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0364    0.5863    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7056   -0.7097   -1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8187   -1.3817   -2.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2950   -0.6762    1.6991 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6817    1.4709    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3319    1.5434   -0.1884 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.4818   -3.2873   -2.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6489    0.3663    2.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.8267    1.2830    2.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.4900    2.2222    1.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8848    2.1112    1.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2391    3.0021    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7694   -0.8165    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7127    0.1981    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9814   -2.0660    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7364   -0.1871   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9449   -0.2298    4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9458   -1.9175    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7523    2.0681    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1897   -2.7560    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9889   -2.4282   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9052   -1.4345   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3991    1.1204   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6350    1.1559   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2994   -3.6759   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6162    2.3919   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1565   -2.4112    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8700   -1.9734   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2116    3.3999    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6646   -4.0672    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5340    0.4446   -2.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.5156    1.5760   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1734    1.3916    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5921   -3.7066    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8516   -4.5315    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3144    3.7981   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9605    2.8978   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8912    0.0298   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8027    1.2388   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1649    0.8058   -3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0588    2.0031   -3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9985    1.9380    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2834    2.9752    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5772    2.7688    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5415    3.6303    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1048    3.7473    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2021   -0.9900    4.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8788    0.5487    4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9387   -0.6683    4.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1293    0.4179   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2811    2.0359   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5106   -3.9416   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5487   -4.5123   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4273    1.8649   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1719    3.3083   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3976    2.6684   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7886   -1.8038    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7170    4.1237    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1063   -4.7263   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0759    1.0922   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0504    0.9085   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9779   -3.9083   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0655    0.7930    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1952    1.6746    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2161    2.2821    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5256   -4.0652    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1984   -5.5367    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6668    4.8239   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8184    3.2184   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7348   -0.5153   -3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3780   -0.6819   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9764    1.7905   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3209    1.9260   -3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6313   -1.1214   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6609    0.1457   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0316    0.2337   -4.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6046    2.6663   -4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0266    1.6706   -4.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2391    2.5809   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 32  1  0  0  0  0
-  3 75  1  0  0  0  0
-  4 29  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 30  2  0  0  0  0
- 21 31  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 33  2  0  0  0  0
- 25 32  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 58  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 39  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 71  1  0  0  0  0
- 39 72  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 73  1  0  0  0  0
- 40 74  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 76  1  0  0  0  0
- 41 77  1  0  0  0  0
- 42 78  1  0  0  0  0
- 42 79  1  0  0  0  0
- 42 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352929
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-9
-18
-5
-7
-1
-15
-12
-8
-10
-16
-17
-14
-6
-13
-11
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.28
-11 0.27
-12 0.54
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-19 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.27
-26 0.44
-27 0.27
-28 -0.15
-29 0.54
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.28
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.57
-5 -0.04
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-62 0.15
-63 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.81
-70 0.15
-75 0.4
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 42 hydrophobe
-1 5 cation
-1 6 cation
-1 7 cation
-1 8 donor
-5 5 14 16 19 21 rings
-5 6 15 17 20 24 rings
-5 8 22 23 26 29 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 19 21 28 31 35 36 rings
-6 20 24 30 33 37 38 rings
-7 1 5 6 9 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5A100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-173.3811
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.513
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18120114998833539051
-10675989 125 17762575824649965093
-1100329 8 17840556255671960219
-11285246 1 18195818585348021142
-11513181 2 17700377417659812703
-12156800 1 17774434963277028062
-12422481 6 17465900966867956008
-12608794 3 17615738228192761008
-12788726 201 18049149257895012181
-13140716 1 17624367015148702459
-133893 2 17096349696765404251
-14659021 117 18048897474222294060
-14790565 3 17411314544002388809
-19309040 13 17824847571336919357
-20642791 178 18190738631406802879
-20764821 26 18055325017387342211
-20905425 154 17914587640200238283
-22122407 14 15647872878290656332
-484985 159 16914014402492560940
-513532 50 17058336273016789505
-57527306 92 14225670732376219373
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.94
-9.55
-5.4
-3.99
-7.24
-4.03
--0.08
--8.25
-12.42
--1.57
-0.33
-4.98
--0.62
--4.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1841.838
-
-> <PUBCHEM_SHAPE_VOLUME>
-432.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335931.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335931.sdf
deleted file mode 100644
index 0c3068658e579260946eb1c689a86c81acff98e9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335931.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-44352816
-  -OEChem-10062121583D
-
- 83 90  0     1  0  0  0  0  0999 V2000
-    0.9615   -0.8225    2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6623   -0.1781   -0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8103    0.0770   -1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9721   -0.7561    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6581   -0.1724   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7816   -0.0796   -1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0441    1.1250    1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2706   -1.5667    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4075   -2.2683    0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2012    2.3289   -1.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0135   -1.6724   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1546    0.2179    1.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0080   -0.2981    0.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.2280   -1.9207    1.6128 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2852   -1.7690    1.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0207   -2.5713    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2516    0.9055    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8301   -0.3738    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0068    2.0188    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0841   -0.3517   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8518    2.4913    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4230    0.8253    3.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1621   -2.4860    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0280    3.0533    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2413    2.0238   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7915    0.7730   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2396   -1.8077   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1059    3.0965   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2754    3.3103    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0520    0.9567   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1055   -3.8955    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0537    4.4481    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1269   -3.3968   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2347   -2.6110   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6954   -1.7052    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8168   -0.1848   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2115    4.6785    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9442    5.2465    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1100   -4.6397   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1627   -4.0066   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7609   -2.3500   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4239   -0.5919   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2047    0.9455   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5758    1.2459   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3354    0.5693   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2672    2.1391   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8720    0.3480    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
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-   -1.5532   -1.8742    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
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- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 40  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 41  1  0  0  0  0
- 36 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 70  1  0  0  0  0
- 40 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 41 73  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 45  1  0  0  0  0
- 43 46  1  0  0  0  0
- 44 75  1  0  0  0  0
- 44 76  1  0  0  0  0
- 44 77  1  0  0  0  0
- 45 78  1  0  0  0  0
- 45 79  1  0  0  0  0
- 45 80  1  0  0  0  0
- 46 81  1  0  0  0  0
- 46 82  1  0  0  0  0
- 46 83  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352816
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-12
-19
-11
-9
-16
-21
-27
-20
-5
-17
-4
-18
-6
-8
-25
-7
-2
-22
-13
-3
-23
-14
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.56
-10 -0.73
-11 -0.73
-12 0.54
-13 0.28
-14 0.54
-15 0.3
-17 -0.05
-18 -0.05
-19 -0.01
-2 -0.56
-20 -0.01
-21 -0.15
-23 -0.15
-25 -0.14
-26 0.09
-28 0.44
-29 -0.15
-3 -0.57
-30 0.54
-31 -0.15
-32 -0.15
-33 0.3
-34 -0.15
-35 0.57
-36 0.28
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 -0.15
-41 0.36
-42 0.78
-43 0.28
-5 -0.43
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-63 0.15
-64 0.37
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-74 0.37
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-4 43 44 45 46 hydrophobe
-5 10 25 26 28 30 rings
-5 7 17 19 21 24 rings
-5 8 18 20 23 27 rings
-6 1 12 13 14 15 16 rings
-6 17 18 19 20 25 26 rings
-6 21 24 29 32 37 38 rings
-6 23 27 31 34 39 40 rings
-7 1 7 8 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C53000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-206.4768
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.305
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18410858762974324041
-10675989 125 18407760331044156026
-10721379 63 17386555865511593266
-10816530 90 18261103076295433729
-11115154 58 17847067675179765777
-11621639 179 18188479200032377749
-11720765 8 18273208711997006041
-13911987 19 17975721660006167772
-13944108 23 18334010618323008668
-14068700 686 17688024632635044051
-14537116 161 18338223896073872301
-15082195 135 18412825780897029481
-15183329 4 18342460352871915539
-15198563 99 18124604080410489532
-15351339 4 18334856069892528552
-15444296 9 17894900846277367612
-15484559 13 18341896355047512934
-15530120 55 17628337579686236269
-15950262 2 15504639679467077756
-19311894 1 17400080777898870670
-21987483 16 10087340241638544493
-23559900 14 18055920045707641027
-24771750 20 17686074076799089124
-3882209 13 18190728744988479170
-4066623 53 18268986501303977252
-4144715 1 18188777266557618251
-4353968 344 18269855146947636102
-508180 173 18337392763677631825
-5776283 40 18261958556588222517
-6086070 43 18271524303754729283
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-886.54
-19.38
-6.18
-1.94
-48.22
-2.78
--0.49
-0.1
-16.56
--7.7
--0.2
-0.49
-0.28
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1995.112
-
-> <PUBCHEM_SHAPE_VOLUME>
-466.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL335932.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL335932.sdf
deleted file mode 100644
index 27014fc5d502a84a75ddbe334599fcdc3ddbcf02..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL335932.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-44352817
-  -OEChem-10062121583D
-
- 66 73  0     1  0  0  0  0  0999 V2000
-   -4.9296   -0.1444    1.2471 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7112    1.2787   -0.2210 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8669   -0.4804    0.3209 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8184   -0.4684    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5136    0.1664   -1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0230   -0.9110   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4681   -0.8164   -2.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0667    1.3178    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7503   -1.5691    0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7812   -1.5270   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7972    1.4161   -0.7728 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2557    0.6321    1.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2208    0.2289    0.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.5442   -1.6663    1.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.8218   -1.1462    0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.6875   -2.1625    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2013    0.8536    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5879   -0.5187    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2525    1.7799    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9724   -0.7633    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0581    2.6688    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0315    1.4391    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5788   -2.6658    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4253    2.9812    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5912    1.5302   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9519    0.1919   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8884   -2.2288    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7503    2.3953   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9238    3.6731    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3666    0.1069   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2668   -4.0397    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7632    4.3251   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4828   -2.7627   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8491   -3.2326   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9529   -0.8259   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3974    0.2685   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5491    4.9831   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7803    5.3116   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2477   -4.9872    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5245   -4.5900   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6037   -0.0416    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9890    1.0067   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4097   -2.4105    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2988   -1.1785    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0633   -3.1027    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2429   -2.4162   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3479    1.8612    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7226    0.7877    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6332    2.2517    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5882    2.9384   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0414    3.0674    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9787    3.4545    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2712   -4.3722    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7956    4.5968   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5689   -2.6877   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2924   -2.9760   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4533   -3.6120   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8607   -2.9694   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7488    1.6579   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8346    0.7840   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2752    0.8921   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6450   -0.6990   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3135    5.7508   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0576    6.3339   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0060   -6.0449    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2814   -5.3365   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 41  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 30  2  0  0  0  0
-  7 35  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 59  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 32  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 52  1  0  0  0  0
- 31 39  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 40  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 41  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 65  1  0  0  0  0
- 40 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352817
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.34
-10 -0.66
-11 -0.73
-12 0.54
-13 0.28
-14 0.54
-15 0.3
-17 -0.05
-18 -0.05
-19 -0.01
-2 -0.34
-20 -0.01
-21 -0.15
-23 -0.15
-25 -0.14
-26 0.09
-28 0.44
-29 -0.15
-3 -0.34
-30 0.54
-31 -0.15
-32 -0.15
-33 0.3
-34 -0.15
-35 0.57
-36 0.28
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.56
-40 -0.15
-41 1.08
-5 -0.56
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-59 0.37
-6 -0.57
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.57
-8 -0.04
-9 -0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 9 cation
-5 11 25 26 28 30 rings
-5 8 17 19 21 24 rings
-5 9 18 20 23 27 rings
-6 17 18 19 20 25 26 rings
-6 21 24 29 32 37 38 rings
-6 23 27 31 34 39 40 rings
-6 4 12 13 14 15 16 rings
-7 4 8 9 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C53100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-191.9179
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.08
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18409168835873295062
-10930396 42 18053070061332449520
-1100329 8 17762912356706824944
-11115154 58 17846492661111439921
-11135609 187 18338237184365354928
-11135926 11 18410287021544484446
-11445158 3 17392518714479307289
-11513181 2 18053108315988767998
-12788726 201 18263075535536404624
-13140716 1 18196114302895831992
-1361 2 18339078314791436936
-13690498 29 17909849643065349062
-13911987 19 18189910867018666612
-14068700 675 18131348652460895256
-14415360 78 18048586320325690628
-14681490 219 18409729521624733420
-14790565 3 18193280916801150532
-15320467 1 18410294722088192188
-15324884 4 17319010929139206169
-15328829 1 17774741804731100435
-15420108 30 17769398031838605097
-15439362 3 17978791538456058225
-15444296 8 17767127505819407198
-15484559 13 18339912831385667326
-15840311 113 18189623735928865869
-15927050 60 17905899072412266076
-19319366 153 17984143936106835121
-20642791 105 16539601350188032976
-20775438 99 17762288653729560437
-23559900 14 18196368336835754393
-24771293 8 18128525167173829800
-24771750 20 17827090798411550085
-3882209 13 17757240736223300282
-4353968 344 18268714914608559830
-4394409 98 18044389437951963332
-463206 1 18337952393415487390
-6004065 56 18268140049234034896
-70251023 43 18192997015152353626
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-778.54
-11.1
-6.6
-1.36
-7.51
-2.25
-0.09
--3.62
-3.77
--5.7
-0.18
-1.59
--0.13
--1.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1788.82
-
-> <PUBCHEM_SHAPE_VOLUME>
-403.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL336192.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL336192.sdf
deleted file mode 100644
index 261172967ae247f806195f6d01438d835c5b9d47..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL336192.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-44352843
-  -OEChem-10062121583D
-
- 79 87  0     1  0  0  0  0  0999 V2000
-    1.2240    0.0147    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3583    0.6439   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5322   -2.1335   -2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4680    1.6619    1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6976   -0.1685   -2.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6459   -1.0146   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8493    1.5146    0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9995   -1.4815    0.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6169   -0.4486    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7697    0.1753   -2.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7779    1.1481    1.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5780    0.9275    1.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0019   -1.2447    2.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.3188   -0.2552    1.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.4517   -1.5023    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8328    0.7560    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8991   -0.6683    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8699    1.3943   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9982   -1.2457   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1210    2.7811    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5873    2.1626    2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4504   -2.7519    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3521    2.7535   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9548    0.8266   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0062   -0.5583   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6238   -2.6494   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0750    1.3798   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3800    3.9794    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1702   -0.9872   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9087   -4.0101    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8365    3.9662   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8483   -1.7511    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2064   -3.8615   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6029    0.5528    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5221    0.8972   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8888    5.1502   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1107    5.1501   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5202   -5.1725    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6555   -5.1009   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9102    0.2761    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9373   -0.2806    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1221    0.5708   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1762   -0.5429    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3610    0.3085   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3880   -0.2484   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6795   -0.5225   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9194   -0.3905   -3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1384    1.8657    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2404   -1.9619    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4950   -0.0495    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8488   -2.3047    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4190   -1.8999    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    1.7177    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0671    3.0751    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5527    2.4448    3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7238    1.9015   -2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7520    2.0027   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4037    4.0183    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0187   -4.0881    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7727    3.9800   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8544   -1.8427    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7629   -2.5462    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1716   -1.9216   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0940   -3.8550   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6078    0.1764   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1613    1.2062   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1203    1.7352   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0998   -0.0022   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3134    6.0699   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4940    6.0673   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1008   -6.1410    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1237   -6.0129   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7821   -0.5143    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3392    1.0134   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9627   -0.9772    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4810    0.5560   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7763   -0.0606   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7286    0.1935   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1665   -1.4562   -3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 34  2  0  0  0  0
-  5 46  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 46  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 65  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 49  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 31  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 33  2  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 58  1  0  0  0  0
- 30 38  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 39  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 40  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
- 35 68  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 71  1  0  0  0  0
- 39 72  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  1  0  0  0  0
- 41 73  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 74  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 75  1  0  0  0  0
- 44 45  1  0  0  0  0
- 44 76  1  0  0  0  0
- 45 46  1  0  0  0  0
- 47 77  1  0  0  0  0
- 47 78  1  0  0  0  0
- 47 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352843
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-3
-5
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.56
-10 -0.73
-11 0.54
-12 0.28
-13 0.54
-14 0.3
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-22 -0.15
-24 -0.14
-25 0.09
-27 0.44
-28 -0.15
-29 0.54
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.3
-33 -0.15
-34 0.54
-35 0.28
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.09
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.09
-46 0.63
-47 0.28
-5 -0.43
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-64 0.15
-65 0.37
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-5 10 24 25 27 29 rings
-5 7 16 18 20 23 rings
-5 8 17 19 22 26 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 19 24 25 rings
-6 20 23 28 31 36 37 rings
-6 22 26 30 33 38 39 rings
-6 40 41 42 43 44 45 rings
-7 1 7 8 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-47
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C54B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-219.5497
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.234
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17896586307487868325
-10622 236 18056199077148978299
-10675989 125 18339371854484854528
-10693767 8 18129109939887555038
-11115154 58 17988935435565819017
-11181472 205 18410570645076026821
-11386260 185 18337388352904844381
-12047536 79 7925094545996771815
-1361 2 18410585002354469362
-13911987 19 18045816522777644924
-14068700 675 18059585633593282416
-14117953 113 18409740578015349964
-14415360 78 18192435388671332300
-15082195 135 18410572903152548083
-15324884 4 17536621825523839168
-15439362 3 18122636217287081780
-15444296 8 17404882358046433918
-15484559 13 18410014347351837094
-15950262 2 15070907575268586070
-19319366 153 18272086166517338160
-21133410 127 17250626841852281068
-22121540 332 17386268948789784189
-23522609 53 17845116051105242873
-23559900 14 18340494468382662304
-24771750 20 17899721207937470764
-255183 451 18198625440997360007
-3388396 114 18120399587597722358
-3504750 166 16459380333143464818
-3882209 13 17826787041809451402
-3918712 181 15936403451661739093
-4066623 53 17895750691329756164
-42767 46 17132111343061842711
-4353968 344 18050586045580233638
-57527306 92 15719679861408862524
-57527452 28 15913060789702223772
-6004065 56 18411145757806832480
-9831232 110 18337659851062331415
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-912.1
-21.3
-5.85
-2.37
-63.48
-0.01
--0.28
-5.51
--21.32
--13.17
--0.02
-1.98
--0.21
--0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2086.4
-
-> <PUBCHEM_SHAPE_VOLUME>
-470.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL336626.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL336626.sdf
deleted file mode 100644
index f3322c2ae4ee673e41429718416e513e0eaa1b8e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL336626.sdf
+++ /dev/null
@@ -1,371 +0,0 @@
-44355299
-  -OEChem-10062121583D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0959    0.1207   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5765   -2.9146   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1977   -1.9321    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9465    0.3324    1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5609    2.4810   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8511    3.0581    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5917   -1.2434    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8372    4.6241   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8645   -6.9844   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9264    0.5669    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2838    3.4339   -1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7160    0.2260   -0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6717   -2.3521   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0730    1.0491    0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3224    1.5406    1.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8987   -0.6637   -0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.2086   -1.6587    0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.3850   -1.0120    1.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.1229   -0.3532   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4017    0.0085   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5226    1.0704    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7777    1.6063   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1237   -1.2888   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4801    2.1420   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0057    0.8047    0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.8846    0.9211    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5298   -1.4164    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4070   -0.3693    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5541   -2.8801   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9042    2.4317   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2457   -3.3892   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9642    1.8521    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7759    1.3849   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3814    3.5462    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8336   -0.2955    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7520    3.8094   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5108    4.3600    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6039   -3.8238    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0093   -4.7611   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0479    1.8220   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3573   -5.1893   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0791   -5.6488   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5482    1.8207    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5835    3.1639   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6652   -1.1133   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4151   -1.8369    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0207   -0.2511    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7259   -1.1016   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4238    1.5942    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6047   -2.4564   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8887    2.1110   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8804   -3.4842    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6389   -2.3700    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1077    1.7457   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4625    0.6432   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5713    4.0135    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4064    5.4355    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5120    1.0836    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6160   -3.5034    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9916   -5.1184   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8127    0.8270    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8801    1.0268   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1819   -5.8923   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0430    2.8271   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6229    4.0844   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8157    2.6087    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1274    1.9721   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5269    3.1510   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7665    3.9874   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0771   -7.1310   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8829    0.6073    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9690    4.2939   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 52  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 58  1  0  0  0  0
-  5 33  1  0  0  0  0
-  5 64  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 35  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 50  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 33  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 35  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 36  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 37  2  0  0  0  0
- 34 56  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 57  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 63  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44355299
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-5
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 0.28
-19 0.28
-2 -0.68
-20 -0.05
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.28
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.54
-33 0.28
-34 -0.15
-35 0.54
-36 0.08
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 -0.15
-42 0.08
-43 0.28
-44 0.28
-5 -0.68
-50 0.27
-51 0.15
-52 0.4
-53 0.4
-56 0.15
-57 0.15
-58 0.4
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.15
-64 0.4
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 1 16 17 18 19 rings
-5 12 20 21 22 24 rings
-5 13 23 27 29 31 rings
-5 14 26 28 32 35 rings
-6 20 21 23 26 27 28 rings
-6 22 24 30 34 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-209
-
-> <PUBCHEM_CONFORMER_ID>
-02A4CEE300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-169.8673
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.618
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18270955727209891991
-10050765 1 18051126995872088733
-10190108 129 18195555673441620289
-10290309 65 18411132498736004151
-10906281 52 18410016524873518669
-1100329 8 17906452486704580506
-11062273 19 18052535470362111614
-11135926 11 18410002235227038549
-11136131 41 18263637385978529546
-11445158 3 17750797847123649317
-12058002 1 17460059355609174669
-12677640 9 17909549798613797915
-12788726 201 18190167066070434520
-13140716 1 18339639053037440055
-13757389 114 18051704527107267302
-13911987 19 18264191668697769767
-140371 6 18261402122363602053
-14040221 97 18113899334314557317
-14747282 125 17910123743440833180
-14790565 3 18267022941077456164
-15200665 1 18266457801419078570
-15297060 5 18343024436169351512
-15320467 1 18339637846135480823
-15439362 3 17906165149504647708
-15815584 197 18341347660058775215
-15890870 6 18410853282944188044
-15968369 26 18048020892714007814
-19311894 1 17979346783759818302
-19315958 150 18265617590221459681
-21033648 29 18200018689712274472
-21133410 127 18115025208404305476
-21133410 32 16524192368454908411
-21703447 108 18119808006923210131
-21796203 349 17684400586210926441
-22223350 30 17695907014013800352
-22311459 1 18411695491988147989
-23559900 14 17835790907229800187
-24771750 20 18265341603864164350
-350125 39 18411134762305725112
-4403749 210 18194392514408713185
-4461854 278 18051149261120267003
-5265222 85 18194688287611477468
-6700243 42 17406030665340381412
-6703917 75 18340497729038669676
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-15.67
-7.97
-0.97
-1.48
-10.46
--0.03
--14.67
--1.24
-3.72
-1.98
--0.08
--0.16
-0.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1853.437
-
-> <PUBCHEM_SHAPE_VOLUME>
-430.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL336961.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL336961.sdf
deleted file mode 100644
index cba339fcb884f551db260a36989511259d4fdcba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL336961.sdf
+++ /dev/null
@@ -1,253 +0,0 @@
-6538897
-  -OEChem-10062121583D
-
- 30 33  0     0  0  0  0  0  0999 V2000
-   -5.8430   -0.8518   -0.2024 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    0.8801   -3.5512    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3860    1.6211    0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3012   -1.7899    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3567    1.9042   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3847   -0.5065   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4304    0.5697   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7392   -0.0951   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1203   -1.8146   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7071    1.2423    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8836    0.6428   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7124   -0.4582    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1068   -2.4310    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9933   -0.7283   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8635    1.9787    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1593   -0.0055   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0930    1.3278    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0898   -0.2105    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5949    1.0706    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6930    2.0854   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6093   -1.7059   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7063   -2.5207   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0606    2.5423    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0460   -1.7685   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8119    3.0181    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0069   -2.3743    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0012    1.8870    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7874   -1.0215    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6602    1.2641    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0286    3.1050   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 22  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6538897
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.11
-10 -0.15
-11 0.36
-12 0.12
-13 0.57
-14 -0.15
-15 -0.15
-16 0.11
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.16
-23 0.27
-24 0.15
-25 0.15
-26 0.37
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-4 -0.55
-5 -0.62
-6 -0.18
-7 -0.2
-9 0.24
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 6 7 8 10 rings
-6 5 11 12 18 19 20 rings
-6 8 10 14 15 16 17 rings
-7 4 6 7 9 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0063C69100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.0888
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.88
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18334571373874838375
-10411042 1 17473544651155772499
-10493431 412 18338513161857552168
-10616163 171 18412546526645588447
-10967382 1 18411136917946115308
-1100329 8 18124031496966962921
-11578080 2 17170671073596788775
-12107183 9 17691972557761657257
-12236239 1 18202283601966005629
-12592029 89 18409731746539196730
-12644460 14 18264215716077195938
-12788726 201 17467631941983872834
-13009979 54 17629200399249484106
-13140716 1 18196083567518498042
-13836976 161 18261394485478720212
-138480 1 17905607696850558098
-14178342 30 18123458385426835968
-14223421 5 18264208015422418845
-146900 427 18201726180183952217
-14787075 74 18272651307098973265
-14790565 3 18340211889805480505
-15196674 1 18340769256358685733
-15442244 35 17979919302493673649
-15536298 74 18272090444399548062
-15927050 60 17190382422707741069
-16945 1 18192708947410801580
-17492 89 18268148661160778847
-19591789 44 18340205292534513198
-19784866 9 18412826858802114129
-200 152 18342734131272727309
-20028762 73 18343295947076032878
-20157964 124 18265328414130731437
-20645477 70 18261669294502806187
-21267235 1 18412834581063576391
-21421861 104 18045221540050697409
-21501502 16 18269556040291196617
-21524375 3 18343303690769172180
-21623969 137 18261688064285655691
-22854114 111 18410014299441935012
-23366157 5 18043819688442702350
-23402539 116 18201432635753261508
-23463225 33 18339642239570643469
-23559900 14 18052814750299264863
-25147074 1 18058724694613902689
-2871803 45 18411417310944534375
-33824 294 18407759231137155498
-34934 24 18342454808148335581
-350125 39 18410854378092250564
-42630746 31 18412545413848021895
-4340502 62 17749110006786466507
-43471831 8 18409728435119502114
-4409770 3 14523081713493757605
-474 4 18334860523604594504
-474229 33 18339363066981324503
-5104073 3 18339925913913352529
-5312544 6 18335983163631097220
-5486654 2 18339364187904394487
-59755656 215 18272097088671835486
-6138700 20 18268156349558336582
-6333272 397 18410293627045695954
-633830 44 18343305855395935436
-7097593 13 17687748238208901755
-7364860 26 18198064681624738334
-8272917 22 18338520729067441471
-9709674 26 18337961090982666043
-9999458 23 18334577953848989270
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.72
-9.61
-2.72
-0.71
-6.02
-1.55
--0.03
--2.12
-0.02
--1.21
-0.34
-0.07
-0.09
--0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-884.013
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL337026.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL337026.sdf
deleted file mode 100644
index cdf0b6bb489d0096a558c065d7457b81e5d87eda..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL337026.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-9869773
-  -OEChem-10062121583D
-
- 60 67  0     1  0  0  0  0  0999 V2000
-   -1.1391    1.9600   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9547    1.4514    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9535   -4.8267    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6448   -2.0866    0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6152   -0.0343   -0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8055    1.7312   -0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4469    1.8678    1.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0177   -3.7532    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1717    1.2182   -1.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.8914    2.1161   -0.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2311    2.6431   -0.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.9634    2.7813    0.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8449    3.4814    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3174   -0.4659   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8383    0.3758   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0374   -1.8674   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1049   -0.2914   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3287   -1.2223   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1267    0.9528   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1451    2.0816   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4284   -2.3106   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9359    0.9173   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2064   -2.4670    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3164   -1.6511    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7223   -1.4610   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7323    3.3646   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9888   -3.5914    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6517   -3.8343    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4942   -2.4716    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3277    1.1069    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6460    2.5854    2.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7312    2.3535    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2245   -2.7383   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3670   -3.7973    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1060    3.4984   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8964    2.3834    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3375    2.9385   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2626    3.3508   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5231    3.5661    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3145    4.3490   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0748    3.9186    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1142    0.5960   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2882    1.8737   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6917    0.2294   -3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8881    1.1271    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4440   -0.6678   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1301    4.2531   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3518   -4.4477    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9845    0.2633    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3511    2.8382    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4949    1.9336    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1438    3.4888    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9519    3.2806    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2530    2.5615    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6835    1.8610    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6121   -4.5564    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2991   -2.8958    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7619   -4.7893    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5572    4.4867   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9657    2.4986    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 29  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 21  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 27  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 33  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 35  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 34  1  0  0  0  0
- 27 48  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9869773
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.28
-11 0.54
-12 0.27
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.15
-23 0.09
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.54
-29 0.54
-3 -0.57
-30 -0.15
-31 0.27
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.57
-45 0.36
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-7 -0.9
-8 -0.49
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-5 5 14 16 18 21 rings
-5 6 15 17 20 22 rings
-5 8 23 24 28 29 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 23 24 rings
-6 18 21 25 27 33 34 rings
-6 20 22 26 30 35 36 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009699CD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-159.4332
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.391
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18342739646010910823
-10190108 129 17974324119722055059
-10290309 65 18048866696534305172
-10675989 125 18263064558138059719
-1100329 8 18338798884002770787
-11513181 2 18130794489878992294
-12553582 1 17977659810757870030
-12788726 201 17835540579588568132
-13140716 1 18410293596965198182
-140371 6 18267573611909834566
-14790565 3 17903361746534176637
-14955137 171 17618517483948914246
-15320467 1 18049724319202150636
-15439362 3 18191567675943588620
-15927050 60 18412270523061223525
-16728300 4 17536269891645028450
-19311894 1 17689713061014103923
-19591789 44 17471572603857044671
-20028762 73 17694222579248489494
-20764821 26 18408601448696716406
-20775438 99 17617039977246512503
-21796203 349 17402089637102979586
-22121540 332 13971200075108664587
-23559900 14 18337373964710719350
-283562 15 18122906696397408438
-350125 39 18336828684295023230
-392239 28 18054513770314993072
-469060 322 18191595356859630865
-484989 97 16966604348529636823
-50150288 127 17488766526506145841
-57527295 17 17914023617264583957
-57527306 92 16484749798568498739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-697.46
-8.05
-6.41
-1.37
-2.83
-4.2
--0.45
--0.95
--0.13
--0.02
--1.54
--0.98
--1.57
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1613.414
-
-> <PUBCHEM_SHAPE_VOLUME>
-353.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL337027.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL337027.sdf
deleted file mode 100644
index 012a5bbdc459a228561918463436a52b3db508d7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL337027.sdf
+++ /dev/null
@@ -1,353 +0,0 @@
-44352826
-  -OEChem-10062121583D
-
- 72 79  0     1  0  0  0  0  0999 V2000
-   -0.0228   -0.2122    2.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2812    0.4204   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0423   -1.5172   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8187    0.9413    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2257    0.4795   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1005   -1.4010   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6422    1.4416    0.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1143   -1.5209    0.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5677   -0.9830    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0589    0.8174   -1.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4911    0.9118    1.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7086    0.5959    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0265   -1.4505    1.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3873   -0.6922    1.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.3758   -1.8316    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7717    0.8260    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9923   -0.5823    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8236    1.6141   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2371   -0.9961   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8392    2.7595    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9401    1.8300    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7475   -2.7130    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1487    2.9032   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0409    1.2026   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2412   -0.1688   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9964   -2.4412   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1888    1.9170   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0325    3.8683    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5355   -0.4274   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3094   -4.0387    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5632    4.1906   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5684   -2.2692   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7020   -0.1545    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7630   -3.5571   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3558    0.5979   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4126    5.1175    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7007    5.2832   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1012   -5.1012    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3139   -4.8650   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8163   -0.6954   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0222    0.2394   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1412   -0.3391   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3837    1.4584    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1852   -2.1853    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7243   -0.5683    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7575   -2.7068    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1655   -2.1624    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0767    2.1848    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5741    1.2784    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5167    2.6991    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9003    2.4521   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7107    2.5703   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0593    3.7775    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3613   -4.2455    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5556    4.3346   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4706   -2.5125   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4706   -3.0802    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7689   -2.3145   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7174   -3.4212   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9586    0.9399   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9100    1.0114   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0974    1.3327   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7987   -0.3438   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2649    5.9669    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0334    6.2598   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7618   -6.1217    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9228   -5.7001   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4247   -0.8529   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1718   -1.6448   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7165    1.1918   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4188    0.4384    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9548    0.1125   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 33  2  0  0  0  0
-  5 42  1  0  0  0  0
-  5 72  1  0  0  0  0
-  6 42  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 60  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 31  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 34  2  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 53  1  0  0  0  0
- 30 38  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 40  1  0  0  0  0
- 34 39  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 70  1  0  0  0  0
- 41 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352826
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-3
-10
-7
-5
-1
-9
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-10 -0.73
-11 0.54
-12 0.28
-13 0.54
-14 0.3
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-22 -0.15
-24 -0.14
-25 0.09
-27 0.44
-28 -0.15
-29 0.54
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.3
-33 0.57
-34 -0.15
-35 0.28
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.06
-41 0.06
-42 0.66
-5 -0.65
-53 0.15
-54 0.15
-55 0.15
-59 0.15
-6 -0.57
-60 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.04
-72 0.5
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-3 5 6 42 anion
-5 10 24 25 27 29 rings
-5 7 16 18 20 23 rings
-5 8 17 19 22 26 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 19 24 25 rings
-6 20 23 28 31 36 37 rings
-6 22 26 30 34 38 39 rings
-7 1 7 8 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C53A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-189.6186
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.365
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18056192480364314179
-10675989 125 18409174315777266048
-10693767 8 18201722825530203014
-10930396 42 18268410487516497768
-11115154 58 17917716786512178921
-11135609 187 18337964492770753464
-11445158 3 17177485013400436280
-11513181 2 17836100974563923846
-11621639 179 18042109991808418109
-12608794 3 17905012066923446188
-1361 2 18339083799570136424
-13911987 19 18190204415253889372
-14068700 675 18060142016103890688
-14117953 113 18410014347577982558
-14400156 96 11815308530621553835
-14415360 78 18120366816201143252
-15082195 135 18339352068050354923
-15183329 4 18412262831587166341
-15324884 4 17608385862214253184
-15328829 1 17630917965714302763
-15351339 4 18188487960858222048
-15439362 3 18050850223579112388
-15444296 8 17622176667394727230
-15484559 13 18411134762242577574
-15927050 60 17616552666272850132
-15950262 2 15287070465740260934
-20775438 99 17481976149020327270
-21133410 171 17464224176981174427
-22121540 332 17314485124873658285
-23522609 53 17915762920031729841
-23559900 14 18339927146416342505
-24771750 20 17899715727575025429
-3388396 114 18265352624755552982
-3882209 13 17900243227222092858
-4066623 53 18114738214346184684
-4353968 344 18195822774070724542
-46194498 28 18260537893223197967
-463206 1 18410022056517225678
-57527452 28 16271934813180813604
-6004065 56 18340207500501514640
-70251023 43 18193558857041109738
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-809.2
-15.02
-6.44
-1.74
-37.32
-1.3
--0.45
--4.15
-13.67
--8.68
--0.13
-1.21
-0.16
--0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1837.983
-
-> <PUBCHEM_SHAPE_VOLUME>
-419.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL337035.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL337035.sdf
deleted file mode 100644
index d863ec8a1d71bc8fd24ce3fbd3fc914075a57389..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL337035.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-44352905
-  -OEChem-10062121583D
-
- 68 75  0     1  0  0  0  0  0999 V2000
-   -6.0198    0.3087    0.7128 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9462   -0.4171    2.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8660    0.2189   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6643   -1.0231   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2546    1.3463    0.8226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4945   -1.5581    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1247   -1.4215   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4831    1.3080   -1.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8383   -0.7406   -1.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4184    0.6893    1.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4759    0.3025    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.7504   -1.6238    1.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.0842   -1.0576    0.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.9684   -2.0985    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9798    0.8529    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3333   -0.5277    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0212    1.7542    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6804   -0.8046   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1274    2.6926    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0940    1.5180    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2771   -2.6741    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2221    2.9734    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3290    1.4735   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6580    0.1275   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5653   -2.2678   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4760    2.3111   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0941    3.7179    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0396    0.0095   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9421   -4.0403    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5656    4.3082   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8832   -2.6662   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4797   -3.2939   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3078   -0.6466   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8283    0.3358   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7153    5.0179    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6019    5.3159   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8776   -5.0106    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1321   -4.6435   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0258   -0.0668   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2161    1.1080    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5721   -2.3671    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5386   -1.0193    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3314   -3.0224    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6048   -2.3726   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3470    1.9253    3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7579    0.8851    3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7041    2.3443    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2559    2.8536   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8418    2.9802   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1419    3.5233    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0367   -4.3494    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5854    4.5560   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0495   -2.5762   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7668   -2.9450   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7429   -3.5041   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4723   -3.0545   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4176    1.5276   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3128    0.8430   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6737    0.9817   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1127   -0.6255   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4672    5.8020    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8825    6.3308   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6179   -6.0625    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8535   -5.4075   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3058   -1.2442   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8869   -0.3312   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2002   -0.3924   -3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8635    1.0139   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 65  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 56  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 39 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352905
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.38
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.3
-32 -0.15
-33 0.5
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.3
-4 -0.57
-5 -0.04
-50 0.15
-51 0.15
-52 0.15
-56 0.15
-57 0.37
-6 -0.04
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.37
-7 -0.66
-8 -0.73
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-1 9 donor
-5 5 15 17 19 22 rings
-5 6 16 18 21 25 rings
-5 8 23 24 26 28 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 2 10 11 12 13 14 rings
-6 21 25 29 32 37 38 rings
-7 2 5 6 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C58900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-194.1946
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.155
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18409169922209967980
-10693767 8 18202278117404019894
-1100329 8 17763199329141415282
-11115154 58 17918270966374405521
-11135609 187 18338523057219778160
-11135926 11 18409733975447725462
-11445158 3 17393086062663856153
-11513181 2 17981614762673116726
-12788726 201 18262795159971088457
-13140716 1 16829270944273737256
-1361 2 18267303316495014275
-13642711 20 18338510958143548406
-13911987 19 18262533605606415820
-14068700 675 18059574723621969920
-14415360 78 18120931969404384301
-14681490 219 18410010996838885909
-15320467 1 18410300206771978720
-15324884 4 17391919536713822297
-15328829 1 17702687513665525963
-15420108 30 17697062252879698113
-15439362 3 17979355592432267977
-15444296 8 17767692654595624047
-15484559 13 18339913913427314502
-15840311 113 18117290160261859517
-15927050 60 17833563297553102068
-20642791 105 16612225184024104216
-20775438 99 17834350646088273517
-21133410 171 17540208161575870395
-23559900 14 18268427022074898385
-24771293 8 18128813217671604656
-24771750 20 17899710243139152421
-283562 15 18341059540820424512
-3388396 114 18338242574696485276
-3882209 13 17901360330798484306
-4353968 344 18340774720491231334
-4394409 98 18117009981795567484
-463206 1 18410013281492916679
-484989 97 17760374683158755178
-57527452 28 15984833678394094661
-6004065 56 18268704094351388665
-70251023 43 18192998106084544347
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-763.94
-10.9
-6.7
-1.54
-10.31
-2.22
--0.04
--3.83
-6.86
--5.52
--0.07
-2.1
-0.02
--1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1729.442
-
-> <PUBCHEM_SHAPE_VOLUME>
-404.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL337297.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL337297.sdf
deleted file mode 100644
index 5f997885e337b8ead371392f434dabb884658fe4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL337297.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-44352915
-  -OEChem-10062121583D
-
- 71 79  0     1  0  0  0  0  0999 V2000
-    0.0177    0.0918   -2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1802   -0.5406    0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0344    1.8076    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5857   -1.3299   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7829   -1.4908   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0947    1.4935   -0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5476    0.7141   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1785   -0.5188    1.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5686    0.3492    1.7718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1270    0.4311    0.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3832   -1.0390   -1.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.6085   -0.7689   -0.7332 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0475    1.3424   -1.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3596    0.4702   -1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4105    1.6642   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8814   -0.8047   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0258    0.6139   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9790   -1.5217    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2515    1.1077    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0543   -2.7863   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7916   -2.0053   -2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6655    2.7257   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3741   -2.8472    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1765   -1.0337    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3027    0.3468    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9324    2.5353    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3665   -1.6712    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2438   -3.9406   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5859    0.6884    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1549    4.0210   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8610   -4.1007    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6128    2.0067    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6410    3.6999    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5830   -0.2319   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2361   -0.7552    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7590   -5.1541    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0579   -5.2397    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8916    5.1338   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1202    4.9770    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7730    0.0951    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0296    0.1352   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6660    0.6448    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9226    0.6851    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2252   -1.6735   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1184    2.0702   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6947    0.3072   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8425    2.5022   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2211    2.0319   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0850   -2.3252   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4606   -1.5042   -3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3174   -2.8973   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1146   -2.2014    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9174   -2.3104    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7891   -3.9126   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1930    4.1658   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8630   -4.1819    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8686    2.0809    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5848    2.2065    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4921    2.8201   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6052    3.6265    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0871   -0.5827    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7185    0.1674    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9418   -1.5337    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7595   -1.1316    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1282   -6.0392    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4456   -6.1893    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4964    6.1309   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6858    5.8509    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2029   -0.0663   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5024    0.8493    3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8039    0.9229    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 34  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 40  2  0  0  0  0
-  9 42  1  0  0  0  0
- 10 41  2  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 31  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 33  2  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 54  1  0  0  0  0
- 30 38  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 39  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 40  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 67  1  0  0  0  0
- 39 68  1  0  0  0  0
- 40 41  1  0  0  0  0
- 41 69  1  0  0  0  0
- 42 43  2  0  0  0  0
- 42 70  1  0  0  0  0
- 43 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352915
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-3
-4
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.56
-10 -0.62
-11 0.54
-12 0.28
-13 0.54
-14 0.3
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-22 -0.15
-24 -0.14
-25 0.09
-27 0.44
-28 -0.15
-29 0.54
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.3
-33 -0.15
-34 0.54
-35 0.28
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.4
-41 0.16
-42 0.16
-43 0.16
-5 -0.04
-54 0.15
-55 0.15
-56 0.15
-6 -0.04
-60 0.15
-61 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.66
-70 0.15
-71 0.15
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-1 9 acceptor
-5 5 16 18 20 23 rings
-5 6 17 19 22 26 rings
-5 8 24 25 27 29 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 19 24 25 rings
-6 20 23 28 31 36 37 rings
-6 22 26 30 33 38 39 rings
-6 9 10 40 41 42 43 rings
-7 1 5 6 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C59300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-205.9641
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.314
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10162869 55 18341886421204063783
-10190108 129 18340213969022611610
-1100329 8 18193825154256991100
-11445158 3 17821721776011600038
-11505856 67 16893169053657958653
-11534866 41 17749398053263977651
-11763715 3 17761520009360309911
-11828532 37 16951144979372650593
-12608794 3 18192407861966806182
-12677640 9 17836078244842177135
-12758862 65 17967258580650013419
-13140716 1 18265324191676297454
-1361 2 18410006645968670738
-13636023 51 17023195971349849124
-13782708 43 17168139014319021483
-14028597 1 17846782875618390457
-14400156 188 18262812769416720899
-14790565 3 18409441497741229500
-14849402 71 18337111271510534092
-14910700 183 18335416876757664762
-14955137 171 18409164394840278838
-15324884 4 17243822853872876252
-15328829 1 17703208699351556341
-15927050 60 17976821218688679844
-15950262 2 15768346479358081672
-16096371 109 18410298021282673441
-16112460 7 18196363938846778212
-19319366 153 18272089448152050601
-1979834 28 18333738991758827567
-21716022 299 14402969447671141573
-21796203 349 18261940878834421130
-244849 19 17895745202730460381
-24771293 8 18200578316099570776
-3178227 256 18407760339755604584
-392239 28 18411132554665686935
-394071 54 18341895165003331435
-4112364 45 18342182210906260969
-4144715 1 18118131269197501977
-4149490 64 18188494696680589363
-5104073 3 18264497355090806257
-57527306 92 15841541977499106522
-57816373 69 18125731084884641367
-6058803 2 17839448235429063140
-86090 222 17386300791851838459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-831.56
-14.89
-6.29
-1.82
-29.48
-0.79
--0.19
--4.22
-11.98
--9.59
--0.31
-1.47
-0.14
--0.92
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1915.57
-
-> <PUBCHEM_SHAPE_VOLUME>
-424.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL337642.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL337642.sdf
deleted file mode 100644
index 502397b640a5281e8fb8d781bab61ecbd32a0113..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL337642.sdf
+++ /dev/null
@@ -1,326 +0,0 @@
-10143231
-  -OEChem-10062121583D
-
- 68 73  0     0  0  0  0  0  0999 V2000
-   -2.0565    3.4127   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0600   -3.4093    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0174    2.1659    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0155   -2.1690   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0421    1.2257   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0456   -1.2224    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6778    3.1422    0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6753   -3.1419   -0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4142   -0.0019    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0247    2.3949    1.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0247   -2.3950   -1.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1286    1.4624    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1277   -1.4636   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2385    0.6325    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2380   -0.6345   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0432    1.1882    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0433   -1.1894   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1536    2.2556    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1529   -2.2560   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8944    2.6904   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8918   -2.6906    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0334    4.3577   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0292   -4.3563    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6481    1.0673    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6472   -1.0703   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6887    0.1492    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6904   -0.1507   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8898    4.0859   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8940   -4.0832    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5212    0.2462    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5186   -0.2476   -2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3153    1.3617    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3135   -1.3626   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9719    3.1211   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9781   -3.1215    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2486    2.5788   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2531   -2.5766    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1456    0.7618   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1461   -0.7575    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4622    3.2525   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4581   -3.2523    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8285    5.0543   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5130    4.7907    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8235   -5.0537    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5172   -4.7893   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4279   -0.0023    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3317   -0.7119    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3341    0.7100   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1887    5.0400   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3909    3.4745   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1938   -5.0371    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3952   -3.4718    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8343   -0.5359    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8305    0.5341   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2646    1.4558    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2620   -1.4569   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5201    2.3879   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1968    4.0429   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5280   -2.3909    2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2046   -4.0454    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5390    3.1893   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0522    2.5893   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5417   -3.1847    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0584   -2.5891    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0868    1.0977   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0548    1.1828    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0890   -1.0928    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0526   -1.1784   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 29  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 25  2  0  0  0  0
-  5 36  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 32  2  0  0  0  0
- 11 19  1  0  0  0  0
- 11 33  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 27  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 37 64  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10143231
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-3
-25
-26
-10
-9
-24
-12
-18
-27
-15
-4
-19
-2
-14
-16
-21
-8
-23
-7
-28
-13
-5
-20
-6
-11
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.56
-10 -0.57
-11 -0.57
-12 -0.05
-13 -0.05
-14 0.06
-15 0.06
-18 0.11
-19 0.11
-2 -0.56
-20 -0.3
-21 -0.3
-22 0.26
-23 0.26
-24 0.62
-25 0.62
-26 -0.15
-27 -0.15
-28 0.28
-29 0.28
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.16
-33 0.16
-34 0.28
-35 0.28
-36 0.28
-37 0.28
-38 0.28
-39 0.28
-4 -0.57
-40 0.15
-41 0.15
-46 0.37
-47 0.15
-48 0.15
-5 -0.56
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.56
-7 0.05
-8 0.05
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 10 acceptor
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 donor
-5 7 12 16 18 20 rings
-5 8 13 17 19 21 rings
-5 9 14 15 24 25 rings
-6 10 16 18 26 30 32 rings
-6 11 17 19 27 31 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009AC5FF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.89
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.427
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 17832138325972467329
-11828532 37 17315650745086771899
-12156800 1 18044400410997104085
-13402501 40 18411419514552796933
-15975801 100 17023454236481320901
-20764821 26 18409173195170206905
-3493558 16 16590862591786336332
-35225 105 17463929727377117183
-463206 1 16246320238297428337
-46939830 39 18043263533117007484
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-742.48
-8.51
-5.94
-2.63
-0.66
-0.01
--0.01
--0.01
-0.01
--2.98
-0
--1.51
-0
-2.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1631.918
-
-> <PUBCHEM_SHAPE_VOLUME>
-399.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338155.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338155.sdf
deleted file mode 100644
index ed09159983bed7dfccd5a16e2cfb2a5d2de9dc2f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338155.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-44352970
-  -OEChem-10062121583D
-
- 62 69  0     1  0  0  0  0  0999 V2000
-    1.1758    1.9567    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9789    1.3564   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5304   -2.2495    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0913   -4.7512   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6020   -0.0661    0.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7659    1.7801    0.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4086    1.7069   -1.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1472   -3.6495   -0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1922    1.1770    1.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.9330    2.0395    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2938    2.6637    0.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.0071    2.6830   -0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.9391    3.4613   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2959   -0.4498    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8276    0.4275    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0307   -1.8381    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1016   -0.1997    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2777   -1.2788    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1304    0.9060    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0946    2.1651    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3944   -1.5421   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3443   -2.3328    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2959   -2.3868   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9031    1.0224    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6473   -2.3023   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.7703   -3.7448   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6621   -1.5691    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6611    3.4559    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8655   -3.6327   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2885    1.2249   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9513    2.3498   -3.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9994    2.2505   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1246   -2.8627    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2354   -3.8891   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0308    3.6095    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8364    2.5091   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3770    2.8720    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1809    3.3949    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5901    3.3982   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4425    4.3249    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1812    3.8865   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6756    0.1995    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3077    1.8301    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1124    0.5265    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1082    1.0066   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1412   -1.9836   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4064   -0.7994    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0491    4.3330    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2050   -4.4658   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7395   -4.4472   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9417    0.3801   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1518    3.0731   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5401    1.5871   -3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7710    2.8442   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8062    1.6518   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4134    2.8079   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6452    2.9352   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1933   -3.0584    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5991   -4.8944   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4681    4.6042    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9006    2.6443   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1916   -2.9488    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 62  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 27  2  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 46  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352970
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.28
-11 0.54
-12 0.27
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.15
-21 -0.14
-23 0.09
-25 0.72
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.27
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.57
-45 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.37
-51 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.4
-7 -0.9
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-5 5 14 16 18 22 rings
-5 6 15 17 20 24 rings
-5 8 21 23 25 26 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 21 23 rings
-6 18 22 27 29 33 34 rings
-6 20 24 28 30 35 36 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5CA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.9069
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17832461900213397627
-10675989 125 17978496865618801221
-10940486 97 18409449168040753574
-1100329 8 18267583503039857355
-11513181 2 18273492360169094663
-11578080 2 17677310784516071815
-12422481 6 18189034449025034760
-12553582 1 17979066408268101979
-12788726 201 18190455163533190195
-13140716 1 18268980999614765691
-14117953 113 17689997830039722764
-14178342 30 18267846432500674152
-14790565 3 17909271282262724208
-15320467 1 18267303329395740387
-15439362 3 18265051332236054180
-16112460 7 18271819982394114345
-16114785 44 16189955385175604808
-19319366 153 16526358776117925026
-19591789 44 17404298499617208354
-20642791 178 18336551517191550954
-20691752 17 17530959160061638224
-20764821 26 18411133606716507071
-20905425 154 18271250529148173262
-22113638 7 18122621648076817223
-22149856 69 18340776924084221953
-23558518 356 18335413591086551771
-23559900 14 18270109103129792986
-244849 19 17417528129309358320
-3178227 256 17979929211574115273
-338550 245 18335704966120615173
-340366 18 18189336771071353717
-350125 39 18411705361727340707
-469060 322 18122637312402444481
-484985 159 15152983674002574794
-484989 97 18338232670902891663
-57527306 92 16373566946592145590
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-697.46
-8.07
-6.37
-1.39
-2.51
-4.2
--0.54
--1.23
-0.14
-0.19
--1.35
--0.96
--1.43
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1605.121
-
-> <PUBCHEM_SHAPE_VOLUME>
-357.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338449.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338449.sdf
deleted file mode 100644
index 114472f50ec87c5e0b19c4bbc156c45bc7500aeb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338449.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-44352873
-  -OEChem-10062121583D
-
- 76 83  0     1  0  0  0  0  0999 V2000
-   -0.2563   -0.3722    2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3568    0.2777   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6743   -0.9766   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1203   -1.1696   -1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9021    0.5886    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3953    1.3669    0.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0593   -1.5571    0.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6102   -1.2980    0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9969    1.1652   -1.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7468    0.7440    1.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8806    0.3825    0.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.1379   -1.5862    1.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.5031   -0.9594    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4171   -2.0303    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5909    0.8388    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9033   -0.5512    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6263    1.7097   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2096   -0.8664   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5349    2.7079    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3272    1.5947    2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7899   -2.6951    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8651    2.9505    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8991    1.3921   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1884    0.0375   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0567   -2.3259   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0368    2.1964   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4057    3.7590    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5341   -0.1198   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4256   -4.0513    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2225    4.2742   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4956   -2.5455   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9189   -3.3777   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7443   -0.4695   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3799    0.4171   -1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0145    5.0470    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2883    5.3078   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3100   -5.0480    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5425   -4.7169   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8657   -0.2007   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4755    1.1766   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7512   -0.9356   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5697   -0.0814    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5997    1.2078    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0694   -2.3316    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9099   -0.8918    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7795   -2.9456    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1262   -2.3139   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5270    1.9831    3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9690    0.9824    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9362    2.4366    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7732    2.7414   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4696    2.8580   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4438    3.5938    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4634   -4.3323    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2285    4.4931   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6549   -2.5266   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3833   -2.7364   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4188   -3.3908    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8923   -3.1668   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9141    1.3580   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8985    0.8681   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1730    1.1120   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7590   -0.5360   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7457    5.8512    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5786    6.3137   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0277   -6.0921    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2239   -5.5014   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0649    1.8588   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7328    1.0901   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3536    1.6885   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9924   -1.9426   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2298   -1.0649   -3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6881   -0.4008   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5968   -1.0491    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1173    0.6364    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6046    0.2545    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 33  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 48  1  0  0  0  0
- 20 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 53  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 59  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 66  1  0  0  0  0
- 38 67  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 41  1  0  0  0  0
- 39 42  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 41 73  1  0  0  0  0
- 42 74  1  0  0  0  0
- 42 75  1  0  0  0  0
- 42 76  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352873
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-6
-3
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.43
-30 -0.15
-31 0.3
-32 -0.15
-33 0.78
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.28
-4 -0.57
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-59 0.15
-6 -0.04
-60 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.04
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-4 39 40 41 42 hydrophobe
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 21 25 29 32 37 38 rings
-7 1 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C56900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-196.4104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.154
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18409731768008861992
-10622 236 18056191380789356811
-10675989 125 18408890633398004384
-10693767 8 18202283589419104262
-11115154 58 17918278645575503545
-11135609 187 18266463281581030872
-11135926 11 18338529589785745242
-11445158 3 17321595811982772857
-11513181 2 17908718232709859430
-11621639 179 18042952209125476893
-11720765 8 18270667710892903097
-1361 2 18411136982465576784
-13911987 19 18190481500731838484
-13944108 23 18260541204437579853
-14068700 675 18060702784039956296
-14117953 113 18410575115698554020
-14415360 78 18120928675196045468
-14681490 219 18409731720674629069
-15082195 135 18195506286214661335
-15183329 4 18413106165548125893
-15324884 4 17608947712750946784
-15328829 1 17703250446412548515
-15351339 4 18188766137252427177
-15439362 3 17979637058750498244
-15444296 8 17694792826108344766
-15484559 13 18412260675134497046
-15927050 60 17761227518573167396
-15950262 2 15359123657473672732
-20775438 99 17833510601877038380
-21133410 171 17465064208254714523
-22121540 332 17315042573026701541
-23522609 53 17916606262635267465
-23559900 14 18269270334777214785
-24771750 20 17899992808868796621
-3388396 114 18337969883070332662
-376196 1 17899405673985686369
-3882209 13 17900803978136382378
-4066623 53 18188204282889985620
-4353968 344 18268720399255514078
-4394409 98 18117294755481228236
-46194498 28 18188482485091651599
-463206 1 18410299150590384246
-57527452 28 16415487059750673460
-6004065 56 18340204206156110056
-70251023 43 18193558865736539362
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-815.07
-14.18
-6.39
-1.6
-24.77
-1.75
--0.35
--4.12
-9.96
--7.99
--0.12
-1.3
-0.15
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.009
-
-> <PUBCHEM_SHAPE_VOLUME>
-425.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338935.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338935.sdf
deleted file mode 100644
index 83067f9b29505bd676cec0deba28339f297e77b6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338935.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-44352973
-  -OEChem-10062121583D
-
- 68 75  0     1  0  0  0  0  0999 V2000
-   -0.9490   -0.3456    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8464    0.3059   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6325   -1.2154   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5624    0.5986    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1932    1.3830    0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4474   -1.5478    0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1641   -1.2453   -0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5380    1.1203   -1.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4148   -0.1593   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3803    0.7730    1.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4521    0.4196    0.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.7986   -1.5628    1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.1102   -0.9150    0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0339   -1.9966    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0218    0.8420    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3237   -0.5511    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0957    1.7014    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6594   -0.8805   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0162    2.7214    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0239    1.6328    2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1879   -2.6938    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3426    2.9497    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3920    1.3701   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6708    0.0125   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4900   -2.3383   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5690    2.1617   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9442    3.7816    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0467   -0.1594   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8023   -4.0459    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7353    4.2689   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9962   -2.5017   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3654   -3.3997   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3188   -0.4732   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8043    0.4524   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5175    5.0646    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8097    5.3116   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7010   -5.0524    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9680   -4.7349   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2730   -1.0526   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1730    1.2441    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6479   -2.3077    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5827   -0.8386    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4326   -2.9057    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6769   -2.2874   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2619    2.0161    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7106    1.0286    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6031    2.4790    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3687    2.7065   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9599    2.8213   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9983    3.6273    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1871   -4.3164    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7634    4.4770   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1074   -2.4756   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8061   -2.7732   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9430   -3.3328   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3659   -3.1995   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4799    1.3031   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2705    0.9183   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6222    1.1359   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1485   -0.5008   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2398    5.8759   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1276    6.3138   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4023   -6.0934    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6603   -5.5269   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7750   -1.1468   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6547   -2.0165   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0508   -0.5467   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0989    0.7350   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 28  2  0  0  0  0
-  4 33  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 67  1  0  0  0  0
-  9 68  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 56  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 39 65  1  0  0  0  0
- 39 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352973
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.3
-32 -0.15
-33 0.57
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.33
-4 -0.57
-5 -0.04
-50 0.15
-51 0.15
-52 0.15
-56 0.15
-57 0.37
-6 -0.04
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-67 0.36
-68 0.36
-7 -0.66
-8 -0.73
-9 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-1 9 cation
-1 9 donor
-5 5 15 17 19 22 rings
-5 6 16 18 21 25 rings
-5 8 23 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 21 25 29 32 37 38 rings
-7 1 5 6 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5CD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-186.516
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.23
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18408889533812529944
-10693767 8 18202279208320451286
-1100329 8 17763200420078971682
-11115154 58 17917991681815230665
-11135609 187 18338238279386817032
-11445158 3 17321028464325679657
-11513181 2 17981335482440557518
-12788726 201 18262796242297598288
-13140716 1 16758338159047119432
-1361 2 18339077223674454349
-13636023 51 14606905876554506204
-13642711 20 18338512044807178070
-13911987 19 18262534700823043812
-14068700 675 18131631205258106416
-14681490 219 18409728418071443477
-15324884 4 17463697846171482801
-15328829 1 17702968988695049123
-15420108 30 17625003550719128281
-15439362 3 17978789339712254197
-15444296 8 17767693754091453583
-15484559 13 18339917207698885502
-15927050 60 17833562189435676460
-15950262 2 15430892062610044174
-19319366 153 17984411108657736119
-20028762 73 18271811199123352790
-20642791 105 16756340363541674008
-20775438 99 17761730089196204629
-21133410 171 17467588708569517939
-23559900 14 18268142244484510849
-24771293 8 18200874101680900568
-24771750 20 17899709139337812637
-283562 15 18340778057248478528
-3388396 114 18338243669918504950
-3882209 13 17901079959617864730
-4353968 344 18268717109242006550
-463206 1 18410013272913551103
-484989 97 17832432264274825483
-57527452 28 15984834773536915093
-6004065 56 18268424809786899969
-70251023 43 18193276278231410771
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.22
-10.62
-6.81
-1.45
-11.15
-1.89
--0.27
--3.9
-7.12
--5.46
--0.12
-1.51
-0.08
--0.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1725.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338944.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338944.sdf
deleted file mode 100644
index 917268ee3f8960e3c0e5e6e6d6a0246c7afe016b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338944.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-44352890
-  -OEChem-10062121583D
-
- 73 81  0     1  0  0  0  0  0999 V2000
-   -7.0251    0.3886   -3.7914 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.3131   -0.1489    2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0399    0.5450   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1253   -1.7753   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3636    1.2973    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9986    1.4658    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3120   -1.5175    0.9219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3497   -0.7352    0.6885 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2573    0.5550   -1.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1277    0.9971    1.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.3984    0.7443    0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.2157   -1.3862    1.8540 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.1233   -0.5058    1.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1774   -1.6968    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0723    0.7912    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2170   -0.6268    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1370    1.5222   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4102   -1.1061   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2452    2.7710    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4775    1.9391    2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8656   -2.7416    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5355    2.8451   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3069    1.0468   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4338   -0.3332   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0985   -2.5365   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4624    1.6991   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4346    3.9240    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6845   -0.6602   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3679   -4.0422    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9980    4.1084   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4494   -2.0133   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7866   -3.6916   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3889    0.2109    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1421    0.7774   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9250    5.1476    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1981    5.2449   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0835   -5.1453    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2789   -4.9739   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6181   -0.1011   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7260    0.2509   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6757   -0.7495    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8912   -0.0454   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8409   -1.0455   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9486   -0.6937   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0146    1.6474    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4223   -2.1303    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4052   -0.3650    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5837   -2.5507    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0314   -2.0387    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1091    1.4225    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0203    2.8373    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4273    2.2480    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1634    2.2475   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0476    2.3250   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5803    3.8876    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4322   -4.1984    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9776    4.1996   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6918   -2.1045   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4078   -2.1356   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3863   -2.8405    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7245   -3.6066   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1419    0.6295   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7125    1.1554   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8167    1.5632   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6486   -0.1397   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2949    6.0314    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5665    6.2023   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6982   -6.1464    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8282   -5.8402   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9103    0.7648   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6017   -1.0286    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6641   -1.5504    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8626   -0.9311   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 42  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 30  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 55  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 71  1  0  0  0  0
- 42 44  2  0  0  0  0
- 43 44  1  0  0  0  0
- 43 72  1  0  0  0  0
- 44 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352890
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-10
-5
-7
-12
-2
-6
-9
-4
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.18
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 -0.15
-42 0.18
-43 -0.15
-44 -0.15
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-6 -0.04
-61 0.15
-62 0.37
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 28 rings
-6 15 16 17 18 23 24 rings
-6 19 22 27 30 35 36 rings
-6 2 10 11 12 13 14 rings
-6 21 25 29 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 2 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C57A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-205.702
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.158
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17753299034688345077
-10622 236 18057319488340940811
-10675989 125 18340209699303516881
-10693767 8 18202007590641753438
-11115154 58 17917717881597003137
-11135609 149 18196347265920943789
-11135926 11 18337687355294332522
-12608794 3 17977071855747665136
-1361 2 18411422851209649162
-13636023 20 18342174415097234216
-13911987 19 18190488076421668684
-14068700 675 18060145306228155056
-14415360 78 18192991754149790500
-15082195 135 18411131476708478267
-15324884 4 17608953206140790480
-15328829 1 17631474323014289395
-15439362 3 18051417558878752532
-15444296 8 17622457038628074870
-15484559 13 18411419531580530006
-15927050 60 17544215787728462212
-15950262 2 15359129142241855222
-19319366 153 18128809923151528561
-20775438 99 17913196835369039188
-21133410 171 17392449148667589987
-21968339 14 18260819380478090363
-22121540 332 17459446954003753357
-23522609 53 17844553053632296417
-23559900 14 18340207513402202177
-23569914 152 17544442308566895079
-24771750 20 17972334068195371813
-3388396 114 18265634091221424318
-3504750 166 16531999777470283338
-376196 1 17898561244739663593
-3882209 13 17900244322459845874
-4015057 19 18335427820729844243
-4066623 53 18114738223210536228
-42767 46 16845280666845356191
-4353968 344 18123762955213480350
-45266715 3 18272087240950057264
-46194498 28 18261101964094238775
-57527452 28 15841284687562399836
-6004065 56 18411984697768276360
-6058803 2 17767985142274526762
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-863.97
-16.29
-6.11
-2.21
-32.68
-0.64
-0.59
--4.12
-14.22
--10.51
--0.32
-2.53
-0.45
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1975.808
-
-> <PUBCHEM_SHAPE_VOLUME>
-448.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338956.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338956.sdf
deleted file mode 100644
index b4d070f1a874b8f0a89d2c53e994732f0b803279..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338956.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-44352846
-  -OEChem-10062121583D
-
- 74 82  0     1  0  0  0  0  0999 V2000
-   -0.1218   -0.2746    2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4451    0.7569   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9975    2.3003   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9226   -1.9561   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7270    1.2929    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6872    1.3494    0.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9562   -1.6339    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6980   -0.6920    0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0965    0.3716   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4770    0.9142    1.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.7568    0.7598    0.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.2139   -1.4830    1.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.4987   -0.5302    1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.5572   -1.7158    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7802    0.6627    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9077   -0.7558    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8911    1.3822   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1354   -1.2500   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9707    2.6503    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7825    1.8443    2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5145   -2.8646    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0927    0.8928   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2929    2.7109   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2025   -0.4898   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7957   -2.6761   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3025    1.5265   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.1652    3.8085    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4869   -0.8347   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7862    3.9689   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9793   -4.1573    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7741   -1.9060   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4951   -3.8403   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7333    0.2581    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5671    1.1352   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6876    5.0260    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9882    5.1110   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7078   -5.2698    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9512   -5.1151   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9345    0.0155   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0169   -0.6776    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9910    0.4802   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1561   -0.9061   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1299    0.2518   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2125   -0.4414   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3739    1.6434    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1135   -2.2574    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8192   -0.4762    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0018   -2.6251    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3377   -1.9341   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1258    2.0409    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4918    1.3652    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2167    2.8051    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0756    2.1102   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8687    3.7777    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7889    4.0527   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0053   -4.3002    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0066    0.4333   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9882   -1.9161   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7137   -1.9822   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7329   -2.7935    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4698   -3.7686   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1523    1.6369   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2129    1.8802   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0805    0.2682   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0617    5.9143    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3817    6.0636   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2944   -6.2651    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5101   -5.9888   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8811    2.4728   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9830   -1.0441    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1735    1.0399   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9989   -1.4456   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1761    0.6177   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0997   -0.6183   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 69  1  0  0  0  0
-  4 28  2  0  0  0  0
-  5 33  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 30  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 26 53  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 54  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 38  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 39  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 67  1  0  0  0  0
- 38 68  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 71  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 72  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 73  1  0  0  0  0
- 44 74  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352846
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-6
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.3
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-22 -0.14
-24 0.09
-26 0.72
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.3
-32 -0.15
-33 0.54
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.57
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-6 -0.04
-61 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.4
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-8 -0.66
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 9 donor
-5 6 15 17 19 23 rings
-5 7 16 18 21 25 rings
-5 9 22 24 26 28 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 22 24 rings
-6 19 23 27 29 35 36 rings
-6 21 25 30 32 37 38 rings
-6 39 40 41 42 43 44 rings
-7 1 6 7 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C54E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-208.865
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.34
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17753581613529673077
-10622 236 18056756529876751675
-10675989 125 18410858763116450288
-10693767 8 18202003192426476278
-11115154 58 17917996062455155953
-11135926 11 18338247002286001882
-11204353 107 18266462190580963311
-11445158 3 17322163129891586521
-11513181 2 17764604122723854214
-12608794 3 17905010958779711752
-1361 2 18411140263804786266
-13636023 20 18271240534690853112
-13911987 19 18190484773481035276
-14068700 675 18060140908018107152
-14117953 113 18410579509545140868
-14415360 78 18192987351644788308
-15082195 135 18411130373028425211
-15183329 4 18411981360852655977
-15324884 4 17608669523313551817
-15328829 1 17703249342637640923
-15439362 3 18123189279719385476
-15444296 8 17550114662298714278
-15484559 13 18411417328204284942
-15927050 60 17617114508082595412
-15950262 2 15359129137830908358
-19319366 153 18200583830409875549
-20775438 99 17553748956572134006
-21133410 171 17320107872350997595
-22121540 332 17459446945192389725
-22899556 105 18196384615300448558
-23522609 53 17845111601328583329
-23559900 14 18341047544765452057
-23569914 152 17472383606495918135
-24771750 20 17971768915082028829
-3388396 114 18265631887797738910
-3504750 166 16460221450537419522
-3882209 13 17828184516397767922
-4015057 19 18335425613253810603
-4066623 53 18115019698160886164
-4353968 344 18124042231103657878
-45266715 3 18201152260916068984
-46194498 28 18188759557911363735
-57527452 28 15985115110526757220
-6004065 56 18340486763517437288
-6058803 2 17769391430346406546
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-856.23
-15.97
-6.24
-1.78
-31.37
-0.68
-0.3
-2.68
--12.41
--9.76
-0.17
-1.55
--0.32
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1969.038
-
-> <PUBCHEM_SHAPE_VOLUME>
-437.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL338967.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL338967.sdf
deleted file mode 100644
index 177aef40ac4c1b69d86ed83b1fe35c9431f3e3f5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL338967.sdf
+++ /dev/null
@@ -1,358 +0,0 @@
-13009346
-  -OEChem-10062121583D
-
- 68 74  0     1  0  0  0  0  0999 V2000
-    4.0900   -1.2913   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0367    0.8196    1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7359    0.0349    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4019   -0.2689    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4022   -2.3400   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8505    2.2791   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6888   -5.7096   -0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4758    6.7568   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6908   -1.7729   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8960   -0.9934    3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8960   -0.8919   -0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6265    1.8770   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0120   -0.0686   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3789   -0.1925   -0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2735   -0.3816   -0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6728   -0.3163   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7819   -0.2163    1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5422   -1.0791   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5371    1.0769   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5534   -2.2354   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2667    0.1569    1.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.1266   -2.3885   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8319   -0.5558   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8020    1.5916   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9667    0.8301   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0767   -0.7660    0.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.4407   -0.8526   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3983    3.0051   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0312    3.1294   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1609   -1.1494   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3850    1.1568   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4152   -3.3427   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3799   -3.7103   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8641   -4.6243   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1504    4.2047   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4882   -4.8073   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6633    4.3820   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8493   -0.9566    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5102    5.4483   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8753    5.5334   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3646   -1.1298    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4467   -0.2414    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3350    0.4992   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6234   -1.1391    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4111    1.2057    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1444   -1.7626    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4900    0.1057   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9904   -1.5716   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5915    1.7377   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4915   -3.2612   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4490   -3.8936   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2860    0.8273    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2912    0.7163    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2348    4.1790   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0649   -5.8087   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7469    4.4529   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3485    0.6212   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6207   -0.6773   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4411   -1.9735    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1187    6.3495   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8789   -0.1625    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7459   -1.7493    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3622   -0.1418    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8952    0.7571    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1484   -6.5180   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7898    7.4463   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6585   -1.8644   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6336   -0.5020    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 52  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  2  0  0  0  0
-  6 31  2  0  0  0  0
-  7 34  1  0  0  0  0
-  7 65  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 67  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 68  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 58  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 35  1  0  0  0  0
- 29 37  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 50  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 51  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 39  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 55  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 56  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 60  1  0  0  0  0
- 41 61  1  0  0  0  0
- 41 62  1  0  0  0  0
- 42 63  1  0  0  0  0
- 42 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13009346
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-3
-5
-6
-8
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 -0.05
-17 0.28
-18 -0.01
-19 -0.05
-2 -0.68
-20 -0.15
-21 0.28
-23 0.09
-24 -0.01
-25 0.09
-26 0.28
-27 0.28
-29 -0.15
-3 -0.68
-30 0.54
-31 0.54
-32 -0.15
-33 -0.15
-34 0.08
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.27
-39 -0.15
-4 -0.68
-40 0.08
-41 0.28
-42 0.28
-49 0.27
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.36
-6 -0.57
-60 0.15
-65 0.45
-66 0.45
-67 0.4
-68 0.4
-7 -0.53
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-26
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 16 18 20 22 rings
-5 12 19 24 28 29 rings
-5 13 23 25 30 31 rings
-6 1 15 17 21 26 27 rings
-6 16 18 19 23 24 25 rings
-6 20 22 32 33 34 36 rings
-6 28 29 35 37 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-128
-
-> <PUBCHEM_CONFORMER_ID>
-00C681C200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-157.9353
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-132.45
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17834114148383443966
-10190108 129 18198082316486078058
-102385 1 17762054342110187310
-1100329 8 18267020737854516870
-11227688 84 18268418041371915191
-11445158 3 17968656137159232814
-11763715 3 18050034124168398223
-12058002 1 17486531257910890454
-12758862 65 17751669721263688307
-12788726 201 18188486857431474128
-13140716 1 18194688292185850735
-13540713 5 17912643811543767207
-13617811 41 18409173208028716212
-13911987 19 18335403670049435868
-140371 6 18335711506912701829
-14068700 686 18197494026784577836
-14790565 3 18410858776413088044
-14955137 171 18408890662914116648
-15200665 1 17617941327525251401
-15320467 1 18411133615786489748
-15439362 3 18050848016029076485
-16112460 7 18270126840959701177
-18393751 57 18198601394034236866
-19319366 153 18056204815921435605
-19611394 137 18114474451583053067
-20028762 73 18272086162534153343
-20642791 268 18129681724809613601
-21033648 29 17916567813207065576
-21133410 127 17538850184166100796
-21133410 171 17249724852445995395
-21796203 349 18118995643454360273
-22311459 1 18410574015891981927
-22440779 20 17039289312708448779
-24771293 8 18129648837728277608
-24771750 20 18043539515136696885
-3178227 256 18337685199463323403
-3380486 145 18120676642647442537
-4149490 64 18118687854537392315
-469060 322 18339655433652564432
-5104073 3 18194403290930337707
-5309563 4 18410577245480093349
-6004065 56 18409447025095009955
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-785.72
-13.66
-7.92
-1.28
-10.21
-8.03
--1.15
--8.49
--5.31
--3.92
-2.05
-0.3
--0.26
-0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1782.178
-
-> <PUBCHEM_SHAPE_VOLUME>
-408.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL339364.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL339364.sdf
deleted file mode 100644
index f84e41db7c3b86f634ee688481c292b6cb729a7f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL339364.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-44352861
-  -OEChem-10062121583D
-
- 79 87  0     1  0  0  0  0  0999 V2000
-    0.0217   -0.2300    2.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1320    0.4774   -0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5712    1.0899    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1748   -1.5987   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7652    1.4332    0.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1777   -1.5373    0.8299 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4769   -0.8940    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2440    0.7371   -1.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4006    0.9155    1.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5963    0.6401    0.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3148   -0.6407    1.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.0126   -1.4570    1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.3249   -1.7996    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8960    0.8019    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0885   -0.6100    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9814    1.5773   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3429   -1.0398   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8654    1.8243    2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0023    2.7536    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7971   -2.7364    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3305    2.8785    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2054    1.1489   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3783   -0.2258   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0699   -2.4807   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5413    0.0160    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6934   -0.3577   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3863    1.8488   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4768   -2.1624   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1534    3.8800    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6853   -0.5015   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3259   -4.0555    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7840    4.1636   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7240   -1.1545    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3052    0.9114   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8258   -3.6056   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1747    0.6921   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9630   -1.4662   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5467    0.5987   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5734   -0.1996   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6371    5.1265    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9420    5.2726   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1084   -5.1274    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3439   -4.9069   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2418    1.5237    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6771   -0.5284    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1857   -2.2087    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7391   -2.6723    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0985   -2.1222   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0125    2.1506    3.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5323    1.2750    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4133    2.7109    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3636   -0.9208   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1363    2.4044   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9002    2.4796   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7027   -2.1812   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4136   -2.4005   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3474   -2.9939    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8847    3.8055    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3594   -4.2502    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7913    4.2934   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0233   -0.5881    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2897   -2.0916    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5679    1.4317   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5925    1.6150   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7972   -3.4819   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1593    0.8479   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6893    1.0956   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8975    1.4525   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6432   -0.2281   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7072   -1.9775   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6930   -2.1560   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2553    0.0296   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9994    1.5324   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4177   -0.4651   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9729    0.4257   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0234    5.9893    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3048    6.2473   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7436   -6.1429    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9453   -5.7492   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 25  2  0  0  0  0
-  4 30  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 29  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 31  2  0  0  0  0
- 21 32  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 35  2  0  0  0  0
- 25 26  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 40  1  0  0  0  0
- 29 58  1  0  0  0  0
- 31 42  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 41  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 43  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 36 69  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 72  1  0  0  0  0
- 38 73  1  0  0  0  0
- 39 74  1  0  0  0  0
- 39 75  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 76  1  0  0  0  0
- 41 77  1  0  0  0  0
- 42 43  2  0  0  0  0
- 42 78  1  0  0  0  0
- 43 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352861
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.28
-11 0.3
-12 0.54
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-19 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.57
-26 0.06
-27 0.44
-28 0.3
-29 -0.15
-3 -0.57
-30 0.54
-31 -0.15
-32 -0.15
-35 -0.15
-36 0.28
-4 -0.57
-40 -0.15
-41 -0.15
-42 -0.15
-43 -0.15
-5 -0.04
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-65 0.15
-66 0.37
-7 -0.66
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 8 donor
-5 5 14 16 19 21 rings
-5 6 15 17 20 24 rings
-5 8 22 23 27 30 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 19 21 29 32 40 41 rings
-6 20 24 31 35 42 43 rings
-6 26 33 34 37 38 39 rings
-7 1 5 6 9 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C55D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-190.8435
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.158
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18056757633588368763
-10673678 19 18041850622062489302
-10675989 125 18336554845917831904
-10693767 8 18201722825646273534
-11115154 58 17918278632595734121
-11135609 187 18338240487342755576
-11204353 107 18267026235761692119
-11445158 3 17321880568398926216
-11513181 2 17836662824974042854
-11621639 179 18042107775568474109
-11720765 8 18342446033087681521
-1361 2 18339081596119973298
-13911987 19 18190484786455646948
-14068700 675 18131637764116344208
-14117953 113 18410576202377878062
-14415360 78 18192705881058010004
-15082195 135 18411133658546336603
-15183329 4 18411699877264989681
-15324884 4 17608951007080553168
-15328829 1 17559418932268243035
-15439362 3 18051130599160194292
-15444296 8 17550398340746648094
-15484559 13 18411698807507598462
-15927050 60 17617114516719950828
-15950262 2 15359129150784245612
-19319366 153 18128809936126068705
-20775438 99 17410197830957018398
-21133410 171 17392166578621905467
-22899556 105 18196666098940927350
-23522609 53 17916607349209239425
-23559900 14 18269552896380631881
-24771750 20 17972611145141421717
-3388396 114 18265632995967769142
-3504750 166 16532280152951190426
-3882209 13 17900524689303358618
-4353968 344 18196382412578038750
-46194498 28 18260818264292995871
-57527452 28 15984834739467339972
-5776283 40 18262241152239914509
-6004065 56 18411982502950349736
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-841.52
-16.05
-6.3
-1.65
-34.6
-0.9
--0.45
--4.12
-12.07
--9.43
--0.18
-0.8
-0.35
-0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1915.281
-
-> <PUBCHEM_SHAPE_VOLUME>
-434.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL339799.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL339799.sdf
deleted file mode 100644
index 21fcac2abcf46005fd171634a1186432350e7991..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL339799.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-44352971
-  -OEChem-10062121593D
-
- 62 69  0     1  0  0  0  0  0999 V2000
-    1.2135   -1.9836   -1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9950   -1.3035    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2637    4.3417    1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7216    1.9329    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6082    0.0729   -0.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7557   -1.7727   -0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4896   -1.7080    2.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1794    3.6895    0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2148   -1.1768   -1.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.9551   -2.0086   -0.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.3208   -2.6617   -0.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.0408   -2.6502    1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.9487   -3.4211    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2926    0.4579   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8331   -0.4166   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0402    1.8483   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1202    0.2210   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2712    1.3009   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1617   -0.9239   -2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2859    2.4470   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0867   -2.1584   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3238    2.3542   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3683    1.5818   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9157   -1.0123   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7441    3.8514    0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6496    1.6119   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5864    2.3650    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8060    3.6777   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6341   -3.4590   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3038   -1.2405    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1052   -2.3943    3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0283   -2.1791    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0818    2.9271   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1709    3.9535   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0058   -3.6299   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8328   -2.5343    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4073   -2.8485   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1356   -3.4197   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6398   -3.3849    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4315   -4.3136   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1798   -3.8050    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6997   -0.2512   -3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3665   -1.8613   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1306   -0.5113   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1974   -1.0100    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4898    4.5254   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4091    0.8471   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1086    4.5005    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0025   -4.3327   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8241    4.4613    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9894   -0.4143    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3097   -3.1267    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7164   -1.6590    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9587   -2.8892    3.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8290   -1.5646    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4463   -2.7425    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6848   -2.8575    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1470    3.1414   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5157    4.9731    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4265   -4.6316   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9004   -2.6783    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7851    5.1350    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 62  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 28  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 47  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352971
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 0.28
-11 0.54
-12 0.27
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.14
-21 -0.15
-23 0.09
-25 0.72
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.27
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.57
-45 0.36
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.37
-51 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.4
-7 -0.9
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-5 5 14 16 18 22 rings
-5 6 15 17 21 24 rings
-5 8 20 23 25 27 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 20 23 rings
-6 18 22 26 28 33 34 rings
-6 21 24 29 30 35 36 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C5CB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.6128
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-92.517
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18269550697209644295
-1100329 8 18338233747937512464
-11007060 377 18121798364020682196
-11578080 2 16701720723218944523
-11607047 403 13244933474855867647
-12107698 1 18409726287731117978
-12553582 1 17763471616835537268
-12788726 201 18337124452595957822
-13140716 1 18411981360230397725
-13583140 156 17387138563982752833
-14725015 67 16679499902233039594
-14787075 74 17829606510853526615
-14790565 3 17762627591559091629
-14955137 171 18119535327891698466
-15484559 13 17548976659954519309
-19319366 153 17534362053849685306
-19591789 44 18124598849235761893
-20600515 1 17982726373249567060
-20642791 35 18339935887059788175
-20691752 17 17676491670059809902
-20764821 26 18411139130155206589
-20905425 154 18341899644300637758
-21197605 99 16465875801084572771
-21421861 104 18335704974610414339
-23558518 356 18334867138065493405
-23559900 14 18201446831005296796
-350125 39 18410858793276231708
-392239 28 18193279812883597434
-5265222 85 16466143411912256634
-57527573 199 17831585644926907652
-59755656 215 18194120947842218822
-70251023 43 18197804221596433726
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-697.46
-8.11
-6.36
-1.44
-2.73
-3.91
--0.76
--1.29
-0.17
-0.18
--1.65
--1.1
--1.41
--1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1604.287
-
-> <PUBCHEM_SHAPE_VOLUME>
-356.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340259.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340259.sdf
deleted file mode 100644
index ac641571df216b01fc093922dd923dbcea23bb6f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340259.sdf
+++ /dev/null
@@ -1,305 +0,0 @@
-9935079
-  -OEChem-10062121593D
-
- 63 68  0     0  0  0  0  0  0999 V2000
-    2.6965   -2.2456    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6982    2.2439   -1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5460   -2.2938    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5458    2.2947   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6177   -0.0006    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0553   -2.9061    0.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0549    2.9053   -0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9485    0.0005    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6579   -1.5402   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6579    1.5408    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7764   -0.6709   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7764    0.6717    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7416   -1.7316   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7408    1.7329    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2524   -2.6035   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2533    2.6040    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2335   -2.3045    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2338    2.3041   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7743   -3.6802    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7751    3.6769   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1817   -1.1305    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1817    1.1313   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6524   -1.2339   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6509    1.2362    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3288   -2.9937   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3302    2.9946    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7345   -2.7849    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7350    2.7795   -2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4161   -1.6205   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4179    1.6233    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3915   -2.4886   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3935    2.4908    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4913   -1.2243    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4951    1.2231   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4163   -0.6536    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4181    0.6535   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6341   -2.4254    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6349    2.4242   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3126   -4.4298    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0988   -4.2061    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3134    4.4277   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0998    4.2014   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4048   -0.5534   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4033    0.5563    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9623    0.0005    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1015   -3.6634   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1029    3.6638    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1866   -1.9748    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2591   -3.3748    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1873    1.9673   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2586    3.3671   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4848   -1.2360   -4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4871    1.2398    4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2177   -2.7759   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2200    2.7783    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0758   -1.6537    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8361   -0.4362    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0810    1.6529   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8415    0.4343   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1030    0.0687    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9872   -1.4559    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1067   -0.0681   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9868    1.4563   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 22  2  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 23  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  2  0  0  0  0
- 15 25  2  0  0  0  0
- 16 26  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 31  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
- 36 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9935079
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-3
-5
-2
-6
-11
-10
-7
-8
-4
-9
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.56
-10 -0.05
-11 0.06
-12 0.06
-15 -0.15
-16 -0.15
-17 -0.3
-18 -0.3
-19 0.26
-2 -0.56
-20 0.26
-21 0.62
-22 0.62
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.28
-28 0.28
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.28
-34 0.28
-35 0.28
-36 0.28
-37 0.15
-38 0.15
-4 -0.57
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-5 -0.56
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 0.05
-7 0.05
-8 -0.49
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-5 6 9 13 15 17 rings
-5 7 10 14 16 18 rings
-5 8 11 12 21 22 rings
-6 13 15 23 25 29 31 rings
-6 14 16 24 26 30 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009798E700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.3999
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.156
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 17611761393192184503
-11578080 2 17677038037645752943
-12156800 1 17343747556835635110
-12786520 15 14978529691293202083
-19315092 285 16879889873492936035
-19930381 70 17895189970063148698
-20600515 1 17908135483020220715
-20642791 239 17902829308650743093
-20715895 44 17684638832300305925
-20764821 26 16965185970181665682
-20905425 154 18197494026267768887
-23559900 14 18053952744808055655
-35225 105 17986372427043386108
-469060 322 17040935166036182337
-57527306 92 18411696595862645798
-57527452 28 18410858750832934808
-57527585 103 17399014539039871726
-57527585 21 16407841932333784312
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-696.57
-6.72
-5.06
-3.19
-3.25
-0
-0
-0
-0
--1.32
-0
--2.75
-0
--0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.463
-
-> <PUBCHEM_SHAPE_VOLUME>
-374.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340384.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340384.sdf
deleted file mode 100644
index 7fc37167c6f0bc14529ae86668ac7296b19332a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340384.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-10363069
-  -OEChem-10062121593D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -0.9245   -1.8367   -2.5620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3971    3.6376    0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3454    0.7193   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4178   -5.8237    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3447   -0.3271    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8513    2.9737   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1398    0.2487   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3108    0.6713    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6493    2.0421    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0569    0.3443    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0419    1.3364    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1042   -1.7369    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6647    0.1138   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0734    2.4578    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0877    1.3832    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3392    3.0359    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6839    2.6787    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4401    0.9650   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8991   -2.5272   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0759   -2.3370    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5283    1.6366   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6689   -3.8972   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8458   -3.7070    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3948    1.7686    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8323   -0.1960   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6423   -4.4870    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7198    1.3696    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1825   -0.5070   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3362   -0.7060    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3684   -0.7131   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0789    4.0906    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4148    3.4823    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2321   -1.7415    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5098   -4.5084   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8260   -4.1607    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1550    2.6705    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1453   -0.8510   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5032    1.9571    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5421   -1.3976   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8248    3.2591   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1801    3.7312    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2982   -6.2064   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 21  2  0  0  0  0
-  4 26  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 27  2  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 33  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 34  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 36  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 37  1  0  0  0  0
- 27 38  1  0  0  0  0
- 28 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10363069
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.15
-12 0.1
-13 -0.05
-14 0.47
-15 0.03
-16 -0.15
-17 -0.15
-19 0.18
-2 -0.57
-20 -0.15
-21 0.62
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.16
-28 0.16
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.53
-40 0.37
-41 0.37
-42 0.45
-5 -0.3
-6 -0.8
-7 -0.62
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 6 donor
-1 7 acceptor
-6 12 19 20 22 23 26 rings
-6 5 8 9 13 14 15 rings
-6 7 18 24 25 27 28 rings
-6 8 9 10 11 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-009E20BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.01
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.77
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17762057632731155281
-10411042 1 17617659203802912794
-107951 10 18410297990812006118
-10906281 52 18129964328767403468
-10940486 97 18188500202179894556
-1100329 8 18337952410458277913
-11014199 57 17905047311171473314
-11135926 11 18409441472271703477
-12107183 9 17618524502469848083
-12553582 1 17474679819928249662
-12788726 201 18195791089047156139
-13140716 1 18051980512947124328
-13540713 5 17624405386845862793
-13785724 45 17473850779181556138
-138480 1 17401485944736411706
-14251757 5 18265351649534226020
-14659021 117 18123732399950258192
-14790565 3 18338802212719320808
-14844126 61 18264202672873681810
-14866123 147 18338514252394578475
-15042514 8 18265618860702792435
-15664445 248 17120584909259547263
-15927050 60 18411980235134186647
-15961568 22 17112966367252792962
-16719943 64 18409729534873684114
-17980427 23 12468643777506205637
-19591789 44 18266741289959574584
-20028762 73 18271247231304587719
-20197701 30 18340483370361229317
-20567600 347 18264497187070266239
-20775438 99 17119974057662253767
-20905425 154 17404865851869559455
-21033648 29 18342163454209826840
-21133410 171 17187787442576767650
-21133410 230 17757037433651114211
-21133665 82 18270124484040773806
-21781051 124 17970653924502380923
-21796203 349 16396943487280059025
-22849339 104 18266202641559057110
-23366157 5 17393334204298668289
-23558518 356 17827918752263407800
-23559900 14 18342735269724599120
-23598288 3 18044952395835409058
-23728640 28 18410011082543079122
-283562 15 18270683056695260705
-3178227 256 18338248119774129553
-3298306 158 18268149755938894758
-3383291 50 18410571829136475963
-340366 18 18041284360663558692
-3411729 13 18053105026080845873
-38695281 34 18200593588733964365
-4015057 19 17774142643460779504
-4073 2 18338232778525221552
-5080951 261 17970602264952476400
-5265222 85 18336840714435733324
-5309563 4 17185598460399891170
-532947 4 18269281148935231726
-5385378 56 18122351177365878113
-59025328 239 16621776568050256127
-59755656 215 18193558870474891085
-613672 6 17475774924999110554
-6138700 20 18196378009439552662
-6669772 16 18340769226188946270
-6700243 42 15972728785612712791
-9709674 26 18269273637607130004
-9981440 41 18335146341241459555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-545.55
-9.43
-6.18
-1.18
-12.1
-7.59
-0.46
--6.87
-0.04
--6.08
--1.15
--0.32
-1.25
-0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1212.815
-
-> <PUBCHEM_SHAPE_VOLUME>
-290
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340611.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340611.sdf
deleted file mode 100644
index 16659bb931d74b9a429771f92a92e99d56b939d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340611.sdf
+++ /dev/null
@@ -1,339 +0,0 @@
-44353130
-  -OEChem-10062121593D
-
- 71 78  0     1  0  0  0  0  0999 V2000
-   -1.3571   -0.5940    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2703    0.4010   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5460   -0.8238   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2760   -1.5352   -0.8718 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.6143    1.2502    0.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2614   -1.6163    0.6085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2675    1.4984   -0.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3298   -1.2062    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.7942    0.5553    1.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.8306    0.2261    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1561   -2.1718    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0617   -1.7454    1.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6648    0.8167    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0820   -0.5451    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4980    1.3285    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1840   -0.3382   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7001    1.7713    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5148    2.6083    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4790   -0.7540    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1682   -2.7221   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5173   -1.9076   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1176   -2.6910    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8466    2.9539    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0489    1.5553   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4270   -2.2212    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4416    0.2261   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9741    0.0256    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1944    2.4510   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5199    3.5904    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8307   -4.0717    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8642    0.1777   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1559    4.3085   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2101    1.7741   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4158   -3.2000   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1731    4.9117   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1503    5.2724   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8388   -4.9939    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1169   -4.5648   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8496   -1.3213    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6397    0.9492    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4823   -3.1887    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6627   -2.2436   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9763   -2.5411    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7713    1.6711    3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1988    0.6718    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0750    2.1924    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6205    0.4900   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8793   -0.6613   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9410   -2.8440   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5504   -3.6238   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6120   -2.5455    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2680   -1.9808   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7829   -1.1785   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0872   -2.9096   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7697   -0.7007    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4090    0.1554    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4879    0.9768   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0375    3.0009   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4544    3.1204    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5590    3.3974    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1659   -4.4289    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1838    4.6069   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5702    1.7567   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1976    2.1241   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9804    2.4014   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4292   -2.9113   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2179    1.7651   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9508    5.6691   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4066    6.3048   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6171   -6.0572    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8948   -5.2919   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 67  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 23  1  0  0  0  0
- 18 29  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 32  2  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 34  2  0  0  0  0
- 26 31  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 60  1  0  0  0  0
- 30 37  1  0  0  0  0
- 30 61  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 68  1  0  0  0  0
- 36 69  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 70  1  0  0  0  0
- 38 71  1  0  0  0  0
-M  CHG  1   4   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44353130
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.28
-12 0.54
-13 -0.05
-14 -0.05
-16 0.5
-17 -0.01
-18 -0.15
-19 -0.01
-2 -0.56
-20 0.5
-21 0.5
-22 -0.15
-24 -0.14
-26 0.09
-28 0.44
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.54
-32 -0.15
-33 0.28
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -1.01
-5 -0.04
-6 -0.04
-60 0.15
-61 0.15
-62 0.15
-66 0.15
-67 0.37
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-71 0.15
-8 0.5
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 5 13 17 18 23 rings
-5 6 14 19 22 25 rings
-5 7 24 26 28 31 rings
-6 1 8 9 10 11 12 rings
-6 13 14 17 19 24 26 rings
-6 18 23 29 32 35 36 rings
-6 22 25 30 34 37 38 rings
-7 1 5 6 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C66A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-225.1184
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-77.071
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10675989 125 18409166623564444836
-1100329 8 17762909057881810722
-11115154 58 17846489371319419753
-11135609 187 18338517576577783824
-11135926 11 18410569591442209623
-11227688 84 18265922240113829274
-11445158 3 17247559118890415977
-11513181 2 18125729980987869014
-12788726 201 18263354811553221633
-13140716 1 16756925299448007608
-1361 2 18194959879741293709
-13642711 20 18338504365278993910
-13911987 19 18190191250852189972
-14068700 675 18059291088281711169
-14537116 161 17618169081504952565
-14790565 3 18265338502323146325
-15320467 1 18410575101906316767
-15324884 4 17319571680312062449
-15420108 30 17769398040650027313
-15484559 13 18268135629623530303
-15840311 113 18189905206721521973
-15927050 60 17978237054678742588
-16728300 4 17536267623912728994
-18681886 176 18267578203472110122
-19319366 153 17767961297022300111
-19591789 44 18338527442813676594
-19930381 70 18409727387179013387
-20028762 73 18343865520353931646
-20764821 26 18264215712256968956
-20775438 99 17762289753641945933
-21133410 171 17469550267346683503
-23559900 14 18196083567898786913
-24771293 8 18057031635295877320
-24771750 20 17899425469727850293
-266924 87 18337392643481220126
-283562 15 18413113857640050088
-3380486 145 18263943067596193961
-3882209 13 17830418753831632122
-4353968 344 18341333276677304006
-463206 1 18338232777343858911
-469060 322 18411704296016347616
-484989 97 17688030125339442491
-57527585 103 17242763946411722304
-70251023 43 18192713341373816539
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.49
-9.3
-6.96
-1.27
-2.16
-1.96
--0.11
--4.33
-3.3
--3.28
-0.34
-1.36
--0.06
--0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1702.832
-
-> <PUBCHEM_SHAPE_VOLUME>
-383
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340776.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340776.sdf
deleted file mode 100644
index 3cc89da9c3abdbe108281a5f9070214728518d33..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340776.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-10141037
-  -OEChem-10062121593D
-
- 61 66  0     0  0  0  0  0  0999 V2000
-    2.6873   -2.3037   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6868    2.3030    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5568   -2.2931    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5566    2.2941   -0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6072    0.0004    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0684   -2.9335   -0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0688    2.9335    0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9592    0.0004   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3210   -2.9789    1.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3235    2.9785   -1.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6687   -1.5385    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6686    1.5392   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7871   -0.6707    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7871    0.6715   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7435   -1.6843    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7416    1.6846   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2391   -2.5704    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2406    2.5705   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2502   -2.3469   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2515    2.3480    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7678   -3.7443   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7670    3.7431    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1925   -1.1302    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1925    1.1312   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6045   -1.1537    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6007    1.1537   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7345   -2.8805   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7330    2.8782    2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4962   -1.5476    3.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5009    1.5475   -3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4002   -2.4387    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4044    2.4383   -2.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4869   -1.3069   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4868    1.3063    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4077   -0.6956   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4077    0.6955    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6578   -2.5090   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6607    2.5104    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0994   -4.3011   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3042   -4.4626   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0982    4.2991    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3038    4.4621    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9729    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3284   -0.4548    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3241    0.4548   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2673   -3.5001   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1909   -2.0916   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2650    3.4969    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1891    2.0885    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6437   -1.1621    4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6497    1.1620   -4.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2671   -2.7566    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2722    2.7559   -3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0755   -1.7686   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8348   -0.5341   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8350    0.5330    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0752    1.7678    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9736   -1.4793   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0991    0.0051   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9739    1.4794    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0988   -0.0057    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 24  2  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 31  2  0  0  0  0
- 10 18  1  0  0  0  0
- 10 32  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 27  1  0  0  0  0
- 21 39  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10141037
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-11
-8
-2
-9
-4
-10
-7
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.56
-10 -0.57
-11 -0.05
-12 -0.05
-13 0.06
-14 0.06
-17 0.11
-18 0.11
-19 -0.3
-2 -0.56
-20 -0.3
-21 0.26
-22 0.26
-23 0.62
-24 0.62
-25 -0.15
-26 -0.15
-27 0.28
-28 0.28
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.16
-32 0.16
-33 0.28
-34 0.28
-35 0.28
-36 0.28
-37 0.15
-38 0.15
-4 -0.57
-43 0.37
-44 0.15
-45 0.15
-5 -0.56
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 0.05
-7 0.05
-8 -0.49
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-1 9 acceptor
-5 6 11 15 17 19 rings
-5 7 12 16 18 20 rings
-5 8 13 14 23 24 rings
-6 10 16 18 26 30 32 rings
-6 9 15 17 25 29 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009ABD6D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.1267
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.352
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 13756689699036544369
-12156800 1 17243258773951990022
-12422481 6 18045191908892162944
-12539773 59 16608808953892799042
-133893 2 18040427803272955141
-13402501 40 18344145895617878376
-13761468 95 15164360080266134966
-14955137 171 18125187990537609763
-19930381 70 18202003192267706986
-20600515 1 17896033407557322184
-20764821 26 18271807900508639578
-20905425 154 18117261576135698912
-23559900 14 18341342136171709084
-3493558 16 15192500112956420609
-35225 105 17900500633370056374
-469060 322 15291900491435495147
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-686.61
-6.79
-5.03
-3.06
-3.18
-0
-0
-0
-0
--1.43
-0
--2.57
-0
-1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1527.614
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340921.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340921.sdf
deleted file mode 100644
index 5d9811fd4c47124dbd110fc9b455cc69ddd97f2a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340921.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-19959069
-  -OEChem-10062121593D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -2.3665   -3.6349    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4285    5.8278   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3208   -0.7671   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3315    0.3179   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8178   -3.0054   -0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1579   -0.2158   -0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2936   -0.6690   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6261   -2.0354    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1007    1.7326   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0736   -0.3379   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6471   -0.1363   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0625   -1.3189    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0474   -2.4608    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0638   -1.4040   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1019    2.4632    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3663   -3.0177    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7095   -2.6547    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8736    2.3782   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -0.9424   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8760    3.8393    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3424    1.7974    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6478    3.7544   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6489    4.4849   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5010   -1.6713   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4086   -1.8296   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8580    0.3077    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7328   -1.4219   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2069    0.6198    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3481    0.7021   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3533    0.6791   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1104   -4.0679    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4441   -3.4449    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8700    1.8198   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8763    4.4129    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3454    1.3604    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5978    1.0158    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2706    2.5062    3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4714    4.2516   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1638   -2.8071   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1768    1.0354    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5111   -2.0737   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5707    1.5790    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1444   -3.7524    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7885   -3.2996   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4640    6.1718    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 43  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 27  2  0  0  0  0
-  6 28  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-19959069
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-3
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.05
-13 0.47
-14 0.03
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.15
-2 -0.53
-20 -0.15
-21 0.14
-22 -0.15
-23 0.08
-24 0.62
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.3
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.37
-45 0.45
-5 -0.8
-6 -0.62
-7 0.1
-8 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 acceptor
-6 4 7 8 11 13 14 rings
-6 6 19 25 26 27 28 rings
-6 7 8 10 12 16 17 rings
-6 9 15 18 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-01308D1D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.2037
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.77
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18193265309338513063
-10165383 225 17910126715515945312
-10411042 1 18338237175311417399
-10670039 82 18337125497132464644
-10937287 8 17617657661846161556
-1100329 8 18193560188707668627
-11045515 52 18335699472678212541
-11049842 53 16817713972600444461
-12107183 9 17541087672736986866
-12403259 226 18342453734295839306
-12788726 201 18260541186967242082
-13140716 1 18336557113185934042
-138480 1 15528268729270915164
-14347332 77 18339920407961223606
-14955137 171 18264784318688211211
-15439362 3 17833542771714607381
-15961568 22 18267022941995685500
-16087824 20 18266178341214766701
-167882 2 17760927742276253503
-17980427 23 17774737445381563763
-19611394 137 17393047657646291250
-20510252 161 18340483378908965834
-20600515 1 18270696353913093015
-21049683 271 18116156760682267919
-21304253 13 18412266168597459281
-21641784 216 18339098046235250460
-21927370 108 18264790868107065018
-22122407 14 15213600974398123854
-221357 26 18272934908533323630
-23366157 5 17539398139311712211
-23557571 272 18341617005683487774
-23558518 356 18045509612150506154
-23559900 14 18122332739324412131
-23845131 108 17616823132658122217
-24771750 20 17542230502533926669
-25019877 29 16988288697634814942
-266924 87 18267297621627492591
-283562 15 18336544919605118522
-3178227 256 18263939881474772139
-350125 39 18050571733413982298
-469060 322 18409455769126003896
-474 4 16899045367313297832
-5252454 2 17831595171528367100
-6004065 56 18197206173602773287
-6677587 24 15077013927298681549
-7399639 24 18202555194951143974
-9981440 41 17615966608615148704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.68
-9.49
-6.19
-1.08
-12.5
-7.67
-0.32
--6.73
--0.87
--6.05
--0.43
--0.43
-1.02
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1216.764
-
-> <PUBCHEM_SHAPE_VOLUME>
-286
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL340935.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL340935.sdf
deleted file mode 100644
index af0117ae0f3e119391c9d1bc369877b1ed18cfef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL340935.sdf
+++ /dev/null
@@ -1,307 +0,0 @@
-10206423
-  -OEChem-10062121593D
-
- 62 67  0     0  0  0  0  0  0999 V2000
-    2.6770   -2.2964    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7050    2.2559   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5647   -2.2703   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5368    2.3177    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6098   -0.0259    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0791   -2.9236    0.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0451    2.9192   -0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9532    0.0261    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3466    2.9901    1.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6722   -1.5339   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7853   -0.6583    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7771    0.6842    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6533    1.5458    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7554   -1.7099   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2322   -2.5971   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2544   -2.3223    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7262    1.7042    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2615    2.5764    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2315    2.3346   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7449   -3.7196    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7957    3.7082   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1934   -1.1094    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1795    1.1523    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6610   -1.1863   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3073   -2.9781   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7114   -2.8448    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5895    1.1954    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7542    2.8229   -2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4062   -1.5634   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3753   -2.4473   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5137    1.5963    3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4228    2.4718    2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4797   -1.2919    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4950    1.2408   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4057   -0.7064    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4138    0.6431   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6572   -2.4607    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6394    2.4826   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2780   -4.4622    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0659   -4.2529    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1303    4.2583   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3386    4.4333   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4084   -0.4934   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0751   -3.6600   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9670    0.0323    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1692   -2.0398    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2319   -3.4516    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3173    0.5080    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2038    2.0283   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2897    3.4252   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4790   -1.1591   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2006   -2.7269   -3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6593    1.2278    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2919    2.7946    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0636   -1.7413    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8309   -0.5074    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8355    0.4649   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0848    1.6819   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9686   -1.5030    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0997    0.0005    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0976   -0.0734   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9880    1.4322   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 28  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 23  2  0  0  0  0
-  5 35  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 32  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 24  2  0  0  0  0
- 15 25  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 27  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 28  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 35 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10206423
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-9
-14
-15
-6
-7
-5
-8
-11
-16
-10
-12
-13
-17
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 -0.05
-11 0.06
-12 0.06
-13 -0.05
-15 -0.15
-16 -0.3
-18 0.11
-19 -0.3
-2 -0.56
-20 0.26
-21 0.26
-22 0.62
-23 0.62
-24 -0.15
-25 -0.15
-26 0.28
-27 -0.15
-28 0.28
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.16
-33 0.28
-34 0.28
-35 0.28
-36 0.28
-37 0.15
-38 0.15
-4 -0.57
-43 0.15
-44 0.15
-45 0.37
-48 0.15
-5 -0.56
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 0.05
-7 0.05
-8 -0.49
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-1 9 acceptor
-5 6 10 14 15 16 rings
-5 7 13 17 18 19 rings
-5 8 11 12 22 23 rings
-6 14 15 24 25 29 30 rings
-6 9 17 18 27 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-009BBCD700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.7649
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.254
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 17612042868174169911
-11578080 2 17677318413116123543
-12156800 1 17272251804660057174
-12786520 15 14906753572232010795
-19315092 285 16952228942518150091
-19930381 70 17967529039077793786
-20600515 1 17908416958028540891
-20642791 239 17903110783627460229
-20715895 44 17684920307277016565
-20764821 26 16965750023957506250
-20905425 154 18197494021956951343
-23559900 14 18053953844309133959
-35225 105 17986653902025358516
-469060 322 16969159038369271185
-57527306 92 18411696595862645782
-57527452 28 18410859850344523592
-57527585 103 17399297117828458718
-57527585 21 16336065813262011056
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-691.59
-6.75
-5.04
-3.12
-3.23
-0.12
-0.06
-0.03
--0.12
--1.37
-0.06
--2.67
--0.11
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1537.542
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL342767.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL342767.sdf
deleted file mode 100644
index ae51e47e918c814a6011047481399f740b173359..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL342767.sdf
+++ /dev/null
@@ -1,292 +0,0 @@
-44364200
-  -OEChem-10062121593D
-
- 52 59  0     1  0  0  0  0  0999 V2000
-   -2.2991   -4.0815    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3005   -4.0807    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002    2.9672   -1.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4893    1.3494   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4890    1.3498   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0007   -4.4593    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2104    2.7767   -0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2096    2.7770   -0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2416    3.4425    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2395    3.4423    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7123    0.2240   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7123    0.2242   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0015    3.1309    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3322   -1.0893   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3326   -1.0888   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7804    0.8042   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7803    0.8050   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7206   -0.6196   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7208   -0.6189   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6891   -2.3205    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6899   -2.3202    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    4.2823   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0236    1.4742   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0234    1.4754   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1458   -3.7014    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1469   -3.7009    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9534   -1.3206   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9538   -1.3195   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2079    0.7394   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2077    0.7408   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1752   -0.6427   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1755   -0.6414   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0473    3.1885   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0468    3.1894   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1313    3.1350    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3160    4.5301    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3142    4.5300    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1285    3.1345    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0018    3.7272    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0018    2.0791    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002    5.1102   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8752    4.3908   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8757    4.3909   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0774    2.5585   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0769    2.5596   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9761   -2.4035    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9767   -2.4024    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0008   -5.4721    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1624    1.2586   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1621    1.2601   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1032   -1.2066    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1037   -1.2050    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 27  2  0  0  0  0
- 19 28  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 30  1  0  0  0  0
- 24 45  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364200
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-11 -0.05
-12 -0.05
-14 -0.01
-15 -0.01
-16 -0.15
-17 -0.15
-2 -0.57
-20 0.09
-21 0.09
-22 0.27
-23 -0.15
-24 -0.15
-25 0.54
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.04
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.04
-50 0.15
-51 0.15
-52 0.15
-6 -0.49
-7 0.53
-8 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 6 donor
-5 4 11 14 16 18 rings
-5 5 12 15 17 19 rings
-5 6 20 21 25 26 rings
-6 11 12 14 15 20 21 rings
-6 16 18 23 27 29 31 rings
-6 17 19 24 28 30 32 rings
-6 3 7 8 9 10 13 rings
-7 3 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F1A800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.8964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-72.394
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17912079452698998305
-10190108 129 17834715653888613921
-10411042 1 17833833046789813094
-10675989 125 17613989700194202021
-10930396 42 18123435472135248936
-10967382 1 18410292497342975959
-1100329 8 18339643472173308563
-11513181 2 17915457182189003023
-11578080 2 16770693241942603754
-12788726 201 18271535225709155912
-13140716 1 18268428121190490810
-13402501 40 18410573993741405253
-138480 1 17185313145543134846
-13911987 19 18334861627390143340
-14178342 30 17691957177383627738
-14223421 5 17976538312696308740
-14790565 3 18410300206772628372
-15320467 1 18410293622571270182
-15927050 60 17765154260251650564
-16728300 4 17462817936400984458
-19591789 44 18338236089042906859
-19930381 70 18337670789557810279
-20028762 73 18272647973993966231
-20510252 161 18341894048359391832
-20600515 1 18340496658958570364
-20642791 178 18261688059690222053
-20775438 99 17048476110305480159
-20905425 154 18052257297634756102
-22113638 7 18336545022647007780
-23559900 14 17762612197883976084
-283562 15 18340770321484578352
-3178227 256 18336841883046067875
-335352 9 18410293652641400919
-3380486 77 18336281109950202796
-350125 39 18050569543318336274
-3882209 13 16902675401401595230
-392239 28 18341898437435907098
-469060 322 18264780873781626512
-484989 97 18120652694126025647
-5171179 24 17769369766394442370
-5486654 2 18410859867102412756
-57527358 35 15575819617864446300
-57527585 103 17462886140027743323
-59755656 215 18338520729495294454
-6004065 56 18200017569021033327
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.88
-8.05
-6.11
-0.94
-0
-2.13
--0.15
-0.73
-0.41
-0
--0.3
-0
--1.18
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1468.197
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL344314.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL344314.sdf
deleted file mode 100644
index ead6bcde35aaed9236555027267bde7ff407f33a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL344314.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-3544
-  -OEChem-10062121593D
-
- 30 31  0     0  0  0  0  0  0999 V2000
-    1.2208    0.6091    1.4655 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0484    1.8043    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6652    0.1003    2.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0757   -0.6465    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2735   -1.8728   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4025   -1.1250   -2.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1207    0.8789    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1619   -0.0484    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2019    0.2446   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6148   -0.4419   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1123    2.0756   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1834    1.4517   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8474   -1.3143   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1989   -1.2565    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1414    2.3613   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2195   -0.7011   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2614   -2.1193    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8564   -1.6174    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8767    0.6115   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8438   -0.7125   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6816    2.8086   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9786    1.6904   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5889   -2.3703   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6063   -1.0663   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4388   -1.5931    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1325    3.2924   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0502   -0.5376   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3219   -3.0691    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2548   -1.6761   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6775   -0.1513   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3544
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-23
-18
-2
-12
-16
-11
-7
-14
-5
-20
-19
-9
-21
-10
-13
-4
-6
-8
-22
-3
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-10 0.36
-11 -0.15
-12 -0.15
-13 0.27
-14 -0.15
-15 -0.15
-16 0.16
-17 0.16
-18 0.42
-2 -0.65
-21 0.15
-22 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.36
-3 -0.65
-30 0.36
-4 -0.91
-5 -0.62
-6 -0.99
-7 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 6 donor
-6 5 8 9 14 16 17 rings
-6 7 8 9 11 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000DD800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-27.985
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.64
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10465860 71 18114181972941768871
-10764073 3 16537134573869366211
-11127187 94 18340491049715041606
-11582403 64 15677920280394364736
-11640471 11 16153702081625545614
-12202030 40 18131342042289597730
-14022347 108 18040705996530771817
-14817 1 13094578935890185320
-15375462 175 18116695362313068195
-15475509 8 18409733933405342989
-15502708 8 18261960639187684789
-16752209 62 17896298265305285629
-16945 1 17969197037278134441
-18915476 22 17630868560473653600
-19766037 51 18412832403652378918
-20645476 183 16806715171524670793
-20711985 344 18261384521160017329
-20871999 31 18261112941650657613
-21061003 4 17346322570128905382
-21095088 737 16954829476996619366
-22802520 49 18339912749427074377
-23526113 38 17987212483511762496
-23557571 272 18336535105799993520
-23559900 14 17978765962821934610
-2748010 2 17680965681989839317
-4463277 69 17986663977781687143
-5262128 65 18041857197873872724
-576247 118 18262528103426112011
-7097593 13 12319449949289974462
-7364860 26 17613146795355646217
-77492 1 14548443799511791216
-81228 2 18115010975040336985
-84936 31 17629755931905050712
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-327.02
-5.75
-2.37
-1.9
-4.87
-0.61
-0.54
--3.05
--4.02
--1.57
--0.27
-1.85
-0.01
-1.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-682.465
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL345384.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL345384.sdf
deleted file mode 100644
index b18bf40771db6094b40a28e0652ba49dc1f88ee0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL345384.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-44370465
-  -OEChem-10062121593D
-
- 68 74  0     1  0  0  0  0  0999 V2000
-   -3.0731   -4.0175   -0.2454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1784    3.7675   -0.1269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.0151    0.9662   -2.3928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6575    0.1899   -0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6761    0.0529    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1652    1.0894   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4869   -1.5606    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7358   -0.2029   -3.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2664   -2.3086    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2072    2.3207    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4414   -0.8862   -0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1180   -1.4501    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1566    1.3317    0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6492    0.0120    0.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5709   -1.0389   -0.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.2989   -0.9282    1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.7538   -0.4989    1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.0271   -0.7448    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8180    0.7521    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.9887    0.6298   -1.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.3122   -1.3699    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6306   -2.7481    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0077    0.6546    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7963   -2.7444    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5284   -0.7082    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2749    1.3110    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5094    0.6794    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6169   -0.2004   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7205    2.6725    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9050   -1.1480    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7060    2.6411    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3597   -3.9428   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8737    1.1531    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4431   -4.0029    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6733   -5.1564    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7066   -5.1880    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3318    3.9466    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0903    0.0295    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4683    3.8175    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9064    1.3529    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5623    5.1133    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8161    5.0476    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7504    0.0518   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4363    1.2624   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0049   -1.7592   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2484   -1.8843    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2109   -0.3035    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3866    1.5627    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8802    1.6269   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5736    0.2272   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7813   -1.2403   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1011    1.0664    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1421    0.0563    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5199   -4.0690    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4159   -2.3355    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2102   -6.0998   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2228   -6.1436    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4063    4.0388    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4124   -0.8693    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4023    0.9166    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8199    1.8791    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3593    1.9971    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2159    0.4245    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1578   -0.7273   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0515    6.0812    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3832    5.9747    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2921    2.1556   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2897    1.4524   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 44  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 64  1  0  0  0  0
-  9 30  2  0  0  0  0
- 10 33  2  0  0  0  0
- 11 43  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 30  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 23  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 37  1  0  0  0  0
- 31 39  1  0  0  0  0
- 32 35  2  0  0  0  0
- 34 36  2  0  0  0  0
- 34 54  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 41  2  0  0  0  0
- 37 58  1  0  0  0  0
- 38 43  1  0  0  0  0
- 38 59  1  0  0  0  0
- 38 60  1  0  0  0  0
- 39 42  2  0  0  0  0
- 40 61  1  0  0  0  0
- 40 62  1  0  0  0  0
- 40 63  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 43 44  1  0  0  0  0
- 44 67  1  0  0  0  0
- 44 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370465
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-21
-2
-4
-5
-12
-22
-28
-8
-15
-20
-9
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.18
-10 -0.57
-11 -0.57
-12 -0.04
-13 -0.05
-14 -0.42
-15 0.54
-16 0.28
-17 0.28
-18 -0.05
-19 0.28
-2 -0.18
-20 0.28
-21 -0.01
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-28 0.28
-3 -0.29
-30 0.54
-31 -0.15
-32 0.18
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.36
-39 0.18
-4 -0.56
-40 0.28
-41 -0.15
-42 -0.15
-43 0.45
-44 0.35
-5 -0.68
-52 0.27
-53 0.4
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-6 -0.56
-64 0.4
-65 0.15
-66 0.15
-7 -0.68
-8 -0.68
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 10 acceptor
-1 11 acceptor
-1 12 cation
-1 13 cation
-1 13 donor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 8 donor
-1 9 acceptor
-5 12 18 21 22 24 rings
-5 13 23 26 29 31 rings
-5 14 25 27 30 33 rings
-6 18 21 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 29 31 37 39 41 42 rings
-6 4 15 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02A50A2100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-196.982
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.063
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18267882600631692513
-102385 1 17690564087239397936
-1100329 8 18266739262740311889
-11135926 11 18336541625686715519
-11136131 41 18045495314447322554
-11285246 1 17767933752954231767
-12058002 1 17414475862953909008
-12677640 9 18269274737503892851
-12788726 201 18334010563105177536
-13140716 1 18267018539099916345
-13911987 19 18335130994912036207
-14068700 675 18060695100586414161
-14117953 113 18412267220611492589
-14394314 77 18411984654465403057
-14790565 3 18410860932201762456
-14955137 171 18191600837327051650
-15320467 1 18410852136119081937
-15324884 4 17607501812781024685
-15328829 1 17604412039430981584
-15927050 60 17765432046189057348
-15950262 2 15719942524075376212
-16087824 20 18338238159513296473
-19311894 1 18268144430190685454
-19319366 153 17822005420052893898
-19611394 137 18042701674650113483
-20764821 26 18336536231054687581
-20775438 99 16974723065221330671
-21796203 349 17901988357948117057
-22311459 1 18411136918394872097
-22440779 20 16376951565753420394
-23559900 14 18270392936391858168
-24771293 8 18057870519897454624
-3178227 256 18337405910809193425
-350125 39 18410293580165293200
-5265222 85 18336553819135837668
-9961470 85 18055062413838405481
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-849.21
-13.48
-6.87
-1.43
-8.89
-1.09
-1.18
--2.22
-2.55
--2.04
--0.74
--0.64
--0.16
--0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1890.27
-
-> <PUBCHEM_SHAPE_VOLUME>
-454.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL345881.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL345881.sdf
deleted file mode 100644
index af423300816963af584610a851544aaf8d34f8c6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL345881.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-44370226
-  -OEChem-10062121593D
-
- 65 71  0     1  0  0  0  0  0999 V2000
-    0.9490   -0.0506    5.6943 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.2391    3.8460   -0.8279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1089   -3.9325   -0.3908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7387   -0.3769   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5264    0.0648    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3442   -0.8665   -0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6476    0.8609    1.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2614   -1.1777   -3.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1892    2.3738   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2647   -2.2336    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4044    1.2796    3.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2034    1.3469   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1580   -1.4321   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6158    0.0783    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6456    0.8886   -0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3390    0.8002    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.6964    0.0826    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1605   -0.0734   -0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.0748   -0.7606   -1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9656    0.6803   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2349    1.3468   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2464    2.6583   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9885   -0.7172   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6768    2.7013   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2787   -1.3303   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4739    0.7271   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4967   -0.6595   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2846   -0.5107   -3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7652   -2.7073   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5196    3.8270   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3344   -2.7239   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2883    3.9781   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8412    1.2103   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8788   -1.0854    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1327    5.0605   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5150    5.1370   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4182   -3.9578   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6590    0.4101    2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4956   -0.1020   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3930   -3.9240   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6833   -5.1482   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2993   -5.1294   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7383   -0.4589    3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1220    1.5608   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4520    1.8226    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6665   -0.8982    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3667    0.9182   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1416   -1.8378   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2100    0.5566   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2575   -0.8844   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1073   -1.1911   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7194    1.7293    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3658    4.0780   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6263    0.0993    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4332    5.9847   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0041    6.1075   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4983   -4.0126    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3614   -0.6184   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6521   -0.0710    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4719    0.9067   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4111   -1.0033   -4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2038   -6.0977    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2401   -6.0741   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9925   -1.5130    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3037   -0.2601    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 43  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 33  2  0  0  0  0
- 10 34  2  0  0  0  0
- 11 38  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 51  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 54  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 32  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 34  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 37  1  0  0  0  0
- 30 35  2  0  0  0  0
- 31 40  1  0  0  0  0
- 32 36  2  0  0  0  0
- 32 53  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 41  2  0  0  0  0
- 37 57  1  0  0  0  0
- 38 43  1  0  0  0  0
- 39 58  1  0  0  0  0
- 39 59  1  0  0  0  0
- 39 60  1  0  0  0  0
- 40 42  2  0  0  0  0
- 41 42  1  0  0  0  0
- 41 62  1  0  0  0  0
- 42 63  1  0  0  0  0
- 43 64  1  0  0  0  0
- 43 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370226
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-2
-3
-15
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.23
-10 -0.57
-11 -0.57
-12 -0.04
-13 -0.05
-14 -0.49
-15 0.54
-16 0.28
-17 0.28
-18 0.28
-19 0.28
-2 -0.18
-20 -0.05
-21 -0.01
-22 -0.15
-23 -0.05
-25 -0.01
-26 0.09
-27 0.09
-28 0.28
-3 -0.18
-30 0.18
-31 -0.15
-32 -0.15
-33 0.54
-34 0.54
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.66
-39 0.28
-4 -0.56
-40 0.18
-41 -0.15
-42 -0.15
-43 0.29
-5 -0.43
-51 0.27
-52 0.4
-53 0.15
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-6 -0.56
-61 0.4
-62 0.15
-63 0.15
-7 -0.68
-8 -0.68
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 hydrophobe
-1 10 acceptor
-1 11 acceptor
-1 12 cation
-1 13 cation
-1 13 donor
-1 14 donor
-1 4 acceptor
-1 6 acceptor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 8 donor
-1 9 acceptor
-5 12 20 21 22 24 rings
-5 13 23 25 29 31 rings
-5 14 26 27 33 34 rings
-6 20 21 23 25 26 27 rings
-6 22 24 30 32 35 36 rings
-6 29 31 37 40 41 42 rings
-6 4 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02A5093200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-194.8427
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.055
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17907898057334126137
-1100329 8 18265619956004076471
-11421498 54 17604143731679781544
-11578080 2 16984907811216818795
-12058002 1 17342140058183039324
-12758862 11 18272373088430250602
-12758862 65 17390833112326054659
-12788726 201 18187081732910187400
-13140716 1 18265618860491802565
-13617811 41 18334864879160733109
-13636023 51 17987510584686703720
-14790565 3 18409459089415714069
-15297060 5 18268994181001616497
-15320467 1 18409733953988746174
-15439362 3 17110999349566659412
-16112460 7 18052562125118879491
-16114785 44 16900384847591213720
-18681886 176 18337667620156542289
-20600515 1 18195789972218171472
-21033648 29 18058997480549891161
-23559900 14 18053383481067299997
-3882209 13 17406239592922863830
-469060 322 18267043698691750129
-50150288 127 16519956096481486178
-5171179 24 17046224968190735873
-5265222 85 18340492283114583910
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-832.7
-8.84
-6.86
-3.26
-0.15
-0.08
-6.51
-0.28
--2.01
-4.02
--2.48
--4.31
-0.34
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1849.212
-
-> <PUBCHEM_SHAPE_VOLUME>
-455.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL347195.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL347195.sdf
deleted file mode 100644
index 4a13d58e9d201cb9ec004ee68fa46d9b8e4c1576..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL347195.sdf
+++ /dev/null
@@ -1,357 +0,0 @@
-44370224
-  -OEChem-10062121593D
-
- 65 71  0     1  0  0  0  0  0999 V2000
-   -5.1947    4.7028   -0.7703 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0247   -1.8876    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6163    1.0191   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5130   -1.0173    0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3707    0.5925   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2223   -2.9603    3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4623   -2.3693   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6798    2.2071    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7804    1.9563   -1.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1063   -1.2660    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2376    1.4940    0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9595   -0.0952   -0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3344   -0.8304    0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.0137   -0.5168   -1.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.4986   -0.2031   -0.8964 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1555   -1.3386   -0.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.3974   -1.5921    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2949   -0.6218    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5424   -1.3035   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5152   -2.5759   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3609    0.7662    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9431   -2.6407   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6688    1.3556    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7996   -0.7069   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8650    0.6703   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9741   -2.7797    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1983    2.7314    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2864   -3.7252   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7693    2.7700    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5146   -3.9186   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1507   -1.2079   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2589    1.0723   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3273   -4.9607   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7061   -5.0581   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8891    3.9636    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3458   -1.2649   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0795    3.9733    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2890    2.0277   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1916    5.1577    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8084    5.1603    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3124    3.2206    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3425   -0.0525    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9184   -1.3813   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9587   -0.1210   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0993   -2.2580   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4393   -0.7149    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8931   -3.6992    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0214   -2.6136    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7379    1.3206    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8290    0.7645   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3680   -3.7055   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5881   -4.0343   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9685   -0.1316   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2838   -5.8567   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1643   -6.0295   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9699    4.0015    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3778   -1.0522   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2891   -2.3151   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0953   -0.6130   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0007    3.9863    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6023   -3.7237    3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7408    6.0929    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2849    6.0983    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2986    3.5492    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8834    3.0012    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 41  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 31  2  0  0  0  0
-  8 32  2  0  0  0  0
-  9 38  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 49  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 53  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 35  2  0  0  0  0
- 28 33  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 37  2  0  0  0  0
- 30 34  1  0  0  0  0
- 30 52  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 39  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 60  1  0  0  0  0
- 38 41  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 62  1  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 41 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370224
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-30
-10
-19
-8
-22
-13
-32
-33
-20
-29
-23
-6
-7
-16
-31
-27
-9
-15
-25
-24
-17
-21
-28
-14
-18
-12
-4
-3
-34
-36
-35
-5
-37
-26
-2
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.23
-10 -0.04
-11 -0.05
-12 -0.49
-13 0.54
-14 0.28
-15 0.28
-16 0.28
-17 0.28
-18 -0.05
-19 -0.01
-2 -0.56
-20 -0.15
-21 -0.05
-23 -0.01
-24 0.09
-25 0.09
-26 0.28
-28 -0.15
-29 -0.15
-3 -0.43
-30 -0.15
-31 0.54
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.28
-37 -0.15
-38 0.66
-39 -0.15
-4 -0.56
-40 -0.15
-41 0.29
-49 0.27
-5 -0.68
-50 0.4
-51 0.15
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-6 -0.68
-60 0.15
-61 0.4
-62 0.15
-63 0.15
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 hydrophobe
-1 10 cation
-1 11 cation
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-5 10 18 19 20 22 rings
-5 11 21 23 27 29 rings
-5 12 24 25 31 32 rings
-6 18 19 21 23 24 25 rings
-6 2 13 14 15 16 17 rings
-6 20 22 28 30 33 34 rings
-6 27 29 35 37 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02A5093000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-163.5794
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.055
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18337377284266875650
-10675989 125 17760363293258257789
-1100329 8 18125161786947333386
-12107698 1 18272365404280363501
-12440605 4 17766853727846012282
-12788726 201 17905603298676816778
-12925494 130 18339635643197800177
-13140716 1 18266466412664833370
-13402501 40 18334856138538067439
-13911987 19 18337967774099368238
-140371 6 17761765170457480906
-14466204 15 18411693279641530280
-14790565 3 18411139156125626372
-15081414 286 18270977850834060432
-15082195 135 18196906947926596615
-15320467 1 18268145538207591941
-15324884 4 17825655918583384575
-15351339 4 17759791555992218233
-15439362 3 18053658359033065240
-15815584 197 18270133322234532750
-15927050 60 17548429103222077254
-21033648 29 18341884247101552408
-22311459 1 18412260666618363295
-23559900 14 18338228375597940105
-3178227 256 18339090400824516723
-350125 39 18337673134752170981
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-787.81
-12.06
-7.96
-1.27
-4.6
-3.41
--0.6
-2.63
-2.56
--0.48
--1.21
-1.87
--0.7
-3.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1765.773
-
-> <PUBCHEM_SHAPE_VOLUME>
-425
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL347466.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL347466.sdf
deleted file mode 100644
index a2ce2765d46c615185439e7e2745a43fd72394ac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL347466.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-44370225
-  -OEChem-10062121593D
-
- 65 71  0     1  0  0  0  0  0999 V2000
-    2.2750    3.8421   -0.6600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.1340   -3.9355   -0.2089 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7812   -0.3816   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5154    0.0665    1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3779   -0.8714   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6414    0.8609    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3499   -1.1879   -3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1652    2.3737   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2470   -2.2331    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3577    1.2823    3.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2331    1.3443   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1839   -1.4343   -0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5955    0.0787    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6766    0.8854   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3449    0.7996    0.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7033    0.0814    0.8777 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1936   -0.0778   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1232   -0.7665   -1.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9384    0.6784   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2084    1.3454   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2155    2.6558   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9632   -0.7189   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6477    2.6995   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2559   -1.3314   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4500    0.7264   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4746   -0.6600   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3602   -0.5198   -2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7436   -2.7085   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5531    3.8240   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3109   -2.7258   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2584    3.9765   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8183    1.2103   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8591   -1.0852    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0984    5.0576   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4824    5.1348   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3991   -3.9585    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6259    0.4153    3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5234   -0.1066   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4158   -3.9261   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6648   -5.1491    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2790   -5.1310    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7058   -0.4300    3.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1660    1.5559   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4516    1.8226    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6642   -0.8984    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4079    0.9128   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1871   -1.8434   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3388   -0.8944   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2902    0.5470   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1296   -1.1933   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7214    1.7284    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3371    4.0768   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6073    0.1002    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4696    5.9814   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9709    6.1054   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4807   -4.0128    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5079    0.9012   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6603   -0.0734    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3966   -0.6242   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5168   -1.0156   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1873   -6.0983    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2599   -6.0758    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3278   -0.2717    3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7953   -0.1425    5.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9817   -1.4829    3.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 39  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 60  1  0  0  0  0
-  8 32  2  0  0  0  0
-  9 33  2  0  0  0  0
- 10 37  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 53  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 36  1  0  0  0  0
- 29 34  2  0  0  0  0
- 30 39  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 52  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 54  1  0  0  0  0
- 35 55  1  0  0  0  0
- 36 40  2  0  0  0  0
- 36 56  1  0  0  0  0
- 37 42  1  0  0  0  0
- 38 57  1  0  0  0  0
- 38 58  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 41  2  0  0  0  0
- 40 41  1  0  0  0  0
- 40 61  1  0  0  0  0
- 41 62  1  0  0  0  0
- 42 63  1  0  0  0  0
- 42 64  1  0  0  0  0
- 42 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370225
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.18
-10 -0.57
-11 -0.04
-12 -0.05
-13 -0.49
-14 0.54
-15 0.28
-16 0.28
-17 0.28
-18 0.28
-19 -0.05
-2 -0.18
-20 -0.01
-21 -0.15
-22 -0.05
-24 -0.01
-25 0.09
-26 0.09
-27 0.28
-29 0.18
-3 -0.56
-30 -0.15
-31 -0.15
-32 0.54
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.66
-38 0.28
-39 0.18
-4 -0.43
-40 -0.15
-41 -0.15
-42 0.06
-5 -0.56
-50 0.27
-51 0.4
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-6 -0.68
-60 0.4
-61 0.15
-62 0.15
-7 -0.68
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-20
-1 10 acceptor
-1 11 cation
-1 12 cation
-1 12 donor
-1 13 donor
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 11 19 20 21 23 rings
-5 12 22 24 28 30 rings
-5 13 25 26 32 33 rings
-6 19 20 22 24 25 26 rings
-6 21 23 29 31 34 35 rings
-6 28 30 36 39 40 41 rings
-6 3 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02A5093100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-192.8856
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-101.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17907896962149036305
-1100329 8 18265336281988285863
-11421498 54 17676765375209080424
-12758862 11 18271814532307520134
-12758862 65 17318776617762798795
-12788726 201 18187364307514609416
-13140716 1 18265616665752945165
-13617811 41 18335145250309736605
-13636023 51 18059287799006812008
-14790565 3 18409457985587961397
-15297060 5 18268711602149765049
-15320467 1 18409732854503517990
-15439362 3 17111279720815863644
-16112460 7 18124898977845692083
-16114785 44 16972443545504308552
-18681886 176 18337103570638856225
-20028762 73 18199749314471215951
-20600515 1 18268135633981287480
-20764821 26 18193843862422824639
-21033648 29 18130773599574178729
-21796203 349 17901143933250236329
-23559900 14 18124875921801941605
-3178227 256 18264229027125260651
-350125 39 17977388235316630343
-3882209 13 17334180899436611510
-469060 322 18266760020491833737
-5265222 85 18340209708642043534
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.18
-9.08
-7.06
-2.25
-0.67
-0.21
--1.96
-0.41
-0.87
--3.9
-1.51
-3.32
-0.07
-0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1809.892
-
-> <PUBCHEM_SHAPE_VOLUME>
-426.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL347537.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL347537.sdf
deleted file mode 100644
index 2867a0207ca465515af3c910784dfc8b99f6731b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL347537.sdf
+++ /dev/null
@@ -1,464 +0,0 @@
-44368815
-  -OEChem-10062121593D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    3.1996    2.3208   -1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7100    1.4379   -0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3084   -1.1222   -0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7208    2.1530    2.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6723   -4.0844   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1484    1.5015    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8568    0.3170    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9467    1.8662   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0154    0.0539    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4590    1.8274   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6964    1.4764    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2682   -0.1942    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1276    1.1694    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0416    2.6069   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4474   -0.6151   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6170    2.3714    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1622   -2.4288    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9678    1.6962   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3642    2.5681   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7406   -1.1290    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8860    2.9579   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3913    1.0037    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3673   -0.6582    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0859    2.0694    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8211   -3.0078    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1756   -1.7876   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3197   -2.0440   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3258    0.2417    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1852    1.6055    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6761   -2.5734    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7207   -3.9799   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5355   -3.1381    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4624   -4.4815   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6197    0.8971    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0084    2.9184   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5614   -0.4611   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1073    3.3048    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2327   -2.4076    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9624   -3.0887    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6956    0.9069    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6002   -0.7772   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2101    2.8783   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6360   -1.3448    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9612    3.5345   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2734    0.8627    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5189   -1.7129    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9876    3.1350    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8482   -2.5020   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8841   -2.9572   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1832   -0.1192    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9315    2.3061    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7182   -1.8156    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5919   -4.3411   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4576   -2.8334    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3302   -5.2407   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 32  2  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 20  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 23  2  0  0  0  0
- 13 18  1  0  0  0  0
- 13 24  2  0  0  0  0
- 14 21  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 26  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44368815
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-119
-7
-126
-43
-89
-141
-100
-129
-56
-150
-84
-161
-77
-152
-134
-66
-62
-75
-124
-112
-131
-109
-87
-130
-125
-99
-153
-120
-111
-24
-121
-65
-97
-70
-158
-49
-34
-48
-61
-98
-72
-138
-132
-26
-59
-143
-137
-92
-80
-96
-91
-57
-71
-118
-90
-133
-154
-156
-42
-73
-142
-29
-104
-115
-146
-148
-86
-69
-20
-28
-37
-47
-31
-55
-160
-11
-94
-40
-15
-51
-74
-27
-67
-88
-106
-114
-83
-46
-36
-3
-32
-127
-44
-105
-82
-95
-147
-22
-14
-116
-101
-13
-159
-117
-76
-135
-145
-102
-107
-52
-4
-68
-149
-60
-113
-58
-122
-85
-64
-9
-39
-136
-12
-17
-54
-19
-103
-78
-108
-139
-81
-5
-128
-30
-157
-144
-8
-16
-151
-155
-140
-21
-79
-38
-33
-123
-6
-63
-23
-50
-10
-35
-2
-110
-41
-53
-45
-93
-18
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.57
-10 0.12
-11 -0.15
-12 0.1
-13 0.09
-14 -0.15
-15 -0.15
-16 0.16
-17 0.51
-18 0.54
-19 -0.15
-2 -0.55
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.87
-30 -0.15
-31 -0.15
-32 0.16
-33 0.16
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.62
-40 0.37
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-6 12 13 23 24 28 29 rings
-6 4 6 7 9 16 22 rings
-6 5 25 30 31 32 33 rings
-6 7 9 15 20 26 27 rings
-6 8 10 11 14 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02A503AF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-123.6157
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.851
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10815517 723 18337944697287455646
-10864689 126 17616536159848602326
-10939801 23 18120090843604753592
-11513181 2 18060425707015194967
-12166972 35 12468651516183003384
-12422481 6 18262518091635747336
-12596602 18 17632300068419805808
-12655364 74 16189424437641236736
-12788726 201 17472997562663430838
-13583140 156 17917698072664891113
-14394314 77 18341896316292463817
-14395042 24 18265614480596754411
-14747281 78 16661460967434693535
-14784336 7 17912636110799566335
-14840074 17 18260550047426452068
-14904385 31 18338527450933989626
-15001296 14 18190742122866691082
-15297060 5 18059580216880172402
-15361156 5 17677628470546930572
-15968369 153 17984143930936784727
-16067690 210 16128106533178446323
-16112460 7 18266178520954540216
-19301679 30 17968675843319265617
-1979834 28 18264223438455150880
-20028762 73 18341333387217513574
-20764821 26 18043837456896609287
-21133410 38 18202284667872535415
-21133410 90 17271732985723007971
-21197605 99 18337394941046708826
-21315764 371 18130799948924369016
-22113638 7 18119245305539503510
-229767 44 18337950207218961826
-25019877 29 17988924534638329694
-338550 245 18407761456177849044
-3633792 109 18194958549299185077
-373842 8 18189619512905525115
-392239 28 18334288751909828962
-437795 96 17972870363502373085
-4403749 210 18190718943714899348
-463206 1 18264209273868974547
-50080093 196 18335697252328710291
-563151 248 17846491552629998478
-6287921 2 18268717116956071679
-9982175 49 18189901005045904093
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-653.33
-13.88
-5.35
-1.68
-3.73
-5.5
-0.13
--3.31
--7.94
-0.58
-2.17
--0.73
--1.19
--0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1457.089
-
-> <PUBCHEM_SHAPE_VOLUME>
-343.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL347684.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL347684.sdf
deleted file mode 100644
index c70db12a2f6809db6048650a94badc64d788b6a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL347684.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-44370463
-  -OEChem-10062121593D
-
- 65 71  0     1  0  0  0  0  0999 V2000
-    3.3079    1.5726    5.0606 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5363   -0.1173   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7139    0.2268    1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0522   -0.5064   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6275   -3.2140    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7872   -0.6817   -4.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8193    3.9673   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0392   -0.0502    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2575   -0.6658    3.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4333    0.5082   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9052   -1.9149   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2669    2.1500    0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5159   -0.5474   -0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.1339   -0.9195    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.2393   -1.9688    0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.2264   -1.5771   -0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4873   -1.1483   -1.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9042    0.4758   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7067    1.6637   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6515    1.8750   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5774   -0.7427   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5838    2.5908   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9963   -0.6707   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0838    1.7059   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7518    0.4967    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4324   -0.6046   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1892   -2.1253    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8701    2.5402   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9411   -2.8181   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5237    4.0039   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0579    2.7789   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1639    0.7771    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8739    3.9344   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6966    4.6569   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3465   -2.9159    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7108    0.2257    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1033   -0.9790    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8635   -4.2185   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2578   -4.3115    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0345   -4.9508    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3554    1.4987    3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0816   -1.3609   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3322   -1.3241    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7535   -2.1138    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8538   -2.4389   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9412   -2.0058   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3444   -1.2068   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6960    0.4413   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0558   -2.1807   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8212    2.0286   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3346   -3.8769    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4226    4.6024   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1439    2.6475    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8130    4.4613   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7215    5.7425   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3201   -2.4523    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7462   -0.1277    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7125   -1.7228    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7290   -1.3879    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9114   -4.7276   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4077   -0.3336   -4.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1582   -4.9002    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9866   -6.0360    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8041    2.3677    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4053    1.5309    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 41  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 61  1  0  0  0  0
-  7 31  2  0  0  0  0
-  8 32  2  0  0  0  0
-  9 36  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 49  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 53  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 35  2  0  0  0  0
- 28 33  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 38  2  0  0  0  0
- 30 34  1  0  0  0  0
- 30 52  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 39  1  0  0  0  0
- 35 56  1  0  0  0  0
- 36 41  1  0  0  0  0
- 37 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 40  1  0  0  0  0
- 38 60  1  0  0  0  0
- 39 40  2  0  0  0  0
- 39 62  1  0  0  0  0
- 40 63  1  0  0  0  0
- 41 64  1  0  0  0  0
- 41 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44370463
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-18
-30
-20
-29
-32
-12
-25
-24
-17
-36
-10
-6
-31
-33
-26
-13
-2
-3
-16
-34
-23
-7
-21
-35
-11
-15
-27
-14
-28
-9
-5
-8
-19
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.23
-10 -0.04
-11 -0.05
-12 -0.49
-13 0.54
-14 0.28
-15 0.28
-16 0.28
-17 0.28
-18 -0.05
-19 -0.01
-2 -0.56
-20 -0.15
-21 -0.05
-23 -0.01
-24 0.09
-25 0.09
-26 0.28
-28 -0.15
-29 -0.15
-3 -0.43
-30 -0.15
-31 0.54
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.66
-37 0.28
-38 -0.15
-39 -0.15
-4 -0.56
-40 -0.15
-41 0.29
-49 0.27
-5 -0.68
-50 0.15
-51 0.4
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-6 -0.68
-60 0.15
-61 0.4
-62 0.15
-63 0.15
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 hydrophobe
-1 10 cation
-1 11 cation
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-5 10 18 19 20 22 rings
-5 11 21 23 27 29 rings
-5 12 24 25 31 32 rings
-6 18 19 21 23 24 25 rings
-6 2 13 14 15 16 17 rings
-6 20 22 28 30 33 34 rings
-6 27 29 35 38 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-18
-
-> <PUBCHEM_CONFORMER_ID>
-02A50A1F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-161.3515
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.05
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10940486 97 18335426780672142004
-1100329 8 18409173220908310325
-11578080 2 17631450227736022923
-11763715 3 17388223876559574688
-12128747 34 17346318154966166904
-12788726 201 18042695996191182936
-13140716 1 18410856606968923613
-13636023 51 18129929136158041842
-140371 6 18193818543949368847
-14178342 30 18265596827294243563
-14705955 166 17774152388646505897
-14790565 3 18120949299850267341
-15001296 14 18262527008114603901
-15297060 5 17979921501385677480
-15320467 1 18409172112533006583
-15324884 4 18060418036086851230
-15439362 3 15956670375644754204
-17909252 39 17838085910488853260
-18681886 176 18115877308503544580
-19319366 153 17531256006336411610
-20028762 73 18343584028439763239
-20511986 3 17530685381408106324
-21033648 29 18200015249723233673
-21421861 104 17973443497208232051
-22311459 1 18409456856639011055
-23559900 14 18343309201243881157
-24941158 1 16845300504876892834
-3178227 256 18263947470697347057
-3882209 13 17836615867875179327
-4394409 98 18115578233093753389
-5265222 85 17761778356497560382
-563151 74 16557884840981915256
-613672 6 17979053197044287951
-6823239 73 18341055206738798082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-787.81
-10.97
-6.03
-3
-2.81
-0.41
--3
--4.23
--1.53
-5.83
-0.94
--7.76
-0.83
-1.87
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1765.088
-
-> <PUBCHEM_SHAPE_VOLUME>
-425.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL348586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL348586.sdf
deleted file mode 100644
index 66d2dfbc522d1ee402ecbc8b2b840cd930deac90..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL348586.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-44376042
-  -OEChem-10062121593D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-   -0.2123   -1.9015   -2.0172 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4591    1.0801    1.3578 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5835    0.2481   -2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3956   -0.7366    1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7175    1.3176   -0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8337    0.3775    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8128   -0.3973   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0247    0.6057    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1768    0.0638   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2878    0.4154   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4531    1.1200   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2228    2.6013   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1452    2.5051   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1051    0.9839   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7651    0.5296   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0715   -0.9890   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9796    1.2100    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2978    0.2378    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8749    3.8281   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9013    3.6898   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7379    0.1204   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2595   -1.7727    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1046    4.9896   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2623    4.9240   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4266    0.8119   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4055   -3.1596    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6337   -0.3605    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1716   -3.3740   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7344   -4.2758    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2365   -0.5307    3.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7230    1.2753    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2570   -4.6601   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8199   -5.5529    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5834   -5.7407   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0300    0.5164    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4446    1.6086   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1820   -0.0515   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5819    0.6190    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9336    2.2615    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9375    3.8919   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9677    3.6563   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3962   -1.3815    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5804    5.9589   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8405    5.8410   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8234    1.4070   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4708   -0.2460   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6429   -0.7585   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9225   -4.1443    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4741   -0.5810    4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3659   -1.5562    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1641   -0.1835    3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6705    1.4580    3.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8625    2.2586    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7649    0.8438    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0735   -4.8166   -2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0730   -6.4014    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6523   -6.7375   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9725    0.3107    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8439    0.9705    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1559   -0.2124   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 27  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 58  1  0  0  0  0
-  8 59  1  0  0  0  0
-  9 35  2  0  0  0  0
-  9 60  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 20  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 25  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 41  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 28 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 56  1  0  0  0  0
- 34 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44376042
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-30
-77
-8
-51
-36
-75
-2
-50
-63
-68
-12
-25
-44
-55
-48
-74
-41
-71
-35
-38
-20
-61
-47
-22
-6
-39
-76
-58
-66
-16
-31
-70
-21
-10
-37
-73
-43
-11
-7
-72
-18
-67
-53
-5
-19
-60
-24
-14
-33
-1
-4
-56
-27
-62
-9
-52
-59
-28
-29
-34
-17
-32
-42
-26
-23
-65
-45
-49
-64
-54
-57
-13
-15
-40
-46
-69
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.06
-16 0.04
-18 0.11
-19 -0.15
-2 -0.37
-20 -0.15
-21 0.62
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.23
-27 0.62
-28 0.04
-29 -0.15
-3 -0.57
-30 0.37
-31 0.37
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.64
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-47 0.37
-48 0.15
-5 0.05
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.4
-6 -0.84
-60 0.4
-7 -0.49
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 8 9 35 cation
-5 1 16 22 26 28 rings
-5 5 10 11 12 13 rings
-5 7 15 18 21 27 rings
-6 12 13 19 20 23 24 rings
-6 26 28 29 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51FEA00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7246
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 18197203957679119402
-102385 1 17834110849252357732
-10930396 42 18124000629723141064
-1100329 8 18121214539407298988
-11007060 377 18201144542954588544
-11115154 58 16767854320353224839
-11578080 2 17914616047309548369
-12156800 1 16034017810702944463
-12608794 3 18270125728547814936
-13911987 19 18261683665500530221
-14705955 166 15238890459018083498
-14866123 147 18266451195485518246
-15439362 3 17400346864145384236
-15775530 1 17832992641769014028
-15815584 197 18337691723376227927
-16728300 4 17750497530088376994
-20028762 73 18127141985830531215
-22311459 1 18265331703338105093
-255183 313 18343303708202599970
-283562 15 18341603781316094652
-3380486 77 18338805631507962181
-3383291 50 18409725188741534818
-5171179 24 17907303148033338474
-5265222 85 18265913363302094046
-57527452 28 18129930291403978941
-6376802 137 17129577118704099287
-9896288 288 18265612092294036472
-9981440 41 18192702363495650704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-691.34
-10.68
-7.59
-2.23
-23.19
-6.63
--1.51
--4.33
--6.66
-0.93
-3.28
--1.89
-0.5
-0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1501.621
-
-> <PUBCHEM_SHAPE_VOLUME>
-384
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL348943.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL348943.sdf
deleted file mode 100644
index fa870f32ee171e8a49bf49b4073c48a413b3f68d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL348943.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-15289412
-  -OEChem-10062121593D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-   -1.8448   -4.9594    1.3756 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9801    2.8086   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1010    4.5497    2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4960   -1.4477   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1402    4.0414    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6955   -6.8281    1.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2236   -6.0488   -0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2931   -0.1290   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5185    0.4370   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8378   -1.7491   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5058   -0.5768   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4571   -2.3982   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0264    0.4709   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0968   -3.1178    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7363    1.8032    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5045   -2.9575   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9077   -0.6096   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1941   -4.1009   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5343    1.0459   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7753    0.4673    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8951   -2.9659   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5880   -1.8112   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9696    2.9099   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7575    2.3410    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8040    1.6232   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0450    1.0445    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5594    1.6224   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0196    3.7827    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8765    2.2212   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0255    3.5707    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9970    1.4494   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0321   -6.0410    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2951    4.1484    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2666    2.0271   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4156    3.3766   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8745   -3.1158   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3390   -1.8715   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7190   -3.6497    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4896   -2.3892    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9766   -3.8643   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4636    0.2813    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0126   -3.5660   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7914   -4.8406   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0431    1.0542   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3862    0.0251    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4435   -3.8887   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6693   -1.8425   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6168    1.8300    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1899    2.0696   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6201    1.0362    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3175    4.9602   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1626    4.1867    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8986    0.3959   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4114    5.1991    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1391    1.4263   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4041    3.8264   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4995   -6.7725    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4039   -7.4899    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9490   -6.7395   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 57  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 32  2  0  0  0  0
-  7 59  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 17  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 49  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 29  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 53  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 54  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15289412
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-6
-21
-16
-18
-7
-14
-20
-15
-9
-2
-19
-17
-22
-3
-10
-13
-5
-11
-8
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.37
-10 -0.15
-12 0.26
-13 0.05
-15 0.06
-16 -0.15
-17 -0.15
-18 0.23
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.62
-24 -0.14
-25 -0.15
-26 -0.15
-28 0.62
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.64
-33 -0.15
-34 -0.15
-35 -0.15
-4 0.05
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.4
-58 0.4
-59 0.4
-6 -0.85
-7 -0.85
-8 -0.2
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 6 7 32 cation
-5 4 8 9 10 11 rings
-5 5 15 23 24 28 rings
-6 10 11 16 17 21 22 rings
-6 13 19 20 25 26 27 rings
-6 29 30 31 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00E94C4400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6906
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.027
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17690024622510406370
-102385 1 18338236089148512350
-10930396 42 18049978045566852994
-12166972 35 17774150185133272624
-12788726 201 17253150242733960748
-1361 2 18192994807802601779
-13636023 20 17767394682744201065
-13692114 37 18408878530502216563
-13835254 42 17977386362880129423
-13911987 19 17976002889811098534
-14725015 67 17691683386441688298
-14849402 71 18342457011124777832
-14955137 171 18057602066997594364
-15219462 58 18126278881965718916
-15439362 3 18342167874269211832
-15483637 11 18338519758495165927
-15484559 13 18054791676374724479
-15775530 1 18338236089217019282
-15849732 13 17488170496883681892
-16993438 75 18261123954744318715
-18681886 176 17986940861031747065
-23559900 14 18269265769243180025
-23845131 108 18410282627972268925
-24771293 8 17772720863963167176
-249057 3 18128248983485947477
-25223398 141 18041583376866661947
-283562 15 17692818082535777642
-3178227 256 18267032652367998681
-3383291 50 17832141616129413130
-350125 39 18052259793928652456
-6004065 56 18198899223803434640
-613672 6 16027583399859341639
-6700243 42 15250175863793482711
-9777508 108 18410290354349318259
-9896288 288 17691381420344587160
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-692.47
-12.25
-9.76
-1.36
-14.25
-20.44
-0.39
--8.42
--2.18
-3.31
-5.06
--0.44
--0.61
-2.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1524.322
-
-> <PUBCHEM_SHAPE_VOLUME>
-378.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL349382.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL349382.sdf
deleted file mode 100644
index 9d68cac83de0ec914b286628d762003b287453a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL349382.sdf
+++ /dev/null
@@ -1,426 +0,0 @@
-44375684
-  -OEChem-10062121593D
-
- 57 62  0     0  0  0  0  0  0999 V2000
-    0.2665    1.5024    1.1778 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3658    2.2403   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9761    3.5115    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8858   -1.7916   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3800   -2.7416   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7438    3.2317   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0692   -1.2768   -0.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4700   -1.3628    1.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0793   -0.4426   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0945   -2.4499   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4314   -0.2181   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3991   -2.4464   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0868   -1.4798   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1692   -2.6118    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0070    0.4902   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0622    1.0938    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4779   -3.3920    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3825   -3.8159   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4330   -1.8908   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9072    0.7068   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7249   -4.1999   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7360   -3.2540   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8638    1.7259   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9932    2.2268   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8204    1.4899    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6266    2.2537    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2760   -1.8123    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2713    2.8677    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9516    2.2408   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9690   -0.3154   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4390    3.2705    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5659   -0.3576    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7593    3.2495   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5039    3.7575    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9868   -1.9007   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2339   -3.4313   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5266   -3.1280    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3794   -1.6261    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2641   -4.3999    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9366   -3.5176    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6084   -4.5663   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2352   -1.1683    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8987    0.1807   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9829   -5.2536   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7726   -3.5769   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0841    0.9206    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3061   -2.9943   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8801    4.1382   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1651    1.8516   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8166    0.6780   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0116   -0.6148   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2468    3.6737    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0418   -1.5138   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2073    0.6214    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4138   -0.6467    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5916    3.6354   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1380    4.5413    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 27  2  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  2  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 25 28  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 31  2  0  0  0  0
- 29 33  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 52  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 56  1  0  0  0  0
- 34 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375684
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-55
-7
-125
-37
-63
-64
-19
-58
-113
-89
-10
-45
-96
-30
-25
-105
-31
-106
-74
-107
-32
-78
-115
-87
-130
-86
-92
-46
-69
-4
-90
-61
-132
-93
-29
-100
-79
-94
-70
-131
-21
-72
-47
-66
-43
-117
-76
-122
-40
-54
-18
-85
-20
-49
-24
-97
-118
-26
-99
-71
-42
-48
-119
-34
-28
-112
-57
-84
-12
-103
-129
-98
-75
-62
-77
-121
-126
-127
-59
-51
-9
-102
-67
-14
-6
-35
-120
-104
-83
-128
-82
-110
-109
-65
-116
-15
-123
-36
-80
-56
-53
-11
-23
-111
-73
-101
-2
-81
-60
-27
-91
-17
-3
-5
-108
-16
-52
-33
-41
-39
-68
-22
-13
-44
-124
-38
-50
-8
-114
-95
-88
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.15
-11 -0.05
-12 0.26
-15 0.04
-16 0.06
-17 0.37
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-24 0.62
-25 -0.14
-26 0.04
-27 0.55
-28 0.62
-29 -0.15
-3 -0.57
-30 0.37
-31 -0.15
-32 0.25
-33 -0.15
-34 -0.15
-4 0.05
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.4
-48 0.37
-49 0.15
-5 -0.82
-52 0.15
-53 0.4
-56 0.15
-57 0.15
-6 -0.49
-7 -0.82
-8 -0.7
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-4 5 7 8 27 cation
-5 1 15 20 23 26 rings
-5 4 9 10 11 13 rings
-5 6 16 24 25 28 rings
-5 7 8 27 30 32 rings
-6 10 13 18 19 21 22 rings
-6 23 26 29 31 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A51E8400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.7139
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.173
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18342178921172360687
-10165383 225 18267046997833820837
-10290309 65 17617924177309667181
-1100329 8 18339929199157151272
-11112241 14 17344031248616954688
-11227688 84 17764861790723775671
-12107183 9 18337955576154916072
-12788726 201 17978231882757558961
-12925494 130 18341607097141324897
-13140716 1 18411419509604273585
-13617811 41 17829606510832512381
-13911987 19 17759240687548958559
-14020679 6 17895772698267161483
-140371 6 17986125015051470708
-14117953 113 17905883683222743398
-14347332 77 18338514269589654727
-14394314 77 17907863156345423939
-14415360 78 18120924015610443749
-14790565 3 17765154968921235113
-14955137 171 17978526230194263395
-15001296 14 18265614475678554234
-15297060 5 17988363646701557930
-15968369 153 17909548703412799498
-19301679 30 18191592063221205491
-20600515 1 17912081655552958462
-20642791 178 18334867121296859924
-21033648 29 17910371914834909929
-21703447 108 18126562560002422704
-23558518 356 18263650717419073167
-23559900 14 18339909511079801011
-283562 15 18122912194536016945
-338550 245 18335984263654583724
-350125 39 18410575055368493123
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-666.91
-11.46
-6.19
-1.27
-5.34
-0.02
-0.01
--1.29
-1.31
--3.03
-0.48
-0.4
-0.82
--2.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1481.38
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL350059.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL350059.sdf
deleted file mode 100644
index 848496b5dfa8330ee76321c04bddd3d644d138ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL350059.sdf
+++ /dev/null
@@ -1,327 +0,0 @@
-15289413
-  -OEChem-10062121593D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    5.4167    0.6929   -1.3678 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8938   -0.0657    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1835   -0.0837   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5721    1.1349    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8812   -0.2674   -0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9832    0.1316   -1.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9887   -0.3747    0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4031    0.3372    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5384    1.0995   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0873    2.4078    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2428    2.4127    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9231    0.7128    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1761   -1.0589   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8759    0.9088   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7825    0.6332   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7182    3.5437    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4080   -2.0891    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9814    3.6086    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2905   -1.3466   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1639   -3.4299    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2892    0.4664    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0343    4.7185    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3633    4.7527    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8878    0.0590    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1915    0.6342   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8778   -1.8180    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5306   -2.6652   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3054   -3.7012   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5406    0.0552   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3962   -4.4602    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1029   -2.8541    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8624   -4.1727    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9307    0.0778   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9024   -0.3356    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2637    1.2797    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8787    1.9670   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5219    0.3445   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7533    3.5317    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0185    3.6529    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4669   -0.5553   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6549    1.0521    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2816   -0.5910    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4261    5.6192    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9281    5.6781    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6450    0.9859   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0784   -0.8060    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8924   -2.8885   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4996   -4.7245   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7664   -0.6822   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2153   -5.4982    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4656   -2.6311    3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0378   -4.9787    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9062   -0.1938   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8718    0.4993   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9481   -0.6828    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 29  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 53  1  0  0  0  0
-  6 54  1  0  0  0  0
-  7 33  2  0  0  0  0
-  7 55  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 18  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 21  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 26  2  0  0  0  0
- 18 23  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 30  2  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15289413
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-35
-9
-26
-5
-19
-37
-32
-15
-42
-20
-6
-39
-7
-31
-30
-23
-24
-40
-28
-12
-3
-14
-29
-38
-11
-13
-36
-21
-10
-34
-25
-18
-33
-4
-27
-17
-2
-8
-41
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.37
-10 -0.15
-12 0.26
-13 0.05
-15 0.06
-16 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-21 0.23
-22 -0.15
-23 -0.15
-24 0.62
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.62
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.64
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.49
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-55 0.4
-6 -0.85
-7 -0.85
-8 -0.2
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 6 7 33 cation
-5 4 8 9 10 11 rings
-5 5 15 24 25 29 rings
-6 10 11 16 18 22 23 rings
-6 13 17 19 20 27 28 rings
-6 17 20 26 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00E94C4500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.0287
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.053
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18340188709655890164
-10119406 146 18267319655611620014
-10930396 42 18126533883223089440
-11297750 10 17829056755229867579
-11756154 5 18336552728451450168
-11991303 11 17967529120735758350
-12608794 3 17840327823310006187
-12788726 201 18411978027773463848
-13140716 1 17331657550600843929
-13149001 5 18194676205725951645
-13165053 137 17534329060259115772
-13911987 19 18334007285575560447
-15775530 1 17689434205866346565
-15927050 60 17840029537493409624
-19958102 18 18261114024726351190
-20775438 99 17194283416452398317
-21421861 104 18049435947220288457
-21639891 77 18118136976481174626
-23558518 356 18050015393578448090
-23559900 14 18339642373648787024
-283562 15 18340488854892353272
-3383291 50 18343015619198072070
-4015057 19 17916862564408281376
-4058900 60 17968651597373486175
-4409770 3 18188784940730142242
-44802255 64 17240485806202258206
-57527295 17 18193532521303776109
-57527358 35 15793160266078872877
-9981440 41 18269846324393829766
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-651.31
-10.54
-6.17
-2.33
-25.34
-0.71
--0.23
-2.01
--7.71
--2.8
-4.46
--1.97
--1.66
-0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1441.884
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL350084.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL350084.sdf
deleted file mode 100644
index 233942b8dbf4243f29ec2fdef5dd8e94c3fe6649..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL350084.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-14802482
-  -OEChem-10062121593D
-
- 34 35  0     0  0  0  0  0  0999 V2000
-    0.3268    0.7058    1.3077 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9671    2.0080    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0046   -0.0198    2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9845   -1.1772   -0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2095    0.9070   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2630   -0.3037    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9126   -2.2599   -0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1554    0.8799    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0620   -0.1765    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6102    0.1329   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2292    0.0466   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4033    2.1352   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9168   -0.5137   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4685    1.3136   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8420   -1.4459    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5573    2.3514   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1068   -1.0271   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7849   -2.4366    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0870   -0.1468   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1618   -0.9730    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7070    1.2230   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8089   -0.1659   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2171   -1.3195    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7183    2.9685   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1631   -0.2104   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7940   -1.6038   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3643    1.4996   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9678   -1.7322    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7478    3.3285   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0238   -0.9230   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6466   -3.4360    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7218   -0.1100   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7893   -1.8637    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8943   -0.8359    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1  8  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 21  1  0  0  0  0
- 10 22  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802482
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-32
-54
-37
-60
-30
-64
-78
-53
-45
-10
-51
-81
-76
-71
-47
-16
-50
-75
-12
-29
-40
-70
-24
-8
-20
-38
-62
-26
-65
-34
-57
-69
-11
-66
-73
-72
-2
-74
-48
-77
-61
-63
-27
-42
-22
-49
-58
-13
-25
-67
-28
-36
-19
-46
-6
-5
-80
-68
-55
-56
-39
-31
-21
-35
-23
-9
-79
-17
-43
-59
-15
-44
-41
-33
-4
-52
-3
-14
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 1.45
-10 0.36
-12 -0.15
-13 0.06
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.66
-2 -0.65
-20 0.28
-23 0.42
-24 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-4 -0.43
-5 -0.57
-6 -0.91
-7 -0.62
-8 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-6 7 9 11 15 17 18 rings
-6 8 9 11 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-37.0915
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.568
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 70 18336546019428054334
-11552529 35 10807633568252423588
-121448 382 18040152932985476288
-13544592 145 18342450483163695669
-13544653 18 17060625477536670580
-13583140 156 18272362054274184350
-13994607 96 8502375494924418971
-14251740 79 18334299734172977010
-14251764 30 17606701368189565947
-14341114 328 12535343511263882510
-14790565 3 17907580225264634257
-16945 1 18115568466533007865
-17349148 13 17168148936041511008
-1813 80 15554458417808635528
-192875 21 17531254992955894172
-19489759 90 18334573512974052678
-19862831 5 16950560029794975807
-200 152 17275101691886979372
-20300324 65 18259706700464572332
-20374829 77 18341612655024100015
-20645476 183 17385997352659664791
-20775530 9 17054702631721226839
-20871999 31 18408879621138982269
-21304303 282 17553762859302396832
-21728266 224 18334849498935443626
-23402539 116 18260265235339157180
-23419403 2 17774431801869634689
-23557571 272 18413109446128056932
-23559900 14 18411411796502081232
-23598291 2 17169250560281624051
-25122255 55 18130235839847210430
-2748010 2 17828464097709748365
-4921388 177 18408891711155233805
-5283173 99 18337104580072643764
-559249 180 18114739318337765770
-633830 44 15864362320048592796
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-382
-9.98
-2.32
-1.46
-15.64
-0.01
--0.59
-4.15
-3.25
--2.75
--0.03
-0.25
--0.21
-0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-795.642
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL350143.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL350143.sdf
deleted file mode 100644
index bbafccdd6b0232b875a128dedb575d670bcdc021..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL350143.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-44376043
-  -OEChem-10062121593D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    1.2297    1.7366   -1.7154 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5376   -0.2448    1.3358 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8179   -2.0874   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3625    0.6114    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3584   -0.0833    2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8417   -1.2706   -0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9681   -0.7871   -0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1358   -0.6833    1.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2763    0.5793   -0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2772   -0.5069   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3277   -1.3553   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5344   -2.6061   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8289   -2.6875   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1638   -0.7611   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7038   -0.9406    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2615    0.9120   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0818   -0.7901    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3507   -3.7369   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4081   -3.9585   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1694   -0.1573    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4788    1.7765    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8694   -1.3669   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4533   -0.2099   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7542   -4.9869   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6037   -5.0984   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2580    3.1542   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6672    3.2787   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6337   -0.0374    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3843    0.4590    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8153    4.3363    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0446    4.5392   -1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4432    5.5881   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4772    5.6862   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8596    1.7750    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1280   -0.0760    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5752   -1.3882   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0885    0.2454   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6262   -0.2296    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1954   -1.8216    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4080   -3.6634   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4642   -4.0654    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1442    1.4607    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9088   -0.7992   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3593    0.8250   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3601   -5.8855   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0449   -6.0814   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9137   -0.8977   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5377    4.2753    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7644    4.6255   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8778    6.4878    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7605    6.6640   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3216    2.3908    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5657    1.5909    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9973    2.3272    3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0956   -0.6539    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9530   -1.1826    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2677    0.5640   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 28  2  0  0  0  0
-  5 29  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 55  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 35  2  0  0  0  0
-  9 57  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 23  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 30  2  0  0  0  0
- 27 31  2  0  0  0  0
- 29 34  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 49  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 50  1  0  0  0  0
- 33 51  1  0  0  0  0
- 34 52  1  0  0  0  0
- 34 53  1  0  0  0  0
- 34 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44376043
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-15
-19
-62
-50
-45
-68
-82
-65
-56
-18
-40
-61
-80
-28
-78
-85
-54
-63
-51
-46
-32
-37
-66
-47
-43
-33
-49
-24
-22
-39
-38
-30
-23
-74
-79
-81
-11
-6
-84
-21
-57
-5
-16
-17
-58
-42
-26
-2
-8
-4
-71
-73
-53
-60
-36
-41
-52
-20
-10
-75
-55
-14
-35
-69
-34
-77
-67
-12
-72
-25
-31
-27
-44
-64
-1
-59
-9
-7
-76
-70
-3
-29
-86
-13
-83
-48
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.06
-16 0.04
-18 -0.15
-19 -0.15
-2 -0.37
-20 0.03
-21 -0.15
-22 0.62
-23 0.23
-24 -0.15
-25 -0.15
-27 0.04
-28 0.62
-29 0.49
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.06
-35 0.64
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-55 0.4
-56 0.4
-57 0.4
-6 0.05
-7 -0.49
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 8 9 35 cation
-5 1 16 21 26 27 rings
-5 6 10 11 12 13 rings
-5 7 15 20 22 28 rings
-6 12 13 18 19 24 25 rings
-6 26 27 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A51FEB0000000F
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.8066
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18412829084070316546
-10190108 129 18124899879451460667
-102385 1 17617095811209176295
-1100329 8 18265898140656108118
-13140716 1 18338506556235209418
-133893 2 16884669751412622772
-13617811 41 18336562538051181574
-140371 6 18335997376358550217
-14955137 171 18335709363903525099
-15775530 1 17690277110541436771
-15840311 113 17775288270657996425
-15927050 60 17833562566638613277
-20600515 1 18270113647273692340
-20739085 24 18410857680821861657
-21033648 29 18058719338025242739
-23559900 14 17547275062415444990
-24771293 8 18200865287832397948
-3178227 256 18336840766354628939
-350125 39 18051408475233463526
-469060 322 18265630792038038665
-57527295 17 17323812526994860588
-57527306 92 17894351094616047340
-9777508 108 17472416548093509813
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-690.45
-10.83
-7.78
-1.76
-26.01
-5.03
--0.91
--2.26
--5.25
--1.83
-3.45
--1.39
-0.9
-0.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1508.244
-
-> <PUBCHEM_SHAPE_VOLUME>
-380
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL350375.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL350375.sdf
deleted file mode 100644
index c15ddca761d28a3b7b8267d10ec87d6b86b2ee29..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL350375.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-44375788
-  -OEChem-10062121593D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-    0.9162   -1.2947    1.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1394   -0.9663   -2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7773   -2.8293    1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0941    1.7578   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1656   -2.1645   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3217    1.4996    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6986   -0.3849    3.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3283    0.3800    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4481    2.5987    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4452    0.5047   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8132    0.6367   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9046    2.7052   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1186    2.0242   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5090    2.0581   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3495   -0.6727   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1363    2.5392    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7664   -0.4676   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8270    4.0988   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3151    2.7685   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7554   -1.4364   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6454    2.7605    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2533   -1.0234    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0267    4.8158   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5522   -2.5648   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2527    4.1632   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3529   -1.2048   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7214   -2.6089    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1658   -2.1222    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1554   -3.5803   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4695   -3.6299    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8981   -4.5944   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0522   -4.6170    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9486   -0.6727    2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6182    1.5236    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6261    2.8262   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0323    1.1766   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9185    1.8095    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6593    3.4759    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1214    4.6177   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2792    2.2754   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4984   -1.2077   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8661    3.5108   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9773    3.1461    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0015    5.8999   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1723    4.7423   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7047   -2.8233   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0437   -3.5760   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5953   -3.6555    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3562   -5.3679   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6315   -5.4096    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8550   -0.4966   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3421    0.3777    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0904    3.5219    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4565    2.4993    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 34  2  0  0  0  0
-  7 33  3  0  0  0  0
-  8 34  1  0  0  0  0
-  8 51  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 53  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 44  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 45  1  0  0  0  0
- 27 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375788
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-35
-33
-18
-55
-7
-20
-24
-54
-40
-3
-22
-65
-28
-2
-57
-42
-64
-26
-49
-4
-19
-5
-58
-53
-51
-38
-61
-21
-48
-50
-14
-27
-52
-13
-31
-39
-47
-23
-11
-29
-44
-45
-12
-43
-68
-46
-62
-63
-66
-10
-56
-59
-36
-32
-25
-30
-34
-6
-8
-41
-9
-17
-37
-15
-60
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.04
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.25
-22 0.08
-23 -0.15
-25 -0.15
-26 0.62
-27 0.04
-28 0.62
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.49
-34 0.55
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.4
-52 0.4
-53 0.4
-54 0.4
-6 -0.7
-7 -0.56
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-4 6 8 9 34 cation
-5 1 15 20 24 27 rings
-5 4 10 11 12 13 rings
-5 5 17 22 26 28 rings
-6 12 13 18 19 23 25 rings
-6 24 27 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A51EEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.124
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.18
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18339079259584255604
-1100329 8 17833827170951999804
-11007060 377 18127967723552987632
-11227688 84 18195792171426524567
-11578080 2 18200603488354273409
-12058002 1 17603883207679855300
-13140716 1 17977670028068153759
-13911987 19 18045781457652050709
-13965767 371 17625871198869212705
-14955137 171 17975133450595366473
-15775530 1 18266186036767194688
-15927050 60 18267860592887075117
-16112460 7 17983302517332732673
-19319366 153 16740881779299007810
-20028762 73 17694510646979017135
-22311459 1 18410009927609508893
-23559900 14 17907855107460796646
-3298306 158 18341047407685188068
-3380486 77 17906743844617986597
-3383291 50 18338791347437999122
-4015057 19 17980184306249718412
-5171179 24 18267594515779336826
-5309563 4 18264487471917624107
-59755656 215 18336256894887710237
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-661.93
-9.87
-7.09
-1.75
-9.52
-1.46
-0.8
-1.8
-1.35
-2.88
--0.75
--1.33
--1.44
-2.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1463.251
-
-> <PUBCHEM_SHAPE_VOLUME>
-359
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL351282.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL351282.sdf
deleted file mode 100644
index ff42adbb3eb1ae422673a63ccd792c22dad70c7b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL351282.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-14802485
-  -OEChem-10062121593D
-
- 42 43  0     0  0  0  0  0  0999 V2000
-   -1.9542    2.1132    0.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5328    3.1089   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8235    2.5003    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3681   -1.0465   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8186    0.0842    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5717    1.3396    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7661    0.1301   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6044   -2.4570    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4037    0.7156    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7477    0.8020   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7802    0.7407    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3606   -0.2756    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0944    0.1730    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9754   -1.2884   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7452    0.8722   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1140   -0.4777   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9669   -1.2077   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3802   -0.3744    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3533   -0.1304   -2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5746   -2.3435    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0062   -1.4690    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5121   -0.4279    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7395   -1.0815   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0938   -0.3178   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4305    1.2521   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7419    0.2002    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0566    1.7792    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6261    0.9421    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7748    0.6155   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0954   -0.3559    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3900    1.2113    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2754    1.6908   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1277    0.0430   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8498   -1.5288   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4369   -1.9819   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9117    0.3261    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3493   -0.0746   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0654   -3.1563   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0356   -1.5858    3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3116   -1.5992   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8410   -1.6332    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1296   -0.0646   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 10  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802485
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-110
-155
-79
-169
-104
-3
-163
-107
-105
-25
-116
-6
-195
-89
-175
-17
-130
-45
-193
-180
-192
-173
-53
-134
-8
-171
-146
-145
-177
-149
-66
-15
-78
-19
-90
-136
-125
-80
-186
-161
-74
-152
-18
-167
-106
-85
-172
-64
-5
-176
-185
-59
-4
-51
-87
-199
-160
-123
-200
-101
-179
-60
-69
-188
-7
-174
-124
-164
-135
-139
-114
-24
-29
-144
-43
-117
-23
-162
-22
-113
-159
-187
-147
-36
-141
-143
-2
-55
-118
-108
-28
-109
-83
-196
-33
-35
-73
-50
-97
-77
-11
-92
-30
-38
-129
-98
-126
-72
-21
-56
-132
-153
-131
-76
-191
-181
-41
-182
-158
-47
-138
-42
-62
-39
-112
-165
-44
-137
-140
-166
-88
-32
-194
-40
-96
-197
-63
-128
-81
-46
-48
-54
-52
-70
-14
-37
-86
-95
-100
-190
-142
-99
-115
-31
-65
-184
-67
-102
-49
-91
-127
-157
-27
-16
-119
-61
-168
-10
-122
-12
-170
-148
-154
-20
-94
-150
-121
-156
-34
-189
-71
-57
-13
-120
-198
-68
-111
-58
-178
-183
-93
-9
-151
-82
-133
-75
-103
-26
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.45
-10 -0.01
-11 0.27
-13 0.27
-15 -0.15
-16 0.06
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.65
-20 0.16
-21 0.16
-22 0.66
-23 0.28
-28 0.42
-29 0.36
-3 -0.65
-32 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.43
-5 -0.57
-6 -0.91
-7 -0.9
-8 -0.62
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-6 10 12 14 15 17 19 rings
-6 8 12 14 18 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-33.7297
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.717
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10291535 26 13262398830267444109
-105312 117 8358263648053284753
-11036077 4 15841552994201080807
-11089746 13 14201397197270528588
-11315181 36 18334012796108447220
-12091667 2 18202282473138511128
-12633257 1 15553895515262994969
-13782708 43 18342736274941481882
-13941219 33 17632306631161261131
-14251740 79 17458347480534953643
-14849402 71 15840693241118031474
-14950920 106 15554157185655088154
-15183329 4 14056711349748685330
-15716309 27 17703790332159519546
-17093844 174 17275098393346919032
-17780758 139 15841551872792603706
-17844677 252 17775565330414153728
-18643901 69 17821732767012874595
-18927931 339 18412827979751453542
-20101258 96 18272367577043770089
-20281389 69 9295290547652514230
-21307412 95 17605832745741118763
-21401589 2 11599468900742027423
-22288116 15 16805329907491888770
-2303208 19 17846783980105375716
-23081809 10 12175611868657416912
-23198884 109 13551186693131828906
-23522609 53 16772688783170961360
-23559900 14 17896027896571248376
-328310 18 12685093695846261755
-328310 630 11675174640027525854
-484985 159 18410009945089096891
-4938544 92 15410902842237707635
-531348 171 16298933256966201762
-58260988 114 18188791521247495457
-58260988 647 17910940668450015735
-6431902 208 18413670201859683062
-999808 66 18272937120356987870
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-438.76
-18.81
-2.4
-1.95
-59.65
-0.86
--0.62
--12.09
--1.26
--3.76
-0.54
--3.44
--0.34
-1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-900.074
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL351291.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL351291.sdf
deleted file mode 100644
index 7831b5a9a508b63b9e184ef32b1c4a5731332ab6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL351291.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-14802486
-  -OEChem-10062121593D
-
- 41 42  0     0  0  0  0  0  0999 V2000
-   -3.2013    0.5997    0.3180 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1754   -0.2372   -0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5909    1.3890    1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6130    3.0752    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4896   -0.1463    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2571   -1.0107   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4501    1.6177   -0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3499    2.2391   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0944   -3.3369   -1.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8583   -0.4300    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8406    2.8923   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2888   -1.3889   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6770    3.2558   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2201   -2.1706    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3915   -0.2384    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2498   -1.9756    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7421   -1.5984   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3358   -1.0126    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3361    1.0521   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4159    2.2362   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3288   -3.1196   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5167    1.0282    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1189   -2.5702   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4282   -0.1501    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6029    3.6768   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4846    2.8007    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7550    1.5775   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0167    3.3667   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2390    4.2077   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8141    0.5022    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2685    1.4881   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0742   -2.5703    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5291   -1.0314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0337   -0.8656    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7486    0.1322   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6975    1.0990   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1546   -3.7538   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1530    0.9655    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1053    1.9462    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4356   -2.7566   -3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0863   -0.9086    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 24  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802486
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-157
-142
-87
-105
-144
-97
-2
-110
-18
-148
-53
-163
-90
-169
-182
-174
-154
-14
-121
-58
-155
-108
-17
-131
-141
-139
-46
-103
-57
-21
-127
-185
-48
-176
-100
-151
-67
-118
-42
-109
-59
-178
-31
-15
-3
-146
-172
-106
-35
-149
-99
-63
-5
-125
-120
-171
-28
-175
-23
-26
-117
-19
-43
-104
-138
-51
-152
-158
-36
-94
-183
-124
-102
-83
-25
-66
-133
-82
-13
-12
-164
-159
-86
-168
-47
-160
-10
-137
-34
-39
-38
-71
-173
-92
-27
-56
-6
-126
-69
-115
-147
-55
-44
-143
-123
-112
-75
-50
-111
-84
-116
-150
-76
-170
-181
-135
-37
-177
-179
-95
-113
-60
-7
-134
-30
-136
-4
-88
-153
-9
-79
-114
-8
-85
-132
-65
-128
-73
-45
-74
-78
-119
-41
-184
-101
-129
-22
-33
-16
-61
-98
-77
-11
-145
-91
-162
-49
-80
-81
-180
-89
-52
-32
-24
-70
-20
-96
-140
-122
-166
-72
-29
-64
-40
-161
-93
-68
-130
-62
-107
-165
-54
-156
-167
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 1.45
-10 -0.01
-11 0.36
-13 0.3
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.06
-2 -0.65
-20 0.57
-21 0.16
-22 0.06
-23 0.16
-24 0.66
-27 0.42
-3 -0.65
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-4 -0.57
-40 0.15
-41 0.5
-5 -0.65
-6 -0.57
-7 -0.91
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-3 5 6 24 anion
-6 10 12 14 15 16 18 rings
-6 9 12 14 17 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-36.9522
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11221954 11 17685495351409430428
-11370993 70 17632297865428461062
-12035759 4 18195782220334848607
-12156800 1 17333588035182861150
-12422481 6 18121798131057986913
-12539773 59 17120896530115569850
-128993 33 9220470992900397572
-14251751 93 18335975372639725356
-19777482 4 17909266132617658463
-19930381 70 18198908002547821902
-20905425 154 17900259706515241229
-23419403 2 17329774886145749955
-23728640 28 18340491174311297294
-3797600 57 15087539453369511657
-57527585 103 17099734204219963698
-59755656 215 18188768337025106765
-6287921 2 16904379132637107568
-9862522 239 18264473002083055028
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-453.47
-6.48
-4.24
-1.99
-8.33
-0.86
-0.59
-1.39
-0.85
--0.69
--1.96
--0.85
--1.16
--0.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-939.083
-
-> <PUBCHEM_SHAPE_VOLUME>
-258
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL351295.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL351295.sdf
deleted file mode 100644
index 797eba9f8867217610c64eed084c3c2b58a3577c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL351295.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-44375703
-  -OEChem-10062121593D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-   -1.1747    1.1142    1.7280 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8398    1.5404    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6863    4.4164   -1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4197   -1.7232    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6269   -2.9936   -0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5355    3.2474    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4986   -0.3613    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8002   -2.4810    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6738   -2.2818    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8210   -0.0274   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5768   -1.2331   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2700   -3.1486   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6431    0.4823    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3367    1.3330   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5787   -3.9069   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0739   -3.6215    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9466   -1.5338   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4372    0.8900   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4376   -3.8955    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3613   -2.8695   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5136    1.7435   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3330    2.0099    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0064    2.1937   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4890    1.9517    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7665    3.4379   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1279   -2.2037   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7231   -3.7317    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5378    2.3675   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4505    2.7577    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4930    3.1676   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4479    3.3594    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5951   -3.2338    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5645   -1.8220    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3604   -2.4078   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5147   -3.8640   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3926   -4.6710    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8621   -4.4455   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3651   -4.4286    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6808   -0.7473   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2664    0.5950   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7818   -4.9258    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4165   -3.1074   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3165    2.0353   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1682    3.9409    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3510   -1.5646   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9191   -1.5237   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5405   -2.8324   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3657   -4.2763    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1859   -4.4494   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4981   -3.0425    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5864    2.2262   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4229    2.9134    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2739    3.6408   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1951    3.9833    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 25  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 22  1  0  0  0  0
- 14 23  2  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 28  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 29  2  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375703
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-54
-66
-62
-64
-43
-71
-59
-70
-33
-25
-45
-30
-15
-50
-46
-24
-67
-26
-41
-53
-57
-44
-60
-51
-38
-69
-65
-6
-40
-32
-42
-56
-55
-18
-2
-48
-17
-72
-52
-58
-68
-39
-29
-23
-7
-63
-13
-16
-35
-28
-36
-20
-37
-21
-34
-27
-22
-3
-9
-47
-49
-4
-31
-5
-12
-10
-8
-11
-19
-14
-61
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 -0.05
-13 0.04
-14 0.06
-15 0.27
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-22 0.62
-23 -0.14
-24 0.04
-25 0.62
-26 0.27
-27 0.27
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-38 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.37
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.49
-7 -0.15
-8 0.26
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 donor
-5 1 13 18 21 24 rings
-5 4 7 9 10 11 rings
-5 6 14 22 23 25 rings
-6 21 24 28 29 30 31 rings
-6 9 11 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51E9700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.2729
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17903109881388935435
-10675989 125 18049438446358335637
-1100329 8 18268708299134875603
-11421498 54 18122623027093674075
-11578080 2 17774421846125387266
-12236239 1 17413295884987352329
-12788726 201 17906175401063627389
-13140716 1 18340487759675036787
-1361 2 17834958573355377619
-13911987 19 17831030026393198150
-14178342 30 18339348752082024624
-14400156 413 18118952832180553503
-14790565 3 17764033463150921312
-14955137 171 17906751210206882307
-15439362 3 18338509730042260156
-15484559 13 17764020269259178679
-15815584 197 17332821448277441463
-17138139 8 17625497300749378087
-1813 80 17623297074106651092
-18681886 176 18123183511645865843
-20642791 105 18267006444340759376
-20739085 24 17691143538631341264
-21033648 29 17767103329232440792
-22113638 7 18122346774443572467
-23558518 356 18408040731957672515
-23576562 1 18262813894744852700
-266924 87 18194966463884168462
-283562 15 17979640352857791924
-3178227 256 18050862017996326025
-340366 18 18264774255189037037
-3493558 16 18116703209223619239
-350125 39 18339083812750443914
-463206 1 18120374255015934086
-469060 322 18049732003415900809
-7164475 11 18339078314569871319
-9981440 41 18196637700442612224
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-615.13
-9.24
-7.06
-1.29
-3.4
-2.28
-0.14
--0.7
-0.5
-0.97
--1.45
-0.63
--0.95
--1.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1355.426
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL351380.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL351380.sdf
deleted file mode 100644
index 40f973ec6c5b1a7219382714ba800cb0020b08ad..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL351380.sdf
+++ /dev/null
@@ -1,549 +0,0 @@
-14802483
-  -OEChem-10062121593D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-    1.9221    2.1445    0.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6069    2.3025    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9303    3.2009   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4592   -1.0523   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3327   -0.4420    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3028    1.6724    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1477    0.1864    0.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2821   -2.5017    1.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4905    1.3095   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1144    0.6773    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9654    1.1807   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3723    0.5608    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5644    0.0431    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5358    0.6773   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3471   -0.4497   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1126   -0.3665    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4188    0.6063   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5792   -1.5048   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8145   -0.6358    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8812   -0.5196   -2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2411   -0.3184    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -1.5725   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1493   -2.5290    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8242   -1.3967    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8665   -1.2725   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1507    0.3552   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3898    2.0881   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6359    1.0043    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4865   -0.3057    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3577    2.1595   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4714    0.8908   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4916   -0.2024    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7334    1.5122    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9870    0.9887    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6797   -0.6893    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9464   -1.4086   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3287    0.2738   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9715    1.4060   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7906   -0.5787   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8804    0.4347    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8149   -2.4443   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5285   -3.4331   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9275   -1.4058    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2566   -1.5995   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3689   -0.3433   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0559   -2.0574   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  6  1  0  0  0  0
-  1 14  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802483
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-36
-213
-56
-12
-91
-100
-30
-75
-55
-230
-25
-130
-62
-145
-200
-212
-140
-180
-93
-108
-184
-176
-15
-139
-165
-237
-151
-216
-224
-275
-29
-270
-126
-102
-251
-110
-156
-104
-147
-14
-124
-267
-99
-33
-26
-18
-227
-204
-87
-152
-193
-233
-256
-119
-50
-245
-228
-70
-44
-265
-173
-38
-263
-112
-105
-76
-238
-45
-22
-239
-146
-257
-11
-252
-59
-207
-186
-274
-268
-178
-209
-240
-79
-115
-194
-272
-158
-148
-127
-208
-98
-103
-125
-10
-74
-90
-196
-134
-236
-162
-88
-149
-24
-250
-42
-183
-167
-92
-117
-226
-191
-255
-48
-57
-179
-269
-49
-192
-246
-32
-97
-109
-155
-80
-113
-114
-64
-46
-229
-47
-17
-96
-241
-20
-175
-53
-72
-81
-84
-67
-6
-69
-225
-189
-3
-264
-61
-141
-85
-247
-169
-222
-13
-244
-219
-197
-187
-188
-160
-181
-107
-19
-171
-177
-248
-40
-201
-132
-199
-34
-60
-185
-253
-52
-71
-249
-266
-164
-243
-31
-16
-116
-153
-150
-232
-166
-118
-4
-203
-66
-142
-39
-242
-262
-202
-1
-7
-161
-234
-144
-129
-214
-168
-157
-259
-28
-35
-260
-86
-254
-190
-106
-9
-120
-77
-8
-78
-138
-58
-121
-174
-198
-159
-63
-123
-89
-43
-51
-65
-235
-223
-206
-5
-101
-195
-215
-135
-41
-21
-128
-210
-163
-182
-131
-217
-143
-68
-154
-172
-133
-271
-261
-37
-27
-258
-94
-211
-122
-23
-95
-54
-137
-73
-218
-170
-221
-83
-82
-273
-136
-231
-111
-220
-205
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.45
-10 0.36
-11 0.27
-12 0.27
-13 0.27
-14 -0.01
-15 0.06
-17 -0.15
-19 0.66
-2 -0.65
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 0.16
-25 0.28
-3 -0.65
-38 0.15
-39 0.15
-4 -0.43
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.57
-6 -0.85
-7 -0.81
-8 -0.62
-9 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 7 cation
-1 8 acceptor
-6 14 16 17 18 20 22 rings
-6 6 7 9 10 11 12 rings
-6 8 16 18 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.1583
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.642
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10378564 45 16298100973924660655
-10498660 4 11458723697928590734
-10554248 39 12397115134692888035
-10670039 82 14707478145465513967
-11069576 57 17823143324356729682
-11720765 8 15719386201742021934
-11796584 16 18271530892256088999
-12363563 72 18337674088440697488
-12633257 1 13398341309827686140
-12892183 10 15769777896925186227
-13533116 47 18272088331507734345
-13782708 43 18272089453196143127
-14211702 104 18129098000184641479
-14251740 57 16988572277050080335
-14251751 18 18342732984410808279
-14341114 328 14260763102276045166
-14347332 77 18410853240648467253
-14528608 73 13695587772033261291
-14537116 161 15285350718339567031
-14848178 5 18060419101882351031
-15183329 4 16371005175068331991
-15210252 30 8141790699592834886
-15342168 16 10087633789087477881
-15419008 42 17415564212758775037
-15664445 248 16951139506677668628
-17134984 74 18340206422702360191
-1813 80 18272091582618862769
-19377110 9 12607106423469489405
-1979834 28 15698005141160998015
-20369508 70 18334014999321116384
-20567600 234 12103840160290144779
-20567600 9 12685087051774753543
-20626108 58 18340209587781611488
-20645477 70 18410580621039752661
-20775438 99 17970339532612360915
-20775530 9 17464263725303598106
-21049683 118 17054967584396463464
-21421861 104 17560798857361847584
-21641784 216 15213566881211017487
-21756936 100 14187280589115053322
-22061861 79 18334288791339780583
-2303208 19 17386012810547689539
-23559900 14 16558487334694338981
-238 59 15070064133854243730
-3004659 81 18060145366331017853
-34797466 226 15430327970696500179
-427121 178 14261343674696507820
-46194498 28 16298108687475122782
-463206 1 18186805729542970826
-5104073 3 14835857149189998275
-57359948 33 17458335360390406645
-57527573 199 15393972931513200000
-59682541 52 17894622657161913615
-6443934 186 12607109739020295967
-7808743 9 10158821686903239578
-8988823 20 18272645792276809689
-960060 61 17603875506813926023
-9862260 156 13695855996867091736
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-479.92
-14.25
-2.52
-2.19
-36.88
-0.69
-0.43
--11.18
-1.22
--3.08
-0.07
--2.43
--0.49
--1.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1005.766
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL351859.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL351859.sdf
deleted file mode 100644
index 71be4f7c4459c337b431d2292b8b1cbbbbeb47d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL351859.sdf
+++ /dev/null
@@ -1,426 +0,0 @@
-44375601
-  -OEChem-10062121593D
-
- 71 75  0     0  0  0  0  0  0999 V2000
-    4.4742    3.1252    1.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9925    0.5484   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6585   -2.6164    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3310    1.9958   -0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1800   -1.1944    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0846    3.4779    1.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1953    2.8714   -0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7498   -2.9112    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6441   -4.3214   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6883   -4.0669    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0216   -5.0205    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0294   -2.3074    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9734   -2.9642   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6902   -3.4259    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6341   -1.8678    2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9107   -4.0989   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7110   -5.2961   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3634   -1.0695    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3061   -2.3225   -1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3044   -0.4677   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3261   -1.0914   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9668    0.8005   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2612    1.0687   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1942    3.0402   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4197    2.4825   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0491    2.1520   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2767    0.0611    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9528    2.5447    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9860    4.4218   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4913    3.3440    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5705   -0.1327   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2044   -0.8665    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0634    5.2566   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2976    4.7282    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4066    2.6613   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4225   -1.6886    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0620    3.1497    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0111   -4.6268    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6062   -3.6697    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6951   -5.8648   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1298   -5.4544    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1617   -3.9265    3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0022   -4.1358    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0822   -2.6057    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2240   -2.3388    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0462   -1.0745    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3330   -1.3895    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5948   -3.3770   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6614   -3.7115   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -5.0364   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1639   -6.2919   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5018   -4.9671   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2506   -5.4048   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3603   -0.5661    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2749   -2.7763   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8313   -0.6384   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0718    2.9212   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4023    1.2296   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8656    1.7897    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6181    3.4954    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0311    4.8449   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4600    2.9502    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4059   -1.0204    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9353    6.3348   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1204    5.3975    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4934    3.4199   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7449    1.7018   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0872   -1.5597   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0444    3.5240    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9134    3.6853    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1878    2.9391   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2 31  2  0  0  0  0
-  3 36  2  0  0  0  0
-  4 22  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 31  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 68  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 69  1  0  0  0  0
-  6 70  1  0  0  0  0
-  7 37  2  0  0  0  0
-  7 71  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 54  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 55  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 30  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 57  1  0  0  0  0
- 26 58  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 32  2  0  0  0  0
- 28 35  1  0  0  0  0
- 28 59  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 61  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 62  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375601
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-64
-14
-103
-40
-119
-7
-118
-43
-92
-97
-102
-31
-91
-114
-99
-33
-10
-24
-42
-70
-75
-49
-5
-90
-110
-111
-44
-29
-18
-55
-37
-108
-67
-84
-83
-60
-56
-93
-116
-104
-95
-19
-117
-8
-79
-66
-58
-35
-62
-105
-51
-61
-52
-20
-57
-16
-41
-39
-82
-48
-88
-81
-77
-25
-72
-80
-23
-50
-12
-45
-100
-13
-32
-38
-115
-30
-112
-107
-106
-59
-15
-54
-11
-86
-9
-94
-21
-28
-36
-47
-46
-73
-69
-71
-109
-34
-98
-22
-78
-27
-26
-2
-89
-101
-85
-68
-63
-53
-3
-87
-96
-113
-4
-17
-6
-65
-76
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.37
-12 -0.14
-13 -0.14
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.05
-21 -0.15
-22 -0.2
-23 -0.05
-24 -0.15
-26 0.26
-27 0.06
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.62
-32 -0.14
-33 -0.15
-34 -0.15
-35 0.23
-36 0.62
-37 0.64
-4 0.05
-5 -0.49
-54 0.15
-55 0.15
-56 0.15
-6 -0.85
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-68 0.37
-69 0.4
-7 -0.85
-70 0.4
-71 0.4
-8 0.14
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-3 6 7 37 cation
-3 8 14 15 hydrophobe
-3 9 16 17 hydrophobe
-5 4 22 23 24 25 rings
-5 5 27 31 32 36 rings
-6 12 13 18 19 20 21 rings
-6 24 25 29 30 33 34 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51E3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.8998
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.195
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18266742368355822141
-1100329 8 17688030133971094521
-11135926 11 18409442627201558077
-14068700 686 18411704283421887708
-14674994 50 17767417042829176144
-14866123 147 17906449188502415866
-15200665 1 18051129486995279920
-15439362 3 18050562937517204372
-15684970 41 17830741954156790946
-15968369 153 18265889349786520552
-16728300 4 17896299484569622008
-19311894 1 17908693283191926854
-20028762 73 17693954285848150111
-20600515 1 17401750939765397808
-21133665 82 18410579505498450908
-21703447 108 18339646625069772095
-23559900 14 17333088620507388367
-3383291 50 18194967568128736944
-5171179 24 18196385735837739526
-6669772 16 18200883984352636862
-9896288 288 18410857676675224264
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-733.63
-10.2
-9.34
-1.9
-2.92
-11.21
--0.3
-2.76
--0.83
--10.51
--0.83
--1.82
--2.15
-2.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1592.148
-
-> <PUBCHEM_SHAPE_VOLUME>
-409.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL352085.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL352085.sdf
deleted file mode 100644
index 3eb8385c1f607d05e93c3d930e66e5546dde94d6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL352085.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-14802487
-  -OEChem-10062121593D
-
- 44 45  0     0  0  0  0  0  0999 V2000
-   -3.4954   -0.4076   -0.3834 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4265    0.4875    0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9093   -1.1580   -1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1464   -3.1993   -0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2679   -0.3099   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0404    0.6954    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8429   -1.4846    0.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1037   -2.2995    1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1690    3.2957    1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0734    0.5327   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3107   -2.7938    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4522    1.4486    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1970   -3.2440    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3214    2.1601   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5805    0.3272   -2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1660    1.9454   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9222    1.6767    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4633    1.0320   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9711   -1.2347    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9832   -2.3580    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2693    3.0616    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1850   -1.2595   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2534    2.5968    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1860   -0.1704    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3056    0.6599   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9242   -2.7173   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1252   -3.5249    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1680   -1.4326    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5686   -3.3412    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8166   -4.2203    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0359   -0.3767   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1522   -1.5510    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0380    2.4861   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7578    1.1604    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0801    0.8693   -3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4440   -0.2790    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2972   -1.3154    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1437    3.6408    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6932   -2.2268   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8599   -1.1320   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5818    2.7952    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9234    1.6647   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7124    0.5984    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1042    0.4372   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802487
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-7
-36
-109
-47
-56
-59
-75
-103
-104
-8
-66
-64
-99
-22
-12
-78
-35
-89
-4
-68
-41
-55
-60
-6
-31
-38
-24
-2
-102
-110
-92
-107
-72
-23
-13
-10
-81
-45
-80
-91
-32
-94
-98
-65
-63
-37
-77
-74
-97
-50
-105
-88
-9
-62
-70
-106
-82
-3
-40
-17
-87
-100
-93
-49
-11
-46
-73
-20
-54
-44
-15
-52
-96
-101
-95
-42
-79
-28
-39
-86
-67
-76
-43
-61
-26
-57
-5
-108
-90
-14
-53
-21
-18
-30
-19
-27
-25
-84
-33
-51
-85
-83
-16
-29
-71
-58
-48
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 1.45
-10 -0.01
-11 0.36
-13 0.3
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.06
-2 -0.65
-20 0.57
-21 0.16
-22 0.06
-23 0.16
-24 0.66
-25 0.28
-28 0.42
-3 -0.65
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-38 0.15
-4 -0.57
-41 0.15
-5 -0.43
-6 -0.57
-7 -0.91
-8 -0.73
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-6 10 12 14 15 16 18 rings
-6 9 12 14 17 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.9953
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.72
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10454371 7 18193015896967862228
-11112241 14 17342916450483504784
-12104220 1 18411421701155978556
-12156800 1 17479232673892281448
-12788726 201 18200029530114744809
-128993 33 17618786851470917738
-13027679 85 18410570708597897429
-13615921 28 18200315553725481157
-14123250 116 18197500614890123442
-14279260 333 17771072597455072854
-14787075 74 18341044207216965468
-14840074 17 17604730918323259508
-17492 54 17896021252573177415
-18336668 15 18042696172163334403
-20600515 1 18188505647464832631
-20905425 154 17470186098261845703
-21623110 236 18115601468745647764
-23419403 2 17977646921138625423
-35225 105 17480874025878036601
-392239 28 18343020034255186568
-469060 322 17241061979863858242
-57527585 103 17315670432425955570
-6287921 2 17905349346103986646
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-474.05
-8.04
-4.12
-1.94
-13.76
-1.02
-0.52
-1.07
-1.35
--1.34
--1.92
--1.04
--1.18
--0.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-975.936
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL353795.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL353795.sdf
deleted file mode 100644
index 388f63d0c3a2316b460c92c5562aaf3bb95bb25d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL353795.sdf
+++ /dev/null
@@ -1,536 +0,0 @@
-44375974
-  -OEChem-10062121593D
-
- 64 69  0     0  0  0  0  0  0999 V2000
-    0.6472   -2.4040    1.8860 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4643    1.3668   -0.8460 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9186    0.7664    2.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0667   -1.5713   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9519   -1.9083   -1.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7573    1.0809    1.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8663   -0.4530    0.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0447    1.0842   -1.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2668    0.2485    0.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2014    0.1562    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4067    0.8123    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1926    2.3317    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1727    2.1904    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1655    0.7982    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6879    0.1857    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0910   -1.2233    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0035    1.2165    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7801    3.5651    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9939    3.3344    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0385   -0.4947   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9479   -1.7801   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8752    0.2280    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0542    4.6859    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4749    0.8706    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4200    4.5747    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0124   -3.2110    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1772   -3.6914    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4438   -0.9252   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1988   -0.7534   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7616   -4.1491   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0734   -5.0686    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6507    0.3931   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6608   -5.5158   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8250   -5.9685    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3587    1.5930   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4303    0.2652   -3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0736    0.8303   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8461    2.6652   -3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0823    1.3371   -3.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6256    2.5373   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4846    1.3487    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3048   -0.2599    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6267    0.7265   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8999    2.2953    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8411    3.6640    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0600    3.2679    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5054   -1.2087   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3704    5.6589    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8542    1.3848    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5811   -0.2090    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0484    5.4605    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7985   -0.5923    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4206   -3.8093   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5785   -5.4320    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2407   -6.2256   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7532   -7.0331    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3191    1.7189   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1357   -0.6614   -3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3985    3.5987   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0331    1.2379   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2265    3.3719   -4.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0108    0.8205   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8274    1.5446   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2617    0.0141    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 22  2  0  0  0  0
-  4 28  2  0  0  0  0
-  5 29  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 62  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 37  2  0  0  0  0
-  9 64  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 24  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 28  1  0  0  0  0
- 20 29  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 47  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 30  2  0  0  0  0
- 27 31  2  0  0  0  0
- 29 32  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 36  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 38  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 58  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 60  1  0  0  0  0
- 40 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375974
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-193
-96
-68
-121
-137
-214
-75
-64
-130
-89
-65
-112
-41
-103
-146
-194
-199
-215
-115
-200
-120
-100
-217
-163
-136
-32
-140
-111
-7
-84
-155
-156
-44
-15
-43
-38
-11
-69
-174
-189
-128
-92
-229
-133
-81
-109
-24
-83
-2
-16
-227
-178
-197
-138
-169
-183
-37
-57
-47
-123
-31
-8
-106
-177
-42
-148
-122
-110
-49
-152
-97
-9
-226
-125
-190
-134
-71
-195
-188
-228
-205
-202
-26
-210
-151
-39
-114
-102
-154
-161
-14
-168
-40
-203
-88
-201
-73
-116
-52
-119
-90
-158
-157
-187
-80
-126
-171
-72
-117
-184
-48
-213
-61
-220
-29
-30
-4
-87
-104
-175
-153
-101
-91
-99
-145
-141
-198
-62
-206
-143
-167
-20
-19
-22
-180
-135
-70
-12
-60
-186
-207
-78
-132
-164
-170
-3
-107
-63
-55
-54
-196
-23
-6
-142
-5
-147
-185
-46
-59
-144
-66
-79
-160
-192
-35
-18
-95
-216
-212
-225
-150
-165
-127
-10
-50
-85
-82
-67
-166
-172
-118
-53
-129
-94
-105
-56
-181
-124
-211
-21
-93
-223
-51
-113
-191
-76
-58
-182
-209
-224
-77
-204
-219
-36
-27
-74
-28
-149
-17
-45
-159
-218
-139
-34
-108
-131
-162
-25
-179
-13
-176
-98
-222
-86
-221
-173
-208
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.08
-10 -0.15
-11 -0.05
-12 -0.15
-14 0.26
-15 0.06
-16 0.04
-18 -0.15
-19 -0.15
-2 -0.37
-20 0.03
-21 -0.15
-22 0.62
-23 -0.15
-24 0.23
-25 -0.15
-27 0.04
-28 0.62
-29 0.47
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.09
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.64
-38 -0.15
-39 -0.15
-4 -0.57
-40 -0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-51 0.15
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-62 0.4
-63 0.4
-64 0.4
-7 -0.49
-8 -0.85
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 donor
-1 9 donor
-3 8 9 37 cation
-5 1 16 21 26 27 rings
-5 6 10 11 12 13 rings
-5 7 15 20 22 28 rings
-6 12 13 18 19 23 25 rings
-6 26 27 30 31 33 34 rings
-6 32 35 36 38 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51FA600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.389
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11421498 54 18196380212884220021
-11578080 2 18116994601285766268
-12058002 1 17464009806551741329
-12156800 1 17613438165631448709
-12608794 3 17831534921183963072
-12728209 29 18264222447541630611
-13642711 20 17980444942072170876
-15219462 58 17477730535082794752
-15439362 3 18198894993404060977
-17980427 23 15228176452485810626
-17980427 26 17261873248961544788
-19319366 153 18410856521856184983
-23419403 2 17398909119494235168
-25223398 141 18042410295699947883
-3178227 256 18411703188753328129
-3380486 77 18341901770399718160
-3493558 16 17034690450685074389
-57527306 92 16008751294883022036
-57527452 28 18041561334640701482
-5895379 119 16740833851801136582
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-793.35
-9.59
-7.2
-3.42
-21.93
-8.91
--3.63
--4.5
--1.31
-2.23
-2.78
--2.45
--3.34
-0.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1749.876
-
-> <PUBCHEM_SHAPE_VOLUME>
-431.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL354246.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL354246.sdf
deleted file mode 100644
index ef4ccf994750a69bb70cab67414fd0c93187edd4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL354246.sdf
+++ /dev/null
@@ -1,459 +0,0 @@
-44375763
-  -OEChem-10062121593D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    0.7009   -1.1680    1.2120 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3384   -1.1594   -2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8610   -3.1305    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3376    1.8084   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2842   -2.4273   -0.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8904    1.8748    0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9903   -0.5293    3.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0010    0.8563    0.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9303    3.1200    0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8504   -1.3194   -0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7811    0.5183   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1556    0.5461   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4054    2.6772   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5650    1.9061   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0510    2.2152   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1005   -0.5951   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6293    2.7463    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0232   -0.6271   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4332    4.0723   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8146    2.5573   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5719   -1.3288   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1177    3.0815    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4754   -1.2151    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6839    4.6961   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8577    3.9524   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4489   -2.3922   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5426   -1.4101   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6099   -2.4194    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2986   -2.3812    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1339   -3.3612   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4283   -3.3787    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9466   -4.3141   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0908   -4.3210    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2090   -0.8384    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1758    1.9961    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3794   -0.3080   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1157    2.9877   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6430    1.3748   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4615    2.0044    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0801    3.6451    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5263    4.6616   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7392    1.9926   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3066   -1.1233   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2872    3.8442   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4121    3.4943    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7406    5.7787   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8186    4.4600   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7673   -3.1267   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0311   -3.3682   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5476   -3.3913    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4674   -5.0520   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7254   -5.0656    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0088    0.9724    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5115    4.0184    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9432    3.0876    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 27  2  0  0  0  0
-  3 29  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 35  2  0  0  0  0
-  7 34  3  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 54  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 36  3  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 20  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 27  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 34  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 30  2  0  0  0  0
- 28 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 50  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 51  1  0  0  0  0
- 33 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375763
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-34
-86
-127
-110
-113
-48
-63
-111
-173
-145
-172
-179
-12
-29
-150
-82
-178
-56
-93
-32
-18
-80
-54
-75
-65
-168
-176
-36
-131
-57
-87
-61
-42
-90
-132
-72
-88
-62
-166
-49
-94
-99
-59
-58
-149
-60
-55
-124
-136
-40
-50
-116
-163
-174
-46
-85
-74
-70
-11
-152
-133
-177
-76
-167
-165
-129
-161
-51
-37
-25
-142
-89
-171
-68
-128
-114
-97
-35
-73
-105
-24
-33
-144
-151
-27
-169
-121
-71
-137
-3
-135
-83
-15
-96
-115
-102
-156
-64
-170
-141
-81
-69
-138
-117
-44
-38
-6
-31
-153
-130
-16
-107
-106
-92
-103
-155
-45
-8
-140
-157
-43
-21
-109
-66
-100
-143
-30
-95
-23
-175
-120
-123
-118
-134
-39
-158
-5
-22
-13
-14
-162
-119
-112
-126
-26
-47
-139
-67
-98
-164
-2
-20
-160
-91
-52
-17
-9
-104
-148
-146
-7
-154
-122
-108
-19
-125
-147
-101
-159
-10
-41
-4
-28
-77
-53
-78
-84
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 -0.56
-11 -0.15
-12 -0.05
-13 -0.15
-15 0.26
-16 0.04
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.25
-23 0.08
-24 -0.15
-25 -0.15
-27 0.62
-28 0.04
-29 0.62
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.49
-35 0.55
-36 0.62
-4 0.05
-41 0.15
-42 0.15
-43 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-52 0.15
-53 0.4
-54 0.4
-55 0.4
-6 -0.7
-7 -0.56
-8 -0.51
-9 -0.85
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-4 6 8 9 35 cation
-5 1 16 21 26 28 rings
-5 4 11 12 13 14 rings
-5 5 18 23 27 29 rings
-6 13 14 19 20 24 25 rings
-6 26 28 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A51ED300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.5025
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.245
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 17393279327322323368
-1100329 8 17833263125855628080
-11007060 377 18127687356588214016
-11227688 84 18124014974555284887
-11578080 2 18272662199252483881
-13140716 1 18049727613400329967
-13911987 19 17901384812000892941
-14068700 686 18411702110304988548
-14955137 171 17975133463664936651
-15082195 135 18054760962915254485
-16112460 7 17983302526022881073
-19319366 153 16884993681851463347
-20028762 73 17694225864798237343
-23559900 14 17980195288835113134
-249057 3 17688873034441323550
-3298306 158 18340765941145554620
-4015057 19 18052240813497422645
-5171179 24 18339369556661266610
-5309563 4 18264771141675532835
-57307002 85 17676494998417163874
-59755656 215 18335692854223566285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-698.11
-10.88
-6.77
-1.69
-8.77
-1.79
-0.77
-1.56
-1.03
-1.08
--0.51
--1.53
--1.34
-2.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1538.585
-
-> <PUBCHEM_SHAPE_VOLUME>
-378.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL354676.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL354676.sdf
deleted file mode 100644
index ec841d4098fe65703f61259c3054da8cc4f45576..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL354676.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-7595
-  -OEChem-10062121593D
-
- 28 29  0     0  0  0  0  0  0999 V2000
-    0.0062    1.2573   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1568   -0.7767    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1531   -0.7809    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4935   -0.3771    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5082   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0070    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5076   -1.3349    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5047   -1.3358   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8160    0.9800   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8099    0.9781    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8441   -0.9354    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8407   -0.9346   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1524    1.3794   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1458    1.3793    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1665    0.4217   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1612    0.4230   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0013   -1.7818    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9994   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2710   -2.3959    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2659   -2.3957   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0910    1.7813   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0858    1.7788    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6338   -1.6810    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6314   -1.6792   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4050    2.4359   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3970    2.4361    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2071    0.7327   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2014    0.7353   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  2  4  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 21  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-7595
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.37
-18 0.37
-19 0.15
-2 -0.55
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.55
-4 0.12
-5 0.12
-6 0.69
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 2 donor
-1 3 donor
-6 4 7 9 11 13 15 rings
-6 5 8 10 12 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00001DAB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.6405
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.42
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10014705 185 18260544503246256245
-10680689 15 17385724682112748861
-11287383 113 18409168830871595522
-12107183 9 17689997834345213747
-13081056 2 18409448085382024972
-13167823 11 18410853261110622723
-13533116 47 14620524376558043718
-13675066 3 18114187436208656401
-14123238 8 18333450949687060839
-1420 363 18113907073966306699
-14341114 176 18410299111555357185
-14528608 73 18410859901657291020
-15196674 1 18410575084663234821
-17834072 33 18341611542131405750
-17844677 252 18411426106695015865
-18186145 218 17749102292481630154
-200 152 18131349704532288017
-20645477 70 18342178817713454486
-21267235 1 18410864256221430851
-22485316 2 18410572889935018018
-23402539 116 18342733023054860791
-23402655 69 18341895203837209862
-23557571 272 17822290145670598276
-23559900 14 18413103974550543088
-239999 70 18343869896930692558
-300161 21 18408878538242545547
-3004659 81 18335422336188215406
-34797466 226 17489315238500665908
-351380 180 18410292518764688080
-3545911 37 18410857659151443348
-4073 2 18040722506269403290
-42 15 18407761430181269678
-4214541 1 18410855447507179393
-42788 4 18410856563934854311
-5104073 3 18410855455838496192
-5374978 207 18411131433900691072
-542803 24 18410575088958046213
-7495541 125 17632010961212051522
-77779 3 18410856559639822054
-90127 26 18261403229942574376
-9709674 26 18410863152515530334
-9971528 1 17821730537723888052
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-13.05
-1.5
-0.6
-0.06
-0.1
-0
-0.15
-0
-0
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-669.49
-
-> <PUBCHEM_SHAPE_VOLUME>
-172.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL357490.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL357490.sdf
deleted file mode 100644
index b953abf01b66c564f4b7fce8fa04e5be08156d01..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL357490.sdf
+++ /dev/null
@@ -1,281 +0,0 @@
-9796713
-  -OEChem-10062121593D
-
- 38 43  0     0  0  0  0  0  0999 V2000
-   -2.3445    3.1138    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8127   -1.9357   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0702    3.5905   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5391   -1.0290   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3359    0.1511   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8570   -0.9508   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5214    0.2770   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7315    1.4435   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6826    1.3683   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4070   -2.2724   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7358   -0.2630   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7918   -1.6784    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1784    2.8747   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9252   -0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0743   -1.3884   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1816    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9252    0.4479   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9892   -2.3783    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0878    0.7997    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3252   -2.0164    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1418   -0.2487    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1744   -1.6491    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3455    0.1858    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4602   -1.2019    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2326   -2.8629    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2330   -2.8631   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7370    3.1329    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7373    3.1332   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6172   -2.9273   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1343    4.6036    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9625    1.5269   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0063   -3.4626    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0194    1.8837    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4150   -3.0976    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0761    0.3073    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1297   -2.1662    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2417    0.8006    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4462   -1.6593    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  7  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9796713
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 0.29
-12 -0.14
-13 0.44
-15 -0.15
-16 0.54
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-29 0.27
-3 -0.73
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.14
-6 -0.15
-8 -0.14
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-5 2 6 7 14 15 rings
-5 3 8 9 13 16 rings
-5 4 5 10 11 12 rings
-6 11 12 17 18 21 22 rings
-6 14 15 19 20 23 24 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00957C6900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.0869
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.154
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194401096824391610
-10319926 262 18124573312383697978
-10411042 1 18410856581119920291
-10616163 171 18339643322229644630
-10688039 33 18186522107403942893
-10906281 52 18266762275185860447
-10967382 1 18194683893516554981
-1100329 8 18265615566294538979
-11045515 52 18186518800015588877
-11265709 11 18410296921111434729
-12107183 9 17542780915852656082
-12166972 35 17749111101913183614
-12236239 1 17821729416711205390
-12293681 4 18260275178262709947
-12403259 226 18340763746401201656
-12516196 113 18411980294904584331
-12553582 1 18338784693441744550
-12788726 201 18262233322572036834
-13004483 165 18338224995068742746
-13140716 1 18194682793994384497
-13544653 18 18334019405767599506
-13583140 156 14189570797940148591
-138480 1 15168263311942062893
-13862211 1 18410852178794753358
-14347332 77 18266742377341382782
-14787075 74 18187085108817778634
-14790565 3 17691692182086460697
-14866123 147 18196093235991008897
-15042514 8 18266458694249626792
-15131766 46 14834681852795505650
-15196674 1 18410573998073536134
-15352361 1 18410574002405329255
-15927050 60 17548982612578795836
-1601671 61 18341615935883046922
-16087824 20 18265897956986000677
-17357779 13 18338219523269683181
-17492 89 17979071914490632415
-17980427 23 17417826045204249577
-19591789 44 18411135818513706288
-200 152 18202281420296920003
-20510252 161 18270399365388025616
-20775438 99 16976124908561884639
-21029758 11 18410291436638768283
-21049683 271 18044666527170861389
-21236236 1 18341894031021338417
-21267235 1 18410582794187923682
-21279426 13 18337105653581872463
-21421861 104 18043529404414481690
-21641784 216 18041858245951576828
-21792934 111 18339629079727454545
-221357 26 18335973255880212327
-221490 88 18119253015412169859
-22182313 1 18266715017729755016
-2297311 6 18340779165138680622
-23352939 185 18272375295173191512
-23366157 5 17826227677240617877
-23402539 116 18342171163638478431
-23557571 272 18200318719400981180
-23558518 356 18046356236166859474
-23559900 14 18267858557646810211
-23845131 108 17404313897502733289
-3004659 81 18114180843935354814
-3178227 256 18335434486851487851
-335352 9 18410573986085167125
-3421961 26 18268147737225391017
-34934 24 18410569604322180722
-350125 39 18411983546400672736
-4214541 1 18410575046008386246
-5104073 3 18411981360209461946
-5283173 99 18115016403567730589
-7164475 11 18336550417774758502
-7364860 26 18123469650946672305
-8863177 126 17752218437896404979
-9709674 26 18126567812942494342
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-478.08
-10.46
-3.45
-0.61
-2.47
-2.77
-0
--6.14
-0
--1
-0
-0
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1123.944
-
-> <PUBCHEM_SHAPE_VOLUME>
-245.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL357602.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL357602.sdf
deleted file mode 100644
index d87115f0f3b15ef036341876ac52efd45df5b9c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL357602.sdf
+++ /dev/null
@@ -1,283 +0,0 @@
-44364050
-  -OEChem-10062121593D
-
- 46 53  0     1  0  0  0  0  0999 V2000
-    2.3036   -3.8305    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2991   -3.8324    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4754    1.5965   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4765    1.5952   -0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002    3.1939   -1.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0024   -4.2118    0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1512    3.0053   -0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.1553    3.0046   -0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7560    3.5724    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7670    3.5793    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7113    0.4638   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7111    0.4633   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3354   -0.8425   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3339   -0.8437   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7681    1.0686   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7687    1.0658   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7207   -0.3585   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7197   -0.3612   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6919   -2.0738    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6892   -2.0743    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0025    1.7516   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0040    1.7475   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1490   -3.4536    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1449   -3.4546    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9592   -1.0479    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9574   -1.0519    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1928    1.0265   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1933    1.0211   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1735   -0.3566   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1726   -0.3620   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0102    3.5376   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0138    3.5329   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1189    4.6020    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1494    2.9921    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1734    3.0104    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1211    4.6131    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    4.1618   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0457    2.8361   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0483    2.8320   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9904   -2.1308    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9875   -2.1348    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0028   -5.2245    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1426    1.5544   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1438    1.5479   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1073   -0.9106    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1057   -0.9171    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 25  2  0  0  0  0
- 18 26  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 27  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 39  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 43  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364050
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-11 -0.05
-12 -0.05
-13 -0.01
-14 -0.01
-15 -0.15
-16 -0.15
-19 0.09
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 0.54
-24 0.54
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.04
-30 -0.15
-37 0.36
-38 0.15
-39 0.15
-4 -0.04
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.9
-6 -0.49
-7 0.53
-8 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-5 3 11 13 15 17 rings
-5 4 12 14 16 18 rings
-5 5 7 8 9 10 rings
-5 6 19 20 23 24 rings
-6 11 12 13 14 19 20 rings
-6 15 17 21 25 27 29 rings
-6 16 18 22 26 28 30 rings
-7 3 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F11200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.7186
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-78.002
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17834715649599135745
-10675989 125 17541932093145245893
-10693767 8 18058713746283765575
-10906281 52 18269575934110603124
-10967382 1 18410292497348088287
-1100329 8 18339361997223101593
-11513181 2 17986387785319280359
-11578080 2 16842188989801803626
-12788726 201 18342748390553879896
-12838862 33 18338215129233581621
-13140716 1 18267866270753978504
-13402501 40 18410292518801845221
-138480 1 17329427246928883350
-13911987 19 18335424573048824636
-14178342 30 17474376354213088128
-14223421 5 18048877385990239740
-14466204 15 18337950207303371218
-14790565 3 18410300206762202260
-15042514 8 18337109064076360762
-15196674 1 18410011039493393477
-15927050 60 17764872789496184108
-16728300 4 17462256081658838434
-19591789 44 18337954609749902543
-19930381 70 18265613186908705891
-20028762 73 18129384972286857655
-20510252 161 18342175523357363920
-20600515 1 18339932613857216284
-20642791 178 18261125105378588453
-20642791 35 17979642234280301567
-20775438 99 16833430344753080183
-20905425 154 18053665772061390758
-21267235 1 18410301306278598108
-21421861 104 17973165019770430681
-22113638 7 18336826493381700004
-23559900 14 18270398412554580376
-283562 15 18341333271396068032
-3178227 256 18337123358006668449
-335352 9 18410293648351623916
-350125 39 18122345666716640922
-3882209 13 16747299612266095227
-392239 28 18340772533207827304
-469060 322 18339652122380563368
-484989 97 18120370123948426847
-5171179 24 17769089390897425176
-5486654 2 18410579491700828292
-59755656 215 18339084787655610774
-6004065 56 18199736098365501285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.72
-8.46
-5.42
-0.73
-0
-2.49
--0.06
--1.14
-0.36
-0
--0.73
-0
--0.43
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1390.614
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL357892.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL357892.sdf
deleted file mode 100644
index f3395ffeaebce230bd3ac2b4a09cc22f7e1db5dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL357892.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-44364084
-  -OEChem-10062121593D
-
- 60 68  0     1  0  0  0  0  0999 V2000
-    0.8617   -1.2101   -3.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3288    0.0928    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1497    4.1088    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8484   -1.3733   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4585   -1.8398   -0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9497    0.7585   -0.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5512    2.2848    1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8491   -2.2826   -0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.9853   -0.1846   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.0234   -0.6144   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3493    0.6293   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4007   -0.5178    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1389    1.8094   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8813   -2.4680   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9846   -0.4268   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5240   -2.7022   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1069    2.1511   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6704   -1.9587    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0945    2.7925   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1122    0.6425    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4590    1.8467    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1391   -2.0505   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5671   -4.1116   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2396    2.9109   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4686    0.9153    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3825    2.9170    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8346   -2.6947    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0910    4.2103   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0289   -1.3327    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7369   -4.7885    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1915    4.3029   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8582   -4.0899    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0409    4.9471   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4150   -1.3910    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4674   -0.6094    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2398   -0.7260    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2919    0.0556    2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6782   -0.0027    2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9832   -3.2674   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9255    0.3206   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7757   -3.0225   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0121   -3.0363   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9026   -0.9325   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9292    0.5186   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9955   -3.0530    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6473   -2.1872   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7031   -4.6844   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1541    2.4314   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7379   -2.1888    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9718    4.7573   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3873    2.7775    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7659   -5.8732    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0656    4.8842   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7649   -4.6266    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0136    6.0322   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8645   -1.9523   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3934   -0.5583    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3191   -0.7718    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8551    0.6154    3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3201    0.5142    3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 20  2  0  0  0  0
- 13 19  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 19  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 27  2  0  0  0  0
- 19 28  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 29  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 31  1  0  0  0  0
- 24 48  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 35  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 57  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 58  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364084
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.56
-10 -0.05
-11 -0.05
-12 -0.01
-13 -0.01
-14 0.28
-15 0.28
-16 -0.15
-17 -0.15
-2 -0.57
-20 0.09
-21 0.09
-22 0.41
-23 -0.15
-24 -0.15
-25 0.54
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.14
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.81
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-7 -0.49
-8 0.53
-9 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 5 10 12 16 18 rings
-5 6 11 13 17 19 rings
-5 7 20 21 25 26 rings
-6 1 4 8 9 14 15 rings
-6 10 11 12 13 20 21 rings
-6 16 18 23 27 30 32 rings
-6 17 19 24 28 31 33 rings
-6 29 34 35 36 37 38 rings
-7 4 5 6 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F13400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-153.1671
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.638
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17981609582826311415
-10074138 170 18193810714091866730
-10290309 65 17976252435826623098
-10675989 125 18337394946122326295
-1100329 8 18409174320282904907
-11115154 58 17268582816632870215
-11578080 2 16702310048656759867
-12422481 6 18343021120528387082
-12608794 3 18334849499067364813
-12758862 11 17766874670513262758
-13140716 1 18411984701556522965
-140371 6 18339634637642612303
-14705955 166 17845366657207621696
-14856354 85 18334848421415980938
-15297060 5 17548735908998054197
-15324884 4 17702406003438150447
-15950262 2 15840705150271429265
-16114785 44 17761728989980001248
-17980427 23 18272642476298105453
-18681886 176 17756180836930689670
-20600515 1 18412829058004736988
-20764821 26 18267599064370989559
-21033648 29 18128524977582845776
-21421861 104 18119541082957834827
-23559900 14 18129685022542916830
-24771293 8 18200312092256679961
-3882209 13 18054768836186874343
-3886686 26 18412536605213191040
-5265222 85 17400661328839664334
-6004065 56 18339911611942093701
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-744.49
-9.73
-6.56
-2.07
-6
-3.66
--0.44
--4.18
-8.32
--4.45
--1.07
-2.81
--0.57
--1.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1737.808
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL358130.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL358130.sdf
deleted file mode 100644
index 8bb8bb84353ff8eb89322c438f6e99201c547c8a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL358130.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-44364044
-  -OEChem-10062121593D
-
- 63 70  0     1  0  0  0  0  0999 V2000
-   -5.2966   -1.3267    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5574    2.6508    1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3726   -2.7255    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8252    1.8407    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0119    0.0645   -1.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6892   -1.5289   -0.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4245    1.4355   -0.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9614   -0.4709    1.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0387   -1.1553   -1.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8389    1.2678   -1.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.0099   -1.1456    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7810    1.3668    0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7760    0.0871    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4421   -0.8361   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5746    0.5803   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6337   -1.5489    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8929    1.0958   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4671   -1.2338   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5255    2.5819    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2816   -2.8546   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2567    2.6610   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0697   -2.8976   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6043    2.4985   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8590   -0.9987    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9950    0.3701    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0247   -4.0436   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2232    3.9323   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6278   -4.1759    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4202    3.6586   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1269   -1.5532    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3530    0.7227    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4314   -5.2759   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6190    5.0421   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8806   -5.3435    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9260    4.9093   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6738   -1.4129    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3897    3.7616    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3638   -1.9359   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1204    2.0856   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8264   -2.0216    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8022    1.4850   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5304    0.1362    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8123   -0.0124    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3489    0.0123   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5989   -2.1356   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7552   -0.3698   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5440    3.4976    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5563    2.5021    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0575   -4.0172   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2449    4.0689   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6516   -4.2770    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4540    3.5992   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9240   -0.5447    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0059   -6.1888   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2429    6.0179   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3346   -6.3086    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5750    5.7795   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2594   -1.4861    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8588   -2.3055   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9859   -0.5159   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2144    3.7610    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4159    4.6995    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4472    3.6768    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3 30  2  0  0  0  0
-  4 31  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 23  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 28  2  0  0  0  0
- 23 29  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 52  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 61  1  0  0  0  0
- 37 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364044
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-5
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.53
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 0.28
-19 0.28
-2 -0.56
-20 -0.15
-21 -0.15
-24 0.09
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.54
-31 0.54
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.28
-37 0.28
-4 -0.57
-44 0.36
-49 0.15
-5 -0.9
-50 0.15
-51 0.15
-52 0.15
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.04
-7 -0.04
-8 -0.49
-9 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 7 cation
-1 8 donor
-5 6 14 16 20 22 rings
-5 7 15 17 21 23 rings
-5 8 24 25 30 31 rings
-6 14 15 16 17 24 25 rings
-6 20 22 26 28 32 34 rings
-6 21 23 27 29 33 35 rings
-6 5 9 10 11 12 13 rings
-7 5 6 7 9 10 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F10C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.5245
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.601
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18121777502319384078
-11578080 2 16043018502185348835
-12788726 201 17915197921010233745
-13140716 1 18267861688451225876
-13911987 19 18189599602037781172
-140371 6 18336557049362882843
-14068700 675 18057297622556539343
-14178342 30 18270407070733486289
-14400156 413 18409722973250690293
-14790565 3 18338807719526251140
-14955137 171 18334299794518816286
-15351339 4 17183618235795298256
-15420108 30 17771622348182176199
-15927050 60 17760936537926359310
-16728300 4 17606930981029995474
-19319366 153 17763188338173087101
-19591789 44 18338227164343874774
-20028762 73 18271804691783981159
-20642791 105 16968002927187779389
-20739085 24 18336552616608350080
-21033648 29 18129360713699172816
-21796203 349 18117025297474423352
-3380486 145 18046352929290260229
-350125 39 18336826523351772309
-469060 322 18337959991196290449
-5171179 24 17115497446870814173
-5309563 4 18335134233275536043
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-718.04
-8.47
-7.9
-1.44
-5.46
-1.6
-0.6
-0.11
-3.87
--2.02
--0.52
-0.95
--1.61
--2.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1645.327
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL358314.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL358314.sdf
deleted file mode 100644
index a3d70843803b0d7e5a1eb479bb06aef46eb27d39..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL358314.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-44364045
-  -OEChem-10062121593D
-
- 76 84  0     1  0  0  0  0  0999 V2000
-   -0.3973   -3.6477   -3.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2841    0.7637   -2.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7922   -0.1011    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0790    4.0469   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7386   -0.8662    0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5406   -1.5483    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5848    1.1492   -0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2792    2.1262    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8143   -1.8926   -0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.7702    0.3268   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0059   -2.2521   -1.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.0150    0.0359   -2.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0287   -1.0130   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2770   -0.3957    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7403    0.8922   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0004   -3.2725   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4695   -0.3883   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8148   -0.6505    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6978   -0.4211    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7043    1.9807   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4900   -2.4649    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5769    2.5432   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7686   -1.8423    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7476    3.0557   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5860    0.6468    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0724    1.8899    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2240   -0.4068    2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3241   -3.8297    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6607    3.4068   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8479   -2.6498    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9191    4.4569   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0151    0.7883    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1613    2.8555    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4170   -4.5807    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4392    4.7768   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6666   -3.9996    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1644    5.2982   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -5.0374    1.1198    2.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3376   -1.2533    2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8419    0.0466    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0757   -2.8025    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
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-    1.8999    4.9093   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2030    2.5321    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2833   -5.6307    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
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- 18 56  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 28  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 30  2  0  0  0  0
- 24 31  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 33  1  0  0  0  0
- 27 38  2  0  0  0  0
- 27 39  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 60  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 62  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 66  1  0  0  0  0
- 39 43  2  0  0  0  0
- 39 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 71  1  0  0  0  0
- 41 72  1  0  0  0  0
- 41 73  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 74  1  0  0  0  0
- 43 44  1  0  0  0  0
- 43 75  1  0  0  0  0
- 44 76  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364045
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-4
-7
-3
-9
-2
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.56
-10 0.53
-14 -0.05
-15 -0.05
-16 0.28
-17 0.28
-18 0.41
-19 -0.01
-2 -0.56
-20 -0.01
-21 -0.15
-22 -0.15
-25 0.09
-26 0.09
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.54
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.28
-41 0.28
-42 -0.15
-43 -0.15
-44 -0.15
-5 -0.81
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-61 0.37
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.04
-74 0.15
-75 0.15
-76 0.15
-8 -0.49
-9 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 cation
-1 8 donor
-5 6 14 19 21 23 rings
-5 7 15 20 22 24 rings
-5 8 25 26 32 33 rings
-6 14 15 19 20 25 26 rings
-6 21 23 28 30 34 36 rings
-6 22 24 29 31 35 37 rings
-6 27 38 39 42 43 44 rings
-6 5 9 10 11 12 13 rings
-7 5 6 7 9 10 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F10D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-174.5542
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.621
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18117870774687860704
-11513181 2 17984680248689171174
-11578080 2 17313682438282727415
-12156800 1 17106820165719059943
-12422481 6 18270690757291229209
-12633046 712 17463413807052330330
-13140716 1 18263363754181287160
-13911987 19 18115301323604143388
-15064986 96 17985845743161173395
-15219462 58 17971758761383779838
-15324884 4 17049083658871897399
-15328829 1 17846215605455233325
-15420108 30 18202293514940429115
-15815584 197 18334301941844027087
-16090146 7 17846489391882049543
-20764821 26 18118104000207585356
-244849 19 17822007571704693683
-25223398 141 16375812076733829653
-3380486 145 18259703415484692115
-469060 322 18265040513191590051
-50150288 127 16544441322815340449
-56638632 10 18122630710801210001
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-862.1
-9.88
-6.82
-3.37
-3.75
-3.15
-1.91
-0.51
--7.6
--5.79
-2.68
-5.36
--4.26
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1964.605
-
-> <PUBCHEM_SHAPE_VOLUME>
-446.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL361708.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL361708.sdf
deleted file mode 100644
index f638bcfe8b1e67db31f2a1c53ab2829cf352ccc2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL361708.sdf
+++ /dev/null
@@ -1,233 +0,0 @@
-135413546
-  -OEChem-10062121593D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -2.5378   -4.0672   -0.2071 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0859    1.2775    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7386    2.2493   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1616    2.4414    0.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8343   -1.1928    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0340   -1.1235    0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8077    0.2322    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2117   -2.0290    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3389    0.5325   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0396    1.9638   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7958   -0.3431   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7320    2.6547    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1299    0.0018    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6121    0.1401   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8516    1.2522    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7352   -1.7675   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0072   -2.2586   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7562    1.0638   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3325   -1.0274    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8477    2.6111   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5769    1.9488   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4044    2.3412    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5841    3.7383    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7394    3.2655    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1241   -2.3924   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8336   -1.2604    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7833    0.5053    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8918   -2.9734    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2107   -1.8591    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 18  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135413546
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.06
-10 0.14
-11 -0.05
-12 0.3
-13 -0.24
-14 0.19
-15 0.71
-16 -0.15
-17 -0.09
-18 0.62
-19 0.56
-2 -0.57
-24 0.37
-25 0.15
-26 0.27
-27 0.37
-28 0.4
-29 0.4
-3 -0.57
-4 -0.73
-5 0.03
-6 -0.62
-7 -0.49
-8 -0.85
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 7 donor
-1 8 donor
-5 5 11 13 16 17 rings
-5 6 7 14 18 19 rings
-7 4 9 10 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08123F2A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.4316
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.894
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18340209695198238910
-10967382 1 18266742385181535837
-1100329 8 18411135818772182297
-11578080 2 17416117519887637593
-12251169 10 18337953389958273368
-12553582 1 17908421707609048254
-13140716 1 18411133653976965218
-13538477 17 18409168818134490644
-138480 1 16754096732696989863
-14178342 30 18266164218517824160
-14965852 173 18411415103342016962
-15042514 8 18410857655294826235
-15099037 8 18336260262089296426
-15196674 1 18410012117841291137
-15309172 13 18194969530464515585
-15442244 35 18409446964643311602
-16945 1 18268720423779819612
-17492 89 18337672018119638194
-17804303 29 18341334375449939630
-1813 80 16953108505319261774
-19591789 44 17690283707474566526
-20028762 73 18201152158074282847
-20510252 161 18057041307134810441
-21267235 1 18337401525004408046
-21478907 32 18267018552317874487
-21501502 16 18409730702972861300
-21524375 3 18057882446841637303
-23184049 29 18267306623783693991
-2334 1 18338799047248509870
-23402539 116 18200300032030106773
-23463225 33 18408887321635392732
-23557571 272 18130233751912127814
-23559900 14 18343297064156990800
-23728640 28 18339638941189105083
-257057 1 18124307466006551303
-2748010 2 18340769346310367061
-3084891 72 18269270162856859003
-3091708 16 8912893614678631547
-335352 9 18265895761265071980
-352729 6 18341900662471858087
-43471831 8 17905892474767460467
-5104073 3 18411134749499308674
-54173680 148 18411419535510954575
-58807428 26 17981616961548237289
-69090 78 18339075995577720697
-6992083 37 18262245425579250077
-7097593 13 18262791861942620090
-7364860 26 17404019717769264191
-74978 22 18409730651412076820
-9709674 26 18343304755916319742
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-360.31
-6.48
-3.92
-0.69
-3.29
-1.58
-0.02
-2.6
--0.58
--3
--0.16
-0.05
--0.03
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-785.804
-
-> <PUBCHEM_SHAPE_VOLUME>
-199.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL362558.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL362558.sdf
deleted file mode 100644
index ab076f2442e277ec854b52bf3c6a30e4cef77dc7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL362558.sdf
+++ /dev/null
@@ -1,387 +0,0 @@
-10029385
-  -OEChem-10062121593D
-
- 63 69  0     0  0  0  0  0  0999 V2000
-   -0.2253   -0.4335   -4.2922 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4700   -1.1588    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3297   -3.7392   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9618   -0.1618    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7549   -1.8459    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7172   -1.5938    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0396    0.3980    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9684   -2.1792    0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0651    1.8794    0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4672    2.8760    2.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7570   -1.5108   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8939   -2.0848    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1441   -2.6187    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2700   -1.6314   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7978   -1.3698   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4083    0.9131   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0011    1.3730   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5897   -1.3006   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5678    2.1436    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1240    2.6357    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5388    3.2102    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3808   -1.5284    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7800   -0.8052    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5302   -1.8611    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4089   -1.0139   -2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8023   -1.4469    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9243   -0.9333   -2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0831   -0.7925   -3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5858   -0.4076    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6948   -2.6164    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1677    0.9183    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9949   -0.8582    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7935    1.5638    2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6358    3.0518    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3229    1.7761   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4578    4.1945   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1532    2.8569   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7055    4.1013   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5701   -2.8105    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0961   -1.1335    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8695   -2.8933    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9363   -3.5234    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5084   -2.6299   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8660   -0.9275   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6221    1.1637   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1160    0.1342    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0080    0.9441   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1199    1.6125   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5798    2.5499    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4342    1.8610    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8653    2.3929    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4057    3.3881    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6145    4.0565    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7528    3.5940   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7258   -2.1003    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1697   -0.9056   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9582   -0.7723   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7925   -2.7647    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7427    1.1449    3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6640    0.8298   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1243    5.1279    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3440    2.8296   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5761    4.9596   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 30  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 34  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 27  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 56  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 57  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 61  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 62  1  0  0  0  0
- 38 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10029385
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-20
-58
-78
-79
-77
-33
-12
-51
-76
-60
-44
-49
-14
-41
-23
-67
-4
-82
-57
-47
-53
-29
-72
-54
-70
-50
-30
-59
-74
-52
-35
-61
-38
-73
-19
-81
-28
-80
-62
-40
-18
-16
-43
-32
-75
-68
-21
-65
-69
-27
-64
-37
-10
-66
-55
-31
-24
-9
-45
-56
-42
-3
-46
-63
-26
-34
-48
-7
-11
-15
-17
-71
-22
-39
-8
-2
-13
-6
-5
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.19
-10 -0.57
-11 -0.15
-12 0.26
-13 0.3
-14 0.44
-15 -0.14
-16 0.3
-17 0.3
-2 -0.57
-22 -0.05
-23 0.69
-24 -0.3
-25 -0.15
-26 0.06
-27 -0.15
-28 0.19
-29 0.06
-3 -0.57
-30 0.62
-31 -0.2
-32 0.62
-33 0.08
-34 0.14
-35 -0.18
-36 -0.11
-37 -0.15
-38 -0.15
-4 -0.57
-5 0.05
-55 0.15
-56 0.15
-57 0.15
-58 0.37
-59 0.15
-6 -0.66
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.66
-8 -0.49
-9 0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 8 donor
-3 9 10 34 cation
-5 5 11 18 22 24 rings
-5 8 26 29 30 32 rings
-5 9 10 31 33 34 rings
-6 11 15 18 25 27 28 rings
-6 7 16 17 19 20 21 rings
-6 9 34 35 36 37 38 rings
-7 5 6 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0099094900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.366
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.22
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17131844195605114896
-11578080 2 17822834408447933919
-11991303 11 16988566870087571654
-12107698 1 18343591733289208286
-12128747 34 18408328761755771862
-13583140 156 18338229341401534254
-13911987 19 16056890134134293522
-13965767 371 17173497862336664223
-14739800 52 18410290307400084122
-14747282 140 15604536035631372104
-15336146 87 18409455765252796036
-15419008 145 18335125507062521376
-15513586 35 18199178680251427376
-15961568 22 18341621472259668664
-18603816 31 11959746962520950892
-19309040 13 16629141857295597065
-21315764 268 18338520742079086970
-22956985 138 17038669634917081275
-23559900 14 17913221866576246510
-25019877 29 16628575823702766071
-27425 322 17696193608802900541
-3459 110 18260265222628666180
-3493558 16 18118410772277496840
-392239 28 18261115192071154065
-4144715 1 18336553729348219794
-469060 322 18189058757817490129
-5081480 168 17343523119689364100
-550186 7 18272942630246400702
-57527293 21 17846510227069270823
-57527585 21 17345748573936849993
-5951187 136 17263280631686869117
-6086070 43 18120367653925480518
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-727.25
-12.98
-4.83
-2.53
-14.67
-4.06
--2.42
-5.16
-5.43
--2.55
-0.41
--0.68
--0.16
-0.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1637.294
-
-> <PUBCHEM_SHAPE_VOLUME>
-384.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL362588.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL362588.sdf
deleted file mode 100644
index db0a2c9691590ed0e995053966acd999e601814a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL362588.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-11294864
-  -OEChem-10062121593D
-
- 63 69  0     0  0  0  0  0  0999 V2000
-    5.4628   -1.1982    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3347   -3.7493   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9696   -0.1931    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7481   -1.8710    0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7115   -1.6055    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0335    0.3895   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9746   -2.1994    0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0719    1.8656    0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4772    2.8283    1.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7521   -1.5110   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8860   -2.1265    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1372   -2.6470    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2664   -1.6158   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7942   -1.3515   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9948    1.3727   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4020    0.9062   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5943   -1.2959   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1172    2.6138    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5616    2.1141    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5318    3.1895    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7737   -0.8264    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3870   -1.5454    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5378   -1.8959    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8087   -1.4665    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4070   -0.9724   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9272   -0.9052   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0815   -0.7462   -3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5931   -0.4335    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7005   -2.6322    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1757    0.8872    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0020   -0.8845    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8035    1.5120    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6438    3.0270    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3274    1.7865   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4649    4.1843   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1569    2.8809   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7105    4.1146   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0872   -1.1850    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5612   -2.8666    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9304   -3.5404    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8616   -2.9363    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5065   -2.6061   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8624   -0.8996   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0018    0.9399   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1142    1.6384   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6148    1.1829   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1099    0.1201    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8584    2.3453    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3988    3.3744    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5734    2.5233    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4286    1.8051    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6073    4.0179    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7457    3.5989   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7347   -2.1540    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1688   -0.8534   -3.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9614   -0.7441   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1694   -0.4544   -4.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7985   -2.7837    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7541    1.0755    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6676    0.8473   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1323    5.1099    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3460    2.8725   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5803    4.9843   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 29  2  0  0  0  0
-  3 31  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 25  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 26  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 54  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 29  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 55  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 61  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11294864
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-39
-37
-75
-36
-16
-15
-41
-77
-53
-4
-63
-62
-60
-22
-26
-5
-24
-59
-76
-54
-72
-47
-32
-17
-42
-14
-67
-56
-58
-65
-3
-61
-28
-68
-51
-23
-45
-48
-66
-31
-30
-52
-18
-50
-19
-69
-12
-25
-6
-64
-44
-71
-57
-55
-70
-74
-13
-27
-33
-9
-2
-38
-43
-49
-40
-10
-7
-29
-20
-35
-21
-11
-73
-34
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.15
-11 0.26
-12 0.3
-13 0.44
-14 -0.14
-15 0.3
-16 0.3
-2 -0.57
-21 0.69
-22 -0.05
-23 -0.3
-24 0.06
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.06
-29 0.62
-3 -0.57
-30 -0.2
-31 0.62
-32 0.08
-33 0.14
-34 -0.18
-35 -0.11
-36 -0.15
-37 -0.15
-4 0.05
-5 -0.66
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.37
-59 0.15
-6 -0.66
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.49
-8 0.33
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 7 donor
-3 8 9 33 cation
-5 4 10 17 22 23 rings
-5 7 24 28 29 31 rings
-5 8 9 30 32 33 rings
-6 10 14 17 25 26 27 rings
-6 6 15 16 18 19 20 rings
-6 8 33 34 35 36 37 rings
-7 4 5 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AC589000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.3727
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.22
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17131843104815316492
-11578080 2 17823397358543786583
-12107698 1 18343309163080038958
-12128747 34 18335987493717910254
-12156800 1 16373777099816913317
-13560911 43 18187924049233313104
-13583140 156 18266454317493732462
-13911987 19 16200441272729295486
-13965767 371 17247248691549322823
-14739800 52 18410571782382088914
-15336146 87 18409736140723153732
-15419008 145 18335124407545605792
-15484559 13 13746040778302312114
-15513586 35 18199178675919504240
-15961568 22 18341901847719463772
-18393751 57 18130519603835754487
-19309040 13 16629140757805035737
-20511986 3 17676760973421242531
-21315764 268 18338802217061078714
-21716022 299 15545128219917750031
-22956985 138 17038950010387445251
-23559900 14 17913504436706307790
-24771293 8 18130801053732920313
-25019877 29 16628574724180608343
-27425 322 17696756558735229341
-3459 110 18260828172571531572
-3493558 16 18191312786966400664
-392239 28 18333454261064648057
-4144715 1 18336835204319662050
-469060 322 18189058757901860049
-5081480 168 17343804594666094324
-550186 7 18272379684572180990
-57527293 21 17846511330918083431
-57527585 21 17345748573942118145
-5951187 136 17262999156720675581
-6086070 43 18121212078834507222
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-713.95
-13.22
-4.9
-2.22
-14.74
-4.01
--1.42
-5.09
-4.62
--2.65
-0.13
--0.56
-0.01
-1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1606.23
-
-> <PUBCHEM_SHAPE_VOLUME>
-375.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL362814.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL362814.sdf
deleted file mode 100644
index 733b76f02c2462e6db17dcde4307919034b2b674..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL362814.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-11316975
-  -OEChem-10062121593D
-
- 56 61  0     0  0  0  0  0  0999 V2000
-    5.9381   -0.0471    1.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2147   -3.9314   -0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4375   -0.9793    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4695   -1.4940    0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3521   -0.6436    0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1050   -2.7283    0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2530    1.5812    0.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8959    1.6011    0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5268    2.4607    2.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4473   -1.0059   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6077   -1.6263    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0944   -0.9913   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4713   -0.5750   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6739   -1.4913    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9552   -1.8449    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9593   -0.6132   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1950   -1.7923    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0921   -1.6571    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2650   -0.5308   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0608   -0.1361   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0471   -0.8033    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7264   -0.1051   -3.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2214    0.2765    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7705   -2.9245   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8643    0.5323    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3611   -1.4757    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6359    1.0953    2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6858    2.7510    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4889    2.3459    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0613    2.3516   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0942    1.6111   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6775    3.9938    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0854    2.7856   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8688    4.0104   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4003   -2.4811    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6171   -0.7201    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9364   -2.7033    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6965   -2.0652    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4453    0.2374   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3737   -1.5126   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0171   -2.1817    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3026   -0.5221   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8113    0.1883   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4566    0.2415   -4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8175   -3.4281   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5440    0.5812    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6260    2.9137   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3453    1.6807    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4211    3.0296    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1547    1.7669    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1266    2.6568   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0169    3.2392    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2623    0.6730   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5170    4.9137    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2393    2.8476   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8662    4.9458   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 43  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 44  1  0  0  0  0
- 25 27  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 55  1  0  0  0  0
- 34 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11316975
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-28
-60
-41
-21
-61
-58
-19
-29
-43
-54
-37
-53
-34
-11
-59
-40
-35
-32
-17
-1
-42
-22
-20
-44
-52
-7
-31
-39
-47
-57
-56
-38
-5
-24
-6
-23
-30
-18
-12
-36
-14
-33
-55
-2
-51
-13
-8
-49
-45
-3
-4
-50
-16
-27
-46
-26
-15
-10
-48
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.15
-11 0.26
-13 -0.14
-14 -0.05
-15 0.3
-16 0.44
-17 -0.3
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.06
-22 -0.15
-23 0.69
-24 0.62
-25 -0.2
-26 0.62
-27 0.08
-28 0.14
-29 0.3
-3 -0.57
-30 0.3
-31 -0.18
-32 -0.11
-33 -0.15
-34 -0.15
-4 0.05
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-5 -0.66
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.49
-7 -0.66
-8 0.33
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 donor
-3 8 9 28 cation
-5 4 10 12 14 17 rings
-5 6 18 21 24 26 rings
-5 8 9 25 27 28 rings
-6 10 12 13 19 20 22 rings
-6 8 28 31 32 33 34 rings
-7 4 5 10 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00ACAEEF00000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.6675
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.143
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17118377175915449693
-10369192 42 16916516976967851480
-11578080 2 17968918847424034485
-11595378 159 18335989739289499714
-11796584 16 11818986384204850314
-12107183 9 17975403621572167378
-12156800 1 16665376400933914509
-13583140 156 18130493150931594750
-13911987 19 15769786783518814154
-13965767 371 17609223350956395909
-13994607 96 18059844048389225573
-15961568 22 18199196268195225596
-17349148 13 17168431565921819242
-19309040 13 16557364651470555785
-19315092 285 17390189914592017522
-20511986 3 17749378240072690787
-20600515 1 18128271162907858879
-20764821 26 18261121741923570388
-21716022 299 15258022648366484679
-22121540 332 15193354549676683987
-22956985 138 16824176927676084403
-23559900 14 17843134614771323326
-24771293 8 18059868277206883387
-27425 322 17199118712732303705
-3117164 225 18118675527226605762
-3459 110 18260824904270438684
-392239 28 18334577992092419880
-445580 44 18040442100655087885
-469060 322 17895490205758123857
-550186 7 18201729500051643414
-57527585 21 17131549436469359073
-5951187 136 17264689114545494573
-6523845 18 17764903219834744157
-9849439 229 17691973661568999137
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.21
-11.5
-4.34
-2.29
-14.24
-2.5
--1.11
-4.15
-4.31
--4.92
-0.08
-0.36
-0.49
-0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1469.199
-
-> <PUBCHEM_SHAPE_VOLUME>
-344.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL363058.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL363058.sdf
deleted file mode 100644
index c00423b83f303986dc999702166e2437da997ee2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL363058.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-11328863
-  -OEChem-10062121593D
-
- 58 63  0     0  0  0  0  0  0999 V2000
-    5.0847    1.1390    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6454   -3.2775    2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2342    0.2174   -1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6448   -0.3832    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1917   -0.9042    1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1469   -0.9314    0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4439   -2.0376    1.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7530    1.8811   -0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5443    2.0915   -2.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2510   -1.6975   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2833   -0.2518    1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0842   -1.9671   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3337   -2.2098   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9249   -1.3394    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6347   -0.9420    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8044   -2.0792   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1161   -0.6970    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3533   -1.3400    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3653   -2.7497   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9989   -3.0013   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2440   -0.4961    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6839   -3.2596   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8564    0.1486   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1253   -2.3564    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9617    0.6255   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6066   -0.9270    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8260    0.7895   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5033    2.7371   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1633    2.4725    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7717    2.2941    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2565    4.1067   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4511    3.4352    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8628    2.8111   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5380    3.5857    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2731    4.5129    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3340    0.7670    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9869   -0.1850    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5774   -1.9772    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3425   -0.4170    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1363   -2.9835    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3733   -2.0225   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3566   -0.0942    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3908   -2.9648   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7946   -3.4356   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4739   -3.8705   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2077   -2.5604    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9167    0.0300   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0000    2.5272   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9750    1.5646    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0576    4.8074   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5373    4.4656    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3838    3.1601    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6602    3.3902    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6822    2.1799   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0044    2.6818    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8708    3.8504   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5414    3.9573    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0875    5.5504    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 23  2  0  0  0  0
-  4 26  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 31  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 49  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11328863
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-37
-27
-19
-9
-28
-39
-22
-24
-30
-26
-36
-33
-16
-8
-25
-35
-18
-13
-2
-38
-23
-31
-15
-17
-11
-34
-5
-10
-32
-29
-14
-21
-6
-3
-4
-12
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.43
-10 -0.15
-11 0.26
-13 -0.14
-14 -0.05
-15 0.3
-16 0.44
-17 -0.3
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.06
-22 -0.15
-23 0.78
-24 0.62
-25 -0.2
-26 0.62
-27 0.08
-28 0.14
-29 0.28
-3 -0.57
-30 -0.18
-31 -0.11
-34 -0.15
-35 -0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-49 0.15
-5 0.05
-50 0.15
-57 0.15
-58 0.15
-6 -0.66
-7 -0.49
-8 0.33
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-3 29 32 33 hydrophobe
-3 8 9 28 cation
-5 5 10 12 14 17 rings
-5 7 18 21 24 26 rings
-5 8 9 25 27 28 rings
-6 10 12 13 19 20 22 rings
-6 8 28 30 31 34 35 rings
-7 5 6 10 11 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00ACDD5F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.7454
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.217
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 17982759396773382935
-12107698 1 18261107491827931618
-13583140 156 18189045422176365126
-13911987 19 17774726466812366850
-14251764 38 18340201874104574940
-15082195 135 18056458587689382613
-15320291 9 18267857294917096684
-15961568 22 18335143149764571892
-17809404 112 11603112741988626092
-19315092 285 15649012144156796954
-20600515 1 17968108564001593999
-22907989 373 18270384070972398577
-22956985 138 16526676543410609643
-23398203 216 18126300652649345505
-23559900 14 18122904223035264762
-25019877 29 17056980759399223215
-3493558 16 17823428273618389996
-4144715 1 18260834744415248906
-469060 322 17605577452815569569
-550186 7 18335145314528718482
-57527585 21 18200015275508880917
-6086070 43 18049155571428761574
-7399639 24 18341622511747587231
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-671.9
-11.02
-5.61
-2.06
-9.17
-4.61
--0.49
-5.52
-1.62
--0.99
--0.78
--0.51
--0.65
-2.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1509.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-355.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL363130.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL363130.sdf
deleted file mode 100644
index b4cefe1c1210b2977c3c148e90cdc864ea69481d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL363130.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-5330804
-  -OEChem-10062121593D
-
- 39 41  0     0  0  0  0  0  0999 V2000
-    5.4671    1.1192    0.1354 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8102    1.8141   -0.9718 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7002   -0.5187   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3256    2.0912    1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6495    0.2710    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5617   -1.1564   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6434   -2.3573    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2445   -0.8653   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5788   -3.1233    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2975    1.9248   -1.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9759   -3.0663   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7880   -1.5333    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0511    0.0980    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2458    1.2984   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7020   -2.0813    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9879   -1.9995   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7197   -0.2514    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1193   -1.1839   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8512    0.5643    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9878    2.3489    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5297   -0.1514   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7400   -2.5157   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3677    3.6034    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2794    2.2123    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1767    3.4579   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8978   -3.3415    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0540   -2.9953   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8119    0.1353    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0414   -1.5648   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7752    1.5592    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7690    4.5675    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6029    3.1682    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0639    1.8699    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1966    1.4975    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5041    4.2382   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0477    2.9210   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9512    1.6755   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8272   -2.5173   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1054   -4.0720    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1  5  2  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 21  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 26  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 22  2  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 32  1  0  0  0  0
- 24 33  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330804
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-147
-148
-161
-56
-151
-67
-41
-160
-139
-121
-76
-154
-23
-48
-143
-34
-116
-152
-20
-63
-125
-114
-29
-43
-21
-25
-108
-85
-103
-132
-142
-158
-75
-136
-38
-126
-87
-64
-12
-52
-106
-66
-57
-84
-58
-100
-10
-73
-86
-141
-3
-156
-107
-70
-129
-46
-42
-149
-35
-155
-99
-59
-61
-19
-14
-47
-90
-82
-131
-62
-94
-162
-2
-113
-39
-95
-16
-78
-97
-79
-102
-117
-127
-83
-36
-50
-53
-13
-32
-165
-40
-111
-31
-60
-93
-55
-153
-15
-134
-163
-6
-27
-17
-144
-28
-145
-37
-24
-164
-159
-124
-101
-137
-112
-120
-65
-54
-45
-5
-128
-88
-4
-135
-167
-33
-51
-98
-110
-68
-80
-9
-119
-166
-104
-89
-150
-22
-138
-7
-130
-74
-81
-72
-49
-18
-133
-118
-71
-140
-8
-109
-146
-96
-44
-157
-122
-77
-91
-123
-92
-105
-30
-11
-115
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 1.45
-10 -0.98
-11 -0.88
-12 0.1
-13 -0.01
-14 -0.05
-15 0.6
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.18
-21 0.66
-22 0.27
-23 -0.15
-24 0.18
-25 -0.11
-26 0.4
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-35 0.15
-36 0.42
-37 0.42
-38 0.4
-39 0.4
-4 -0.65
-5 -0.65
-6 0.56
-7 -0.58
-8 -0.71
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-4 7 8 9 15 cation
-5 2 14 20 23 25 rings
-5 6 8 9 15 22 rings
-6 12 13 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0051577400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.6001
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.764
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10087517 78 18337102492734069844
-10411042 1 18050286174646754579
-10493431 412 18339083679627868529
-10498660 4 18262228916056994445
-10615611 76 17531826756414523476
-10670039 82 18262527000205158076
-10871710 139 18411131438338128567
-11014199 57 18049163563998363499
-11135609 187 18191570979532970957
-11595378 159 17822275891011661728
-12107183 9 18046614626132652970
-12173636 292 18410288095281371599
-12390115 104 18271255936570086097
-12596602 18 16950561133728139352
-12788726 201 18261663891529374723
-12978246 48 18334017164011644100
-13402501 40 18342173371119786704
-138480 1 16609131609369442983
-14251764 75 17983021038055948913
-14363568 33 17253729676633999481
-14739800 52 18265876086726771178
-14765038 42 18129678395588253393
-14790565 3 17981331080094005417
-15196674 1 18339642243791692770
-15604295 49 18125720339551777544
-21033650 10 18190767348027551726
-21279426 13 18272094851727226774
-21734292 116 18338796715060610793
-23227448 37 18411699859599791605
-283562 15 18336259133183382411
-469060 322 16877660167190675135
-508706 21 18269822246311393968
-5104073 3 18334290959813371626
-5283173 99 18412825789982777586
-5895379 119 18261970617114184244
-6700243 42 17550992429455812094
-7064713 232 18334295349238292836
-7288768 16 18041282071719737651
-7808743 9 18410009914216899073
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-474.69
-13.45
-4.36
-0.87
-13.48
-0.01
--0.02
-8.39
-1.03
--4.62
--0.26
-0.31
-0.48
-0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1006.69
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL363607.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL363607.sdf
deleted file mode 100644
index 52cee52e7a4098e9cf062c12d6377fb2ebde9ef9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL363607.sdf
+++ /dev/null
@@ -1,595 +0,0 @@
-44398371
-  -OEChem-10062121593D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    5.6884   -1.1759    0.1450 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0172   -0.8380   -1.9817 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2369   -0.8862    2.2127 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4461    1.0923    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2675   -2.4823   -0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8341   -0.5131   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2682    1.5656   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0027    2.5313   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9744    1.1830   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1429    3.4559   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9405   -1.2709    1.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1306   -0.8296    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1347    1.6363   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3464    2.9335   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3069    0.6367    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3440    2.3555   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3202   -0.0938    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4815   -1.5111   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3139   -2.8939   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4318    2.1483   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9302    0.2592    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5247    1.2834   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0230   -0.6057    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6122   -1.5307    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7956   -3.5950    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
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-   -3.4447   -2.9135    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6203   -3.6265   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3260    3.4958   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6054    3.2192   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9484   -0.1956    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5260    1.7044   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8412   -1.6743    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6731   -4.6724    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2215    3.3939   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1951    3.5435    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4147    4.7578   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8196   -3.4590    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1857   -3.5324   -2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6140   -3.2214   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5165   -4.6939   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7029   -2.1537    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7725   -0.8070    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 15  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
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-  8 16  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 16  2  0  0  0  0
- 10 14  2  0  0  0  0
- 10 16  1  0  0  0  0
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- 11 43  1  0  0  0  0
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- 13 21  1  0  0  0  0
- 14 26  1  0  0  0  0
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- 17 23  1  0  0  0  0
- 18 19  2  0  0  0  0
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- 19 28  1  0  0  0  0
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- 20 30  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 31  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 34  1  0  0  0  0
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- 26 36  1  0  0  0  0
- 26 37  1  0  0  0  0
- 27 38  1  0  0  0  0
- 28 39  1  0  0  0  0
- 28 40  1  0  0  0  0
- 28 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44398371
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-221
-30
-34
-159
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-72
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-20
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-3
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-77
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-21
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-26
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-180
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-29
-10
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-279
-317
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-185
-38
-97
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-18
-320
-206
-8
-161
-218
-237
-188
-309
-256
-174
-173
-121
-230
-131
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 1.45
-10 -0.57
-11 -0.98
-12 0.09
-13 0.1
-14 0.01
-15 0.49
-16 0.6
-17 -0.01
-18 0.19
-19 -0.14
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.19
-25 -0.15
-26 0.18
-27 -0.15
-28 0.14
-29 0.4
-3 -0.19
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-38 0.15
-4 -0.57
-42 0.42
-43 0.42
-5 -0.65
-6 -0.65
-7 0.56
-8 -0.58
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-4 8 9 10 16 cation
-5 7 9 10 14 16 rings
-6 12 18 19 24 25 27 rings
-6 13 17 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A5772300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.9936
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.689
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 125 15332317658731436582
-10483366 6 18199726156181103615
-10928967 22 18053112997123182502
-11014199 57 18053375784708224798
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-12174731 88 17826774964118679282
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-23559900 14 18409441488655799408
-3383291 50 18411409597579221435
-3737641 26 18194689387259937060
-4073 2 18409446965187014160
-44062 13 18410012113609510528
-445580 160 18342185415088994534
-44880168 125 17560538269112019158
-484985 159 18335132116357786735
-508706 21 18343585110006747766
-5104073 3 18411980244082792144
-5309563 4 17689158232859163443
-5364581 5 18127668604803152904
-559249 180 18191017915807865240
-56633871 153 18269002058245891899
-6138700 20 18411133624682061141
-6431902 208 18336542837141864410
-70251023 43 17618491530189941079
-7097593 13 17622458555262809901
-7970288 3 18120376724437591075
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.02
-12.7
-4.98
-1.26
-21.39
-0.42
-0.11
--5.79
-2.83
--5.27
--0.87
--0.97
--1.23
--0.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1127.078
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL363648.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL363648.sdf
deleted file mode 100644
index 360dcfa1b90b043011245363627d18b7ac545845..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL363648.sdf
+++ /dev/null
@@ -1,315 +0,0 @@
-9952773
-  -OEChem-10062121593D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -2.4163   -2.8263   -0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3744    0.3002    1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7695   -1.0598    1.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7097   -0.3517   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1996   -0.1719   -2.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8150   -0.3885    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9901   -1.1770   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7146    1.0430    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9030   -0.8347   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6529   -2.3496    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5063   -3.3878    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4427    1.8289   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8878    1.6474    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3443    3.2192   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3962   -0.7587   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1539   -0.5803   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4036   -0.4263   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7892    3.0377    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5176    3.8236    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7561   -3.6958    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1231    4.0603   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0772   -0.2559   -3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1238   -0.0029    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5790   -0.0611    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1533    0.7504    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3463   -0.9262   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5317    0.6955    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7246   -0.9813   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3172   -0.1703    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9449   -4.3153    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8237   -3.0432    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0875    1.3612   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3128    1.0490    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5863   -0.9989    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1549   -0.6284   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1447    3.5082    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4305    4.9057    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3621   -2.7952    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3719   -4.4446    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4884   -4.0861   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0835    3.5929   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3450    5.0440   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5561    4.2010   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2188   -0.0475   -4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4131   -0.3423   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5568    1.4337    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9205   -1.5963   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9935    1.3274    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3359   -1.6607   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3903   -0.2142    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 32  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 35  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9952773
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-23
-6
-14
-12
-9
-21
-16
-7
-18
-22
-20
-24
-10
-8
-11
-19
-4
-3
-13
-17
-15
-1
-25
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 0.2
-11 0.18
-12 -0.15
-13 -0.15
-14 -0.14
-15 -0.15
-16 -0.15
-17 0.43
-18 -0.15
-19 -0.15
-2 -0.57
-21 0.14
-22 0.16
-23 0.54
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.55
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 0.17
-7 -0.01
-8 0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 20 hydrophobe
-1 3 acceptor
-1 4 donor
-5 1 3 6 7 10 rings
-6 24 25 26 27 28 29 rings
-6 5 9 15 16 17 22 rings
-6 8 12 13 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0097DE0500000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.2171
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18340498793942165262
-10554248 39 14692571032042501912
-10930396 42 18198325429084153787
-11607047 74 17111843770824484873
-12035758 1 18270141075546619089
-12128747 34 18198348342977511030
-12422481 6 17702961334139985674
-12596602 18 18186799227621185304
-12633046 712 18191000362766825634
-12788726 201 18116737276873055503
-12892183 10 18413390925943242286
-12930653 34 18411985719474958286
-12988421 55 16487257677439325870
-13009979 54 17677911191090257667
-13103583 49 15648201584854487052
-13383668 251 16558763290817741470
-133893 2 17335063846819575087
-13583140 156 18130785642546710590
-14068700 675 17896320388434336107
-14856354 85 18198065974879730934
-14950920 106 18261664965777067824
-15188451 53 18114460175117152138
-15324884 4 17199712608214918487
-15513586 35 17055818606374470008
-16067689 68 17823960274728645322
-17492 54 17201046242399057501
-17780758 139 18261107500075163010
-17844677 252 18410858789608868984
-17980427 26 17544177291524937301
-18393751 57 17131281275854401135
-19315092 285 17678457691075984846
-20600515 1 17985008109212659227
-21033648 29 17973455299583806333
-21304303 282 18189605057099862461
-21315759 148 18410857668670299698
-2132832 1 17968384566677753973
-21639891 77 18334575798287174329
-22182313 1 17489043556355085772
-22956985 138 17401766822992600603
-23522609 53 17241632554238753476
-244849 19 17772771397683436606
-2838139 119 17630596826456649732
-3380486 145 17560804359800120157
-376196 1 17554043239030720077
-3886686 26 18046914770688925931
-4366758 6 17969775277642619645
-4409770 3 18408037399906601769
-4938544 92 18261390014586914348
-497634 4 17967529095244859990
-57527293 21 17772762803633328375
-6009941 240 18339078178043476130
-7399639 24 17489046893545064575
-9981440 41 17987232231845210087
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-579.84
-14.77
-4.35
-2.32
-30.28
-2.32
--1.88
--4.26
-7.73
--11.84
-1.45
--0.09
--0.11
-2.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1259.963
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL364623.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL364623.sdf
deleted file mode 100644
index dcb24c229d13053bd4fce258be3221e7d2b62b6a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL364623.sdf
+++ /dev/null
@@ -1,388 +0,0 @@
-11153014
-  -OEChem-10062121593D
-
- 41 43  0     0  0  0  0  0  0999 V2000
-   -4.1269   -0.7562   -2.6522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.3986    1.8983   -0.1485 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5492    2.0202   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9558   -0.2451    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9598    1.1980    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1164   -0.8756    0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3172   -0.4893    0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5189   -0.9279    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3533   -0.3120    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0956   -0.1448    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0038   -0.5433   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4884   -0.2090    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6846    0.6104    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1714    0.4595    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1301    0.8839   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4294    0.1045    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6716    0.7642    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3966   -0.6075   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1388   -0.4402   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3425    1.1641   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4980    0.4102   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0614   -0.5703    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3105   -1.4981    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8162    1.0825   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2928   -2.9765    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5194   -1.1534    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0825   -0.0802    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7051   -0.6864    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9177    1.0724    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1495    0.1210    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1039    2.1999   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9193   -0.7869   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2233   -0.4900   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3631    2.2382   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5104   -1.5447    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6359    0.3569   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8493    1.5897   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9869    1.8165    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8296   -3.2396    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2691   -3.3556    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7771   -3.4713   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 19  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11153014
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-123
-68
-106
-80
-94
-110
-121
-31
-122
-22
-35
-109
-117
-46
-114
-93
-112
-101
-34
-111
-38
-14
-116
-81
-59
-91
-108
-44
-118
-95
-89
-87
-42
-98
-25
-77
-90
-84
-13
-41
-115
-99
-119
-26
-43
-62
-107
-83
-76
-88
-37
-30
-32
-21
-17
-67
-73
-78
-16
-40
-125
-45
-103
-113
-79
-5
-56
-39
-71
-15
-54
-9
-55
-75
-70
-10
-53
-82
-7
-48
-8
-28
-52
-100
-64
-74
-60
-49
-12
-27
-92
-72
-3
-29
-61
-11
-96
-47
-1
-86
-18
-24
-50
-6
-105
-120
-19
-23
-51
-58
-124
-36
-104
-20
-66
-57
-65
-33
-69
-63
-85
-102
-97
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.14
-11 0.18
-12 -0.15
-13 -0.05
-14 0.41
-15 0.71
-16 0.14
-17 0.46
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.15
-21 0.17
-22 0.08
-23 0.48
-24 0.14
-25 0.14
-26 0.37
-27 0.15
-3 -0.57
-31 0.4
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.55
-5 -0.58
-6 -0.62
-7 -0.57
-8 -0.62
-9 0.12
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 5 donor
-3 5 6 14 cation
-3 5 7 17 cation
-3 6 8 23 cation
-5 2 7 13 17 22 rings
-6 6 8 14 20 21 23 rings
-6 9 10 11 12 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-00AA2E7600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.8585
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-46.232
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13542457674761679450
-10299344 5 17917994983858687950
-10319926 262 15697991955664445107
-11315181 36 17561365110872788601
-12166972 35 18201720677972877456
-12236239 1 18060701715077908553
-12516196 113 18201998837434860048
-12596602 18 16487251097475399810
-12760667 363 18410575076632528033
-13073987 5 18337954494139577384
-13533116 47 18341892970654923066
-13668630 136 17822013112032956107
-13685833 64 18333733515569646936
-14118638 360 18334295332443252620
-14123256 10 18334857234086887884
-14251764 18 18060421322084764400
-14251764 46 17530682126476743701
-14840074 17 18342452638747175063
-14849402 71 17417527055082472240
-14856354 85 16845573149622499789
-15183329 4 18342173375631083710
-15419008 47 17022896874059377797
-15483637 11 18045506567272525138
-15510794 2 17458346346679430979
-15716309 27 18201720643385492601
-17492 89 18123470471971526826
-17780758 139 17131832088788516381
-17857418 61 18201716253929111198
-19377110 9 17917996044573295786
-19489759 90 14851603284832712685
-21150785 3 16225768523417442052
-21236236 1 18336828598364470385
-21267235 1 18339648842006132606
-21623969 137 18333457533977934090
-220451 1 17989486325187262102
-22061861 79 17967248680650473726
-2297311 6 16081088191324488893
-2303208 19 17458070360744667035
-23035841 295 17918273168895620807
-23081809 10 18201721742960482584
-23516275 137 17487925382984749862
-23522609 53 17987262043003059944
-23559900 14 17458345290402507177
-23569914 152 17179927789093239599
-249057 3 15502377855278791967
-314194 84 18411980260950683650
-34797466 226 16732990842238993620
-4325135 7 18130788966502991564
-44880568 143 16515684412171270972
-5104073 3 18339077065520625816
-58260988 114 18193563492450603555
-59755656 215 17167859746997913355
-6691757 9 16558756733288623511
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-489.43
-22.45
-1.76
-1.45
-11.65
-0.58
-0.12
-4.75
-0.22
-3.04
-0
--3.61
-0.29
--1.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1034.536
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL365318.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL365318.sdf
deleted file mode 100644
index 59dc2bd2cdcb9f5a5787a7595e2e73e4141f7c12..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL365318.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-10478569
-  -OEChem-10062121593D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -1.9910    3.4946    1.2799 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0372    1.9067   -0.5748 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1642   -0.6299   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8505   -0.3468   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3083   -2.9284   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7023   -1.6820    1.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7344    1.0598    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9479   -2.6203    1.9106 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8749   -1.0519    1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6973    0.2265    0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8101    0.3183   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5595   -1.9082   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2613    0.2314    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2188    1.5921   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2266   -0.4588    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4016   -0.6100    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0282   -1.7853    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5143    1.6247   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1471    2.5936    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1572   -0.1361    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7550   -0.3338   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2877   -2.2530    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0666    1.2713    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8176    0.2524   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4531   -0.1935   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6862    2.5055    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1529    0.4621   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0213    2.7153    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7546    1.6935   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2330   -0.3546   -2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9144   -0.6056   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3462   -4.0496   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2231    2.0177   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5885   -2.6820    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5591    1.3966   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3049    2.6208   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8853    0.9050   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2047    2.3916    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9792    2.5694    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9463    3.6134    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2119    1.9135    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9561   -2.9724    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3328   -0.6885   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4898    3.6740    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3004   -1.4107   -2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7656    0.1915   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2492    0.0292   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8640   -2.1877   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3392   -4.4511   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9628   -4.8247   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7947   -3.7756    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 20  2  0  0  0  0
-  9 22  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 21  2  0  0  0  0
- 11 25  2  0  0  0  0
- 12 31  1  0  0  0  0
- 12 48  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 27  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 31  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 44  1  0  0  0  0
- 30 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 32 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10478569
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-70
-40
-64
-8
-57
-42
-80
-1
-62
-54
-43
-49
-21
-20
-44
-63
-74
-72
-71
-11
-27
-51
-35
-14
-3
-56
-10
-66
-32
-34
-26
-6
-31
-55
-78
-37
-52
-12
-50
-58
-28
-73
-5
-59
-13
-79
-41
-29
-9
-23
-69
-46
-19
-83
-36
-38
-76
-7
-22
-68
-53
-39
-61
-45
-48
-15
-16
-18
-4
-77
-33
-60
-30
-17
-67
-81
-82
-24
-75
-25
-65
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.19
-10 -0.34
-11 -0.34
-12 -0.39
-13 -0.18
-14 0.18
-15 -0.24
-17 -0.3
-2 -0.19
-20 0.58
-21 0.48
-22 0.6
-23 0.1
-24 -0.15
-25 0.3
-26 0.19
-27 0.09
-28 -0.15
-29 0.19
-3 -0.28
-30 0.18
-31 0.54
-32 0.28
-34 0.15
-4 -0.57
-41 0.4
-42 0.06
-43 0.15
-44 0.15
-48 0.37
-5 -0.32
-6 0.51
-7 -0.55
-8 -0.65
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 12 donor
-1 4 acceptor
-1 7 donor
-3 14 18 19 hydrophobe
-3 7 9 20 cation
-3 8 9 22 cation
-5 3 10 11 21 25 rings
-5 6 13 15 16 17 rings
-6 23 24 26 27 28 29 rings
-6 6 8 9 15 20 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-009FE3E900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.5357
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.981
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 17240482486430025106
-11315621 246 18342174466726395967
-13583140 156 15430045365389524193
-13631057 29 18337382834003133107
-13690498 29 18337098082335712767
-13782708 43 16630802214442409366
-14767858 380 18261109664643351305
-14931854 50 18335698304336416413
-15183329 4 18129666292617663534
-15461852 350 18342177787469585110
-17909252 39 18200871893597835131
-18681886 176 18059847372799524752
-20775438 99 17407095026054524991
-22393880 68 18411129243087730505
-23559900 14 18130213913585476873
-23569914 2 13265202812757892622
-23569917 315 18041564642162036282
-24771293 8 18408321108383325236
-2838139 119 16660359281756828478
-34797466 226 17346309385223066976
-350125 39 17896344530455693192
-465052 167 13110954311262080092
-474 4 17895198753319144857
-484989 97 17970075645742504979
-504843 32 16732997447841218978
-6009941 240 15625955192412900235
-6058803 2 17830723267297015187
-6608658 132 18261956249794925172
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-591.52
-16.67
-3.54
-1.87
-8.33
-1
-0.43
-2.53
-12.2
--6.22
--0.68
-1.12
-0.83
--1.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1292.326
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL365598.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL365598.sdf
deleted file mode 100644
index 42c0843f3b42c54c74891d67064c9475d82847b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL365598.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-44403669
-  -OEChem-10062121593D
-
- 64 67  0     1  0  0  0  0  0999 V2000
-   -2.2904    1.7119   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1338   -0.6051    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7312    2.1139   -2.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8090   -6.4232   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3963    2.4030    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3966    2.3643   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7291   -2.0085    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1638   -1.0077    2.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4297    2.0941    1.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0190   -0.5703    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4178    0.7916    0.5062 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6829    1.7622   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1265    3.2265   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9494    0.8725    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5488    3.4400   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6292    3.2117    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8960   -1.1526    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4304    1.9052   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6098   -2.5422    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0266    1.8290   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2998   -3.0214    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6505   -3.3672   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9776    1.3775   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2881    2.2094    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6113    1.6871    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2965    1.3066   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6070    2.1383    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0305   -4.3255   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3813   -4.6712   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0713   -5.1503   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9863    1.6133    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9573    0.6052    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7015   -0.7593    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1258    1.0363   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6143   -1.6927   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0385    0.1031   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7827   -1.2613   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4909   -1.2443    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0750    0.9837    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8301    1.3998   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4528    3.8283   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9979    3.6182    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3496    0.7383   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3513    0.0358    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6449    4.4740   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7361    2.8033   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7288    4.1203    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5944    3.0894   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8012    2.3701    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5342   -1.0425   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4761   -2.3914    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6875   -3.0446   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7483    1.0771   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4720    2.5747    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0592    0.9629   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8323    2.4364    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0054   -4.6861   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1966   -5.3119   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8528   -6.5862   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4312   -2.7595   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9530    0.4243   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4939   -1.9879   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2481    2.4672   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9189   -2.3335    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 18  2  0  0  0  0
-  4 30  1  0  0  0  0
-  4 59  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 34  1  0  0  0  0
-  6 63  1  0  0  0  0
-  7 38  1  0  0  0  0
-  7 64  1  0  0  0  0
-  8 38  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 28  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 29  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 54  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 57  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 58  1  0  0  0  0
- 31 32  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 38  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 37  2  0  0  0  0
- 35 60  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 61  1  0  0  0  0
- 37 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44403669
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-38
-39
-40
-9
-29
-53
-41
-49
-20
-8
-43
-54
-60
-16
-34
-57
-31
-24
-62
-47
-23
-35
-50
-22
-25
-48
-59
-51
-6
-52
-27
-32
-26
-11
-55
-10
-44
-33
-18
-37
-5
-12
-28
-56
-19
-45
-17
-61
-15
-36
-21
-42
-14
-46
-4
-58
-13
-2
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.43
-10 -0.73
-11 0.3
-12 0.28
-14 0.27
-16 0.27
-17 0.54
-18 0.63
-19 0.09
-2 -0.57
-20 0.09
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.08
-31 0.4
-32 0.09
-33 0.09
-34 0.08
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.63
-4 -0.53
-49 0.36
-5 -0.57
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.45
-6 -0.53
-60 0.15
-61 0.15
-62 0.15
-63 0.45
-64 0.5
-7 -0.65
-8 -0.57
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 cation
-1 9 donor
-3 7 8 38 anion
-6 19 21 22 28 29 30 rings
-6 20 23 24 25 26 27 rings
-6 32 33 34 35 36 37 rings
-7 9 11 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-35
-
-> <PUBCHEM_CONFORMER_ID>
-02A58BD500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.2778
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.181
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18119805803146070766
-10462674 125 15331766854639553694
-10462674 296 17907015428063416150
-10864689 126 18267023852238400414
-10940486 97 18261681466493527453
-11014199 57 17831863821316558978
-11524674 6 18343299228472303277
-12522641 33 18337951165967353669
-12677640 9 18342177825981950563
-13008946 267 17765444145719046993
-14028597 1 17630335139032517697
-14040221 299 18269835316456259534
-14068700 686 17765988781314440832
-14114211 80 18270123392539013683
-14444916 359 18339936900650931689
-14840074 17 17968096391541595977
-15001296 14 18123181574774221650
-15230672 131 18336546015370489618
-15274700 242 16805871932179898592
-15297060 5 18200880586954514387
-15361156 5 17968951906214793596
-15400415 2 18338796693638937589
-15439362 3 17976819784555140365
-15927050 60 18411696557023681215
-15968369 26 17179661681313639780
-19301679 30 18048606116204601083
-21133410 171 17330217091389121266
-21133410 52 15823810518629830020
-21781055 127 18122935065480487805
-23516275 137 17974591116226965434
-23559900 14 18411695504393138672
-4017518 198 18411421666089326495
-4073 2 18340763853712574264
-4435113 14 18059027158916740670
-45266715 3 18198335166212604013
-5265222 85 18408326561999741549
-6371380 46 18343015558604325953
-653340 110 18195797694574443098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-725.11
-16.91
-6.73
-1.31
-11.62
-11.95
--0.01
--9.48
-0.24
--10.47
-1.65
-0.38
--0.47
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1577.878
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL365847.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL365847.sdf
deleted file mode 100644
index 7871f0aa4406d78094b237c65e37f1fbea4ce453..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL365847.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-5330279
-  -OEChem-10062121593D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-   -3.9980    2.3958    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7760    0.8701    1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4123    0.7144    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8079   -1.0610    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5890    0.0890    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0179    1.5693   -0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4889   -3.3558   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7828   -2.7840    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3046    1.6262    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3155    2.5540    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3146    2.5883   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3511    3.6549    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5814    3.8410   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1107   -0.6754    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7143    1.1965    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1594   -1.5870   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8268    0.1861    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5703   -1.1382   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7679   -2.9243   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6134   -2.2291   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7604   -0.5184   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5600    1.5556    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2160    0.6884    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5706   -2.3826   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0490    0.1125   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8920    2.1131    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3875   -0.6287    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9907   -2.0614    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8909    0.9683   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3232   -1.8863    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2546   -0.0867   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1260   -2.6021    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0574   -0.8024   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3358    1.1169    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2871    2.9982    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9795    2.0412    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8037    2.1423   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3105    2.8653   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6820    3.3316    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5101    4.5799    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3680    3.9812   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1950    4.7293   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4879   -3.7368   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8104   -1.5982   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6860   -0.3757   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3609    1.9348   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7662    1.9215    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5555   -2.8851    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4846   -2.8272   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6334   -1.8345   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8992   -0.2757   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2090   -0.1719    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0177    1.8895    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8862    3.2040    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8876    1.9558    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8907   -3.7850    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2335    0.7271   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1479    2.0293   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7939    0.3574   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1911   -2.3196    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2754    0.8787   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0882   -3.5795    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2169   -0.3671   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 18  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 48  1  0  0  0  0
- 20 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 29  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 33  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330279
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-16
-4
-12
-7
-10
-2
-14
-5
-18
-13
-9
-11
-17
-15
-19
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-14 0.43
-15 0.62
-16 0.03
-17 0.03
-18 -0.17
-19 0.16
-2 -0.57
-20 0.14
-21 0.37
-22 0.37
-23 0.49
-24 0.72
-25 0.27
-26 0.27
-27 0.1
-28 0.1
-29 0.06
-3 -0.48
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.62
-43 0.15
-5 -0.84
-55 0.36
-56 0.4
-6 -0.9
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-8 -0.6
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 8 donor
-4 4 7 8 24 cation
-5 9 10 11 12 13 rings
-6 27 28 30 31 32 33 rings
-6 3 14 15 16 17 18 rings
-6 4 7 14 16 19 24 rings
-6 5 6 21 22 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-33
-
-> <PUBCHEM_CONFORMER_ID>
-0051556700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.6873
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.928
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113057125223032786
-10006869 2 18338787919252347358
-100830 39 18410011023531894516
-10290309 65 18262512581377978783
-10411042 1 17834395997223594151
-10454371 7 18272096006777796308
-10670039 82 18337964398581945726
-1100329 8 18411141364076036707
-11049842 53 17758957417392838913
-12838862 33 18337093623104448813
-13402501 40 18343300396893545384
-14117953 113 18335422361388691164
-14394314 77 18410578370841185265
-14765038 42 18129679507857766777
-14790565 3 17476645278884633673
-14840074 17 18060129925855069277
-15001296 14 18189051061958690888
-15274700 259 17751614617297724933
-15276724 80 18339640031983859773
-15320467 1 18410574007265247200
-15419008 145 18261377912265561480
-1577012 14 18335415764081780658
-15927050 60 17838054071896371885
-15961568 22 18410858754885029966
-16992787 43 18338513046231376885
-17899979 19 18333732416390991405
-18336668 15 18114184176555475637
-18608769 82 18412544340259185194
-19611394 137 17971203752835796235
-20511986 3 18113888356061253511
-20642791 178 18189068606915536413
-21033648 29 18059281180778603194
-21304303 64 18408888425985319745
-21814621 53 15937529244199530251
-23559900 14 18270674398004034833
-24771293 8 18272375244345713953
-3178227 256 18337406968072800627
-335352 9 18411976963133348741
-350125 39 18410572881941020010
-3918712 181 18336546131846653876
-4073 2 18041565845047946242
-4197921 191 18333453137049351860
-44249763 50 17559660923879833634
-46194498 28 17773323335889590430
-5047190 69 18341887546317132104
-57527585 21 17272556236337983597
-59567204 34 18411419539921830028
-6009941 240 17458064872203646147
-6036956 94 18334584563524953509
-9961470 85 18123746728167723928
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-637.5
-19.41
-4.32
-0.88
-22.77
-1.16
-0
-4.59
--0.86
--1.36
-0.32
--0.37
-0.4
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1383.138
-
-> <PUBCHEM_SHAPE_VOLUME>
-344
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL370100.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL370100.sdf
deleted file mode 100644
index 01afa85ca003c1c50d53431fe1abed4e1735f743..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL370100.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-73110
-  -OEChem-10062121593D
-
- 60 66  0     1  0  0  0  0  0999 V2000
-    0.8729    4.6415    0.1665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4960   -2.6954    0.1292 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.8677    1.0813   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5325    1.6327    2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3754    0.6082   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9214    0.0158    2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0109    1.3916   -3.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5672    0.6065   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0115   -3.7383   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1527    1.5714    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7857   -1.0493    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1567   -1.6973   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3603    1.6576    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.9374    0.9378    1.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4666    0.9043    1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.9662    0.4152   -0.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0126    0.5288    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2877    1.1873   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4369    0.6998    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0368    2.6399    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5407   -0.7890    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3921    2.1688    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5330   -1.8248   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3791   -0.3236   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9109   -1.6313   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6812    0.6403   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5660   -2.9317   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7315    4.0090    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7804   -2.4360    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4157    3.1470    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8305   -0.3595   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0553   -2.5244   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7780    4.9319    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1001    4.5096    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7363   -4.3370   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8854   -3.3007    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0814   -0.4200    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3725   -5.1899   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6624   -4.6777    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7119    2.6579    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6007   -0.0475    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8901    1.8867    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7379   -0.5947   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5637    2.2502   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7596    0.7157   -2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3701   -0.4043   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5699   -0.4983   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8398    2.5525    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4604    2.8554   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6012   -0.8778    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1107   -2.0387   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5739    6.0004    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9009    5.2443    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7287   -4.7744   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1425   -0.2706    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8306   -1.4112    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0035   -0.3559    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2716    1.0238   -4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2200   -6.2657   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5012   -5.3702    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 31  2  0  0  0  0
-  9 32  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 21  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 47  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 26  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 35  1  0  0  0  0
- 28 33  2  0  0  0  0
- 29 36  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 49  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 52  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 38  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 39  2  0  0  0  0
- 37 55  1  0  0  0  0
- 37 56  1  0  0  0  0
- 37 57  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-73110
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.04
-11 -0.05
-12 -0.49
-13 0.54
-14 0.28
-15 0.28
-16 0.28
-17 -0.05
-18 0.28
-19 -0.01
-2 -0.18
-20 -0.15
-21 -0.05
-23 -0.01
-24 0.09
-25 0.09
-26 0.28
-28 0.18
-29 -0.15
-3 -0.56
-30 -0.15
-31 0.54
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.18
-37 0.28
-38 -0.15
-39 -0.15
-4 -0.68
-47 0.27
-48 0.4
-49 0.15
-5 -0.56
-50 0.4
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-58 0.4
-59 0.15
-6 -0.68
-60 0.15
-7 -0.68
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 10 cation
-1 11 cation
-1 11 donor
-1 12 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-5 10 17 19 20 22 rings
-5 11 21 23 27 29 rings
-5 12 24 25 31 32 rings
-6 17 19 21 23 24 25 rings
-6 20 22 28 30 33 34 rings
-6 27 29 35 36 38 39 rings
-6 3 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00011D9600000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-197.4621
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.059
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18123503594605846457
-1100329 8 18050285070269862715
-11582403 64 16912797230483975032
-12422481 6 17682944511104757698
-12788726 201 18191605218405021412
-13140716 1 18049716626947508667
-13617811 41 18408324402179597293
-13911987 19 18262799695909805221
-14394314 77 18339363066638621776
-144659 178 18337111267230683236
-14725015 67 18341609368867352401
-14790565 3 18265902534829852697
-14955137 171 18119814857390662035
-15320467 1 18411134736118650706
-15439362 3 17616807735121348380
-15927050 60 18125156026662927407
-16112460 7 17910133617828485953
-19591789 44 18122343742687531727
-20028762 73 17840587321308179431
-20600515 1 18055067932775804640
-20642791 178 18045798788245918686
-20764821 26 18265894653437854781
-20775438 99 17408801468184996191
-20905425 154 18270966738983707966
-21796203 349 17829360164725320233
-22311459 1 18410853257733650681
-23559900 14 18265327305469967119
-3178227 256 18120671373001982955
-338550 245 18262806163882561156
-350125 39 18339360755961826323
-463206 1 18264207091846837638
-469060 322 18339655494240977705
-5265222 85 18411987949685961436
-59755656 215 18339355275841798671
-9961470 85 17906723705336857320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-750.31
-9.25
-7.33
-1.43
-1.26
-2.19
-0.69
--0.48
-0.23
--3.54
--0.06
-2.37
--1.14
--0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1694.857
-
-> <PUBCHEM_SHAPE_VOLUME>
-395
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL370266.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL370266.sdf
deleted file mode 100644
index 834a0aa4f472df78794e44c1885dd291f3d70d16..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL370266.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-11477626
-  -OEChem-10062121593D
-
- 62 65  0     1  0  0  0  0  0999 V2000
-    3.5289    3.4166   -1.4303 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3052    1.7955    0.9038 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6892    0.6047    1.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6380   -0.0528   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6617   -1.9455   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8851   -0.3431    2.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2626   -2.9275    2.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3971   -1.5847   -1.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4092   -0.0207   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1141    1.0798   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3648   -2.5957   -1.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2394   -1.0990   -1.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6247   -1.9241    1.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9719    0.2443    0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -9.3703   -0.3485    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0390    0.4601    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9233    0.6104    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9103   -0.7103   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9506    0.4159   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8977    1.8098   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0994   -0.3578   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1222   -0.3769   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7513   -1.6077   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7070    2.7967   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3304    1.9585    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5149   -0.1130   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5689   -0.7905   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6294   -2.2958   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4176    1.2593   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0583    0.2563    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1180    2.4441   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3651    0.4330    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4251    2.6208   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0486    1.6153    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0124   -0.6177    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3245   -4.1099    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9470    1.1771   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8661   -0.2681   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3500   -1.4061    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9320   -0.0136    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3235    1.4437    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0036    1.5345    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9013   -0.2364    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1379   -1.0163   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8553   -1.5947    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1194    2.1898   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3142   -2.5021   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7842    2.6168   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5336    3.8267   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3968    2.7269   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7541    1.2812    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1501    2.9815    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3906    1.7429    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5380    0.9195   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6492    1.9412   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3051   -3.0768   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5069   -0.6425    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9571    3.5410   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9816   -2.2227    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8718   -3.9259    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8573   -4.8747    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3170   -4.4780    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 35  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 28  2  0  0  0  0
- 12 26  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 59  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 58  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
- 36 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11477626
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-21
-19
-14
-8
-35
-25
-3
-17
-29
-12
-15
-32
-16
-20
-28
-30
-34
-11
-23
-31
-24
-18
-1
-22
-27
-7
-33
-9
-6
-13
-5
-36
-10
-4
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-10 -0.55
-11 -0.65
-12 -0.66
-13 -0.39
-14 0.28
-17 0.28
-18 0.28
-19 -0.18
-2 -0.19
-20 0.18
-21 -0.24
-22 0.06
-23 -0.3
-26 0.58
-27 0.78
-28 0.6
-29 0.1
-3 -0.56
-30 -0.15
-31 0.19
-32 0.09
-33 -0.15
-34 0.19
-35 0.54
-36 0.28
-4 -0.43
-47 0.15
-5 -0.57
-54 0.37
-55 0.4
-56 0.06
-57 0.15
-58 0.15
-59 0.37
-6 -0.57
-7 -0.32
-8 0.51
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 13 donor
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-1 9 donor
-3 10 12 26 cation
-3 11 12 28 cation
-3 20 24 25 hydrophobe
-5 3 14 15 16 17 rings
-5 8 19 21 22 23 rings
-6 29 30 31 32 33 34 rings
-6 8 11 12 21 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00AF227A00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.9817
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.206
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18408610288388199629
-10533779 47 17894354346175264699
-10906281 52 18268444588759748903
-11135609 127 10087629404617289826
-11297750 10 17979653242413539527
-11456790 92 18343865528510992665
-11607047 141 17346880019553527506
-11607047 74 14419567873310938607
-12107183 9 18050836733851018744
-12838862 33 17917705795959782537
-13533116 47 18187357745221000248
-14068700 675 12757142485592033135
-14294032 229 17560792264708290381
-14394314 77 18200305662236866144
-14849402 71 17845945108832254265
-15064986 96 17916292854835732270
-16728300 4 18119227503485779554
-16991971 28 12612753519389502153
-16994733 274 14692276357428309531
-19302320 297 18340211890085172461
-20554085 129 16773794805230653038
-20578428 11 13335033737378881710
-21057603 238 17315347025820619215
-21298829 104 17917723409515057865
-21362857 166 11963653501243090792
-21781055 127 17775018890309470292
-21792934 111 18201441320931208927
-21814621 53 17168128032441385325
-22149856 69 17702963430986534961
-23569914 2 13468707769204997938
-23569943 247 14492688497002658368
-23576562 1 11527364032082845459
-24771293 8 18060419145016575573
-3918712 181 17274822492800286113
-4093350 32 16343434920928028781
-445580 126 18131915957790281125
-5372103 7 13110662987904742234
-5758199 1 17846504742706354173
-5937810 71 14189032051214293611
-9831232 110 14996554071391010603
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-667.08
-27.12
-3.36
-2.03
-53.3
-1.03
-0.67
-0.58
-22.54
--7.86
--0.28
--0.52
-0.83
--3.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1432.581
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL370283.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL370283.sdf
deleted file mode 100644
index c2b25660b757c12de181d4abe844e9d98a4a7f9e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL370283.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-135402910
-  -OEChem-10062121593D
-
- 31 33  0     0  0  0  0  0  0999 V2000
-    1.0555   -1.4669    2.1695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.5443    1.9649   -2.0624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.8655   -0.4926   -0.0196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8525    2.8874    0.4453 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4775   -0.0139   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0375    0.4539    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4413    1.6993    0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7326   -1.8000   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1327   -1.8899   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9397   -0.4799   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1304    0.2003    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4137    0.2306    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7698    1.5358    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3667   -0.5262   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8528   -2.4597   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9941   -0.6390    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2100    0.8768   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8380   -3.9435   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3707   -0.8625    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5866    0.6533   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1670   -0.2164    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7110    4.2881    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9464   -2.4892   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3764   -4.4331    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2342   -4.1620   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8432   -4.3472   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8260   -1.5404    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2101    1.1560   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2962    5.2004    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0729    4.4191   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0925    4.1295    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  1  0  0  0  0
- 22 29  1  0  0  0  0
- 22 30  1  0  0  0  0
- 22 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135402910
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-10 -0.03
-11 -0.09
-12 -0.02
-13 0.34
-14 0.72
-15 0.45
-16 0.18
-17 0.18
-18 0.06
-19 -0.15
-2 -0.18
-20 -0.15
-21 0.18
-22 0.23
-23 0.37
-27 0.15
-28 0.15
-3 -0.18
-4 -0.28
-5 -0.57
-6 0.59
-7 -0.71
-8 -0.58
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 22 hydrophobe
-1 5 acceptor
-1 7 acceptor
-1 9 donor
-5 6 7 10 11 13 rings
-6 12 16 17 19 20 21 rings
-6 8 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812159E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.7415
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.641
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18128233655285121626
-10382601 240 17465956960219462712
-10411042 1 18124873718737660431
-10616163 171 18412263965010938742
-11578080 2 17754417387499196156
-12107183 9 17832983846224417290
-12173636 292 18269266859658230541
-12236239 1 18187083944944665618
-12553582 1 18340197613539540163
-12788726 201 18265634206457670468
-13009979 54 18262807388064389014
-13140716 1 18267025144596347155
-13538477 17 18336260244830065647
-13583140 156 17417514849269861626
-13965767 371 17685782319866220768
-14115302 16 18337954592227200727
-14178342 30 18337375072970446618
-14787075 74 17759234485753709184
-14790565 3 18341627996974900705
-15042514 8 18339929324207614087
-15420108 30 17903353702292799244
-16752209 62 18341035338394121145
-16945 1 18413669123279091995
-18186145 218 17241598593199223910
-20510252 161 18202000971880612545
-20600515 1 17916597556119736673
-21267235 1 18334584550628858538
-21634736 98 18116716407716323350
-23175994 123 16487258776913601530
-23402539 116 18272926124850118725
-23419403 2 16461011428292356140
-23557571 272 18060422396080114360
-23559900 14 18272085054664114320
-23598288 3 18263378008855696543
-23598291 2 17970344819774266754
-2748010 2 18052264986174750975
-3084891 72 18341892987692451743
-3091708 16 8986356393019079313
-34797466 226 17774452676471217084
-34934 24 18196649820481319285
-350125 39 18053956043489936371
-352729 6 18266462014697508229
-474 4 17532097275003618580
-67856867 119 18191585470657376516
-6992083 37 18187931616712305356
-77492 1 18186802465604500408
-90525 40 18336546010595104007
-9709674 26 18201445761695726486
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.42
-7.93
-3.88
-1.31
-7.77
-0.63
-0.1
--0.24
--0.17
--5.02
--0.17
-0.8
-0.09
--1.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-916.217
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL371095.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL371095.sdf
deleted file mode 100644
index 1648811aaf634b9d5527af0b5e42495a436e08a8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL371095.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-44405504
-  -OEChem-10062121593D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    4.8398   -4.2599   -0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3250    3.7653    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9955   -4.1656   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5328   -3.5601    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7670   -3.0681    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1154    1.2004   -1.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7533   -0.0491    0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3085    4.0352   -1.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7284   -5.4058   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7765   -3.3218    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6791   -4.4603    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1030   -5.0732   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1494   -3.0377   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2359   -3.2496   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5983   -2.6737    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4586   -0.5169   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3922   -1.4245   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3388    0.7698   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6966   -0.8852    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7752   -2.1640    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4217    1.6379   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9933    1.8473   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5961    1.1838    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0934    2.1565   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9646    2.1823    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2373    3.1360    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2085    2.8010   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1507    2.8265    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3591    2.9611   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5762    3.2855    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8245    1.9129    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5885    4.1747    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0852    1.4294    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8492    3.6912   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0973    2.3186   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8475   -5.9993    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1802   -6.0125   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2891   -2.3591    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9037   -3.8244    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2132   -5.2856   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7481   -4.7955    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0249   -4.5596   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6730   -5.9940   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7541   -2.4598    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0727   -2.4538   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1828   -2.3934    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3256   -2.9880   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6965   -4.4716    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4423   -1.1350   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6996   -2.5214    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0499    0.9846   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4834    1.8085    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0819    1.9056   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7966    1.9531    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0305    3.0503   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1678    3.0847    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0612    1.1991    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4005    5.2447    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2800    0.3610    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6375    4.3834   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0791    1.9422   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 51  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 29  3  0  0  0  0
-  9 12  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 29  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 54  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44405504
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-2
-17
-94
-90
-59
-73
-45
-30
-70
-39
-9
-89
-87
-4
-49
-19
-64
-81
-92
-86
-3
-15
-29
-93
-88
-35
-20
-83
-77
-55
-27
-60
-23
-65
-26
-43
-13
-66
-85
-10
-11
-38
-24
-51
-79
-68
-76
-54
-82
-25
-12
-67
-61
-75
-33
-18
-37
-80
-44
-58
-8
-47
-57
-46
-62
-21
-69
-78
-41
-50
-56
-72
-22
-48
-31
-28
-14
-52
-34
-36
-84
-91
-71
-40
-63
-16
-5
-7
-32
-53
-42
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-10 0.27
-11 0.27
-12 0.28
-13 0.28
-14 0.37
-15 0.41
-17 -0.15
-18 0.1
-19 0.31
-2 -0.17
-20 0.16
-21 0.07
-22 0.1
-23 0.16
-24 -0.15
-25 -0.15
-26 0.08
-27 -0.15
-28 -0.15
-29 0.48
-3 -0.81
-30 0.08
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.87
-48 0.4
-49 0.15
-5 -0.62
-50 0.15
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.15
-61 0.15
-7 -0.62
-8 -0.56
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-3 4 5 15 cation
-6 1 3 9 10 12 13 rings
-6 22 24 25 26 27 28 rings
-6 30 31 32 33 34 35 rings
-6 5 15 16 17 19 20 rings
-6 7 16 18 19 21 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5930000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.4336
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18339359777241980764
-10940486 97 17326334827505310212
-11049842 53 18114479880754167637
-11513181 2 18341885324822326302
-11763389 116 18340209704220612050
-12788726 201 17400076371167492499
-14028597 1 17702127917907450635
-14394314 77 17187851913808199281
-14647877 51 18410295770113395186
-14849402 71 17402608551348694653
-15064986 96 18333453153965276411
-15230672 131 18334005082732396512
-15320467 1 17834957847342633978
-15400415 2 18267865180081251032
-15439362 3 18264479608376467421
-15927050 60 18341891956399335935
-15968369 26 18192972873594453836
-16067689 134 17116916916441289097
-16067689 302 18411698825431357087
-17627616 140 18411136965629040642
-20771845 165 18042392566033246133
-229767 44 17833836345028634898
-23516275 137 18262539068825740552
-23559900 14 18194393390497430664
-45266715 3 18265879411042339111
-50677037 204 17550103663013796554
-5265222 85 18048886483127274332
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-678.66
-13.62
-9.44
-1.13
-2.28
-11
-0.13
--6.41
--0.58
-12.01
-1.47
--0.42
--0.35
-4.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1482.435
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL371169.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL371169.sdf
deleted file mode 100644
index 051328bb6fae4b8192f7d2a446412b66123b00a5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL371169.sdf
+++ /dev/null
@@ -1,587 +0,0 @@
-5330391
-  -OEChem-10062121593D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -1.4469    2.6873   -1.1768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1376   -2.3723   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4668    0.1182    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6256   -0.1051    1.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3526   -4.4776    0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4653   -0.3386    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4962    1.8093   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0100   -1.5119   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7692   -0.9575   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3188   -1.1228   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7458   -0.9601   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9254   -2.7922   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2337   -2.0152   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4361   -2.4624    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9901    1.3664    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7979   -4.0098    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6403   -1.6730    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4485    2.0256    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4425   -3.6897    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6164    1.0711    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5878    0.4005   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8875   -2.2510    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4027    2.6938   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8376   -0.1758   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1631    2.2993   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5530    3.9698    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0793    3.1764   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4691    4.8471    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2324    4.4503   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0434   -1.7687   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8635   -0.0184   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6919   -1.1128   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0044   -0.2777   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7694   -0.8117   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7347   -1.9023   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9128   -3.0238   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2005   -1.0629   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6824    1.6840   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6530   -4.6674    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6288    3.0488    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3316   -4.1041    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0026    1.1840    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0582   -3.3209    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3794    2.2666    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7483    0.4063   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0278    1.3278   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5105    4.2925    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5882    5.8388    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6034    5.1443    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 37  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 46  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 47  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330391
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-222
-188
-98
-225
-24
-15
-244
-283
-81
-264
-61
-298
-132
-195
-21
-117
-295
-169
-293
-122
-196
-149
-273
-51
-292
-141
-269
-53
-83
-25
-210
-279
-45
-233
-142
-184
-29
-68
-248
-55
-263
-71
-256
-28
-281
-105
-106
-190
-239
-299
-59
-96
-47
-26
-164
-257
-181
-87
-251
-147
-245
-125
-95
-243
-63
-176
-291
-17
-171
-85
-5
-126
-13
-86
-308
-165
-75
-300
-62
-44
-261
-14
-214
-192
-288
-111
-255
-167
-76
-3
-82
-193
-250
-178
-232
-314
-185
-148
-172
-34
-20
-252
-229
-241
-304
-72
-153
-4
-249
-93
-287
-39
-42
-182
-259
-108
-139
-175
-297
-220
-151
-194
-198
-238
-186
-101
-258
-115
-216
-226
-130
-12
-67
-307
-219
-161
-2
-211
-296
-212
-159
-40
-207
-313
-305
-208
-22
-274
-170
-88
-58
-90
-145
-154
-301
-157
-18
-223
-138
-64
-150
-276
-228
-265
-124
-200
-309
-144
-187
-224
-311
-266
-31
-43
-242
-146
-275
-191
-284
-174
-177
-315
-110
-131
-180
-260
-262
-271
-277
-303
-94
-201
-54
-173
-56
-114
-294
-268
-162
-166
-32
-137
-206
-112
-6
-240
-152
-286
-280
-113
-254
-227
-35
-215
-127
-136
-10
-217
-234
-160
-128
-109
-123
-102
-60
-133
-231
-11
-189
-140
-8
-289
-77
-270
-183
-37
-306
-33
-312
-158
-104
-135
-48
-143
-92
-310
-73
-7
-199
-155
-247
-230
-38
-246
-121
-218
-27
-168
-57
-267
-30
-236
-78
-91
-205
-49
-202
-19
-107
-79
-272
-46
-9
-285
-99
-221
-89
-119
-282
-80
-118
-116
-179
-203
-134
-302
-290
-235
-197
-84
-253
-163
-120
-74
-50
-70
-278
-213
-97
-66
-23
-36
-129
-100
-65
-204
-209
-41
-52
-69
-156
-237
-103
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-10 0.37
-11 0.26
-12 0.1
-13 -0.15
-15 -0.3
-16 0.16
-17 0.31
-18 -0.15
-19 0.16
-2 -0.87
-20 0.14
-21 0.41
-22 0.16
-23 0.1
-24 0.16
-25 -0.15
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 0.31
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.62
-7 -0.6
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 cation
-1 2 donor
-1 4 acceptor
-1 5 acceptor
-1 7 donor
-1 8 acceptor
-3 6 7 21 cation
-5 3 4 15 18 20 rings
-6 23 25 26 27 28 29 rings
-6 5 12 13 14 16 19 rings
-6 6 8 17 21 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.0407
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17762615093240482077
-10439779 11 18124583430809350928
-10708813 3 18342179981475336201
-10794284 68 16750156091609039570
-1100329 8 18410576219019878168
-11059048 146 17832721431622054276
-11513181 2 17843409737342976678
-12539773 59 17846493777338440541
-12788726 201 18336262328818008758
-13122387 1 17402048894489327404
-13590594 115 17834396713802351994
-1361 2 18410012152301308809
-14040222 75 17621891885667959261
-14117953 113 18054511296915003413
-14790565 3 18336555962287900468
-15274700 232 16323160712418514590
-15297060 5 16844453726489832075
-15320467 1 18410575102080688761
-15475509 84 17397544204077777859
-16067690 210 16128383631731344401
-16112460 7 18340482370056037424
-20764821 26 18192978349145038908
-21585483 110 18263638468869353381
-21796203 349 18048071568964646680
-21860390 5 18272375308353557782
-25265897 201 17771942477790938959
-3246872 21 18267867189977499025
-3493558 16 17905321085034855071
-437795 70 17914642504497534902
-463206 1 18409736148759426944
-474 4 18411135810256685259
-5309563 4 18266463092291402417
-9896288 288 17694222167485113736
-9961470 85 18124304167466620801
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-563.81
-9.49
-7.14
-1.23
-4.42
-2.71
-0.02
-0.17
--0.6
--3.75
--1.2
-1.66
--0.02
--1.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1214.896
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL371206.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL371206.sdf
deleted file mode 100644
index c130e6ff6398e9b3038fe5d87e0fd907f9c0d682..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL371206.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-6540003
-  -OEChem-10062121593D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -6.1741   -1.6728   -0.8766 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5283    0.1271   -1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5758   -0.5140    1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2566    0.7146   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8665   -0.2684    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8478    2.5161    0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5233    2.2551    0.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9233   -0.6811   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8709    0.3838   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5116   -0.6381    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4965   -1.8488   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1393   -0.0384   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0646   -0.9484    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6077   -0.2866   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7598    1.7166    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2109   -0.5551    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8708   -3.1678   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6999   -0.9068    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2430   -0.2451   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1700   -0.0203    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6208    0.5999   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5384    0.0850    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2532   -0.1591    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3357    0.3558   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7222    0.4644   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6501   -0.1847    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0164    1.9718    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8178    1.0059   -2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7159   -0.0607    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7621   -1.2236    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9475   -0.0417   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5860   -3.9146   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0842   -3.0775   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4203   -3.5646    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3602   -1.1507    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3967    0.0362   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8292   -0.7527    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1082   -0.4570    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5301    0.4817   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7248    0.6540   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8132   -0.5406    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8746    2.6343    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4967    3.2247    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6736    1.7151    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1975    0.3967   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5509    2.0595   -3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8575    0.8732   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4472    0.1582    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1061   -1.0819    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5147    0.6356    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 16  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 27  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7 15  1  0  0  0  0
-  7 43  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6540003
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-10
-7
-6
-9
-5
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.05
-11 -0.14
-12 0.3
-13 -0.15
-14 -0.15
-15 0.41
-16 0.12
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.14
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.69
-27 0.47
-28 0.14
-29 0.14
-3 -0.55
-30 0.15
-31 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.37
-42 0.15
-43 0.4
-44 0.4
-5 -0.55
-6 -0.62
-7 -0.9
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 7 cation
-1 7 donor
-3 4 6 27 cation
-5 1 8 9 11 12 rings
-6 10 13 14 16 18 19 rings
-6 20 21 22 23 24 25 rings
-6 4 6 9 12 15 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0063CAE300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.7
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13623533480656268630
-10076449 9 17704353295462209611
-10299344 5 18113052744873121422
-10391435 84 15769483314299547486
-10411042 1 17981880059315527863
-10554248 39 17603589634540193302
-106641 1 16515694342869056953
-10906281 52 17822304478388070426
-11315181 36 18186518835013240439
-11991303 11 16558462092992147772
-12082328 90 18413103974429542151
-12236239 1 18186516592929587787
-13885169 127 18343579642317927714
-13914758 101 18411982451426209290
-14251764 18 17967252009234011422
-14849402 71 17458919235082076789
-14856354 85 18340207492133373399
-150020 25 17346599660345037080
-15183329 4 18412831282956058296
-15198563 99 16343431604596741480
-15276724 80 17530682113370641100
-15419008 47 17346593071559536976
-15419008 91 17632279195332447664
-15461852 350 18341334469564933678
-15510794 2 17418374701659509958
-1577012 14 17894354406288813196
-15849732 13 17203607103542433396
-17093844 174 18131627911255560563
-20281389 69 16081085991837100686
-21150785 3 15554441895121889912
-21756936 100 18040999527871118387
-21792961 116 17275107210487684810
-22224240 67 15719396131305334761
-23081809 10 18113616815913370258
-23522609 53 17968676963925753220
-23559900 14 17632288008415252779
-23576562 1 18120942960810601412
-249057 3 18273212028244007813
-2838139 119 17095518509167123998
-328310 630 17313111881704854558
-394071 54 16660365874969620150
-4073 2 18333735719062859442
-4339292 15 17560224960407591463
-437795 51 13551467034918098000
-44555599 121 17967256412150983972
-445580 37 18341619208969938381
-44880568 143 17846785100275046496
-5265222 85 18058166305072186071
-54039377 194 11815597724182113333
-5758199 1 17894347774184269922
-58260988 114 16443920483119341795
-58902169 19 18186519934398274846
-5969126 39 14189578507591042691
-59755656 520 17167860881096178491
-9962374 69 13110694809792023172
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.88
-26.61
-1.96
-1.62
-33.25
-0
--0.5
-7.23
--2.96
--5.68
--0.2
-3.42
-0.04
--2.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1243.885
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL371239.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL371239.sdf
deleted file mode 100644
index 4f61df118b9fed516c98c42641c0b2972bc71837..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL371239.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-44406018
-  -OEChem-10062121593D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-    0.8811   -2.3119   -0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3084   -0.6426   -2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0638    0.4056   -0.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2914    1.0915    0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7397   -1.9355    0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5895   -2.6868    0.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3289    0.8364   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8442    0.8621    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5075    0.5189   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0572    0.5579    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1515   -0.3171   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4376    0.8196    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8861   -0.7269   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3267   -0.7185   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3233   -0.0062   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7799   -1.9119    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6131   -0.7163    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6881    0.2293    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4105    1.5939    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0086   -0.2176    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4533    2.5116   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0514    0.7000    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7737    2.0647   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2544    1.9175   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4812    0.3621   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9514    0.4127    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6709    1.9443    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6418   -0.5692   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4169    0.9390   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8895    1.0097    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1381   -0.5278    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2948    1.2825    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3502    1.2550    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6029   -0.2542    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4407    0.9662   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5559   -2.3096    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3927    1.9722    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2566   -1.2749    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2375    3.5743   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0795    0.3522   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5857    2.7791   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 35  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44406018
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-9
-10
-7
-8
-3
-6
-5
-12
-13
-4
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.11
-10 0.27
-11 0.71
-12 0.27
-13 -0.05
-14 -0.01
-15 -0.15
-16 0.39
-17 -0.2
-18 0.05
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.66
-35 0.15
-36 0.27
-37 0.15
-38 0.15
-39 0.15
-4 -0.81
-40 0.15
-41 0.15
-5 0.3
-6 -0.73
-7 0.3
-8 0.3
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 4 cation
-1 5 donor
-1 6 acceptor
-5 1 13 14 15 16 rings
-5 5 6 14 16 17 rings
-6 18 19 20 21 22 23 rings
-6 3 4 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A5950200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.9683
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.864
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 8646186144181008001
-10319926 262 18408605885762040626
-10692045 39 18189893124118740570
-11069576 57 14188745008704615372
-11128504 68 13902187088469834201
-11646440 116 18201730560945599321
-11725454 13 18059849567126815006
-12107183 9 18114173113125831450
-12236239 1 17167865300189945644
-12403259 415 18272664445050711839
-12422481 6 17313376765048859774
-12596602 18 16805611412016490449
-12633257 1 18113614612236640004
-12969540 114 17418089910329593781
-13103583 49 16732983150031772122
-13402501 40 18202279208156979168
-13533116 47 18269838627638576350
-13685833 64 7997962492910177357
-14123256 34 9151165489499654153
-14178342 30 18114751528682121867
-14251740 57 8429724190588051597
-14251751 18 8430312450340532912
-14251764 30 11819267837480130720
-14341114 176 14707209920167271628
-14466204 15 18335417967452484784
-14681490 219 16271927095119678377
-14739800 52 18341601573554549361
-14767858 380 13398628368372767972
-14951699 99 18264485277670117768
-15003188 100 17346309444714428960
-15238133 3 18334858333809810860
-15463212 79 18201712956117473639
-15537594 2 15863784011587728186
-173720 79 17821731637335774595
-1813 80 15719388396444124918
-193927 3 9006764407110057797
-19489759 90 18412262861082218747
-20554085 129 18339069424525509281
-20567600 254 18410847738135893717
-21033648 29 18272657856591848756
-212916 134 18408039619502893083
-21304303 282 18129643326943203735
-21403212 168 17822276960242305459
-21452121 103 18337389335908340522
-21475661 188 18201431519462840440
-21968339 14 17060050394474724384
-22149856 69 18045813151470904585
-22765269 38 17418086642239387008
-22849341 161 16370445549276958918
-23016692 55 10159696893700217665
-23559900 14 18339378365623347454
-23622692 88 17095520690862855982
-23929065 36 18194954361083508315
-2838139 119 17917137351619699904
-2916195 48 18272087188909432521
-312425 54 17895743106834093992
-3411729 13 18335415726007161754
-341906 21 18408610278890890684
-3459 39 18261380118829491277
-34797466 226 17417815003022633973
-495365 180 18201160949118145526
-5104073 3 18115880599002037427
-513202 73 15720217397792775128
-5283156 175 12679471862955402652
-5385378 56 18336267821305532355
-58807428 26 17676486129209710995
-653340 110 18045500811710250525
-7808743 9 18261685873013447452
-8509985 295 18260545615368518076
-9981440 41 18260835882444159731
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.39
-14.76
-2.32
-1.48
-2.49
-0.68
-0.36
--10.72
--3.61
--2.34
--0.51
-2.6
-0.07
-1.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-974.981
-
-> <PUBCHEM_SHAPE_VOLUME>
-252
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL371658.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL371658.sdf
deleted file mode 100644
index 2e0687e5bfa7fbfb55e368be7224be523ce1372e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL371658.sdf
+++ /dev/null
@@ -1,555 +0,0 @@
-11496376
-  -OEChem-10062121593D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-    5.3228   -3.0999    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5644   -3.7834    0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9007   -3.6140   -0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1260   -3.3641   -1.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3913    0.8699    1.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5776   -0.6999   -0.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0022    3.3380    1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6156   -4.8080    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0715   -2.5064    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3760   -4.2093   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8488   -4.3362    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3183   -2.0888    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2615   -3.1822    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0751   -2.8828   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3261   -0.9046   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1471   -1.6564   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4607    0.3319    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4213   -1.3846   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3190    1.7093    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2494   -2.6095   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8191    3.3827    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6479    1.0446    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9584    4.2759   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3905    2.0923    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1700    2.1696   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6757    2.9270    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1037    3.0041   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6667    0.4893   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2024    3.5356   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3657    3.2448   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1449    3.1688    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8433    2.3099    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5108    2.5637   -2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2900    2.4877   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4728    2.1852   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8881   -5.0044   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2619   -5.7467    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3596   -1.6876    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3135   -2.5943   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0228   -5.1709    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6019   -4.3678   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6533   -5.0719    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6400   -4.2163    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7327   -1.1697    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0930   -1.8914    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5610   -2.2157   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0183   -3.0609    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8805   -4.4998   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3092   -1.2830    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4161    0.5787    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0513   -3.0463   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6496    4.9800   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2072    4.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4893    1.7447    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8735    1.8906   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3867    3.2146    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0043    3.3525   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6227    0.9908   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6227    3.5357   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0118    3.4000    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6532    2.3279   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0390    2.1922    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3641    1.6544   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 32  3  0  0  0  0
-  8 11  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 20  2  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 27  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 54  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 60  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11496376
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-42
-165
-163
-185
-157
-169
-195
-224
-205
-72
-9
-2
-180
-39
-255
-206
-21
-110
-117
-91
-14
-218
-136
-55
-244
-223
-171
-256
-83
-237
-49
-102
-231
-236
-155
-87
-22
-109
-177
-63
-168
-122
-208
-259
-254
-258
-241
-62
-152
-114
-245
-196
-153
-201
-225
-193
-60
-8
-248
-6
-146
-147
-182
-242
-238
-123
-50
-126
-229
-53
-162
-65
-197
-173
-108
-221
-57
-81
-175
-226
-166
-73
-247
-52
-7
-252
-131
-251
-199
-37
-119
-203
-232
-75
-106
-25
-183
-3
-246
-115
-253
-150
-194
-11
-207
-86
-76
-113
-142
-161
-222
-181
-160
-202
-227
-94
-235
-219
-178
-209
-67
-191
-154
-144
-127
-95
-71
-143
-192
-68
-230
-77
-16
-69
-43
-17
-164
-135
-200
-129
-12
-215
-239
-70
-121
-140
-149
-228
-145
-120
-35
-118
-137
-257
-151
-85
-101
-105
-107
-172
-156
-56
-141
-233
-112
-148
-128
-250
-189
-93
-130
-46
-54
-249
-158
-187
-92
-51
-89
-188
-82
-116
-80
-88
-134
-176
-133
-125
-10
-124
-30
-167
-104
-36
-90
-190
-98
-184
-28
-15
-100
-210
-214
-31
-211
-159
-24
-220
-61
-29
-23
-18
-84
-111
-186
-45
-66
-217
-20
-243
-38
-198
-213
-5
-97
-216
-40
-59
-103
-78
-19
-74
-240
-132
-27
-234
-212
-48
-204
-170
-138
-13
-64
-44
-34
-4
-96
-174
-47
-58
-179
-139
-41
-79
-99
-26
-33
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-10 0.27
-11 0.28
-12 0.28
-13 0.37
-14 0.41
-16 -0.15
-17 0.1
-18 0.31
-19 0.1
-2 -0.81
-20 0.16
-21 -0.14
-22 0.07
-23 0.29
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.16
-29 -0.14
-3 -0.87
-30 -0.15
-31 -0.15
-32 0.48
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.62
-48 0.4
-49 0.15
-5 -0.6
-50 0.4
-51 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.56
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 cation
-1 3 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-3 3 4 14 cation
-6 1 2 8 9 11 12 rings
-6 19 21 24 25 26 27 rings
-6 29 30 31 33 34 35 rings
-6 4 14 15 16 18 20 rings
-6 6 15 17 18 22 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AF6BB800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.6164
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.004
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10771551 21 18193822971849999294
-12202916 173 15393972927107527758
-12522641 126 18338504336217022671
-14117953 113 17981045206669278949
-14394314 77 18268711602012121352
-14415361 192 17243844680421400178
-15160629 57 18122640357598209793
-15322534 239 18050852414117135990
-15351339 4 18196368345757803274
-15961568 22 18125437506004106150
-17627616 140 18410014372725566902
-19958102 18 18049712220823084669
-20642791 178 18198629835450264281
-21792938 131 18125145285715416779
-437795 70 18056231071198987486
-45266715 3 17264660982603599117
-474144 1 18410858759037838614
-50080093 196 18263364699063939482
-57676310 188 18335703884369436676
-6608658 132 17977117764558354838
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-684.53
-13.2
-8.5
-1.62
-1.23
-6.67
--0.23
--1.29
--2.01
--10.45
-0.92
--0.52
--0.76
--5.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1490.054
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL372657.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL372657.sdf
deleted file mode 100644
index 51956e089dbaef3b0a95d833d1c1542f64c98859..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL372657.sdf
+++ /dev/null
@@ -1,570 +0,0 @@
-5330392
-  -OEChem-10062121593D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -1.4598    2.6758   -1.1756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1221   -2.3875   -0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4650    0.0902    0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6273   -0.1056    1.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3802   -4.4784    0.9686 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4695   -0.3279    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4883    1.8257   -0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4865    2.0143    1.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0207   -1.4869   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7618   -0.9823   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3104   -1.1393   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7382   -0.9900   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9074   -2.8005   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2472   -2.0170   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4522   -2.4573    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7730   -4.0172    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6519   -1.6612    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9752    1.3382    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4656   -3.6844    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5878    0.4175   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9024   -2.2322    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6731    1.0959    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3899    2.7041   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8408   -0.1518   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1524    2.3025   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5331    3.9811    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0637    3.1736   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4444    4.8523    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2098    4.4485   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0315   -1.7950   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8614   -0.0436   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6834   -1.1256   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0013   -0.2925   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7220   -1.9313   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7623   -0.8444   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8936   -3.0433   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2086   -1.0651   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6244   -4.6795    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6722    1.7032   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3571   -4.0936    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0790   -3.3012    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0944    1.3093    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3690    2.2881    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7482    0.4354   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0225    1.3302   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4889    4.3093    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5580    5.8448    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6299    5.1378    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 24  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330392
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-187
-226
-202
-92
-77
-147
-76
-115
-265
-104
-86
-128
-43
-177
-218
-273
-266
-182
-94
-261
-97
-112
-75
-165
-250
-59
-234
-176
-71
-163
-58
-264
-245
-204
-299
-29
-27
-241
-140
-198
-162
-180
-160
-248
-212
-69
-98
-260
-50
-164
-56
-269
-193
-18
-286
-219
-17
-222
-74
-231
-4
-213
-79
-238
-298
-291
-34
-145
-170
-157
-72
-30
-223
-190
-215
-150
-172
-257
-237
-2
-259
-54
-191
-109
-20
-65
-51
-131
-99
-251
-253
-47
-184
-275
-188
-14
-272
-33
-294
-229
-243
-214
-19
-80
-3
-304
-208
-70
-40
-24
-123
-96
-39
-249
-252
-91
-125
-67
-271
-169
-267
-240
-21
-153
-13
-293
-161
-302
-132
-210
-244
-107
-38
-186
-15
-285
-146
-124
-134
-232
-111
-173
-224
-216
-81
-11
-166
-203
-278
-90
-227
-22
-197
-139
-306
-185
-155
-236
-282
-129
-49
-135
-89
-5
-242
-41
-37
-174
-225
-300
-178
-239
-44
-230
-156
-220
-137
-55
-262
-118
-233
-93
-217
-45
-175
-85
-133
-254
-28
-179
-194
-136
-32
-119
-205
-276
-130
-181
-270
-167
-6
-283
-200
-64
-288
-117
-168
-122
-263
-207
-42
-247
-206
-256
-7
-53
-284
-10
-95
-84
-209
-110
-149
-268
-297
-23
-235
-101
-108
-280
-301
-100
-116
-154
-114
-142
-78
-255
-126
-189
-25
-281
-228
-277
-9
-141
-8
-73
-171
-46
-88
-221
-211
-103
-201
-303
-120
-258
-66
-305
-159
-57
-144
-152
-183
-290
-31
-138
-26
-83
-87
-292
-287
-61
-289
-82
-106
-143
-36
-274
-12
-105
-296
-68
-52
-246
-102
-48
-158
-295
-62
-279
-151
-60
-199
-35
-195
-196
-192
-63
-113
-127
-121
-148
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-11 0.37
-12 0.26
-13 0.1
-14 -0.15
-16 0.16
-17 0.31
-18 0.04
-19 0.16
-2 -0.87
-20 0.41
-21 0.16
-22 0.37
-23 0.1
-24 0.16
-25 -0.15
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 0.31
-36 0.4
-37 0.15
-38 0.15
-39 0.15
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.62
-6 -0.62
-7 -0.6
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 cation
-1 2 donor
-1 5 acceptor
-1 7 donor
-1 9 acceptor
-3 3 8 18 cation
-3 4 8 22 cation
-3 6 7 20 cation
-5 3 4 8 18 22 rings
-6 23 25 26 27 28 29 rings
-6 5 13 14 15 16 19 rings
-6 6 9 17 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005155D800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.1722
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-63.668
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17762615093240475573
-10439779 11 18124300860621248040
-10708813 3 18342461456436209641
-10794284 68 16750156091624863826
-1100329 8 18410576223320120216
-11059048 146 17832721435917021564
-11513181 2 17843127167139146990
-12539773 59 17846494881139747861
-12788726 201 18336262333123525550
-13122387 1 17402048894505151668
-13590594 115 17834396718118418298
-1361 2 18410012152301302313
-14040222 75 17621891889968188317
-14117953 113 18054511296909709181
-14790565 3 18336555962277312012
-15274700 232 16179326990602847310
-15320467 1 18410575110654779601
-15475509 84 17397544204072496603
-16112460 7 18340200899369012800
-20764821 26 18192978349145032412
-21585483 110 18263638473169582445
-21796203 349 18048071573259613976
-21860390 5 18272375308358832534
-25265897 201 17771942482049002503
-437795 70 17914642508797783438
-463206 1 18409454673793259288
-5309563 4 18266463096591637945
-9961470 85 18124304171761568617
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.83
-9.41
-7.16
-1.21
-4.68
-2.62
-0.02
-0.33
--0.46
--3.75
--1.3
-1.61
-0.02
--1.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1204.427
-
-> <PUBCHEM_SHAPE_VOLUME>
-307
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL373101.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL373101.sdf
deleted file mode 100644
index 2909d5f702aaab46d8bef0c77997f252fedbf8cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL373101.sdf
+++ /dev/null
@@ -1,511 +0,0 @@
-5330420
-  -OEChem-10062121593D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-   -3.8983    2.2118   -3.2226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2458    4.9355    1.2035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4567   -0.7552   -0.3843 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6755    2.3387    2.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3236    0.4100    0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9649    1.8776   -1.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2072   -0.4741    0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4691   -0.1247   -1.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5792   -3.9431    0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6059   -1.9358   -1.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1738    0.2290   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7034    0.7879    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5852    1.4987   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1160    2.0570    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9319   -0.8015    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3550    3.0901   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4968   -1.1714    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1525   -2.4803    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5131   -0.2096    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8190   -2.7917    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8934   -1.7617    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4945   -2.0016    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8772   -1.7231   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2474   -3.1372    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6168   -2.9882    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1718   -1.3929   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1573   -2.3628   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8110   -3.5894   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8913    1.0857   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0813    1.1365    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1219    2.2268   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4993    2.3209    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5396    3.4112   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5091   -2.1271   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7284    3.4582    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5474    2.6958    3.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1379    0.0191   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7817   -0.6164   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4012   -0.0260    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7877    0.9838    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8870    2.3126   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5025    1.3034   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1640    2.2746    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5168    2.9071    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0327   -0.6458    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5944   -1.6366    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3994    3.3434   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7301    3.9498   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2839    2.9364   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9005   -3.2668    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7237    0.8312    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5407   -3.8162    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1599   -4.0417    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6943   -0.1718   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5539   -4.3754   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9097    0.2626    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7182    4.2988   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7607    1.9408    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8645    2.7356    4.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1585    3.6784    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 54  1  0  0  0  0
-  9 25  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 34  3  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 53  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 34  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 35  2  0  0  0  0
- 33 35  1  0  0  0  0
- 33 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5330420
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-150
-129
-139
-132
-28
-93
-11
-128
-109
-63
-82
-52
-12
-87
-79
-70
-166
-192
-102
-152
-40
-68
-195
-83
-19
-15
-177
-184
-133
-117
-185
-67
-140
-147
-30
-85
-141
-167
-37
-143
-2
-32
-90
-111
-62
-175
-42
-64
-188
-95
-151
-127
-77
-161
-135
-126
-164
-3
-198
-107
-149
-61
-145
-80
-39
-7
-84
-45
-112
-22
-194
-136
-187
-31
-113
-16
-74
-181
-60
-43
-98
-41
-8
-103
-108
-153
-196
-20
-100
-59
-203
-36
-120
-89
-92
-46
-18
-58
-193
-182
-200
-115
-69
-173
-86
-99
-174
-4
-48
-171
-6
-176
-49
-81
-56
-38
-160
-186
-5
-191
-97
-122
-156
-137
-101
-91
-169
-158
-202
-57
-14
-26
-157
-199
-201
-96
-154
-155
-159
-66
-123
-116
-50
-163
-105
-10
-118
-21
-178
-78
-179
-33
-34
-94
-130
-72
-168
-138
-53
-9
-114
-125
-76
-144
-124
-165
-71
-23
-106
-44
-27
-55
-73
-183
-51
-146
-189
-148
-17
-13
-131
-35
-197
-65
-104
-75
-162
-110
-24
-121
-25
-190
-29
-180
-142
-54
-134
-119
-172
-170
-88
-47
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.56
-11 0.27
-12 0.27
-13 0.27
-14 0.27
-15 0.41
-16 0.27
-17 -0.14
-18 -0.15
-19 0.16
-2 -0.18
-20 -0.15
-21 0.36
-22 -0.01
-23 0.04
-24 -0.15
-25 0.26
-26 0.1
-27 0.07
-28 0.16
-29 0.1
-3 -0.08
-30 -0.15
-31 0.18
-32 0.08
-33 -0.15
-34 0.48
-35 0.18
-36 0.28
-4 -0.36
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-6 -0.81
-7 -0.62
-8 -0.6
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 acceptor
-5 3 22 23 24 25 rings
-6 29 30 31 32 33 35 rings
-6 5 6 11 12 13 14 rings
-6 7 17 18 19 20 21 rings
-6 9 23 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-005155F400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.9757
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.05
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 2 18260557723134819564
-10454371 7 18272371987826638549
-10794284 68 17632283538541695013
-11007060 377 18186237329281026371
-11227688 84 10662942283523679397
-11408170 253 18339647840498700096
-12013929 29 18411422774818635916
-12390115 104 18341331102585152947
-12975358 362 18121794832481970393
-13782708 43 12391507564945241776
-14118638 360 18409722967621216814
-14150022 121 18335428997603559379
-14294032 229 18260261950560042420
-14512766 119 18409164411529583446
-14664723 55 18198347247212269480
-15183329 4 18261110837834120164
-15338160 23 18410858755006504923
-15513586 35 17750535033484816749
-16067689 134 18337964389787224556
-16126227 98 18339925922725066345
-18393751 57 18044943372990237737
-19304152 47 17313104103350425493
-19309040 13 17844805889345045063
-20691028 202 18267863878463021648
-21599406 157 14907884012504710308
-21772528 278 17558573338964562297
-23569914 152 16912579364189059910
-283562 15 18338220593656205447
-3418910 222 17823990128339508734
-3610482 184 17631729357718670041
-4197921 191 18261383460150556306
-4258327 124 18335136458680304581
-44555599 121 18113894988466301692
-48014 12 18409445899201681269
-50677037 204 18187082854118451372
-5937810 71 18340216284406304884
-6034566 193 18267303136813380241
-6036956 94 18054233120357918057
-6057620 51 18188761872778085643
-6058803 2 18263622014254296946
-6201320 77 13181019710321135237
-6673363 416 18050292763110022350
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-712.7
-22.79
-5.92
-2.23
-48.86
-1.67
-0.16
-20.76
--4.88
--8.43
-0.61
--2.09
-2.71
--5.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1525.228
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL373598.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL373598.sdf
deleted file mode 100644
index 4934a5fae7ab455260c5f8fd27503b3abe33b2f1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL373598.sdf
+++ /dev/null
@@ -1,338 +0,0 @@
-11293798
-  -OEChem-10062121593D
-
- 53 55  0     0  0  0  0  0  0999 V2000
-    4.3860   -3.0912    0.1887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.3742    1.0431   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5322    1.7478    0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9860   -0.2291   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6803    1.3289    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4554   -3.7864   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4682   -1.4730   -0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4173   -2.7836   -0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9279   -0.4633    0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5598   -1.2327    0.7732 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0690    1.6784    1.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0149    3.9242   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3800    3.1006   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6886    3.1292    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8180    2.2616   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8660    2.2920   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3534    0.1217   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9252   -1.1904   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7243    0.4220   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6640   -0.5619   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8853   -2.1645   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2451   -1.8523   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4013    0.7943    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8351    0.5436    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8769    0.4277    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0547   -2.7310   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3357    1.6195    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3091   -1.7519    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1635    0.0476    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6180   -2.1163    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2126    0.9453    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2468    4.5684   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7564    4.5997   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1324    2.4669   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0294    3.8122   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9657    2.4892    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0469    3.8317    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4115    2.0253   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4256    2.8408   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5885    2.9289   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5280    1.5274   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0839    1.4209   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5950   -3.1740    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3313    1.7602   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7498    0.8221    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0773   -0.6655   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4909    0.4816   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9143   -0.4431    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3075    2.6048    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7319    1.6471    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8240   -3.7157   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9606   -3.1433    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9731    2.0310    2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 27  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 25  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 29  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  3  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 43  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 29  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11293798
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-55
-31
-53
-68
-46
-17
-41
-61
-38
-62
-20
-9
-30
-16
-7
-63
-18
-36
-71
-13
-34
-21
-26
-11
-40
-43
-59
-35
-72
-67
-5
-65
-47
-37
-4
-52
-64
-33
-12
-27
-60
-45
-22
-29
-50
-56
-73
-10
-6
-58
-44
-28
-48
-69
-15
-66
-23
-54
-25
-24
-70
-57
-51
-49
-3
-14
-8
-19
-42
-39
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.62
-11 -0.56
-15 0.28
-16 0.28
-17 0.08
-18 0.12
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.18
-23 0.28
-25 0.39
-26 0.69
-27 0.28
-28 0.43
-29 0.38
-3 -0.36
-30 0.16
-31 0.48
-4 -0.36
-42 0.15
-43 0.15
-46 0.37
-5 -0.68
-51 0.37
-52 0.15
-53 0.4
-6 -0.57
-7 -0.55
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 11 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-6 17 18 19 20 21 22 rings
-6 9 10 25 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00AC546600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.3982
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.863
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18042135422135515318
-1100329 8 18263937707629755327
-11595378 159 18041548162139281848
-12838862 33 18409441467586709501
-13140716 1 18119532291386412270
-13540713 4 18191293885416958374
-14028597 1 17240472607677684368
-14117953 113 18193008036924171437
-14394314 77 18341619192138729425
-15082195 135 9943220685739619554
-15629462 23 13624069978027693814
-15950262 2 15984278305005914369
-16110190 28 18336835276753447973
-18336668 15 18114185280473048365
-20642791 178 18191328112000861597
-21033648 29 18202565102670679931
-21814621 53 14635409646668801100
-22113638 7 18338527425644175367
-23576562 1 12535049989003978394
-24771293 8 18342739654009702972
-25019877 29 17632303431532433279
-3680242 22 18190765088884997969
-392239 28 18201442501377887304
-474144 1 17751950087885518189
-5104073 3 18263918840107358514
-552612 73 18343576327515655538
-57307002 19 18336824191886397301
-653340 110 18265336109894539188
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.58
-17.04
-4.48
-1.48
-16.6
-0.35
-0.17
-4.7
-14.82
--1.47
--1.55
-1.1
-1.24
-1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1221.098
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL373751.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL373751.sdf
deleted file mode 100644
index 99eea43046465e606605935f06cd3b5cedab65ec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL373751.sdf
+++ /dev/null
@@ -1,553 +0,0 @@
-11626927
-  -OEChem-10062121593D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    3.6062   -1.7316   -1.5116 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5556    3.5043   -0.6164 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3581    1.1211    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3551   -2.9393   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0169   -2.2931    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9306   -0.5199   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5640   -2.3866   -2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4688    1.8498    0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6062    2.3762    0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0602    4.5013   -1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1507    0.6616    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4826    1.0168    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1079    2.0302    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7332   -0.6853    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3880   -1.3856    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3263   -0.1969    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7297   -0.6533   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3810    2.8438    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1806    1.7371    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0940    1.1729    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4665    0.0136    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7223   -1.6388   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0668   -1.3135    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3744   -0.4202    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6966   -1.8250    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0750    3.0020   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3643   -2.9363   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6830   -0.8597    2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3442   -1.5622    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1677    3.8273   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3260   -3.4069   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3221   -2.9038    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6961   -0.8497    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8550   -0.1438    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6981   -0.9252   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1258    3.8896    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2478    0.2105    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5125    0.2638    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8736    0.1290    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2379   -2.3758   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8255   -3.7260   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5014   -2.5243   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0205   -3.3699   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1876   -0.6543    3.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3630   -1.9046    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3172   -3.3290   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0273   -4.4588   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5955   -2.8413   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0870   -3.6667    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7160   -2.1628    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4344   -3.3862    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  7  2  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 32  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 30  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 21  2  0  0  0  0
- 13 20  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  2  0  0  0  0
- 15 25  2  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 24 28  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 31 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 31 48  1  0  0  0  0
- 32 49  1  0  0  0  0
- 32 50  1  0  0  0  0
- 32 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11626927
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-234
-242
-80
-132
-261
-253
-70
-231
-131
-100
-228
-159
-192
-48
-255
-40
-262
-147
-191
-250
-168
-190
-244
-109
-81
-59
-110
-124
-195
-169
-136
-127
-99
-112
-145
-21
-50
-172
-160
-140
-54
-240
-268
-23
-278
-154
-182
-198
-237
-77
-141
-5
-67
-189
-220
-41
-199
-227
-216
-143
-271
-117
-135
-128
-78
-114
-246
-94
-209
-273
-152
-53
-106
-89
-102
-82
-251
-186
-38
-37
-68
-86
-247
-101
-226
-31
-178
-146
-11
-25
-207
-177
-272
-235
-121
-174
-257
-107
-46
-185
-116
-144
-183
-137
-188
-14
-259
-105
-254
-42
-263
-32
-133
-72
-176
-151
-30
-217
-125
-179
-229
-277
-265
-71
-184
-29
-74
-224
-18
-88
-26
-15
-166
-28
-98
-196
-245
-97
-113
-104
-90
-202
-51
-200
-260
-16
-96
-194
-108
-76
-139
-164
-61
-91
-65
-43
-126
-238
-7
-170
-181
-274
-221
-13
-213
-83
-218
-118
-165
-20
-148
-63
-267
-205
-153
-39
-8
-233
-275
-34
-215
-17
-45
-167
-149
-279
-206
-270
-115
-19
-22
-92
-222
-239
-219
-171
-258
-120
-156
-248
-55
-57
-203
-35
-138
-230
-73
-161
-66
-130
-10
-79
-155
-122
-197
-225
-85
-27
-64
-223
-269
-175
-69
-12
-24
-163
-249
-36
-158
-111
-60
-208
-56
-95
-180
-75
-44
-157
-193
-123
-2
-276
-150
-252
-62
-173
-212
-47
-142
-241
-134
-187
-3
-129
-84
-119
-9
-232
-243
-33
-256
-162
-201
-93
-266
-6
-211
-49
-52
-103
-4
-264
-58
-204
-87
-236
-210
-214
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 1.2
-10 -0.56
-11 -0.15
-12 0.23
-13 -0.04
-14 -0.14
-15 -0.01
-16 0.42
-17 -0.15
-18 0.04
-19 0.06
-2 -0.08
-20 -0.15
-21 -0.15
-22 0.08
-23 0.08
-24 -0.15
-25 -0.15
-26 0.06
-27 0.11
-28 -0.15
-29 -0.15
-3 -0.34
-30 0.54
-31 0.28
-32 0.28
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-44 0.15
-45 0.15
-5 -0.36
-6 -0.65
-7 -0.65
-8 0.38
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-3 8 9 18 cation
-5 2 13 19 20 26 rings
-5 8 9 11 12 18 rings
-6 11 12 17 21 22 23 rings
-6 14 15 24 25 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00B169AF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.4179
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.958
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18334011718388965861
-10169797 241 18117298027718618090
-10622 236 17982152711669497567
-11135609 12 18413108377018427211
-11135926 11 17976813504358009445
-117089 54 18189904304330556163
-11963148 33 17760368086516042043
-12107183 9 18337393734751761969
-12166972 35 17312818273593537098
-12422481 6 17917134053749350958
-13402501 40 18058450898363809246
-13540713 5 18336277811764135025
-13782708 43 17914892033824404542
-14114206 34 16733255755964982497
-14910302 57 18124596375539788622
-16628084 112 18122897901497539703
-17492 89 18263082274872601481
-1813 80 18261678052226505164
-19301679 30 18339652252131298131
-1979834 28 17846504746363648286
-19841028 212 18116715317475684619
-21781055 127 17630629846534740409
-23559900 14 18342458123383663665
-3383291 50 18413386528382170787
-3882209 13 17553449854918473559
-4073 2 18059008368149418384
-4280585 95 18261947453865296480
-4394409 98 18042952204460776399
-4461854 278 18201162169158395846
-50009960 94 18043792381046286691
-6058803 2 18265906937578045685
-613672 6 18340475665100002469
-6823239 73 18201726098505817406
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-621.95
-15.45
-5.22
-1.7
-2.11
-3.42
-0.04
--13.53
--5.5
-1.75
-2.21
--2.99
--1.11
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1337.852
-
-> <PUBCHEM_SHAPE_VOLUME>
-346.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL373798.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL373798.sdf
deleted file mode 100644
index 7e351b7e217ee32feee7be181cabc97c37f1afc8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL373798.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-11428396
-  -OEChem-10062121593D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    6.9755    1.2924    2.3388 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6615    0.2112    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4759    1.5831   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5654    2.3685   -0.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6544   -0.7483   -0.9737 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2379    2.0509   -1.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9492   -0.4919   -0.9095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6287    0.4072    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8232   -0.6941    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9778    0.3912    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4197   -0.7071   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4428    1.6499   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4129   -1.7769    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5854   -0.6779    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9967   -1.2248   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4784   -0.2033    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7706   -1.7670    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2975   -0.7347   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6400   -1.2387   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1217   -0.2170    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7517   -0.2890   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2656   -0.1745   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4666    0.4111    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3256   -0.4546   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7642    0.7253    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6230   -0.1405   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8424    0.4494    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8166   -2.6454    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6400   -0.6685    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7140   -1.6212   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7893    0.2041    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2035   -2.6205    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4276    1.9212   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3275   -1.6447   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5401    0.1911    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8821   -1.1408   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1328    2.9510   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3834    1.5112   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8698   -0.9189   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6892    0.6565    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1658   -0.9136   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4627   -0.3550   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8526    0.6942    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11428396
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-7
-18
-13
-10
-12
-15
-9
-3
-17
-2
-14
-16
-8
-5
-4
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.69
-22 0.12
-23 -0.15
-24 -0.15
-25 0.19
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.4
-38 0.4
-39 0.37
-4 -0.71
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.55
-6 -0.88
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 6 12 cation
-5 3 4 8 10 12 rings
-6 11 15 16 18 19 20 rings
-6 22 23 24 25 26 27 rings
-6 8 9 10 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00AE622C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.4663
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18412543245495893490
-10066227 112 17704069608070789696
-10299344 5 16732703861536319202
-10319926 262 18260546766050293753
-10411042 1 17899428764695974339
-10554248 39 16128661856029753852
-11135926 11 16773802467499587566
-11315181 36 12679459781692505195
-12091667 2 18411702101799852671
-12166972 35 15719395061995518006
-12236239 1 16732706051779755519
-13403585 85 18334297561314702709
-13533116 47 15213012761800058944
-13668630 136 8646773305075559840
-13911987 19 17346312658008771197
-14028597 1 16805597024129496824
-14251764 18 16660366995739689614
-14598715 104 18342446024297273880
-14849402 71 17096100206911658772
-14856354 85 17822017544576771259
-14933364 13 18407763638179484268
-15021287 119 15864076476895210495
-15119646 104 14405194924184131100
-15183329 4 16081088195213423730
-15328684 2 17168413875426807464
-15352257 5 9367351435799197428
-15419008 47 18343018887383686000
-15716309 27 15357695288325868662
-1577012 14 17022624169753329556
-15849732 13 18272092707900028420
-17780758 139 17240486927309762131
-19377110 9 16660638540646413032
-20281389 69 18131633391897275338
-21033648 29 18272362075158229137
-21130935 74 17676203559659879562
-21150785 3 15482666888103664045
-21315759 40 16153430575168000802
-21792961 116 18130231459043351814
-21859007 373 18342451505108105572
-23081809 10 16660366995692327350
-23522609 53 16299253249278111190
-23559900 14 18118418254480467511
-23576562 1 17703210928245072445
-2838139 119 16343986905391885112
-328310 630 16558470889216790992
-3663271 9 17530962480124151152
-397830 11 18128538369670818746
-4073 2 17603877697406055274
-504843 32 16916780842162158958
-5758199 1 16877665673597165850
-58083652 198 15285642135236692006
-58260988 114 14057587720856614473
-58902169 19 14405182876769463736
-636775 72 18340207385070927073
-6669772 16 17417823802672724335
-6691757 9 17821455664803138067
-9953998 17 18201729479220527835
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-517.6
-23.83
-1.65
-1.45
-29.94
-0.64
-0.2
-5.12
-5.36
--3.77
--0.15
-1.58
--0.07
-2.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1156.746
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL373882.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL373882.sdf
deleted file mode 100644
index a5a808507cb99a0eac2d9688f163b103998d5ace..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL373882.sdf
+++ /dev/null
@@ -1,455 +0,0 @@
-16109001
-  -OEChem-10062121593D
-
- 73 76  0     1  0  0  0  0  0999 V2000
-   -7.3817    1.0150    1.3966 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0721   -0.9483    0.5284 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2237   -0.4771    2.4743 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7939   -4.9189   -0.8825 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7801   -2.8409    0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9470   -2.1492   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6739    1.9036   -1.2407 N   0  0  3  0  0  0  0  0  0  0  0  0
-    1.5488    4.5968   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9263   -0.8199   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3704   -0.7976   -2.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4358   -0.3972    1.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5334    0.2863    0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3273   -0.9398    3.8330 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3910   -0.2740    2.9396 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5812    2.4335   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8293    3.9000   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3053    4.5689    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8434    1.4267   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9649    0.0873   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5490    1.8828   -2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8935    2.3138   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1366   -0.3647    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1867    0.5225    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0651    1.8617    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6881    4.8513    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4868    5.6120   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4404    0.0392    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8928   -2.1843   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6259   -2.8825   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5797   -2.1813   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6409   -4.2352   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7705   -2.8329   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5498   -4.8870   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7554   -4.1858   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9723   -0.8957   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5897    0.1624   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5893    1.4012   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2215    0.0082    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9802    1.5417   -2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3900    0.4218   -3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0883   -0.5160    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0503    0.1232    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9305   -1.2317    3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4487    1.8492    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3574    2.3310   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7280    3.9678    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0663    4.4691   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0013    5.5763    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4436    3.9881    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4626    0.8525   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4248    2.3454   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6653    2.4350   -3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8177    3.3585   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3055   -1.3842    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8727    2.5674    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7772    4.0593    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6026    5.8137    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6251    4.8462    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7152    5.3805   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4320    5.6406   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2990    6.6153   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1237   -0.4170   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6134   -1.1426   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5377   -5.9402   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6798   -4.6986   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0547    2.2687   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9645    2.4986   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8991    0.4793   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1063    0.3335    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8144   -1.0317    4.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7369   -2.0502    3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5562   -1.5392    4.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3588   -0.3520    3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 28  2  0  0  0  0
-  6 32  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 62  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 40  2  0  0  0  0
- 11 38  2  0  0  0  0
- 11 41  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 42  2  0  0  0  0
- 13 41  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 70  1  0  0  0  0
- 14 41  2  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 53  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 54  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 25 58  1  0  0  0  0
- 26 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 32  2  0  0  0  0
- 30 63  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 36  2  0  0  0  0
- 36 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 66  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 42 69  1  0  0  0  0
- 43 71  1  0  0  0  0
- 43 72  1  0  0  0  0
- 43 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16109001
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-117
-82
-126
-96
-105
-110
-134
-23
-39
-75
-120
-50
-20
-77
-91
-98
-92
-13
-59
-40
-115
-116
-94
-106
-9
-70
-131
-107
-6
-125
-36
-28
-3
-10
-87
-129
-65
-55
-5
-60
-24
-84
-114
-52
-130
-71
-49
-78
-123
-90
-81
-4
-95
-44
-1
-58
-132
-47
-79
-67
-7
-46
-74
-127
-72
-35
-57
-111
-33
-85
-38
-8
-124
-43
-135
-64
-128
-63
-18
-88
-66
-16
-108
-45
-22
-53
-48
-21
-109
-27
-68
-93
-31
-62
-112
-80
-104
-102
-51
-37
-119
-41
-61
-12
-42
-14
-32
-15
-83
-100
-25
-34
-121
-101
-69
-86
-76
-56
-54
-19
-26
-103
-89
-17
-73
-29
-97
-113
-30
-11
-99
-133
-118
-122
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.34
-10 -0.62
-11 -0.62
-12 -0.62
-13 -0.87
-14 -0.62
-15 0.37
-17 0.27
-18 0.1
-19 0.12
-2 -0.34
-20 0.37
-21 -0.15
-22 -0.15
-23 -0.14
-24 -0.15
-25 0.27
-26 0.27
-27 1.16
-28 0.54
-29 0.09
-3 -0.34
-30 -0.15
-31 0.19
-32 0.08
-33 -0.15
-34 -0.15
-35 0.39
-37 -0.15
-38 0.62
-39 -0.15
-4 -0.19
-40 0.16
-41 0.72
-42 0.47
-43 0.37
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-6 -0.17
-62 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.84
-70 0.4
-8 -0.81
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 13 donor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-1 9 donor
-4 11 13 14 41 cation
-6 10 35 36 37 39 40 rings
-6 11 12 14 38 41 42 rings
-6 18 19 21 22 23 24 rings
-6 29 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00F5CDC900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-147.5394
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.943
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10908659 184 18335704918834004945
-10985338 15 17632577158842139879
-11136257 43 18333732403389623199
-12422481 6 18115019701923252566
-12758862 11 18128840615953385870
-12758862 65 18115323257859212561
-13726171 33 18052556640066191360
-14747282 125 18340192090190382112
-15297060 5 18127437676684462766
-15403338 16 16950276308793365371
-15406563 5 16153979146193258341
-15927050 60 17910129219808432933
-19315092 285 16877947092238356017
-19319366 153 17676772079837288400
-1979834 28 18337684013983693583
-20764821 26 18268701886706466004
-21033648 29 17988629840427209378
-22149856 69 18268732541032659563
-23559900 14 17830744153834128431
-57527358 35 15792010039224123844
-9961470 85 17619061729441977161
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-804.24
-12.64
-7
-3.05
-15.82
-2.44
--1.82
-1.33
--9.58
--1.61
-2.7
--4.18
--0.45
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1731.347
-
-> <PUBCHEM_SHAPE_VOLUME>
-443.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL374044.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL374044.sdf
deleted file mode 100644
index af4a11145110675e2dfa930184075e161d56decc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL374044.sdf
+++ /dev/null
@@ -1,318 +0,0 @@
-16125233
-  -OEChem-10062121593D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    8.6693   -0.5685    1.2961 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2271    0.0039    1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8731   -1.5771    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9478   -2.4794   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2928    0.4961   -0.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6055   -2.2622   -0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5819    0.2621   -0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0233   -0.4033    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2226    0.7470    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3830   -0.3115    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8082    0.6833   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8238   -1.7616   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8273    1.9541    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0057    0.8818    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9058    0.4040    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3435    0.9000   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1953    2.0182    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0744    0.5585   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5390    0.3416    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9766    0.8376   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8809    0.0496   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3594    0.2294   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2703   -0.0837   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9895    0.1245   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0531   -0.2337    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4425   -0.3668    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3338   -0.4419    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4543   -0.0019   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2349    2.8633    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0683    0.9298    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2528    0.2318    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0334    1.1180   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6399    2.9680    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8287   -1.8916    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0936    0.1201    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6286    1.0083   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5545    0.6651   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7499   -1.7234   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4904   -3.2443   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8538    0.3472   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5384    0.4633   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2477   -0.3090    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4697   -0.6626    2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0200    0.9130   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1101   -0.8666   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1611    0.0062   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 18  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16125233
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-30
-8
-13
-28
-4
-18
-17
-12
-16
-27
-7
-15
-2
-21
-20
-29
-3
-23
-19
-9
-26
-6
-25
-11
-5
-24
-10
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 -0.15
-12 0.37
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.12
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.12
-22 0.69
-23 -0.14
-24 -0.15
-25 -0.15
-26 0.19
-27 -0.15
-28 0.14
-29 0.15
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.71
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-5 -0.55
-6 -0.88
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-1 7 donor
-3 4 6 12 cation
-5 3 4 8 10 12 rings
-6 11 15 16 18 19 20 rings
-6 21 23 24 25 26 27 rings
-6 8 9 10 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-00F60D3100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.6263
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17274818069569045576
-10076449 9 12612757913494532597
-10299344 5 18186522103182509944
-10319926 262 18201994456567990961
-11135926 11 18334569114585306559
-11315181 36 18335423478639057597
-11524674 6 17632294601111301415
-12091667 2 17022904536692158189
-12166972 35 18113901580761800588
-12236239 1 18113902684725962373
-12516196 113 18113898260883566124
-13885169 127 18272655623145687777
-14068700 675 18334015003490139404
-14251764 18 17894633651956061176
-14344974 204 17630321063628753527
-14840074 17 17240759588386002947
-14849402 71 18263085569060737884
-14856354 85 18411421726450535191
-15021287 119 17821736035382637013
-15119646 104 17749387036308593082
-15183329 4 17022617589742262538
-15301273 46 17703793600677182660
-15348495 7 17631725092520661850
-15352257 5 18412545388632580254
-15419008 47 17560797706590740408
-15419008 91 17988628684775383248
-15510794 2 17918277537658368574
-15716309 27 17822010899913782396
-1577012 14 17967533454599618760
-15849732 13 17489869328216279748
-17093844 174 17561079203305224937
-17780758 139 18411135832200467933
-20105231 36 17203615895783516246
-21150785 3 14996281435783730574
-21267235 1 16009036051346777372
-21315759 40 18186522086134756464
-21792961 116 16773804641475452220
-220451 1 18260827081850025458
-22224240 67 18261109673776761058
-23035841 295 18334294275073974951
-23081809 10 17967820456951599012
-23389318 12 17313104194077573502
-23516275 137 18192450583638411354
-23522609 53 17824570550241619724
-23559900 14 18130787863371707529
-397830 11 17631159956587051610
-4325135 7 18186521003375684614
-4339292 15 17845927533572709183
-44389302 135 18188479174600632778
-4938544 92 18338233757324623437
-5219985 9 17894351077368107332
-5265222 85 18129665334333729830
-54039377 194 17677340545405015515
-58260988 114 16806469049352280435
-5969126 39 16660637445240024813
-6691757 9 18341900680664356515
-68570916 9 18269833280430400476
-9953998 17 18202283598404183577
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.18
-26.69
-1.6
-1.35
-34.91
-0.66
-0.07
-4.25
--3.89
--4.67
-0.06
-1.93
--0.15
--1.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1198.754
-
-> <PUBCHEM_SHAPE_VOLUME>
-287.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL374581.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL374581.sdf
deleted file mode 100644
index 078967f0b7e2ed1842c31260875873c8631c63e1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL374581.sdf
+++ /dev/null
@@ -1,277 +0,0 @@
-16105503
-  -OEChem-10062121593D
-
- 41 46  0     0  0  0  0  0  0999 V2000
-   -2.2798   -3.1580    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7675    2.0109   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0228   -3.4970    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5889    1.1013   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3770   -0.0912   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6872   -1.3041   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8265    1.0078   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5247   -0.2027   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7240   -1.3494    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2943    2.4410   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8627    0.0541   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5433    2.3925    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2158   -2.7033    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4412    1.2664    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9288    0.1107   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0398    1.5010   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1385   -2.7486    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7452   -0.9256   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8338    1.4370    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1289   -0.6349   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2670    2.1757   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1332   -0.7455   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6778    0.4287   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3658    0.0231   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4320    1.4099   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5566    2.6908   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6368    3.2329    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2769    2.2331    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0638    3.3548    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6956   -3.0440   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8538   -2.8496    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5531    2.9970   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0315   -4.5057    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3864   -1.8490   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2629    2.3635    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1258   -1.7177    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3142    3.2588   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7864   -1.5281   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7545    0.5647   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2826   -0.5600   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3998    1.9037   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4  5  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16105503
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.57
-10 0.14
-12 0.14
-13 0.44
-14 -0.14
-16 -0.15
-17 0.54
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-3 -0.73
-32 0.27
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.14
-40 0.15
-41 0.15
-6 -0.14
-7 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-5 2 7 8 15 16 rings
-5 3 6 9 13 17 rings
-6 11 14 18 19 22 23 rings
-6 15 16 20 21 24 25 rings
-6 4 5 10 11 12 14 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00F5C01F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-73.7497
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.045
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18335424534452114868
-10319926 262 18197197339603625592
-10411042 1 17834109032777240087
-10693767 8 17914886548280827655
-10906281 52 18200897122446721500
-10967382 1 18338234868960919463
-1100329 8 18338517546486430984
-11112241 14 16771802589499051568
-11370993 70 18410852179105626025
-11578080 2 16556763429374185450
-12011746 2 18409168792174698444
-12035758 1 18411420639533639712
-12236239 1 17632577128486588141
-12403259 415 18408597054739938093
-12592029 89 18336544923841765106
-12788726 201 17988647337923468016
-12838862 33 18337934736593884805
-13140716 1 18265897045470816803
-13402501 40 18411983546579722020
-13544592 145 18342747295363112638
-138480 1 17689996735140092531
-14787075 74 18201714076728916453
-14790565 3 18409736135869808980
-15042514 8 18191309492990683443
-15099037 51 18410857659373138932
-15131766 46 16082791450504769420
-15196674 1 18411699880832145140
-15209289 33 18413107259968422285
-15927050 60 18410009940462567114
-1601671 61 18335420119209773620
-16728300 4 17245239939941028314
-18681886 176 18408880767325914768
-19591789 44 18337953364156665214
-20028762 73 18201714085219125167
-21033648 29 18337939139020214097
-21236236 1 18340768251526736295
-21267235 1 18411989061101543093
-21279426 13 18268431235342526012
-21781051 124 17969809503930877019
-21796203 349 16969175560960987275
-21859007 373 17897700146699866668
-22182313 1 18267328519501088791
-22393880 68 18340761551472356125
-23227448 37 18341893034430670519
-23402539 116 18342170081211488605
-23558518 356 17828481697905537280
-23559900 14 18343301505142781176
-3004659 81 18334299717889562278
-3178227 256 18336560360513532609
-335352 9 18410856560214822430
-338550 245 18262242230202450052
-34934 24 18410007758892467466
-350125 39 18337678632278596305
-3680242 22 18336543794761368434
-38695281 34 18131632253588888039
-404807 14 15189138858987364726
-484989 97 18265614471758360391
-495365 180 17346306142569847896
-5104073 3 18411136918014947801
-5265222 85 18264502848438516948
-59755656 215 18336262354186567861
-6138700 20 18339645512889767006
-9709674 26 18269835487763742780
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.66
-10.95
-3.35
-0.68
-0.1
-2.17
-0
--4.45
-0.65
--0.68
--0.42
-0.22
--0.04
-0.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1161.121
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL375284.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL375284.sdf
deleted file mode 100644
index 52368155b794899cbed81c283202e2e033a7a56c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL375284.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-16125042
-  -OEChem-10062121593D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    2.3923   -0.2230    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6422   -1.7301   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6916   -2.5698   -0.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5006    0.4971   -0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7857    0.2439   -0.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0365    0.6210    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8129   -0.5236   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6171    0.5898   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1804   -0.4853    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6725    1.7682    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7357    0.1992    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1259    0.9492   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8343    0.6479    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5801   -1.8324   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1279    0.5279   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0478    1.7794    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3632    0.1683    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7535    0.9184   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0742   -0.0238   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4701   -0.1225   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5491    0.1340    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2004    0.1427   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2176   -0.4553    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6138   -0.5541    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4875   -0.7205    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6745    0.0534   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0984    2.6706    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1032   -0.0842    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7993    1.2557   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9024    0.6547    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6468   -2.2812   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5169    2.6832    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5943   -2.0703   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2522   -0.1451    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3847    1.2011   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7820    0.7725   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0895    0.4770   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7626    0.5537   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3975   -0.6086    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5975   -0.7661    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6006   -1.0573    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8771   -0.8681   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5310    0.8705   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5573    0.3032   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 16  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16125042
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-27
-29
-13
-9
-30
-17
-4
-16
-8
-15
-21
-14
-3
-32
-6
-23
-20
-10
-31
-28
-19
-7
-11
-26
-12
-25
-5
-2
-24
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.14
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 0.3
-20 -0.14
-21 0.69
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.14
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-5 -0.55
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 2 3 7 9 14 rings
-6 19 20 22 23 24 25 rings
-6 6 7 9 10 13 16 rings
-6 8 11 12 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00F60C7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.4829
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.812
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17131827686114735168
-10299344 5 18260831492749698874
-10319926 262 18131343129296151793
-11315181 36 18409168823009764969
-11524674 6 17704069620587102807
-12091667 2 17313105237686067261
-12166972 35 18260548944090050572
-12236239 1 18187366549782806701
-12516196 113 18259983769533051700
-13288520 33 18408884053787655773
-13533116 47 17530959151967537176
-13885169 127 18202005404012392640
-14068700 675 18407761447441078708
-14251764 18 18040436590412130336
-14251764 46 18343303652531353645
-14344974 204 17416680456756743311
-14849402 71 18263086664256286332
-14856354 85 18413390951786424975
-14933364 13 17846498132340560304
-15021287 119 18040159522045907805
-15119646 104 17895189970422371482
-15183329 4 17458340853669408386
-15301273 46 17632860807039737788
-15348495 7 17489297650456374290
-15352257 5 18341895165172734326
-15419008 47 17274818026540921552
-15419008 91 17845919767760602968
-15716309 27 17967250879721013472
-1577012 14 18113336388766001882
-15849732 13 17275103925307351212
-17093844 174 17346594171576922673
-17780758 139 18412543211405310293
-20105231 36 16845299349926609254
-21150785 3 15430035474411747486
-21267235 1 16515409530196393668
-21315759 40 18261112955010449160
-21792961 116 16486981640207261180
-220451 1 18334574620817249826
-22224240 67 18333730222121145282
-23035841 295 18334575745834865611
-23081809 10 18113343015647643836
-23389318 12 17530964726561105470
-23516275 137 18197237870219396714
-23522609 53 17970093113248507996
-23559900 14 18131067143657046785
-328311 84 16773801390211479238
-34797466 226 18041287591543769934
-397830 11 17488731419353628282
-4325135 7 18333169466157533910
-437795 51 17203336589791832934
-44389302 135 18263071138677395418
-444735 82 10954040195165656398
-4938544 92 18339922607174305293
-5219985 9 17967813847155556620
-54039377 194 17968383472290119507
-58260988 114 17024049206370833443
-5969126 39 16950556671299544717
-6691757 9 18343588431039385923
-9953998 17 17917713500814165281
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.27
-25.76
-1.49
-1.33
-30.14
-0.57
--0.05
-4.88
--1.56
--3.71
-0.17
-1.24
--0.07
--2.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1131.327
-
-> <PUBCHEM_SHAPE_VOLUME>
-273.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL376967.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL376967.sdf
deleted file mode 100644
index 00517023db9723282766a361dbf820b09101792d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL376967.sdf
+++ /dev/null
@@ -1,563 +0,0 @@
-44410954
-  -OEChem-10062121593D
-
- 61 63  0     1  0  0  0  0  0999 V2000
-   -6.9122   -3.1521   -1.4479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4007   -1.7390   -2.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0148    2.1002   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6012   -2.1896    3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9944   -0.7875    0.2605 N   0  0  1  0  0  0  0  0  0  0  0  0
-    6.3047   -1.4383   -1.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3134    0.0595    2.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3923    3.8247    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0558    0.1070   -0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3153    2.3926   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3175   -1.4756    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.1370   -1.5705   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0610   -0.5394   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1563   -0.6599   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1554    0.6149   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1843   -2.9614    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2222    0.4201   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6696    1.8818   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1350   -1.2721    2.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0843    1.5002   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5770    2.7845   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8058    2.9510   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4568   -0.5667   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9754   -2.1848   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4703    1.3732   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7169    3.5723    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4541    3.4303   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2476   -0.4892   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9079   -1.4165   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7713   -0.1519    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0920   -2.0066   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9553   -0.7419    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6158   -1.6692    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3271   -1.0518    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8137   -2.3756   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6723   -2.0375    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4881   -1.4333   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5959   -0.2756   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4817    0.0775   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7279   -0.0851   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1250   -3.5218    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5515   -3.4244    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6888   -3.1665    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6083   -0.5782   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1577    3.9586    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7456   -0.0498   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2542    0.1862   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3275   -1.1545   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1986   -2.9346   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8514   -2.7437   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6490   -1.5285   -3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9279    0.8048    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8442    0.3380    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6444   -0.3685   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3684    4.4142    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5486    3.4195   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1767    3.7519    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1184    4.1311   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2688    0.5567    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3615   -0.4818    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5372   -2.1213    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 52  1  0  0  0  0
-  7 53  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 26  2  0  0  0  0
-  9 25  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 25  2  0  0  0  0
- 10 26  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
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- 12 36  1  0  0  0  0
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- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 22  2  0  0  0  0
- 20 21  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 27 58  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 33  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410954
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-135
-191
-243
-124
-149
-261
-99
-236
-8
-115
-26
-148
-190
-127
-156
-241
-139
-234
-177
-202
-33
-235
-87
-53
-206
-77
-212
-229
-153
-43
-213
-72
-10
-264
-220
-70
-166
-79
-165
-260
-59
-17
-201
-265
-174
-258
-90
-209
-113
-178
-134
-155
-252
-128
-198
-141
-92
-248
-218
-262
-27
-114
-94
-126
-137
-203
-180
-66
-9
-186
-20
-32
-211
-131
-193
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-200
-84
-133
-56
-172
-91
-233
-88
-101
-110
-6
-71
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-89
-197
-169
-187
-106
-232
-55
-246
-83
-175
-179
-250
-162
-143
-249
-227
-46
-207
-96
-219
-242
-111
-160
-217
-161
-254
-239
-86
-122
-68
-163
-41
-167
-255
-238
-67
-49
-40
-13
-240
-76
-69
-245
-225
-228
-140
-215
-28
-182
-125
-109
-57
-158
-204
-107
-154
-144
-136
-74
-103
-147
-60
-65
-168
-257
-62
-251
-18
-105
-78
-256
-221
-64
-104
-192
-22
-224
-81
-4
-196
-151
-150
-194
-226
-75
-244
-231
-173
-45
-3
-38
-118
-132
-189
-210
-12
-188
-50
-61
-34
-176
-47
-195
-63
-199
-181
-146
-142
-223
-24
-164
-120
-36
-35
-152
-145
-185
-16
-117
-253
-37
-129
-93
-42
-108
-30
-216
-157
-25
-130
-80
-7
-119
-170
-97
-171
-44
-73
-31
-29
-85
-15
-102
-123
-222
-247
-116
-112
-48
-95
-121
-183
-54
-58
-208
-14
-82
-205
-39
-19
-138
-214
-98
-184
-230
-51
-2
-21
-11
-5
-100
-263
-52
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.33
-12 0.27
-13 0.41
-14 0.27
-15 -0.14
-17 -0.15
-18 0.08
-19 0.57
-2 -0.19
-21 0.31
-22 -0.15
-23 0.27
-24 0.27
-25 0.41
-26 0.47
-27 0.28
-28 0.1
-29 0.19
-3 -0.36
-30 -0.15
-31 0.18
-32 -0.15
-33 -0.15
-4 -0.57
-44 0.15
-45 0.15
-5 -0.81
-52 0.37
-53 0.37
-54 0.4
-55 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 26 cation
-3 9 10 25 cation
-6 15 17 18 20 21 22 rings
-6 28 29 30 31 32 33 rings
-6 8 10 20 21 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.5691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 18334013929884771042
-10622 236 17823684275102279803
-11991303 11 17753320981976820245
-12107183 9 18199766782287415833
-12422481 6 17704352169674168279
-12553582 1 18409724067464939527
-12788726 201 18261111833628593315
-13631057 29 18335145254409141284
-13673619 4 17632581522385708382
-13690498 29 18336270050356635981
-14117953 113 18201717337321297103
-14251740 57 18272929466023405739
-14767858 380 18041011635072845302
-14931854 50 17822011995125635795
-15001296 14 18263640838999950406
-15721738 202 18060144232686576712
-15776043 110 18265357035935113809
-17492 89 18410569552792693933
-19319366 153 17971469851828677261
-19841028 212 18196085763339653823
-20028762 73 18272933851454878991
-20775530 9 18260265248656971781
-208703 8 18342457088655177127
-21033648 29 17129841852003519192
-21421861 104 18408602586926509545
-21703447 108 18337098064317443385
-21774942 28 12468627335712631094
-21796203 349 18050606020728406185
-23522609 53 17909871817618059493
-23559900 14 18271802359373866516
-3004659 81 18260544546127214687
-345986 75 18272372010209226833
-404807 78 16444771538349948123
-463206 1 18263081192456758603
-57527295 17 17894905214311640387
-6058803 2 17535469215404773184
-6823239 73 18201431421026550904
-70251023 43 18412552006970870280
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-632.1
-17.35
-4.39
-2.15
-6.73
-3.37
--1.51
--17.17
-5.82
-1.08
-0.31
--2.81
--2.16
--1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1337.356
-
-> <PUBCHEM_SHAPE_VOLUME>
-357.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL377383.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL377383.sdf
deleted file mode 100644
index f26761e1e82efc1bedbab538f7100927d02dd2b2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL377383.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-16007116
-  -OEChem-10062121593D
-
- 43 44  0     0  0  0  0  0  0999 V2000
-   -5.9524    0.1811   -1.7327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.7129    0.2464   -1.2033 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4342    1.4527   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4118   -1.0309   -1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0601    1.9863   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5891   -2.3892    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3272   -0.1385    1.6885 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5695    0.3709    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8654   -2.6431   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1028   -0.1394    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3234    0.0981   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9149   -0.2664    2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6436   -1.2731    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6722    1.1130    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7540   -1.1544    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7826    1.2317    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0215    0.5100   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9844   -1.2278    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2407   -0.9259    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9405   -1.9540   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1094   -1.6159   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7114    0.6612   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5092   -0.2857   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1876    2.8935    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7270    4.2993    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9270    0.5128    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9335   -1.2272    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2124   -2.2557    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2579    2.0044    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1554   -2.0495   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2048    2.2180    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7188    0.7917    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4083   -0.3520   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8463    0.6162   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4235    1.4232   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6157   -2.9872   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1850    2.8479   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1293    2.6509    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5569   -3.6043   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7184   -2.4138   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0788    5.0250    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8067    4.5665   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7341    4.3751    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2  3  2  0  0  0  0
-  2  4  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 24  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16007116
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-67
-93
-6
-42
-61
-21
-84
-59
-49
-64
-114
-7
-109
-110
-92
-71
-30
-5
-57
-66
-106
-28
-39
-23
-105
-11
-100
-85
-107
-37
-77
-115
-98
-31
-118
-27
-19
-43
-70
-72
-14
-48
-32
-103
-25
-40
-47
-9
-56
-36
-86
-97
-26
-82
-99
-18
-55
-51
-60
-104
-113
-52
-8
-88
-62
-112
-3
-13
-73
-17
-22
-111
-45
-33
-34
-83
-20
-79
-108
-58
-101
-63
-2
-78
-29
-81
-50
-68
-76
-117
-4
-12
-65
-94
-95
-10
-74
-102
-16
-46
-53
-89
-41
-54
-80
-91
-35
-15
-87
-116
-90
-75
-38
-24
-44
-69
-96
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.14
-11 -0.01
-12 0.44
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.11
-18 0.54
-19 0.4
-2 1.2
-20 -0.15
-21 0.1
-22 0.39
-23 0.18
-24 0.28
-28 0.15
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.37
-36 0.15
-39 0.4
-4 -0.65
-40 0.4
-5 -0.36
-6 -0.57
-7 -0.73
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-6 10 11 13 14 15 16 rings
-6 8 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00F43FCC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.549
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.815
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18263342794561268329
-10670039 82 18334854978802107756
-10871710 139 18187923933501304133
-11049842 53 18051394185434379659
-12954195 1 18130784530450621177
-13690498 29 18130506422164034599
-13782708 43 16916492779285766799
-14187579 7 18410298050910341104
-14251757 5 18270965635156553153
-14341114 328 9655577443894842218
-14840074 17 17240485771594450797
-14848178 5 16200161963154223310
-14910302 57 17631717379044357919
-15003188 33 18338800005485477530
-15163728 17 18263372399312156691
-15183329 4 18411700959406974138
-15188451 53 11455888079332085055
-15348495 7 11097855207506786548
-15575132 122 17969492728924143245
-16994733 274 15575532697792111431
-17870717 6 18059855082429312375
-1813 80 13829854672401846403
-19377110 9 11167930373632727410
-193927 3 15984831458091479338
-20645477 70 16271633568569891762
-21033648 29 13407077046191597444
-21033650 10 18411984641606485632
-21315763 76 17023179474622863900
-22122407 14 15936683762349040285
-221357 26 18272926141882353169
-22393880 68 18201998828860554730
-23198884 109 18334297569614701246
-23559900 14 18200584921126145921
-2838139 119 17748824129378275164
-312425 54 9007068946056113772
-314194 84 14549017693738228018
-3472631 163 16950562207401917398
-351380 3 13614527380670490716
-3610482 184 18262252035533886341
-38570 142 17823431396048980440
-392239 28 9223221945186132398
-46194498 28 17774437308450484216
-474 4 17167859759703317579
-59682541 52 18410570657243465206
-633830 44 17532375270471095011
-6608658 132 18187359892257119749
-7970288 3 14979955908203213271
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-481.79
-15.67
-3.03
-2.03
-10.32
-2.85
--0.39
-2.4
--11.58
--5.46
-0.15
-1.82
--0.24
--1.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-996.151
-
-> <PUBCHEM_SHAPE_VOLUME>
-277.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL377408.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL377408.sdf
deleted file mode 100644
index f0f00d4a771c67c7d3129a6dedd896a6dd71ff31..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL377408.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-11846125
-  -OEChem-10062121593D
-
- 43 44  0     0  0  0  0  0  0999 V2000
-    3.3447   -0.7328    1.7533 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6387    0.1277    2.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0278   -1.3374    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8302    2.0962    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1929   -2.9437   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7395   -0.8516   -0.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5264   -1.9631    1.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6402    0.1835   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1555   -2.1255   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2631    1.2391    0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0726   -0.1680   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6918    0.1574    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0895   -1.2889   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3687    0.5577   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6071    1.2087    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2839    1.6090   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9032    1.9345   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3402   -1.7360   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6518   -1.1431   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7705   -1.9458   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9860   -1.3336   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8399    0.7433    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0300    0.0361    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5691    2.7484    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7611    4.2272    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2633    0.7006    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0904   -1.6664   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3512   -2.1838   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8933    0.3190   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1088    1.4773    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5653    0.1363   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5143    2.1744   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6170    2.7521   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7187   -3.0136   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3087   -1.9191    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2072   -2.9180    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8824    2.3406    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1377    2.6177   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0944   -3.1199   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0547   -1.7117    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8083    4.7612    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4518    4.6609   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2010    4.3909    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 12  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 19  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 26  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11846125
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-181
-78
-96
-135
-188
-160
-134
-16
-156
-176
-139
-166
-173
-38
-115
-152
-97
-104
-142
-174
-54
-93
-75
-148
-130
-26
-113
-60
-143
-151
-20
-168
-146
-185
-122
-159
-154
-69
-128
-95
-140
-19
-106
-182
-92
-86
-109
-63
-64
-119
-105
-35
-186
-21
-114
-133
-178
-153
-177
-82
-136
-42
-116
-90
-183
-118
-8
-74
-123
-110
-158
-36
-99
-57
-167
-40
-66
-107
-171
-85
-25
-144
-124
-79
-137
-91
-138
-131
-43
-84
-169
-67
-39
-88
-3
-170
-103
-77
-165
-98
-34
-65
-48
-59
-58
-157
-71
-73
-164
-126
-76
-24
-5
-117
-149
-161
-22
-81
-30
-111
-29
-53
-175
-87
-150
-121
-184
-162
-89
-52
-51
-147
-7
-132
-62
-72
-112
-17
-120
-125
-2
-102
-127
-47
-50
-23
-28
-141
-12
-101
-83
-14
-172
-68
-37
-4
-56
-70
-187
-44
-94
-100
-45
-80
-179
-155
-49
-32
-41
-33
-15
-108
-145
-11
-31
-6
-129
-163
-180
-55
-10
-27
-46
-9
-13
-61
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.45
-10 -0.56
-11 -0.14
-12 -0.01
-13 0.44
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.54
-19 0.4
-2 -0.65
-20 -0.15
-21 0.1
-22 0.39
-23 0.07
-24 0.28
-26 0.48
-29 0.15
-3 -0.65
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.42
-36 0.42
-39 0.4
-4 -0.36
-40 0.4
-5 -0.57
-6 -0.73
-7 -0.98
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 acceptor
-1 9 cation
-1 9 donor
-6 11 12 14 15 16 17 rings
-6 8 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B4C1ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5938
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.966
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16125821967592217528
-10498660 4 18342464746001194653
-10670039 82 18340219539516418060
-10906281 52 18340778048953390561
-11595378 159 18335134297799830620
-12107183 9 17829601761009847330
-12236239 1 18187082888345995622
-12596602 18 17822014258525317546
-12788726 201 18337962203263359481
-13402501 40 17917430977444012968
-13533116 47 16877946001269034379
-13583140 156 17096371811794747687
-13726171 33 18272101491177695320
-13965767 371 17970916557384302444
-14341114 328 18260547827223752931
-14739800 52 18267573784346680776
-14790565 3 17910691865073136961
-14840074 17 18337127708534959769
-15142526 21 17317616722958062508
-19377110 9 17895481435603743219
-20511986 3 18114735044375775957
-20715895 44 17827624869347946485
-21033648 29 17346319336213892131
-23559900 14 18199193879945671615
-341906 21 18413668023793902982
-34797466 226 15626216940710184927
-350125 39 18269563749552141830
-3633792 109 17459167690877826847
-3680242 22 18335990778924903585
-38570 142 17532679986507459052
-4340502 62 17022910085288562979
-474 4 17459475635853215516
-5104073 3 18261118469601128395
-7097593 13 17682106682458882834
-7808743 9 18199467839098053934
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-490.54
-12.57
-3.33
-1.74
-5.28
-2.46
--0.66
-2.45
--1.38
-2.05
--0.07
--3.45
--0.24
--2.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1031.797
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL377734.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL377734.sdf
deleted file mode 100644
index 0c00bfb4f12c0e326eac8b642bcc0f85cc513713..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL377734.sdf
+++ /dev/null
@@ -1,460 +0,0 @@
-11632737
-  -OEChem-10062121593D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    2.5528    0.5341   -1.2263 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8656   -1.7184   -0.2463 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4653   -3.4272   -0.0209 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5878    2.0278   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2307    0.7391    0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4047   -0.8577    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8567    0.4323    1.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1972    0.5353   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6766    0.3028    0.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2261    1.7731    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1071    2.0578   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6783    1.4294    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9530    0.9338   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0445   -0.2017   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6691    0.0113    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5456   -1.5015   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7950   -1.0754    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6716   -2.5883   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2962   -2.3752   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1737    0.4482    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6784    0.4554    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5093    0.4086    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9981    0.4975   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5109    0.3850   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5467    0.3323   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8399    0.1849   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0527    0.0965    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9476    0.1602    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9045    2.6210    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3588    3.0913   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0140    1.4364   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9688    0.3874    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3154    2.0403    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4790   -0.1609    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3046    1.0326    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0618   -3.6001   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1932   -1.6768    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1549    1.0608   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1767    0.9557    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2041    0.3553    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1741    0.6278   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3762    0.4014   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6804    0.1391   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0521   -0.0185    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0598    0.0960    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 40  1  0  0  0  0
- 24 25  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11632737
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-126
-136
-56
-125
-162
-77
-50
-178
-123
-58
-151
-60
-3
-57
-157
-54
-152
-26
-13
-171
-161
-176
-2
-9
-160
-163
-174
-158
-75
-127
-168
-86
-147
-179
-107
-172
-35
-142
-164
-59
-81
-22
-154
-145
-101
-88
-10
-33
-53
-175
-85
-15
-149
-45
-177
-70
-28
-135
-61
-144
-83
-159
-143
-20
-113
-84
-42
-51
-66
-18
-146
-103
-16
-44
-30
-132
-167
-115
-71
-133
-47
-64
-97
-112
-165
-27
-124
-94
-29
-46
-108
-114
-100
-110
-34
-39
-138
-109
-36
-74
-95
-8
-89
-65
-173
-139
-49
-5
-78
-130
-12
-82
-121
-76
-120
-156
-79
-148
-96
-41
-105
-134
-52
-19
-87
-48
-169
-141
-32
-91
-129
-63
-69
-170
-62
-150
-92
-106
-23
-72
-117
-119
-17
-7
-14
-38
-131
-4
-137
-80
-25
-122
-6
-166
-93
-153
-43
-116
-24
-104
-98
-55
-118
-128
-73
-67
-90
-102
-155
-31
-11
-99
-21
-140
-40
-111
-37
-68
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 0.05
-11 -0.2
-12 -0.2
-13 0.54
-14 0.09
-15 -0.15
-16 0.19
-17 0.1
-18 -0.15
-19 0.19
-2 -0.19
-20 0.55
-21 -0.14
-22 0.08
-23 0.46
-24 0.41
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.16
-29 0.1
-3 -0.19
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.37
-35 0.15
-36 0.15
-37 0.4
-4 -0.57
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.58
-6 -0.87
-7 -0.57
-8 -0.58
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 8 donor
-1 9 acceptor
-3 7 8 23 cation
-5 1 7 21 22 23 rings
-6 14 15 16 17 18 19 rings
-6 9 24 25 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B1806100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.746
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18040999514949338385
-10165383 225 18411982430595249697
-10299344 5 17894629266942145098
-10411042 1 17906453583045932479
-106641 1 14996291318804444905
-10670039 82 18408036330058857439
-10674148 151 18335699464483774496
-10904742 90 18186520990654319811
-11135926 11 18113606881596427490
-11211813 128 11458423531381159360
-11524674 6 17632296821952336790
-11719270 70 17988928882126083494
-11796584 16 18342178904024289278
-12089408 11 18113899386264769574
-12144603 126 17967538995835645628
-12236239 1 17894630387917988364
-12758862 11 17988640813477580048
-12838862 33 18337942420997278709
-13885169 127 18413671314392914420
-14150022 121 13623521326041707983
-14150023 24 18186516575692112379
-14251764 18 18187362133934012243
-14251764 46 18409167701216335076
-14294032 229 18261956219725405244
-14344974 52 17632569471192967053
-14429380 56 14764340562201479000
-15065858 18 17775001307003354870
-15119646 104 17749382656069705066
-15183329 4 17313096489154163826
-15419008 47 17632854222876642144
-15419008 91 18058714897841526128
-15461852 350 17703784856060302573
-15510794 2 17632579357294813102
-1577012 14 18187639206648521851
-16087824 20 18337391531433850397
-17093844 174 18272651281002362547
-18335252 98 11458421328400507464
-20105231 36 13912322370245094128
-23424782 7 11386362634913995472
-23522609 53 17531828899946349132
-23559900 14 18060134375251205792
-249057 3 18411138047575904780
-3178227 256 14996286925068634196
-335352 9 18412260641001209053
-3633792 109 14692576493979976981
-4073 2 18115028644936667658
-4461854 278 11386376915486050657
-59682541 35 11674885502195727612
-5969126 39 14836412406097013026
-6691757 9 18411986871522842659
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-534.75
-30.34
-2.19
-1.06
-23.35
-1.77
--0.02
--14.06
--0.33
--6.15
-0.17
-1.81
--0.23
--0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1144.975
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL377772.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL377772.sdf
deleted file mode 100644
index fb6d0aa81e6abcd6d0a645a959c380acf18eaada..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL377772.sdf
+++ /dev/null
@@ -1,479 +0,0 @@
-44410959
-  -OEChem-10062121593D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-    6.5869   -3.3680   -1.3234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1593   -1.8268   -2.0024 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6343   -2.7037   -0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1027    2.3296   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9419   -0.8431    0.3515 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.7396   -0.8168   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3694    3.8380    0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8718    0.0578   -0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2278    2.3212    0.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1617   -1.6101    0.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.4188   -2.3433    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0580   -2.4350    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0876   -1.7631    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3441   -0.7376   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2710   -0.3534   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3098    0.7627   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6106   -1.5415   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7693    2.0484   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0569    0.5036   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9633    1.5382   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8617    3.0721    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5114    2.8409    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3413    1.3462   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4847    3.6745   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6807    3.5240    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0254   -0.6004    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6567   -1.5467   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5399   -0.3060    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8025   -2.1988   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6855   -0.9582    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3169   -1.9046    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9637   -2.3584   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8361   -3.3411    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1145   -1.7998    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0882   -1.9030    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7729   -3.4726    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2932   -1.2457    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6289   -2.5224    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1520   -0.2221   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5112    0.0381    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9927    0.0485   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7664   -1.1638   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3977   -0.5093   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1701    4.0919    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7019    0.1468    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6624   -1.2305   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4541   -0.3863   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5775    3.7159   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1022    4.3701   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2116    3.9685    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3667    4.3315    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0589    0.4164    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0843   -0.7317    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2085   -2.4052    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 45  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 44  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410959
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-158
-141
-119
-148
-50
-139
-176
-112
-182
-172
-9
-99
-40
-89
-179
-184
-135
-162
-129
-173
-32
-101
-64
-96
-97
-168
-10
-185
-146
-133
-174
-36
-120
-140
-147
-193
-190
-111
-33
-163
-19
-4
-110
-98
-165
-73
-75
-83
-62
-43
-134
-154
-152
-188
-102
-24
-171
-115
-84
-34
-91
-60
-93
-164
-106
-149
-78
-13
-143
-55
-16
-57
-65
-192
-92
-167
-161
-81
-86
-160
-53
-138
-151
-41
-170
-88
-108
-103
-144
-71
-100
-175
-157
-155
-6
-85
-124
-118
-186
-177
-94
-107
-59
-7
-113
-166
-79
-35
-142
-105
-130
-123
-150
-95
-31
-90
-69
-169
-187
-5
-132
-191
-44
-74
-126
-47
-61
-178
-183
-29
-8
-77
-189
-20
-38
-56
-12
-125
-180
-153
-11
-87
-145
-28
-80
-39
-156
-45
-42
-18
-114
-46
-121
-70
-17
-63
-23
-52
-82
-15
-104
-117
-49
-22
-48
-51
-72
-68
-14
-25
-116
-3
-26
-127
-128
-27
-109
-159
-58
-137
-37
-66
-21
-54
-76
-30
-181
-131
-2
-67
-136
-122
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.27
-13 0.27
-14 0.06
-15 0.41
-16 -0.14
-17 0.57
-18 0.08
-19 -0.15
-2 -0.19
-21 -0.15
-22 0.31
-23 0.41
-24 0.28
-25 0.47
-26 0.1
-27 0.19
-28 -0.15
-29 0.18
-3 -0.57
-30 -0.15
-31 -0.15
-4 -0.36
-43 0.15
-44 0.15
-45 0.37
-46 0.37
-47 0.4
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 25 cation
-3 8 9 23 cation
-5 5 10 11 12 13 rings
-6 16 18 19 20 21 22 rings
-6 26 27 28 29 30 31 rings
-6 7 9 20 22 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.216
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410854360675660764
-10411042 1 18412545388479066836
-11578080 2 8574713520277646901
-117089 54 18340497647344802398
-11828532 37 18041848444594152987
-12107183 9 18271257023613660745
-12760667 363 18408041810384619907
-13140716 1 18411697656430034736
-13533116 47 18338232786112920473
-13540713 4 18339060640975562628
-1361 87 17822589298907389834
-14725015 67 18335974311730179451
-14866123 147 18335987450673331073
-14931854 50 17822006467465952154
-15042514 8 18339360756099489509
-15351339 4 17896592895208376458
-15510800 12 18341890749967212798
-15927050 60 17904761086150623033
-17138139 8 17676207953685522130
-17492 89 18413387644229466988
-20028762 73 18343581854163392559
-21130935 74 18197500830472282211
-21279426 13 18261099791194241029
-21307412 95 18124316004369946324
-21703447 108 18337100272041104824
-22889206 1 17482537990493028281
-23536364 44 18188755190193069277
-23559900 14 17896320388586829709
-23569943 247 18408037408444861235
-23576562 1 17967821504860972748
-24893992 56 18187364360309523203
-255183 451 18411985762999281012
-3004659 81 17894630370400872918
-3103668 31 18115017495323465189
-32027 91 18336267950365703667
-3383291 50 18408879634040273627
-3421961 26 18339361984697097296
-4073 2 18267584607854008082
-437815 12 18409167718612417171
-5104073 3 18272647948134725584
-5309563 4 18341335496516149006
-6695519 79 17115248399124504081
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.92
-17.46
-4.91
-1.32
-2.37
-3.67
--0.28
--20.45
-1.6
-0.05
--0.15
--0.9
--1.2
-1.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1285.63
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL378370.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL378370.sdf
deleted file mode 100644
index ac9a45de544dfb0c0e1d2c90971086ad5215bb47..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL378370.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-44410948
-  -OEChem-10062121593D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-    6.6245    3.0766    1.2471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.1060    1.6985    1.9457 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3151    0.0475    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4429   -1.9362    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0711    1.2225   -0.3305 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -6.5344    1.6916   -0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9071   -3.7448   -0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6754   -0.0827    0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8683   -2.3615   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2285    2.0085    0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.7882    2.8350   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2631    2.9383   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3818    1.0912    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4143    0.6687    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5436   -0.4984    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1322    2.0364   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1626   -0.3339    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0937   -1.7475    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6668   -1.4265    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1232   -2.6930   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2621   -2.8292   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0543   -1.3296    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2369   -3.5220   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9200   -3.2497    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8663    0.4976   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5697    1.3933    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3452    0.1776   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7519    1.9691    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5274    0.7535   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2307    1.6494   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0332    2.6655    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7038    2.3010   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3173    3.8168   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4706    3.7508   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8976    3.0393   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1152    0.3314    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8330    1.4486    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4657    1.3079    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2259    1.4749   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8249    2.9400   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5345    2.3318   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2514    0.6505    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6425   -3.8238   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2989    0.3830    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8629   -4.3732   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0123   -3.2160    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5779   -3.9752    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6794   -3.5546   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8087   -0.5058   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8985    0.5072   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1499    2.0910   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 18  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 43  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410948
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-90
-43
-68
-70
-56
-28
-71
-46
-3
-92
-42
-78
-97
-96
-20
-41
-30
-61
-81
-53
-105
-48
-74
-109
-16
-99
-75
-9
-111
-58
-13
-36
-47
-103
-87
-54
-15
-80
-37
-39
-59
-17
-40
-66
-110
-104
-55
-33
-22
-65
-10
-67
-27
-107
-93
-84
-76
-79
-32
-63
-18
-94
-89
-112
-35
-98
-85
-102
-91
-83
-69
-31
-26
-64
-6
-51
-86
-8
-106
-38
-95
-88
-100
-44
-4
-11
-45
-29
-23
-21
-19
-34
-72
-7
-57
-101
-25
-60
-77
-24
-73
-49
-50
-62
-12
-108
-5
-52
-2
-14
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.3
-13 0.57
-14 0.41
-15 -0.14
-16 0.27
-17 -0.15
-18 0.08
-2 -0.19
-20 0.31
-21 -0.15
-22 0.41
-23 0.47
-24 0.28
-25 0.1
-26 0.19
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.57
-30 -0.15
-38 0.37
-4 -0.36
-42 0.15
-43 0.15
-44 0.4
-45 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-6 -0.73
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 23 cation
-3 8 9 22 cation
-5 6 10 11 12 13 rings
-6 15 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 7 9 19 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.5994
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.997
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410292493043377010
-10411042 1 17474389557185779107
-10498660 4 18341900705716949784
-10670039 82 18261962955034783852
-10864689 126 18412266099704669436
-12107183 9 18189601771323585914
-12390115 104 18342187686266701483
-12403259 415 18272097149180983866
-12422481 6 17603304825761207836
-12730499 353 18339649949036816498
-13540713 4 18337127682543830931
-13540713 5 18265874947849313363
-14294032 229 18339366382332223198
-14790565 3 18192158302544257060
-15575132 122 18336553827314244014
-15961568 22 17749680588301031645
-17980427 23 17531251711400426566
-19053607 189 18259989253990511604
-21033648 29 18271518823382260992
-21279426 13 18201168702309048406
-21302155 148 18333169466294800765
-21521721 280 18267871593368627393
-22393880 68 18343309167095633062
-23559900 14 18126562319183989579
-23569914 152 17340984277946269030
-2747138 104 18046078313038906715
-2838139 119 18410567366807386244
-44249763 50 18271800289325833924
-508706 21 18268425918141325728
-5219985 13 18410012160970241006
-6327066 14 18408321094685598556
-7288768 16 17967817154259171339
-7808743 9 18335419084048536041
-9849439 229 18409160030894945698
-9981440 41 18334861670762407066
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.34
-16.66
-4.68
-1.19
-3.57
-2.64
-0.08
--19.45
-0.76
--1.79
-0.44
-1.37
--0.75
-2.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1250.086
-
-> <PUBCHEM_SHAPE_VOLUME>
-316
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL378627.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL378627.sdf
deleted file mode 100644
index d771ae9a27f0d35151d70cc2463a409809f0643b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL378627.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-11640926
-  -OEChem-10062121593D
-
- 55 56  0     0  0  0  0  0  0999 V2000
-    6.6839   -0.4776   -0.4639 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3121    1.5277   -2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1257   -0.5807    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0011    0.7272    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8482   -1.7684    0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0037   -0.3318   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2770   -0.8903   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3313    0.7610    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6950    0.7421    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6254   -3.3470   -0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1402   -2.5552   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4059    0.8981    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0362    0.0481   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9993    1.3481    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0013    1.0078   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4410   -0.0616    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1259    0.3635    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3164    0.5827   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0423    0.2587    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6686    0.7112    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5532    0.0600    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9809    2.1129    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8366    0.0314    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4734   -1.2773   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6689   -1.9745   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8775   -1.3150   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5292    2.9011    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3636    2.5387   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5662    0.6132   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4354   -0.6535    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1282   -2.0004   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8802    1.7093    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7652    2.2072   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6087    0.3007    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7597    0.6803   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4349    0.6652    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7199    0.4587    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4644    1.7062    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4379    1.7430    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2944    2.3082   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5717   -1.8428   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1822    2.6934    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5148    2.6497    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5571    3.9774    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1139    2.3549    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6667    1.9521   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3866    3.5998   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6845    0.9009   -3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5069    0.6845   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9075   -0.4209   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1296   -1.0898    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1709    0.3412    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5720   -1.3253    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4765   -3.8821   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7328   -3.8035   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  2  0  0  0  0
-  1  6  2  0  0  0  0
-  1 13  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 19  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 23  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 54  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 31  3  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11640926
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-34
-57
-48
-26
-19
-50
-44
-49
-60
-47
-38
-13
-63
-21
-58
-55
-56
-40
-14
-17
-33
-53
-16
-31
-36
-30
-10
-66
-24
-35
-54
-22
-28
-7
-51
-61
-18
-39
-25
-62
-64
-2
-45
-27
-11
-12
-42
-20
-65
-23
-52
-68
-9
-3
-37
-6
-67
-4
-32
-8
-46
-41
-43
-5
-15
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 1.2
-10 -0.9
-11 -0.56
-12 -0.14
-13 -0.01
-14 0.2
-15 0.08
-16 0.08
-17 -0.15
-18 -0.15
-19 0.57
-2 -0.36
-20 0.11
-21 0.43
-22 0.28
-23 0.39
-24 -0.15
-25 0.1
-26 0.07
-29 0.28
-3 -0.36
-30 0.28
-31 0.48
-34 0.15
-35 0.15
-39 0.37
-4 -0.36
-41 0.15
-5 -0.65
-54 0.4
-55 0.4
-6 -0.65
-7 -0.57
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 cation
-1 10 donor
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-3 22 27 28 hydrophobe
-6 12 13 15 16 17 18 rings
-6 9 21 23 24 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-00B1A05E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.9366
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.996
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18040152915800390522
-10319926 262 18202274818842138995
-10673678 19 12829791634640651334
-11331351 85 18041001683396692332
-11796584 16 18343025493158768862
-12166972 35 18334860557970017068
-12236239 1 18260270763189075964
-13782708 43 17632012074094300031
-13885169 127 18342740710629764281
-14294032 229 18263364681868654805
-15021287 119 17531256049766275357
-15183329 4 17822006523331610247
-15328829 1 18041004994452454104
-15419008 47 17346880035425369560
-15419008 91 18059560396012426096
-15439362 3 17909837536132562301
-15475509 35 17988918939324544770
-1577012 14 18113896048494925737
-15799311 1 16950288403315854331
-17093844 174 18413107269091172105
-17844677 252 18270686480015771425
-21033648 29 17417517073393222784
-21267235 1 18339082704891864515
-21315763 178 18113332016420826872
-21859007 373 17703504389779057049
-220451 1 17821727230176946914
-221357 26 15936679441516709006
-22224240 67 14405179548396389836
-23081809 10 17894907430071764001
-23522609 53 17968396566606148948
-23559900 14 17917717885131814005
-23569943 247 17314212385475780282
-24771293 8 17823134687731268924
-3004659 81 18334575780373867546
-3178227 256 15769781273756028094
-397830 11 17416954196343306810
-4340502 62 14548745031638633796
-559249 180 18412263939467345063
-59755656 215 18059016077420594060
-9831232 110 18059304180181085902
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-586.68
-22.76
-2.55
-1.92
-0.86
-0.56
-0.26
-0.39
-1.23
-7.26
--0.08
--4.04
--0.24
--1.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1223.959
-
-> <PUBCHEM_SHAPE_VOLUME>
-335.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL378963.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL378963.sdf
deleted file mode 100644
index ed3905dead8cd40cbc9a9db80a969ec18911e6f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL378963.sdf
+++ /dev/null
@@ -1,670 +0,0 @@
-10216627
-  -OEChem-10062121593D
-
- 52 56  0     1  0  0  0  0  0999 V2000
-    2.2011    4.1455   -0.6509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7736    1.4552    0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1224   -2.6034    1.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1128    1.3297   -0.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3546    3.9701   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1664   -1.6831   -0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4720   -0.4790   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9718    0.7958   -0.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7032   -1.4043   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4906   -2.0438   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9100    1.8966   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1399   -2.7995    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0794   -1.7524    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6431   -2.0665   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9795   -3.5800    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4791   -2.8427   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1543   -3.5871   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5803    2.0317    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8196    1.9491    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0543    1.2129    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3893    1.3316    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7629   -0.2584   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5660    0.4614   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4437   -0.2124    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7297    1.2559    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5094    3.3367   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9199    0.5473    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7826    3.2580   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3016   -1.0211   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6301   -0.9407    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4876   -1.7033   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3270   -1.0589   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8778   -0.2056   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3323    0.5546    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6169    2.1991   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3382    2.7669    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9335   -1.4926    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1355   -3.0283    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8785   -1.4922   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4847    2.1501   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8657    0.6427   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7255   -4.1593    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1794   -2.8626   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7556   -4.1818   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4157    0.3058    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0331    0.4308   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3431    1.8374    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3863    3.9627   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4344    0.5917    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8125   -1.0863   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2036   -0.9484    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9362   -2.3052   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 40  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 26  2  0  0  0  0
-  5 28  1  0  0  0  0
-  6 30  2  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 23  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10216627
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-197
-172
-320
-195
-140
-264
-207
-251
-345
-9
-268
-213
-206
-270
-36
-238
-163
-263
-79
-326
-305
-92
-309
-38
-45
-125
-192
-33
-143
-364
-170
-64
-365
-279
-237
-323
-84
-231
-201
-246
-355
-160
-295
-41
-366
-261
-348
-181
-381
-241
-256
-131
-344
-289
-93
-234
-78
-392
-275
-164
-254
-303
-180
-327
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-253
-185
-101
-301
-386
-383
-390
-225
-178
-384
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-21
-307
-134
-218
-157
-76
-227
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-244
-47
-371
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-40
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-57
-233
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-287
-290
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-111
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-103
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-341
-168
-281
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-61
-221
-247
-142
-71
-148
-286
-324
-285
-53
-350
-335
-114
-304
-200
-271
-215
-239
-280
-291
-317
-8
-369
-59
-24
-259
-363
-297
-106
-110
-380
-171
-68
-175
-17
-283
-159
-113
-149
-124
-189
-88
-343
-372
-240
-379
-359
-293
-62
-1
-109
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-208
-151
-210
-377
-12
-3
-325
-202
-139
-296
-276
-332
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-179
-292
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-194
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-191
-42
-126
-29
-90
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-95
-308
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-389
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-243
-14
-306
-51
-242
-182
-50
-161
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-156
-91
-220
-54
-11
-329
-128
-105
-294
-44
-316
-262
-35
-211
-216
-174
-250
-100
-30
-258
-284
-96
-223
-10
-204
-80
-13
-144
-118
-330
-266
-272
-224
-331
-119
-336
-277
-48
-177
-370
-245
-162
-373
-98
-315
-127
-353
-252
-319
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-351
-265
-193
-5
-155
-81
-154
-274
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-314
-56
-97
-222
-257
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-361
-138
-147
-342
-302
-217
-146
-360
-72
-37
-135
-7
-69
-298
-116
-186
-121
-15
-236
-334
-214
-43
-120
-219
-267
-6
-385
-354
-26
-228
-70
-173
-352
-49
-339
-367
-16
-132
-255
-338
-209
-20
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-356
-391
-340
-31
-374
-83
-167
-328
-299
-107
-136
-27
-333
-18
-226
-310
-25
-108
-4
-28
-145
-34
-133
-67
-190
-99
-346
-55
-322
-102
-312
-82
-313
-388
-104
-19
-52
-349
-46
-23
-22
-112
-123
-86
-184
-32
-269
-169
-74
-77
-117
-212
-188
-321
-166
-60
-318
-165
-183
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-11 0.28
-12 -0.15
-13 -0.3
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-2 -0.36
-21 -0.15
-23 -0.15
-25 -0.15
-26 0.16
-27 -0.15
-28 0.49
-29 -0.15
-3 0.03
-30 0.16
-31 0.16
-37 0.15
-38 0.27
-39 0.15
-4 -0.99
-40 0.36
-41 0.36
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 0.18
-8 0.27
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 9 10 12 13 rings
-6 10 12 14 15 16 17 rings
-6 20 22 23 24 25 27 rings
-6 5 18 19 21 26 28 rings
-6 6 22 24 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009BE4B300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.6742
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.017
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11513181 2 18055916747378707134
-12422481 6 18197808616107178763
-12553582 1 18124317361563481756
-13402501 40 18272089353251125214
-13726171 33 17977142176614512197
-14117953 113 18338794503706491269
-14251757 5 18260835894785267852
-14279260 333 17967530135091767906
-14725015 67 18410007776067211499
-15361156 5 18272368689661455980
-15927050 60 17549823287923960893
-16112460 7 18270977803099557393
-17093844 170 18341889688835483618
-17627616 140 17973723571572521107
-19319366 153 17531241708732986666
-20764821 26 18340501044119737871
-22440779 20 16229461894713117523
-23559900 14 18411696625315948464
-238918 7 18130790006107078150
-24893992 56 18408038517025464247
-3052486 1 18408605851439075938
-3298306 158 18336253541140432405
-3383291 50 18410851092975363787
-340366 18 18187364359096778733
-354706 35 17546142556373732239
-4394409 98 18041838390154113405
-445580 2 18342458144668284551
-508706 21 18268725921496564966
-563151 74 16270778183426422890
-59755656 215 18266172842764532253
-6138700 20 18412540982037780455
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-614.04
-11.82
-5.3
-1.43
-5.12
-1.71
-0.12
--3.83
--0.76
--1.57
--0.54
-0.59
--0.68
-1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1362.56
-
-> <PUBCHEM_SHAPE_VOLUME>
-330
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379601.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379601.sdf
deleted file mode 100644
index e3e5ae27aa2a7f8b08d9d09f2ceced94b643157b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379601.sdf
+++ /dev/null
@@ -1,551 +0,0 @@
-11682843
-  -OEChem-10062121593D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-    5.6556   -0.7341   -2.2334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0924    0.4893   -1.4174 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2351    2.1781   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0089   -4.1927   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9228   -1.6533    0.1176 N   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7143    0.0952    0.9544 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2487    3.7690   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0915    2.3258    0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1642   -4.9427   -0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4214   -0.4253    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4585    0.6842    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1793    1.5013    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0950    0.4634    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9054    1.9350    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6184    2.7691   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9884    2.9622   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8182   -2.7733    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1962    1.3468    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7759   -1.4832   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2190   -4.0235   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9303   -0.5583    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5562    3.4933   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6046    3.4888   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6099   -0.3455   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4707   -1.4288    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8181   -0.9967   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6787   -2.0800    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3524   -1.8639    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5030   -0.5479    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4267   -0.1945    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7515   -0.5118    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2869    3.9557   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8923   -2.9393    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8268   -2.6002    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3857   -2.3705   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0615   -0.7001   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7336   -1.2345   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2020   -0.3025    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2496    4.3027   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3368    4.2455    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6964    3.5024   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2078    3.7198   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9576   -1.6067    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8890   -5.8219   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1601   -4.7878   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0950   -2.7551    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2929   -2.3782    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 18  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 44  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11682843
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-213
-144
-178
-153
-88
-192
-72
-103
-246
-26
-75
-232
-66
-225
-166
-275
-60
-187
-260
-143
-52
-282
-119
-206
-224
-233
-265
-201
-35
-244
-212
-253
-159
-274
-221
-170
-148
-100
-89
-173
-227
-132
-20
-179
-74
-181
-110
-174
-106
-49
-204
-263
-239
-268
-51
-7
-167
-256
-194
-42
-164
-231
-130
-118
-272
-249
-4
-223
-269
-105
-172
-98
-191
-176
-65
-154
-162
-120
-280
-261
-278
-255
-203
-264
-229
-95
-146
-195
-158
-6
-230
-73
-247
-125
-14
-184
-104
-79
-31
-134
-139
-152
-121
-69
-216
-28
-168
-235
-185
-136
-199
-137
-279
-34
-236
-18
-55
-23
-128
-228
-135
-63
-202
-47
-237
-138
-90
-101
-116
-58
-197
-208
-127
-155
-156
-215
-245
-111
-126
-234
-53
-207
-277
-41
-189
-220
-165
-193
-145
-214
-147
-29
-243
-262
-12
-96
-64
-87
-219
-46
-140
-48
-27
-115
-57
-160
-71
-13
-59
-175
-258
-50
-267
-251
-240
-200
-5
-85
-248
-3
-39
-45
-68
-161
-122
-99
-188
-238
-109
-33
-169
-107
-113
-257
-141
-186
-24
-81
-242
-40
-97
-117
-241
-25
-205
-198
-112
-82
-22
-67
-281
-77
-37
-266
-108
-123
-36
-142
-183
-17
-44
-211
-80
-10
-19
-86
-157
-38
-250
-56
-78
-190
-149
-217
-276
-177
-21
-210
-43
-94
-150
-11
-209
-92
-61
-91
-16
-180
-129
-84
-83
-218
-131
-8
-151
-9
-271
-226
-32
-163
-124
-70
-171
-102
-114
-222
-30
-54
-76
-259
-62
-252
-254
-93
-133
-182
-1
-273
-196
-15
-270
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.41
-11 -0.14
-13 -0.15
-14 0.08
-15 0.31
-16 -0.15
-17 0.33
-18 0.41
-19 0.27
-2 -0.19
-20 0.57
-21 0.1
-22 0.47
-23 0.28
-24 0.19
-25 -0.15
-26 0.18
-27 -0.15
-28 -0.15
-3 -0.36
-31 0.15
-32 0.15
-38 0.4
-39 0.15
-4 -0.57
-43 0.15
-44 0.37
-45 0.37
-46 0.15
-47 0.15
-5 -0.81
-6 -0.6
-7 -0.62
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 9 donor
-3 6 8 18 cation
-3 7 8 22 cation
-6 11 12 13 14 15 16 rings
-6 21 24 25 26 27 28 rings
-6 7 8 12 15 18 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B2441B000000D5
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.0378
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18338497674843825839
-10622 236 17823402804795375378
-10928967 22 18337402611842605274
-10940486 97 18334863796428281516
-11014199 57 18266734864815685219
-11186622 123 18336548330188563270
-12147406 95 18055637471393805079
-12236239 1 17532384049764380216
-12553582 1 18409448081097600986
-12788726 201 18046919177857881320
-12990986 174 18410568487994615914
-13140716 1 18413383237492833785
-13690498 29 18335717069022093935
-13726171 33 18055664856390509876
-13785724 45 18051705635636870095
-14251757 5 18337398140664825686
-14790565 3 17905329524514248921
-14866123 147 18412823569717294139
-15320294 125 17753879524834807506
-15537594 2 18188508877670512072
-17492 89 18267018551874438123
-19319366 153 17460036175818404739
-20028762 73 18271514301129773325
-20511986 3 17604707743117722544
-20775530 9 18198625621370103739
-21703447 108 18125430062814615657
-22849339 104 18340497655385461375
-23379529 103 18271539683679812262
-23559900 14 18340199705421124984
-3004659 81 17679025894496992080
-3178227 256 18191881028900793169
-3383291 50 18340481163380769179
-340366 18 18334858286269979693
-3737641 26 18048606116214494643
-4280585 95 18337098038842239802
-4394409 98 18117820132722919599
-44062 13 18411421691600328975
-44880168 125 17774735194075812086
-463206 1 18263359205436582378
-508706 21 18272375239223104959
-5385378 56 17548983257056772073
-70251023 43 18191870243736239771
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-534.18
-11.35
-5.93
-1.28
-9.91
-3.91
-0.31
-6.33
-2.36
--9.24
-0.89
-1.88
-0.48
--0.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1149.371
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379835.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379835.sdf
deleted file mode 100644
index 4b342194f7ed485820cf9e78af9d2e583c8449f4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379835.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-23647236
-  -OEChem-10062121593D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-    6.1222   -1.2592   -0.0880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6221   -1.9414   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4595    2.6315    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6733    0.7557    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1753   -0.8057   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8855    2.0879    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3541    0.4332    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3453    1.6107    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5982   -0.9249   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4164    0.2426   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6480    2.6030    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7886    1.6095    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7785   -0.0958    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2245   -2.1782   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8102    0.1372   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4711    4.0643    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6181   -2.2734   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4058   -1.1225   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9544   -1.0309    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7092   -0.0099   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0608   -1.8802    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8156   -0.8591   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9915   -1.7942   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6412   -3.0949   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4326    1.0283    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0824    4.4126   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4306    4.5920    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0889    4.3538    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0779   -3.2582   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2546   -1.0982    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5860    0.7100   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7065   -2.0949   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2007   -2.6046    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5400   -0.7930   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8535   -2.4547   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 29  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647236
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 0.09
-11 0.11
-12 0.57
-13 -0.02
-14 -0.15
-15 -0.15
-16 0.18
-17 -0.15
-18 0.18
-19 -0.15
-2 -0.38
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.15
-25 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-4 0.59
-5 -0.2
-6 -0.71
-7 -0.07
-8 -0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 anion
-1 3 acceptor
-1 6 acceptor
-5 4 6 7 8 11 rings
-6 13 19 20 21 22 23 rings
-6 5 7 8 9 10 12 rings
-6 9 10 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0168D40400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.6897
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.642
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18411420617700054506
-10616163 171 18268150851303507846
-10906281 52 18126855889336751325
-10967382 1 18267022945551907896
-11045515 52 18187644691580410261
-11806522 49 18408885118533441214
-12166972 35 17821451274497235318
-12236239 1 17560803273168470079
-12363563 72 18410301310842538719
-12403259 226 18341326704728351192
-12553582 1 18339098028549030579
-12788726 201 18262792943873004153
-13134695 92 18269551796837517877
-13140716 1 18341619170241834721
-13544653 18 18408326605212586927
-13583140 156 14404899120553123875
-138480 1 14807694953286354937
-13862211 1 18411416203107235630
-14767858 380 18335434499609282668
-14787075 74 18260556627880936442
-14790565 3 17400649714414658492
-14866123 147 18051132484823910401
-15196674 1 18410575093263595488
-15352361 1 18410292505953912059
-15927050 60 17693379254119427220
-16087824 20 18194965133463386189
-16945 1 18411421717633876800
-17357779 13 18336817633011653661
-17492 89 18195245516784953246
-1813 80 18130521785309232981
-18222031 100 18343010108047961098
-19427546 20 18263369088304140444
-19591789 44 18411139181531277174
-200 152 18272647948376726871
-20028762 73 18059289967317398831
-20261772 1 18060133258496905422
-20645477 70 18263074573552939395
-21029758 11 18410290311478610571
-21267235 1 18411989048601938526
-21641784 216 18115607975657999164
-221357 26 18335410288862894927
-221490 88 18408325509647740741
-22182313 1 18265592412015290820
-23175994 123 18408604786281710447
-23402539 116 18341327812307609174
-23557571 272 18128256692619394964
-23558518 356 18045515109798062674
-23559900 14 18334850658107037089
-25147074 1 18340505399095892793
-2748010 2 18411408514635747413
-283562 15 18338516318220580714
-2871803 45 18334290963691281914
-3004659 81 18040994050933286094
-3091708 16 8921599542941159513
-329604 57 18334581235314844454
-335352 9 18410573951593826301
-3421961 26 18340206413716422881
-350125 39 18411985754346107248
-46194498 28 17459748319016073269
-463206 1 18337673139016171767
-5104073 3 18198055877479988850
-5283173 99 18042675127235249045
-5309563 4 18411421743340727907
-6669772 16 17835813263210706268
-9709674 26 18124598578869009190
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-448.52
-10.21
-3.49
-0.8
-2.57
-3.37
-0
--8.47
--0.87
--0.01
-0.3
--0.74
--0.19
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1001.522
-
-> <PUBCHEM_SHAPE_VOLUME>
-240.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379849.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379849.sdf
deleted file mode 100644
index abed56b4204ae05155645b7469bd252351d497f0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379849.sdf
+++ /dev/null
@@ -1,263 +0,0 @@
-9885748
-  -OEChem-10062121593D
-
- 38 40  0     0  0  0  0  0  0999 V2000
-   -3.5782   -2.0448   -0.8309 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5408   -2.0616   -0.7542 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0002    1.2017   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0028   -0.6171    1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1932    0.1542    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1986    0.1535    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2631    0.4871   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2661    0.4865   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0010    0.7707   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4191    0.5195   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4209    0.5173   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7531    0.2681   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7557    0.2652   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2708   -1.0185   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2539   -1.0288   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4723    1.3277    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4956    1.3314    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5363   -1.2510    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5206   -1.2619    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7378    1.0952    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7623    1.0983    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2698   -0.1942    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2748   -0.1984    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2201    1.0819    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0527   -0.4433    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0582   -0.4439    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2266    1.0814    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0036   -0.8086    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4388    0.7491   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4391    0.7492   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0693    2.3371    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1079    2.3465    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9504   -2.2550    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9193   -2.2715    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3089    1.9180    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3495    1.9263    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2551   -0.3754    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2610   -0.3800    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 18  2  0  0  0  0
- 15 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9885748
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-2
-6
-8
-3
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.18
-11 -0.18
-12 0.03
-13 0.03
-14 0.19
-15 0.19
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-28 0.36
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.9
-5 0.41
-6 0.41
-7 -0.12
-8 -0.12
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 cation
-1 4 donor
-6 12 14 16 18 20 22 rings
-6 13 15 17 19 21 23 rings
-6 4 5 6 7 8 9 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0096D83400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.8999
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11089746 13 10231756686676992294
-11287383 113 18413107273143377128
-11315181 36 18410574016049944865
-11646440 116 17531254954016793121
-11796584 16 18060703879166926335
-12107183 9 17552086095268425120
-12166972 35 14418138413346579782
-12236239 1 18260551134575514781
-12507557 5 14476957917951735599
-12516196 113 18260830410181011700
-12596602 18 17704071806645970746
-12616971 3 17676491674233510045
-12788726 201 16200159754860804922
-12916748 109 17167863054280986316
-13533116 47 17989208106144168102
-13583140 156 17774709892417520340
-13668630 136 14996003224802758640
-13862211 1 16732982033076667273
-1420 363 16950002534502904393
-14251764 18 17060620010623538459
-14294032 229 15431707694000491165
-14341114 176 18202287991401600033
-14528608 73 9871747983613710660
-14849402 71 18191873525039278948
-15142383 8 17917991633573531992
-15183329 4 18409730651333130819
-15348495 7 17917424380062529346
-15788980 27 18410015442124651873
-17349148 13 16443066080019610196
-17844677 252 18341900683667509521
-1813 80 17603311431441871885
-19141452 34 18334296495635656382
-21150785 3 14056726746884765798
-21267235 1 16950287294971366809
-21781051 124 15430620371363215752
-220451 1 18411985771314583758
-23035841 295 17458065971773166323
-23402539 116 17748821908352870429
-23522609 53 17678768677153529524
-23536379 177 18342176652469285841
-23559900 14 18201994464825674664
-23569914 2 17550893296894555976
-23569943 247 17678450853631073450
-239999 70 17989495095974880070
-3004659 81 18343306942439470174
-4072396 5 15769776801650542373
-4073 2 18334579096321170842
-4340502 62 18131070437596314822
-5104073 3 18270674248017211608
-59755656 215 16226044466581927082
-7226269 152 16702305637693230867
-7495541 125 17917427678476346737
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.93
-16.44
-1.51
-1.26
-0.03
-0.44
-0.05
-2.04
--3.53
-0.02
-0.26
--0.04
--0.13
--0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-977.995
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379905.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379905.sdf
deleted file mode 100644
index dfc45bcbf968c1c152b080ac9efc31d3304e7464..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379905.sdf
+++ /dev/null
@@ -1,491 +0,0 @@
-11719305
-  -OEChem-10062122003D
-
- 54 56  0     1  0  0  0  0  0999 V2000
-    5.2684   -3.9433    1.3502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0820   -2.0318    1.8974 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6731   -3.6677   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1355    3.4416   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9776   -2.3151    1.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6541   -0.5922   -0.5348 N   0  0  2  0  0  0  0  0  0  0  0  0
-    2.3079    0.1335    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5698    4.1560   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0696   -1.3752    1.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1037    2.3214    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7815   -1.4985   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.8333    0.6363    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6764    1.5689    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5635   -2.8023   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3799    1.0711    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5080   -0.2818   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8765    2.9280   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7170    1.9406    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8704   -1.7746    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5278    3.3153   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7803    3.7863   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0380    1.5076    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8008    3.6136   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3727   -0.6953   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5099   -4.9019   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7416    3.8828    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7481   -1.7825    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0666   -0.4373   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8070   -2.6035    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1256   -1.2585   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4958   -2.3415   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7236   -1.0470   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7737    1.1170   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9081    0.4390    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5024   -2.6362   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6457   -3.3034   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2321    0.0091    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4473    0.0656   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7522    0.4833   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1473   -1.1473   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9561    4.8478   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7379   -0.2700    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8042   -0.9318    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2559   -1.5096    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6359    4.2959   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6182   -5.4252   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4431   -4.7385   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3844   -5.5258   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1827    4.7249    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7578    4.2164    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7958    3.0684    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7896    0.3915   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6598   -1.0565   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3224   -2.9732   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 19  1  0  0  0  0
-  9 43  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 22  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 41  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11719305
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-192
-84
-67
-158
-149
-146
-165
-210
-144
-93
-145
-105
-178
-166
-208
-40
-46
-92
-64
-21
-99
-87
-199
-108
-200
-172
-129
-90
-20
-155
-187
-22
-123
-91
-125
-83
-189
-81
-195
-13
-202
-15
-10
-118
-85
-206
-194
-204
-132
-162
-140
-164
-182
-51
-86
-153
-134
-191
-147
-179
-205
-27
-161
-141
-180
-173
-154
-133
-183
-3
-175
-71
-77
-121
-167
-148
-75
-109
-18
-160
-55
-97
-94
-5
-96
-190
-68
-29
-32
-49
-14
-120
-159
-131
-197
-139
-80
-174
-138
-101
-107
-169
-39
-36
-171
-188
-119
-203
-24
-89
-59
-122
-34
-26
-209
-43
-19
-104
-128
-8
-7
-28
-42
-102
-79
-73
-30
-50
-117
-156
-170
-136
-54
-116
-207
-72
-2
-12
-113
-78
-193
-41
-9
-198
-201
-60
-31
-16
-35
-137
-106
-185
-111
-168
-53
-6
-100
-186
-63
-37
-115
-211
-181
-44
-57
-69
-56
-45
-163
-184
-130
-23
-82
-157
-142
-25
-48
-88
-177
-52
-151
-58
-62
-76
-103
-127
-66
-196
-110
-124
-61
-152
-11
-70
-33
-74
-4
-47
-65
-112
-95
-143
-135
-114
-17
-176
-150
-38
-98
-126
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.33
-12 0.41
-13 -0.14
-14 0.28
-15 -0.15
-16 0.27
-17 0.08
-19 0.57
-2 -0.19
-20 0.31
-21 -0.15
-22 0.41
-23 0.47
-24 0.1
-25 0.28
-26 0.28
-27 0.19
-28 -0.15
-29 0.18
-3 -0.56
-30 -0.15
-31 -0.15
-37 0.15
-4 -0.36
-41 0.15
-42 0.4
-43 0.37
-44 0.37
-45 0.15
-5 -0.57
-52 0.15
-53 0.15
-54 0.15
-6 -0.81
-7 -0.6
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 7 10 22 cation
-3 8 10 23 cation
-6 13 15 17 18 20 21 rings
-6 24 27 28 29 30 31 rings
-6 8 10 18 20 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B2D28900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.2614
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17771616026307698751
-10928967 22 18410866438376651258
-11991303 11 17969782978534682141
-12107183 9 18270979994101882395
-12553582 1 18264485075347075888
-13140716 1 18340768131083295696
-13690498 29 18336844004205959276
-13726171 33 18056511424767876604
-13911987 19 17396428676533169389
-14251757 5 18120094983499578764
-14844126 61 18264766549975737795
-14863182 85 17903080267753557308
-14866123 147 18265055722156075193
-14904385 45 18334858363695695467
-15250474 111 18117836604181481562
-15320294 125 17611180464806777374
-16728300 4 16885540122018878321
-17492 89 18340764943942540956
-19319366 153 17316774169989541562
-20775530 9 18187365441122094678
-21703447 108 18269542991848677416
-23559900 14 18411128130486018225
-3178227 256 17976557026661219481
-3383291 50 18198897016680556015
-3737641 26 18265906936859984289
-44062 13 18266744584463215270
-44880168 125 17702674232920518318
-463206 1 18118686513625854610
-508706 21 18058168328049353214
-5309563 4 18196653118958011711
-5486654 36 18335989661938014025
-56633871 153 18272098218697113759
-70251023 43 18337667641610663123
-7970288 3 18412823586190853486
-86090 222 17026282412485572035
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.05
-12.3
-7.12
-1.48
-7.9
-0.13
-0.09
--15.11
-0.32
--5.05
--0.61
--0.32
--1.53
--2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1256.258
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379929.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379929.sdf
deleted file mode 100644
index fad988202e98a313a6e36a6d02edfd9adc11e315..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379929.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-9948405
-  -OEChem-10062122003D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-   -1.4815    2.8424    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0882    0.2893   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0878   -0.4740   -0.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5175    0.0005   -1.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3499    1.6243    1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4104   -0.6565    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2230   -0.2949    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3195    0.4564   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9150    0.6651    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0837    1.2364   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8817   -2.0699    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8808   -0.5395    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2835    1.0505   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2940    1.6071    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1400    1.4210   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4357    0.8731    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6681   -0.4794    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7320    2.7729    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3162   -1.5366    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2481   -0.7484   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5424   -2.8545    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4744   -2.0663   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1215   -3.1192   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8567    0.0522    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8379    0.4793    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8184   -2.1581    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9990   -2.2842    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4217   -2.8367    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5231   -1.2482    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9666   -0.7435    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2664    0.4692    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4221    1.1981   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6598    1.8746   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0934    3.6601    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8631   -1.3479    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5289    0.0608   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2673   -3.6744    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9249   -2.2728   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2974   -4.1454   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  8  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 24  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9948405
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-5
-3
-16
-2
-12
-15
-4
-10
-14
-8
-6
-9
-11
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.28
-10 0.05
-13 -0.11
-14 0.09
-15 -0.15
-16 0.17
-17 0.05
-18 0.33
-19 -0.15
-2 0.33
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-25 0.15
-3 -0.34
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-5 -0.57
-6 0.18
-7 0.01
-8 0.14
-9 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-3 2 3 7 cation
-3 2 4 8 cation
-3 6 11 12 hydrophobe
-5 1 5 14 16 18 rings
-5 2 3 4 7 8 rings
-6 17 19 20 21 22 23 rings
-6 2 8 9 10 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0097CCF500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.4445
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.107
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 14026368839752493342
-10366900 7 16844177744443872916
-11370993 144 16343161146189479402
-114674 6 16389876462050125011
-11578080 2 18043227184672280964
-11582403 64 16551390888858910168
-12363563 72 18057605567438060503
-12403259 327 17986659386239666456
-12539773 59 17972309612603895305
-12553582 1 18269567202748071323
-12596599 1 18113621170683537506
-12633257 1 18200590294067008096
-12788726 201 18340502144100785713
-12824470 246 18188493604761551999
-13009979 54 18261112993317183866
-13083527 12 17487037119306660733
-13583140 156 17060334081380880190
-14081887 123 18130503063362244570
-14178342 30 18342738468683255006
-14289901 80 17989209256894508804
-14468879 13 16271065017863189017
-14787075 74 17761780967457783740
-15484559 13 14572052174276588516
-15842332 3 18187378626803776660
-16752209 62 18412553089619068553
-18186145 218 13334730224212369764
-20554085 129 17770222648711857737
-20645477 70 16370725924668233666
-212916 134 17984428429960894833
-21452121 199 18054508281721217797
-21731516 1 17983877841091441631
-23114952 82 13768799844284166630
-23184049 29 18270685393072391289
-23419403 2 17762573599023826220
-23557571 272 17775577432924845385
-23559900 14 17916597427534306196
-23598288 3 18046096902094719601
-23728640 28 18341063921480798971
-238 59 16009589242707175778
-3729539 64 11677932098350172041
-49207404 50 16917062274489511704
-5283178 26 17259895226889885774
-602551 16 18272938193803152670
-613672 6 17915731188318124367
-81228 2 17987818366369932545
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-447.54
-8.14
-3.11
-2.22
-5.5
-0.63
-0.5
-4.26
--1.62
--3.73
--0.91
-1.4
--0.35
--2.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-993.475
-
-> <PUBCHEM_SHAPE_VOLUME>
-243.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL379975.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL379975.sdf
deleted file mode 100644
index fa83ddad5bb5b23aaedcf82e943f0333ec778a41..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL379975.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-10384072
-  -OEChem-10062122003D
-
- 37 41  0     0  0  0  0  0  0999 V2000
-   -3.0046   -0.6719   -2.5500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7715    3.0137   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7829    2.3725    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2449    0.8289   -0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7202   -2.2526    0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5578    3.0675    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3171   -0.0542    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4363    1.0341    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7120   -1.3199    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7365   -0.2648    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9446    0.8465    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5276   -0.3997    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9506   -1.6454    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6865   -1.5156    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6835    2.4744    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5856    2.1600    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9603   -0.5921    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8718    0.5736   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2268   -2.2222    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1550    0.0121   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3280   -1.3669    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7227   -0.7272   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5872   -0.6439    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1026   -0.9130   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9671   -0.8296    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7248   -0.9641    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0888   -2.5250    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5754   -3.2522    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7620    1.6518   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6981    4.0713   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3593   -3.2988    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3291   -1.7911   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0144   -0.5408    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7082   -1.0196   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4517   -0.8692    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7992   -1.1086    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9463    1.7543   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 16  2  0  0  0  0
-  4 20  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 19  1  0  0  0  0
- 14 27  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 35  1  0  0  0  0
- 26 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10384072
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-11 0.09
-13 -0.15
-14 -0.15
-15 0.54
-16 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.08
-21 -0.15
-22 0.18
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.27
-29 0.15
-3 -0.57
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-4 -0.53
-5 0.03
-6 -0.49
-8 0.09
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-5 5 7 9 10 13 rings
-5 6 8 11 15 16 rings
-6 10 13 18 19 20 21 rings
-6 17 22 23 24 25 26 rings
-6 7 8 9 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-009E72C800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-75.3025
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.088
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410294687797110155
-10670039 82 18261690177609531892
-10906281 52 18265917845944774626
-1100329 8 18266179620123016746
-12166972 35 17748830704989198934
-12236239 1 17775005721807858907
-12422481 6 17702677535944930143
-12516196 113 18411982476863898427
-12553582 1 18412252943712958698
-12788726 201 18334288725960346513
-13140716 1 18122067769168009402
-13544653 18 18408326570509931135
-13583140 156 13470688148417323975
-13690498 29 17982748372289089438
-13782708 43 17458911556397813835
-13862211 1 18410571790671557034
-13911987 19 18261110802841860022
-14347332 77 18126853699141060678
-14787075 74 18333454252844147626
-14790565 3 18411149051287430944
-14840074 17 18131069354821406006
-15196674 1 18338237059884669016
-15849732 13 17917712414256258215
-15927050 60 17692818507463350500
-16087824 20 18194401088319645693
-17349148 13 18113901529068588250
-17357779 13 18335689542624179629
-17492 89 18193556658482402450
-1813 80 18200889399831454791
-18222031 100 18341884212615310627
-19319366 153 18113616815935203530
-19489759 90 15357694180155942463
-200 152 18410569574352140943
-21029758 11 18410571794728816224
-21033648 29 17822837775702384869
-21236236 1 18339644443057775465
-21267235 1 18410582756192516562
-21641784 216 18042140803212638220
-21792934 111 18339348691578059800
-21792961 116 17968651623196518143
-22182313 1 18263902458322161949
-23175994 123 18333453149280087071
-23352939 185 18272655649137025232
-23402539 116 18341608187830785710
-23559900 14 18263077867608479737
-23569914 152 17114358370131539399
-24771293 8 18129654339877127568
-25147074 1 18340505416560702593
-314194 84 18412263951703725323
-329604 57 18260271845431001406
-335352 9 18410573968963560477
-34934 24 18193275196268670225
-350125 39 18411422812613660881
-46194498 28 17386004030648151589
-5104073 3 18339075965977031290
-5283173 99 17896310333831370533
-550186 7 14835578933639323899
-57527295 17 17970321816684115015
-9709674 26 17837491856356127390
-9849439 229 15334660374565701523
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.37
-11.91
-2.73
-1.15
-4.02
-2.16
--0.51
--5.08
-0.42
-1.11
-0.07
--1.95
--0.37
--0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.913
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL380006.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL380006.sdf
deleted file mode 100644
index d650e3845ca931b7e08ba040dce748c6137e7cd9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL380006.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-44410723
-  -OEChem-10062122003D
-
- 56 58  0     1  0  0  0  0  0999 V2000
-    5.9823   -2.6250   -0.5941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.2462   -1.6981   -1.2139 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1965    2.1364    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0116   -3.7327    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2536   -1.3178   -0.4017 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.2055   -3.3816   -0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9556    0.5298   -0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0093    4.1552   -0.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0099    2.8422   -0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5311   -2.6910    0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.0321   -0.4632    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2351    0.7657    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5054   -2.6867    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1894   -3.3157    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3530   -0.7977   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8617    0.6597    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8529    2.0046    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1081    1.8007   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7205    3.0575   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0965    3.1346   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2678    1.7633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0927   -3.9646   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3776   -2.9724   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3170    3.9880   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2665    0.2095    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7460    3.4435    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8964   -0.9187   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9393    1.0224    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1989   -1.2340    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2417    0.7072    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8717   -0.4211    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9532   -3.2963   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4332   -0.9707    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9653   -0.1777    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0871   -2.3184    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8057   -3.7222    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4316   -2.1440    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5610   -1.4660   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0818    0.1637   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2845   -0.6578   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3948   -0.3155    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5316    4.1236   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2049   -4.8981   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1958   -4.1773    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8762   -3.2611   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9148   -1.9899   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4234   -2.9327   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8730   -3.6935   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4816   -0.2345   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8843    4.8761   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8226    3.3620    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6277    3.8154   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3503    4.1388    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4661    1.8985    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7644    1.3382    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8866   -0.6545    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 21  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 54  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410723
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-83
-24
-40
-41
-71
-7
-17
-47
-55
-96
-88
-57
-114
-112
-26
-8
-115
-51
-64
-93
-32
-110
-95
-60
-107
-56
-68
-46
-80
-81
-84
-4
-25
-75
-79
-29
-101
-13
-15
-61
-53
-33
-31
-92
-59
-66
-74
-39
-19
-105
-70
-35
-5
-97
-16
-6
-14
-99
-10
-113
-22
-69
-91
-103
-43
-62
-72
-111
-20
-36
-11
-21
-45
-104
-37
-86
-48
-23
-38
-2
-49
-50
-65
-63
-100
-18
-58
-28
-67
-34
-9
-82
-89
-106
-77
-109
-54
-94
-27
-42
-78
-44
-3
-87
-76
-12
-90
-98
-108
-52
-102
-73
-30
-85
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-11 0.41
-12 -0.14
-14 0.57
-15 0.27
-16 -0.15
-17 0.08
-19 0.31
-2 -0.19
-20 -0.15
-21 0.41
-22 0.3
-23 0.3
-24 0.47
-25 0.1
-26 0.28
-27 0.19
-28 -0.15
-29 0.18
-3 -0.36
-30 -0.15
-31 -0.15
-4 -0.57
-41 0.15
-42 0.15
-49 0.4
-5 -0.81
-50 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.66
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 7 donor
-3 7 9 21 cation
-3 8 9 24 cation
-6 12 16 17 18 19 20 rings
-6 25 27 28 29 30 31 rings
-6 8 9 18 19 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A76300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.9193
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.843
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 17904757783136961568
-1100329 8 18409170991504467633
-11014199 57 18123466343911986486
-11135609 12 18263077889341954761
-11524674 6 17702371850226879758
-11720765 8 16837654630436181031
-12422481 6 18198088978571503435
-12553582 1 18196660819707707926
-13140716 1 18412834585807573273
-13402501 40 18126571120003839734
-14117953 113 18410857625308774141
-14725015 67 17471574326286571443
-14866123 147 18410295775104292347
-15042514 8 18409451362320720080
-15320467 1 18266179620308159162
-15361156 5 18131071481526634284
-15927050 60 18124872357770311757
-17492 89 18265055910717748555
-17627616 140 17901096426469554379
-19141452 34 18339080389055594713
-19315092 285 16340033246484087763
-20028762 73 18342459210738227629
-21033648 29 17917132958105020538
-21421861 104 18049172360059769688
-21796203 349 17901987271479679056
-23559900 14 18193829573140645969
-3383291 50 18408322190529928883
-340366 18 18187368714146300101
-354706 109 18127663042271293352
-3882209 13 17406517752443433886
-4073 2 18412823561037162818
-5080951 261 18045469042363733928
-508706 21 18339928117126677310
-532947 4 17907019478797545669
-613672 6 18264754610272460234
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.92
-11.61
-6.3
-1.2
-13.29
-0.17
-0.05
-4.17
--2.47
--5.02
-0.86
-0.05
-0.7
-0.72
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1266.833
-
-> <PUBCHEM_SHAPE_VOLUME>
-335.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL380386.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL380386.sdf
deleted file mode 100644
index 1a42eaab8e0af451d4c6e82de812476545af3672..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL380386.sdf
+++ /dev/null
@@ -1,632 +0,0 @@
-11516978
-  -OEChem-10062122003D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-    6.2305    3.1110   -0.9991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.6702    1.8532   -1.7695 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8772   -1.8825   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0981    1.2659    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1853    1.3648    0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2593   -0.0883   -0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4682   -3.7995    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4395   -2.4183   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4721    2.6964   -1.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9677   -0.4449   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8330    0.7609   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2404   -1.4281   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0356    2.5283    0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.5840   -0.2991   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5254   -1.7116   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3109   -2.7128   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6987   -2.8295   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6303   -1.3515   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3817    3.1598    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3013    2.0798   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4725    0.4209    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8008   -3.5934    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1685    1.4007   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9931   -0.0498    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5616   -1.8230    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3732    1.9048   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1980    0.4543    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8880    1.4316    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3073    1.4967   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7149    0.4671   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5042    3.2806   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1658    0.6998   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3357    1.6425    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1530   -3.8139   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4809    3.5086    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0459    4.0201    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8991    2.4528    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8630    0.4756   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4229   -4.4727    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4686   -0.8004    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4857   -2.7889    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6178   -1.6196    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1718   -1.0401    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8105    3.3688   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2803    2.4882   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5973    0.0883    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8253    1.8154    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 22  2  0  0  0  0
-  8 18  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 44  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 17  1  0  0  0  0
- 17 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11516978
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-275
-291
-189
-296
-326
-356
-154
-183
-276
-172
-234
-347
-204
-360
-194
-327
-125
-267
-258
-331
-217
-176
-293
-160
-309
-248
-251
-66
-264
-186
-206
-238
-231
-188
-252
-285
-304
-282
-345
-99
-301
-280
-179
-294
-355
-297
-328
-225
-112
-67
-329
-210
-350
-95
-262
-272
-135
-243
-175
-228
-349
-222
-216
-318
-149
-244
-357
-170
-19
-325
-343
-312
-100
-230
-336
-132
-180
-346
-236
-256
-134
-224
-173
-319
-102
-337
-195
-152
-209
-266
-274
-105
-233
-191
-295
-17
-139
-73
-137
-273
-193
-199
-242
-62
-131
-197
-202
-93
-42
-169
-212
-166
-321
-324
-147
-155
-68
-255
-78
-171
-339
-344
-219
-269
-36
-265
-246
-259
-348
-213
-39
-247
-249
-315
-159
-322
-25
-313
-226
-190
-136
-354
-351
-314
-49
-133
-292
-278
-89
-237
-27
-187
-250
-227
-75
-15
-177
-111
-181
-323
-163
-245
-306
-64
-308
-335
-254
-107
-316
-358
-128
-80
-220
-104
-281
-203
-232
-118
-298
-317
-141
-6
-261
-342
-178
-115
-207
-138
-91
-330
-143
-270
-287
-150
-32
-185
-196
-283
-359
-50
-76
-70
-235
-239
-277
-72
-240
-130
-34
-106
-205
-340
-303
-305
-215
-338
-332
-55
-33
-97
-198
-87
-96
-129
-156
-94
-16
-334
-29
-182
-44
-103
-123
-221
-13
-47
-82
-69
-174
-5
-263
-302
-113
-320
-43
-148
-168
-122
-307
-117
-24
-341
-60
-4
-271
-124
-119
-26
-223
-101
-57
-90
-35
-146
-260
-184
-52
-310
-353
-83
-157
-9
-45
-81
-126
-56
-201
-65
-109
-28
-41
-290
-86
-38
-253
-51
-53
-241
-140
-63
-151
-74
-161
-200
-229
-208
-71
-2
-162
-37
-79
-21
-333
-284
-165
-98
-58
-127
-268
-48
-311
-142
-59
-110
-300
-46
-77
-31
-114
-192
-23
-167
-158
-299
-40
-108
-92
-54
-7
-352
-121
-120
-214
-20
-164
-257
-84
-11
-18
-12
-145
-144
-288
-279
-116
-286
-30
-289
-61
-218
-22
-10
-211
-14
-88
-153
-8
-85
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 -0.14
-11 0.41
-13 0.33
-14 -0.15
-15 0.08
-16 0.31
-17 -0.15
-18 0.41
-2 -0.19
-20 0.57
-21 0.1
-22 0.47
-23 0.19
-24 -0.15
-25 0.28
-26 0.18
-27 -0.15
-28 -0.15
-3 -0.36
-32 0.15
-33 0.36
-34 0.15
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-44 0.37
-45 0.37
-46 0.15
-47 0.15
-5 -0.9
-6 -0.6
-7 -0.62
-8 -0.62
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 9 donor
-3 6 8 18 cation
-3 7 8 22 cation
-6 10 12 14 15 16 17 rings
-6 21 23 24 26 27 28 rings
-6 7 8 12 16 18 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00AFBC3200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.8464
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186525414713409505
-10411042 1 17330274381810176414
-10670039 82 18337117847432038284
-10937287 8 18413108333763214607
-12107183 9 18263912277566499322
-12236239 1 17751630195069902502
-12390115 104 18342187677650282408
-12422481 6 17749105552314576012
-12596602 18 17386557106672446602
-12788726 201 18049723211301646030
-12930653 34 18410578387899741647
-13140716 1 18265331707669280683
-13540713 4 18338531741934138711
-13965767 371 18186796942561557036
-14251764 75 18271255910821784425
-14294032 229 18200035186940445375
-14739800 52 17987500559668448384
-14790565 3 18337676424708084980
-14848178 96 18341329985608488088
-14849402 71 18123477076998147594
-15238133 3 18341042017654316488
-21033648 144 18265045843694169917
-21033648 29 18129364047311004784
-21302155 148 18410014351029151873
-21796203 349 17107094386813370563
-21859007 373 17098886141621603581
-23559900 14 18127972992586536935
-245318 6 18336840696796616140
-2748736 6 18339634560343815157
-283562 15 18338233894573692087
-2838139 119 17703780384440678056
-3459 39 18272640277591276736
-350125 39 18338800138724311769
-469060 322 18267884932903799619
-474 4 18338233752316849859
-5104073 3 18262237725072355451
-6034566 193 18335149733807128780
-6058803 2 17842263767586962367
-6371009 1 18265321987952139605
-7064713 232 18336820979128982052
-7288768 16 18186803590823057547
-7808743 9 18411698833033945048
-9849439 229 18409452479001453068
-9981440 41 18408603690527720875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-534.18
-15.04
-4.7
-1.26
-4.28
-1.47
--0.28
--17.28
--1.46
--2.29
-0.11
-0.6
--0.96
--1.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1144.925
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL380454.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL380454.sdf
deleted file mode 100644
index ef34d8f4f7b3b9dbc485553cf2cc4655441b61b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL380454.sdf
+++ /dev/null
@@ -1,494 +0,0 @@
-44411048
-  -OEChem-10062122003D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-    5.9529   -3.6944   -1.3165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7564   -1.8510   -2.0289 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9550   -4.0004    0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1446    2.9324   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3579   -0.2765   -0.0806 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -7.0093   -2.9644    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4006    3.8982    0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5586    0.0433   -0.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1050    2.2097    0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0697   -1.6985    0.6730 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.6202   -0.8688   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8107   -1.9041    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6824   -1.3362    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5545    0.2229   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6503   -3.0032    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5094    1.2024   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8523    2.5078   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1823    0.7956   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8016    1.7020   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8681    3.4033    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4676    3.0230    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1457    1.3592   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4059    4.2867   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6684    3.4441    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6012   -0.7674    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1890   -1.7158   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0482   -0.6237    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2237   -2.5206   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0829   -1.4285    1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6707   -2.3771    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8091   -1.1494    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4808   -1.4954   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3555   -0.0937   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6138   -2.9387    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9008   -1.3169    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8705   -0.9580    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2847   -2.1172    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1944    0.7506   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0990   -0.5938   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0661   -0.2312   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5581   -2.1224    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5137   -3.7889   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0847    4.4324    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1590   -0.2922   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4813    4.4506   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8987    4.9899   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1805    4.4742    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4152    4.1539    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5975    0.0974    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4288   -1.3191    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4753   -2.9979    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44411048
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-100
-158
-192
-196
-200
-135
-138
-38
-40
-22
-204
-191
-113
-69
-7
-55
-106
-93
-122
-168
-56
-116
-180
-72
-102
-120
-165
-51
-47
-194
-74
-166
-202
-129
-83
-16
-186
-26
-125
-25
-144
-77
-174
-70
-171
-89
-198
-183
-181
-81
-44
-94
-112
-178
-162
-176
-149
-190
-53
-78
-75
-87
-52
-68
-177
-31
-124
-159
-167
-21
-110
-39
-118
-147
-86
-148
-84
-187
-108
-206
-4
-160
-104
-24
-146
-170
-155
-58
-50
-98
-119
-57
-175
-54
-161
-172
-145
-163
-76
-126
-18
-105
-101
-80
-156
-34
-128
-197
-115
-209
-59
-45
-91
-19
-96
-32
-137
-9
-123
-195
-173
-46
-97
-95
-12
-169
-133
-99
-140
-199
-153
-85
-35
-134
-64
-103
-207
-30
-151
-62
-132
-29
-3
-141
-15
-205
-189
-188
-23
-73
-60
-42
-11
-88
-184
-131
-61
-63
-37
-127
-154
-121
-5
-114
-157
-36
-8
-48
-130
-107
-71
-33
-152
-20
-193
-109
-92
-28
-143
-49
-164
-79
-90
-66
-13
-41
-43
-82
-65
-67
-2
-111
-179
-201
-150
-142
-182
-208
-139
-203
-27
-17
-185
-10
-117
-14
-6
-136
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-10 0.06
-11 0.27
-13 0.27
-14 0.41
-15 0.57
-16 -0.14
-17 0.08
-18 -0.15
-2 -0.19
-20 -0.15
-21 0.31
-22 0.41
-23 0.28
-24 0.47
-25 0.1
-26 0.19
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.57
-30 -0.15
-4 -0.36
-40 0.15
-41 0.37
-42 0.37
-43 0.15
-44 0.4
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 24 cation
-3 8 9 22 cation
-5 5 10 11 12 13 rings
-6 16 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 7 9 19 21 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A8A800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.9551
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409448081045580772
-10940486 97 18042694892501256812
-11409948 41 17911503605560934871
-117089 54 18341057307121257486
-11963148 33 18048025561137860042
-11991303 11 17823699656039562821
-12107183 9 18270415918861878377
-12422481 6 17703794708451964271
-13140716 1 18340762642115208240
-13533116 47 18266743674347081531
-13540713 4 18337936948491889157
-13785724 45 18411990178045948895
-13911852 28 18338796836057920087
-14028597 1 17417256588434014808
-14725015 67 18335693949398210691
-14866123 147 18336829672469869361
-15274700 259 17170369851584570695
-15510800 12 18340761568141081102
-15927050 60 17976536110148290523
-17138139 8 17822291233025558426
-17492 89 18411134744772135636
-17909252 39 18339084890750598192
-18393751 57 17550087604147934160
-19301679 30 18410857707171686707
-19611394 137 18409158923458308258
-20775530 9 18040719160035893394
-21133410 58 18049430737615940759
-21279426 13 18187632627644457997
-21315759 227 18262788580460934030
-21703447 108 18337661018465241776
-22440779 20 16765128326348539398
-23559900 14 18335972130145677981
-3380486 145 17273953797484697756
-3383291 50 18195245512758589425
-3421961 26 18339360893400760265
-345986 75 17774451589137609833
-404807 14 18411992343026789531
-4073 2 18195805172946201946
-44062 13 18264490589715708332
-484985 159 18262797346726171903
-50009960 94 17899388030055293746
-5104073 3 18343580746198863601
-5309563 4 18411984641406628982
-5486654 36 18334859359610773152
-56633871 153 18202279221316272287
-613672 6 18268407089152711606
-7970288 3 18410856529834436366
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.34
-14.98
-6.19
-1.26
-0.36
-2.47
-0.07
--22.22
-0.93
--3.95
-0.13
-1.41
--0.78
-2.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1248.666
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL380889.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL380889.sdf
deleted file mode 100644
index 1c263651c40461fa6e356b3e345d561eaa49bf89..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL380889.sdf
+++ /dev/null
@@ -1,416 +0,0 @@
-44411161
-  -OEChem-10062122003D
-
- 58 60  0     1  0  0  0  0  0999 V2000
-    6.8992   -1.1590   -2.2053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4326    0.2013   -1.3137 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7406    2.4924   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2998    0.3278    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0306   -0.3104   -0.9633 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.5744   -2.7188    0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7644    1.0750   -0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8872    3.5403    0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8566   -0.4373    0.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5177    1.8108    0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3584   -0.8851   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.2533   -2.1466    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2750   -0.2969    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1818    0.7192    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3054   -1.0599   -1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1839    0.2109   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1342    0.3122    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4606    2.0667    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1715    1.2608    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9027    2.6245    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4233    3.0040    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5272   -3.6435    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0710   -3.4013   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5079    0.9203    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1409    3.0838    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0103   -1.1766    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9347    3.8914   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7885   -0.8363   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3774   -2.2542    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9339   -1.5735   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5227   -2.9912    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3010   -2.6511   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8210   -1.1059   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8466   -1.9095    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5903   -2.9005   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8540   -1.2851    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8858   -0.0157    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8736   -1.0813   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0800   -2.0926   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3563   -0.5669   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3381   -0.7454    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5890    4.0668   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8326   -4.4737    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5208   -4.0616    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2254   -3.1228    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0487   -3.8548   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3954   -4.1962   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2340   -2.7077   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6441    0.9760   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3333    1.8536   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2470   -0.9022    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9295    3.8264    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0097    4.0492   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4446    4.2431   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6416    4.4693    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7807   -2.5302    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8087   -3.8301    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1908   -3.2348   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 16  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 49  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 24  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 24  2  0  0  0  0
- 10 25  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44411161
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-25
-18
-22
-23
-36
-88
-68
-41
-78
-106
-24
-56
-65
-17
-30
-109
-33
-99
-14
-92
-108
-27
-10
-45
-103
-77
-13
-84
-7
-12
-90
-3
-63
-115
-39
-44
-50
-74
-102
-15
-16
-47
-69
-72
-64
-85
-105
-21
-32
-110
-54
-80
-71
-53
-31
-8
-57
-40
-52
-5
-37
-62
-1
-91
-114
-82
-111
-46
-104
-26
-94
-61
-83
-20
-59
-86
-4
-100
-42
-48
-49
-79
-51
-112
-87
-66
-67
-81
-19
-113
-35
-97
-76
-38
-101
-60
-9
-2
-70
-89
-11
-95
-34
-29
-107
-28
-43
-58
-55
-98
-96
-93
-75
-73
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.33
-12 0.27
-13 0.41
-14 -0.14
-15 0.27
-16 0.57
-17 -0.15
-18 0.08
-2 -0.19
-20 0.31
-21 -0.15
-22 0.27
-23 0.27
-24 0.41
-25 0.47
-26 0.1
-27 0.28
-28 0.19
-29 -0.15
-3 -0.36
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.57
-41 0.15
-42 0.15
-49 0.37
-5 -0.81
-50 0.37
-51 0.4
-52 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 25 cation
-3 9 10 24 cation
-6 14 17 18 19 20 21 rings
-6 26 28 29 30 31 32 rings
-6 8 10 19 20 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A91900000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.8635
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11023808600822997108
-10050765 1 18411416202654074880
-10622 236 17629173169373183871
-11135926 11 18125141987032600076
-117089 54 18265622159428638723
-11763715 3 18261692448862040165
-11963148 33 17979629357747315406
-11991303 11 17969776381459842133
-12107183 9 18342464690936799001
-12166972 35 17967257481608247334
-12422481 6 17346599664191456279
-13540713 4 18269254859678303040
-1361 87 17822860908718826419
-13690498 29 18411142407336560172
-13782708 43 17775560944445195399
-13911852 28 18339918346481903335
-14251764 30 18408604790197291755
-14347332 77 18409727339744586028
-14420673 8 18411420584005396139
-14866123 147 18339641119328049577
-15064986 96 17917726716391969487
-15250474 111 18043242436617788962
-15361156 5 18260841396754386009
-17492 89 18410848893165611249
-17686467 74 18341038620651423866
-17909252 39 18411419531669538642
-18393751 57 17407938347099461024
-19841028 212 18055627568028213359
-20775438 99 17977087282827535858
-21682296 61 18341896346446814327
-21703447 108 18339631348008711800
-22950370 63 18409450301700927971
-23522609 53 18123503576793935296
-23559900 14 18411125953069266849
-2748736 6 9079115535929237458
-3004659 81 18114461155118333634
-335352 9 18339356354443709645
-3737641 26 18338513174357462081
-44062 13 18268144271382026804
-44880168 125 17418374654098833462
-46194498 28 17532645939594925556
-50009960 94 18117811452568199258
-5104073 3 18131635616627122897
-6201320 77 15839892616164228654
-6697151 62 18128796643049761645
-7970288 3 18410287004138385490
-8863177 126 18335986462351038803
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.52
-17.42
-4.95
-1.37
-3.98
-1.16
--0.48
--19.16
--3.17
--2.7
-0.97
-0.88
--0.89
-0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1300.958
-
-> <PUBCHEM_SHAPE_VOLUME>
-343.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL381207.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL381207.sdf
deleted file mode 100644
index 670c9f3a1888f6540c35bc850d6d2af6d02191e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL381207.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-6540005
-  -OEChem-10062122003D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -6.7092    0.2507   -1.9418 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2671   -3.1967    0.8470 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7957    2.4573   -0.2642 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0525    2.5716   -1.5497 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8729    3.0431    0.5655 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0194    0.4983   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8874   -1.5178    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7659    1.0438    0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3822    1.0634    2.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1048    0.4024    2.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1895   -1.4492    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5018   -0.1223   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4286    0.3523    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1182   -0.4803   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0655   -0.2229   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6723    0.5918   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7853   -1.7890   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1273    0.4858   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3175    0.6089    1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4502   -1.1709   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4545   -0.6675   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4479   -2.1351    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7899    0.1395   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5347   -1.0104    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5284    1.2507    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0365   -0.6957   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1407    0.7498   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8151    0.3155   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5426   -1.9141    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1672   -0.1478    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8681   -1.4798    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4601    2.1744   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5516   -2.5516   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3777    1.5114   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0902   -1.6967   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6069   -0.0259   -3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1567   -0.6410   -4.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1975   -3.1601    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0781    0.9422   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0559   -2.4910    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3683    1.6159    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0737    1.0643   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0768    0.6037    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2727    0.0663    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0525   -2.4329    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2056    0.1715    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6670   -2.1790    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 16  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 25  2  0  0  0  0
- 10 19  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 29  2  0  0  0  0
- 25 41  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  1  0  0  0  0
- 28 42  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6540005
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-12
-20
-6
-15
-18
-9
-8
-19
-11
-7
-10
-14
-13
-16
-2
-3
-4
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.9
-11 -0.55
-12 -0.05
-14 0.05
-15 -0.14
-16 0.3
-17 -0.15
-18 -0.15
-19 0.41
-2 -0.19
-20 0.12
-21 0.18
-22 -0.15
-23 -0.15
-24 0.12
-25 0.47
-26 0.69
-27 -0.14
-28 -0.15
-29 0.19
-3 -0.34
-30 -0.15
-31 -0.15
-32 1.16
-33 0.15
-34 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.37
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.37
-46 0.15
-47 0.15
-5 -0.34
-6 -0.57
-7 -0.55
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 cation
-1 10 donor
-1 11 donor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-3 8 9 25 cation
-5 1 12 13 15 16 rings
-6 14 17 18 20 22 23 rings
-6 24 27 28 29 30 31 rings
-6 8 9 13 16 19 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-0063CAE500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.6373
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.951
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17312822692998424406
-10299344 5 18131628971822176286
-10319926 262 15574715802800447367
-10554248 39 18272088275731643182
-10638233 991 18273494589409964968
-10835480 77 18334569192258155926
-10906281 52 18202291302816266727
-11007060 377 17894625994103804003
-11315181 36 18059849572434547647
-11524674 6 17095249107755361971
-12098696 120 17749679588860626364
-12539765 74 18060145310059074463
-13383668 251 17822854320639335749
-13782708 43 9583528615821868002
-14251764 18 18202561783166848559
-14849402 71 18341333383286874337
-14856354 85 16917060101668382639
-15183329 4 17632297886623709968
-15276724 80 18411978040305522436
-15326921 28 13697240247905732807
-15400415 2 18335415833592658634
-15419008 47 16950279589948043781
-15419008 91 16588012528819033005
-1577012 14 18131070441500742389
-20157964 124 18335134290048776478
-20721686 56 17967529086850455549
-21033648 29 17313094229769147623
-21130935 74 18334577953443625970
-21792934 111 17530966861133490989
-21814621 53 16588854677548222882
-23081809 10 18060131042172292270
-23522609 53 18059587887681070408
-23569914 152 11668451005383850393
-23576562 1 17058636589904342460
-25269216 80 16988278802335353357
-2747138 104 17023190396466448925
-328310 630 18412826910415405765
-3383291 50 15430330148165981121
-394071 54 18335422357430950102
-397830 11 17168154488980635136
-4073 2 18041279971592071362
-4169191 19 18410009961635755636
-44555599 121 18272652346365397920
-445580 37 16774082869219425873
-504843 32 18339641247729676111
-5104073 3 18260545675688257394
-5109719 28 17313107488249002036
-5265222 85 15984244361879237431
-5364581 5 16589162699770798005
-58083652 198 18335129869620333937
-58902169 19 17989483031047501684
-5911458 16 18131359591621350593
-6328613 192 18342458166148109992
-9953998 17 16805608049948127697
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.53
-26.61
-2.34
-1.86
-15.74
-0.46
--0.48
-11.96
-2
-5.46
-0.19
--4.76
-0.26
--3.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1325.462
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL382638.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL382638.sdf
deleted file mode 100644
index 5fb3b94cf36d733b7668148c85bd9be3c36879c1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL382638.sdf
+++ /dev/null
@@ -1,619 +0,0 @@
-11546457
-  -OEChem-10062122003D
-
- 51 54  0     1  0  0  0  0  0999 V2000
-    6.0526   -0.9768    2.3201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.0173   -2.4464   -0.0671 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6976   -0.9700    0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7316    2.2125    0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1818   -1.2035    0.1134 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -6.4868   -2.3066   -0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7396    3.7543    0.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2602    0.2700   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6068    2.3937    0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1239   -2.2507   -0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7486   -3.4855    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9841   -1.8879    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5795   -3.0379    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8794   -0.2577   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4957   -1.7658    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9244    0.8098   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3956    1.9901    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5605    0.6022   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3426    1.5951   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4910    2.9727    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1153    2.7978    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7233    1.4571   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4087    2.8430   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0540    3.5002    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4655   -0.4165   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0927   -0.3652    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0475   -1.1568   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2904   -1.0477    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2454   -1.8390   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8668   -1.7847   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0496   -2.4844   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4146   -4.2849   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5642   -3.8813    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3686   -1.2665    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3684   -2.2844   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9463   -2.6879    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8614   -3.8443    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8067    0.1932   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4546   -0.7734   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2116   -0.3269   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4595   -2.0557   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2926   -2.9723   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8737    3.8955    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7795   -0.0199   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0961    2.4383   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2184    3.9205   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4822    2.6743   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7373    4.2743    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6451    0.1950    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5751   -1.2081   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6944   -2.4128   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 41  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 30  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11546457
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-279
-198
-267
-287
-147
-228
-63
-135
-195
-159
-237
-281
-108
-144
-30
-93
-236
-174
-207
-145
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-61
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-254
-308
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-97
-106
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-90
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-328
-105
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-235
-173
-121
-242
-69
-118
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-223
-132
-128
-334
-73
-238
-70
-224
-304
-124
-80
-310
-261
-220
-119
-307
-301
-88
-291
-251
-189
-95
-311
-94
-313
-265
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-302
-82
-131
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-234
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-24
-249
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-84
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-103
-271
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-55
-165
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-64
-187
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-143
-98
-245
-96
-332
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-209
-28
-59
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-51
-79
-219
-44
-258
-120
-331
-210
-151
-160
-117
-126
-175
-156
-321
-5
-221
-202
-244
-278
-191
-193
-164
-214
-277
-316
-74
-327
-167
-26
-41
-188
-295
-78
-29
-314
-312
-333
-129
-81
-21
-185
-123
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-134
-222
-283
-48
-230
-276
-253
-146
-10
-212
-57
-139
-183
-326
-46
-268
-136
-318
-338
-298
-56
-125
-266
-89
-36
-330
-194
-196
-8
-247
-225
-229
-16
-206
-335
-27
-113
-303
-157
-112
-286
-217
-38
-53
-77
-40
-122
-170
-274
-127
-50
-42
-282
-162
-211
-184
-317
-142
-264
-275
-186
-49
-325
-76
-232
-133
-34
-110
-22
-259
-300
-12
-200
-83
-152
-181
-15
-155
-172
-215
-178
-115
-138
-37
-255
-179
-216
-320
-114
-43
-17
-20
-227
-71
-54
-208
-18
-62
-33
-213
-85
-246
-323
-19
-92
-163
-52
-309
-218
-2
-7
-243
-262
-47
-87
-111
-45
-107
-23
-306
-3
-273
-99
-141
-269
-285
-39
-6
-130
-241
-315
-171
-150
-204
-13
-14
-86
-67
-148
-252
-154
-324
-161
-31
-169
-149
-176
-250
-272
-35
-100
-180
-75
-263
-140
-299
-294
-65
-166
-4
-91
-192
-109
-9
-260
-66
-104
-199
-68
-32
-226
-319
-60
-280
-293
-116
-153
-25
-168
-101
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.27
-14 0.41
-15 0.57
-16 -0.14
-17 0.08
-18 -0.15
-2 -0.19
-20 -0.15
-21 0.31
-22 0.41
-23 0.28
-24 0.47
-25 0.1
-26 -0.15
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.57
-30 0.19
-4 -0.36
-40 0.15
-41 0.37
-42 0.37
-43 0.15
-44 0.4
-48 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.15
-6 -0.8
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 24 cation
-3 8 9 22 cation
-5 5 10 11 12 13 rings
-6 16 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 7 9 19 21 22 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B02F5900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.9394
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410856589795199501
-10622 236 17460300067769341370
-1100329 8 18339083692238710873
-11135609 12 18411412951384463296
-11828532 37 18043816600762871107
-11963148 33 17979067512027484254
-12107183 9 18200611237012890817
-12760667 363 18410294726895278287
-13140716 1 18343304755721348496
-13533116 47 18268431415957888385
-13540713 4 18339344349572585549
-13782708 43 17606965268466244467
-140371 6 18128265480297147156
-14725015 67 18410007754334171779
-14866123 147 18410582752044865915
-15042514 8 18411985719759671517
-15351339 4 18115018593975152235
-15927050 60 18051130294796725703
-17138139 8 17894911832957029442
-17492 89 18339922722373076541
-17627616 140 17899694562034453355
-17686467 74 18411411797229912672
-17980427 23 12535335814038566210
-19315092 285 16126383796311215063
-19611394 137 18412818106782164154
-20403669 9 18410860983625474926
-20567600 70 18336822078777558520
-21033648 29 17560785607746604922
-21279426 13 18336256925780240661
-21703447 108 18266451182304736904
-22889206 1 17270306940279203928
-23559900 14 18263641934680613893
-23572383 38 18272083851772532966
-3004659 81 18113340829862919558
-3383291 50 18339924818986978259
-3421961 26 18270121364892190016
-3882209 13 17408489168202407486
-4073 2 18269554954081422890
-50009960 94 17901923542718907394
-5104073 3 18273213105822487392
-513202 73 18114475526289896529
-5486654 36 18335994098633878129
-613672 6 18342444916585471630
-9709674 26 18339079414424611389
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-575.34
-15.18
-4.83
-1.33
-9.05
-2.12
-0.19
--15.24
-0.62
--3.56
-0.99
-1.71
--0.6
-1.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1248.998
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL382822.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL382822.sdf
deleted file mode 100644
index de598f88a1512b1a60dd650fe9300532074458d8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL382822.sdf
+++ /dev/null
@@ -1,509 +0,0 @@
-44410955
-  -OEChem-10062122003D
-
- 57 60  0     1  0  0  0  0  0999 V2000
-    6.4513   -1.9613   -1.7851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8648   -0.6646   -2.3837 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7720   -0.7515    1.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1074    1.8681   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4709   -1.3081   -0.7416 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8281   -2.0233    1.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0181    3.8043    0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1544    0.5782   -0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0806    2.6705    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5691   -2.2608   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.4245   -3.4889    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5364   -2.1003   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8131   -3.1377   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7949   -0.4516   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0742   -1.6086    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0635    0.6806   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7520    1.7846   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6795    0.6212   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0133    1.6728   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2274   -1.4698    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0345   -3.0426    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0557    2.8263    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6709    2.7929    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3958    1.6754   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7312    3.0355   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3219    3.6883    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3600    0.0010   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2057   -0.6202   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7111    0.0497    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4026   -1.1927   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9079   -0.5229    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7537   -1.1442    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7570   -2.5461   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4536   -3.7557    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0427   -4.3550   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1998   -2.5884   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4240   -1.4983   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3444   -4.0113   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4130   -2.7033    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5304    0.0005   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1243   -1.0211   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1585   -0.2529   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0986   -2.2721    3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8614   -0.6910    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7447   -1.0387    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4491   -2.5838    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6618   -3.8764    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7338   -3.4355    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5471    3.7090    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8855    0.2896   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8069    2.9334   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4089    3.9412   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5968    3.1083    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8419    4.5062    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0629    0.5144    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1797   -0.4884    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6828   -1.5869    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 24  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 49  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410955
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-214
-51
-178
-11
-207
-121
-28
-149
-202
-192
-126
-92
-216
-189
-6
-151
-128
-212
-146
-123
-45
-215
-161
-48
-101
-13
-135
-29
-40
-18
-197
-70
-221
-5
-140
-67
-129
-33
-79
-47
-144
-148
-191
-118
-103
-200
-138
-35
-156
-14
-71
-38
-54
-22
-163
-193
-124
-56
-198
-10
-76
-199
-157
-44
-203
-75
-219
-141
-122
-150
-147
-183
-173
-177
-160
-187
-4
-96
-143
-91
-78
-55
-12
-127
-68
-169
-152
-9
-53
-188
-100
-81
-63
-165
-206
-162
-159
-107
-115
-77
-208
-179
-170
-23
-168
-26
-2
-108
-213
-180
-60
-114
-175
-97
-88
-137
-64
-166
-201
-117
-41
-65
-73
-164
-83
-43
-27
-49
-209
-204
-205
-69
-185
-25
-50
-30
-87
-186
-80
-142
-139
-181
-39
-86
-174
-46
-24
-217
-132
-95
-105
-72
-3
-112
-19
-58
-84
-210
-155
-211
-176
-42
-167
-8
-62
-182
-15
-222
-32
-184
-34
-154
-94
-59
-99
-113
-66
-171
-196
-131
-52
-37
-90
-145
-98
-85
-172
-220
-17
-133
-109
-106
-20
-130
-136
-134
-194
-195
-218
-93
-31
-61
-120
-7
-119
-89
-21
-116
-190
-111
-16
-153
-125
-102
-82
-110
-104
-74
-57
-36
-158
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.27
-14 0.41
-15 0.57
-16 -0.14
-17 0.08
-18 -0.15
-2 -0.19
-20 0.3
-21 0.3
-22 -0.15
-23 0.31
-24 0.41
-25 0.28
-26 0.47
-27 0.1
-28 0.19
-29 -0.15
-3 -0.57
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.36
-42 0.15
-49 0.15
-5 -0.81
-50 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.66
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 8 donor
-3 7 9 26 cation
-3 8 9 24 cation
-5 5 10 11 12 13 rings
-6 16 17 18 19 22 23 rings
-6 27 28 29 30 31 32 rings
-6 7 9 19 23 24 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.9664
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.919
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18040726874936640331
-1100329 8 18410848833426881513
-11578080 2 16342271758043401993
-11828532 37 17898844923304518275
-12363563 72 18412829118360944262
-12422481 6 18057910076730678499
-12788726 201 18335146439930975654
-13140716 1 18341322362115981865
-13583140 156 15410626843487035730
-140371 6 18129668474261434372
-14725015 67 18337095873947094571
-14790565 3 17835516025482329617
-14866123 147 18410009923640445707
-15361156 5 18060414686719592972
-15927050 60 18195521498851179967
-16752209 62 18113333124543787058
-17138139 8 18040426707682184098
-17909252 39 18197499743186011064
-19311894 1 18341328903778162393
-19315092 285 15335711812117779559
-19319366 153 17751075808701151315
-19611394 137 18341037619755096120
-20764821 26 18338536169902255534
-20775438 99 17402590335368843823
-20832881 197 18263076764382152691
-21133410 32 16590589870918163450
-21279426 13 18190443017946146663
-23536364 44 18191000435939499487
-23559900 14 18116701018748379261
-3027735 51 18409167684100178979
-3178227 256 18265065648121733297
-3383291 50 18341330007774304115
-4073 2 18342735175218662638
-463206 1 18263353690550530306
-508706 21 18409456868759580774
-5171179 24 18270115845796210385
-5265222 85 18041858241498327396
-57527585 103 17241351086860837035
-9709674 26 18267014132184343973
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-616.5
-11.79
-4.79
-1.85
-13.65
-1.96
-0.41
--7.7
--4.19
--5.06
-0.97
-1.08
--1.07
-1.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1328.587
-
-> <PUBCHEM_SHAPE_VOLUME>
-342.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL382823.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL382823.sdf
deleted file mode 100644
index ef0de00f9cd262f373fd82c7c0ab5a9ae228c164..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL382823.sdf
+++ /dev/null
@@ -1,437 +0,0 @@
-44410956
-  -OEChem-10062122003D
-
- 57 59  0     1  0  0  0  0  0999 V2000
-   -6.8589   -2.8837   -1.5513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3236   -1.4982   -2.1694 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3599   -1.6105   -1.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2604    1.9651   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8143   -2.6138    2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1641   -0.9571    0.0230 N   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5883   -0.3357    2.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0725    3.7732    0.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8750    0.1768   -0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0466    2.4225    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2073   -0.5946   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4980   -1.7101    1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.2669   -1.7338   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3476    0.5604   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3082   -3.1619    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3012   -0.8163   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0348    0.4069   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9093    1.7875   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8540    1.4881   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3583   -1.6324    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2985    2.7324    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0880    2.8580    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2422    1.4011   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4043    3.5617    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0719   -0.4171   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3535   -0.8103   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7497    3.2560    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7848   -1.2574   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5477   -0.1649    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9737   -1.8455   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7366   -0.7530    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4498   -1.5932    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5992   -1.4466   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7248   -0.2726   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5280   -1.2750    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9367   -2.4782   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8153   -2.2907    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7804   -3.2753   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2312   -3.7506    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6827   -3.6657    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7026   -0.1250   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8715   -0.2276   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4579   -0.5614   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4777    3.8354    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2102    0.4638    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1514   -0.1392    3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5026   -0.2457   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0223    4.4040    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1427   -1.4697   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7923   -0.1111   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9288   -0.2636   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8416    3.2158   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5124    3.5042    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4141    4.0256   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0040    0.4742    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1056   -0.5594    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3743   -2.0448    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 23  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 47  1  0  0  0  0
- 10 23  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 44  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 55  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 32  1  0  0  0  0
- 31 56  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410956
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-136
-143
-121
-88
-86
-112
-76
-118
-67
-119
-140
-5
-68
-82
-146
-18
-9
-72
-36
-79
-24
-133
-135
-116
-141
-69
-59
-63
-53
-123
-149
-137
-102
-23
-27
-92
-28
-125
-81
-128
-127
-104
-120
-84
-13
-151
-139
-64
-71
-115
-58
-144
-148
-131
-65
-33
-16
-8
-101
-46
-54
-73
-96
-44
-70
-105
-55
-47
-110
-40
-56
-87
-147
-48
-14
-31
-38
-45
-108
-93
-41
-75
-60
-124
-6
-57
-122
-97
-100
-150
-12
-78
-42
-103
-113
-15
-126
-17
-138
-39
-4
-98
-80
-50
-106
-99
-130
-19
-85
-77
-49
-145
-134
-66
-107
-109
-26
-52
-43
-3
-7
-83
-20
-89
-62
-32
-35
-74
-94
-30
-10
-29
-37
-114
-90
-11
-91
-117
-2
-132
-61
-142
-95
-129
-22
-25
-111
-51
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.62
-11 0.41
-12 0.33
-13 0.27
-14 -0.14
-16 0.28
-17 -0.15
-18 0.08
-2 -0.19
-20 0.57
-21 0.31
-22 -0.15
-23 0.41
-24 0.47
-25 0.1
-26 0.28
-27 0.28
-28 0.19
-29 -0.15
-3 -0.56
-30 0.18
-31 -0.15
-32 -0.15
-4 -0.36
-43 0.15
-44 0.15
-45 0.37
-46 0.37
-47 0.4
-48 0.15
-5 -0.57
-55 0.15
-56 0.15
-57 0.15
-6 -0.81
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 9 donor
-3 8 10 24 cation
-3 9 10 23 cation
-6 14 17 18 19 21 22 rings
-6 25 28 29 30 31 32 rings
-6 8 10 19 21 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.8016
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17897152538147697307
-11991303 11 17826507770124641957
-12107183 9 18200611202901449049
-12422481 6 17632577137266057031
-12553582 1 18411132533185803071
-12788726 201 18334578997167638411
-13140716 1 17692814104948259913
-13631057 29 18336836299124222660
-13690498 29 18336834095463427237
-14117953 113 18131631167568564167
-14251740 57 18202279242558297962
-14767858 380 18115324331828110350
-14931854 50 17967536752697334199
-17492 89 18411416168108661110
-19319366 153 18045218490523703268
-19841028 212 18197492030105827167
-20028762 73 18202002153028845975
-20775530 9 18333731312710697957
-208703 8 18271525390171102303
-21033648 29 13254255864991179209
-21421861 104 18410012156401142513
-21703447 108 18338225055045706993
-21774942 28 12829480459253010358
-21796203 349 17980238375967469851
-23522609 53 17910998816909935733
-23559900 14 18200309897227652772
-25222932 49 18050288369237535935
-25269216 80 15792020008856047347
-3004659 81 18333729130909288935
-345986 75 18201722877597136577
-404807 78 16662071324193110746
-463206 1 18264489658167098379
-57527295 17 18040429971925536691
-6058803 2 17681277651461191984
-6823239 73 18130782297167880032
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-610.63
-16.52
-4.34
-2.01
-7.73
-3.07
--0.95
--15.55
-5.53
--0.22
--0.6
--2.19
--1.92
--1.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1295.857
-
-> <PUBCHEM_SHAPE_VOLUME>
-343
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL383172.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL383172.sdf
deleted file mode 100644
index 8b88f40550a555408a22e586739eb03344919d13..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL383172.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-11235063
-  -OEChem-10062122003D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-    5.1955   -0.2339   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4012    4.4729    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4221    0.2707    0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6815    0.8769    1.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2858   -2.1954    0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6119   -0.3572    1.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2711   -2.5466   -1.7726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5591    1.0836    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5174    3.4281    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2942    1.3286    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9713    2.6411   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7337    1.0657    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6716    2.5425   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8074    1.5356   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1489    0.0534    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3705   -0.9912    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1122   -1.1481    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4376    0.6210    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1073   -2.3283    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8682   -1.8507   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7224   -3.5818    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8953   -1.1902   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2812   -1.3042   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1084   -3.6956    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8877   -2.5569   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9122   -4.8182    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0946   -0.1173   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1287    2.3634   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3741    2.6405   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5030    3.9914   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2388    1.4228    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9000    2.8353   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4025    3.4758    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4154    1.6723    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0332    0.0178    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0415    3.5190   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9745    2.1822   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7830    1.9796   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6692    0.6910   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6319   -0.1202   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8009   -3.0555   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0610    1.2718    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3993   -0.2322   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5972   -4.6636    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9663   -2.6679   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2956   -4.7244    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5473   -5.7001    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2696   -5.0121   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6693    1.0774    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1012    2.0014   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2648    4.7179   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  2  0  0  0  0
-  2  9  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 20  3  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 50  1  0  0  0  0
- 30 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11235063
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-101
-53
-14
-75
-85
-12
-93
-82
-65
-76
-61
-92
-71
-69
-100
-68
-18
-38
-23
-34
-86
-24
-51
-64
-22
-83
-89
-45
-106
-40
-19
-104
-102
-103
-56
-99
-78
-54
-42
-91
-96
-94
-73
-55
-33
-7
-107
-70
-36
-59
-84
-10
-81
-79
-41
-17
-50
-39
-97
-13
-21
-98
-43
-9
-57
-48
-74
-105
-26
-28
-27
-80
-87
-58
-47
-66
-62
-11
-15
-88
-31
-77
-52
-46
-60
-5
-20
-4
-72
-25
-29
-8
-3
-30
-49
-37
-2
-95
-6
-67
-16
-35
-32
-90
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.37
-15 0.41
-16 0.07
-17 0.41
-18 0.47
-19 0.1
-2 -0.02
-20 0.48
-21 -0.14
-22 -0.15
-23 0.09
-24 -0.15
-25 -0.15
-26 0.14
-27 0.54
-28 0.35
-29 -0.15
-3 -0.87
-30 -0.01
-4 -0.62
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-49 0.37
-5 -0.6
-50 0.15
-51 0.15
-6 -0.62
-7 -0.56
-8 -0.49
-9 -0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 3 donor
-1 5 cation
-1 5 donor
-1 7 acceptor
-1 8 donor
-3 3 4 15 cation
-3 4 6 18 cation
-5 10 11 12 13 14 rings
-5 2 9 28 29 30 rings
-6 19 21 22 23 24 25 rings
-6 4 6 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00AB6EF700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.1872
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.027
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 17825124841846427667
-10673678 19 18411421700511861135
-10675989 125 18411985732729229752
-10937287 8 18338803441569973706
-11374522 174 18189637057873517877
-11479125 193 18336808849952116741
-12788726 201 17274543092914803603
-13583140 156 18190759539476736603
-13878862 14 18189039937217402316
-13944108 23 18191314784432733380
-13965767 371 18041271184473436294
-14739800 52 17387119893839376457
-15082195 135 18342452625629949931
-15198563 99 17476363176357226238
-15439362 3 18410578427176322364
-19053607 189 18338508768096310352
-20715895 44 18411134753900088800
-21033648 29 17603310370764232036
-21049683 118 17385721391936160403
-21133410 221 16120757720304444240
-21344244 78 17611168378916994282
-21388113 180 18335421283109468293
-22122407 14 18267035968146158857
-23522609 53 17774455876290535385
-23559900 14 18338238137410498411
-2838139 119 18262232210645336565
-376196 1 18334577962307704602
-4173938 77 18268160776746049989
-474 4 18411426102896102962
-6036956 94 17470731477457015237
-6371009 1 18341611486977696688
-6697151 62 17683224886180365915
-9981440 41 18194965382148866834
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-570.78
-15.8
-6.04
-1.25
-14.74
-0.52
--0.15
-17.38
-4.82
--10.11
-0.53
-1.46
-0.13
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1237.358
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL383246.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL383246.sdf
deleted file mode 100644
index fe1fa7b55dd3ddf254b7208396dfb5b060f051d9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL383246.sdf
+++ /dev/null
@@ -1,418 +0,0 @@
-44411183
-  -OEChem-10062122003D
-
- 68 71  0     1  0  0  0  0  0999 V2000
-    6.4121   -4.5855   -1.1604 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4327   -2.5116   -1.8777 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7174    1.3912   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5136    3.4009   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4103   -2.3138   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1398    0.3178    0.5189 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.2624    2.1175    0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2067    3.7615    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6968   -0.3027   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6204    1.8186    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5133   -0.0787    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5206   -1.0458   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1551   -0.7363    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9067   -1.6579   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5168   -1.3604    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7048   -2.9440   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2298    1.2005   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3934    0.5748   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4771   -0.7155    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8161   -1.8983   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9566   -4.0327    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1764    1.4253   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2931    2.7949   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0822    0.8325   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2252    1.6173   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8484    3.5685   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1202    3.0015    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5118    1.0871   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5400    4.8090   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3975    3.1289    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6589   -1.2104    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0136   -2.3168   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2601   -1.0042    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9696   -3.2172   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2162   -1.9046    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5709   -3.0112    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8259   -1.8815   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2382   -0.5740   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2726   -0.0480    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5809   -1.5910    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5965   -0.8959   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8031   -2.4033   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8743   -1.8517    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1924   -0.5238    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6918   -3.4371   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9824    1.1310   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0800   -0.3512   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4119   -0.4906    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5261   -1.7231    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8344   -0.7235    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0668   -1.5459    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6247   -1.0372   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7364   -2.3588   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0961   -3.6389    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1298   -4.7515    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8651   -4.5905    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7948    1.9687    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7195    3.0150    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1562   -0.2402   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8101    4.6409    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5888    5.1210   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0131    5.3549   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1789    5.0661    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1628   -0.6603   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2688    3.7467    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9909   -0.1583    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6821   -1.7461    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3169   -3.7047    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 23  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 57  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  2  0  0  0  0
-  9 28  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 28  2  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 45  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 21 55  1  0  0  0  0
- 21 56  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 26  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 59  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 60  1  0  0  0  0
- 29 61  1  0  0  0  0
- 29 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 65  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 66  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44411183
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-62
-47
-41
-93
-85
-27
-43
-57
-38
-42
-89
-60
-30
-35
-44
-55
-87
-68
-75
-81
-33
-22
-34
-92
-32
-16
-28
-95
-23
-66
-73
-54
-83
-71
-96
-36
-86
-72
-53
-67
-19
-15
-29
-8
-88
-48
-65
-4
-40
-37
-91
-79
-46
-94
-26
-18
-90
-17
-70
-63
-20
-45
-74
-76
-5
-80
-51
-9
-64
-21
-78
-24
-77
-39
-56
-52
-25
-7
-49
-31
-59
-14
-13
-11
-84
-3
-69
-10
-12
-82
-2
-61
-58
-50
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.33
-14 0.27
-15 0.27
-16 0.27
-17 0.57
-18 0.41
-19 0.27
-2 -0.19
-22 -0.14
-23 0.08
-24 -0.15
-26 -0.15
-27 0.31
-28 0.41
-29 0.28
-3 -0.57
-30 0.47
-31 0.1
-32 0.19
-33 -0.15
-34 0.18
-35 -0.15
-36 -0.15
-4 -0.36
-5 -0.81
-57 0.37
-58 0.37
-59 0.15
-6 -0.81
-60 0.15
-64 0.4
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 16 20 21 hydrophobe
-3 8 10 30 cation
-3 9 10 28 cation
-6 22 23 24 25 26 27 rings
-6 31 32 33 34 35 36 rings
-6 5 11 12 13 14 15 rings
-6 8 10 25 27 28 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A92F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.3267
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.144
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410011039889526029
-11135926 11 18266447888803591668
-11409948 41 18126833023390226303
-117089 54 18411423877971421358
-11963148 33 17978506756475485471
-12107183 9 18198634232911635297
-12422481 6 17632009741942486774
-13533116 47 18338517572551361129
-1361 4 18265052625316505451
-1361 87 17604167985576451866
-13782708 43 18113899385959236659
-13911852 28 18410575115076185005
-13989917 61 18338517568357595002
-14118638 360 18341618177993508761
-14347332 77 18409729543099719161
-14866123 147 18121783828991444753
-14910700 183 17910099554475588208
-15361156 5 18261971651916588676
-15513586 35 13539882652921224930
-17492 89 18411419488667409924
-19301676 85 17545315281338132015
-19301679 30 18411980273413839177
-19303781 99 18337373973443871542
-19304671 126 12468360124839514914
-19315092 285 18131353029148309656
-1979834 28 17489873713551924014
-19841028 212 18336547239663392939
-208703 8 18409442579118361794
-21130935 74 18340492283114687939
-21703447 108 18336254700803117240
-23559900 14 18335976498132809512
-23569914 152 17979320155315570511
-23569943 247 18333730187577492995
-2748736 6 9583226211538517958
-3383291 50 17907298745502378672
-3991529 202 18117866476317401603
-4461854 278 17989202686149337646
-474113 269 18342731928244934639
-50009960 94 18188187850620008842
-5104073 3 18202003243881655369
-513202 73 18408888421674534665
-5718773 13 18408601478856829259
-6058803 2 18266200403502462812
-70251023 43 18409166619216769304
-9555976 147 17417545626741852531
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.83
-20.15
-6.36
-1.24
-6.28
-1.52
--0.13
--29.2
--1.64
--4.13
-0.58
--0.5
--0.92
-1.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1489.511
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL383541.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL383541.sdf
deleted file mode 100644
index 077787685d2377b4639f3252dec217403e4455fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL383541.sdf
+++ /dev/null
@@ -1,509 +0,0 @@
-6914613
-  -OEChem-10062122003D
-
- 50 53  0     1  0  0  0  0  0999 V2000
-    2.6222    1.3254   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1347   -2.7854   -1.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0130    0.7016    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7704    4.2642    0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5440   -0.7136   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0741   -0.8073    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7349    0.3359   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.0928   -1.6102    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8064   -2.0210    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2265   -2.7567   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8650    1.5953   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2657   -2.0954   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0775   -1.8371    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0510   -3.3197   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2015   -2.3946    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7551   -3.1242    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5633    2.1216   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2717    1.6282   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7688    3.4265   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7821    2.4597   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4823    3.7575    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1528    1.9830   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5297    0.6808   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9216    0.1967   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9366    1.0492    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1887   -1.1008   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2279    0.5471    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5135   -1.5067   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8548   -1.5033    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6276   -0.3905    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9603   -0.0154   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7111    1.9837    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3923    2.3574   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0893   -2.0222   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9876   -3.2501   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4914   -1.2707    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8498    1.0486    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4384    1.4717    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4835   -3.8868   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7692   -2.2545    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7508   -3.5470    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1190    0.6053   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7478    3.8923   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2575    4.4582    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8997    2.7713   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7849   -0.1090   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7808    2.0680    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4103   -1.7886   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0690    1.1647    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7891   -2.5136   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 37  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  2  0  0  0  0
-  5 27  2  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  2  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 20  2  0  0  0  0
- 18 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 45  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6914613
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-120
-163
-144
-197
-38
-245
-642
-218
-452
-50
-701
-667
-304
-7
-244
-40
-297
-108
-624
-481
-499
-29
-138
-141
-430
-517
-48
-489
-712
-467
-98
-349
-353
-416
-26
-111
-247
-81
-463
-296
-290
-186
-477
-251
-535
-200
-572
-419
-343
-10
-366
-2
-351
-23
-56
-11
-8
-286
-622
-526
-148
-322
-329
-91
-726
-238
-21
-301
-441
-97
-512
-280
-506
-633
-638
-358
-171
-37
-208
-345
-431
-734
-145
-59
-674
-510
-12
-76
-690
-233
-567
-440
-407
-509
-28
-64
-380
-603
-307
-279
-640
-167
-60
-465
-62
-679
-466
-5
-51
-116
-458
-45
-25
-285
-439
-608
-36
-53
-216
-283
-41
-541
-121
-636
-107
-128
-241
-6
-17
-591
-63
-546
-194
-9
-184
-378
-524
-153
-39
-281
-315
-592
-462
-73
-413
-530
-716
-235
-65
-658
-298
-114
-456
-262
-457
-13
-583
-159
-516
-655
-180
-46
-212
-75
-383
-101
-721
-4
-211
-414
-629
-134
-118
-249
-166
-31
-20
-14
-86
-112
-601
-450
-226
-600
-425
-545
-300
-115
-165
-132
-616
-599
-58
-179
-201
-484
-47
-149
-142
-27
-539
-102
-187
-400
-22
-529
-676
-371
-32
-217
-577
-566
-356
-520
-589
-239
-464
-709
-602
-332
-236
-293
-169
-72
-426
-274
-61
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.36
-10 -0.15
-11 0.28
-12 -0.3
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.08
-18 -0.15
-19 0.16
-2 0.03
-20 0.03
-21 0.16
-22 -0.18
-23 -0.18
-24 0.03
-25 -0.15
-26 -0.15
-27 0.16
-28 0.16
-3 -0.99
-34 0.15
-35 0.27
-36 0.15
-37 0.36
-38 0.36
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 0.18
-7 0.27
-8 -0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-5 2 8 9 10 12 rings
-6 4 17 18 19 20 21 rings
-6 5 24 25 26 27 28 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0069823500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.7945
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.913
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18336532847085078410
-10498660 4 18193272984492550375
-108634 29 18261684713731200842
-10864689 126 18264493884483515567
-1100329 8 18265048205461990930
-12166972 35 17386289770707273566
-12838863 1 18335688451935056322
-13140716 1 18193553600454618344
-13402501 40 18335421287387864363
-1361 2 18412544348785582427
-14178342 30 17832977248985981624
-14394314 77 18412263939114645081
-14725015 67 18261944163978149600
-14787075 74 18333733511322224022
-15721738 202 18342747355814941419
-15927050 60 17765149862643255748
-15968369 153 17911517919821066491
-17492 54 18187942685048274564
-17909252 39 17986687965147570694
-20028762 73 18272932764605788350
-20642791 35 18050010995970111529
-20764821 26 17977948212967956044
-21133410 90 17345194608779997976
-21197605 99 18194687188094626843
-21304304 249 18187922846979742202
-22113638 7 18339357590686778932
-23559900 14 18412252944704703185
-338550 245 18263083365451377413
-3680242 22 18260546675961755123
-392239 28 18264489490351793426
-394071 54 18271532992679284683
-463206 1 18409731806990381453
-513532 50 18059586784449228798
-5309563 4 18411416181294782621
-6004065 56 18341324600241744849
-6287921 2 18057052306450830267
-6443956 14 18409169870517873565
-9896288 288 17984134856477906216
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.43
-11.57
-5.16
-1.1
-13.47
-2.12
--0.16
--0.84
-0.35
--2.21
--0.07
--0.56
--0.87
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1203.703
-
-> <PUBCHEM_SHAPE_VOLUME>
-297
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL383760.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL383760.sdf
deleted file mode 100644
index 3da20b4f3e3f6e1c29dc5eb8ee199ddbcabdc45b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL383760.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-44410953
-  -OEChem-10062122003D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-    6.4451   -2.1071   -1.6833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8562   -0.8354   -2.3236 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7314   -0.7825    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1168    1.7472   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4764   -1.4293   -0.6491 N   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.8251   -2.1080    1.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0278    3.7392    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1466    0.4677   -0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0718    2.5966    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5726   -2.3571    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.4260   -3.5744    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5418   -2.2439   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8158   -3.2432   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8029   -0.6066   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0767   -1.6605    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0718    0.5495   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7611    1.6692   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6877    0.4964   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0047    1.5702   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0653    2.7331    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6802    2.7066    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1145   -1.5792    2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3875    1.5802   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7414    2.9318   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3125    3.6282    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3536   -0.0925   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1988   -0.7448   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7065    0.0042    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3971   -1.3004   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9047   -0.5513    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7500   -1.2038    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7388   -2.6777   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4531   -3.8040    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0432   -4.4584   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2060   -2.7639   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4305   -1.6510   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3466   -4.1306   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4151   -2.7813    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5391   -0.1803   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1317   -1.1997   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3595   -2.8253    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1661   -0.3904   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5572    3.6288    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6320   -0.8685    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3855   -2.4067    3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7988   -1.0755    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8771    0.1463   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8172    2.8221   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4210    3.8188   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6056    3.0431    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8320    4.4633    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0590    0.4942    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1780   -0.4790    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6800   -1.6326    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 23  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410953
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-70
-34
-45
-59
-93
-80
-54
-75
-89
-61
-46
-88
-28
-109
-73
-20
-57
-29
-101
-82
-69
-55
-85
-9
-6
-35
-97
-100
-74
-22
-41
-78
-48
-11
-18
-5
-39
-31
-12
-38
-40
-98
-63
-19
-102
-107
-36
-42
-8
-52
-81
-53
-103
-50
-77
-43
-90
-16
-99
-44
-64
-26
-49
-37
-23
-106
-108
-17
-51
-110
-7
-76
-95
-79
-67
-4
-33
-15
-92
-32
-27
-104
-56
-96
-94
-2
-105
-10
-62
-65
-3
-87
-71
-13
-14
-66
-91
-58
-21
-24
-83
-68
-72
-47
-25
-30
-84
-86
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.33
-12 0.27
-14 0.41
-15 0.57
-16 -0.14
-17 0.08
-18 -0.15
-2 -0.19
-20 -0.15
-21 0.31
-22 0.3
-23 0.41
-24 0.28
-25 0.47
-26 0.1
-27 0.19
-28 -0.15
-29 0.18
-3 -0.57
-30 -0.15
-31 -0.15
-4 -0.36
-41 0.37
-42 0.15
-43 0.15
-47 0.4
-5 -0.81
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.73
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 8 donor
-3 7 9 25 cation
-3 8 9 23 cation
-5 5 10 11 12 13 rings
-6 16 17 18 19 20 21 rings
-6 26 27 28 29 30 31 rings
-6 7 9 19 21 23 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A84900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.7194
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18410285883494559233
-11578080 2 16485543620695433521
-12363563 72 18411984693415072438
-12422481 6 18057347122519206691
-13140716 1 18341887511013491969
-13583140 156 14907363878489126966
-140371 6 18129105524271044332
-14114206 34 17894915117931504028
-14725015 67 18337096973537941027
-14790565 3 17906728099336567833
-14866123 147 18409446973718750883
-15361156 5 18060133211711201324
-15927050 60 18195804069086898583
-17138139 8 17967806163706730610
-17909252 39 18196937892765251600
-17980427 23 12535339142722772579
-19311894 1 18340483379368031673
-19315092 285 15191874800526020567
-19319366 153 17605552146172072755
-19611394 137 18340474669780504360
-20775438 99 17400622218113462651
-21133410 32 16517969322610773938
-21279426 13 18189880072324667879
-21703447 108 18194671790415149544
-22440779 20 16695325890867447422
-23536364 44 18189874540343545799
-23558518 356 18261671597112120805
-23559900 14 18116982485187902797
-3027735 51 18335138670119392443
-3178227 256 18264501594403882409
-3383291 50 18412824651869425267
-4073 2 18342453700226212126
-508706 21 18410300189798741238
-5104073 3 18272643580216022648
-5171179 24 18269552900137749905
-57527585 103 17096671845009140603
-9709674 26 18338790246998027741
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-595.92
-12.17
-4.64
-1.82
-13.93
-1.8
-0.53
--9.19
--3.57
--5.18
-0.73
-1.08
--1.14
-1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1288.052
-
-> <PUBCHEM_SHAPE_VOLUME>
-328.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL38380.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL38380.sdf
deleted file mode 100644
index 18bf0d63896d18753940881b6afb3840ca8212eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL38380.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-3547
-  -OEChem-10062122003D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-    0.4598    1.1937    0.3026 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1933    1.9256   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3444    1.8109    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0014    0.4470    0.1666 N   0  0  1  0  0  0  0  0  0  0  0  0
-    5.0694    0.0538   -0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8191    0.5385   -0.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1962   -0.3886   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1560    1.3309    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1132   -1.5612   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4149    0.5347    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6074   -1.2478   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7672   -0.1083    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0974    0.1408    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2980   -1.3615    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0011   -0.9407    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1938   -2.4272    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5763    1.4087   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5403   -2.2211    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3373   -0.6781   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9254    1.5499   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5992    0.2219   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2431   -0.7869   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9041    1.9262    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3351    2.0332   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8926   -2.3847   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9037   -1.9413    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1124    1.2246    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2219   -0.2706    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1632   -2.0361   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8942   -1.3267   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0773    0.0065   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7251   -1.5545    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8465   -3.4171    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9799    2.3104   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2267   -3.0637    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0850   -1.4663   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3376    2.5189   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 12  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3547
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-67
-23
-58
-36
-54
-53
-24
-52
-11
-57
-38
-59
-8
-15
-41
-65
-63
-17
-61
-66
-33
-19
-31
-5
-45
-56
-25
-42
-64
-21
-60
-2
-37
-29
-3
-46
-47
-62
-10
-68
-6
-18
-7
-39
-50
-51
-26
-20
-35
-13
-9
-4
-49
-40
-48
-55
-28
-34
-30
-27
-43
-14
-32
-12
-44
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-10 0.27
-11 0.27
-12 -0.01
-14 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.65
-20 0.16
-3 -0.65
-31 0.36
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.85
-5 -0.9
-6 -0.62
-7 0.36
-8 0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 12 13 14 15 16 18 rings
-6 6 13 15 17 19 20 rings
-7 4 5 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000DDB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9364
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.64
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17847066567214813594
-11112241 14 16986570191209358168
-11370993 70 18410290311341869878
-11458722 379 18335140856283580215
-12236239 1 16660360381352832240
-12788726 201 18057604274510492976
-13134695 92 17131546227812115633
-13140716 1 18045790245745734739
-13544592 145 18411420575029956558
-13544653 18 18131920364168341812
-14115302 16 18260275165482984364
-14251757 17 18339923710173064170
-14386348 63 18343023306920012798
-14573314 32 18412261727052779124
-14790565 3 17763469418065606057
-14866123 147 17480312166914867562
-15042514 8 18116719719585027923
-15099037 51 18334294271105990429
-15163728 17 16300050322658307415
-15196674 1 18410011026661109142
-15375358 24 18342174483832606402
-15635459 17 18202292381396377022
-16945 1 18260837037605401011
-17804303 29 18336546118111717817
-17834072 14 18342177778141035766
-17870717 6 18340220621478748806
-18186145 218 18409729517419553633
-19141452 34 18272374217479485983
-200 152 17131834256939976666
-20279233 1 18342181080770458822
-20645476 183 17095246934032125291
-20645477 56 18334576858437168997
-20645477 70 17775570823370948038
-20871999 31 18187654621449391558
-21029758 11 18272932717377114953
-21279426 13 18196089949834579757
-21285901 2 18335983060562497196
-21521239 73 18130206221747072775
-2215653 11 18343863299195826462
-23175994 123 17989210364753627649
-23402539 116 18409439302057619988
-23526113 38 18201995538472423201
-23557571 272 18409168848199112264
-23558518 356 17842576062584617328
-23559900 14 18341611555665576472
-26918003 58 18343299262984885584
-2838139 119 15720209753205066415
-2871803 45 18341055129867490110
-3004659 81 18187647952061922130
-4921388 177 17096097990223009363
-495365 180 17703213105618677792
-5283173 99 18340204085865507044
-59755656 215 18334569153857041095
-69090 78 18343861134479899311
-9709674 26 18339361992891308398
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-388.76
-9.52
-2.27
-1.03
-4.14
-0.51
--0.08
-0.17
-1.96
--0.83
--0.25
-0.45
--0.11
-1.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-819.442
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL385478.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL385478.sdf
deleted file mode 100644
index 2314d05091e6e907ca38e3ab0f3f4ee681027d02..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL385478.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-44415977
-  -OEChem-10062122003D
-
- 41 44  0     0  0  0  0  0  0999 V2000
-   -2.6155    0.6079    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3329    0.7645    0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6721    2.7292    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0398    0.6194   -1.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5174   -1.6127   -0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5949   -0.8380    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8089   -1.4408    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5507   -1.2456   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1221   -1.1731    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8684   -0.9776   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0510   -1.6139   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4914    1.4016    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7430    1.5687    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9874    0.9089   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4329   -0.3876    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6912    2.9428    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7155   -0.5367   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9969    1.5050   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5553    3.4731    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8988   -1.4672    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6874   -2.6071    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9526   -2.6208    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7038   -1.2304    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8814   -1.0524    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6689   -2.5264    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3348   -2.3204   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7381   -0.7390   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3713   -0.1067    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9362   -1.7074    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8090   -1.3714   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0303    0.1036   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9618   -2.7063   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9828   -1.3481   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4948    1.0864    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5522    3.5934    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0800    2.4724   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6944    4.5431    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9136    0.7911   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9085   -1.4297    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3191   -3.4664    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5811   -3.5016    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 12  1  0  0  0  0
-  1 34  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 12  2  0  0  0  0
-  3 19  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44415977
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-45
-36
-57
-12
-16
-53
-48
-55
-22
-59
-41
-21
-24
-29
-30
-25
-5
-2
-20
-46
-11
-38
-47
-40
-15
-7
-19
-44
-31
-14
-26
-58
-9
-17
-56
-60
-43
-8
-13
-35
-52
-4
-3
-39
-28
-34
-51
-49
-18
-37
-32
-50
-10
-6
-54
-23
-42
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.87
-12 0.72
-13 0.36
-14 -0.05
-16 -0.15
-17 0.11
-18 -0.3
-19 0.16
-2 -0.62
-20 -0.15
-21 -0.15
-22 0.16
-3 -0.62
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 0.03
-40 0.15
-41 0.15
-5 -0.57
-6 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 donor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 1 2 3 12 cation
-5 4 14 15 17 18 rings
-6 2 3 12 13 16 19 rings
-6 5 15 17 20 21 22 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02A5BBE900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.6621
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18195252117996030794
-12403259 327 14405197187225765863
-12553582 1 18341049700385223651
-12633257 1 16415476064861618667
-12788726 201 18272381832234910409
-13004483 165 18342730798087948681
-13140716 1 18268148656464508552
-13533116 47 18124314076620947059
-13544653 18 18408888455501490581
-13631057 29 18340772551126148432
-13911987 19 17754758330930697412
-14178342 30 18047457942892104978
-14251757 17 17458053868312998991
-14576447 43 18410577305614845286
-14767858 380 18263661704810937740
-14787075 74 18200597037798996360
-14931854 50 18260834799664072918
-15042514 8 18196378017976934473
-15099037 8 18336266721883432128
-15183329 4 18201995552591513325
-15342816 4 18342748437381555276
-15375462 189 18341336677220146353
-15537594 2 18269847552321804007
-17492 89 18265900155376104106
-17818456 19 17775300356801891489
-1813 80 18202292424081857669
-19319366 153 18191026909812093086
-20291156 8 18411982450993653427
-20626108 58 17488167387490545487
-20645477 70 18114743844884844027
-21250096 35 18412823607807178927
-21478907 32 18410573947035264041
-21634736 98 18335148536106949198
-221357 26 18334002913879179735
-2255824 54 18124878125210231437
-235170 7 16950558921841405639
-23598288 3 18268718203482518989
-23622692 118 18338795607433399350
-2871803 45 18334297590962729318
-3004659 81 18113896044100056090
-314173 41 18339367490670889567
-314194 84 18339367477939182915
-345986 75 18131637794317758913
-46194498 28 17096651096522487799
-463206 1 18337952406290014971
-59025328 239 17625777856160378605
-59682541 52 18193532650084177815
-636775 72 9291001348952949426
-7164475 11 18337671910723479828
-7471813 234 18410844452570327750
-7808743 9 9150586021065050254
-7970288 3 18413670223008089239
-960060 61 18335132142000639415
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-427.84
-9.85
-3.59
-1.16
-5.21
-2.1
-0.26
--8.22
-1.92
--1.5
--0.85
-0.77
--0.37
--1.33
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.932
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL386636.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL386636.sdf
deleted file mode 100644
index 668826ef368b565b6dfdcf1c62344f37c64bc8b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL386636.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-16105510
-  -OEChem-10062122003D
-
- 40 45  0     0  0  0  0  0  0999 V2000
-   -2.3034   -2.8344    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2439   -3.1463    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9194    2.0649   -0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0638   -3.3559    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4661    1.2350    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2888    0.0702   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9450    1.0938   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6019   -0.1426   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1333    2.5937    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6331   -1.1565    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7663   -1.2641    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4192    2.5181    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7564    0.2679   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3288    1.4605    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0143    0.1231   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1726    1.5103   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1526   -2.5244    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1216   -2.6810    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6095   -0.6205   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7129    1.6771    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1862   -0.6651   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4219    2.1420   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9876   -0.3943   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5411    0.7436   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4444   -0.0500   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5588    1.3350   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4636    3.3278    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3502    2.9342   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9082    3.4991    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1981    2.2656    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7379    3.0587   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2173   -1.4976   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1248   -4.3617    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1460    2.5846    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1434   -1.7479   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5072    3.2238   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6261   -1.1067   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6117    0.9167   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3398   -0.6651   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5427    1.7950   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 20  2  0  0  0  0
- 15 16  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16105510
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.09
-11 0.09
-12 0.14
-14 -0.14
-16 -0.15
-17 0.54
-18 0.54
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-3 0.03
-31 0.27
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.49
-40 0.15
-5 -0.14
-7 -0.15
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-5 3 7 8 15 16 rings
-5 4 10 11 17 18 rings
-6 13 14 19 20 23 24 rings
-6 15 16 21 22 25 26 rings
-6 5 6 7 8 10 11 rings
-6 5 6 9 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00F5C02600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.9747
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.126
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 18334293158630573269
-10319926 262 18126548237283620968
-10411042 1 17401770117021941994
-10693767 8 18131055031200900479
-10906281 52 18270699634978365972
-10967382 1 18410293571036943875
-1100329 8 18338800146918841361
-11135609 187 18408878564266219661
-11513181 2 18059011683580146855
-12107183 9 17549829880218232281
-12236239 1 18059855043758814869
-12788726 201 18202002096898430105
-12838862 33 18338779170620405493
-13140716 1 18266462181552087808
-138480 1 17617660955917363426
-14767858 380 18341319089946287383
-14787075 74 18201717362168148257
-14790565 3 18410580582237867041
-14931854 50 18340756110059931487
-15131766 46 16228033646921742388
-15196674 1 18411138056165371684
-15209289 33 18342454850486364545
-15420108 30 16546390220403548720
-17349148 13 18408314480177200801
-18608769 82 18336829805804006315
-18681886 176 18338791312234521152
-19591789 44 18266460914948276292
-20028762 73 18272645719262697318
-20510252 161 18197786702809175784
-20775438 99 16115105156394969919
-21033648 144 18188760777460536516
-21033650 10 17558863670043231392
-21236236 1 18338799039086206847
-21267235 1 18342181089898437749
-21279426 13 18411141320625593990
-21421861 104 18045219328290369385
-21796203 349 17114421068074597715
-21857420 4 15186779693280514245
-22182313 1 18267047065867261358
-22393880 68 18196658384461563053
-23402539 116 18343297093583679493
-23559900 14 18270115855108987152
-23566358 2 18196368126344953119
-23569917 315 18409730664203221890
-25147074 1 17986948545530359321
-266924 87 18192703463033665565
-3178227 256 18337967778642229433
-335352 9 18409730656382349110
-3380486 145 16967179392915239522
-350125 39 18337952264582006700
-352729 6 18337965600238903666
-3680242 22 18335698283167613234
-392239 28 18339094769354499819
-404807 14 15547453184478308366
-474 4 18409166571908714851
-474229 33 18410292514596477241
-484989 97 17975127957960741471
-5104073 3 18262513823229702256
-5486654 2 18411702105678186005
-59755656 215 18411422774285437910
-6138700 20 18339926996577764126
-9709674 26 18271816717812800046
-9981440 41 18408321107417526603
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-10.73
-3.49
-0.73
-2.06
-2.18
-0.02
--4.87
-1.59
-0.11
--0.62
--0.39
--0.05
--0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1202.585
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL386637.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL386637.sdf
deleted file mode 100644
index 4caa4d69b3a1c9ed51b35741335489c45570b6cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL386637.sdf
+++ /dev/null
@@ -1,368 +0,0 @@
-16109036
-  -OEChem-10062122003D
-
- 64 67  0     1  0  0  0  0  0999 V2000
-   -6.6620    0.3831    2.1091 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6403   -1.1448    0.9206 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1831    0.7890    0.0373 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8310    4.7010   -0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9150    2.6735    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5947   -2.1228   -0.8539 N   0  0  1  0  0  0  0  0  0  0  0  0
-    1.6830   -3.1085    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9598    0.6290   -0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6167   -0.8237    1.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3868    0.0223   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7343   -1.4006    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7793   -2.5259   -0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.9384   -3.2520   -1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6685   -2.6081    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0412   -2.6844   -2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4819   -2.7506   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8343   -1.6288   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0675   -3.0392    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5434   -2.4253    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0262   -0.2695   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9383   -2.4972   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2711    0.2012    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1830   -2.0265    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3495   -0.6772    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6800   -0.1750    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9634    2.0010    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6701    2.6978   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5023    1.9907    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6834    4.0266   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7171    2.6424   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5314    4.6783   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7317    3.9862   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9473    1.9339   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9826    1.3378    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2139    0.6289    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4675   -0.1420    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2140    0.6780   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5194   -0.6989    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0257   -1.4654   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9395   -3.1260   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7618   -4.3289   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9374   -3.6382    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8047   -1.9847    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446   -3.2339   -3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2219   -1.6399   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8110   -3.7954   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1287   -2.2384   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2664   -3.7634   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3454   -2.0365   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7606   -3.3173    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3204   -2.7598    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6301   -1.3362    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6017   -2.6756    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8297   -3.5540   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4777    1.2292    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0105   -2.7262    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1060    0.2104   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5187    0.9560    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5423    5.7245   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6704    4.5082   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7421   -0.2476    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1119    1.2577   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4435   -1.3380    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8806   -1.9558    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 57  1  0  0  0  0
-  9 36  2  0  0  0  0
-  9 38  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  2  0  0  0  0
- 11 38  1  0  0  0  0
- 11 63  1  0  0  0  0
- 11 64  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 54  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 55  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 25  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 30  2  0  0  0  0
- 28 58  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 33  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 34  3  0  0  0  0
- 34 35  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 61  1  0  0  0  0
- 37 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16109036
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-53
-31
-27
-51
-2
-54
-22
-23
-49
-11
-15
-36
-16
-24
-40
-56
-29
-50
-7
-14
-30
-43
-57
-52
-28
-42
-37
-6
-60
-33
-38
-45
-25
-21
-5
-13
-39
-17
-41
-20
-58
-35
-18
-46
-59
-8
-48
-26
-32
-44
-12
-9
-3
-47
-19
-34
-10
-55
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.34
-10 -0.62
-11 -0.9
-12 0.27
-14 0.37
-16 0.37
-17 0.1
-18 0.27
-19 0.27
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.14
-25 1.16
-26 0.54
-27 0.09
-28 -0.15
-29 0.19
-3 -0.34
-30 0.07
-31 -0.15
-32 -0.15
-33 -0.07
-34 -0.07
-35 0.07
-36 0.16
-37 0.16
-38 0.72
-4 -0.19
-5 -0.57
-54 0.15
-55 0.15
-56 0.15
-57 0.37
-58 0.15
-59 0.15
-6 -0.84
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.4
-7 -0.81
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 donor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-1 9 acceptor
-4 9 10 11 38 cation
-6 17 20 21 22 23 24 rings
-6 27 28 29 30 31 32 rings
-6 6 12 13 14 15 16 rings
-6 9 10 35 36 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00F5CDEC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.0959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17625808745143262671
-10939801 23 18339359794907568756
-1100329 8 18266178524742488135
-12107183 9 18268998746815310089
-12788726 201 18336270128631144716
-13111901 25 18337391534910172904
-14068700 675 18343302608337817288
-14117953 113 18413390934353660317
-14279260 333 18114731639653867410
-14394314 77 18338515364843894552
-14415361 192 17748830713094064796
-14725015 67 18409444800059156216
-14840074 17 18413106169099463819
-15001296 14 18044646727819883280
-15274700 256 18409441502853264000
-15274700 259 17678152942826877125
-15297060 5 17418096537438524195
-15419008 145 18263912260703336130
-15444296 9 18131355177138593558
-15961568 22 18411419488182100343
-15968369 153 18339353189115499138
-16112460 7 18270689787088082424
-16628084 112 18260268577346453156
-19311894 1 18196638808597259486
-19611394 137 18042134326312752771
-20721686 56 18337113375880842667
-21779490 27 16556476461683417487
-21796203 349 18046099118145370776
-229767 44 18272930561530288326
-24771293 8 18202005387903285235
-24893992 56 18337676425404508139
-4093350 32 16558480690284986814
-44880168 125 17775562023415715966
-9896288 288 18129103308120647656
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-717.17
-17.87
-5.87
-1.48
-10.97
-4.98
--0.33
--5.76
-8.29
-0.01
--2.17
--0.08
--1.33
--1.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1550.828
-
-> <PUBCHEM_SHAPE_VOLUME>
-393.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL386661.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL386661.sdf
deleted file mode 100644
index 32d9c108dc3b42772f81911f131c3dffecbf4003..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL386661.sdf
+++ /dev/null
@@ -1,461 +0,0 @@
-16086104
-  -OEChem-10062122003D
-
- 70 74  0     0  0  0  0  0  0999 V2000
-   -8.1179    0.8530    0.6605 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5910   -0.9739   -0.3830 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1775   -0.7816    1.7432 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0409    2.0401   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2978   -2.8540    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1112    3.8885   -0.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3449   -0.7355   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9855    0.2724    1.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1335    1.0942   -1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7102    1.7261    0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5181    2.9672    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2120    2.4374    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3104    4.3310   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9513    2.5218   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1059    4.3441   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2629    3.9653   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2727    1.5055   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4329    0.1317   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3619    2.3617   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6954   -0.3916    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6245    1.8386    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7912    0.4620    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3374   -2.1304   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0077   -2.7753   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1413   -0.0971    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3724   -2.6582   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1251   -2.0523    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4584   -3.9732   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5643   -1.9005    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9505   -4.0763   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2969   -4.6822   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1931   -1.1366   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0809   -1.9339    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3478   -0.4022   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7772   -4.6557   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8817   -0.4263    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2297   -1.2007    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0266    0.3825   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5512    0.9948    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2717    1.7198    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2193    3.0934    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0431    3.0215    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3349    1.3946    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2023    4.6255   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1539    5.0856    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7879    1.8108   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8656    2.2101    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0322    5.3709   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3187    3.7182   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1798    3.6724   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4143    4.9940   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1469    3.3194   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2532    3.4349   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9006   -1.4445    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4662    2.5191    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4795   -0.2648   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0844   -1.0425    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8443   -4.6402   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3447   -5.7069   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7952   -1.1033   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6055   -2.5244    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6574   -5.6810   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3106   -4.7190    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3958   -4.1249   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6159   -1.2424    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6881    0.4643   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1429    2.2720   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5626    2.1107    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1620    2.3559    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5759    0.7109    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8 36  2  0  0  0  0
-  8 39  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  2  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 67  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 53  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 54  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 55  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 30  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 35  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 37  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 38  2  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16086104
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-110
-52
-39
-79
-10
-62
-6
-137
-102
-9
-21
-17
-95
-65
-43
-88
-96
-109
-12
-23
-135
-36
-63
-64
-93
-84
-90
-55
-70
-8
-82
-126
-99
-77
-35
-108
-51
-111
-4
-15
-3
-119
-83
-138
-44
-74
-121
-33
-136
-5
-91
-67
-40
-14
-7
-106
-125
-103
-98
-41
-59
-115
-105
-19
-28
-117
-16
-20
-29
-86
-58
-22
-101
-34
-13
-80
-37
-89
-32
-54
-53
-129
-94
-75
-26
-131
-11
-78
-27
-107
-87
-47
-76
-56
-132
-30
-71
-114
-123
-133
-25
-92
-60
-127
-45
-69
-120
-72
-100
-31
-104
-81
-85
-112
-46
-118
-68
-38
-57
-61
-42
-130
-122
-18
-48
-24
-113
-124
-97
-2
-50
-116
-49
-134
-128
-66
-73
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.34
-10 -0.87
-11 0.28
-14 0.27
-15 0.27
-16 0.27
-17 0.08
-18 0.12
-19 -0.15
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.14
-23 0.54
-24 0.09
-25 1.16
-27 -0.15
-28 -0.14
-3 -0.34
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-35 0.14
-36 0.31
-37 -0.15
-38 0.16
-39 0.72
-4 -0.36
-40 0.37
-5 -0.57
-53 0.15
-54 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-65 0.15
-66 0.15
-67 0.4
-7 -0.55
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-1 8 acceptor
-4 8 9 10 39 cation
-6 17 18 19 20 21 22 rings
-6 24 26 27 28 30 31 rings
-6 29 32 33 34 36 37 rings
-6 6 11 12 13 14 15 rings
-6 8 9 34 36 38 39 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00F5745800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.2922
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 17895472510102981192
-10290309 65 18338792295850188214
-10581848 127 18053682277832720073
-10864689 126 18340770347903456020
-10939801 23 18336263526897548200
-11017883 126 17896607369617721509
-11513181 2 18129942269820556030
-12677640 9 18053664956556272239
-12838862 33 18339065060411857981
-13111901 25 18335423525102969753
-1361 2 18410860949344331569
-14020679 6 17967535718000307979
-14068700 686 18196652900009917229
-14294032 229 18129941307621799959
-14394314 77 18340489971995696745
-15001296 14 18261395606676726556
-15150948 74 18412258450029739784
-15274700 208 17345737729465720704
-15297060 5 18201435900687925386
-15320467 1 18410578383256368148
-15538507 32 18341329002768534992
-15890870 6 18409171017152536646
-15927050 60 17979080714440278757
-15961568 22 18336830779885720407
-19611394 137 18114762511330320907
-20764821 26 18266171914798440884
-21033648 29 17987784341575899154
-22149856 69 18197514943792566891
-24771293 8 18272368672802924121
-24771750 20 17971771101436764405
-3383291 50 18340772628092707395
-463206 1 18264494060403263612
-469060 322 18194977248916411833
-6679774 75 18188768473720229747
-9961470 85 17761770667778392756
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-764.72
-18.4
-6.65
-1.26
-4.26
-1.13
-0.24
--7.27
-7.04
--1.6
--2.58
--1.51
--0.22
-0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1676.378
-
-> <PUBCHEM_SHAPE_VOLUME>
-415.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL387385.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL387385.sdf
deleted file mode 100644
index 1c9f9aac88f77e6a7f55e47741b4e019f3e592ee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL387385.sdf
+++ /dev/null
@@ -1,418 +0,0 @@
-135449326
-  -OEChem-10062122003D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-   -3.8928    3.2579    0.2438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.0964    3.2271    1.5202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9174    1.8249    1.8674 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3894   -2.4464   -3.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4657   -3.1845    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3056   -1.5343   -0.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2785   -2.8682    1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2688   -1.2639    0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2667   -0.4092    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6831   -1.5912   -1.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7591   -1.4513    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5472   -0.6709   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6220   -2.1515    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0238   -0.7375    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7903   -1.2949   -2.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5196   -1.2626   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7544   -2.3418    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2210    0.5511   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5814   -2.4501    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1794    1.4866   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3472    0.7088   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5445   -1.2034    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6204    0.6977   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1443    1.5560    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3414   -0.3562    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2529    1.8591    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0944    2.0226   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1413    1.0235    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2412    2.7678    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0827    2.9311   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1562    3.3038   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0173   -2.6251   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7252   -0.8184   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8265   -1.0775   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1625   -0.4496   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3130   -0.5725   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2580   -2.9032    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8671   -3.5941    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5678    1.1267   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7126   -2.2759    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5130   -2.1953    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2006    1.5633   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1179   -0.7704    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3192    1.4553    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8058    1.7419   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4770   -2.2266   -4.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0156    3.3476   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3725    4.0119   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 21  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 15 34  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 28  2  0  0  0  0
- 25 28  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 45  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135449326
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-136
-22
-92
-138
-27
-134
-139
-37
-106
-126
-95
-31
-141
-113
-10
-45
-122
-2
-19
-98
-50
-46
-104
-132
-143
-140
-57
-70
-93
-4
-110
-34
-3
-77
-90
-23
-129
-144
-86
-142
-48
-130
-131
-24
-44
-63
-68
-9
-15
-75
-137
-119
-39
-76
-21
-52
-20
-14
-58
-101
-120
-84
-7
-118
-73
-114
-127
-26
-103
-59
-85
-29
-128
-135
-96
-38
-5
-116
-74
-124
-123
-89
-55
-49
-25
-28
-109
-47
-66
-54
-60
-36
-112
-69
-65
-8
-91
-80
-133
-71
-40
-117
-42
-35
-102
-41
-12
-111
-100
-79
-125
-145
-94
-6
-32
-43
-53
-62
-51
-87
-61
-83
-64
-16
-78
-88
-56
-30
-108
-18
-17
-115
-72
-105
-67
-82
-11
-97
-107
-13
-81
-121
-99
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 0.44
-12 -0.14
-13 -0.24
-14 -0.15
-15 0.28
-16 -0.15
-17 0.71
-18 -0.05
-19 -0.3
-2 -0.18
-20 0.05
-21 -0.15
-22 -0.15
-23 0.14
-24 0.18
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.19
-29 0.18
-3 -0.19
-30 -0.15
-31 -0.15
-33 0.37
-36 0.15
-37 0.15
-38 0.27
-39 0.15
-4 -0.68
-40 0.15
-41 0.27
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-5 -0.57
-6 -0.73
-7 0.03
-8 0.3
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 7 11 13 16 19 rings
-5 8 9 14 18 23 rings
-6 12 21 22 24 25 28 rings
-6 20 26 27 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812CAEE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.2644
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-105312 117 16845853477785244951
-10906281 52 18262805202717325948
-1100329 8 18335706078564754272
-11059048 146 17683260405258678212
-11513181 2 17486203414546101365
-11578080 2 13407659817904614132
-11828532 37 16701732874061440683
-12422481 6 18199171898735079626
-12788726 201 18130245808033956312
-12978246 48 18408609153994860457
-13782708 43 15357971210405849314
-14279260 333 18191586355304809482
-14294032 229 17489866017534375261
-14394314 77 18412831286898481824
-14790565 3 18335424564975750080
-15081414 286 18260263049934208318
-151778 21 17823986838246730484
-15238133 3 18410304618009483508
-15297060 5 17130717058990304529
-15484559 13 16173667817090905548
-17809404 112 14907632249520800093
-18336668 15 18334856117242812672
-20580484 21 15457907677613379032
-20764821 26 17975136753388579825
-21033648 29 17168963707995543423
-21756936 100 18413103970134828075
-22122407 14 18336268964499984425
-338550 245 18335427862983398564
-3388396 114 17409350111586763605
-3680242 22 18186793657048751962
-3737641 26 18189330165801802222
-392239 28 18116732862153078171
-463206 1 18411423946379382865
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.77
-12.37
-4.49
-1.97
-1.55
-1.55
-1.63
-1.7
--2.97
-0.13
--0.24
-1.7
--0.55
--3.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1308.571
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL387971.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL387971.sdf
deleted file mode 100644
index 8ca667a267fa8a6a9d650753313b44f64c99ad2a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL387971.sdf
+++ /dev/null
@@ -1,451 +0,0 @@
-16220223
-  -OEChem-10062122003D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-   -3.4230    0.6490   -2.4522 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1506    0.0609   -1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3236   -0.8362    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4093   -3.4120    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4685   -0.9327   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3356   -3.6015    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4079    3.1899    1.5459 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8720    3.0172    1.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0242   -1.5794    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7938   -1.4293   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0107   -3.1040    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7816   -2.9540   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4820    0.5212   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1171    1.0640    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7934    1.1309   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6619    2.1044    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3207   -5.0554    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0143    0.5964   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2685    2.4095    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5417    1.6911   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9997    2.0287    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4296    0.8388   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7535    2.5642    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7740    2.0942    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9106    1.6004   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2222    1.5190   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8814    1.1569   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1393    1.0196   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5238    0.8242   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6981    0.6579   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1198    0.4587   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6956   -1.0722    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8507   -2.4742    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5118   -4.7461    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6792   -1.3038    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0069   -1.2858    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0866   -0.9888   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5544   -1.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2498   -3.3938    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7191   -3.5456    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7984   -3.2839   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1349   -3.2343   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7990    0.9914   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2093    0.8208    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0950   -0.1363   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6279   -5.3848   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3216   -5.4264   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0311   -5.5357    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8819    2.3739    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6646    3.3072    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5869    3.8511    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4827    1.8099    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0442    1.1187   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6967    0.5609   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4678    1.2162    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2747   -0.9768   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0549   -0.3388    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2374   -2.5839    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9005   -2.6637    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1652   -5.4211   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8812   -4.8873    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5520   -4.9904    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 31  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 33  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  2  0  0  0  0
- 26 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  3  0  0  0  0
- 30 31  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16220223
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-131
-80
-92
-121
-9
-55
-91
-119
-28
-66
-26
-124
-64
-94
-83
-50
-122
-123
-88
-20
-17
-82
-102
-105
-25
-126
-139
-129
-114
-81
-96
-6
-56
-79
-67
-18
-42
-134
-143
-133
-77
-11
-84
-90
-101
-110
-36
-69
-8
-37
-72
-132
-60
-44
-89
-24
-47
-21
-142
-107
-99
-48
-112
-146
-74
-75
-138
-78
-104
-34
-97
-86
-148
-141
-29
-62
-10
-7
-65
-145
-57
-149
-14
-5
-33
-118
-46
-4
-87
-117
-109
-15
-106
-125
-59
-13
-30
-76
-128
-23
-113
-108
-58
-45
-98
-70
-22
-38
-135
-116
-53
-49
-32
-40
-103
-130
-144
-51
-43
-52
-136
-63
-95
-19
-68
-41
-150
-3
-93
-140
-100
-73
-39
-111
-137
-2
-27
-35
-127
-16
-61
-12
-54
-85
-147
-31
-120
-71
-115
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 0.27
-11 0.27
-12 0.27
-13 0.41
-14 -0.14
-15 0.09
-16 0.05
-17 0.27
-18 -0.15
-19 -0.2
-2 -0.57
-20 -0.09
-21 -0.15
-22 0.57
-23 -0.15
-24 0.29
-26 -0.15
-27 -0.11
-28 0.06
-29 -0.02
-3 -0.56
-30 -0.2
-31 0.48
-32 0.28
-33 0.28
-34 0.28
-4 -0.56
-45 0.15
-49 0.15
-5 -0.81
-50 0.15
-51 0.27
-52 0.15
-53 0.15
-6 -0.81
-7 0.3
-8 -0.71
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 8 acceptor
-5 1 25 26 27 28 rings
-5 15 16 19 20 22 rings
-5 7 8 19 20 24 rings
-6 14 15 16 18 21 23 rings
-6 5 6 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00F7803F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.9177
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.236
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18335986445746637323
-10280341 67 12750971988468225499
-10429389 143 9511463317029173845
-10740516 88 18335427837598801363
-11408170 108 18334580183834366931
-11456790 92 17346883355956802153
-11607047 74 17679312020365194421
-13533116 47 18270951372640664704
-13782708 43 18337659816444033300
-14017579 30 18194407916795523959
-14415361 349 17313385664938847099
-15604295 49 9727636095143948091
-16993089 31 18334009489400244055
-17134984 74 17968374547257855402
-19301679 30 17916873400368032916
-19841028 212 18408884005730879610
-2026 5 18261110716969147395
-20982279 24 18335435530027478171
-21033648 29 12103843458224245577
-21267235 1 17988924436523864260
-21344244 181 18260546706258472674
-21585482 111 9655275061508497170
-23522609 53 17986417554529652808
-23569943 247 18200864068272988071
-23729417 116 12039165833297958177
-3383291 50 18270389479049160298
-34797466 226 17385722509034234812
-3711267 37 10303825310982909023
-4258327 124 10954041238040537124
-439807 62 18339921524467695100
-44575985 287 10953737765053895831
-4461854 278 17346307164931087422
-45377200 153 17967536817970806635
-5104073 3 16844428587481797892
-5937810 71 7925370532749421543
-6058803 2 16555343972716701221
-6201320 82 9655283886891148986
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-666.02
-33
-5.33
-1.5
-61.67
-8.37
--0.48
-50.45
-6.12
--2.4
-2.19
-0.67
--0.58
-4.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1431.165
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL389745.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL389745.sdf
deleted file mode 100644
index 985e2e038fccbaa39fb77e1872dfafa24495e046..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL389745.sdf
+++ /dev/null
@@ -1,532 +0,0 @@
-44427519
-  -OEChem-10062122003D
-
- 78 83  0     0  0  0  0  0  0999 V2000
-   -9.5805   -4.3972    0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4875    3.2232    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8275    1.2411    3.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8966   -2.8022   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5425   -2.5319    0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8816    1.5613   -1.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4675    1.1299   -0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7880    1.8444    1.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2677   -2.7000   -0.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6182    3.6687   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2927    3.0065   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6050    5.0456   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0581    3.9957   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7848    2.8093   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8036    2.7042    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4491    2.0760    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5343    2.6851   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2183    1.7492   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4213   -2.9909   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0938   -2.6718    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6287   -1.5102   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7018    2.0659   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9492   -4.3848   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6402   -4.0825    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8064    0.5277   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3061    0.6648    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0612    0.7200    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6581   -1.6921   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6882   -0.3093    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7470   -0.6731   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7770    0.7096    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8628    1.2819    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5252    0.0814    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4737   -0.4314    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0391    0.1924    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2280   -0.3753    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6992   -1.0133    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7172   -1.6364   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8636   -0.9515    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8995   -2.1978   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0459   -1.5132    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0639   -2.1361   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1969   -1.9830   -3.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5550    5.5771   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8045    5.6887   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4542    4.9392    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0590    4.4447   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1071    3.1021   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3704    4.7070   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4080    2.9468    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8509    2.8917   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9063   -3.0232   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2590   -2.2883   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9075   -1.9485    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3288   -2.4864    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2804    1.8229   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2130    1.3417   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6941   -4.6821   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1453   -5.1305   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8345   -4.8267    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1553   -4.1566    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8526    0.9832   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0801    2.1634    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5870   -2.6256   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4406   -0.1290    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9937   -0.8288   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8930    1.6110    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7169    0.0782   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8931    0.2053    3.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9094   -0.7817    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8238   -1.7340   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9042   -0.4512    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9482   -1.4529    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1066   -2.6537   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2857   -3.1675   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1910   -2.6142   -4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1877   -1.5288   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4376   -1.2034   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 32  2  0  0  0  0
-  4 40  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 57  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 62  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 74  1  0  0  0  0
-  9 75  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 22  2  0  0  0  0
- 17 51  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 56  1  0  0  0  0
- 23 58  1  0  0  0  0
- 23 59  1  0  0  0  0
- 24 60  1  0  0  0  0
- 24 61  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 33  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 35  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 64  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 31 67  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 68  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 37  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 69  1  0  0  0  0
- 36 70  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 39  1  0  0  0  0
- 38 40  1  0  0  0  0
- 38 71  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 72  1  0  0  0  0
- 40 42  2  0  0  0  0
- 41 42  1  0  0  0  0
- 41 73  1  0  0  0  0
- 43 76  1  0  0  0  0
- 43 77  1  0  0  0  0
- 43 78  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44427519
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-53
-67
-78
-106
-58
-139
-159
-153
-138
-123
-29
-44
-43
-104
-134
-10
-34
-158
-88
-108
-99
-59
-80
-55
-66
-112
-126
-172
-169
-147
-19
-95
-154
-72
-75
-69
-65
-82
-110
-25
-47
-41
-137
-6
-149
-28
-120
-54
-11
-113
-100
-133
-122
-173
-93
-9
-76
-128
-142
-36
-7
-109
-63
-144
-38
-152
-32
-168
-129
-165
-85
-148
-96
-31
-98
-157
-33
-119
-162
-5
-8
-60
-62
-73
-107
-170
-97
-49
-164
-84
-146
-118
-136
-140
-130
-87
-101
-61
-4
-89
-20
-116
-105
-27
-26
-150
-124
-45
-102
-94
-143
-115
-127
-17
-35
-23
-160
-14
-24
-42
-145
-16
-151
-163
-117
-79
-13
-161
-103
-114
-57
-22
-52
-155
-30
-46
-70
-86
-40
-56
-141
-50
-132
-48
-18
-166
-3
-167
-131
-37
-21
-135
-74
-81
-12
-15
-125
-171
-39
-71
-68
-83
-91
-64
-111
-156
-121
-2
-77
-51
-90
-92
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 0.2
-11 -0.14
-14 0.57
-15 -0.15
-16 0.12
-17 -0.15
-18 0.1
-19 0.37
-2 -0.57
-20 0.37
-21 0.1
-22 -0.15
-23 0.28
-24 0.28
-25 0.12
-26 0.1
-27 0.09
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.54
-33 -0.15
-35 -0.15
-36 -0.15
-38 -0.15
-39 -0.15
-4 -0.36
-40 0.08
-41 -0.15
-42 0.1
-43 0.28
-5 -0.84
-50 0.15
-51 0.15
-56 0.15
-57 0.37
-6 -0.55
-62 0.4
-63 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.6
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.4
-75 0.4
-8 -0.55
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 cation
-1 9 donor
-3 10 12 13 hydrophobe
-6 1 5 19 20 23 24 rings
-6 11 15 16 17 18 22 rings
-6 21 25 28 29 30 31 rings
-6 26 27 33 34 35 36 rings
-6 37 38 39 40 41 42 rings
-7 7 8 16 18 26 27 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-126
-
-> <PUBCHEM_CONFORMER_ID>
-02A5E8FF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-208.8543
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-91.362
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 18200879466100523014
-10280341 67 9655581799034170371
-10952577 141 14997663411032823023
-11181472 205 11527939081317874458
-117089 54 18261113015351312979
-11761917 116 18260264140344516754
-12124843 1 16298652920335621091
-12342043 65 18201708579039383697
-13782708 43 18201141175489355248
-14344974 204 18411981351661867863
-15152005 1 18265331888828352327
-15152005 77 18201433719045675191
-15392192 29 17895203182327206753
-16067689 68 18059868272812189643
-16989713 51 18187360978799254965
-16991971 28 18114460158559255563
-19246450 95 14764067805333626777
-19841028 212 18042398201193036777
-208703 8 18188201109310261701
-20982279 24 17274269332116367446
-21792938 703 17968097585242103977
-23523788 1 17846512439050405383
-25242607 90 18338790234772437659
-25269216 80 18334860481678237030
-406291 66 18261951946970728867
-4149490 64 18058719210552699794
-437795 150 18337947905116069421
-44280117 145 18336265648363700124
-44880168 125 18200020867767179791
-45377200 153 18336828589293884170
-4756326 101 10809343360541897618
-4760202 70 18041566952890994116
-5372103 7 11458419128960383979
-6058803 2 16085567399527676512
-6201320 77 17632300042623289996
-6289498 60 11023821799290101006
-6691757 9 18267298722036594445
-999808 66 17560510712775848868
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-836.54
-34.12
-6.1
-2.78
-10.15
-0.87
-0.42
--60.11
--6.49
--15.44
--2.08
-5.12
--0.08
-5.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1841.205
-
-> <PUBCHEM_SHAPE_VOLUME>
-447.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL390156.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL390156.sdf
deleted file mode 100644
index 70abc77ff2b9f27eb30c95f39e6fd369ebdce80b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL390156.sdf
+++ /dev/null
@@ -1,492 +0,0 @@
-16220354
-  -OEChem-10062122003D
-
- 63 68  0     0  0  0  0  0  0999 V2000
-   -2.3086   -2.0140   -1.6810 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8540   -1.1968    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5186   -0.3082   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1804   -2.3165    1.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6689    2.8186    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5280    2.2253    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7680   -0.7600   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6049   -0.4247    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2082    1.0647   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0957   -2.1988   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9312   -1.8637    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4495    0.8050   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7530    1.3918   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2193   -0.0471   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1133    2.0470    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1811    0.9016   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6953    2.0497    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7776    0.4749   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3989    2.6170    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0611    2.9589    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2004    1.0528   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4890   -3.6900    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1788    0.0800   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5812    0.2838   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8912   -1.1302   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3122   -0.7778   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7342   -0.8606   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9333   -0.9303   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3932   -1.0155   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0995   -0.7062    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0792   -0.6466   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3867   -0.2657    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3462   -0.1465   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6537    0.2342    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6334    0.2938    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6696   -0.7338   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6017   -0.0975   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3695    0.2533    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6510   -0.1510    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8584    1.7819   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3955    1.2030   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0563   -2.4767   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3355   -2.8809   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0958   -2.5238    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0307   -1.8944    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2212   -0.9873   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1657   -0.1997   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0375   -0.4659   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1721    3.3165    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7921    3.9013    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5960   -3.7635    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4446   -4.0077    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7145   -4.3969    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6786    3.7312    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0406    1.1625   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0672   -1.5644   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7192   -1.8649   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7784   -0.0872   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9059   -1.0042   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6273   -0.3095    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.1114   -0.1057   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8774    0.5768    3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.6203    0.6817    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 24 55  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  3  0  0  0  0
- 28 29  1  0  0  0  0
- 29 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16220354
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-97
-103
-160
-113
-154
-78
-34
-136
-118
-51
-94
-111
-120
-102
-139
-73
-38
-121
-107
-165
-123
-134
-112
-93
-43
-144
-115
-124
-59
-166
-162
-90
-127
-95
-149
-135
-8
-56
-130
-116
-153
-157
-72
-141
-45
-55
-31
-158
-125
-40
-104
-83
-163
-133
-67
-41
-35
-151
-88
-42
-15
-150
-164
-5
-114
-148
-99
-3
-58
-79
-10
-86
-122
-6
-106
-168
-131
-57
-27
-156
-147
-16
-70
-60
-77
-66
-25
-64
-50
-128
-69
-46
-126
-32
-143
-37
-110
-108
-105
-101
-119
-19
-14
-129
-30
-159
-137
-138
-80
-7
-17
-142
-39
-24
-28
-75
-100
-63
-155
-26
-89
-29
-169
-2
-82
-98
-74
-18
-65
-11
-140
-62
-91
-132
-47
-146
-36
-49
-20
-52
-76
-117
-84
-161
-12
-68
-145
-81
-21
-44
-22
-167
-92
-4
-33
-48
-85
-54
-61
-109
-13
-23
-71
-96
-53
-87
-152
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 0.27
-11 0.27
-12 -0.14
-13 -0.14
-14 0.32
-15 0.05
-16 -0.18
-17 -0.2
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.29
-22 0.27
-24 -0.15
-25 -0.11
-26 0.06
-27 -0.02
-28 -0.2
-29 0.48
-3 -0.81
-30 0.08
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.81
-48 0.15
-49 0.15
-5 0.3
-50 0.15
-54 0.27
-55 0.15
-56 0.15
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 0.27
-8 0.27
-9 0.41
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 acceptor
-5 1 23 24 25 26 rings
-5 12 14 15 16 17 rings
-5 5 6 16 17 21 rings
-6 12 13 15 18 19 20 rings
-6 3 4 7 8 10 11 rings
-6 30 31 32 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00F780C200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.7942
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.164
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 11746931011050285479
-10168742 298 16298392327157977506
-10209105 3 18335980887282755351
-10533779 1 9511159869533644066
-10533779 47 18333731316530794819
-11443803 9 15913332386359849783
-11456790 92 18060423547294555667
-12089408 11 18130787910605603653
-12559415 141 16370734708235486795
-12559415 193 18271810086689536221
-12838862 33 14836408030253312021
-14142895 15 7997972370907391325
-14344974 52 13542459878944922775
-14359421 15 17604984829282020730
-14395042 24 17846783992204853385
-15219723 13 18333170553940100059
-15289351 153 17703793614126411697
-15419008 145 18272937094909288529
-16758388 162 18130786789029016961
-1818759 1 15574712513335559259
-20105231 36 16225760818109015203
-20982279 24 17822301153814534227
-21057603 238 17751912524587052006
-21130935 74 18055909041991184086
-21362267 20 18261673796542461835
-21362267 313 17632583729634693566
-21781055 127 17489311875847533555
-21792934 111 16702021989141418992
-21927370 108 17675923201744074077
-23389318 12 10737281355793602565
-25269216 80 15647046036962188087
-306946 40 13686294673490012675
-397638 5 16558757823508547515
-437795 160 15338831015189993847
-439807 62 18335419084823892198
-4403749 210 11239705431125373372
-44389302 135 17989485200128208590
-44426699 153 17676766453146243082
-45377200 153 15864077598256007169
-4756326 101 13902192565217703451
-4760202 70 10953451930262606237
-4874694 18 13110968630340518381
-5104073 3 17846774119087935112
-5381727 24 17917993919730627263
-54583773 228 8214137456967353481
-6057620 51 11170182164687328941
-6201320 215 17917716752448112417
-636783 126 16660374680253899433
-636783 210 10447920642808096027
-9937071 3 18113615690505208714
-9980921 7 10592039168057164122
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-698.34
-44.65
-2.91
-1.56
-76.04
-0.06
--0.58
--24.51
--22.25
--9.36
--0.82
-1.5
--0.81
--3.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1526.045
-
-> <PUBCHEM_SHAPE_VOLUME>
-383.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL392642.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL392642.sdf
deleted file mode 100644
index cb63207ffb291c3d6de8b794a60a600697069d8a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL392642.sdf
+++ /dev/null
@@ -1,382 +0,0 @@
-44440493
-  -OEChem-10062122003D
-
- 57 59  0     0  0  0  0  0  0999 V2000
-   -4.7879    0.5482   -2.1662 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8944   -4.3769   -0.9492 O   0  5  0  0  0  0  0  0  0  0  0  0
-    2.1886   -4.1391    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7675   -1.0873   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0952    2.5081    0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5349   -0.8170    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5604   -3.8842    0.1563 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.9318   -2.7393    0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8513   -0.5833    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4593    0.6486   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8795    2.2995   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6381    2.0267   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2246    0.5684    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1137    2.3801   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7001    0.9215    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9784    0.3399   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3605    2.6068   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5276   -1.6469    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4415   -3.0146    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7168   -1.4213    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8263   -3.5100    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7781    0.8346    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1389    1.4546    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1036    1.3838   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4234    2.1157    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3531    1.9740   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6728    2.7061    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6377    2.6353    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0729   -0.7319   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8855   -0.0962   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4600    3.0550    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1532    2.7951   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1454    2.0469   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1483   -0.4411    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7781    1.2525    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5621    1.6975   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1947    3.3910   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1763    0.8860    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1830    0.1511   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4088    0.6592   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5905    0.8980    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4794    3.6158   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7971    1.9073   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5036   -1.7021   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7222    3.1771    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0675    2.7710    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0062   -4.5716    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7392   -1.0425    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3509    1.1051   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0939    1.2602    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6853    2.1788    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1199    1.9416   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8946    3.2208    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6098    3.0967    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9242   -1.3935   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0679   -0.2863   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0093   -1.3277   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 45  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 21  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 21 47  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
-M  CHG  2   2  -1   7   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44440493
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-95
-90
-88
-70
-19
-93
-91
-101
-14
-18
-77
-50
-44
-85
-89
-56
-81
-54
-28
-16
-21
-22
-74
-100
-86
-12
-102
-36
-61
-17
-80
-96
-51
-53
-25
-2
-62
-48
-34
-66
-42
-40
-71
-55
-72
-63
-31
-41
-29
-10
-24
-84
-23
-92
-35
-45
-69
-57
-43
-78
-59
-67
-32
-99
-58
-33
-75
-15
-49
-6
-98
-30
-76
-73
-7
-87
-94
-38
-64
-13
-83
-26
-82
-68
-9
-27
-60
-97
-20
-39
-65
-8
-52
-11
-3
-5
-46
-37
-47
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.33
-16 0.37
-17 0.27
-18 0.41
-19 0.13
-2 -0.52
-20 0.72
-21 0.16
-22 0.51
-23 -0.14
-24 0.1
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.23
-3 -0.52
-4 -0.87
-44 0.4
-45 0.36
-46 0.36
-47 0.15
-48 0.4
-5 -0.99
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.62
-7 0.91
-8 -0.62
-9 -0.87
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 2 anion
-1 29 hydrophobe
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 9 donor
-4 6 8 9 20 cation
-6 10 11 12 13 14 15 rings
-6 23 24 25 26 27 28 rings
-6 6 8 18 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A61BAD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.6088
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.976
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 14996286869070574709
-10675989 125 18339931416272775602
-11135609 187 18335975403575129573
-11135609 201 18341338842580048507
-11273773 42 18273497862781900597
-12107183 9 18261664910222224090
-12128747 34 15287019694504767629
-12422481 6 17167861963142782300
-13540713 4 18265637453443228419
-13540713 5 18340472396994705095
-13631057 29 18270110345024259663
-14251764 75 18408610274844064216
-14294032 229 18199474427536448107
-14849402 71 18121225285679509954
-15064981 113 18057617662556200510
-15131766 46 18339916031700889461
-15439362 3 18339365158714956206
-19309040 13 18129949979607935989
-1979834 28 17896336752323089773
-20554085 129 18059281120279653256
-21033648 144 18261109617974016791
-24771293 8 18126269854045358194
-2748736 6 18410290328532489784
-283562 15 18192152822541170299
-3411729 13 18334578992751254354
-38570 142 18270133322286617621
-393628 194 18411142475693105165
-4516262 110 18340200796537899581
-5385378 56 18336270037545378616
-6058803 2 17681832140576947100
-6327066 14 18408038524307461573
-7970288 3 9295286110382585689
-9896288 288 18043819908087961250
-9981440 41 18334866064054761547
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-559.03
-19.67
-5.26
-1.52
-10.63
-6.54
-0.5
--26.92
-0.65
-2.94
--1.11
--2.19
--0.57
--2.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1153.255
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL393929.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL393929.sdf
deleted file mode 100644
index 932579bf92d8bf4f86bf623847547284cd8570bb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL393929.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-135400873
-  -OEChem-10062122003D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    0.4743    0.0227    0.2544 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6107   -1.9505   -0.9424 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8156    3.6965   -0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1680    1.8493   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1456   -0.2296    0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8072   -1.3829    1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5713    1.0782    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2674   -0.5049   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1757    0.3299   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7630   -0.5932    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4412    1.9399   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1390    1.5873   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0543    0.9962    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1398    0.1663    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1202    0.5322    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9667    2.5243   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8944   -1.2692   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4255    0.4193   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5738   -0.5410    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9705   -2.0839   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3842   -2.1045    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6674   -0.4591    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5473   -1.5680    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0927   -2.4552   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8013    0.3911   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7163    2.9601   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5993    1.5713    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4993    0.1196    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5475   -1.2339   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5866    1.2407    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4636    0.8313   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0325    2.3441   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4669   -2.6814   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2203   -2.7226    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8330    0.3550    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4670   -1.7079    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5600   -3.3757   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 26  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 28  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 30  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135400873
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-39
-50
-73
-84
-17
-75
-79
-63
-37
-11
-45
-15
-38
-81
-67
-20
-66
-65
-52
-77
-40
-82
-55
-7
-56
-41
-78
-42
-43
-61
-64
-29
-5
-68
-36
-26
-9
-69
-6
-49
-25
-8
-70
-62
-24
-83
-74
-14
-2
-71
-23
-80
-59
-72
-16
-35
-10
-47
-27
-46
-76
-12
-44
-33
-3
-13
-32
-4
-30
-57
-31
-19
-18
-48
-21
-22
-28
-51
-34
-54
-58
-53
-60
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.24
-10 0.31
-11 -0.18
-12 0.12
-13 -0.15
-14 -0.15
-15 0.65
-16 0.62
-17 -0.15
-18 0.43
-19 -0.14
-2 -0.08
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.15
-24 -0.11
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.49
-5 -0.7
-6 -0.62
-7 0.03
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-5 1 4 12 15 16 rings
-5 2 19 22 23 24 rings
-6 6 8 10 17 20 21 rings
-6 7 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08120DA900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.246
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.554
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13470689256291987170
-10319926 262 16271382836874425641
-10740516 88 17679879377820400027
-11211813 128 18341894070720678786
-11475781 23 11025804176680157218
-11963148 33 18337104558878044878
-12166972 35 18343302604042616216
-12236239 1 18129669724539450825
-12293681 160 11530481121150273364
-12390115 104 9871456630444704452
-12596602 18 17418374667125795866
-12760667 363 18334577927588587864
-13533116 47 18270962478360637960
-13540713 5 18264510466857113740
-13668630 136 18186800296387923555
-13757389 114 8061112994902519168
-13782708 43 18270957930923759562
-13862211 1 18335421257861182930
-14123256 34 18333733524196732210
-14251764 18 18202282528962653454
-14251764 30 18201997703716098186
-14556957 393 16588600699205337118
-14849402 71 17202474675718059016
-14931854 50 17313097540640592603
-15183329 4 18259985964251115570
-15188451 53 17846213384640682109
-15326921 28 17128759898645434841
-15716309 27 18272370866993213706
-16992779 147 16127224867578570506
-17780758 139 17704072867892912881
-18222031 100 18335132107593603400
-190975 80 18343860031464153440
-19784866 240 18410575119671845885
-20028762 73 18343865532674558374
-20281389 69 11024105439172018898
-20526848 3 9223232957424542634
-20621476 66 10087634918975138946
-21307412 95 17603866763041707707
-21315759 148 16988287469806332702
-21365058 113 17386008407257087573
-21682296 61 18409169908823919250
-21756936 100 8430309152164644169
-21774942 28 12468628422993211798
-229767 44 17846775234624365726
-229767 8 17912374126411702790
-23081809 10 18334869303056051700
-23198884 109 13406792229355797019
-23389318 12 18187368753596681278
-23522609 53 18124068751725168592
-23559900 14 17168711971768242837
-270888 7 9223236243063714847
-2838139 119 11458431236689371686
-3014063 24 18342454858991838374
-312425 54 17561091254556430234
-314194 84 18410018762192647368
-3383291 50 18334575767400322106
-34797466 226 16009320936052969212
-3627633 1 18337107844195782052
-3663271 9 17561083601304335370
-397830 11 17489576879813906024
-406291 66 18341609356268190415
-445580 204 11169908381701970726
-44880568 143 16950276308751096876
-4938544 92 17702670938838597905
-5104073 3 17561365097318286128
-559249 180 18342176661955901997
-5718773 13 18410291454030004279
-636775 72 8717667586127306142
-636775 8 18269283375036748318
-6431902 208 18408604729925331370
-6712543 237 16056884624039212015
-7970288 3 18410854373565337246
-96874 4 18129936896953637735
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.8
-20.69
-2.91
-1.24
-20.49
-1.15
-0.17
--20.9
-1.96
-0.32
--0.94
--1.46
--0.17
--0.85
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1037.454
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL39413.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL39413.sdf
deleted file mode 100644
index b6a75dd375fb73113d0ae9a1629f4b0ad3ae1389..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL39413.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-475266
-  -OEChem-10062122003D
-
- 52 54  0     1  0  0  0  0  0999 V2000
-    2.7854   -0.2840    1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9808    0.6096   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5809    0.4401   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4762    4.6074    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9967    4.3904   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7880   -2.3304    1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9295   -1.3867    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5524   -5.0961   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8561   -3.7697   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5079   -0.2191   -1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7118   -0.4872    1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0685    3.4392   -0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1024    2.1162    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0288    0.4035    1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.6748    0.0339   -0.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8024    1.9211    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8291    0.5324   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3451    2.5589    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3455    1.9443   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8478    3.9365    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8507   -1.6416    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6044   -2.2052    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4182   -1.5230    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6706   -3.3938   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7527   -2.0524    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4998   -3.9232   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7120   -3.2526   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5099    0.2192   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2159   -0.4635   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6766    1.5165   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5060   -0.4645    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7216    0.1771    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8921    2.1583   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9148    1.4885    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6752    0.1034    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8247   -1.0446   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0617    2.1083    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7457    2.3925    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9446   -0.1039   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9758    2.4483   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3591    0.4106   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8419   -0.4902   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3648   -0.5938    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6159   -3.9128   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1698    5.5369    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4711   -5.4153   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8826    2.0444   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3778   -1.4902    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5996   -3.1904   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4792    0.1060    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0168    3.6237   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9714    3.0781    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 21  2  0  0  0  0
-  7 25  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 32  1  0  0  0  0
- 11 50  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 40  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 48  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 34  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-475266
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-63
-350
-282
-200
-480
-386
-216
-112
-82
-442
-398
-94
-180
-338
-225
-153
-120
-504
-403
-42
-412
-519
-255
-125
-22
-459
-289
-285
-173
-368
-388
-148
-206
-169
-96
-109
-239
-13
-291
-54
-246
-32
-485
-281
-214
-165
-87
-411
-51
-287
-468
-55
-187
-85
-29
-395
-131
-59
-507
-75
-420
-108
-424
-363
-15
-278
-387
-269
-95
-4
-150
-435
-182
-212
-327
-185
-99
-483
-117
-365
-137
-79
-34
-163
-495
-323
-45
-518
-16
-244
-260
-208
-138
-230
-457
-189
-68
-433
-155
-416
-204
-67
-313
-20
-198
-408
-107
-70
-479
-211
-127
-489
-3
-5
-431
-103
-154
-61
-161
-353
-316
-340
-415
-53
-492
-2
-235
-243
-152
-172
-6
-221
-160
-166
-337
-35
-511
-309
-84
-336
-14
-81
-142
-237
-513
-197
-174
-184
-121
-49
-62
-26
-52
-50
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.43
-10 -0.57
-11 -0.53
-12 -0.53
-13 -0.53
-14 0.28
-15 0.28
-16 0.14
-17 0.42
-18 -0.12
-19 -0.29
-2 -0.68
-20 0.71
-21 0.63
-22 0.09
-23 -0.15
-24 -0.15
-25 0.08
-26 0.08
-27 0.08
-28 0.09
-29 0.63
-3 -0.68
-30 -0.15
-31 -0.15
-32 0.08
-33 0.08
-34 0.08
-4 -0.65
-40 0.15
-41 0.4
-42 0.4
-43 0.15
-44 0.15
-45 0.5
-46 0.45
-47 0.15
-48 0.15
-49 0.45
-5 -0.57
-50 0.45
-51 0.45
-52 0.45
-6 -0.57
-7 -0.23
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 10 acceptor
-1 11 donor
-1 12 donor
-1 13 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-1 9 donor
-3 4 5 20 anion
-6 14 15 16 17 18 19 rings
-6 22 23 24 25 26 27 rings
-6 28 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-168
-
-> <PUBCHEM_CONFORMER_ID>
-0007408200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.7004
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.357
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18338220631724887912
-10483366 6 18268164063345909198
-10673678 19 18342458153780192547
-11720765 8 18059026012513692084
-11966995 178 18271536291299382265
-12422481 6 17603580795059090143
-12925494 130 18192141600150438669
-13583140 156 17169808008751957651
-13617811 41 17618766399369715915
-13835254 42 17545886391798220838
-13944108 23 18263930925634535908
-1454969 45 18340203103251900295
-14790565 3 18340205314489923827
-15082195 135 18194938800780387909
-151778 21 18409722967557517161
-15183329 4 11167943550671194379
-16988056 13 18053098419845956590
-16992727 255 18188504579200027124
-20465049 17 18337122198054391766
-20567600 9 18270409278035349001
-21458453 9 18116449213975579107
-21716022 299 14762966047179375638
-23559900 14 17907292157786930555
-245318 6 18042133205236214493
-3298306 158 18411138026432949085
-3493558 16 17982450391600014121
-4066623 53 17912095958511577206
-508180 173 18338251448378844224
-5109719 28 18263089817209830345
-513532 50 18201721717855538230
-5252454 2 18114741646241364556
-5776283 40 18193578842299599972
-5951187 136 18272940435808061324
-653340 110 17547559839916187848
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-623.4
-14.34
-6.07
-1.42
-18.94
-0.68
--0.25
--12.56
-1.76
--3.22
--1.01
--1.38
-0.09
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1365.475
-
-> <PUBCHEM_SHAPE_VOLUME>
-332
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL394619.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL394619.sdf
deleted file mode 100644
index 41deb340a80be84c3dd8862de192405ec898d963..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL394619.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-18451374
-  -OEChem-10062122003D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -6.0142    2.0209    0.7787 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5993   -0.0590    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7159    0.5066   -0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7596   -2.3151   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4315   -2.0531   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9937    0.2036   -0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8078    0.8890    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8000   -0.1438    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3920    0.7909   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0684    0.3446    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3306    2.1023    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5160    0.4632    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8989    1.0237   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6822   -1.4988   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3465    0.6013   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1468    0.3683    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5296    0.9291   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1945   -0.4869    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9639   -1.8037    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2770   -0.0572   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7588    0.1898    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6670   -0.2529   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4022    0.0045   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4167   -0.3759    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8067   -0.5718    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6816   -0.6331    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8706   -0.1864   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8116    3.0410    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8855    0.2775    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5684    1.2788   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4643    0.1099    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1592    1.1127   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1857   -0.1270    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9992    0.6900   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7857   -2.5123   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2943    0.2514   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9735    0.4283   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5764   -1.5244   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4013   -3.0350   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5969   -0.4439    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7865   -0.7761    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7917   -0.8820    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0440   -1.1577   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7459    0.5697   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7637    0.0888   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 14  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 30  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18451374
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-29
-18
-7
-21
-15
-26
-2
-17
-11
-14
-28
-8
-20
-13
-12
-23
-5
-30
-19
-3
-25
-4
-27
-6
-9
-10
-24
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 0.04
-11 -0.11
-12 -0.15
-13 -0.15
-14 0.41
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.57
-20 0.12
-21 0.69
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.14
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.37
-35 0.15
-36 0.15
-37 0.37
-38 0.4
-39 0.4
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-5 -0.9
-6 -0.55
-7 -0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 5 donor
-1 6 donor
-3 4 5 14 cation
-5 1 7 8 10 11 rings
-6 20 22 23 24 25 26 rings
-6 4 8 10 14 18 19 rings
-6 9 12 13 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-01198BAE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.7625
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.785
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17346593097703288440
-10299344 5 18259987072088179922
-10319926 262 18201993344029134017
-10391435 84 15791738546384703504
-11315181 36 18335422370484825681
-11524674 6 17561080328059734335
-12089408 11 18259706680012991992
-12091667 2 17167865240577706077
-12166972 35 18259985994163029036
-12236239 1 18113902676125556213
-12516196 113 18186237321403228572
-13288520 33 18408603678343762789
-13885169 127 18272937098159328192
-13914758 101 9079118864892148180
-14068700 675 18334014999327060428
-14251764 18 17967254191673490280
-14251764 46 18343585131744937941
-14344974 204 17559388270075659311
-14556957 393 15430325680635420742
-14856354 85 18411983572486546103
-15021287 119 17894919529248305701
-15119646 104 17821725001564141874
-15183329 4 17313100860977171474
-15301273 46 17704073976142206988
-15348495 7 17417238957218015930
-15352257 5 18342458115157752158
-15419008 47 17489583446566357152
-15419008 91 17988063531540688360
-15510794 2 17632582617164298414
-15716309 27 17894630331719559504
-1577012 14 17894911798280428648
-15849732 13 17561362872910477876
-17093844 174 17560796624479805785
-19611394 137 17489306429406424835
-20105231 36 17060345124105808582
-20281389 69 14548734002458049106
-21150785 3 14996281431467664190
-21315759 40 18187086135573457784
-21360443 120 17821729424937826010
-21792961 116 16917073205524060936
-22224240 67 18260829298348568914
-23035841 295 18408040719046052355
-23081809 10 17967257494181893004
-23389318 12 17312823805806644966
-23516275 137 18193013529539503954
-23522609 53 17896628131558182508
-23559900 14 18201716263294635801
-23576562 1 14201971219497359583
-3178227 256 16487257686018288154
-3383291 50 18339926021557605411
-397830 11 17702934971994693648
-4325135 7 18261112971868623534
-437795 51 17346324774175376046
-44389302 135 18188479161694638426
-4938544 92 18338514124125957637
-5104073 3 16916237554479080258
-5219985 9 17894349977735121236
-54039377 194 17895201064987710803
-57527293 21 17129022970003285159
-58260988 114 16879090688512726443
-5969126 39 16877936127324013221
-6691757 9 18342181043239262793
-9831232 110 18193275188233208486
-9953998 17 17632580453323681051
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-533.7
-26.53
-1.67
-1.31
-35.47
-0.38
--0.03
-7.11
--2.25
--4.65
-0.04
-1.82
--0.12
--1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1168.443
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL394790.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL394790.sdf
deleted file mode 100644
index f7e9f839a0a30a321bc8d91fb4993857c0f381ef..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL394790.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-18450541
-  -OEChem-10062122003D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    9.0534   -0.1684    1.3675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0213    2.0186   -0.7805 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5883   -0.0692   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7112    0.5089    0.8521 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7655   -2.3135    0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4380   -2.0507    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9882    0.2049    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8148    0.8897   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8067   -0.1432   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3984    0.7922    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0751    0.3437   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3380    2.1015   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6884   -1.4968    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9018    1.0308    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5254    0.4583   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3409    0.6018    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5323    0.9355    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1557    0.3631   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2009   -0.4882   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9699   -1.8037    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7514    0.1869   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2699   -0.0588    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3980    0.0073    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4052   -0.3833   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6613   -0.2508    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6683   -0.6415   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7964   -0.5752   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8191    3.0397   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5691    1.2907    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8978    0.2680   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1591    1.1241    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4531    0.1001   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1921   -0.1296   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7913   -2.5125    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9971    0.6978    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5828   -1.5219    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4082   -3.0319    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9708    0.4348    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2913    0.2608    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5832   -0.4547   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7750   -0.8942   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7745   -0.7787   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 36  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18450541
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-15
-25
-17
-21
-5
-14
-8
-18
-28
-16
-11
-30
-26
-13
-1
-12
-7
-20
-23
-19
-29
-3
-4
-6
-27
-9
-10
-22
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.18
-10 0.05
-11 0.04
-12 -0.11
-13 0.41
-14 -0.15
-15 -0.15
-16 0.12
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.16
-21 0.69
-22 0.12
-23 -0.15
-24 -0.15
-25 0.18
-26 -0.15
-27 -0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.37
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-42 0.15
-5 -0.62
-6 -0.9
-7 -0.55
-8 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 donor
-1 6 donor
-1 7 donor
-3 5 6 13 cation
-5 2 8 9 11 12 rings
-6 10 14 15 16 17 18 rings
-6 22 23 24 25 26 27 rings
-6 5 9 11 13 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0119886D00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.9687
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.785
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17917705825802591802
-10165383 225 18337671898894294801
-10299344 5 17676205767019425890
-106641 1 15339119074182789463
-10674148 151 18341895191406073785
-11315181 36 18272934925428207065
-11524674 6 17632294597022042919
-12082328 90 18410007702483035980
-12089408 11 17749390352466112404
-12166972 35 18335143119927128388
-12236239 1 17240761775009451549
-12741549 16 17418094348123250201
-13288520 33 18408885153404875901
-13668630 136 18272092678125251532
-13685833 64 17275387599343766424
-13885169 127 18409446964268973120
-13911987 19 14273728578167132809
-14028597 1 13686029665523643998
-14068700 675 17894912927730903204
-14251764 18 16950283992911617092
-14344974 204 17844243154362808175
-14856354 85 18113903779974485919
-15119646 104 17313096420197388890
-15183329 4 15213016055507237984
-15352257 5 18342460322475517286
-15419008 47 18131344198606755208
-15419008 91 18270380751248542184
-15461852 350 18333454236212742180
-15510794 2 18202001006815214278
-15716309 27 15339120126096238508
-1577012 14 17095520664924377081
-15849732 13 18273211993758007188
-16992828 155 16662042510001717229
-17093844 174 17632859703328237969
-18335252 114 15068341229235291454
-18335252 98 17847064389777365566
-18643901 69 18410577310527146959
-18681886 176 18334289902834444521
-2026 5 18201721747583413935
-21150785 3 17603587434709296338
-21267235 1 16988849363219014824
-21315759 40 17749106665349220232
-21360443 120 17167858647697691971
-21521721 280 15267054866333075550
-21623969 137 17203335502426310022
-21792961 116 17988641852632785509
-22288116 15 17313111886300775019
-23081809 10 17168142321660318272
-23198884 109 17313106362830023867
-23522609 53 17314531252580525684
-23559900 14 18412537735021652657
-23576562 1 17387714897222983262
-249057 25 17968389974332470676
-249057 3 18333731321490660205
-2838139 119 15936412234284231444
-3004659 81 18334012817293068304
-3178227 256 16988844999437153682
-335352 9 15357700765601291202
-3383291 50 17918275376214249950
-397830 11 18129089194941866096
-4325135 7 17313100848023697382
-4339292 15 18270952549256040935
-44880568 143 18410862031909153740
-504843 32 14779845887280810368
-5104073 3 16772968986515351322
-5265222 85 18337676433039381343
-57527295 17 17487884628978184461
-58902169 19 17095527318256077958
-59682541 35 16988840609933305954
-636775 8 18130518495681061758
-67123 10 18334855031454441216
-9962374 69 16844993706815514712
-999808 66 17704357675627166439
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-535.57
-26.86
-1.66
-1.33
-36.69
-0.38
-0.04
-7.07
-1.67
--4.65
--0.05
-1.99
--0.11
-1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1165.407
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL395080.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL395080.sdf
deleted file mode 100644
index e4cc094052123ca9562dc31d38a3028e00edfe89..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL395080.sdf
+++ /dev/null
@@ -1,435 +0,0 @@
-44427518
-  -OEChem-10062122003D
-
- 72 77  0     0  0  0  0  0  0999 V2000
-  -11.3899   -2.6224    1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9618   -1.2269   -3.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5139    2.0932    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4858    0.9283    2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0598   -1.2516    0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7790    1.0154    0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9437    0.2222   -2.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5452    1.8625   -0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9272   -1.4789    1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3845   -0.6869    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0218   -2.2153    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4095   -1.8097    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1202   -3.2563    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9328   -0.4744    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6904   -0.0535   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0517   -0.1199    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4772    1.4759   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6368    1.1118   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6196    0.1345   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3166   -0.5671   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1285    2.5672   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6853    1.0763   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6629    1.6646   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5048    3.1289   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5668    0.7220   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9278    0.6553    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8669   -0.8872   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9072   -0.0456   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9832    2.3956    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0423   -0.5285   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2995    2.9357    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3070   -1.4204   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5685    2.3034    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5638   -1.5793   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1622   -1.0349   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7140    0.0244    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8600   -2.2369   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9636   -0.1183    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1098   -2.3796    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6615   -1.3203    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1743    0.9971    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3931   -0.1084   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6626   -0.0109    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1837   -1.6851    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0550   -2.7303    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2217   -2.4360   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.4149   -1.3888    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9247   -3.8915    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1706   -3.9071    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3580   -0.3306   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2180   -0.4187    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2135    1.4132    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3276    1.3807   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5355    4.1361    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7602    3.2754   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3880    1.0409   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2945    0.8916    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1152    0.4822    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6166    2.7020    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1819    0.0949   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6305    3.6357    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1227   -1.9845   -3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4486    2.1205   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2733   -2.2299   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2168    0.9873    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4572   -3.0981   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6409   -3.3236    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4279   -2.3526    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3416   -0.7107    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6910    1.8624    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5146    0.0968    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0970    1.1284    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 30  2  0  0  0  0
-  3 33  2  0  0  0  0
-  4 38  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 60  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 63  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 68  1  0  0  0  0
-  9 69  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 13 49  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 25  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 26  2  0  0  0  0
- 16 51  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 31  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 33  1  0  0  0  0
- 24 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 34  1  0  0  0  0
- 27 35  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 59  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 62  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 66  1  0  0  0  0
- 38 40  2  0  0  0  0
- 39 40  1  0  0  0  0
- 39 67  1  0  0  0  0
- 41 70  1  0  0  0  0
- 41 71  1  0  0  0  0
- 41 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44427518
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-68
-59
-52
-6
-61
-55
-11
-50
-45
-34
-29
-24
-38
-58
-17
-37
-25
-30
-69
-3
-65
-2
-62
-8
-20
-56
-51
-16
-26
-44
-47
-23
-63
-22
-49
-13
-14
-7
-42
-40
-36
-33
-4
-54
-39
-19
-66
-67
-32
-41
-64
-12
-53
-48
-9
-31
-70
-15
-28
-35
-57
-18
-10
-46
-43
-21
-27
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 0.37
-11 0.37
-12 0.28
-13 0.28
-14 0.1
-15 -0.15
-16 -0.15
-17 0.1
-18 0.12
-19 0.1
-2 -0.57
-20 0.09
-21 -0.14
-22 0.12
-23 -0.15
-24 0.2
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 0.54
-31 -0.15
-32 -0.15
-33 0.57
-34 -0.15
-36 -0.15
-37 -0.15
-38 0.08
-39 -0.15
-4 -0.36
-40 0.1
-41 0.28
-5 -0.84
-50 0.15
-51 0.15
-52 0.4
-53 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.6
-60 0.37
-61 0.15
-62 0.15
-63 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.4
-69 0.4
-7 -0.55
-8 -0.55
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 cation
-1 9 donor
-6 1 5 10 11 12 13 rings
-6 14 15 16 22 25 26 rings
-6 17 18 21 23 29 31 rings
-6 19 20 27 28 32 34 rings
-6 35 36 37 38 39 40 rings
-7 6 7 17 18 19 20 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-271
-
-> <PUBCHEM_CONFORMER_ID>
-02A5E8FE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-191.4328
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.288
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 13190343444222800204
-10952577 141 11239993456200989945
-11146346 171 18059305250108088206
-11181472 205 10592049055498796708
-11297010 23 13190337967643638904
-11409948 41 15285626669618725896
-11409948 8 18201432602131897528
-11411753 3 11892777950481601276
-11607047 74 17824272711550365780
-11828532 37 18191884507876530147
-12013929 112 11674877788239161953
-12013929 94 18409731738650647872
-12124843 1 13407372819156770919
-13974486 7 18262800800334585139
-14117953 113 14851608744247784216
-14359421 15 17822295708840566355
-14664723 55 7925909288450366559
-14849402 71 16558456557317613184
-15065858 18 18335133172450132637
-15320295 40 17822293465807126301
-15347590 135 17274824618861480458
-15510800 12 18341061774519169599
-15706992 2 13398629471873498760
-16992610 120 9007055764901631081
-19303781 99 18409727400918439045
-19315958 150 16487259850217784006
-20156587 128 15213289804328276637
-2026 5 18259989250048627555
-20609170 45 8862402924657495720
-20737093 207 17386275507595371882
-212700 22 18410012122595629903
-21792965 20 14490464319210265452
-21895431 317 17603579695405544506
-22002106 203 18341893030927091231
-22149856 69 17202779098193237236
-23524908 199 13117995592100021248
-23569917 315 18267027151248869158
-23576562 1 12541568975669015309
-24203241 11 17274530027872540751
-24771293 8 16415470550002402276
-2851757 41 18336274500671020779
-3178227 256 17275098419486240904
-3383291 50 18413114961715670343
-3986486 107 13840261486272766863
-3991529 128 13830129511701310482
-4149490 64 18336266846522217533
-4339292 15 17894628150066142429
-4353968 344 15068899707827045036
-44575985 191 9222964680977739707
-44575985 210 17024016066039960538
-4461854 278 17203333312515300815
-474113 269 14851881418942006808
-4760202 170 12035738621831906710
-5719381 82 18260832605536703267
-59682541 35 18131064918737419116
-6204607 403 15482668018138921864
-9962374 69 18130223861283304245
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-795.38
-45.15
-3.19
-2.47
-38.06
-0.34
-0.52
--42.46
--30.32
-4.69
--0.91
--4.79
--0.57
-4.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1753.936
-
-> <PUBCHEM_SHAPE_VOLUME>
-423.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL39530.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL39530.sdf
deleted file mode 100644
index 068d085adc9c1b5ce2e55c13c3954e8934004704..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL39530.sdf
+++ /dev/null
@@ -1,515 +0,0 @@
-475264
-  -OEChem-10062122003D
-
- 55 57  0     1  0  0  0  0  0999 V2000
-   -2.1512   -1.0459   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2737   -1.3941    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4059   -2.4174    2.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5751   -0.4500   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8038   -4.4382   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7110   -2.9211   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7882   -1.4940    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7260   -2.5433   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1084    3.3763    2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5536    3.2200   -2.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8167    2.5780    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3935    1.5226   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6995    4.6286   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3370    3.2331   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6811   -2.3856   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2499   -2.7023    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5343   -2.5908   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1513   -2.1887    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0148   -1.9457    1.4648 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7489   -1.8583   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.8432   -3.2451   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2142   -0.7340    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3864   -1.5347    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6069    0.6860    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1671   -0.2720    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3909    1.2848   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1760    1.3632    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9161    0.0288   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1201    0.5617    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5454    2.6972    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7602    2.6187   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8539    1.7478    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6500    1.2147   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3374    3.3251   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6188    2.0744    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0053   -3.7711    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0119   -2.5491    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8472   -2.2273   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3151   -3.6619   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4470   -3.2447    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1833   -0.8727    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5371   -2.1405   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3198   -2.2221    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1769   -0.1686   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5567   -5.0145   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9548    0.7406   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3340    0.8739    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9362   -0.6401   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5411    0.3185    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1746    2.7834    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1453    2.5805   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3810    3.3483    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2945    0.8138   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0809    4.9521    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8029    3.2904   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 22  2  0  0  0  0
-  8 23  2  0  0  0  0
-  9 30  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 51  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 52  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 53  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 54  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 55  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 34  1  0  0  0  0
- 31 34  2  0  0  0  0
- 32 35  1  0  0  0  0
- 33 35  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-475264
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-173
-146
-199
-124
-86
-180
-50
-39
-20
-174
-139
-164
-119
-121
-42
-114
-161
-104
-56
-113
-76
-167
-81
-159
-183
-177
-198
-188
-38
-60
-67
-55
-152
-99
-195
-69
-122
-172
-137
-184
-100
-83
-18
-7
-185
-46
-158
-31
-9
-54
-44
-72
-126
-190
-45
-160
-79
-200
-135
-23
-80
-170
-61
-209
-192
-207
-94
-93
-59
-145
-204
-197
-112
-25
-138
-144
-14
-51
-127
-11
-186
-123
-91
-116
-97
-134
-205
-202
-17
-37
-129
-33
-133
-74
-53
-64
-194
-176
-34
-84
-10
-89
-36
-141
-156
-151
-178
-206
-120
-175
-75
-147
-30
-166
-52
-140
-57
-70
-118
-82
-13
-189
-131
-191
-5
-87
-110
-201
-24
-68
-117
-115
-163
-142
-98
-73
-187
-2
-203
-125
-26
-150
-32
-63
-181
-35
-106
-28
-85
-162
-95
-62
-143
-155
-47
-208
-154
-40
-102
-77
-105
-90
-193
-165
-149
-157
-71
-168
-92
-111
-196
-171
-21
-15
-179
-108
-130
-96
-66
-103
-19
-153
-16
-27
-22
-48
-132
-43
-136
-88
-148
-12
-169
-128
-6
-182
-109
-8
-58
-65
-101
-49
-78
-41
-107
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.43
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 0.34
-18 0.28
-19 0.28
-2 -0.43
-20 0.28
-21 0.66
-22 0.63
-23 0.63
-24 0.09
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.08
-31 0.08
-32 0.08
-33 0.08
-34 0.08
-35 0.08
-4 -0.68
-43 0.4
-44 0.4
-45 0.5
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.65
-50 0.45
-51 0.45
-52 0.45
-53 0.45
-54 0.45
-55 0.45
-6 -0.57
-7 -0.57
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-3 5 6 21 anion
-6 15 16 17 18 19 20 rings
-6 24 26 27 30 31 34 rings
-6 25 28 29 32 33 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-196
-
-> <PUBCHEM_CONFORMER_ID>
-0007408000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-108.8372
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-91.431
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18264491861848850756
-10842077 115 17556542703707090233
-10937287 8 18337384929604262771
-11059845 2 18121748756926296770
-11399510 152 16663198079394797521
-11477941 20 17841138162967246750
-11578080 2 18058474056695750278
-12107183 9 18192138309973115578
-12422481 6 17531520980496923596
-13383661 66 13036610935154683069
-13944108 23 17402049994117733777
-14251764 75 18267590113374698017
-14347329 18 18261961864192620704
-14790565 3 18196937665068863153
-14950920 106 14996282487929866356
-15163728 17 18272377416776479935
-15274700 21 18340782536993626091
-15513586 35 17607822895065476157
-15968369 153 17976274734816841056
-16067690 210 17751911669635683296
-16991981 162 18202561778782152385
-18393751 57 18335711486466663195
-19304152 47 17749119871730441025
-19309040 13 17775006726429578957
-19315092 285 14058444209907118737
-20691028 202 18270123409455547905
-21033650 10 18263657315285652254
-21120745 212 18267585891817465199
-22907989 373 18058424622223572847
-23516275 100 17549245382367433937
-23559900 14 17987235539234668422
-23569914 2 17414393382830199872
-24180151 214 17751059513801679771
-2838139 119 18342450422564785034
-3418910 222 17684662304296331804
-376196 1 18339079276685302310
-497634 4 17059227018863572107
-508706 21 18269549601760829360
-5252454 2 18336259046576381689
-550186 7 18272093854356142671
-57724786 102 18054233128836042611
-6034566 193 18268147566170621053
-6058803 2 18264468655324107042
-7288768 16 17822015319319222498
-7808743 9 18411136926594286675
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-638.11
-14.72
-5.77
-1.92
-15.7
-1.21
-0.27
-17.57
--1.04
--6.75
--0.27
-0.01
-0.53
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1399.542
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL395427.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL395427.sdf
deleted file mode 100644
index cde96d37a35d273b2aa921b06e26f348227918fc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL395427.sdf
+++ /dev/null
@@ -1,483 +0,0 @@
-44440261
-  -OEChem-10062122003D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-   -2.0984   -1.6532    0.3039 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5424    0.3017   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5552   -3.8877   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0981   -1.9764    0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8823   -0.0961    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6079    3.8069    0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5475    3.1002    0.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2145    0.0911   -0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2834    0.7158   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2092    1.7158    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4590    1.7097   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6614    3.0040    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0651    3.0639    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1656    1.8217    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7896    1.4045   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9584    4.1112   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7099    2.4584   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0849    0.7059    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2992    3.7934   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4831    0.8685    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7399   -0.6153    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5175   -0.3734   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1535   -0.3348    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5877   -1.8808   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5055   -2.5502    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5568   -0.4896    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7403   -0.6196    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3854   -4.6618    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1807   -0.7789    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3333   -6.1126    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1096   -0.5972   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8908   -1.2553    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5771   -0.4489   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1395   -1.7652    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8257   -0.9586   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.6069   -1.6168   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1495    0.2016   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4113    0.0239    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5727    4.8138    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6459    5.1383    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7700    2.3254   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0402    4.5885   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4776   -0.6090   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9817    1.8168    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2302   -1.0515    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5944   -2.3296   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9576   -2.0780   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4166   -4.2956    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0223   -4.5671    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3951   -1.8555    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4719   -0.3610    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3052   -6.4880    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6765   -6.2211   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9585   -6.7346    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5767   -1.3680    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9728    0.0627   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.7509   -2.2722    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1898   -0.8429   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -12.5798   -2.0124   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3 25  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 25  2  0  0  0  0
-  5 29  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 40  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 19 42  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 26 27  3  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 56  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 57  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44440261
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-148
-173
-183
-55
-38
-167
-70
-53
-131
-50
-72
-39
-96
-37
-169
-80
-3
-76
-11
-164
-162
-182
-32
-134
-111
-5
-102
-69
-185
-23
-60
-29
-108
-133
-14
-170
-137
-73
-138
-92
-171
-101
-158
-20
-26
-97
-103
-12
-52
-93
-140
-21
-54
-113
-2
-79
-8
-67
-186
-66
-132
-144
-74
-46
-24
-16
-25
-35
-121
-146
-143
-105
-41
-94
-40
-4
-104
-95
-120
-175
-109
-145
-75
-91
-71
-7
-112
-127
-34
-119
-117
-89
-154
-31
-18
-172
-128
-168
-15
-160
-88
-116
-156
-86
-65
-165
-59
-124
-147
-17
-176
-87
-100
-48
-30
-161
-180
-98
-114
-110
-49
-27
-58
-184
-19
-141
-106
-150
-107
-85
-153
-10
-181
-129
-139
-115
-155
-9
-149
-177
-142
-43
-152
-44
-61
-174
-42
-68
-45
-151
-13
-36
-6
-90
-126
-178
-166
-159
-57
-187
-77
-122
-63
-28
-83
-123
-118
-99
-64
-84
-62
-157
-135
-81
-33
-82
-78
-163
-136
-125
-22
-179
-51
-130
-47
-56
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.08
-10 -0.18
-11 -0.14
-12 -0.2
-13 0.05
-14 0.29
-15 0.12
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.11
-22 0.57
-23 0.06
-24 0.12
-25 0.66
-26 -0.02
-27 -0.2
-28 0.28
-29 0.48
-3 -0.43
-31 0.08
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-39 0.27
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-5 -0.36
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 0.3
-7 -0.71
-8 -0.55
-9 0.32
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 24 anion
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-5 1 18 20 21 23 rings
-5 6 7 10 12 14 rings
-5 9 10 11 12 13 rings
-6 11 13 15 16 17 19 rings
-6 31 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A61AC500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.4095
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 47 18263098733345575155
-11146346 40 17967809406117363506
-11409948 35 18409167710196432427
-11672396 167 18410573950939867251
-117089 54 18193567671400983210
-11966995 16 18259990366471002286
-12013929 112 16660644038574362599
-12089408 11 17703799158929424777
-14216079 64 18411704283505751072
-14400156 413 18268429225362628993
-14617042 71 8718824293217020267
-150020 25 18113896101031688461
-15152005 1 18123193399437184302
-15554971 5 17703802435731067497
-19301676 85 18335428967085861122
-2026 5 18339642239776813687
-20771845 140 16630532817151073068
-21133410 58 18409731807101995694
-21792938 131 18040707040149972498
-21895431 317 18272089370932777951
-23522609 53 12324230634073378559
-23524908 199 18408320008512254421
-23569943 247 18336837381192725178
-335352 9 18341058509432005525
-353859 58 18047187450243287882
-437795 160 15554451804197017195
-45270241 37 18117003393179117876
-474113 269 18411700958832039115
-59682541 35 11240008862918450637
-6081469 158 18186801396374090853
-6204607 403 7925626726683912863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-706.29
-40.87
-5.95
-1.07
-97.86
-4.7
--0.26
-48.15
--10.3
--25.35
-0.63
-2.08
-0.3
--1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1537.03
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL395573.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL395573.sdf
deleted file mode 100644
index acb38f4051f7f9d91edc9e12abf7e047cab373b5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL395573.sdf
+++ /dev/null
@@ -1,428 +0,0 @@
-17759787
-  -OEChem-10062122003D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -5.2318   -1.5246    1.3322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0524    1.3550    2.6663 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.9680    1.9233    0.4769 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2680   -1.5152   -1.7027 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -1.2163   -3.2737   -1.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3101    1.7628   -1.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9114    1.0983    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1023   -2.1443   -0.5914 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -1.3614    5.0427   -0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0328    0.2275   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5258    1.5271   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8897   -2.1631   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2451    0.0563    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3639   -0.8828   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1719   -3.2490   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0833   -2.3390   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7482   -1.2350    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2101    2.6028    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0936   -3.0179   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0265    1.8037   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3882    2.3366    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9068   -3.7008    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3409    1.5849    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0415    2.0624   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9591   -1.8929    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7816   -3.4590    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8202   -2.5461    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6704    1.6247    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3709    2.1022   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7416    3.9495   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6855    1.8833    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4483   -0.7309   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3320   -2.5500   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4344   -4.2309   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6703   -4.1760   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4977   -3.3382    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4503    1.9280   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9775    3.1283    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1040   -4.4205    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5593    1.3806    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8108    2.2336   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7463   -1.1850    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6557   -3.9837    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5115   -2.3516    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1615    2.3025   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 19  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 30  3  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 36  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 22  2  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 45  1  0  0  0  0
-M  CHG  2   4  -1   8   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17759787
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-130
-165
-157
-80
-70
-129
-86
-83
-111
-31
-60
-162
-124
-160
-91
-15
-25
-100
-151
-61
-133
-92
-131
-147
-167
-145
-45
-49
-32
-93
-42
-148
-30
-52
-153
-143
-44
-3
-72
-59
-169
-137
-110
-114
-19
-170
-84
-104
-22
-88
-56
-108
-65
-158
-38
-55
-62
-159
-138
-74
-118
-13
-139
-122
-85
-21
-99
-116
-41
-64
-128
-102
-164
-105
-14
-126
-24
-69
-134
-76
-163
-120
-166
-103
-20
-115
-155
-107
-47
-82
-28
-7
-54
-77
-150
-40
-57
-113
-27
-18
-39
-97
-125
-117
-141
-90
-68
-152
-46
-66
-23
-58
-121
-67
-73
-112
-123
-94
-17
-10
-53
-16
-172
-109
-87
-95
-63
-71
-146
-36
-149
-29
-2
-106
-168
-75
-33
-78
-132
-43
-142
-1
-48
-119
-101
-79
-8
-127
-26
-9
-171
-161
-144
-89
-35
-11
-5
-135
-12
-156
-140
-96
-51
-50
-154
-34
-98
-81
-6
-37
-136
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-11 0.1
-12 0.1
-13 0.31
-14 -0.15
-15 0.51
-16 -0.15
-17 0.18
-18 0.07
-19 -0.05
-2 -0.18
-20 0.1
-21 0.16
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.06
-26 -0.15
-27 -0.15
-28 0.18
-29 -0.15
-3 -0.19
-30 0.48
-31 0.19
-32 0.15
-35 0.4
-36 0.15
-37 0.4
-38 0.15
-39 0.15
-4 -0.75
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.87
-6 -0.6
-7 -0.62
-8 0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 4 anion
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 9 acceptor
-6 10 12 13 14 16 17 rings
-6 20 23 24 28 29 31 rings
-6 7 10 11 13 18 21 rings
-6 8 19 22 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-010EFE2B00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.3913
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.852
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18411979170261638207
-10675989 125 17404280289884061375
-11513181 2 17916571039218810502
-11578080 2 17313378977331778639
-12156800 1 15106711809163056254
-12422481 6 18124280897972102362
-12553582 1 18194680603888409845
-12788726 201 17545894079561905310
-13122387 1 17978791212032288075
-13140716 1 18338242557527197369
-14178342 30 18409725154002215620
-15420108 30 18059027176344645695
-16110190 28 17903627498273978810
-19319366 153 17244979694681719072
-20600515 1 17622162369801603470
-20905425 154 18342184374867957006
-21421861 104 18334868194590115953
-21796203 349 17612908145065516609
-35225 105 17773587415773387266
-392239 28 18115880770031550763
-445580 8 18192140714537063923
-463206 1 18120372317901086123
-57091435 65 18407761426155769426
-6287921 2 18410568483525757378
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-603.66
-7.54
-6.1
-1.73
-2.08
-0.46
--0.42
-1.28
--3.01
--0.32
-0.15
--1.3
--0.54
--0.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1320.61
-
-> <PUBCHEM_SHAPE_VOLUME>
-330.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL396377.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL396377.sdf
deleted file mode 100644
index 7f01c0fd7ed5513ef9125c2689fe0c334faa7743..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL396377.sdf
+++ /dev/null
@@ -1,237 +0,0 @@
-137629708
-  -OEChem-10062122003D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    2.2136   -1.2017    0.4732 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9118    1.9444   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1615   -0.1152    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4760   -0.2036   -0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6044   -2.4187    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2241    0.8702    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3668   -0.0606   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0373    0.2780   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8922    0.1965    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1514    1.2180   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7350    1.1265    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0569    0.7898    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2307    0.4201   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2072   -0.6578   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6119    0.8440   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5155   -0.9801   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9366   -1.3592    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9397   -0.6905    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6419    0.0756   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2788    2.2291   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1197    1.5886    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4333    1.0007    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8466   -0.8752   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4721   -0.1146   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1788   -1.4423   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9522   -0.9199    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5973   -2.2542    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 27  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-137629708
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-4
-6
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.24
-10 -0.18
-11 -0.15
-12 -0.15
-13 0.12
-14 -0.15
-15 0.62
-16 -0.15
-17 0.65
-18 0.16
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.37
-25 0.15
-26 0.15
-27 0.4
-3 -0.62
-4 -0.49
-5 -0.85
-6 0.03
-8 -0.15
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-5 1 4 13 15 17 rings
-6 3 7 9 14 16 18 rings
-6 6 7 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0834100C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.5399
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.593
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 17917710219243022759
-11046707 91 17561082536120699357
-11132069 177 15482670186865478397
-11578080 2 18057579058499756232
-12236239 1 18202006529663089252
-12553582 1 17489586787897321037
-12633257 1 14979654607942696302
-12788726 201 17846513516654841785
-13167823 11 18342741810051604343
-13533116 47 18411701001781582419
-13631057 29 17836364118034659046
-13675066 3 13973967609956912921
-13760787 5 18410855473239923717
-14178342 30 17273987830646821384
-1420 369 18272649009260302238
-14386348 63 17095246929647175112
-15375358 24 16732982067462792204
-15375462 189 18201719569622621696
-15653759 3 15339121238334415234
-17804303 29 16415482687964627777
-17870717 6 16153714184965068731
-17977361 122 17988918968660990991
-1813 80 18341060648172569676
-18186145 218 16588022385711044957
-18222031 100 16630520778347341637
-19422 9 18272374148464187800
-19784866 240 18338234869235382166
-200 152 18408602547944444200
-20279233 1 16877664578006134256
-20281475 54 18342170098523200383
-20645477 70 18040152916322584330
-20871999 31 15140684648413549183
-21065201 7 16415213251359371564
-2255824 54 18200313367719346936
-22646028 1 18272931626333835940
-22646028 28 18343582927946738582
-2297311 6 16056336010364980692
-23175994 123 17530970193996567837
-23366157 5 17557408075456150225
-23402539 116 16272207492776839629
-23557571 272 16081375180089934228
-23559900 14 15647051556459048792
-23596394 208 17240759554184370626
-2871803 45 17749105561088983570
-312423 11 18337685122101092988
-33382 64 18263368147959497091
-34797466 226 16009041604386063575
-351380 3 18273497870801791958
-474 4 18053943137256448960
-4990 188 16805598183406058933
-5104073 3 16844728793760465475
-5281201 14 17458062655615425820
-5374978 207 17060335245026789024
-573450 72 17846501409173532913
-602551 16 16487248902646800422
-77492 1 18201445770048101872
-90316 7 17632583716992911641
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-353.47
-10.54
-1.64
-1.31
-1.42
-0.33
--0.06
-4.36
-0.6
-1.75
--0.16
--0.76
--0.11
--1.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-772.217
-
-> <PUBCHEM_SHAPE_VOLUME>
-193.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL396523.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL396523.sdf
deleted file mode 100644
index ec452d81b2a596cba0e05d711ec239c71270db63..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL396523.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-23647265
-  -OEChem-10062122003D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    5.5544    1.7594    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6316   -0.1383    1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9519   -2.4773    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6840    2.3057    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4622   -0.8669   -0.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8121    3.1832    0.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2285   -1.6570   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1892   -4.0190    0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9157    1.0798    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2073    1.0254   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7096   -1.2851    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1449   -0.0937    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7890   -0.1517   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0094   -1.3116   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7377    2.4338    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2886    0.5229   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5709   -2.7299    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5463   -1.9354   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2716    1.4028   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1140    1.0205   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0800    2.7799   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0654   -3.2122   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9224    2.3976   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9053    3.2773   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1414   -4.2250    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5099    0.9151    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1588   -0.0456    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7985   -0.1701   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4361   -2.2438   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5078   -3.3270    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8675    2.9041    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5950    2.6468   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4205   -1.1470   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3441    0.3746   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8200    3.4922    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1253   -3.4247   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0119    2.7851   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7551    4.3495   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4548   -5.2617    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3838    1.4241    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 40  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 15  2  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 17  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23647265
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-93
-74
-112
-2
-24
-80
-65
-97
-42
-57
-91
-105
-12
-96
-73
-115
-51
-20
-16
-82
-44
-58
-11
-99
-39
-35
-25
-71
-70
-8
-56
-98
-67
-46
-89
-30
-23
-29
-40
-10
-108
-84
-88
-37
-110
-109
-114
-66
-41
-86
-14
-81
-22
-113
-95
-52
-32
-103
-50
-13
-63
-68
-83
-64
-92
-72
-75
-31
-5
-43
-107
-36
-47
-18
-101
-60
-3
-102
-90
-61
-28
-59
-53
-78
-76
-85
-27
-21
-104
-34
-111
-45
-26
-48
-17
-4
-79
-77
-15
-9
-49
-69
-55
-19
-62
-87
-38
-33
-6
-100
-54
-106
-94
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.65
-10 -0.15
-11 0.1
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.14
-16 0.1
-17 0.72
-18 0.41
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.16
-26 0.63
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.4
-31 0.15
-32 0.27
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.5
-5 -0.6
-6 -0.71
-7 -0.62
-8 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-3 1 2 26 anion
-4 3 7 8 17 cation
-5 4 6 9 10 15 rings
-6 16 19 20 21 23 24 rings
-6 7 8 17 18 22 25 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-26
-
-> <PUBCHEM_CONFORMER_ID>
-0168D42100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.877
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.045
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10708813 3 18268437836559761441
-11370993 70 18411417345045965649
-11513181 2 18131632244629896583
-12107183 9 18335688456788829314
-12403260 363 18337946921463167167
-12422481 6 18045763625501459114
-12788726 201 17760940927472788422
-12925494 130 17905337226287253905
-12978246 48 18336833112005372417
-13140716 1 17832149689828288802
-138480 1 17977669705898224727
-14466204 15 18410849963029387864
-14790565 3 18335991947578384740
-15003188 8 18336818693721375997
-15256400 18 18339080501235791076
-15420108 30 18270101445193099974
-17492 89 18339365167637563887
-17818456 19 18121214548540318428
-19591789 44 18337955563691786334
-19930381 70 18409168779875397733
-20715895 44 18335975411916845421
-20739085 24 18260548875507009556
-21796203 349 16971158006015796714
-21860390 5 18054793879766573047
-22113638 7 18192710266034710253
-22393880 68 18271254806750880095
-22749437 52 18410298050967694341
-23559900 14 18056473959113577402
-352729 6 18121228833127246063
-392239 28 18265625462511203451
-474 4 18409164394439670371
-5081480 168 17485123754046573318
-6328613 192 18189340250812794620
-6371009 1 18266726043036832917
-7064713 232 18411971464857980056
-79837 15 18264211481266426491
-84936 182 18343019956534279371
-9981440 41 18409166644997376323
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.44
-9.64
-5.29
-0.87
-0.76
-3.43
--0.02
--6.73
-1.52
--0.83
--0.07
--0.21
--0.34
--0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1099.49
-
-> <PUBCHEM_SHAPE_VOLUME>
-260.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL39744.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL39744.sdf
deleted file mode 100644
index 5ff9c2318e9c0df8a255f8f273f1be3f39d070f9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL39744.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-475263
-  -OEChem-10062122003D
-
- 40 41  0     1  0  0  0  0  0999 V2000
-    0.1335    0.7629    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5326   -0.0507   -1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9321    2.7267    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9076   -0.9207   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6462   -0.6451    0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0002   -0.7158   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7498   -0.8613    2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3853    2.2838   -1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0629   -2.3377   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9564    0.0053   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8103   -0.1579   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2490    0.4157    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0689    1.5424    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4725   -0.9327    0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5552    1.1815    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9623   -1.2861    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2609   -0.5344   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9926   -0.1250    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3077   -0.0904    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0686   -1.2405    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7269    1.0909    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9614    1.1233   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3031   -1.2080   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7495   -0.0261   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5326    0.3429    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6872    1.7791   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9621   -1.7401    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9498    1.1765    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0963    1.9879   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0779   -2.1912   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3092   -1.5277    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0107    0.7213   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4481    3.4277    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3902   -0.2704   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5927   -0.8898    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7174   -2.1614    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1335    1.9998    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2567    2.1251   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5950   -3.0550    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3586   -0.8786   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 18  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 24  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-475263
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-20
-15
-32
-39
-36
-33
-7
-6
-25
-4
-41
-5
-29
-17
-38
-31
-16
-14
-28
-27
-8
-30
-24
-19
-40
-35
-23
-34
-10
-2
-9
-11
-3
-12
-42
-21
-22
-13
-37
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.43
-10 -0.53
-11 0.34
-12 0.28
-13 0.28
-14 0.28
-17 0.66
-18 0.63
-19 0.09
-2 -0.68
-20 -0.15
-21 -0.15
-22 0.08
-23 0.08
-24 0.08
-3 -0.68
-32 0.4
-33 0.4
-34 0.4
-35 0.5
-36 0.15
-37 0.15
-38 0.45
-39 0.45
-4 -0.68
-40 0.45
-5 -0.65
-6 -0.57
-7 -0.57
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 5 6 17 anion
-6 11 12 13 14 15 16 rings
-6 19 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0007407F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.0255
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.208
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 17095518496102867412
-10670039 82 14851883591847753966
-11128504 68 18335419084127741637
-12107183 9 17689718558718747656
-12236239 1 18335422339628640465
-12670546 177 18260829293446939958
-12730499 353 17313107449319983602
-12788726 201 18272935990342661425
-12969540 114 16443336594292756203
-13533116 47 18411699881138100310
-13675066 3 12679460897967017563
-13782708 43 16056306363086536431
-14251757 5 18263364866251399275
-14251764 30 18270683185955326763
-14347332 77 18272084942372251575
-14386348 63 15626225710679969108
-14528608 73 17240477013987075111
-15183329 4 18412263917369886583
-15375358 24 13045944569050553307
-15527383 91 11887957644718875154
-16752209 62 18130775725245411907
-17834072 33 18333731329447273454
-1813 80 14979965782776131856
-18186145 218 17530969068630317880
-18335252 98 18115598187195389859
-19784866 140 18410007724147542579
-19862831 5 18187641409955889832
-200 152 18343302552650318080
-20645477 70 18334860489841202098
-21033648 29 15864073195682692260
-221357 26 18260263040648149412
-22950370 63 18272369810890116819
-23402539 116 18271803489250451805
-23522609 53 17844274954152487113
-23559900 14 18339076120110926944
-29717793 49 18411979135263102822
-3004659 81 18273217478599821470
-312423 11 18411987922892999000
-34797466 226 17749390390704119479
-351380 3 17775846817478784879
-3545911 37 18113622317481379942
-46194498 28 18114184129606150182
-463206 1 17418365896359920734
-465052 167 17917711352951079623
-474 4 17604154830339276860
-5281201 14 18260267421788779524
-53794403 172 16372149899310574540
-59755656 520 16008744749310918378
-633830 44 17968382251521829504
-960060 61 18201717392316802278
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-435.22
-13.35
-1.87
-1.38
-0.43
-0.67
--0.08
--2.54
-5.37
--1.1
--0.11
-0.28
--0.06
--1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-935.084
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL398606.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL398606.sdf
deleted file mode 100644
index 937c6ce04c88d01319ef6622146ac2027daa025a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL398606.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-135431661
-  -OEChem-10062122003D
-
- 57 60  0     0  0  0  0  0  0999 V2000
-    6.5311    0.8956   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5107    0.2514    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6713    0.5277    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6068   -1.3970   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0695    0.9607   -0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3868    0.6962   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0894    0.8394    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1429   -0.1415   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6820   -0.4726   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7412    1.0179    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2546    2.0934   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9753   -1.0865   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1438   -0.0701    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7067   -0.1312   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2886   -1.7825   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7218    0.5305   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9275    0.0472    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4381   -0.6150   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9353   -2.0895   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3685    0.2237   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1634   -1.1832    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7719    1.0993    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9074   -1.1809   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3711    0.1064    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1637    1.1579    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2993   -1.1222   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1264    0.5272   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0071   -0.2657    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5174    0.5761   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3981   -0.2169    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1533    0.2041    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6097    0.0051   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2466    0.4798   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7027   -1.0646   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5568   -0.0911    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.8076    1.2450    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6569    0.1054    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2789    1.8375    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.3123    2.3708   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8918    1.9483   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7186    2.9458   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0257   -2.5736   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0172    1.5545   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6440   -3.1147    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6777    1.0475   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4694   -2.3874    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0842   -2.2135    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2050    1.9781    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4435   -2.1022   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6378    2.0763    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8799   -1.9966   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2241    1.9139   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4345   -0.5966    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1081    0.9037   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8878   -0.5081    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2165    1.1553   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8713    0.5645   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  1 56  1  0  0  0  0
-  2 31  1  0  0  0  0
-  2 57  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 52  1  0  0  0  0
-  6 18  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 19  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 22  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 43  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135431661
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-29
-23
-15
-14
-19
-12
-18
-8
-30
-17
-27
-11
-25
-2
-28
-24
-13
-31
-26
-20
-22
-6
-9
-5
-3
-32
-7
-4
-10
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.53
-12 0.1
-13 0.05
-14 -0.2
-15 -0.15
-16 -0.15
-18 0.37
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.9
-30 -0.15
-31 0.08
-35 0.36
-4 -0.58
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 0.3
-50 0.15
-51 0.15
-52 0.27
-53 0.15
-54 0.15
-55 0.15
-56 0.45
-57 0.45
-6 -0.71
-7 0.27
-8 0.41
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 donor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 donor
-3 4 6 18 cation
-3 7 10 11 hydrophobe
-5 5 6 14 18 21 rings
-6 13 17 22 23 25 26 rings
-6 24 27 28 29 30 31 rings
-6 9 12 15 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081285ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.1509
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17967533467916978747
-10299344 5 17821723953649890018
-106641 1 14418136227535019671
-10674148 151 18408882954044030409
-11061554 47 17704070668849280017
-11211813 128 11458420233020089457
-11315181 36 16415763051099086355
-11409948 35 17560244614235940646
-11410812 94 13973693789856857291
-11719270 70 18412260637033789462
-12089408 11 18040996267342301663
-12522641 33 16559034883000428574
-12664476 115 18410569587701623781
-14118638 360 17418099776286450714
-14251764 46 18410854369217037615
-14251920 17 8646477532765352138
-14344974 52 16988835108654803355
-15061470 23 17632573864659505976
-15065858 18 16988841696032485262
-15145343 6 18201720712131571408
-15419008 47 17561075913170951464
-15461852 350 17203324547009119351
-15510794 2 17346882264434060055
-155225 1 18272370846578810273
-15849732 13 16415479376687325796
-16087824 20 18341332211198476665
-1754911 235 16200147695188261781
-19315958 150 18333733490074948691
-20105231 36 12901540222618168224
-20771845 171 10591772039194473032
-21095086 128 12973884806286230019
-21362267 20 15502380050033598641
-21362267 313 18059012770280400290
-21792934 111 17703783744207553304
-232437 2 7853574616927882849
-23528940 14 16009040519246604409
-249057 3 17703505592627946990
-3092352 35 17603585244766917611
-335352 9 18409443725900523094
-3633792 109 17275110522187129479
-44389302 135 18336253576044393330
-4760202 170 16343693357077743273
-5283156 175 17894909634070422990
-67123 10 9079115565882569515
-9663363 56 17490148617813798504
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.3
-40.94
-1.5
-1.1
-30.09
-0.25
-0.1
--14.75
-6.9
-3.1
--0.04
--0.79
--0.25
--0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1322.067
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL398951.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL398951.sdf
deleted file mode 100644
index 253e233f686001d9c438189865134ecd2237c3b0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL398951.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-24180596
-  -OEChem-10062122003D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    9.8961    2.4659    0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5324   -2.4285   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8843    0.6541   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9067    1.1107   -1.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1769    1.5867   -1.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3661   -0.1914    0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4151    1.1278    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0721   -0.5517    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3120    0.3150   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6493    1.5821    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6211   -0.2648   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9843   -1.6342    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9900   -0.3650   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4968   -1.9809    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7984   -1.0226   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7752   -0.0464   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7519   -1.5113   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1399    1.5890   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5159    2.8265    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8296    0.6743   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3113   -1.2481   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5389   -1.1400   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8274   -3.0868    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2063   -2.2596   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5327   -3.2202    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2277    0.8319   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8004    2.0947   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0464   -0.2694   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1550    2.2157    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8874    1.0525    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2808    1.0940    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4395   -1.3323   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1386   -0.9626    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5045   -0.3278   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6245   -0.2265    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8944    1.1001    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6059    1.9075    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1941    0.5270    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5753    0.0854   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2054   -1.4717    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6187   -2.4037    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1558   -2.3365   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7707   -1.8590    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9214    2.1112   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2065    1.3423   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3872    3.4915    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2415    3.3909   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2768   -0.9575   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9326   -0.4218    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0149   -0.3939   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3357   -3.8316    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2158    1.6392   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0770   -4.0826    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2139    3.0004   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6834   -1.2880   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6101    3.1972    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 52  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 28  1  0  0  0  0
-  6 30  2  0  0  0  0
-  7 31  3  0  0  0  0
-  8 11  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 48  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 50  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 51  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 29  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24180596
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-23
-63
-28
-27
-68
-113
-50
-33
-97
-55
-115
-6
-121
-30
-66
-26
-72
-82
-100
-90
-109
-48
-4
-44
-94
-83
-74
-31
-84
-16
-22
-69
-91
-85
-39
-108
-104
-111
-114
-5
-116
-32
-35
-2
-79
-112
-38
-107
-80
-65
-89
-67
-70
-71
-77
-49
-14
-105
-29
-13
-41
-64
-110
-34
-53
-56
-47
-36
-42
-73
-119
-93
-24
-20
-12
-40
-25
-3
-103
-86
-125
-95
-98
-37
-88
-61
-58
-8
-18
-9
-54
-51
-78
-43
-81
-17
-57
-15
-117
-120
-60
-11
-92
-96
-106
-118
-59
-75
-52
-102
-123
-46
-126
-19
-7
-45
-62
-124
-76
-99
-10
-21
-101
-87
-122
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.56
-10 0.27
-12 0.32
-13 -0.18
-14 -0.14
-15 0.05
-16 -0.2
-18 0.28
-19 0.28
-2 -0.36
-20 0.23
-21 0.28
-22 -0.15
-23 -0.15
-24 0.08
-25 -0.15
-26 0.05
-27 -0.15
-28 0.16
-29 -0.15
-3 -0.81
-30 0.38
-31 0.48
-4 0.3
-5 -0.71
-50 0.15
-51 0.15
-52 0.27
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.62
-7 -0.56
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-5 12 13 14 15 16 rings
-5 4 5 13 16 20 rings
-6 1 3 9 10 18 19 rings
-6 14 15 22 23 24 25 rings
-6 6 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0170F77400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.2872
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.238
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113336401740840746
-10165383 225 18409730651217079923
-10190206 1 18268976730766141623
-10209105 3 9583529697837193453
-10319688 67 17385444319163615122
-106641 1 17894635838199877475
-10838868 160 18412536609212466592
-10917259 69 9367086445376779031
-10930396 42 16805321102544993077
-11135609 201 18334571317671173771
-11374522 155 18334298707686836772
-11408170 108 11314305031774891177
-11409948 41 15625680306786376116
-11409948 8 18260840315203401771
-11421887 21 17988371434221369288
-11578821 258 18200029535175492969
-12592606 108 8502655909149267038
-12838862 33 17748824099841317119
-12895837 130 18272646887567362574
-13530399 1 17845662439501545841
-13740195 50 18333454261708558051
-13947947 74 18131348596895528136
-14026016 60 14907635450532426788
-14216079 64 8790884086478046670
-14617042 71 18343023276391472985
-14849402 71 18413671301371492945
-15320295 198 18200877409248505192
-15706992 2 18342184361914333450
-16126227 98 18409448089724516950
-16758388 162 18261663785267840210
-1768 4 18412831274455703969
-19301679 30 13768193949607373454
-19302320 297 18186521034358795524
-20105231 36 11239705415042431461
-20156587 128 15338570345155975726
-2026 5 8646503916459418136
-20501277 279 18408043996580995913
-20505436 4 18272363166423788582
-21033648 29 18333450959126860638
-212700 22 8790882974098263716
-21795232 338 18202282546596840047
-21895431 317 12396295963353318249
-22224240 67 18114184099304449687
-23524908 199 17489598836504251518
-24771293 8 18407758140331215103
-25269216 80 17131538544621772423
-2851757 41 8790886315704126448
-306946 40 17531235129439285709
-3991529 128 17168153360760108212
-44280117 145 18198340856401498166
-5372103 7 17917994993055193414
-5470011 282 14189570880404162240
-5718773 13 9079114471409603642
-5758199 1 18335986380973480663
-59682541 35 18041005020828204531
-6081469 158 10303810982179985152
-636775 72 18410575059141909569
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.32
-35.83
-3.23
-0.94
-38.6
-0.93
-0.01
--36.68
--7.91
-2.67
--0.8
-0.02
--0.12
-1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1315.55
-
-> <PUBCHEM_SHAPE_VOLUME>
-324.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL402548.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL402548.sdf
deleted file mode 100644
index 0d78eaa30a7fce7438102d55ba1de7976b9b7539..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL402548.sdf
+++ /dev/null
@@ -1,377 +0,0 @@
-11442891
-  -OEChem-10062122003D
-
- 65 69  0     1  0  0  0  0  0999 V2000
-    6.2150   -0.2714    1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1423    1.7322    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2937   -3.5972   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7831    0.8463    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5324   -0.4666    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9824    2.6370    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9513   -3.6449   -0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5975   -3.5558   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9204   -1.7108   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9552    1.9803   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4204    0.9876    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0597   -0.1802    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4292    2.3853   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8792    1.4234    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5270   -1.5223   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8739   -1.9137   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5222   -2.4439   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3510   -2.2465   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6380    0.0476   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4505    0.5520    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3745    3.0748    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8977    0.1303    0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.4362    0.6007   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6980   -1.3014    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3543   -1.5441   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1371   -2.3921   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2944   -0.1951   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5561   -2.0971    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7869    1.2564   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0945    1.4092   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3053    2.1487    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3549   -1.1239    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9204    2.4544   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1312    3.1940    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4387    3.3468   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6188    1.7193   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3590    2.8339   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4041    0.0476    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8657    1.7279    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7684    0.2445    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8517    0.5239   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9980    1.5976   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5021    3.2916   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2883    1.6111    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4620    0.6047    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4043   -2.2924    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4680   -2.0187   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3839   -4.5527   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7759    3.2975    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.0162    2.3209   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4471    4.0005   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0486   -0.7072   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9324   -0.7124   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3516    1.6482   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6279   -1.7541    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3905    0.2702   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6239   -3.1451    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6953    0.7220   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0718    2.0606    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1567   -2.0497    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2431   -0.6297    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5526   -1.3824    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1593    2.5739   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5325    3.8909    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0810    4.1612   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 18  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 53  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 29  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 54  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 55  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11442891
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-18
-8
-2
-12
-21
-10
-4
-7
-23
-17
-19
-3
-20
-13
-11
-22
-16
-26
-24
-6
-5
-9
-25
-15
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.56
-10 0.37
-11 0.37
-12 0.48
-13 0.27
-14 0.27
-15 -0.18
-16 0.48
-17 -0.33
-18 0.35
-19 0.1
-2 -0.57
-20 0.57
-21 0.27
-22 0.48
-23 -0.15
-24 -0.15
-25 0.09
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.14
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.84
-48 0.27
-5 -0.66
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-63 0.15
-64 0.15
-65 0.15
-7 0.3
-8 -0.71
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 6 cation
-1 7 donor
-1 9 donor
-5 5 12 15 16 17 rings
-5 7 8 15 17 18 rings
-6 19 23 24 25 27 28 rings
-6 29 30 31 33 34 35 rings
-6 4 6 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00AE9ACB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.8629
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.151
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113620075740527611
-10168742 298 12679166229917332129
-10280341 67 18200863076367625728
-10533779 1 18412816993405244489
-10930396 42 17022620876247058893
-11409948 8 18261967297974798497
-11421887 21 18131078095027807241
-11421887 45 18269541875052620784
-11578821 258 18411139122109461269
-11607047 141 17750789944394757362
-11828042 206 18339370782130777948
-1200032 147 18407762538541659210
-12098696 120 18411428305728801604
-12133447 93 18341625849174235412
-12522641 68 18060138764977860567
-12539765 74 18272375265330583934
-13008946 113 18408040702520902098
-13248334 5 18124596383841092991
-13627175 4 10879995770203018365
-13944108 23 18411983585994193268
-14359421 15 11815901133050519893
-14394314 77 18335139846850780348
-14400156 260 18334011688703295296
-14617042 71 18340772559790553289
-14747282 540 18409168810093943004
-14931854 50 17561368387125759810
-14965480 1 12974426814476341016
-15152005 77 11241962699017761497
-15198563 99 15267075726118841195
-15347591 1 18411981368942795031
-15510800 12 9151173134451315797
-1577012 14 18409444825865805230
-15840311 113 18333452019767271422
-16126227 98 18411420626833528999
-16989713 51 17487609965319193367
-16990366 60 9223235126841970110
-16991971 28 9655581803165432428
-16994733 274 18261951942274523690
-19301676 85 10015565221820351629
-19302320 297 18186806897816266541
-19303781 99 8646487375954026307
-19304671 126 18131078099675676454
-19315958 150 18410295766451053999
-20105231 36 11311761897010870861
-2026 5 8862948268964911721
-20609170 45 18340782443327369534
-20721686 146 18342461473864051492
-21585482 111 18411139142792506773
-21772523 7 15840139134824948712
-22149856 69 18186800280073438340
-23516275 100 18337107848838831389
-23522609 53 17533501381975943286
-23523787 8 15913608384715402934
-23523788 1 13262661609742016026
-23569914 152 17916325866112618950
-23576562 1 16271062952696231689
-24771293 8 18334294288634013359
-25242607 90 10953742226849149757
-2835820 83 9007057968109467081
-2851757 41 8935000391146147209
-3711267 37 18338808895609409569
-3918712 181 18342455967663444392
-393628 194 18336263556587682525
-4073 2 18260269676389095723
-4169191 19 18341330012312091829
-4403749 210 18409172121898713123
-54583773 228 18342171194810889239
-5470011 282 12679170643850404683
-5718773 13 9079118855795980286
-5776283 40 18272087223343466561
-6201320 221 13613141893294616356
-6289498 60 18334854983403225593
-9962374 69 11386663939733521937
-9980921 7 18260823818418744661
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-672.79
-35.22
-4.57
-1.19
-26.13
-0.73
-0.1
--46.51
-3.56
--0.72
--0.88
--1.42
--0.49
--1.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1460.444
-
-> <PUBCHEM_SHAPE_VOLUME>
-367.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL402846.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL402846.sdf
deleted file mode 100644
index b8d5be2c41d42fd24dc8b26dba032c5af29799f1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL402846.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-11710853
-  -OEChem-10062122003D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    6.2837    1.8975   -1.5991 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7017   -0.7450    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4959   -1.0661   -0.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6215   -1.5084   -1.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6589    1.1060    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2746   -1.1483   -1.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7666    1.0518   -0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0508    0.7131   -0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5892   -0.1918   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7387    0.5638    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9390   -0.2719    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3316    0.6881    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4629   -0.9744   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3429    1.1834    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4783    0.3727    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4230   -0.2266    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8622    1.7250   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4027    0.9305   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8841   -1.4524   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0594   -0.1056    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4986    1.8458   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3476    0.1875   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8320    0.2348    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7786   -1.4569    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5008   -0.9377    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4362    0.8081   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8851   -0.8436    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7139    0.2889   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9613   -2.6683    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7613    1.7920    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5237    0.3284    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7670   -1.0407    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5507    2.4474   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4832   -0.5482   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0167   -2.1160   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1677   -1.9730    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5728   -0.8532    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1525    2.6581   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3962   -0.7428   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2083   -1.7157   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0265    1.8315   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0077    1.5393   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6912   -1.4639    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8863   -1.2377    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5752    0.7666   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3981   -2.5714    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6149   -3.5589    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0120   -2.8193    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 39  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 42  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 33  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  2  0  0  0  0
- 24 25  2  0  0  0  0
- 24 27  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11710853
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-8
-16
-13
-5
-15
-6
-7
-14
-11
-4
-12
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.19
-11 -0.15
-13 0.37
-14 0.16
-15 0.16
-16 -0.15
-17 -0.15
-18 0.12
-19 0.26
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.12
-23 0.69
-24 -0.14
-25 -0.15
-26 0.19
-27 -0.15
-28 -0.15
-29 0.14
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.71
-40 0.4
-41 0.37
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 -0.88
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 4 6 13 cation
-5 3 4 9 11 13 rings
-6 12 16 17 18 20 21 rings
-6 22 24 25 26 27 28 rings
-6 5 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B2B18500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.1635
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.892
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15123502615040675178
-10076449 9 15068627094038025185
-10299344 5 18343586239572083234
-10319926 262 16917343744859817755
-11315181 36 18060702806094781369
-11524674 6 15697998552554598357
-11991303 11 16733277836302350194
-12082328 90 17822008701502235805
-12166972 35 18411982473091774944
-12236239 1 18343023311368058401
-13533116 47 18187646886967633104
-14068700 675 18131071541150248432
-14251764 18 18413110563267543946
-14840074 17 18334575750050913223
-14856354 85 17846782923031841733
-150020 25 16153423948017606534
-15021287 119 18412271644507247097
-15119646 104 18410293580260426906
-15183329 4 18260828202878973586
-15198563 99 16805878494510080356
-15326921 28 17485658052843389145
-15348495 7 15625928889795841122
-15352257 5 17203333291019423174
-15419008 47 15936407862144798332
-15419008 91 16200141054984440936
-15510794 2 16081089286119137042
-15716309 27 18409732841655708136
-1577012 14 18412550894648297680
-15849732 13 16008752424396317926
-17093844 174 15697997419068288185
-2026 5 18121501251279497986
-21315759 40 18342178847767253872
-21792961 116 16226044470454959121
-23035841 295 18131070441400437711
-23081809 10 18411422804313447856
-23516275 137 17844273764304640158
-23522609 53 18196681594924545816
-23559900 14 17822577234259741656
-23569943 247 18262511481660694978
-23576562 1 16588871338343939399
-397830 11 15625926695136150746
-4325135 7 18342459240317149998
-44389302 135 18128531580119535330
-44880568 143 15068341198564171414
-5219985 9 18412826888820016401
-5364581 5 15768625733235534010
-54039377 194 18339644564272122503
-58260988 114 18043546095828551451
-59682541 35 14045739357221438791
-5969126 39 18113894940520717789
-6691757 9 17417819431640279307
-9831232 110 17845102758033612710
-9953998 17 14261350285073118055
-9962374 69 18186793683251410066
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-553.78
-25.97
-1.81
-1.54
-21.34
-0.32
--0.09
-10.03
-1.13
-1.66
-0.07
--2.11
-0.19
--4.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1228.29
-
-> <PUBCHEM_SHAPE_VOLUME>
-298.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL403402.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL403402.sdf
deleted file mode 100644
index 6bffcab7a7b8219dafb9c0aa639c7d7fb0f8f128..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL403402.sdf
+++ /dev/null
@@ -1,297 +0,0 @@
-11690518
-  -OEChem-10062122003D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -5.0737    3.2896    0.4045 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6242   -2.4481   -0.0083 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8826   -2.7248   -1.2708 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7030   -2.9356    0.8860 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8408   -0.5284   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4203   -0.7435    2.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4514   -0.9690    1.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5561   -0.7918   -1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7010    1.5145   -0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0032    1.4766    0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1634   -0.1039    2.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6927    0.0102   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5619   -0.3288    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3178    0.3936   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9328   -0.7159    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2599   -0.3561    1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3056   -0.5739   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9726    1.7397   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3510   -0.0739   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6353    1.1417   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9696   -0.2014   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6367    2.1122   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7110   -0.4595   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3499    1.0474    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9627   -0.7276    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6355   -0.3025   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8532    0.6911   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3541    1.9840    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9855    0.2029    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6812    1.5587    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2876   -2.1776   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5488   -1.6259   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7401    2.5103   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8211    0.1582   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2546   -1.0110   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3906    3.1624   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5782   -0.8742    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1811   -0.5109   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8656    2.5107   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8971   -1.0773   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8623    2.4791    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2769    0.1858    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1687   -0.1923    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0252   -0.1087    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4773    2.2837    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 37  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 15  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 20  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 24  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  2  0  0  0  0
- 25 26  2  0  0  0  0
- 25 29  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 40  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 44  1  0  0  0  0
- 30 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11690518
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-10
-16
-21
-13
-19
-7
-8
-20
-11
-12
-15
-6
-9
-14
-17
-2
-3
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 -0.55
-11 -0.88
-15 0.54
-16 -0.07
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.34
-20 0.12
-21 -0.15
-22 -0.15
-23 0.16
-24 0.12
-25 -0.14
-26 -0.15
-27 0.69
-28 0.19
-29 -0.15
-3 -0.34
-30 -0.15
-31 1.16
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.27
-38 0.15
-39 0.37
-4 -0.34
-40 0.15
-41 0.37
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-5 -0.57
-6 0.3
-7 -0.71
-8 -0.57
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 11 cation
-1 11 donor
-1 5 acceptor
-1 6 donor
-1 8 acceptor
-1 9 donor
-3 7 8 15 cation
-5 6 7 13 15 16 rings
-6 14 17 18 20 21 22 rings
-6 24 25 26 28 29 30 rings
-6 8 12 13 15 19 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-47
-
-> <PUBCHEM_CONFORMER_ID>
-00B2621600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-90.1175
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.137
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17917704725705707016
-10299344 5 17821452343659131332
-10319926 262 18272366477837538465
-11135926 11 18408881807715380775
-11646440 116 17203611492909125104
-11719270 70 18343585110048815702
-11761917 87 15625682509371304326
-11963148 33 18409444757104936222
-11991303 11 14996296850126035883
-12166972 35 18040438818978697701
-13533116 47 16950564342796904216
-13782708 43 18335982047098115613
-14068700 675 18334018280460691133
-14251764 18 17967817141468746956
-14344974 204 17987511692688968823
-15119646 104 17676768674139290682
-15183329 4 17458061577404697275
-15419008 47 17632572713070837544
-15419008 91 18130490964535233448
-1577012 14 17967819335954409828
-15840311 113 11743543377492706626
-20028762 73 18412265047247595990
-20157964 124 14979952554799112076
-21130935 74 18342175523420719370
-21136928 126 14316854348966473256
-21315759 40 17894353271642214397
-22956985 138 17758111502620855594
-23081809 10 17821453447513426788
-23516275 137 17533232863876569243
-23522609 53 17824008678240639156
-23559900 14 18268424810947787369
-23569914 152 13772089505754979483
-25025965 108 18201428242989246303
-2747138 104 17846781793445179224
-3004659 81 18335709342677005084
-3383291 50 18271524290586010887
-397638 26 17632860828319804959
-397830 11 17489296550960408210
-4073 2 18260839236554621779
-44389302 135 18189323573750469914
-5104073 3 18342461490943960041
-59682541 52 14851596670841422890
-9831232 110 18130235852779176214
-9953998 17 17918277541873961193
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.12
-26.05
-2.37
-1.47
-6.57
-0.29
-0.37
-10.95
-1.78
-6.57
-0.02
--4.1
-0.44
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1279.616
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL404366.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL404366.sdf
deleted file mode 100644
index 6140b54d75519f201889dcfe1242d4f8ecf7e00b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL404366.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-11710909
-  -OEChem-10062122003D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    9.2704    0.2554    1.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.8142   -0.0066   -1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3564    1.2912   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4746    2.2561    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5252   -2.2623   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1157    2.1787    0.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9442   -0.4497    0.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2206   -0.1640    0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4428    0.2235    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5910   -0.8834   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8001    0.0500   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1763   -0.7718    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3119    1.6026    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2018   -2.0917   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3457   -1.1866   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2999   -0.5045   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6672   -0.9307    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7508    1.6353   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5729   -0.5567    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0711   -0.3974   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2962   -0.8234    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9813   -0.1869   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5006    0.0638    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6135    0.0466    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6131    0.3006   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8747    0.2726    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8742    0.5266   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0050    0.5125   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6198   -3.0071   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3970   -1.3516   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6750   -0.3769   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3302   -1.1385    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3082    1.1834    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8646    2.7224   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0996    1.2487   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6768   -0.1893   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0810   -0.9497    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2341    1.6829    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0461    3.1736    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2336   -0.5782    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2053   -0.3310    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5080   -0.1405    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7909    0.3284   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9772    0.7136   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9814    0.6901   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  4  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11710909
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-7
-18
-11
-14
-15
-3
-19
-16
-2
-9
-10
-13
-6
-4
-17
-5
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-11 -0.15
-13 0.37
-14 0.16
-15 0.16
-16 -0.15
-17 -0.15
-18 0.26
-19 0.12
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.69
-23 0.12
-24 -0.15
-25 -0.15
-26 0.18
-27 -0.15
-28 -0.15
-29 0.15
-3 0.31
-30 0.15
-31 0.15
-32 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.71
-40 0.37
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.62
-6 -0.88
-7 -0.55
-8 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-3 4 6 13 cation
-5 3 4 9 11 13 rings
-6 12 16 17 19 20 21 rings
-6 23 24 25 26 27 28 rings
-6 5 9 10 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B2B1BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.1031
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.892
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13190345690611573342
-10076449 9 17918276472506407667
-10087517 78 18259984842689521501
-10299344 5 17967812756560338750
-10391435 84 15913036656371034366
-106641 1 16298395660716548673
-10730089 173 18411700976544612905
-10906281 52 17603882095621026382
-11135926 11 16588015814400786538
-11315181 36 17894914066102392379
-11991303 11 16845287302121136908
-12082328 90 18413387644081735174
-12089408 11 18186518822365611470
-12091667 2 18409450310438977947
-12236239 1 18040995125155203571
-13885169 127 18413669110879668706
-13911987 19 16128655220004230903
-13914758 101 18410294701288589098
-14251764 18 17967250910365922878
-14849402 71 17531819059606678604
-14856354 85 18338801216803717327
-150020 25 17632859715981121856
-15183329 4 18411705383181032576
-15198563 99 16630256805199398248
-15276724 80 17458061578143280316
-15328684 2 18115012001669643936
-15419008 47 17489584563241951824
-15419008 91 17703492368793239688
-15461852 350 18412268367399350790
-15510794 2 17704072893995299006
-1577012 14 18113334202137284635
-15849732 13 17561082527478251476
-16989713 51 17702376441821947415
-21150785 3 13326851137431992240
-21756936 100 17967817142006863075
-21792961 116 17346322578597656846
-22224240 67 15719114652038931513
-23081809 10 18113614595325705082
-23198884 109 18334016102964233186
-23559900 14 18131344220486766233
-23576562 1 18119538888862276940
-249057 3 18273494598326719589
-2838139 119 17530966894902424356
-3178227 256 14707213210349603492
-394071 54 16443067197317826998
-4073 2 18187089455193476562
-4339292 15 17702936072003012455
-437795 51 13118274851148187144
-44280117 145 17417242264754284367
-44555599 121 17894919550881423916
-445580 37 18412832377787596997
-44880568 143 18060427902207641360
-5104073 3 16298957588441574712
-5265222 85 18129380578113236086
-54039377 194 12175324934761916949
-57527295 17 16271643366313608835
-5758199 1 17676488341212391618
-5969126 39 14548742776633331691
-59755656 520 17095524019436254155
-6201320 215 18267295448500901104
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-542.34
-27.14
-1.67
-1.32
-36.81
-0.31
--0.02
-7.73
--1.85
--4.63
-0.03
-2.09
--0.1
--1.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-293.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL404367.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL404367.sdf
deleted file mode 100644
index 90a71030774b691bfad86b6fd35041d8d3a6a1cc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL404367.sdf
+++ /dev/null
@@ -1,309 +0,0 @@
-11588815
-  -OEChem-10062122003D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    2.8233   -0.0046    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3495    1.2913    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4686    2.2554   -0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5170   -2.2614    0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1105    2.1777   -0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9490   -0.4511   -0.8920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2259   -0.1644   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4363    0.2232   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5844   -0.8836    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7929    0.0502    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1701   -0.7723   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3061    1.6017   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1943   -2.0914    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3376   -1.1857    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6636   -0.9331   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2915   -0.5034    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7439    1.6352    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5783   -0.5581   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2931   -0.8264   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0790   -0.3967    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5069    0.0645   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9881   -0.1866    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8807    0.2726   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6182    0.0467   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6227    0.3018    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0141    0.5130    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8852    0.5278    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0880    0.2576   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6120   -3.0066    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3883   -1.3501    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3283   -1.1421   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6646   -0.3742    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0048    1.5275    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9053    2.6671   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3414    0.9595   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0821   -0.9543   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6864   -0.1873    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2289    1.6819   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0412    3.1724   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2364   -0.5810   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2087   -0.3324   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5125   -0.1390   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8020    0.3298    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9919    0.6923    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9905    0.7157    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9655   -0.4490   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2651    1.2557   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9781   -0.0540   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 38  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 26  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11588815
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-7
-18
-11
-15
-13
-2
-17
-19
-4
-10
-9
-14
-5
-16
-3
-8
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.15
-12 0.37
-13 0.16
-14 0.16
-15 -0.15
-16 -0.15
-17 0.26
-18 0.12
-19 -0.15
-2 0.31
-20 -0.15
-21 0.12
-22 0.69
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.62
-40 0.37
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.88
-6 -0.55
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-3 3 5 12 cation
-5 2 3 8 10 12 rings
-6 11 15 16 18 19 20 rings
-6 21 23 24 25 26 27 rings
-6 4 8 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B0D4CF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.8791
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.892
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18343018886960964831
-10299344 5 17458344152583891642
-10319926 262 18337383941439615971
-10411042 1 17976263753915553675
-10554248 39 15410897397058413428
-106641 1 16225774012465027369
-11315181 36 17676206901186295107
-12089408 11 17894630371033576722
-12104220 1 16515687749529761317
-12236239 1 17385725803099368867
-125118 31 18342739646185244128
-12838862 33 16558740201553117698
-13403585 85 18410855464971729293
-13668630 136 10953455215843957394
-13911987 19 16774075142705122847
-14028597 1 17313096402854320560
-14251764 18 17313384543788442442
-14849402 71 17459197425094569316
-14856354 85 18187085100249358823
-14933364 13 18411700989429345764
-15183329 4 16805600391631088058
-15328684 2 17677036950808816408
-15419008 47 18131910460275295960
-15716309 27 16298100982445802334
-1577012 14 17748824116440710218
-15849732 13 18060138760681970076
-15927050 60 18202559601324788334
-16989713 51 17844806082804157807
-17780758 139 17603587448185237027
-18335252 114 16056878036065482672
-21033648 29 17916851504323571250
-21130935 74 18114176424483028018
-21150785 3 12895069622131344980
-21792961 116 17775291526327693382
-23522609 53 17096107821830353484
-23559900 14 18267883687659312871
-23576562 1 17202745121055286893
-249057 3 16702302382688074070
-2838139 119 15267063661756100714
-3663271 9 17967808341180952258
-4073 2 18040723562647125154
-4093350 32 18339920425505142042
-4339292 15 17916861452407715727
-437795 83 16343428302262431409
-44280117 145 17845366812448728087
-504843 32 16415190234540001830
-5758199 1 17458063772734216506
-58083652 198 16226045643133746109
-58260988 114 15141542367201360795
-59521660 218 16773527560192270870
-6081469 158 17704079469975324876
-636775 72 18201158755218454761
-6441014 3 16086466086821445955
-6669772 16 16916797257432179718
-6691757 9 18114187450075260547
-9953998 17 18260548922778049169
-9962374 69 14563100298617145822
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-540.47
-26.81
-1.67
-1.3
-35.58
-0.31
-0.02
-7.76
-2.45
--4.61
--0.03
-1.91
--0.11
-1.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1196.867
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL405405.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL405405.sdf
deleted file mode 100644
index 7e9f5e0c0e7f9dfd3fa7e4b07a26475a4fd1178f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL405405.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-13009354
-  -OEChem-10062122003D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-    4.0113    0.9551    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3032   -0.7020   -2.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1371   -0.4691   -0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6446    1.5474    2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4294    2.4820    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1719   -2.0979    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8453    5.4449   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8377   -6.9157    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7253    2.1993    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2058    1.2229   -2.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7474    0.6894    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3015   -2.0559    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1815    0.2554    0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5331    0.4687    0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0813    0.0909   -0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4938    0.1953    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4881   -0.1334   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9076   -0.6870   -1.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.6655    1.0361    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8707    0.1784   -0.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.3310    0.4054    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4930    2.0526    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2695   -1.1861    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0838    2.2989    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9820    0.5985    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0956   -1.6119    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2050   -0.7756    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7848   -3.0489    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2055    1.3775    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6290   -3.2668    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2656    1.2782    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4213    3.1011   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6367   -1.0086    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3352    3.6511    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9555    4.4160   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5988    4.6889    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6100   -4.1966    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1772   -4.5580    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0202    1.2363   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0530   -5.4795    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3194   -5.6554    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5129    1.5095   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7403    0.4682   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1323   -0.7767    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4505    0.8156   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7929   -0.8026   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9255   -1.7245   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0243    1.1351   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2953   -0.5395    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2619   -1.9862   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2417    2.3610    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2267    1.0030    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4835    2.9475   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3867    3.9043    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2201   -1.0243   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0084   -1.3220   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2422    5.7160    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6869   -4.0998    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2503   -4.7000    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6924    0.9870    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5493    2.2242   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7162   -6.3389    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7372    1.8780    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0885    0.5772   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9013    2.1343   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6723    0.2962   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2538   -0.5001   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3598    6.2870   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1110   -7.5585    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6822    2.3538    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0223    0.6981   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 63  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 33  2  0  0  0  0
-  7 35  1  0  0  0  0
-  7 68  1  0  0  0  0
-  8 41  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 50  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 60  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 29  1  0  0  0  0
- 21 49  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 32  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 34  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 31  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 37  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 38  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 53  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 54  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  1  0  0  0  0
- 39 43  1  0  0  0  0
- 39 61  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 62  1  0  0  0  0
- 42 64  1  0  0  0  0
- 42 65  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13009354
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-7
-5
-3
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 -0.05
-18 0.28
-19 -0.01
-2 -0.68
-20 0.28
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 -0.15
-31 0.54
-32 -0.15
-33 0.54
-34 -0.15
-35 0.08
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 0.08
-42 0.28
-43 0.28
-5 -0.57
-50 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-60 0.36
-62 0.15
-63 0.4
-68 0.45
-69 0.45
-7 -0.53
-70 0.4
-71 0.4
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-26
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 11 16 19 22 24 rings
-5 12 23 26 28 30 rings
-5 13 25 27 31 33 rings
-6 1 15 17 18 20 21 rings
-6 16 19 23 25 26 27 rings
-6 22 24 32 34 35 36 rings
-6 28 30 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-128
-
-> <PUBCHEM_CONFORMER_ID>
-00C681CA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-156.8512
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-132.447
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 17977666742845654688
-10190108 129 17836404512006847656
-102385 1 17833554874368048844
-10675989 125 18265615373005374731
-10864689 126 18410863122729911982
-10930396 42 18269249354400070680
-10940486 97 18117003397447081172
-1100329 8 18338519767253321200
-11135926 11 18337105671257678575
-11578080 2 17029618331001055732
-12058002 1 17414476945338551472
-12202916 173 18130511851683406734
-12440605 4 17836383548751601841
-12608794 3 18119781803016461764
-13140716 1 17977108186211312690
-13911987 19 18262817188836796037
-140371 6 18128838463536478976
-14415360 78 18336819896533752717
-15131766 46 15865784109100894238
-15320294 125 17968640650488864418
-15320467 1 18266746955707837930
-15439362 3 18267869560752856956
-15484559 13 18341050714182771991
-16728300 4 17389634442566509602
-20775438 99 18200869711996938372
-21033648 29 18129926988310858776
-21859007 373 18042102350086080717
-22311459 1 18410296866010635241
-23559900 14 18341612676024572697
-24771293 8 18201427112874354896
-283562 15 18198351654307735800
-3178227 256 18337409187779887761
-335352 9 18410296921581440061
-3383291 50 18339361971754426931
-340366 18 18188494695462056548
-3882209 13 17324613628146440883
-4394409 98 18333169461835991988
-563151 97 18268433443093392233
-6700243 42 16260402834455615687
-9961470 85 18126557058023255704
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-14.73
-7.83
-1.42
-8.45
-9.72
--0.81
--10.44
--2.79
--1.29
-1.18
--0.97
--0.35
-1.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1819.84
-
-> <PUBCHEM_SHAPE_VOLUME>
-422.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL406375.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL406375.sdf
deleted file mode 100644
index 653d1fd9aecf8f18f7d6f7801bf5ad46db6c1af9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL406375.sdf
+++ /dev/null
@@ -1,233 +0,0 @@
-3385203
-  -OEChem-10062122003D
-
- 28 31  0     0  0  0  0  0  0999 V2000
-   -0.7460    1.0490    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4551   -2.3052   -0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9086   -2.1936   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1691   -1.1366   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2094   -0.1892   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4310   -0.5211   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0337   -0.8539   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1018    0.8312    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2963   -0.1793   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7762   -0.9117   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0649    1.8374    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7550    0.0858    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4042    1.4338    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4158    1.1219   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4125   -0.8203    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6454    1.7787   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6420   -0.1632    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7584    1.1363    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8639   -3.2279   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0612   -1.9553   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7907    2.8823    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8052   -0.1944    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1874    2.1846    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5766    1.6483   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3495   -1.8304    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7375    2.7889   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5088   -0.6626    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7159    1.6475    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3385203
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.31
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.27
-2 0.21
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.71
-4 -0.05
-5 0.18
-6 -0.01
-7 0.22
-8 0.14
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-5 1 4 5 6 8 rings
-5 2 3 4 5 7 rings
-6 6 8 10 11 12 13 rings
-6 9 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0033A77300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.9201
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.89
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17475232882414262374
-11132069 177 18410857637945703677
-12107183 9 17686612451007425072
-12173636 292 18268705176951971598
-12236239 1 18187080676738369040
-12251169 10 18260545632574520670
-12390115 104 18130243566192428897
-12403814 3 18040711468240167677
-12592029 89 18335422335581807866
-12788726 201 17683802481972260618
-13214271 11 18409729573734131063
-13380535 76 18410294704987853515
-13583140 156 17095234835177544683
-14252887 29 12396299227775700208
-14787075 74 18341330089183549467
-15042514 8 18194686092872938415
-15188451 53 15358270402259721321
-15196674 1 18410856555350110020
-15536298 74 18271529684694987390
-1813 80 17023464124219060046
-18186145 218 18058464135336450998
-18222031 100 12035452765370764697
-19784866 9 18339078194347658658
-200 152 18272080604956397181
-204376 136 18411421708743313867
-20510252 161 18272938214908860745
-20645477 70 16486707891781712902
-20715895 44 17975687299698684829
-21267235 1 18409175410830259530
-21524375 3 18410855460244459694
-21652331 79 18407759243974740460
-23184049 59 18186238433387950956
-23366157 5 18117284644426930398
-23402539 116 18272362096527466708
-23559900 14 18198623224789103390
-245318 6 17099761679321883884
-2916195 48 17845924225915069712
-335352 9 18410575042394115750
-34934 24 18339637846578482095
-351380 180 18334293167046402128
-3545911 37 18411703188347106300
-4214541 1 18409166610283949496
-4340502 62 17313390011419142891
-4409770 3 16026479481077720126
-474 4 17604433028287602220
-474229 33 18411419548791709711
-5104073 3 18408604751246720194
-58051976 378 18342174428050707933
-6333272 397 18409732858867076282
-633830 44 18342740676154066366
-69090 78 18410853287048952286
-7364860 26 18126850395646428686
-9709674 26 18411426102395046726
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-354.6
-9.88
-2
-0.67
-1.19
-0.24
--0.01
--3.8
--0.86
--0.1
-0.14
-0.2
--0.03
--0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-816.797
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL406845.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL406845.sdf
deleted file mode 100644
index c9ffdb9f3e44f687f63dc71a1f91d6b9180795db..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL406845.sdf
+++ /dev/null
@@ -1,256 +0,0 @@
-4878
-  -OEChem-10062122003D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-   -6.1234   -0.6558   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.7818   -0.8193    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5569   -1.3228    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9984    1.2649   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4607    3.1585   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9115    2.8938    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9254   -1.7727    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7914   -1.5476    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7841   -1.5581   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5020   -3.2625    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8860    0.5132   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5772    0.9626   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1931   -0.2152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6302   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3814    2.3396   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3204   -0.3757   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3208   -0.3734    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6846    2.5785   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7115   -0.4788   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7118   -0.4766    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4072   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6009   -2.2846    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2623   -0.5600    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1890   -1.6392    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2506   -0.5686   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5961   -2.2927   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1771   -1.6610   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741   -3.9266    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9052   -3.5027    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9007   -3.5097   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7924   -0.3366   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7929   -0.3324    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5264    3.2627   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7343    2.3092    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0090    3.9003    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2402   -0.5185   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2407   -0.5145    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 11  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 34  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 14  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4878
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.18
-11 0.11
-13 0.23
-14 0.05
-15 0.41
-16 -0.15
-17 -0.15
-18 0.47
-19 -0.15
-2 0.31
-20 -0.15
-21 0.18
-3 -0.71
-31 0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.15
-4 -0.57
-5 -0.62
-6 -0.9
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 6 cation
-1 6 donor
-3 2 4 11 cation
-3 4 5 18 cation
-4 7 8 9 10 hydrophobe
-5 2 3 11 12 13 rings
-6 14 16 17 19 20 21 rings
-6 4 5 11 12 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0000130E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.8028
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.956
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266741286113474370
-10693767 8 18130797771697983222
-10967382 1 18338517542455038788
-10989021 7 18413110532712383345
-11471102 20 18410013281566301845
-116883 192 18267862796115263284
-12107183 9 18126294039253206065
-12236239 1 17703513276656638179
-12363563 72 18264210223025527226
-12553582 1 18339646633512507150
-12644460 14 18409452526304122434
-12707595 3 18261392217583507090
-12730499 353 18191031303447312531
-13009979 54 17703242732023829075
-13134695 92 18409725175218297085
-13140716 1 17978504562110823880
-13533116 47 18342178908181859875
-14178342 30 17840288236273646450
-14790565 3 18121231028146412164
-15042514 8 17618222806406259514
-15442244 35 18341055107997164217
-16945 1 18338797918030982404
-17357779 13 18336537218670455468
-17818456 19 17487350252640265737
-1813 80 18129676187916651030
-18186145 218 17676480640858080599
-18222031 100 18272373031509408054
-19049666 15 18040424482714868949
-19784866 34 18052255395006961256
-20369508 70 18334573538121760539
-20645477 70 18408881862811282095
-20832881 197 18187927210487108539
-21041028 32 18411698747177238673
-21296965 67 18339359656455330258
-21344244 78 18130496496826728609
-221357 26 18334850594442027405
-22182313 1 18339345376206393204
-2255824 54 18341053003415618918
-23175994 123 18335141938826335431
-23419403 2 17753012139219864628
-23559900 14 18409729603651326259
-23598291 2 18060133284419358895
-25 1 18192428790889168277
-2748010 2 18267572525625766124
-3091708 16 9141979039731807432
-312423 11 18272386269120451089
-3286 77 18260547823134604791
-3421961 26 18410572881408387139
-42630746 31 18341330084666925522
-474 4 18124878112388704633
-5104073 3 18410296939156526595
-54173680 148 17762056541175309506
-6049 1 17894345584072637301
-7364860 26 18411983602366707028
-77492 1 17703795863950698759
-81228 2 17905042560884864208
-8272917 22 18339927112098373159
-8863177 126 17969518154998829371
-9709674 26 18117281561199425547
-9841814 1 18335135380384875082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-409.13
-9.03
-3.13
-1.05
-10.86
-1.71
-0
--4.66
-0
--4.13
-0
-0.27
--0.37
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-887.686
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL407391.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL407391.sdf
deleted file mode 100644
index 92ba3833d0fea9a55d033b1736df547bc2bd62ea..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL407391.sdf
+++ /dev/null
@@ -1,173 +0,0 @@
-3134
-  -OEChem-10062122003D
-
- 21 22  0     0  0  0  0  0  0999 V2000
-    2.0998   -0.3181   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6436   -1.7049    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7760    1.6771   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5904   -0.6202    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6625    1.6197   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3276   -0.3800    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8542    0.3308   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5527    0.2728    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4483   -1.2905   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0685   -0.0188    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0100   -1.7988    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4600    2.2307   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0064   -2.4778    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5192   -1.2494   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9115   -1.1014   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2123   -2.3035   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5010    0.9747    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8858   -0.7479    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5951   -0.0421    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5147   -2.7511    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4863    3.3124   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 11  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3134
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-15
-1 -0.84
-10 0.37
-11 0.04
-12 0.47
-13 0.27
-2 0.03
-20 0.15
-21 0.15
-3 -0.62
-4 -0.57
-5 -0.57
-6 -0.15
-7 0.41
-8 0.48
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-3 1 3 7 cation
-3 2 4 11 cation
-3 3 5 12 cation
-5 2 4 6 8 11 rings
-6 3 5 6 7 8 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00000C3E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.5873
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.69
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10857977 72 18340476850679637992
-12524768 44 18267870664579492127
-12716758 59 18195247706974719614
-15219456 202 18059570240282455666
-16945 1 18336267855612145989
-17990270 104 18123195863681976574
-18380122 1 18201430411492711458
-193761 8 18265617765476147461
-20645464 45 18129370523810411186
-20645477 70 17689714586186313103
-20871998 184 18343577456195339926
-20871998 22 18339934816964143130
-21040471 1 17976540507461630580
-22802520 49 18056768619776939414
-23552423 10 17899419975984123469
-23559900 14 17767127502395254142
-241688 4 18409169934789064521
-2748010 2 18122348973672485063
-369184 2 16200148785477134139
-5084963 1 18201446847810424203
-7364860 26 17981894355947476072
-81228 2 18337112271931517377
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-222.05
-3.75
-2.15
-0.79
-1.76
-0.58
-0
--1.26
-0.4
--0.86
--0.19
-0.53
--0.12
-0.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-477.545
-
-> <PUBCHEM_SHAPE_VOLUME>
-122.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL408982.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL408982.sdf
deleted file mode 100644
index b0cc8ff902ed8ecad66b7b42102ffe9a9bc3e7ab..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL408982.sdf
+++ /dev/null
@@ -1,232 +0,0 @@
-1893668
-  -OEChem-10062122003D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-   -1.2501   -1.5253   -0.1210 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3236    0.4182    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4410   -1.1252    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5295    1.0238    0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6725    0.3019    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4960    2.4559    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4852   -1.0821   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6476    0.1954    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9692    0.8039    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5530   -1.9557   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0520   -0.0688    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4679    3.2186   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8453   -1.4377   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9437    0.5366    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0042   -0.4916    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5056   -0.7473   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3846   -0.5204   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3873    2.7649    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3439    2.7556    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1678    1.8594    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3964   -3.0168   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4714    4.2969   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4269    2.9787   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3414    2.9778   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6490   -2.1557   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2749    1.5549    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0033   -0.1011   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3154   -1.7895   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5784   -0.5405   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3236    0.0380    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3673   -0.9811   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3922   -1.2642    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  2  0  0  0  0
-  9 20  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 21  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 17 31  1  0  0  0  0
- 17 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-1893668
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-7
-3
-6
-4
-5
-1
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.2
-10 -0.15
-11 0.08
-13 -0.15
-14 -0.14
-15 0.49
-16 0.06
-17 0.28
-2 -0.36
-20 0.15
-21 0.15
-25 0.15
-26 0.15
-3 -0.57
-4 -0.57
-5 0.1
-6 0.37
-7 0.1
-8 0.2
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-5 1 4 5 7 8 rings
-6 5 7 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-001CE52400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.6179
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.436
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18411982498401882418
-11132069 177 18201429298758760058
-11471102 20 18412259549525543366
-11680986 33 18051690237529436321
-11806522 49 18272646891893763463
-12032990 46 18410299111835055555
-12236239 1 17561365110667209495
-12403259 226 18340482245675864104
-12500047 106 9655279428851303296
-13140716 1 18268707401940138306
-13862211 1 18413101767069474846
-14252887 29 17988656184959855230
-14576447 43 18129929187408064151
-15196674 1 18341051809282698810
-15848700 24 18341603845645060813
-167882 2 18045503281163269796
-16945 1 18412256208262279762
-17357779 13 18336249190011748045
-18769570 83 16298936564101940117
-187816 3 18040154019606901171
-18785283 64 17827654852456279033
-200 152 18202558480284347831
-20510252 161 18270963423511594152
-20671657 1 18053668250706237889
-21029758 11 18342170085891726881
-21029758 27 18335708273082104181
-21267235 1 18340778103722712367
-21501502 16 18122627154504108304
-2334 1 18051975024126333464
-23402539 116 18342170055478588415
-23402655 69 18271802381090627031
-23557571 272 18339928103988191204
-23558518 356 17972611991212529176
-23559900 14 17981036415319856914
-25610 137 18411140207891096512
-2748010 2 18124030389060371592
-2871803 45 18409727322854834742
-3071541 158 18261672687817289501
-3286 77 17274816986868197584
-34934 24 18411129251524957147
-474229 33 18411418419246868450
-5104073 3 18269274569372239714
-537710 114 18337962276055847772
-57003041 33 18408882927984036862
-68521 5 18335983081963876316
-7364860 26 18196091281675803129
-7495541 125 17823993418658776267
-81228 2 18191036611758280921
-9709674 26 18340213985833709150
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-336.98
-8.61
-2.45
-0.83
-1.83
-2.02
--0.1
--3.39
--0.35
--0.4
--0.37
--0.7
-0.02
-0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-694.691
-
-> <PUBCHEM_SHAPE_VOLUME>
-196.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL408995.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL408995.sdf
deleted file mode 100644
index 2c7fca99c081c3e989f26a979b7695879f41a200..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL408995.sdf
+++ /dev/null
@@ -1,221 +0,0 @@
-14824655
-  -OEChem-10062122003D
-
- 32 34  0     1  0  0  0  0  0999 V2000
-   -1.1095    1.6470    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2128    0.6324   -2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1921   -1.1591   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4064    3.3876    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1329    2.3144   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1250   -2.4645   -0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0829    0.1937    0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9061   -0.3479   -1.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3687   -0.0968    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7988   -0.3251    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0744    1.0909   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1536   -0.8437   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9726   -0.9131    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1396    2.2026    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0423   -1.3062   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2485   -0.1262    2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4536    1.1414   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4376   -1.2891   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1387   -0.0725   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3576   -3.6659   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4311   -1.2081   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6831   -1.3271    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4459   -2.2102   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9367   -0.4975    3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0774    0.9371    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3009   -0.6599    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7261    0.2027   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2240   -0.0791   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5027    3.0528   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6974   -3.7499   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8138   -3.7671    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0629   -4.5017   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 14  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 22  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 19  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14824655
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.43
-10 -0.28
-11 0.09
-12 0.49
-13 -0.14
-14 0.63
-15 -0.15
-16 0.14
-17 0.08
-18 0.08
-19 -0.15
-2 -0.68
-20 0.28
-22 0.15
-23 0.15
-27 0.4
-28 0.15
-29 0.45
-3 -0.57
-4 -0.57
-5 -0.53
-6 -0.36
-7 0.56
-8 0.34
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-5 1 7 9 11 14 rings
-5 7 8 10 12 13 rings
-6 9 11 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-36
-
-> <PUBCHEM_CONFORMER_ID>
-00E234CF00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.2536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.78
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10967382 1 18339080501072247798
-11578080 2 17416093171544411345
-11582403 64 16457068541120235933
-12236239 1 17560250239988274833
-12553582 1 18267037063247073098
-13083527 12 18266156410489033946
-13140716 1 18268155249191750696
-13583140 156 17985292869870558923
-13911987 19 18119256309731454516
-14817 1 14812839203373226185
-15207287 21 17896589781366895304
-15309172 13 18122637312012371888
-16945 1 18265908036318708801
-18186145 218 17458339711265947671
-18927931 339 17761223120358604830
-19591789 44 17688884454727000198
-200 152 18343579667976779759
-20645477 70 18335412500096195615
-21285901 2 17822280315007467999
-21452121 199 18265592334937663450
-21731516 1 18198074585814165126
-22112679 90 17346327002529776145
-23114952 82 18040435477678069188
-2334 1 18410862044508458760
-23419403 2 16675768864385447976
-23526113 38 18113891676212924121
-23559900 14 18265039246592923050
-23598291 2 17916606283171112779
-23728640 28 16969137038961432794
-2748010 2 18409165485319126628
-3084891 72 16609133812618743240
-70251023 43 18265054634965470251
-77492 1 17632026328842335275
-81228 2 17975126548667766144
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.37
-5.47
-3.07
-1.42
-0.81
-0.14
-0.63
-2.67
--0.99
--3.15
--0.23
-1.56
-0.1
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-841.041
-
-> <PUBCHEM_SHAPE_VOLUME>
-203
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL409349.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL409349.sdf
deleted file mode 100644
index 696416bf05e9f85ae837eb37d8355d85f14e9c14..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL409349.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-11749082
-  -OEChem-10062122003D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    6.8677    1.3461    0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3305    0.6071   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3708   -1.0098    0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6621   -0.7170    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9084    1.8671    1.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5655    1.4790    1.8522 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1347   -0.5341   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9358    0.3478    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7245   -0.6563   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2847    0.4399   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7426   -1.2882   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2710   -1.5957    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8057    0.1644   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7664    1.2603    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0071   -0.8926    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9205   -0.2921   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9075   -1.7136    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4421    0.0465   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1099   -1.1677   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9672   -0.2498    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4244    1.2229   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3340   -0.3557    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0473   -0.8157    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1377    0.7630   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5227    0.6636   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4482   -0.2783   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6265    2.3125   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5085   -0.9534    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1528   -1.9828   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9702   -2.2434    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1399    0.9021   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9799   -0.1920   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5716   -2.4494    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2006    0.7181   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5519   -1.7662   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8983   -1.6088    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3351    1.2385   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5266    1.0209   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6208   -1.7155    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6053   -1.4617    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5319    1.9143   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6159    2.7718   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8871    3.1082   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3212   -1.9996    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7256   -0.3936    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3975   -0.9397    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4716    2.1426    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7024    1.0162    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 26  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 47  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 19  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11749082
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-7
-9
-6
-10
-8
-3
-5
-1
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.02
-10 0.14
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.37
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.12
-21 -0.14
-22 -0.14
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.69
-27 0.14
-28 0.14
-29 0.15
-3 -0.55
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.37
-4 -0.55
-40 0.37
-47 0.4
-48 0.4
-5 -0.41
-6 -0.88
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 donor
-3 5 6 14 cation
-5 1 5 8 10 14 rings
-6 20 21 22 23 24 25 rings
-6 7 8 10 11 16 19 rings
-6 9 12 13 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00B346DA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.1831
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.819
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17749391506952556472
-10299344 5 15430037668981721625
-10638233 991 16845572032667285009
-10816530 90 18114471162545556588
-11181472 205 17487627317239321105
-11646440 116 18408890645887741633
-11719270 70 17385441007701956698
-12082328 90 17132116841036387447
-12166972 35 15051727595080000019
-12236239 1 15626508289605757966
-12730499 353 18341614798297371518
-13073987 5 17749387015250318875
-13878862 14 17775271786510704464
-14028597 1 15574703660854827669
-14118638 360 17968094188919913523
-14170010 4 18272654567079618048
-14251764 18 15936412251769957775
-14294032 229 17458341940180440855
-14461889 52 17821733840475000963
-14598715 104 18261377941587196181
-14849402 71 15647349575069509997
-14933364 13 18060422417296150195
-15119646 104 14923939033500144888
-15183329 4 12607409896925668627
-15328684 2 16443332140681364745
-15352257 5 10953464020342999705
-15419008 47 18411134732278279953
-1577012 14 16226048864707390085
-18335252 114 17561359582611952000
-19377110 9 15936404512096472189
-20157964 124 17704075101523884902
-20554085 129 18113333115916929594
-21033648 29 18268420408167751434
-21130935 74 17604143727864797659
-21150785 3 17132109161233864133
-21315759 40 15213023778138134387
-21344244 78 15068607324187628548
-21521721 280 17918276467098610395
-220451 1 14908181928848085695
-221357 26 17917994954152853680
-22224240 67 17531247278952199459
-22956985 138 16662873740807977314
-23081809 10 15791734096587152927
-23424782 7 18271807981886807991
-23522609 53 15502959423440779743
-23576562 1 14404322031709906433
-24771293 8 18189891097268599668
-249057 3 17632860837204866030
-255183 451 15983441555841431366
-34797466 226 17917997169997087166
-3663271 9 14996286911904164001
-397830 11 18198346349912063211
-4073 2 18201439245919420054
-4098825 35 17203336559294050793
-4325135 7 15626229009030339929
-44317340 157 17988922301523574198
-5104073 3 17749948848469844249
-5109719 28 18187937225760369153
-5758199 1 18040438776587686931
-58902169 19 16200428091464179524
-9658208 31 18334579092121512866
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.56
-26.11
-1.7
-1.55
-25.91
-0.43
--0.32
-5.37
--1.28
-2.83
-0.06
--3.64
-0.39
-3.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1206.608
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL410295.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL410295.sdf
deleted file mode 100644
index c6965f55054a970f8f64fde071928047132d8052..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL410295.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-11785878
-  -OEChem-10062122003D
-
- 70 76  0     0  0  0  0  0  0999 V2000
-   -2.6354   -2.9312   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3846   -0.2383   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0653   -1.2142    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7383    1.1003   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9566   -0.9938    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9508    1.2445    0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3595    1.2011   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9860    1.2467   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9170   -0.8396    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9176   -1.0835   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0509   -0.3687    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4401   -0.9496   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5688   -0.2567    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0353    0.1324   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5218   -1.1363    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9342    0.4059   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4877    0.4632   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0269    2.4519   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0858   -0.7124   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6401    1.3472    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2301   -1.6558    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4910   -0.9175    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7440   -1.7061    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4172    2.5039   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3428    0.8732   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7409   -0.3423   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2952    1.7171    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8810   -2.0046   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8234   -1.9533    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2481    3.6163   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7888    0.4988   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2458   -1.5239    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0732    3.7473   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1183   -2.6471   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0607   -2.5959    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9158    4.8463   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3056    4.9132   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2747   -1.7012   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1545   -1.5947    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7081   -2.9427    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4979   -0.7902   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6510   -2.1323   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7886   -1.3381    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7251    0.4059    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7007    0.0558   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8069   -1.6658   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0317   -0.4559    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8331    0.7710    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8953   -1.8758   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.8632   -0.1444   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9893   -1.3695    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3570   -1.6674   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3664    2.0258    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0439   -1.0112   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0007    2.6676    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1663    3.5894   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1285   -2.6020    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8228    2.2440    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1558    3.8057    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6371   -2.9241   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5350   -2.8336    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3379    5.7657   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7992    5.8814   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8865   -2.0886   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2869   -2.1644   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1844   -0.6199   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0495   -0.5089    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1673   -2.0630    2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7313   -1.9378    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6716   -3.4428    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 31  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 31  2  0  0  0  0
-  9 32  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 30  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 52  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 53  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 32  2  0  0  0  0
- 24 33  2  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 38  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 39  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 40  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 40  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
- 38 64  1  0  0  0  0
- 38 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 39 67  1  0  0  0  0
- 39 68  1  0  0  0  0
- 39 69  1  0  0  0  0
- 40 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11785878
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-7
-4
-3
-6
-2
-9
-8
-10
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.57
-10 0.37
-11 0.37
-12 0.27
-13 0.27
-14 0.1
-15 0.27
-16 0.25
-17 0.29
-18 -0.15
-19 -0.15
-2 -0.84
-20 -0.15
-21 0.12
-22 0.09
-23 0.54
-24 0.23
-25 0.1
-26 -0.15
-27 -0.15
-28 -0.14
-29 -0.14
-3 -0.81
-30 -0.15
-31 0.72
-32 0.16
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.14
-39 0.14
-4 0.33
-40 -0.15
-5 -0.24
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.4
-59 0.15
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.62
-70 0.15
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 cation
-1 3 cation
-1 8 donor
-4 7 8 9 31 cation
-5 4 6 16 18 24 rings
-6 14 19 20 25 26 27 rings
-6 18 24 30 33 36 37 rings
-6 2 3 10 11 12 13 rings
-6 21 28 29 34 35 40 rings
-6 4 5 16 17 22 23 rings
-6 7 9 17 22 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B3D69600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-157.3286
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.15
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18266458702660856383
-100830 39 18410855417669820336
-10411042 1 18266179612424359189
-10533779 47 16917078737938467086
-10670039 82 18334852814080133089
-11411753 29 18272363200925691888
-12013929 94 18335986446125977626
-12082328 90 18410011010214365950
-12106331 60 18335693966725389547
-12522641 68 18055064364618519749
-12539745 222 18273218594595116761
-12645989 146 18271525419934893975
-12741549 16 17418097650483290697
-12788726 201 18260820528099223507
-12841400 136 18334574697873706673
-13782708 43 18059852895778989332
-13811026 1 18344144787732587556
-14118638 360 18260543399355739522
-15064986 266 18336552693675233224
-15183329 4 17676483939772940910
-15198563 99 18409441497752039469
-15276724 80 18199466752166152613
-15289351 153 18335973196141495658
-15328684 2 17822840976118120536
-15439362 3 17835238948689143861
-1577012 14 18114740431066280426
-16090146 7 16950573202412629154
-1754911 235 12901542460555111442
-17686467 74 18187927326657473212
-19611394 137 17971201558935501075
-21792965 169 18041573520174758964
-21927370 108 17895202129807069445
-249057 25 17676499345287921476
-335507 130 18272089422856903542
-3383291 50 18335139842466324218
-4353968 344 18343013389698089191
-5028188 123 18334583409312101620
-5080951 261 16558455474642346415
-54728670 133 18335431119945423745
-5969126 39 18412822513028401085
-6698420 124 17697891271799205097
-9831232 110 18200884968675588318
-9896288 288 18337113371986386441
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-777.46
-31.47
-4.7
-1.27
-93.88
-6.62
-0.11
--21.27
-1.3
--13.87
--0.17
--1.33
--0.99
-0.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1738.69
-
-> <PUBCHEM_SHAPE_VOLUME>
-409.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL410643.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL410643.sdf
deleted file mode 100644
index c3d31d61190c090f84ac0e12980a192d6cd6473c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL410643.sdf
+++ /dev/null
@@ -1,338 +0,0 @@
-11526786
-  -OEChem-10062122003D
-
- 81 84  0     1  0  0  0  0  0999 V2000
-    5.8206    3.4252   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5327   -1.6949   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5009   -3.1559   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2729    2.4206    2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0045    1.1570    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4217   -3.6704    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7350   -3.4501   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5882   -1.9560   -2.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4106    0.5475   -0.9261 N   0  0  3  0  0  0  0  0  0  0  0  0
-   -7.6065    0.9638    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8631    2.0006   -0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8477    2.0252    0.8858 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.9315    2.9602    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.3230    0.5539   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7098    3.5314    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6557    1.1298    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1123    4.1066    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7666   -0.0012   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1315   -0.3774   -0.7326 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.5465   -0.9013   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.3091    2.5202   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6655   -2.3311    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.7701   -0.3602    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3602    1.4963    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4357   -0.9805   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8524    0.7180    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9135   -1.2094   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8953   -2.3964    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7752   -2.6875   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2596   -2.3738   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0759   -0.7401   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6096   -3.7352   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6645   -3.8118    3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6764    1.1169   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6586    1.3803   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8072    0.7930   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1649    1.3953   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2455   -0.3514    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5265    1.9429    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3262    1.6068    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5256    2.4716    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0865    0.4643   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8190    0.2172    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9734    3.9949    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4055    3.7407    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5795    4.4454    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0562    4.9777    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9778   -0.3237   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0606    3.5859   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0524    2.3891   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4019    1.9982   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4753   -2.8681   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2697   -1.5456   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4693   -1.4861   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4412    0.0202   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4009    4.0875   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0432   -2.2521    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6176   -1.6405    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7804    1.9386    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9134   -1.4084   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6969   -4.3063   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2068   -4.2663   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1999   -3.6416    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0668   -4.8125    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7329   -3.7033    3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3990   -3.0742    3.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9045    0.7224    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5767    2.2037   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3221    1.8201   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9005    0.8077   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1627    2.1985   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9044   -0.2935   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5444    1.1646   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0341    2.4859   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9085    1.1693   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5513   -1.1101   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1342   -0.3467   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5494   -0.6833    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0313    2.9125    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8437    1.6264    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4211    2.0860    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 56  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 26  1  0  0  0  0
-  5 59  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 29  2  0  0  0  0
-  8 30  2  0  0  0  0
-  9 31  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 49  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 31  2  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 33 65  1  0  0  0  0
- 33 66  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 67  1  0  0  0  0
- 34 68  1  0  0  0  0
- 35 69  1  0  0  0  0
- 35 70  1  0  0  0  0
- 35 71  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 72  1  0  0  0  0
- 36 73  1  0  0  0  0
- 37 74  1  0  0  0  0
- 37 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 38 77  1  0  0  0  0
- 38 78  1  0  0  0  0
- 39 79  1  0  0  0  0
- 39 80  1  0  0  0  0
- 39 81  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11526786
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-3
-7
-6
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.68
-10 -0.81
-12 0.14
-13 0.28
-16 -0.12
-18 -0.28
-19 0.42
-2 -0.43
-20 0.28
-22 0.28
-23 -0.14
-24 0.54
-26 0.09
-27 0.01
-28 0.28
-29 0.71
-3 -0.43
-30 0.66
-31 -0.05
-32 0.06
-33 0.28
-34 0.37
-35 0.37
-37 0.27
-38 0.27
-39 0.27
-4 -0.57
-5 -0.53
-56 0.4
-59 0.45
-6 -0.56
-60 0.15
-7 -0.57
-8 -0.57
-9 -0.84
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 1 donor
-1 10 cation
-1 4 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 cation
-5 11 12 13 15 17 rings
-6 11 12 14 16 18 19 rings
-6 16 18 20 23 24 26 rings
-6 3 20 22 23 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AFE28200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.4593
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.077
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18341612667962210791
-10165383 225 18408320016881013317
-10675989 125 18343014532091682040
-1100329 8 18127709131829064552
-11578080 2 18335705000174373092
-12522641 24 18335701581908062075
-12730499 353 18334011675533316057
-12788726 201 17131843057808560425
-13383665 225 18044388355044756663
-13726171 33 18049437342457860800
-13782708 43 18408602531672235303
-14068700 675 17843399588324731642
-14747281 78 18270699622251616412
-15183329 4 16558753430079269813
-15840311 113 18412830162724410357
-18681886 176 18128528267760213950
-19319366 153 18336255795665979131
-20465049 17 18336831888114175495
-20715895 44 18339919419860081252
-21033648 29 18115585001567000768
-21521721 280 18411985763231259001
-21927370 108 17760635971873642667
-23559900 14 18343863321298708918
-27425 322 17604993787248708640
-376196 1 18196076971118774128
-437795 51 18413111680475986129
-484989 97 18411710880813401195
-5265222 85 17691129653561749308
-552612 73 18338800126092506991
-57527295 17 17844797273456188575
-70251023 43 18199190577099184184
-9981440 41 17981882253605050442
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-745.69
-15.61
-5.22
-2
-38.93
-1.55
-0.74
--10.64
--3.14
--8.08
-2.05
--1.11
-1.13
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1576.984
-
-> <PUBCHEM_SHAPE_VOLUME>
-416.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL410659.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL410659.sdf
deleted file mode 100644
index 19c77f24a57a3c71aea1d4c5c41cce457bc19e50..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL410659.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-11583459
-  -OEChem-10062122003D
-
- 63 69  0     0  0  0  0  0  0999 V2000
-    7.3386   -1.8544   -0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4929    1.6847   -0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5785    0.3129    0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4959    3.7715   -2.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6507    3.5507   -1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8723   -0.4826   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9700   -1.9867    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0302   -0.0834    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4915   -0.9573   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9211   -1.3865    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4174   -1.7780    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6895    0.6401    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7186   -1.6026    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7175   -3.2716   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1787   -2.8155   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1695    2.0447   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6307    1.1837    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3394    2.3614   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6632    3.1417   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7339    1.1489    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8206    3.3666   -2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6672    0.3534    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1256    1.9066    2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9985    0.2945    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4505    1.8667    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3891    1.0664    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7290    1.0077    2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1564   -0.5113    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6317    0.2078    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0304   -1.3677   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7176   -0.8595   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1915   -2.7070    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5621   -1.6869   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0361   -3.5344   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7213   -3.0243   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7757   -3.0289    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8008    0.6035    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6803   -1.3365   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2460   -0.5058   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2134   -1.3108    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9553   -1.9042    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6506   -2.4889    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5257   -0.7836    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1421   -0.6437   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8842   -1.7209    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5484   -3.9661    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2994   -3.7160   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9272   -3.4605   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4901   -2.5714   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3789    2.0653   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4533    3.9244   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3511   -0.2377   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4147    2.5321    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9676    4.3197   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3459    3.1153   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7469    2.4638    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0765    1.5853    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6694    0.1610    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6043    0.1807   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6644   -3.1210    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0957   -1.2900   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1601   -4.5759   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3787   -3.6686   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 12  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 19  2  0  0  0  0
-  4 21  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 54  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 50  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 53  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 56  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 57  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11583459
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-3
-6
-9
-10
-13
-5
-7
-11
-4
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.69
-11 0.27
-12 0.03
-13 0.21
-14 0.21
-16 -0.24
-17 0.17
-18 -0.18
-19 0.58
-2 0.33
-20 0.05
-21 0.02
-22 -0.15
-23 -0.15
-24 0.31
-25 -0.15
-27 -0.15
-28 0.31
-29 -0.15
-3 -0.57
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.62
-5 -0.85
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-8 0.16
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 cation
-1 5 donor
-1 6 acceptor
-3 2 3 12 cation
-3 4 5 19 cation
-4 1 13 14 15 rings
-4 7 8 9 10 rings
-5 2 3 12 16 17 rings
-6 2 4 16 18 19 21 rings
-6 20 22 23 24 25 26 rings
-6 30 31 32 33 34 35 rings
-6 6 24 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00B0BFE300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.4862
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.033
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258705 36 17201373867300855790
-10622 236 18411982481680858451
-10693767 8 18334579066456476350
-11135609 99 18060133275771629110
-11497681 19 18342457033004601074
-11607047 74 18054499477128354592
-11621639 183 15265954138385427131
-11828042 279 17531257201524178468
-12013929 27 18189333653748608079
-12166972 35 18339356461632840193
-12645989 146 18260827099114381973
-13782708 43 15697734687481805853
-14068700 675 18341614802254579648
-14340393 91 17968081011728225837
-14556957 393 16879657898641123612
-14671636 106 18131912663830570226
-15198563 99 17604715435551934820
-15320294 125 18059853978775893719
-15392192 29 18262818284011706906
-15444296 8 18188206490313674997
-15807756 48 18262522623771301935
-16728433 281 13695858187105923015
-16989378 47 18266483007980609310
-16991971 28 18335424565192229430
-16994733 274 11602827912774559278
-19315092 285 18202563994832797040
-19841028 212 18339073891128674787
-20028762 73 18272932713140838886
-21057603 130 18412265026088802802
-21792938 703 18263364844686749730
-21987483 16 16986009466382012583
-23389318 12 18334861624166060662
-23523788 1 16271938111562742213
-23569914 152 17317848445255103855
-25025965 108 17898843557752923722
-255183 451 18334010605838618012
-3504750 166 18269841917356678657
-3986486 107 16370718215249806791
-4015057 19 18042131015335604721
-406291 66 18201716280084660431
-437795 70 17095790067570828885
-474113 269 17917697016825018975
-4760202 70 18340773732564122940
-5028188 123 18201167538731542382
-5104073 3 16988288694167243203
-5718773 13 18131066047902562835
-57527295 17 17023735720074599641
-5758199 1 10375865269351655258
-58902169 19 18335424582635738837
-5937810 71 13045948984177479983
-5969126 39 18041565716050863548
-6679774 75 10787792842686490061
-6691757 9 17701547208491691857
-6697151 62 17967247624157448288
-9555976 147 17488758761263583096
-9896288 288 17345760659911062963
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-690.4
-25.18
-4.62
-2.11
-14.48
-0.4
--0.06
--38.37
--6.3
-1.78
--2.82
--2.55
-1.52
--5.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1552.682
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL411903.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL411903.sdf
deleted file mode 100644
index 907a2bfda6744a6635f5e026aa93d925482e9cff..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL411903.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-15941392
-  -OEChem-10062122003D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    5.7345    3.3041   -0.6855 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5155   -2.1637    0.7143 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6520   -2.4082    1.7967 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7440   -2.8798   -0.3240 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6496   -0.6172    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5613   -1.7910   -1.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8536    0.3830    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4270    1.3159   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3493   -0.9274   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7336    1.4111   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2097    0.9200    1.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1458    1.9846    1.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2193   -1.9144   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2142   -1.9326   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9447   -0.4742   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5332   -0.0037   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0158   -0.8511   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2221    0.1158    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4999   -0.8990   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2597    1.3266   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1043    0.8745   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1772   -0.4586   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9370    1.7671   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8960    0.9703    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0989    1.0685   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6135    0.5765   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7830   -0.5764    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8706   -0.0455    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4378   -0.2361    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0669    2.0423   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7701    0.3928    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4121    1.7020   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1666   -1.9763    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3192   -2.4195   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5789   -2.4527    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0007   -1.1499   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1439   -2.8928   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2620   -2.4235   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6801   -1.9330    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0536    2.0382   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5708   -1.2072    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7321    2.8084   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5522    2.3000   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7296   -1.0365    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5524    2.3840   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9319   -0.1281    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8231    0.1474    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3177    2.3397    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6529    2.6004    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1804    2.4569   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 26  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 38  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 43  1  0  0  0  0
-  9 17  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 45  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 28  2  0  0  0  0
- 12 24  1  0  0  0  0
- 12 48  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 30  2  0  0  0  0
- 27 29  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 44  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 47  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15941392
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-50
-31
-21
-39
-24
-14
-47
-2
-40
-29
-36
-48
-13
-19
-51
-27
-42
-4
-30
-23
-33
-38
-18
-16
-37
-11
-26
-34
-10
-25
-5
-46
-22
-32
-3
-35
-20
-28
-49
-43
-15
-45
-41
-6
-8
-17
-9
-7
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.19
-10 -0.55
-11 -0.62
-12 -0.9
-13 0.06
-14 0.37
-15 0.3
-16 0.09
-17 0.41
-18 0.18
-19 -0.15
-2 -0.34
-20 -0.15
-21 0.12
-22 -0.15
-23 -0.15
-24 0.41
-25 0.12
-26 0.69
-27 -0.14
-28 0.47
-29 -0.15
-3 -0.34
-30 0.19
-31 -0.15
-32 -0.15
-33 1.16
-38 0.4
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.37
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.4
-49 0.4
-5 -0.57
-50 0.15
-6 -0.87
-7 -0.63
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 12 cation
-1 12 donor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-3 6 9 17 cation
-3 9 11 28 cation
-6 16 19 20 21 22 23 rings
-6 25 27 29 30 31 32 rings
-6 9 11 17 18 24 28 rings
-7 6 7 13 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-108
-
-> <PUBCHEM_CONFORMER_ID>
-00F33F1000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.3684
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10299344 5 18413388752103766652
-11135926 11 18340197523635676831
-11315181 36 18342740763192680285
-11524674 6 16486974041745704919
-11719270 70 17561368379090129214
-12089408 11 18343584062593356909
-12144603 126 18341897441726590244
-12522641 24 18343298185354575560
-12655364 131 18269004102650533291
-12664476 115 10952051144376096690
-13533116 47 18335136510599589972
-13617811 41 15285358401998817486
-13885169 127 17917715708132229053
-14118638 360 15502641681707544369
-14251764 18 18341896311796594197
-14444916 359 17095245809114892651
-14849402 71 18268716180901790249
-15119646 104 18411135831747034302
-15131766 46 16412078715887810808
-15183329 4 18261667151234958702
-15198563 99 16660911206671782805
-15247644 1 16298390193502841283
-15276724 80 18334855060449139924
-15328684 2 18130228138205276290
-15419008 47 15719664450718311597
-15461852 350 16487253305779556685
-1577012 14 18343301500409756356
-19301679 30 17845942802123170300
-20105231 36 16660365883274588987
-2026 5 17969492707607965242
-20554085 129 15985102994661638534
-20982279 24 17604728663217873602
-21130935 74 18340485668242696058
-21267235 1 18259985946970395684
-21772524 286 17916034451458836329
-23081809 10 18343020033875391164
-23522609 53 18268735924418069932
-23569943 247 18115297874197110147
-23576562 1 11098444540980453867
-249057 3 15213305261219216599
-2835820 82 18189049807775876754
-4073 2 18042407018444501290
-439807 62 18410572895021217752
-44389302 135 18201431438724248366
-44802255 64 13542188235418268033
-6691757 9 17489594494150506991
-9831232 110 18128824049737166726
-99344 41 18202283597661002551
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-609.29
-31.9
-2.54
-1.1
-3.93
-0.38
--0.18
-5.98
--7.44
-4.17
-0.08
--1.29
-0.16
--4.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1339.547
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL412142.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL412142.sdf
deleted file mode 100644
index ea7daf0f2c8d3a610bdd428fc1eb203c3ddcd1a3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL412142.sdf
+++ /dev/null
@@ -1,654 +0,0 @@
-9956119
-  -OEChem-10062122003D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -2.6400    0.8827   -2.5791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7830    4.6643   -0.4086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3422   -0.3834    0.8569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3875   -2.8613   -0.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8612    0.3341    0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0080    0.2173   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3498   -2.0059    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0460   -0.9288    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9302   -0.6400   -1.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7023   -0.3574   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6213   -1.3039    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1561   -0.0074    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8369    0.9569    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0068   -1.6646    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0342    1.1270    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3450    0.9741    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0237   -0.7008    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6625   -2.2729    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7535   -2.8900   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3162    1.6061   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6021    1.7416    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1369   -1.6869    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3839    0.0970   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5186   -4.0335   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1664    2.6998   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4523    2.8354    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7343    3.3145   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1819    0.7433    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5649    0.6318    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1317   -0.1150   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2783   -0.7257   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5470   -0.2484   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5949    1.4181   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3673    1.5597    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6765    2.0192    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5797    0.5508    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9726   -1.1620    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9035   -3.3296    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7778   -3.5924   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4526   -0.2620   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3935    1.3826    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1420   -1.3253    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2855   -4.2089   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2837   -4.9442   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5959   -3.8569   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3883    3.0755   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8878    3.3044    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7745    1.3318    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1888    1.1311    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6577   -1.3227   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 17  2  0  0  0  0
-  7 18  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 22  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  3  0  0  0  0
- 11 12  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 47  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9956119
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-354
-136
-107
-102
-218
-229
-96
-317
-117
-313
-119
-181
-342
-232
-200
-173
-116
-187
-197
-191
-350
-274
-134
-240
-290
-139
-77
-186
-156
-54
-63
-5
-14
-171
-366
-213
-355
-56
-53
-357
-270
-22
-33
-98
-302
-145
-372
-306
-291
-190
-174
-106
-41
-9
-123
-193
-263
-220
-110
-60
-210
-85
-258
-289
-18
-293
-324
-161
-30
-12
-8
-164
-192
-126
-177
-199
-65
-172
-322
-262
-168
-326
-227
-203
-68
-238
-120
-148
-209
-221
-361
-292
-104
-256
-345
-167
-3
-66
-144
-51
-358
-369
-178
-247
-124
-241
-182
-368
-321
-208
-165
-196
-194
-281
-352
-356
-254
-316
-27
-87
-100
-82
-198
-330
-20
-364
-158
-112
-154
-214
-31
-371
-175
-69
-127
-81
-353
-285
-17
-228
-282
-140
-4
-159
-7
-300
-230
-11
-307
-38
-252
-6
-43
-67
-320
-97
-34
-2
-314
-125
-264
-122
-73
-91
-297
-75
-332
-234
-201
-133
-176
-35
-204
-184
-337
-231
-10
-266
-312
-253
-113
-375
-160
-295
-109
-267
-29
-93
-163
-146
-195
-265
-21
-277
-32
-207
-250
-339
-101
-185
-118
-319
-180
-72
-327
-233
-121
-13
-162
-37
-86
-370
-304
-114
-142
-349
-150
-346
-259
-243
-59
-245
-226
-343
-135
-40
-255
-212
-305
-360
-288
-99
-329
-131
-26
-130
-268
-222
-42
-80
-280
-49
-318
-115
-89
-128
-303
-216
-362
-236
-166
-50
-373
-137
-105
-58
-19
-61
-311
-363
-249
-211
-348
-84
-70
-90
-239
-275
-344
-23
-315
-149
-138
-16
-374
-94
-74
-179
-45
-71
-284
-225
-169
-202
-347
-244
-44
-286
-129
-88
-153
-323
-141
-55
-224
-365
-24
-261
-219
-83
-273
-206
-272
-336
-76
-271
-92
-15
-296
-340
-359
-248
-205
-47
-235
-103
-62
-351
-132
-294
-36
-46
-308
-279
-237
-152
-223
-301
-111
-338
-79
-189
-170
-298
-260
-331
-334
-299
-287
-310
-157
-283
-278
-151
-257
-78
-108
-276
-217
-25
-251
-28
-215
-242
-147
-341
-95
-333
-325
-367
-269
-57
-64
-143
-188
-335
-52
-155
-246
-328
-39
-183
-48
-309
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.18
-10 -0.56
-11 0.05
-12 0.31
-13 0.37
-14 0.13
-16 0.37
-17 0.72
-18 0.16
-19 -0.33
-2 -0.18
-20 0.18
-21 -0.15
-22 0.08
-23 0.41
-24 0.18
-25 -0.15
-26 -0.15
-27 0.18
-28 -0.15
-29 -0.15
-3 -0.87
-30 0.07
-31 0.16
-32 0.48
-37 0.4
-38 0.15
-39 0.27
-4 0.03
-40 0.4
-41 0.15
-42 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-6 -0.87
-7 -0.62
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 donor
-3 4 8 14 cation
-3 6 9 23 cation
-4 3 5 7 17 cation
-5 4 8 14 19 22 rings
-6 15 20 21 25 26 27 rings
-6 5 7 11 12 17 18 rings
-6 9 23 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0097EB1700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.9385
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.899
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337950069938614987
-10165383 225 18337392626629204329
-10411042 1 18122342639519266275
-10669705 176 18408601431490259052
-10670039 82 18186798088916729202
-11315181 36 14129054824682493923
-11411753 29 17988356074257256568
-12082328 90 18342175562328126100
-12089408 11 18040155107768547280
-12522641 68 18197207058940692333
-12954195 1 18412260645185055827
-13540713 5 17970328357423701643
-13885169 127 18412265039073749594
-14068700 675 18262797510019306197
-14118638 360 18113892754471969738
-14294032 229 17968090863592230172
-14856354 85 15936706916464797072
-15065858 18 18202280287849535602
-15183329 4 17530963601601238466
-15198563 99 18042105675165507493
-15419008 91 18130772466257389032
-15439362 3 17980480058035668485
-1577012 14 17822287951860006272
-21756936 100 17560247916828245657
-21927370 108 18115316699982396683
-23081809 10 17530677694060055776
-23523766 6 17904761434528790775
-23523788 1 17129887121418197495
-23576562 1 18259984907045881572
-249057 25 17749394801587962486
-283562 15 18334284397630837707
-4353968 344 18341326764441415583
-44280117 145 18410576227177276958
-44880568 143 18411141338396689732
-58083652 198 15574997312717256228
-6009941 240 18271808982645706564
-6691757 9 16443351983550689410
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-622.44
-26.75
-4.21
-1.34
-82.82
-1.14
--0.6
--2.98
--5.62
--15.85
--0.65
--0.48
-0.45
-0.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1342.216
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL413779.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL413779.sdf
deleted file mode 100644
index e210cad519933fe51d411e0621a9e649ae6f6b08..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL413779.sdf
+++ /dev/null
@@ -1,293 +0,0 @@
-11430448
-  -OEChem-10062122003D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-    4.9164   -2.5763    0.2705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6238    1.3157   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4208    1.5016    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2924    0.3792   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2119   -3.5777   -1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1291   -0.1572    1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0197   -1.3084   -0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8546   -2.7970   -0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5943   -0.5863    0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1726   -1.6264    0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9730    1.0578    1.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0194    4.0478   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2558    3.3972   -1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6763    3.0917    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9876    2.6214   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7474    2.2115   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6645    0.4543   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3407   -0.9117   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0001    0.8648   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0069   -0.0623   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3663   -1.8285   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6904   -1.4061   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6367    0.1811    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4903   -2.6042   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8528   -1.8854   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5672    1.3387    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8982   -0.3341    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1365   -2.3841    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9917    1.1511    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0405    0.4321    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3362    4.7065   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7943    4.6999   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9226    2.7538   -2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0686    4.2078   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9270    2.4659    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1350    3.6817    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6454    2.5261   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5036    3.1762   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4958    2.8345   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3062    1.5524   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2804    1.9080   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1537   -2.8810   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6928   -0.5494   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4438    2.3450    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8758    1.2097    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1740   -3.7517   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3816   -3.4237   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2534    1.8838    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6994    1.2364    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5099   -0.2322    2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 29  1  0  0  0  0
-  6 50  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 23  2  0  0  0  0
-  9 25  1  0  0  0  0
- 10 27  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 30  3  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 18 21  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 42  1  0  0  0  0
- 23 27  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 29 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11430448
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-23
-4
-24
-20
-22
-12
-7
-14
-29
-8
-26
-19
-3
-30
-13
-17
-5
-18
-6
-9
-16
-10
-27
-15
-21
-28
-25
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.62
-11 -0.56
-15 0.28
-16 0.28
-17 0.08
-18 0.12
-19 -0.15
-2 -0.36
-20 0.08
-21 -0.15
-22 0.18
-23 0.39
-24 0.69
-25 0.43
-26 0.28
-27 0.38
-28 0.16
-29 0.28
-3 -0.36
-30 0.48
-4 -0.36
-41 0.15
-42 0.15
-43 0.37
-46 0.37
-47 0.15
-5 -0.57
-50 0.4
-6 -0.68
-7 -0.55
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 11 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-6 17 18 19 20 21 22 rings
-6 9 10 23 25 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00AE6A3000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.0633
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.867
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10838868 229 18048302359628831370
-10939801 23 18337397153250206516
-1100329 8 18193282012249562455
-11595378 159 18187629290006645216
-12838862 33 18340476808305400017
-13140716 1 18121215656747499372
-14028597 1 17385992967355839512
-14117953 113 18338809901506658149
-14394314 77 18342181072566205249
-14395042 24 18197221554656373523
-14790565 3 17470742464215538700
-15328829 1 17604162514589521868
-15950262 2 15697455333744394345
-16110190 28 18410577322409897765
-1813 80 17312823775615228198
-18336668 15 18187645864080049925
-18608769 82 18410856530772575804
-20642791 178 18264788708555938677
-21033648 29 17988919024226618874
-21421861 104 18187914068293793586
-21796203 349 17757879749715302609
-22113638 7 18339930428108512047
-23845131 108 17760356696220770164
-24771293 8 18270679895741040780
-25019877 29 17417817304481975463
-3680242 22 18336284378968544809
-392239 28 18131353050396844784
-474144 1 17897185699574118989
-5047190 48 18412826911011621830
-5104073 3 18266736879650862248
-552612 73 18201708584188341120
-653340 110 18339362937932222320
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565
-15.03
-4.43
-1.24
-6.81
-1.54
-0.15
--0.64
-10.52
--1.58
--1.73
-0.65
-0.57
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1183.769
-
-> <PUBCHEM_SHAPE_VOLUME>
-315.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL415233.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL415233.sdf
deleted file mode 100644
index c31880f270d8cfe58115d59057be3e725e3c94c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL415233.sdf
+++ /dev/null
@@ -1,384 +0,0 @@
-10484487
-  -OEChem-10062122003D
-
- 86 95  0     1  0  0  0  0  0999 V2000
-    1.7481   -0.4971   -2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1060    0.5908    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9650   -2.1545   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7186    1.4314   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5639    1.2048   -1.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3799   -1.7719   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7305   -0.6174    0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2621    0.1723   -0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8970    0.7480   -1.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8590    0.6825   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.6977   -1.6505   -1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.7532   -0.5495   -0.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.8711   -1.7936   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5887    0.5048   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6753   -0.9086   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8309    1.2114   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9947   -1.4095   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1345    2.5254   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5438    1.5908   -3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0994    0.7068   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2085   -2.9899   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2807    2.5584   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1692   -0.6686   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5989   -2.8144   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4339    1.3358   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5524   -1.0258   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8707    3.7276   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9138    3.8203   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3934   -4.2632   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3361   -3.9690   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6782   -1.8102    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6590    0.4249    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9557    0.5346    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6771    0.3035   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2086    4.9494   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1692    4.9991   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3762   -5.3672   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7254   -5.2235   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6345    0.3409    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9501    0.4832    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8578   -0.2725    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3128    0.8767    2.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1603   -0.6331    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9883    1.7625    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7823   -0.3523    2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2373    0.7970    3.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4137   -0.4666    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2415    1.9291    3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4721    0.1825    3.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4544    0.8145    4.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4113    1.6255   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7677   -2.4829   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3202   -0.4924   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4638   -2.6707   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4179   -2.0273    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9383    2.5500   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8291    1.7795   -3.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3855    1.0510   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4264    1.9991    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8028    1.8435   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9527    3.7339   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9903    3.8802   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4506   -4.3975   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3942   -3.9059   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3292   -1.7034    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7093   -2.1079    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0886   -2.6448    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0774   -0.4448    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3476    1.0100    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7872    1.2262    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0806    1.1382   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1829   -0.6031   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7856    5.8702   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6711    5.9557   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0887   -6.3468   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3162   -6.0898    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1065   -0.6918    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3710    1.3761    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1313   -1.6356    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8246    2.6372    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7437   -0.8307    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9979    1.2169    4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5793   -1.3343    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2731    2.9265    3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1922    0.1213    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6516    0.9442    5.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4 32  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 51  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 52  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 53  1  0  0  0  0
- 13 54  1  0  0  0  0
- 13 55  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 27  2  0  0  0  0
- 19 56  1  0  0  0  0
- 19 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 28  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 59  1  0  0  0  0
- 25 60  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 61  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 62  1  0  0  0  0
- 29 37  1  0  0  0  0
- 29 63  1  0  0  0  0
- 30 38  1  0  0  0  0
- 30 64  1  0  0  0  0
- 31 65  1  0  0  0  0
- 31 66  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 39  1  0  0  0  0
- 33 68  1  0  0  0  0
- 33 69  1  0  0  0  0
- 33 70  1  0  0  0  0
- 34 40  1  0  0  0  0
- 34 71  1  0  0  0  0
- 34 72  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 73  1  0  0  0  0
- 36 74  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 75  1  0  0  0  0
- 38 76  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 42  1  0  0  0  0
- 40 43  2  0  0  0  0
- 40 44  1  0  0  0  0
- 41 45  1  0  0  0  0
- 41 77  1  0  0  0  0
- 42 46  2  0  0  0  0
- 42 78  1  0  0  0  0
- 43 47  1  0  0  0  0
- 43 79  1  0  0  0  0
- 44 48  2  0  0  0  0
- 44 80  1  0  0  0  0
- 45 49  2  0  0  0  0
- 45 81  1  0  0  0  0
- 46 49  1  0  0  0  0
- 46 82  1  0  0  0  0
- 47 50  2  0  0  0  0
- 47 83  1  0  0  0  0
- 48 50  1  0  0  0  0
- 48 84  1  0  0  0  0
- 49 85  1  0  0  0  0
- 50 86  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10484487
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-4
-16
-1
-15
-8
-14
-9
-12
-3
-2
-13
-6
-7
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-64
-1 -0.56
-10 0.28
-11 0.54
-12 0.3
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.14
-21 -0.15
-23 0.09
-25 0.44
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.3
-32 0.54
-33 0.28
-34 0.44
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.09
-4 -0.57
-40 -0.14
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-46 -0.15
-47 -0.15
-48 -0.15
-49 -0.15
-5 -0.04
-50 -0.15
-6 -0.04
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-7 -0.66
-73 0.15
-74 0.15
-75 0.15
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.66
-80 0.15
-81 0.15
-82 0.15
-83 0.15
-84 0.15
-85 0.15
-86 0.15
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-5 5 14 16 18 22 rings
-5 6 15 17 21 24 rings
-5 8 20 23 25 26 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 20 23 rings
-6 18 22 27 28 35 36 rings
-6 21 24 29 30 37 38 rings
-6 39 41 42 45 46 49 rings
-6 40 43 44 47 48 50 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-50
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009FFB0700000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-239.6079
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18195229045869735830
-10439779 11 18125162890263831421
-12608794 3 18411418457806745709
-14705955 166 17989198227160537056
-14856354 85 18265031687957176974
-14931854 50 10375872978401297954
-15131766 46 15554147243306957632
-15320294 125 17968084331384679902
-15950262 2 16128659647836009841
-16114785 44 18124000522095393644
-16994733 274 16128370458987609715
-19246450 95 18409164377729455721
-21033648 29 17632300102826997270
-21133410 171 16975582917637781270
-22122407 14 16343418535337455754
-24771293 8 18273496767327285613
-3882209 13 17693064758991826422
-57527358 35 15357700799174975719
-6058803 2 17683246133293474014
-6201320 82 14189313564054250619
-6691757 9 18339631326048617391
-9896288 288 18191289504207638860
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-985.58
-21.08
-5.59
-3.59
-8.61
-2.33
--4.18
--4.27
--33.31
--3.64
-3.66
-0.08
--1.71
--0.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2259.048
-
-> <PUBCHEM_SHAPE_VOLUME>
-506.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL41783.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL41783.sdf
deleted file mode 100644
index 6c99263aa737b9874ee48dc1eb65321b393a83c7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL41783.sdf
+++ /dev/null
@@ -1,463 +0,0 @@
-6539560
-  -OEChem-10062122013D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -3.8172   -0.3104   -1.9352 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6122   -2.3528   -1.8397 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9663    2.2040   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6402   -2.5269    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0493    0.8550   -0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0727    3.6104    0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2891    3.0895    0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2210    2.8828    0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9937    1.8063    0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6075   -0.1224   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3254   -1.4501   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1628   -0.1810   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4035    1.1145   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3080    1.4536    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0379    1.7888   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9150    2.6749    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6316   -2.2750    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2735   -3.8154   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1161    0.3204    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4593    0.5747    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4144   -0.5076    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0670   -0.9157   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6859   -1.1513    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9873   -1.9631   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6061   -2.1986    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2569   -2.6044    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1410    0.6533   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6551    0.2066    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3716   -1.3604   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3359   -1.6562   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1384   -0.3678   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6274   -1.0031   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7273   -0.1082   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7249   -0.6766   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2314   -3.1453    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9680   -1.4487    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6343   -2.0755    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7260   -4.6307    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3155   -3.8483    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2530   -4.0238   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0078    4.6129    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1877   -0.8476    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8161   -2.6982    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9734   -3.4198    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 16  2  0  0  0  0
-  9 20  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  2  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6539560
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-190
-132
-156
-139
-194
-64
-160
-163
-69
-184
-128
-140
-119
-66
-183
-173
-72
-89
-169
-158
-152
-167
-55
-146
-192
-57
-8
-70
-135
-99
-157
-203
-40
-53
-129
-2
-45
-185
-176
-100
-65
-196
-59
-151
-154
-189
-134
-145
-35
-200
-56
-141
-107
-179
-137
-42
-153
-201
-113
-122
-94
-43
-171
-36
-144
-186
-174
-88
-37
-117
-142
-103
-123
-78
-149
-133
-198
-168
-175
-108
-98
-136
-162
-181
-76
-150
-109
-60
-155
-164
-130
-104
-1
-195
-67
-31
-170
-131
-182
-102
-178
-95
-125
-47
-3
-138
-205
-81
-126
-73
-26
-96
-7
-97
-159
-80
-143
-114
-161
-29
-62
-33
-51
-22
-110
-63
-197
-49
-116
-68
-202
-112
-50
-61
-127
-83
-79
-82
-111
-177
-91
-58
-77
-90
-115
-101
-187
-30
-21
-71
-172
-204
-54
-75
-25
-105
-39
-52
-85
-24
-206
-193
-121
-84
-14
-165
-19
-16
-74
-124
-199
-32
-147
-10
-191
-188
-118
-180
-4
-20
-15
-28
-166
-92
-93
-120
-46
-148
-38
-48
-87
-11
-106
-6
-27
-5
-12
-18
-23
-41
-17
-34
-44
-86
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.19
-11 0.27
-12 0.06
-13 0.57
-15 0.35
-16 0.11
-17 0.27
-18 0.27
-19 -0.15
-2 -0.19
-20 0.31
-22 0.19
-23 -0.15
-24 0.19
-25 -0.15
-26 -0.15
-3 -0.57
-33 0.37
-34 0.15
-4 -0.81
-41 0.27
-42 0.15
-43 0.15
-44 0.15
-5 -0.49
-6 0.3
-7 -0.71
-8 -0.26
-9 -0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 9 acceptor
-3 6 8 16 cation
-5 6 7 14 15 16 rings
-6 21 22 23 24 25 26 rings
-6 8 9 14 16 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-0063C92800000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.3427
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.785
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 16985766211839131608
-10622 236 18261955146631583054
-10693767 8 18198329857528115215
-11796584 16 17531516710877334281
-11809386 21 18335701602691886512
-12107183 9 18198926793726340977
-12422481 6 17346324756509950150
-12760667 363 18411141346242163283
-13540713 5 18267328536707669480
-13885169 86 9151175367523540950
-13911852 28 18411983576407005682
-13955234 65 17838902877308829793
-14211702 104 18409733928884008906
-14251764 75 9007061274848767118
-14347332 77 18409449176187420204
-14848178 5 18334572434873925322
-14848178 96 8285932228464986348
-14866123 147 18339088077753514441
-15519825 34 15051439574915950447
-15728490 83 18262813868864616747
-17492 89 18338239267919839240
-1813 80 17913794935667627133
-19301676 85 17760082917630093127
-19319366 153 17978799231406663212
-20691028 202 8358266938104202711
-20843269 155 18411417285449394302
-21033650 10 16081358627428666933
-21315764 119 17385717006969651407
-21585483 132 17771046487653120511
-21703447 108 18410003373826323880
-23559900 14 17897722309099689921
-23569914 152 18122875709057675479
-2838139 119 12829481597365952854
-314194 84 18268718375281002800
-345986 75 17774453770722546424
-34797466 226 16299235781440460709
-44062 13 18262801761393915836
-50009960 94 18115850929537612642
-5104073 3 18202290195105218408
-6034566 193 9079113367133516579
-6058803 2 18192736496060175380
-6201320 77 17388288807880599723
-6431902 208 18409169896356229394
-7970288 3 18339644567475079627
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-484.76
-16.56
-4.5
-1.27
-16.58
-0.46
--0.05
--20.87
--1.22
-1.91
-0.65
--1.38
--0.88
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1045.978
-
-> <PUBCHEM_SHAPE_VOLUME>
-268.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL418479.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL418479.sdf
deleted file mode 100644
index e1b842d51e143d68c5230edea3d7de645add2520..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL418479.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-489125
-  -OEChem-10062122013D
-
- 45 50  0     0  0  0  0  0  0999 V2000
-   -2.0387   -3.7621   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5686   -3.4960   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4377    1.7077    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3413    1.8683    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2874   -4.0187   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6799    0.5878    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2457   -0.7312    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7176    0.6686    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4315   -0.5764    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5293   -1.9247    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6424   -0.2734    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7121    1.1606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8574   -1.8445    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1514    3.1197   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7662    0.0393    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6702    1.4717    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9041   -3.3279    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3915   -3.1953   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8694   -0.9797    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9397    1.8402   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4086    3.5528   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4096    3.5537    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0664   -0.5209   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8114    2.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0878   -0.2921   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1202    1.0962   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1975    0.3025   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0698    1.6854   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0915    3.6776   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0869    2.8248    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8843   -2.0649    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0070    2.9227   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0571    2.7526   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3029    4.3699   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1540    3.9651   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1555    3.9658    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3016    4.3710    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0562    2.7540    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3459   -5.0311   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2062   -1.5971   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7218    3.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0186   -0.8531   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0773    1.6113   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1867   -0.1475   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9609    2.3078   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 20  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-489125
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.09
-12 -0.15
-13 0.09
-14 0.26
-16 -0.15
-17 0.54
-18 0.54
-19 -0.15
-2 -0.57
-20 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.04
-30 0.27
-31 0.15
-32 0.15
-39 0.37
-4 -0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.49
-6 -0.05
-7 -0.01
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-3 14 21 22 hydrophobe
-5 3 6 7 11 12 rings
-5 4 8 9 15 16 rings
-5 5 10 13 17 18 rings
-6 11 12 19 20 25 26 rings
-6 15 16 23 24 27 28 rings
-6 6 7 8 9 10 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-000776A500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.8016
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.439
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18054768841125433640
-10411042 1 17329711436367811630
-10675989 125 17686327682519311381
-10906281 52 18261693509718675945
-10967382 1 18410573989531028835
-1100329 8 18194967572028052201
-11445158 3 17751366303404342669
-11513181 2 18130505211146989455
-11578080 2 12345749056034908116
-12788726 201 18273222980295133632
-12838862 33 18338778092198511781
-13140716 1 18339071718011794786
-138480 1 17762336912103273678
-13911987 19 18335137626452726909
-14223421 5 18120935005882477901
-14787075 74 18201434817818278021
-14790565 3 18410862078789641009
-15042514 8 18337109085482515090
-15196674 1 18410855473034513473
-15927050 60 18412545422443939375
-16728300 4 17462819035975681898
-19591789 44 18410855507520560123
-19930381 70 18337953363914091593
-20028762 73 18272645753458820966
-20510252 161 18342740697998460048
-20600515 1 18268720565540822572
-20642791 35 18123477077008541143
-20739085 24 18120120319870425601
-20775438 99 16043048665947378719
-20905425 154 18125724487011903918
-21033648 29 18271518814254412449
-21267235 1 18410301327864217281
-21421861 104 18045501911305248001
-22113638 7 18263925599605621812
-2334 1 18050568740111842722
-23366157 5 17899142611502462394
-23402539 116 18342733056871546541
-23559900 14 18050558543579718897
-266924 87 18265606581434101973
-283562 15 18341614771947468689
-3178227 256 18265065798434207803
-335352 9 18410575089775932022
-350125 39 18194121815852938406
-352729 6 18410579508954270886
-484989 97 17904196276682883607
-5265222 85 18193007122143700924
-5486654 2 18411141359127442044
-59755656 215 18411141299266626638
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-8.7
-5.04
-0.72
-0.89
-2.66
-0
--3.06
-0
-0.1
-0
--0.05
--0.44
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1280.057
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL421565.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL421565.sdf
deleted file mode 100644
index 79799f29646cca926fdac82abb5f5f4a8bc03ef0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL421565.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-2404
-  -OEChem-10062122013D
-
- 56 61  0     1  0  0  0  0  0999 V2000
-   -1.2291   -2.5600   -2.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9396   -0.6926   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7861   -0.0521    0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1894    4.3508    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9176   -1.8197   -3.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5074    2.3696    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1836    2.3246   -0.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3096    1.1976   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0207    0.1248   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3551    1.7239   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8872    0.8182    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0459   -0.8503   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3160   -1.1144    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2188   -1.6369    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3625    3.3062   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0448   -1.0148   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7543   -1.6570    2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1851   -0.4749   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5375   -2.7473    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2335   -1.8976   -2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8347    0.4473   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0621   -2.7569    3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9704   -3.2962    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8248   -0.9867   -2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6497    0.1564    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7674    1.8181   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0578    1.3784    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0793   -1.0348    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8774    1.4691    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6750    3.7922    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8995   -0.9595    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2912    0.2743    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5993    2.8826   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3784    1.6131   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8377    0.7349   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9605    1.1231   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0284    2.4953    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5376    1.4124    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7165    0.1858    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5738    3.7464   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8565    2.7954    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6039   -1.2422    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3172   -3.1797    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6345    4.8649   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6191    5.0265    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3823   -3.1965    4.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4468   -4.1517    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0794   -2.3197   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2538    2.4421   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7849   -2.0047    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1859    2.4263    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1220    4.3416   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2864    4.0461    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7398    4.0278    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2340   -1.8750    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9285    0.3095    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 44  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 19  2  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 43  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 29  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2404
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-9
-3
-5
-10
-7
-12
-4
-8
-11
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-11 0.26
-12 -0.05
-13 -0.15
-15 0.27
-16 0.06
-17 -0.15
-18 0.06
-19 -0.15
-2 -0.57
-20 0.62
-21 -0.05
-22 -0.15
-23 -0.15
-24 0.62
-26 -0.3
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.05
-30 0.26
-31 -0.15
-32 -0.15
-4 -0.99
-42 0.15
-43 0.15
-44 0.36
-45 0.36
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-6 0.05
-8 0.18
-9 -0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-5 3 9 12 13 14 rings
-5 5 16 18 20 24 rings
-5 6 21 25 26 27 rings
-6 13 14 17 19 22 23 rings
-6 25 27 28 29 31 32 rings
-6 3 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0000096400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.2972
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.239
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 17111545811055533310
-1100329 8 15595226822617689128
-11582403 64 18127669596375666323
-11725454 13 18201145573256096763
-12156800 1 15820159400890207778
-12160290 23 18041576814204015559
-12403259 327 18187362138250039624
-12633257 1 18041266725675001504
-12741549 16 17265032359883377710
-12788726 201 17171556412776084179
-133893 2 17131570348685715502
-13583140 156 18117828031052011000
-14856354 85 17968649523853926200
-15219462 58 17970624310608026750
-16114785 44 17172883364560777684
-17974551 9 18188195581196885112
-1813 80 15068619336514504050
-21756936 100 17617097353836158632
-22149856 69 17317063343046935673
-3493558 16 15692068628521539370
-35225 105 18187945979188171787
-469060 322 17556291010222948327
-508180 173 16767908904686152905
-513532 50 17478882788977803493
-5252454 2 16841666679060934356
-57527573 199 17977665308221134760
-7097593 13 17676765491273358768
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.88
-7.15
-4.28
-3.61
-2.09
-1.1
--3.64
-3.41
-5.26
--3.28
-3.21
-1.92
--2.02
-0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1422.721
-
-> <PUBCHEM_SHAPE_VOLUME>
-330
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL421947.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL421947.sdf
deleted file mode 100644
index e07c15a941a1e9074de138b504d18208cf000307..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL421947.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-44364157
-  -OEChem-10062122013D
-
- 49 56  0     1  0  0  0  0  0999 V2000
-    2.3017   -3.9758   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3007   -3.9764   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    3.0496   -0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4772    1.4588   -0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4775    1.4584   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0006   -4.3568   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1503    2.8726   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1511    2.8725   -0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.7586    3.3694    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7613    3.3700    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7115    0.3247   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7116    0.3245   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3348   -0.9839   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3345   -0.9841   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7697    0.9276   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7699    0.9269   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7206   -0.5010   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7204   -0.5015   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0004    4.3822   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6908   -2.2162   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6902   -2.2163   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0053    1.6073    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0056    1.6064    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1474   -3.5979   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1465   -3.5982   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9581   -1.1938    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9577   -1.1946    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1945    0.8788    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1946    0.8778    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1733   -0.5051    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1732   -0.5061    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0278    3.4068   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0284    3.4061   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1183    4.3937    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1576    2.7493    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1622    2.7509    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1205    4.3947    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8774    4.5048   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8788    4.5048   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    5.1915   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0508    2.6922    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0513    2.6913    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9879   -2.2777    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9873   -2.2785    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0008   -5.3706   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1450    1.4046    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1453    1.4034    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1062   -1.0618    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1060   -1.0631    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 26  2  0  0  0  0
- 18 27  2  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 42  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 47  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364157
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-11 -0.05
-12 -0.05
-13 -0.01
-14 -0.01
-15 -0.15
-16 -0.15
-19 0.27
-2 -0.57
-20 0.09
-21 0.09
-22 -0.15
-23 -0.15
-24 0.54
-25 0.54
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.81
-30 -0.15
-31 -0.15
-4 -0.04
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.04
-6 -0.49
-7 0.53
-8 0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 6 donor
-5 3 7 8 9 10 rings
-5 4 11 13 15 17 rings
-5 5 12 14 16 18 rings
-5 6 20 21 24 25 rings
-6 11 12 13 14 20 21 rings
-6 15 17 22 26 28 30 rings
-6 16 18 23 27 29 31 rings
-7 3 4 5 7 8 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F17D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.5728
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-72.955
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17835278603852695177
-10411042 1 17618223252951989782
-10675989 125 17541650626858462669
-10906281 52 18269294454770216860
-10930396 42 18051376774269691888
-10940486 97 17975133455001760180
-10967382 1 18410856551113470319
-1100329 8 18267867361775924409
-11445158 3 17896607369817155205
-11513181 2 17915457190810521151
-11578080 2 16770693241968860650
-12788726 201 18343311340522976144
-12838862 33 18338778074897232369
-13140716 1 18268709596172456786
-13402501 40 18411136939399891737
-138480 1 17329992391605415566
-13911987 19 18335141998549800348
-14178342 30 17546713215656676184
-14223421 5 17977102362166723484
-14466204 15 18338232781728529538
-14790565 3 18410863161021075352
-15042514 8 18409728500024234906
-15927050 60 17764873889044663644
-16728300 4 17535158096363670522
-19591789 44 18410572902824980295
-19930381 70 18266177240711030747
-20028762 73 18129379479060680887
-20600515 1 18340777034429018892
-20642791 178 18262251013917531069
-20642791 35 17980206283771789335
-20739085 24 18192174649422154089
-20775438 99 16905204251948318559
-20905425 154 18053102822102844086
-21033648 29 18272078440008602737
-21421861 104 17901107421363740923
-22113638 7 18337107972616357228
-23559900 14 17763456618667048112
-283562 15 18340770317210801064
-3178227 256 18337123362322949139
-335352 9 18410855503093704927
-350125 39 18050570638592954082
-3882209 13 16831179662110951606
-392239 28 18341618057633684882
-469060 322 18265344923167534952
-484989 97 18121214548889166759
-5486654 2 18411142437375022044
-59755656 215 18339647733245577438
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.3
-8.2
-5.89
-0.83
-0
-1.89
--0.02
-0.03
--0.18
-0
-0.29
-0
--0.84
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1431.436
-
-> <PUBCHEM_SHAPE_VOLUME>
-303.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL422897.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL422897.sdf
deleted file mode 100644
index c4df9dce02dbfc7b8db3b61ea30ad491a0ca31b9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL422897.sdf
+++ /dev/null
@@ -1,303 +0,0 @@
-5466794
-  -OEChem-10062122013D
-
- 48 51  0     1  0  0  0  0  0999 V2000
-    2.9868   -0.9209    2.5006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8860   -0.9557    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7557    0.0740   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7655    1.5577   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3083    4.8010   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1550    3.8994   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0718   -2.6583   -0.2252 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9459   -0.6358   -0.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7446   -1.0343    1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.7668   -0.9326   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2733   -2.4701    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2754   -2.3749   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4861    0.8132   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1262    1.1240   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6099   -4.0175   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4314    1.8384   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2843    2.4558   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0184    3.1712   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6589    3.4851   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7244    2.7548   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1139    0.3526   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6320    1.5907   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9722   -0.8484   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4163   -1.4923    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3476   -1.3504   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2262   -2.6245    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1575   -2.4825   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5968   -3.1196   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0684   -1.2940   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5903   -0.3689    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1457   -0.7656   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6317   -0.2706   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4361   -3.1814    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8823   -2.6795    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8920   -2.5131   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4262   -3.0664   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2461   -4.1451   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2424   -4.2152    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8190   -4.7757   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1380   -1.5601    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7534    3.9722   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6997    1.7794   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2658    2.3910   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6563    4.8965   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0142   -0.8684   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5773   -3.1333    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4459   -2.8683   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2272   -4.0011   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 40  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 44  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 17  2  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 41  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5466794
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-18
-10
-19
-6
-1
-13
-11
-15
-9
-7
-17
-16
-12
-14
-2
-20
-8
-21
-3
-22
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-11 0.27
-12 0.27
-13 -0.14
-14 0.08
-15 0.27
-16 0.08
-17 0.09
-18 -0.15
-19 0.08
-2 -0.68
-20 0.47
-21 0.05
-22 -0.14
-23 0.03
-24 0.18
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.16
-4 -0.53
-40 0.4
-41 0.15
-42 0.15
-43 0.45
-44 0.45
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.53
-6 -0.57
-7 -0.81
-8 0.14
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 cation
-6 13 14 16 17 18 19 rings
-6 23 24 25 26 27 28 rings
-6 3 14 17 20 21 22 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00536AAA00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.5068
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.85
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18337387137460136905
-11014199 57 18411136926720874118
-11421498 54 17556882512844471744
-11578080 2 17488451044326779049
-12107183 9 18270419251893883883
-12363563 72 18409164420014561638
-12422481 6 18129964316494184675
-12553582 1 18263923241784263266
-12788726 201 18046356236224693592
-13140716 1 18412261718404978081
-13690498 29 18265074465114118086
-13785724 45 18269855236393401719
-13911987 19 17467647325987320316
-14114206 34 17749114344138971602
-14251757 5 18049455742486983878
-14659021 117 18194103141335135512
-14844126 61 18119810210009201114
-14863182 85 17832428974482377180
-15042514 8 18339364042149702469
-15484559 13 17331405775111066221
-16728300 4 17466741204432405792
-16752209 62 17829886534363672432
-17492 89 18339921618698805103
-19930381 70 18192991754086330499
-20028762 73 17983857783922061405
-20775438 99 17836037439091602693
-20775530 9 18260837015597937998
-21133410 230 16394990801974365467
-21133410 58 18124294246562764047
-21133410 62 15528799467166160598
-21285901 2 17390486830324024311
-21421861 104 18265614471204030977
-21781051 124 18042980774762810849
-22033318 11 17909872930989848043
-23184049 29 18409164398634339356
-23559900 14 18412537691686896452
-23728640 28 18049724022970811179
-25222932 49 17621602039573395191
-3178227 256 18048895000522345065
-3383291 50 18123187905645517507
-4017518 198 16316647235473187858
-508706 21 17984426239337839166
-5265222 85 16898225136793807222
-5309563 4 18267308826964870751
-563151 74 16557309757883071954
-602551 16 17907571433713583274
-613672 6 18267280149458075630
-6673363 416 18340778066739694454
-70251023 43 18337116755909341259
-9709674 26 18411415102983463949
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-543.77
-8.76
-5.79
-1.48
-2.64
-3.34
-0.61
--11.12
--0.64
--2.65
--0.64
-0.75
--1.17
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1187.622
-
-> <PUBCHEM_SHAPE_VOLUME>
-295.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL423731.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL423731.sdf
deleted file mode 100644
index 6b5452f4b40c876a90a9ef04ef0b1d57bc777ae1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL423731.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-196804
-  -OEChem-10062122013D
-
- 57 64  0     1  0  0  0  0  0999 V2000
-   -0.9583    2.1216   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7283    1.7078    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1142    1.6614    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3720   -2.6199    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6237    0.1147   -0.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9788    1.6130   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5936   -4.1393    0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0524    1.4517   -0.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.0357    2.6523   -0.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.6396    2.3315    0.2051 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.3754   -0.4473   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5972    2.7744    1.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.8614    0.2602   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4614    3.4593    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2404   -1.8725   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0456   -0.5543   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4516   -1.0121   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0616    1.3834   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9068   -2.6411    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3518    1.8048   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6599   -2.1860   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0986   -1.9370    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0086    0.5529   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1522   -4.0976    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8601   -1.1297   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1881   -2.8863    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3180   -3.4315    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0799    3.0137   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4155    0.5805    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4690   -2.3747   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3558    2.5908    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7081   -3.5172    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4623    2.9872   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1243    1.7853    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5858    3.3516   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0200    3.2449   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0047    3.4849    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8401    4.4195    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3657    3.6805    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0781    1.1337   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1226    2.3532   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7384    0.6598   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7037   -4.4649    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8530   -4.7022   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5090   -0.2693   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4237    1.9857    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7381   -4.3403    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5801    3.9684   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1185   -4.9945    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9762   -0.3351    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5536   -2.4413   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4838    3.5972    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8113    2.6186    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3503    2.1883    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1907   -4.4800    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0219    3.9186   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2018    1.7754    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 17  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 27  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 29  2  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 45  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 56  1  0  0  0  0
- 34 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-196804
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.56
-10 0.28
-11 -0.05
-12 0.28
-13 -0.05
-15 -0.01
-16 -0.01
-17 -0.15
-19 -0.14
-2 -0.56
-20 -0.15
-22 0.09
-24 0.44
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.28
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.57
-45 0.15
-46 0.4
-47 0.15
-48 0.15
-49 0.37
-5 -0.04
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-57 0.15
-6 -0.04
-7 -0.73
-8 0.54
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-5 5 11 15 17 21 rings
-5 6 13 16 20 23 rings
-5 7 19 22 24 26 rings
-6 1 8 9 10 12 14 rings
-6 11 13 15 16 19 22 rings
-6 17 21 25 27 30 32 rings
-6 20 23 28 29 33 34 rings
-7 1 5 6 8 9 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-000300C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.6218
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.369
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18343302570236667791
-10190108 129 18046943555617168699
-10290309 65 18121204644594069460
-10967382 1 18120371227164028790
-1100329 8 18195246620163423003
-11513181 2 18059861666060718847
-11578080 2 16807260589390611262
-11582403 64 16374350894304475901
-12788726 201 17908725155865097204
-13140716 1 18410576136993655802
-13402501 40 18048594012637925830
-13583140 156 17097207225587898753
-13911987 19 17902510724507527854
-14223421 5 18408035212961438494
-14790565 3 18048039863041144477
-15927050 60 18341058431942765445
-16728300 4 17608608939216563586
-19591789 44 17616250720480089551
-20028762 73 17550672548396697943
-20510252 161 18196371639966051144
-20764821 26 18337107878338261398
-20775438 99 17688255306569695639
-21796203 349 17402932953836694634
-23559900 14 18266160778481108830
-283562 15 18195245743942530842
-3027735 51 18338799038653300418
-3178227 256 17759252082308983691
-3380486 145 18261118478391366613
-350125 39 18409729582287220222
-392239 28 18127132093850435400
-469060 322 18262243355616029633
-484989 97 17182776009683323639
-5104073 3 18341040917953005800
-57527295 17 17985518244169201869
-57527585 103 17459208402434573507
-59755656 215 18337672017997617678
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-661.28
-8.39
-5.92
-1.13
-3.15
-3.11
--0.01
--0.6
--0.68
--0.08
--1.18
--1.07
--1.06
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1536.107
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL424168.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL424168.sdf
deleted file mode 100644
index 36a62dae198eba780f34060704a51dd127775b25..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL424168.sdf
+++ /dev/null
@@ -1,630 +0,0 @@
-14802484
-  -OEChem-10062122013D
-
- 52 54  0     0  0  0  0  0  0999 V2000
-   -2.8044   -1.6422   -1.0169 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8347   -1.9852   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8972   -2.0673   -2.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3347    1.7617   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5022    2.0577    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3553   -2.1256    0.7558 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2814   -2.1130   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6743    2.5263    2.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1516   -2.3917   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1898   -2.5693    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0988   -1.6791   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0795   -1.8600    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5719   -2.7822    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7922   -2.2478    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6152    0.1129   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9444   -0.7363    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9741    0.8953    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1365   -0.1618   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0867    0.6903   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7915    2.2920    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9081    2.0703   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5069    0.3382    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2580    2.8707   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2607    1.3403    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1586    3.0453    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8348    1.1861    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5647    3.1744   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9734   -2.0106   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0667   -3.4704   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0585   -3.6564    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3399   -2.3388    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0536   -0.5986   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2417   -1.9362   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9196   -2.2607    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9782   -0.7885    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5152   -3.8711    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7051   -2.5865    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7946   -2.5134   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6814   -2.7396    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0416   -0.2101    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0570   -0.5151    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0621   -0.6143    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0318   -0.3975   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8007    0.0975   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4950    2.5238   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6444   -0.6993    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1117    3.9464   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0440    4.1258    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2350    0.7923    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7062    3.6980   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7612    3.5255    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4446    3.3759   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 15  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 25  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14802484
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-120
-348
-206
-163
-175
-228
-341
-252
-153
-267
-327
-343
-168
-147
-345
-216
-347
-293
-221
-325
-121
-317
-134
-201
-205
-238
-46
-40
-86
-113
-292
-227
-50
-354
-332
-53
-229
-271
-290
-322
-130
-328
-254
-34
-360
-368
-89
-33
-215
-302
-218
-249
-44
-269
-186
-174
-202
-233
-330
-98
-47
-263
-276
-279
-192
-335
-61
-265
-340
-200
-237
-364
-68
-259
-151
-169
-84
-182
-197
-58
-370
-67
-195
-136
-365
-75
-349
-165
-119
-211
-337
-164
-273
-45
-250
-166
-1
-171
-295
-286
-8
-304
-350
-22
-88
-131
-333
-51
-52
-316
-124
-298
-15
-367
-336
-194
-137
-100
-321
-7
-158
-301
-128
-281
-65
-363
-70
-261
-196
-208
-217
-185
-282
-93
-87
-160
-274
-351
-362
-142
-150
-246
-78
-26
-99
-299
-48
-324
-319
-156
-145
-140
-352
-13
-77
-79
-222
-154
-104
-359
-314
-172
-12
-38
-270
-306
-117
-361
-339
-300
-112
-323
-287
-251
-223
-162
-342
-97
-277
-73
-139
-275
-29
-129
-181
-179
-358
-37
-105
-289
-85
-326
-355
-291
-268
-80
-307
-148
-219
-371
-369
-114
-241
-204
-207
-76
-224
-239
-20
-236
-92
-23
-220
-177
-346
-43
-24
-152
-315
-123
-260
-49
-135
-21
-296
-94
-189
-101
-245
-225
-344
-81
-6
-109
-232
-127
-338
-284
-173
-283
-107
-125
-143
-235
-146
-297
-60
-180
-74
-230
-144
-11
-141
-64
-138
-35
-149
-198
-253
-353
-110
-155
-36
-18
-30
-288
-54
-262
-310
-240
-357
-2
-303
-66
-366
-170
-103
-212
-17
-59
-193
-320
-27
-106
-178
-258
-183
-4
-95
-82
-203
-187
-133
-41
-356
-56
-334
-209
-294
-9
-39
-308
-329
-242
-69
-184
-226
-115
-167
-96
-28
-55
-108
-191
-16
-126
-14
-214
-72
-305
-111
-122
-31
-57
-91
-244
-62
-248
-63
-3
-19
-318
-264
-278
-90
-10
-213
-176
-210
-32
-118
-116
-243
-199
-102
-272
-256
-309
-255
-83
-234
-247
-190
-42
-161
-257
-231
-266
-159
-132
-312
-25
-157
-311
-313
-71
-188
-280
-285
-331
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 1.45
-10 0.27
-11 0.36
-12 0.36
-13 0.27
-15 -0.01
-18 0.06
-19 -0.15
-2 -0.65
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.66
-25 0.16
-26 0.16
-27 0.28
-3 -0.65
-4 -0.43
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-6 -0.81
-7 -0.85
-8 -0.62
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 8 acceptor
-6 15 17 19 20 21 23 rings
-6 6 7 9 10 11 12 rings
-6 8 17 20 22 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00E1DE3400000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.2718
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.642
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10305334 12 18200892762886721541
-10670039 82 18338231678638975580
-10764073 3 11349904886937489189
-13583140 156 17535184445450038595
-13828863 39 18340499880031002928
-13994607 96 17488454175394392769
-14279260 333 17916032266268586004
-14347329 18 18263361555580258768
-14674994 50 13378566992771653105
-14848178 5 9078820845680346746
-14950920 106 17532658923191267282
-15021287 119 18119799210962349146
-15119646 57 17918002701931172384
-15163728 17 18131361791050774878
-16067690 210 17203333282472323216
-16991981 162 17918273159984108104
-18393751 57 18187939377855522195
-21049683 118 15144322765245500997
-21049683 271 18048018956016301247
-21120745 212 18129940221458654615
-21623110 236 18408599253878647013
-22907989 373 17986926640727632391
-22956985 138 15514502465776912314
-23572383 38 11023240085056112390
-312425 83 17988652878568436366
-3552219 110 18340768234837341207
-469060 322 17895480322858767965
-5081480 168 17126494839950967726
-5252454 2 18412824673059535936
-57724786 102 18126854798335806802
-6034566 193 18200594675260924289
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-521.08
-12.12
-4.53
-2.12
-23.66
-1.05
--0.08
-10.76
-1.32
-1.88
-0.2
--3.01
-0.42
--2.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1082.089
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL424872.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL424872.sdf
deleted file mode 100644
index e13cc1371507170b6293e854835f1cc29e1f2022..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL424872.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-11846124
-  -OEChem-10062122013D
-
- 44 45  0     0  0  0  0  0  0999 V2000
-   -6.1008    0.9818    0.0029 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7846    0.7836   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8174    0.7613    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8197    2.2500   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5139   -3.4171   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0813   -1.6211    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1389    0.0457    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1387   -1.2626    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3764    2.3462   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3543   -1.5747   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6588   -0.0024   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1216   -2.4140   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9189   -1.1579   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9418   -1.2054    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0712   -0.3717   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0941   -0.4193    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4944    2.6534    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3527   -2.1955    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4818   -1.2546    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7716   -1.7375    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8020   -0.8041    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1673    0.9234    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5026    0.5537    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4288    2.5463   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2447    4.0488    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5375    1.5436   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1064   -3.0908    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0892   -3.0553   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4683   -1.4360   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5092   -1.5210    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4891   -0.0522   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5312   -0.1375    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0017   -0.6075    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8846    2.8307   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3548    3.3260    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9080    2.7977    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9880   -2.8009    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9540    2.1353   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9503    2.1248    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3277   -2.2563    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9107   -0.6104    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1834    4.3130    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7185    4.4894    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7214    4.5018   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 22  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 41  1  0  0  0  0
-  9 26  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11846124
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-7
-65
-103
-69
-109
-64
-76
-93
-59
-4
-72
-26
-114
-62
-58
-11
-9
-20
-112
-107
-38
-41
-90
-110
-50
-37
-66
-42
-40
-98
-2
-61
-77
-30
-108
-8
-23
-47
-79
-78
-100
-115
-94
-67
-14
-106
-48
-39
-5
-87
-46
-45
-19
-33
-27
-86
-13
-95
-17
-71
-60
-92
-74
-31
-101
-32
-36
-24
-113
-55
-80
-49
-35
-22
-75
-91
-96
-56
-73
-18
-12
-25
-51
-34
-85
-57
-44
-43
-28
-15
-111
-88
-6
-68
-10
-105
-97
-21
-99
-89
-84
-29
-16
-81
-104
-63
-70
-54
-82
-83
-102
-52
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 1.2
-10 -0.14
-11 -0.01
-12 0.44
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.11
-18 0.54
-19 0.4
-2 -0.65
-20 -0.15
-21 0.1
-22 0.39
-23 0.07
-24 0.28
-26 0.48
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-37 0.15
-4 -0.36
-40 0.4
-41 0.4
-5 -0.57
-6 -0.73
-7 -0.62
-8 -0.9
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-1 8 cation
-1 8 donor
-1 9 acceptor
-6 10 11 13 14 15 16 rings
-6 7 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00B4C1EC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.3309
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.891
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17834395623535020150
-11273773 38 18263086663949967652
-11421498 54 13407059389275127780
-12838862 33 18339907295125167736
-13402501 40 18261390027350457917
-14464042 87 18059860528115515209
-14790565 3 17615975847702030540
-15064981 113 16773524265541150884
-15081414 286 18339934813491829284
-15183329 4 18341609304923131281
-15238133 3 18115314500753224116
-1601671 61 18265331888795800652
-16087824 20 18410013204626772852
-16760501 71 18409736166609150763
-18335252 114 18339350878180351213
-20511986 3 17917980689880420794
-21033648 29 18261669389303355906
-21033650 10 14835861551220519835
-21298829 104 18343867701780580065
-21421861 104 17895737566495171498
-22122407 14 18339652144292586945
-2838139 119 18411696552722958319
-335352 9 18411138022460092694
-338550 245 18335425646954490453
-3680242 22 18334285436384812122
-474 4 18413671296939420843
-5104073 3 18040430018706746338
-550186 83 17677310819145276576
-57724786 102 17968100884082779884
-58902169 19 18130492073295295887
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-495.52
-17.18
-3.76
-0.93
-8.72
-2.14
-0.01
-8.05
--0.05
--2.55
--0.01
-1.5
--0.12
--0.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1035.936
-
-> <PUBCHEM_SHAPE_VOLUME>
-281.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL425601.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL425601.sdf
deleted file mode 100644
index 7f1e6fe130ff5713ded179ec0600f6efa7370424..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL425601.sdf
+++ /dev/null
@@ -1,404 +0,0 @@
-11562171
-  -OEChem-10062122013D
-
- 62 65  0     1  0  0  0  0  0999 V2000
-   -5.4095   -4.1323    0.8670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3304   -2.1790    1.6390 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0981    0.0301   -2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6007    3.8012    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8112   -2.8614    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3311   -0.1932   -0.5713 N   0  0  1  0  0  0  0  0  0  0  0  0
-    5.4840    0.3306    0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1352    4.2777    0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6649    0.1776    0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5725    2.3455    0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5505   -1.0091   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3434   -2.3917   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5821   -1.7792    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3326   -4.1742    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7692   -0.1784   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4433    0.9530    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1739    0.2555   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2841   -4.3565    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5343   -5.2645   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2399    1.8344    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3698    3.2172    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0291    1.2642    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1694    2.0852    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2309    4.0267    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0513    3.4831    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4663    1.5792    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1794    4.1406    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3366    3.6658    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6831   -0.6588   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0026   -1.8444    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3850   -0.3106   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0144   -2.6734    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3968   -1.1397   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7114   -2.3212   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2820   -2.8596   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6293   -2.4959   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0825   -1.3553    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6013   -2.0548    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3846   -4.2855    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3219    1.5568    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5512    0.6408    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1463    0.5914   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8319    1.0903   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3325   -0.5397   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2730   -4.1945    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5759   -5.3786    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9668   -3.6879    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6034   -5.1660   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4744   -5.2289    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9150   -6.2571    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2147    0.1855    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3120    0.8958    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1220    0.1832    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3517    5.1078    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5780    4.9055    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1789    4.5450    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2707    3.2574    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0777   -0.2727    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2057    4.3113    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1503    0.5970   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9374   -0.8671   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5019   -2.9575   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 21  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 51  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 58  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 39  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 24  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 59  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 34  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11562171
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-63
-57
-30
-73
-82
-67
-77
-51
-76
-69
-89
-58
-93
-88
-14
-66
-91
-39
-86
-62
-25
-79
-99
-100
-97
-38
-95
-15
-102
-84
-60
-56
-81
-78
-29
-85
-90
-54
-49
-74
-22
-50
-72
-87
-98
-70
-43
-23
-65
-96
-13
-45
-52
-27
-8
-46
-92
-53
-59
-11
-101
-16
-3
-6
-34
-10
-47
-17
-48
-2
-12
-64
-35
-68
-5
-41
-71
-103
-20
-26
-61
-94
-18
-31
-33
-36
-7
-19
-55
-21
-75
-28
-42
-40
-4
-9
-83
-24
-37
-44
-80
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.18
-10 -0.62
-11 0.26
-12 0.21
-13 0.21
-14 0.27
-15 0.58
-16 0.41
-17 0.27
-2 -0.19
-20 -0.14
-21 0.08
-22 -0.15
-24 -0.15
-25 0.31
-26 0.41
-27 0.28
-28 0.47
-29 0.1
-3 -0.57
-30 0.19
-31 -0.15
-32 0.18
-33 -0.15
-34 -0.15
-4 -0.36
-5 -0.69
-51 0.37
-52 0.37
-53 0.15
-54 0.15
-58 0.4
-59 0.15
-6 -0.75
-60 0.15
-61 0.15
-62 0.15
-7 -0.8
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 7 donor
-1 9 donor
-3 14 18 19 hydrophobe
-3 8 10 28 cation
-3 9 10 26 cation
-4 5 11 12 13 rings
-6 20 21 22 23 24 25 rings
-6 29 30 31 32 33 34 rings
-6 8 10 23 25 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00B06CBB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.8643
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 17397532117950324955
-10622 236 17827352185652384162
-10940486 97 17399529922900286014
-11227688 84 18194149381064502554
-114674 6 18194967580433091400
-11513181 2 18126008169813932030
-12969540 37 18409725166797583236
-1361 2 17907300206297304171
-13631057 29 18341337729946206284
-14068700 686 18341328968112851680
-14863182 85 18049445047497047717
-15250474 111 18191866725968191158
-15320467 1 18411136948212223419
-15351339 4 18187914055155541179
-15721738 15 18118093954374318423
-17909252 39 18411138077618960169
-19301676 85 18050280363597772791
-19301679 30 18268999864007467187
-19315092 285 17417246692728351363
-19958102 18 18045209445876933861
-20764821 26 18049166866775817467
-20775438 99 17832658553702028021
-20775530 9 18201719574424127561
-21133410 171 17692195990403519967
-21703447 108 18270671073556773377
-23559900 14 18338226180754107401
-3044373 233 18188786062249837707
-3383291 50 17762615084735028139
-3882209 13 17977065069140298331
-4017518 198 16392669642464882678
-4394409 98 17034421680121366213
-463206 1 18121218671313452819
-4756261 7 18118934033161252138
-5309563 4 18267873950715192511
-613672 6 18267848631882651283
-86090 222 17907871938946674960
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-652.68
-12.61
-7.85
-1.43
-8.83
-1.21
--0.27
-11.79
--2.4
--1.97
-3.13
--0.51
-0.88
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1403.139
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL425834.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL425834.sdf
deleted file mode 100644
index f4f598a469580909a5d0943637837d30bb05d0f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL425834.sdf
+++ /dev/null
@@ -1,459 +0,0 @@
-17758020
-  -OEChem-10062122013D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -6.3199   -2.3009    1.2927 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    3.3003    2.9939   -1.8279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4672    2.5914    1.1045 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4554   -2.1725    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9780    0.2168    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7536   -3.4504   -1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0015   -3.2297    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9184   -3.6776    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5728    1.6645   -0.9821 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2009    0.5312    0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1532    4.7798   -0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9014   -1.9821    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6136   -1.4336    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1164   -1.1874    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4959   -3.1748   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6492   -2.9220   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6381   -1.9707   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1254   -0.0849   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6184   -2.4373   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2664   -1.0981   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7959    1.2710   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3547   -0.4146    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8277   -2.7691    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7816    1.0626    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3690    0.4260   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6817   -1.7617    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6657    2.2477    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8452    1.8283    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2937    1.9004   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7474    2.2848   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0627    1.7503    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3828    3.6453   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0195    2.5194   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2094    1.9846    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2504    2.3692    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8309   -1.9873   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0295   -3.0308    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4432   -0.3929    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6520   -1.4693    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0411   -1.6279    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1667   -1.2947    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2205   -4.0704   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5696   -2.3863   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8298   -1.1525   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0310   -4.4136   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3271   -0.8201   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1044   -3.8156    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8482    0.8151    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6589    2.1194    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4484    0.9609    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2587    1.4820   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4093    0.1360   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7239   -0.1323   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6530    1.7894   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5741    2.5360    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5666    2.4011   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8544    1.4506    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3901    1.8664    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 22  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 32  3  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 17  2  0  0  0  0
- 17 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 57  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17758020
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-18
-47
-52
-76
-4
-154
-80
-110
-123
-17
-39
-157
-94
-138
-45
-50
-53
-113
-6
-160
-133
-71
-98
-46
-49
-124
-116
-44
-69
-99
-127
-129
-14
-162
-105
-60
-136
-153
-22
-115
-149
-79
-135
-62
-29
-68
-102
-87
-142
-70
-38
-114
-35
-100
-158
-112
-164
-103
-43
-54
-12
-16
-151
-141
-161
-65
-144
-5
-118
-26
-63
-40
-48
-64
-104
-131
-150
-15
-77
-84
-36
-85
-10
-130
-66
-91
-163
-107
-31
-128
-156
-61
-74
-13
-140
-106
-111
-146
-139
-8
-19
-159
-81
-23
-108
-132
-121
-51
-89
-92
-165
-143
-120
-109
-33
-72
-166
-41
-97
-122
-125
-96
-155
-134
-148
-88
-126
-9
-20
-78
-7
-32
-86
-93
-24
-117
-83
-90
-57
-147
-119
-152
-75
-145
-59
-28
-42
-82
-67
-95
-30
-55
-34
-137
-11
-21
-56
-27
-1
-101
-73
-58
-37
-2
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.11
-10 -0.62
-11 -0.56
-13 0.26
-14 0.27
-15 0.55
-16 0.05
-17 -0.3
-19 0.1
-2 -0.18
-20 -0.15
-21 0.1
-22 0.31
-23 -0.15
-24 0.27
-25 0.27
-26 0.11
-27 0.07
-28 0.16
-29 0.1
-3 -0.19
-30 -0.15
-31 -0.15
-32 0.48
-33 0.18
-34 -0.15
-35 0.19
-4 0.31
-44 0.15
-45 0.4
-46 0.15
-47 0.15
-5 -0.81
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.87
-7 -0.42
-8 -0.23
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 hydrophobe
-1 10 acceptor
-1 11 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 9 cation
-1 9 donor
-5 4 7 8 16 17 rings
-6 10 18 21 22 27 28 rings
-6 18 19 20 22 23 26 rings
-6 29 30 31 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-010EF74400000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.9461
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.927
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18269839709696463959
-10864689 126 18198341746239605268
-10939801 23 18266462182370031540
-11513181 2 17988918916963401590
-12107698 1 18334012826294856179
-12156800 1 14185401338089158859
-12422481 6 18413103983240684930
-13111901 25 18410586093313267827
-13140716 1 18338808836565647843
-13726171 33 18268712718956884848
-14020679 6 18040443178459881771
-14117953 113 17763736590842711230
-14394314 77 18051416463677357721
-14415360 78 17757823434621329021
-144659 178 18122057865390844516
-14747282 125 17845373422181837366
-14790565 3 18411417289765116300
-14840074 17 18336271154511065128
-15001296 14 18339637975063537000
-15297060 5 18059856134997181866
-15406563 190 18335409158495829440
-15968369 153 18124317361679792722
-16110190 28 18337952294578193162
-19301679 30 18261686969390268067
-20642791 178 18335712623609759628
-23559900 14 18410002230964284649
-24771293 8 18201446861967178179
-338550 245 18336264660642027956
-350125 39 18411983580907766275
-392239 28 18188502392439538323
-463206 1 18195245744232778746
-469060 322 17313381198035754542
-5047190 48 18049722915017546108
-5265222 85 18267594670630450092
-9543594 6 18340199795408930088
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-680.97
-14.14
-5.78
-1.34
-10.35
-0.87
--0.15
--1.92
-4.59
--2.48
--0.78
-0.72
-0.08
--0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1443.823
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL429225.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL429225.sdf
deleted file mode 100644
index bef2739b88a43f09cf510d2450443b6dd19fcbc0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL429225.sdf
+++ /dev/null
@@ -1,334 +0,0 @@
-44364260
-  -OEChem-10062122013D
-
- 65 73  0     1  0  0  0  0  0999 V2000
-    0.1356    3.3054   -2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9335   -0.9526   -3.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1624    1.5594   -4.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5030   -0.0008    1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5227   -4.0922    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8612    1.1789   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4254    1.7474   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8586   -0.9024   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8387   -2.2189    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8909    2.1550   -0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9379   -0.0040   -0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.9388    2.4567   -2.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.0060    0.2604   -2.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.9057    1.1948   -2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0741    0.5451    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4600   -0.7222   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4757    0.4965    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3289   -1.8712   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4282    2.6378    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9650   -2.3025   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1830    1.7912    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6447    1.9372    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3040   -2.8951   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2771   -0.6328    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6833   -1.8591    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0074    1.0667    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3622    4.0403    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1029   -3.1129   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7654    2.7048    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3666   -4.3120   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6741   -0.8543    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6868   -2.8937    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4922    4.7495    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9891   -4.5018   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6825    4.0910    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7681   -5.0970   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3977    1.0439    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3811    0.4185    2.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1618    0.3728    1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1451   -0.2525    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5355   -0.2754    3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0700    3.1022   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8463   -0.5579   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8607    3.0105   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9793    0.7035   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0785    0.7155   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7218    1.8682   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0897    2.8159    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0162    4.1568   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7212   -1.4774   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0372    1.9816   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4439    4.5876    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0754   -2.6767   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7159    2.2297    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3006   -4.8212    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7194   -2.6795    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4348    5.8280    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8679   -5.1188   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5577    4.6515    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6890   -6.1798   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8974    1.5462    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3022    0.4315    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2445    0.3554    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6579   -0.7540    3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1303   -0.7972    3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 49  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 50  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 32  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 20  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 23  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 29  2  0  0  0  0
- 23 30  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 32  1  0  0  0  0
- 26 37  2  0  0  0  0
- 26 38  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 55  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 61  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 62  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 63  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 64  1  0  0  0  0
- 41 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44364260
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.68
-10 0.53
-11 0.53
-12 0.28
-13 0.28
-14 0.28
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.68
-20 -0.15
-21 0.41
-24 0.09
-25 0.09
-26 -0.14
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 -0.15
-31 0.54
-32 0.54
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 -0.15
-41 -0.15
-49 0.4
-5 -0.57
-50 0.4
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.81
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.04
-8 -0.04
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 9 donor
-5 7 15 17 19 22 rings
-5 8 16 18 20 23 rings
-5 9 24 25 31 32 rings
-6 15 16 17 18 24 25 rings
-6 19 22 27 29 33 35 rings
-6 20 23 28 30 34 36 rings
-6 26 37 38 39 40 41 rings
-6 6 10 11 12 13 14 rings
-7 6 7 8 10 11 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4F1E400000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.5071
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.953
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18192702346811640730
-10305334 12 17914348019421825368
-1100329 8 18341609335029847368
-11227688 84 17693081973088658855
-11445158 3 18261398831743251916
-11513181 2 17844256330805104615
-12128747 34 18120096083476034241
-12156800 1 17406312139557819237
-12422481 6 18041559273046057833
-12608794 3 18340472422447277170
-12788726 201 16986299745930105495
-13140716 1 18339076094346150970
-13636023 51 17604445010945482605
-13911987 19 18120642540638156950
-14400156 96 18188506777980721433
-14955137 171 18268157448410145906
-15219462 58 17341235336080678688
-15324884 4 17823676647103348476
-15815584 197 17839753564764541301
-16067690 210 15985101903438876018
-16090146 7 16987692655358999229
-16112460 7 18342738571656910619
-19319366 153 18057611060243043753
-20764821 26 18265600152258098920
-20775438 99 17186091956374003174
-21796203 349 18267042569563556338
-3380486 145 17897709088652478045
-392239 28 18272378546975098611
-469060 322 17981578526017994723
-50150288 127 17201092627966174443
-563151 40 17905633316557260608
-57527358 35 15050005781762535170
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-794.49
-9.3
-6.48
-2.75
-4.33
-3.87
--2.09
--2.14
-9.39
--4.71
--0.21
-3.81
--1.67
--0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1845.121
-
-> <PUBCHEM_SHAPE_VOLUME>
-402.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL429743.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL429743.sdf
deleted file mode 100644
index cb4170c7c322b3c6d6b2655988fcfc90b6e8b4d5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL429743.sdf
+++ /dev/null
@@ -1,386 +0,0 @@
-24757938
-  -OEChem-10062122013D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-    8.3613   -4.3855    0.5739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5400    1.7622   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2093   -2.2443   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6452   -3.1229   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5226    0.3385    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7524    0.3356    2.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7316    0.1996   -0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6087    1.8276   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9325    2.9541   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0063    1.8656   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1857    1.7837   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1265    0.1591    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4652    2.9162   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8674    0.6963    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2849    1.2698    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6738    4.0854   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5207    0.6760    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8517   -0.2804    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7269    2.9979   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2542   -0.5079   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0619    4.1057   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7735    0.7437    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0974   -1.6088   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6875   -1.3838    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8148   -2.0471    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1806    1.9066    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9291    1.4042    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5985   -0.8967   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4959   -1.2964   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5553   -1.5759    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4371   -1.7278   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3502   -2.3755   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4094   -2.6549    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0004   -2.8656   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3070   -3.0546    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0006    3.7742   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3388   -0.2017    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1750    4.9628   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0536   -0.2276    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8083    3.0376   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6740   -0.1279   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6231    4.9877   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2566   -1.7419    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5481    2.7747    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8901    1.8625    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8241    0.6277   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5399   -0.7755   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8893   -1.3267    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0445   -2.6759   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3657   -3.1758    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7388   -0.7075   -3.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3624   -1.8097   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6491   -2.3536   -4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4826   -2.2276    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0528   -2.3946   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5316   -3.8205   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 18  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 19  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 37  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 21  2  0  0  0  0
- 16 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 43  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 49  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 50  1  0  0  0  0
- 34 54  1  0  0  0  0
- 34 55  1  0  0  0  0
- 34 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24757938
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-39
-20
-56
-58
-15
-62
-33
-38
-48
-64
-17
-60
-44
-28
-18
-43
-67
-63
-40
-31
-19
-51
-8
-55
-61
-24
-59
-36
-23
-29
-26
-16
-66
-13
-53
-32
-35
-50
-65
-52
-9
-46
-21
-4
-11
-2
-47
-49
-27
-37
-6
-45
-41
-22
-25
-1
-42
-12
-7
-3
-30
-14
-34
-10
-54
-57
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.18
-10 0.09
-11 0.08
-13 -0.15
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 0.31
-19 -0.15
-2 -0.17
-20 -0.15
-21 -0.15
-22 0.54
-23 0.08
-24 -0.15
-25 0.08
-26 -0.15
-27 0.16
-28 0.12
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.28
-32 -0.15
-33 -0.15
-34 0.28
-35 0.18
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-6 -0.62
-7 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-6 12 18 20 23 24 25 rings
-6 28 29 30 32 33 35 rings
-6 6 12 15 18 26 27 rings
-6 8 9 10 16 19 21 rings
-6 8 9 11 13 14 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0179C6B200000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-146.4614
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.887
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 16702034057799268141
-10622 236 18270675489099203589
-11059845 2 17629219125196424209
-11062273 23 17761768474015695968
-11227688 84 18115580431705525474
-11621639 307 8718546056387480883
-117089 54 18336550430581266482
-11828042 74 17970062249496532821
-11991303 11 17244129436996589429
-12120059 9 18188751874504553746
-12422481 6 17632297843937573838
-13540713 4 18261939775065924796
-1361 4 18193276523281910095
-1361 87 17095537222123355497
-13690498 29 17749673974035603564
-13782708 43 18340764845981200066
-14068700 675 18342463604136188088
-14289278 72 16988294126937070340
-14950920 106 17418369194709778336
-15021287 119 18412266120925531574
-15064981 194 12468361259032037175
-15131766 46 9511464399081649843
-15320294 125 17846781849506335223
-15361156 5 17895205358900121013
-16067689 391 17679595441563054658
-16067689 68 17915749669657065202
-16096371 109 11815629540972567540
-16994733 274 11819284386168463570
-17492 89 18408603677669244188
-19246450 95 17979655437258437425
-19301676 85 18261113040784247555
-19303781 99 18338783581478096070
-19841028 212 18338234989864036995
-20028762 73 18413111679590360338
-20775438 99 18043529636985826018
-208703 8 18408035225762249563
-21814621 53 15697173820134205958
-23522609 53 18050042993577492572
-23569914 152 17755544232672559245
-23569943 247 18336549304888398482
-24983565 74 18195238047816220119
-25025965 108 17972867070038846626
-25269216 80 13407085833958338945
-255183 451 18334577953917918316
-32027 91 18333731338227112160
-3504750 166 18059852853309319087
-393628 194 10015281539061574394
-406291 66 18413105078320877407
-44880568 143 16661192785076004125
-474113 269 18200868574490045927
-5104073 3 17632580469681176720
-5718773 13 18408884019095919686
-6058803 2 18268452237544082809
-6201460 15 18054497269072585798
-636775 72 9221784892902379830
-6691757 9 17915186707119909841
-6700243 42 17839487500890521780
-6712543 237 16128375991069076431
-7970288 3 18334854962255040066
-9555976 147 17631749174698054129
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-688.71
-23.13
-5.37
-2.04
-14.84
-0.79
--0.12
--35.74
-1
-6.2
--1.46
--3.63
--0.5
--3.96
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1530.614
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL431176.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL431176.sdf
deleted file mode 100644
index adeb4de919df4f0b496c8b01a124b9929cc2ec7f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL431176.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-489127
-  -OEChem-10062122013D
-
- 42 47  0     0  0  0  0  0  0999 V2000
-   -2.7900    2.9819    1.2870 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6470    4.6169    0.4098 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6162    2.9880    1.4396 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0703   -4.3373    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3848   -3.1342    0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5758    1.0836   -0.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1112    1.8096   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2572   -4.1085    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6104    0.1546   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9003   -1.2389   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7408    0.5197   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6883   -0.5396   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0393   -2.2478    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3801   -1.8856    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3585   -1.0822   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7135    0.2921   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8712    0.3306   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4909    1.6982   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5780    2.5099   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0469   -3.6838    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1729   -3.0844    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4179   -2.0181   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0505    0.6984   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2555    0.0548   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4442    2.7233   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6505    3.2842    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7475   -1.6023   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0568   -0.2645   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1977    1.0843   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7962    2.3974   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6200    2.6802   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4950    2.7492   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8296    2.8249   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2156   -3.0721    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3255    1.7367   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5169   -5.0770    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6075   -0.9589    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1402    3.7531   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5462   -2.3366   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0963    0.0383   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2556    0.8514   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5437    3.1830   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 20  2  0  0  0  0
-  5 21  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 23  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 24  2  0  0  0  0
- 18 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 19 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 35  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 39  1  0  0  0  0
- 28 40  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 41  1  0  0  0  0
- 30 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-489127
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.34
-10 -0.01
-11 -0.05
-12 -0.01
-13 0.09
-14 0.09
-16 -0.15
-18 -0.15
-19 0.26
-2 -0.34
-20 0.54
-21 0.54
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.02
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 0.27
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.04
-7 -0.05
-8 -0.49
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-5 6 9 10 15 16 rings
-5 7 11 12 17 18 rings
-5 8 13 14 20 21 rings
-6 15 16 22 23 27 28 rings
-6 17 18 24 25 29 30 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-000776A700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.1047
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.365
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18200314304438832017
-10190108 129 18048918188622540521
-10319926 262 17836909468262232256
-10411042 1 16822777249875293122
-10675989 125 18046613526736556237
-10967382 1 18336825398070353671
-1100329 8 17978232991085721045
-11513181 2 18130223753097109302
-12788726 201 18341900739960877368
-13140716 1 18122055670667149034
-138480 1 17976252448580156230
-13911987 19 18263083391078990501
-14178342 30 18122891050184944906
-14787075 74 18269270338734325205
-14790565 3 18336833116353535413
-19591789 44 18193274328347640215
-20510252 161 18340770437459316128
-20642791 178 18119536427835524366
-20775438 99 17396366752010583917
-20905425 154 18271244915383181463
-21421861 104 18263365793863251219
-23558518 356 18265903449536340081
-23559900 14 18265319617198750567
-266924 87 18410005503591629661
-283562 15 18412263947530083825
-3178227 256 18048329022679789891
-335352 9 18335980974052637238
-3380486 145 17976559504060069106
-350125 39 18337671902086065886
-352729 6 18263649635572884246
-392239 28 18340493364765763105
-469060 322 18339090370933936257
-484989 97 17686617249124866759
-5486654 2 18337675346439055396
-59755656 215 18410014368620458566
-6004065 56 17910946165311133335
-7097593 13 17761496889609000501
-9981440 41 18407757040677266472
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-568.88
-8.59
-5.57
-0.79
-1.84
-1.28
--0.11
--2.41
-1.3
--0.18
--1.6
--0.19
--0.43
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1329.797
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL431432.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL431432.sdf
deleted file mode 100644
index 389395f169741a264b48d5e90df542f8ceee4817..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL431432.sdf
+++ /dev/null
@@ -1,406 +0,0 @@
-44328750
-  -OEChem-10062122013D
-
- 68 74  0     1  0  0  0  0  0999 V2000
-   -3.8089   -3.1304   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1055    3.4003   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0552   -1.8278   -3.0918 N   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5958    1.4400    1.5292 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9407    1.9870    0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7997   -4.0255    0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8143    2.3426   -1.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2513   -0.5445   -2.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4083   -0.8474   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3585   -2.3542   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1767   -2.8419   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5830    0.6042   -3.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2595    0.4408    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0740   -0.9415    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7201   -2.0506    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5303    0.7138    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3518   -0.4227    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9887   -1.7586    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4189   -0.6920    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6893    0.7141    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9060    1.8981   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5310    2.8778    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5299   -3.5257    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4971    0.3696   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7738   -1.9234   -3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2157    1.7757    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6832   -3.0167    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6918    3.4353    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4353   -1.5804    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9155    1.2008    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0111    3.0654   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7684   -0.0057   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1541    2.7409   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6538   -1.0841    2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8878    0.2848    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6965    0.9649   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3922    2.3168   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3598   -0.3038   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3060   -0.2972   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3821   -0.5856   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2892   -2.8100   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2507   -2.6145   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3558   -3.8409   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2789   -2.8779   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7346    0.7865   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4356    0.3404   -3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8151    1.8003   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0902    2.6963   -3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3524    3.2316    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3495    3.2802    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2728   -3.8958    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3979   -3.8522    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7145   -1.2009   -4.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0754   -1.7531   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6584   -2.9154   -4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5538    2.8884    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1240    3.1620   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6709    4.5313    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0231   -5.0135    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8705    2.1808   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2755   -2.6549    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1360    2.2611    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0445   -1.0516   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9251    3.8005   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4256   -1.7781    3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8427    0.6493    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6666    0.6549   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1267    3.0554   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  2  0  0  0  0
-  2 31  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 56  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 59  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 60  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 21  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 27  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 29  2  0  0  0  0
- 20 30  2  0  0  0  0
- 21 47  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 49  1  0  0  0  0
- 22 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 32  2  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 33  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 57  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 61  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 62  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328750
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-99
-18
-62
-59
-45
-61
-86
-15
-2
-98
-85
-56
-41
-43
-66
-6
-65
-90
-60
-27
-64
-78
-12
-53
-97
-16
-54
-30
-5
-84
-52
-44
-87
-31
-39
-69
-95
-63
-79
-35
-89
-23
-68
-80
-88
-8
-13
-4
-46
-22
-67
-58
-17
-70
-76
-77
-72
-3
-100
-34
-10
-36
-94
-48
-74
-73
-20
-81
-93
-71
-19
-42
-11
-75
-47
-82
-33
-49
-32
-21
-91
-9
-40
-96
-38
-25
-28
-92
-24
-14
-55
-83
-29
-51
-50
-37
-57
-7
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-11 0.27
-13 -0.05
-14 -0.01
-15 -0.14
-16 -0.05
-17 -0.01
-18 0.09
-2 -0.57
-20 -0.15
-21 0.3
-22 0.26
-23 0.44
-25 0.27
-26 -0.15
-27 0.54
-28 0.06
-29 -0.15
-3 -0.81
-30 -0.15
-31 0.57
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.04
-5 -0.05
-56 0.27
-59 0.37
-6 -0.73
-60 0.37
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.73
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-5 3 8 9 10 11 rings
-5 4 13 14 19 20 rings
-5 5 16 17 24 26 rings
-5 6 15 18 23 27 rings
-6 13 14 15 16 17 18 rings
-6 19 20 29 30 34 35 rings
-6 24 26 32 33 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02A4672E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-118.8939
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.589
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11285246 1 17625006857753664479
-11578080 2 14692306035863939833
-12156800 1 18409728495539214358
-12539773 59 13051615016818777638
-133893 2 16056607559793206610
-14068700 675 17333936352990054206
-14747281 78 17703801279393315393
-14790565 3 18266440041428908761
-20600515 1 18266159678647851664
-20764821 26 18272093854535373319
-20775438 99 18200015348829124487
-20905425 154 17976820114101187696
-21304303 94 18410302393438204101
-21583282 1 17042350245785485889
-23559900 14 18343025484077931510
-3380486 77 18264198119685907346
-3493558 16 13268295825039809938
-35225 105 17107020285947177670
-460360 51 18333735753732944443
-513532 50 18128803158556750061
-57527306 92 16372422355367782466
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-724.8
-8.38
-4.69
-3.57
-10.6
-0.76
--2.22
--2.29
--1.51
-0.57
--0.35
--5.84
-0.82
-0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1627.279
-
-> <PUBCHEM_SHAPE_VOLUME>
-385.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL432622.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL432622.sdf
deleted file mode 100644
index bbf5cbde48309c245bb30a0947e98baff6f18fe0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL432622.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-44340622
-  -OEChem-10062122013D
-
- 71 77  0     1  0  0  0  0  0999 V2000
-   -3.9154    0.8729   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9027   -1.4191    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0228   -2.2376    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2239   -0.5483   -0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2387    1.6945   -3.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8402    2.7419    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741    2.5705    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3110   -1.9500    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8962   -0.7116   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4545    2.5378   -2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7248    0.6267    0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1626   -2.0830   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2205    0.3852    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5607    0.6484    0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0709   -0.0440   -0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7101   -0.4422    1.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4506    0.1766    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1196   -1.0002    1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9423   -0.0025    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6728    1.0478    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2161    0.3500   -1.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5282    1.9874    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1678   -1.1870    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1299    2.2767    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0073    0.6556    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2149   -1.5659    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2885   -0.7006    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9651   -3.0017   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9689    1.4126   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5006    2.9981    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4391   -3.2631   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2616    1.3709    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7294   -0.8863    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2315    3.6319    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0907    4.3177    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7461    4.6318    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8385   -4.1142   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9323   -4.5620   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1681    0.8816   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3362   -5.4051   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0284   -5.6233   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6709    0.6181   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8711    2.3133   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9295   -0.8131   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7706    0.4348    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6067   -1.2319    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0869    0.9076    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1058   -0.5248   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0617    2.3434   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9675    1.0658   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1537   -2.0644   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2720    3.9167    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3397   -1.6502    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5341   -2.1083   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6471   -0.7635    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8234    5.1204    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4472    5.6659    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9110   -3.9840   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9978   -4.7426   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9846   -0.1673    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7792    0.1703   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7342    2.3733   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0238   -6.2455   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3317    3.5785    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3990   -6.6337   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1526    1.3077    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1513    0.7281   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8029    2.4887   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2741    3.0525   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8592   -0.8379    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2523    3.4557   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
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-  2 16  1  0  0  0  0
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-  3 18  1  0  0  0  0
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- 26 28  1  0  0  0  0
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- 28 31  1  0  0  0  0
- 28 37  2  0  0  0  0
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- 29 50  1  0  0  0  0
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- 34 36  2  0  0  0  0
- 34 52  1  0  0  0  0
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- 35 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 59  1  0  0  0  0
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- 39 61  1  0  0  0  0
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- 40 63  1  0  0  0  0
- 41 65  1  0  0  0  0
- 42 66  1  0  0  0  0
- 42 67  1  0  0  0  0
- 43 68  1  0  0  0  0
- 43 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340622
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-6
-23
-24
-15
-20
-12
-17
-10
-18
-9
-1
-16
-5
-14
-19
-7
-22
-21
-3
-8
-11
-13
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 -0.01
-21 0.28
-22 -0.15
-23 -0.05
-25 0.09
-26 -0.01
-27 0.09
-29 0.28
-3 -0.68
-30 0.08
-31 -0.15
-32 0.54
-33 0.54
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.27
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.28
-43 0.28
-5 -0.68
-51 0.27
-52 0.15
-53 0.4
-54 0.4
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.53
-60 0.36
-62 0.4
-63 0.15
-64 0.45
-65 0.15
-7 -0.57
-70 0.4
-71 0.4
-8 -0.57
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-27
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-1 9 donor
-5 11 17 20 22 24 rings
-5 12 23 26 28 31 rings
-5 13 25 27 32 33 rings
-6 1 15 16 18 19 21 rings
-6 17 20 23 25 26 27 rings
-6 22 24 30 34 35 36 rings
-6 28 31 37 38 40 41 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-33
-
-> <PUBCHEM_CONFORMER_ID>
-02A4958E00000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-173.816
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-137.541
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051696533888130083
-102385 1 17908709423183308889
-10906281 52 18337679611900872881
-1100329 8 18196372752035364569
-11062273 19 18051129195038080982
-11135926 11 18410854322542401997
-11136131 41 18263074419309761650
-11227688 84 18270667715572771935
-11513181 2 17842551851716605791
-11991303 11 18189335830742820774
-12440605 4 17983586204185647409
-12788726 201 18411415090552366656
-13140716 1 18125720334190115353
-1361 2 18341044233656968075
-13911987 19 18410006650421672941
-140371 6 18334585599075677953
-14068700 686 18340769221745765768
-14790565 3 18411989035764301600
-15131766 46 16445331225198973180
-15320467 1 18412543223530888387
-15439362 3 17617942427079538032
-15705408 1 17763186839413864942
-15890870 6 18409166631790363374
-18681886 176 18334572486303425992
-19311894 1 18198054992120951006
-19591789 44 18412824689774947443
-19611394 137 17899711329692454475
-20775438 99 17110672876022410333
-21133410 127 17827086096087668724
-21796203 349 17831335978694100945
-22223350 30 17841148071709883008
-22311459 1 18412826906943351712
-23559900 14 17764019173388584979
-283562 15 18272093742665841720
-3178227 256 18266755730351956307
-3383291 50 18341327868759219858
-350125 39 18411420609564086712
-3882209 13 17255083802882925051
-4394409 98 18334858333361574804
-5265222 85 18263648535665585260
-6004065 56 18340477976694571899
-6669772 16 18272656727512173774
-6700243 42 17480624781137763150
-9961470 85 17912353535515299528
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.3
-15.24
-6.65
-1.28
-11.11
-6.11
-0.76
--6.78
-5.08
-0.43
-0.28
--1.11
--0.72
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1822.62
-
-> <PUBCHEM_SHAPE_VOLUME>
-419.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL433841.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL433841.sdf
deleted file mode 100644
index 65ca13996215531ae7c528015d6fc2c859b34651..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL433841.sdf
+++ /dev/null
@@ -1,383 +0,0 @@
-44340903
-  -OEChem-10062122013D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -4.0884   -1.0232    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6288    1.0716   -2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0198    1.9461   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2261    0.2229   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7961   -1.6998    2.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3743   -2.6496    0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1712    1.9152    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2618   -6.0926   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7726    6.8058    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1559   -2.8360    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9724    0.6066   -2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7726   -0.7795   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2941    1.9570    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1519   -0.4361    0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4968   -0.6786    0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1423   -0.1402   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5263    0.1251   -1.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.5150   -0.3048    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9608    0.6520   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9045   -0.3019   -0.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6323   -1.1627    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4286   -0.5219    0.4924 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5350   -2.1454   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2743    1.0721    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1312   -2.4131    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9518   -0.7455    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0936    1.4767    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1911    0.6241    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8008    2.9174    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2980   -1.5401    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6081    3.1567    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2250   -1.4442    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4747   -3.1790   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6232    0.8352    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2705   -3.7709    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0257   -4.5001   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6746   -4.7936   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6384    4.0516    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1397    4.4553    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1258   -0.7459   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0979    5.3420    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2701    5.5387    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4279   -1.5393   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3684    0.6720   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1543    0.6955    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4485   -0.8058   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2654    0.7885   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9184   -1.2628   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4574    0.4067    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2542   -2.5163    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3396   -1.2106    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2474    1.9019   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5326   -3.0108   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3209   -4.0251    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9051    1.2176   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6913    1.9015   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4873    0.3530   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7480   -5.3048   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7123    3.9385    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2104    4.6068    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5984   -1.5716    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4905   -1.2977   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3597   -2.3556    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7642    6.1954    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1408   -1.0436    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8989   -1.6590   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4375    1.2219   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0267    1.2424   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7053   -6.1179    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7390    6.7621    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0057   -3.3056    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1178    1.5219   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 37  1  0  0  0  0
-  8 69  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 64  1  0  0  0  0
- 43 65  1  0  0  0  0
- 43 66  1  0  0  0  0
- 44 67  1  0  0  0  0
- 44 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44340903
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-20
-25
-22
-18
-14
-27
-9
-8
-4
-21
-16
-13
-19
-24
-12
-26
-15
-23
-11
-5
-10
-7
-1
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 -0.15
-42 0.08
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-69 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-108
-
-> <PUBCHEM_CONFORMER_ID>
-02A496A700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-164.4474
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.619
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 17763176247475891995
-10864689 126 18337942420659460789
-1100329 8 18267300009586584891
-12058002 1 17487089814023045051
-12788726 201 18263075540268741338
-13140716 1 17979908642311459952
-13911987 19 18335975390041245127
-140371 6 18342462568737787304
-14725015 67 18270389491653844402
-14790565 3 18411134697712241641
-14937079 2 18339359781500486161
-14955137 171 18336836393386617563
-15198563 99 18268431244001987580
-15320467 1 18195518195884451737
-15324884 4 17607218113090298173
-15439362 3 18195795500353524657
-15950262 2 15720229457850265396
-16087824 20 18339360752484965281
-16628084 112 18196086651812088022
-19311894 1 18340762732045647346
-19319366 153 17894624855895526274
-19611394 137 18115602563767454787
-20775438 99 17622683885841452774
-21133410 127 17466489528223949685
-21792961 116 18187926140755590282
-21796203 349 18047786877199193683
-22311459 1 18411696561766930938
-23559900 14 18270110357254955624
-23576562 1 18267577095655163957
-24771750 20 17902525014402415428
-283562 15 18269552728444325568
-3178227 256 18408895053062128043
-3383291 50 18411974746392887994
-5171179 24 17977667837729914986
-5265222 85 18261397801230909230
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.77
-7.86
-1.26
-8.8
-6.39
--0.35
--7.51
--3.56
--0.17
-1.45
--0.9
-0.09
-1.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1851.324
-
-> <PUBCHEM_SHAPE_VOLUME>
-429.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL433855.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL433855.sdf
deleted file mode 100644
index c75a9a0929b555d05914be2e6ba4dce5d6692348..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL433855.sdf
+++ /dev/null
@@ -1,357 +0,0 @@
-44355186
-  -OEChem-10062122013D
-
- 68 74  0     1  0  0  0  0  0999 V2000
-    4.2412   -0.4622    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5615    1.9439   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3038    0.5280   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5865   -1.4638    2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8531   -2.8801   -0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2018    1.5533   -0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7448   -5.0307   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0995    6.9334    0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0750   -3.0249    2.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6331    0.1313   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0205   -0.4679    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2111    2.1893    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8953   -0.7732   -0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2019   -1.1513   -0.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2951    0.3108    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.9950    0.6864   -1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7156   -0.1350   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4488    0.7184   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.5065   -0.4501    0.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.3167   -1.1093   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9525   -1.8463   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3084    1.2021    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5934   -2.2641   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6760   -0.8399   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0974    1.4538   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0811    0.4901   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6283   -0.3351    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9836    2.9122    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3840    3.3024    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8529   -1.6703   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0106   -2.7673   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5268    0.5432   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3613   -3.6520   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7272   -4.1242   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4236   -4.5617   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9530    3.9440    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7519    4.6461    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8468   -1.3893    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5752    5.2804    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2430    5.6241    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4986   -2.7986    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3599   -1.1956    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0924    1.1035    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8230   -0.0540   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7080    1.6695   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6413   -1.3914   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5028    0.5578    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6052   -0.2996    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2056    2.2489    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0375   -2.4922    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6435   -4.0323   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8907    2.6368   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0758   -0.3176   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2170   -5.6221   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0040    3.7152   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7949    4.9128    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6703   -0.3889   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3125   -1.3646    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5143   -0.6532    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3403    6.0529    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5850   -4.5622   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4263   -2.9352    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8712   -3.5637    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7851   -1.8947   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8649   -1.3452    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0628    6.9956    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8408   -3.9312    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5992    0.2130   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 52  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 58  1  0  0  0  0
-  5 30  2  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 40  1  0  0  0  0
-  8 66  1  0  0  0  0
-  9 41  1  0  0  0  0
-  9 67  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 68  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 57  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 43  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 27  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 31  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 33  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 36  1  0  0  0  0
- 29 37  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 50  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 51  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 54  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 55  1  0  0  0  0
- 37 40  2  0  0  0  0
- 37 56  1  0  0  0  0
- 38 41  1  0  0  0  0
- 38 42  1  0  0  0  0
- 38 59  1  0  0  0  0
- 39 40  1  0  0  0  0
- 39 60  1  0  0  0  0
- 41 62  1  0  0  0  0
- 41 63  1  0  0  0  0
- 42 64  1  0  0  0  0
- 42 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44355186
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-55
-1 -0.56
-10 -0.68
-11 -0.04
-12 -0.05
-13 -0.11
-14 -0.64
-15 0.54
-16 0.28
-17 -0.05
-18 0.28
-19 0.28
-2 -0.68
-20 -0.01
-21 -0.15
-22 -0.05
-24 0.09
-25 -0.01
-26 0.09
-27 0.28
-29 -0.15
-3 -0.68
-30 0.54
-31 -0.15
-32 0.54
-33 -0.15
-34 0.08
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.27
-39 -0.15
-4 -0.68
-40 0.08
-41 0.28
-42 0.28
-49 0.27
-5 -0.57
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-54 0.15
-55 0.15
-56 0.15
-57 0.36
-58 0.4
-6 -0.57
-60 0.15
-61 0.45
-66 0.45
-67 0.4
-68 0.4
-7 -0.53
-8 -0.53
-9 -0.68
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-26
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 cation
-1 12 cation
-1 12 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-1 9 donor
-5 1 15 16 18 19 rings
-5 11 17 20 21 23 rings
-5 12 22 25 28 29 rings
-5 13 24 26 30 32 rings
-6 17 20 22 24 25 26 rings
-6 21 23 31 33 34 35 rings
-6 28 29 36 37 39 40 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-209
-
-> <PUBCHEM_CONFORMER_ID>
-02A4CE7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-158.8052
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-132.443
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18051691036952704122
-10190108 129 18270138862794436051
-102385 1 17908144278739157854
-1100329 8 18196370552917442727
-11227688 84 18341601616958305919
-11445158 3 17969219125751853855
-11513181 2 17698147466296705270
-11963148 33 18335414716168374059
-12058002 1 17533245023150496406
-12788726 201 18335133155502158096
-13140716 1 18197492037618640121
-13617811 41 18410856568709928420
-13911987 19 18335709394216223284
-14068700 675 18059571451484475281
-14068700 686 18199178500147169370
-14394314 77 18268422602637589344
-14725015 67 18342452656507208120
-14790565 3 17835243720376327367
-14918310 93 17346055371560346687
-14955137 171 18338239370360757419
-15200665 1 17908700627776069609
-15320467 1 18411697703241359285
-15439362 3 17836366317285300173
-16087824 20 18339924806588054845
-16112460 7 18128266776944273480
-17492 89 18194118508644380622
-19301679 30 18338513023901965634
-19315092 285 16444444837715334802
-19319366 153 17822844420597358994
-19611394 137 18115878553986571267
-20642791 105 18337097957317657728
-21049683 271 18116440421708285141
-21796203 349 18119836804530749955
-22311459 1 18339922718785088535
-23558518 356 18047475517592207698
-23559900 14 17550654527388435554
-24180151 248 18128837265034986318
-24771293 8 17914883464868439120
-24771750 20 18044945820736975597
-3178227 256 18266752453023052699
-4144715 1 17978793403094103706
-469060 322 18341061747721237912
-5104073 3 18267864986854929643
-9961470 85 17692236453706613928
-9962374 69 18267298911157073483
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-785.72
-14.31
-7.95
-1.1
-6.97
-9.92
--0.32
--10.87
--3.38
-0.4
--0.97
--0.8
--0.4
-0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1779.008
-
-> <PUBCHEM_SHAPE_VOLUME>
-411.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL434037.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL434037.sdf
deleted file mode 100644
index 07bc66205af83fee9624b44507fc1782f94acb39..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL434037.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-44352790
-  -OEChem-10062122013D
-
- 75 82  0     1  0  0  0  0  0999 V2000
-    0.0517    1.8623   -2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3429    1.2028   -1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7663    1.2807    1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7196   -4.7794    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0612   -1.8282    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7584   -0.6852    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6673   -0.1502   -1.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5051    1.7541   -0.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4354    1.7718    0.8757 N   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5870   -3.5867    0.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0945    1.0648   -2.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1590    1.9248   -1.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6059    2.6017   -1.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.6459    2.6484   -0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.3812    3.4085   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5209   -0.5043   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5617    0.4037   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7740   -1.8855   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6003    0.7376   -3.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7146   -0.1870    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3643   -1.3765   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6939    2.1832   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5290   -2.4091   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4329    1.0682    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9247   -2.4106    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9311   -1.5312    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6855   -1.6960   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1878    3.4982   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0712   -3.7190   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3430   -3.7484    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0122   -2.2802    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0202    2.5385    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6751    1.3399    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4836    2.0515   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1730   -2.9991   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3730   -4.0050   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4160    3.7130    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1528    2.6474    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6657    0.1363    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8653    0.0213    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1619   -0.0242    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8786    1.2199    3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7485   -1.2728    3.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4200    2.7222   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2524    3.3334   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3892    3.4045    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7162    4.2419   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1169    3.9008    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9246    0.0376   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6179    1.6445   -4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6089    0.3247   -3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3627   -0.9471   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6246    4.3491   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4838   -4.5354   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0237    1.9139    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6664    3.4022    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0157    2.8791    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2834    0.5371    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3604    1.4272   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6262    2.5350   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4245    2.8016   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1370   -4.3530    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1910   -3.2189   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7571   -5.0172   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7952    4.7258    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1081    2.8256    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0314   -0.2027    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3351    0.9177    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1256   -0.8212    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7039    1.1432    4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9442    1.2811    4.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9967    2.1675    3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5924   -1.3841    4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8271   -1.2846    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7292   -2.1551    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5 31  2  0  0  0  0
-  6 39  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 62  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 44  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 27  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 28  2  0  0  0  0
- 23 29  2  0  0  0  0
- 24 33  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 37  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 36  1  0  0  0  0
- 29 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 65  1  0  0  0  0
- 38 66  1  0  0  0  0
- 39 40  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 42  1  0  0  0  0
- 40 43  1  0  0  0  0
- 41 67  1  0  0  0  0
- 41 68  1  0  0  0  0
- 41 69  1  0  0  0  0
- 42 70  1  0  0  0  0
- 42 71  1  0  0  0  0
- 42 72  1  0  0  0  0
- 43 73  1  0  0  0  0
- 43 74  1  0  0  0  0
- 43 75  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352790
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.56
-10 -0.49
-11 0.54
-12 0.28
-13 0.54
-14 0.27
-16 -0.05
-17 -0.05
-18 -0.01
-2 -0.56
-20 -0.01
-21 -0.15
-22 -0.15
-25 0.09
-26 0.09
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.05
-30 0.54
-31 0.54
-32 0.27
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.66
-4 -0.57
-40 0.06
-5 -0.57
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-6 -0.57
-62 0.37
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.04
-8 -0.04
-9 -0.64
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-4 40 41 42 43 hydrophobe
-5 10 25 26 30 31 rings
-5 7 16 18 21 23 rings
-5 8 17 20 22 24 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 20 25 26 rings
-6 21 23 27 29 35 36 rings
-6 22 24 28 33 37 38 rings
-7 1 7 8 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-43
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C51600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-179.2247
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.391
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 17699568353005180584
-1100329 8 18267563746453897334
-11115154 58 17054978605330193103
-11421498 54 17699287981888461286
-11828532 37 16373279137630768091
-12156800 1 17767364175902481073
-12422481 6 18115317785754904865
-12788726 201 17488743522877929735
-13140716 1 18265873861775618350
-13583140 156 18188493449931895354
-13965767 371 18198650819963938619
-14020679 6 17469606213395216721
-14028597 1 17840877587882023283
-14790565 3 17829594408057933532
-14955137 171 18124331410871440438
-15484559 13 12482513325852414905
-20764821 26 18336529574287960446
-21796203 349 17979941331898231386
-3380486 145 18260821639636111117
-392239 28 18270394035545114480
-4112364 45 17843708585879787241
-4616759 239 17190363726942384568
-469060 322 18118672459976319460
-50150288 127 17632292436552817543
-563151 74 18412545401164132561
-57527306 92 13665247121710246657
-57527585 103 17168136853792339090
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-829.78
-8.75
-5.65
-3.25
-3.93
-4.15
--1.38
--2.58
--6.21
-3.01
-0.46
--5.45
--0.95
--1.68
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1884.07
-
-> <PUBCHEM_SHAPE_VOLUME>
-431.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL434415.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL434415.sdf
deleted file mode 100644
index 34283b1868769c3bb5b429c84bea3144a8227520..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL434415.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-44353112
-  -OEChem-10062122013D
-
- 71 79  0     1  0  0  0  0  0999 V2000
-   -0.5637   -0.5162    2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5360    0.0897   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0478   -0.7420   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0218    1.2912    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9273   -1.5683    0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6725   -1.6730   -0.2826 N   0  0  3  0  0  0  0  0  0  0  0  0
-    5.7390    1.5762   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1009    0.5681    1.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.1432    0.1307    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.6735   -1.2617    0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.3077   -1.7061    1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.5034   -2.2402    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2784    0.8675    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7061   -0.4916    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2661    1.8267    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0630   -0.6919   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0733    2.6448    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8129    1.3514    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7676   -2.6380    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4028    3.0006    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5844    1.6199   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9858    0.2941   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0281   -2.1593   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6808    2.5214   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9476    3.6170    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3685    0.2542   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5089   -4.0211    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6713    4.3544   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4296   -2.8853   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8504   -0.9393   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9949   -3.1320   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5088    0.1585   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6422    4.9379    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6545    5.3085   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4937   -4.9367    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7227   -4.4991   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4002   -0.2245    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4742   -0.9232   -1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5742    0.5065    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6479   -0.1923   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1979    0.5225   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9293    0.8939    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1021   -1.2770    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0855   -2.4443    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8161   -3.1885    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1444   -2.4856   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4375    0.6791    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4699    2.1453    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0846    1.7942    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4250    3.0566   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0152    3.2046   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9819    3.3649    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5511   -4.3853    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6739    4.6588   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1988   -3.7359   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6307   -2.7738   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3207   -3.2232   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9701   -2.8366   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6580    1.8484   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0098    0.6791   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3632    0.7945   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7503   -0.8095   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4356    5.6804    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8779    6.3387   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2927   -6.0017    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4830   -5.2211   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9580   -0.2219    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0698   -1.4469   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0045    1.0606    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1313   -0.1752   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1116    1.0920   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 26  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 59  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 28  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 33  1  0  0  0  0
- 25 52  1  0  0  0  0
- 27 35  1  0  0  0  0
- 27 53  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 37  2  0  0  0  0
- 30 38  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 39  1  0  0  0  0
- 37 67  1  0  0  0  0
- 38 40  2  0  0  0  0
- 38 68  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 69  1  0  0  0  0
- 40 41  1  0  0  0  0
- 40 70  1  0  0  0  0
- 41 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44353112
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-2
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-51
-1 -0.56
-10 0.37
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-17 -0.15
-19 -0.15
-2 -0.56
-21 -0.14
-22 0.09
-24 0.44
-25 -0.15
-26 0.54
-27 -0.15
-28 -0.15
-29 0.37
-3 -0.57
-30 0.1
-31 -0.15
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.04
-40 -0.15
-41 -0.15
-5 -0.04
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-59 0.37
-6 -0.84
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-71 0.15
-8 0.54
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 cation
-1 7 donor
-5 4 13 15 17 20 rings
-5 5 14 16 19 23 rings
-5 7 21 22 24 26 rings
-6 1 8 9 10 11 12 rings
-6 13 14 15 16 21 22 rings
-6 17 20 25 28 33 34 rings
-6 19 23 27 31 35 36 rings
-6 30 37 38 39 40 41 rings
-7 1 4 5 8 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-41
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C65800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-211.2278
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18410012147695059124
-10675989 125 18409168827056565560
-11115154 58 17846780715935928353
-11135609 187 18266181806562167712
-11135926 11 18410578400499482034
-11445158 3 17321028472746835249
-11513181 2 18053111614312420830
-11621639 179 18043231485147555773
-12788726 201 18335134241854804681
-1361 2 18339360876373780920
-13636023 51 13757782784844547362
-13911987 19 18190194549608573876
-14068700 675 17989205957938067929
-14415360 78 18120928675116976140
-14681490 219 18409729526046470197
-15183329 4 18412822495790347077
-15274700 232 16754943360957057367
-15276724 80 18265618693632104389
-15328829 1 17774463624047007979
-15351339 4 18189043210341482873
-15420108 30 17697060058135611569
-15439362 3 17979354492699172036
-15444296 8 17838904724191746670
-15484559 13 18340481261743693054
-15840311 113 18189061898403570765
-15927050 60 17833563301895684996
-15950262 2 15430892079969378332
-16628084 112 18121223082677343283
-20775438 99 17834350654430314253
-23559900 14 18268707397497828713
-24771293 8 18128809936327153008
-24771750 20 17899710247307571117
-3388396 114 18338244778120261564
-3882209 13 17972860481231466162
-4353968 344 18341057299311427798
-4394409 98 18044672020940584980
-463206 1 18338236071662954566
-6004065 56 18268424818477067920
-70251023 43 18192994816181735042
-9961470 85 17766839812421758368
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-806.23
-12.8
-6.39
-1.49
-14.51
-2.37
--0.21
--3.44
-6.99
--6.83
--0.03
-1.45
--0.02
--1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1861.254
-
-> <PUBCHEM_SHAPE_VOLUME>
-411.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL435191.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL435191.sdf
deleted file mode 100644
index 051c034ffce0f019f3f9bde66850ec1448ea9627..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL435191.sdf
+++ /dev/null
@@ -1,365 +0,0 @@
-9808998
-  -OEChem-10062122013D
-
- 72 78  0     1  0  0  0  0  0999 V2000
-   -3.8444    0.9777   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3853   -1.5602    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5372    1.3028    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5966   -1.7931   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2386    2.2166   -2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4633    2.4560    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2270   -2.1159    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8286    5.4209    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7637   -6.9188   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6992    2.2913    1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2288    1.4166   -2.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7087    0.6730    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2501   -2.0676   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2259    0.2328    0.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5772    0.4439    0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0437    0.0760   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6949   -0.2167    1.2990 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4520    0.1784    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2209   -0.0513    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -5.7831   -0.3920   -0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.7042    1.0162    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0799    0.3909   -1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.4602    2.0333    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2213   -1.2007    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0511    2.2775    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0235    0.5779    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1465   -1.6273    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2529   -0.7939    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8421   -3.0612    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9458    1.5379   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5716   -3.2769   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3048    1.2546    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3938    3.0809    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6864   -1.0281    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3621    3.6267    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9335    4.3928    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5772    4.6636    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6729   -4.2076    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1143   -4.5650   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0540    1.2916   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1215   -5.4874   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2510   -5.6613   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5349    1.6186   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8203    0.5768   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9697   -0.7570   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2767    0.4378    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6861   -0.6878    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8638   -0.2127   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8442   -0.2702   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8913    1.1681   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1527    2.2604   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2403   -2.0063    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4649    2.9256    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4132    3.8780    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7475   -1.7090    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5054    1.3902    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0742   -2.2656    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2249    5.6884    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7501   -4.1123    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1877   -4.7053   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7383    0.9032    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5457    2.2620   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8067    2.9430   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7889   -6.3459   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3465    6.2608    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9112    2.2752   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1454    0.7086   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3948   -0.3550   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7653    0.3441   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0336   -7.5611   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6479    2.4810    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0769    0.9226   -3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 55  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 56  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 57  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 63  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 70  1  0  0  0  0
- 10 43  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 72  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 61  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 26  2  0  0  0  0
- 22 30  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 33  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 35  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 32  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 38  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 39  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 53  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 54  1  0  0  0  0
- 36 37  1  0  0  0  0
- 37 58  1  0  0  0  0
- 38 41  2  0  0  0  0
- 38 59  1  0  0  0  0
- 39 42  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 44  1  0  0  0  0
- 40 62  1  0  0  0  0
- 41 42  1  0  0  0  0
- 41 64  1  0  0  0  0
- 43 66  1  0  0  0  0
- 43 67  1  0  0  0  0
- 44 68  1  0  0  0  0
- 44 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9808998
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-8
-5
-6
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.68
-11 -0.68
-12 -0.04
-13 -0.05
-14 -0.11
-15 -0.64
-16 0.54
-17 0.28
-18 -0.05
-19 0.28
-2 -0.68
-20 0.28
-21 -0.01
-22 0.28
-23 -0.15
-24 -0.05
-26 0.09
-27 -0.01
-28 0.09
-3 -0.68
-30 0.28
-31 -0.15
-32 0.54
-33 -0.15
-34 0.54
-35 -0.15
-36 0.08
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.68
-40 0.27
-41 -0.15
-42 0.08
-43 0.28
-44 0.28
-5 -0.68
-52 0.27
-53 0.15
-54 0.15
-55 0.4
-56 0.4
-57 0.4
-58 0.15
-59 0.15
-6 -0.57
-60 0.15
-61 0.36
-63 0.4
-64 0.15
-65 0.45
-7 -0.57
-70 0.45
-71 0.4
-72 0.4
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-28
-1 1 acceptor
-1 10 acceptor
-1 10 donor
-1 11 acceptor
-1 11 donor
-1 12 cation
-1 13 cation
-1 13 donor
-1 15 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 12 18 21 23 25 rings
-5 13 24 27 29 31 rings
-5 14 26 28 32 34 rings
-6 1 16 17 19 20 22 rings
-6 18 21 24 26 27 28 rings
-6 23 25 33 35 36 37 rings
-6 29 31 38 39 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-128
-
-> <PUBCHEM_CONFORMER_ID>
-0095AC6600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-168.978
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-142.607
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18196400059896661185
-102385 1 17834961871289160049
-10290309 65 18408888399477466539
-1100329 8 18195246839206885096
-11135926 11 18338234860761388061
-11136131 41 18261665966415660978
-11227688 84 18341879776615987279
-11991303 11 18188497998540106358
-12058002 1 17388853840196429913
-12440605 4 18054234224406677585
-12758862 11 18129945702427547648
-13911987 19 18408597067956578093
-140371 6 18189065222217718689
-14068700 686 18338801095916202960
-14705955 166 12974150948393387678
-14790565 3 18339368470266337456
-15082195 135 18049429349406755700
-15320467 1 18339640143573875163
-15890870 6 18408598175657090205
-19311894 1 18196093463514012138
-20775438 99 16903796886081363479
-21133410 127 17681845003883927516
-21796203 349 17685534152687302571
-22311459 1 18411699929000218032
-23516275 137 16557655004534811030
-23559900 14 17691117137309052282
-283562 15 18343304730051687457
-3103668 31 18120933068852857958
-3383291 50 18339645641527620560
-3882209 13 17109843792884387275
-3886686 26 17550069968943099745
-4394409 98 18333730225894354540
-563151 97 18340484444098103197
-6058803 2 17624686861226247137
-6669772 16 18342744001023821142
-9961470 85 17983567800066758648
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-821.01
-14.3
-7.88
-1.34
-12.44
-9.71
-0.86
--10.94
-3.75
--1.53
-0
--0.59
--0.78
-0.37
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1854.036
-
-> <PUBCHEM_SHAPE_VOLUME>
-428.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL435809.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL435809.sdf
deleted file mode 100644
index 499fcb0c7c5aa1854acb3fd3797ec32b6f4e9251..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL435809.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-44352842
-  -OEChem-10062122013D
-
- 76 84  0     1  0  0  0  0  0999 V2000
-    0.9072   -0.0109    2.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5625    0.6355   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4087   -2.0885   -1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7536    1.6190    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8190   -0.2101   -2.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8266   -1.0679   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5900    1.5073    0.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7550   -1.4883    0.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8693   -0.4819    0.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6444    0.2242   -2.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4849    1.1268    1.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.8394    0.9054    1.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7160   -1.2662    1.9512 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.5974   -0.2868    1.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.7179   -1.5278    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6008    0.7594    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6745   -0.6645    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6646    1.4105   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8064   -1.2291   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8757    2.7802    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2424    2.1298    2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2278   -2.7529    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1349    2.7657   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7784    0.8546   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8366   -0.5302   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4320   -2.6366   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9272    1.4212   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1257    3.9737    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0331   -0.9458   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6803   -4.0170    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6341    3.9860   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0675   -1.7799    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0392   -3.8415   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8613    0.5139    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6956    0.8895   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6500    5.1524   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8970    5.1648   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3169   -5.1718    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4825   -5.0869   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1411    0.2356    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1948   -0.3335    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3006    0.5413   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4077   -0.5972    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5134    0.2776   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5670   -0.2918   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8314   -0.5674   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4073    1.8399    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9265   -1.9891    2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8174   -0.0917    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1355   -2.3381    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6421   -1.9160    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1877    2.4133    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3746    1.6744    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2709    3.0421    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6090    1.9490   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5763    2.0425   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1312    4.0031    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7668   -4.1054    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5916    4.0098   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3567   -1.9391   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0558   -1.8732   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0075   -2.5811    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9510   -3.8245   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5049    0.2351   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2973    1.2094   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3128    1.7210   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2599   -0.0113   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0671    6.0683   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2923    6.0879   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8931   -6.1448    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9700   -5.9930   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0805   -0.5758    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4965    0.9936   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2161   -1.0413    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5951    0.5330   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6762   -0.3999   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 34  2  0  0  0  0
-  5 46  1  0  0  0  0
-  5 76  1  0  0  0  0
-  6 46  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 22  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 47  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 52  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 30  2  0  0  0  0
- 23 31  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 27  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 33  2  0  0  0  0
- 27 55  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 36  1  0  0  0  0
- 28 57  1  0  0  0  0
- 30 38  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 39  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 40  1  0  0  0  0
- 35 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 38 39  2  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  1  0  0  0  0
- 41 72  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 73  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 74  1  0  0  0  0
- 44 45  1  0  0  0  0
- 44 75  1  0  0  0  0
- 45 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352842
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-6
-3
-7
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.56
-10 -0.73
-11 0.54
-12 0.28
-13 0.54
-14 0.3
-16 -0.05
-17 -0.05
-18 -0.01
-19 -0.01
-2 -0.56
-20 -0.15
-22 -0.15
-24 -0.14
-25 0.09
-27 0.44
-28 -0.15
-29 0.54
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.3
-33 -0.15
-34 0.54
-35 0.28
-36 -0.15
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.57
-40 0.09
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.09
-46 0.63
-5 -0.65
-57 0.15
-58 0.15
-59 0.15
-6 -0.57
-63 0.15
-64 0.37
-68 0.15
-69 0.15
-7 -0.04
-70 0.15
-71 0.15
-72 0.15
-73 0.15
-74 0.15
-75 0.15
-76 0.5
-8 -0.04
-9 -0.66
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-19
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 cation
-3 5 6 46 anion
-5 10 24 25 27 29 rings
-5 7 16 18 20 23 rings
-5 8 17 19 22 26 rings
-6 1 11 12 13 14 15 rings
-6 16 17 18 19 24 25 rings
-6 20 23 28 31 36 37 rings
-6 22 26 30 33 38 39 rings
-6 40 41 42 43 44 45 rings
-7 1 7 8 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C54A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-216.1887
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-97.442
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17897147054175820885
-10622 236 18056477253749048083
-10675989 125 18339368560060354616
-10693767 8 18201446814094764646
-10930396 42 18340192065623222136
-11115154 58 17989214715930279401
-11181472 205 18410853219595994237
-12047536 79 7853039151003244023
-1361 2 18410582807510110522
-13911987 19 18117871917739576268
-14068700 675 18059863814245648512
-14117953 113 18410018754409723940
-14415360 78 18192714664524606100
-15082195 135 18410571803688412483
-15324884 4 17536338147123404080
-15439362 3 18122915493166670852
-15444296 8 17477501806741942990
-15484559 13 18410293627531668326
-15950262 2 15142962965930255902
-19319366 153 18200026377582336328
-21133410 127 17250625742340620828
-21133410 171 17391047267353105106
-22121540 332 17386266749930052469
-23522609 53 17845114955941310361
-23559900 14 18339929323774844649
-24771750 20 17899717913534050468
-255183 451 18198905816525785479
-3388396 114 18120678863493155182
-3504750 166 16459942179200633218
-3882209 13 17827066313378261922
-3918712 181 15936682731931312541
-4066623 53 17968652710318895652
-42767 46 17132110247892642047
-4353968 344 18050864221985124670
-45266715 3 18200872980846981688
-46194498 28 18261664914005286509
-57527452 28 15913058599200318068
-6004065 56 18411425033670610280
-9831232 110 18338220593465807839
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-891.52
-19.47
-5.97
-2.12
-52.87
-0.08
--0.13
--5.28
-17.78
--12.22
--0.12
-1.27
-0.26
--0.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2048.586
-
-> <PUBCHEM_SHAPE_VOLUME>
-456.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL435868.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL435868.sdf
deleted file mode 100644
index 24417daa77e3b9aec320dd7aa0f65196f0e84892..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL435868.sdf
+++ /dev/null
@@ -1,381 +0,0 @@
-44375765
-  -OEChem-10062122013D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-    5.2579   -1.1086   -1.1777 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5534    1.5936   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4826    0.7834   -2.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4064    0.2226    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3697   -1.3295    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6374    0.7246   -1.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8492   -0.6623   -1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8569   -0.1586    0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6056   -0.4082    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7625   -1.0913    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1363   -2.6047    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4804   -2.4828    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7394   -1.0219    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3715    0.9929    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6977   -1.2312   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0447   -0.4758   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4868   -3.8442    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2421   -3.6538   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9998    1.9172    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1259   -0.8605    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4263    3.1770    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2886   -4.9918    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6321   -4.9006    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3094    0.4092   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2007   -0.6180    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5223    2.9239   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2441    0.1490   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6037    4.5013    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3173    3.9051   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1819    5.5101    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1244    5.2147   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7914   -0.5807   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0103   -1.6731    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7984    0.0028    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3690   -0.6158   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6610   -2.2747   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5307   -3.9282    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2902   -3.6031   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7750    1.7189    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4546   -1.4805    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1628    0.1899    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1648   -5.9705    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2145   -5.8072    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3778   -1.1950    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1088    1.3221   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3323    4.7460    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0464    3.6680   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0547    6.5382    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7195    6.0179   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7832   -0.3857   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7310   -1.0025   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8273    0.1004    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 27  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 13  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 50  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8 32  2  0  0  0  0
-  8 52  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 28  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44375765
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-84
-41
-96
-98
-99
-88
-23
-9
-53
-63
-93
-71
-14
-38
-72
-90
-33
-11
-4
-30
-2
-57
-22
-49
-86
-62
-35
-40
-78
-46
-92
-43
-21
-95
-39
-12
-58
-19
-42
-79
-6
-64
-26
-77
-7
-85
-13
-20
-29
-15
-27
-28
-69
-82
-65
-67
-76
-24
-37
-74
-91
-89
-17
-97
-60
-44
-18
-73
-56
-50
-83
-94
-70
-45
-80
-8
-68
-59
-81
-5
-87
-55
-36
-75
-10
-16
-66
-48
-31
-25
-61
-3
-52
-32
-51
-47
-54
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.37
-10 -0.05
-11 -0.15
-13 0.26
-14 0.14
-16 0.06
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.28
-20 0.23
-22 -0.15
-23 -0.15
-24 0.62
-25 -0.14
-26 0.14
-27 0.62
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.64
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 0.05
-50 0.4
-51 0.4
-52 0.4
-6 -0.49
-7 -0.85
-8 -0.85
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 donor
-1 8 donor
-3 7 8 32 cation
-5 2 14 19 21 26 rings
-5 5 9 10 11 12 rings
-5 6 16 24 25 27 rings
-6 11 12 17 18 22 23 rings
-6 21 26 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A51ED500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.0045
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.204
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18052841164648517633
-10190206 1 18265626377507841238
-102385 1 17834112322426166019
-10871710 139 18196376918154024768
-10930396 42 18195780000174224280
-1100329 8 18337953505621755763
-12058002 1 17486529033107391891
-12788726 201 18339357445042980242
-13149001 5 18337945817841389887
-13617811 41 18337946801647337626
-13911987 19 18335132047289981735
-140371 6 18341344344195699404
-14790565 3 18410297969389936433
-14955137 171 18410299112083196611
-15198563 99 18268714909301294924
-15439362 3 18267578199193778697
-15775530 1 17833552670912585039
-20600515 1 18200612357419242168
-20775438 99 17333893910112251191
-21049683 271 18259988176111488437
-22122407 14 15503245331282727702
-22311459 1 18265330797252999171
-23558518 356 17398385330747281435
-23559900 14 18269834384321501976
-24180151 248 17840601296540494727
-266924 87 18123185697483863398
-283562 15 18268149751686339672
-3178227 256 18336559274229769571
-350125 39 18120087545038293203
-4394409 98 18260551078514106980
-469060 322 18267308625576090729
-484989 97 18190738829540249151
-5171179 24 18051415372581630394
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-624.86
-11.24
-7.78
-1.23
-19.22
-5.07
--0.36
--4.68
--4.73
--0.72
-2.27
--0.08
-0.47
-0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1383.094
-
-> <PUBCHEM_SHAPE_VOLUME>
-340.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL436137.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL436137.sdf
deleted file mode 100644
index 26007c08583a634eca9bd9a9a2f08fd282b5ea30..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL436137.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-11719421
-  -OEChem-10062122013D
-
- 65 69  0     0  0  0  0  0  0999 V2000
-   -5.5948    0.9602    0.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0760   -1.4115   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6337    2.9145   -0.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7919    1.1287   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9078    2.6060   -0.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6621    3.1248   -1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7312   -2.6368    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5359   -1.4211   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6621   -3.6695   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8464   -2.8703   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5671   -0.2177    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0471   -0.2285    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3722    1.4417    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9540   -1.0072    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6165   -0.4573    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4367   -1.7374   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7720   -0.8117    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2623   -0.6548    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1237    2.8087    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3932    0.5583    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5451   -1.1998    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0318    0.6243   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3949    0.8229   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1150    1.3721   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8919    2.4186   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8794    3.2988    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1488    1.0483   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7266   -2.2675   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0619   -1.3418    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5974   -1.9719   -2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2982   -0.0374    2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1273   -1.4813    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5393   -2.0698    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6628    2.3654   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6883   -2.9371    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9345   -2.5511    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9079   -0.7359   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0032   -1.1596    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1683   -4.1967   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9769   -4.4168    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7909   -3.1960   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9244   -3.0048   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9580   -0.1123    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8978    0.6778   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6866   -0.2967   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6654   -1.0772    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7051   -2.2005    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8901    3.4973    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5448   -0.5162    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2321    1.4110   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6915    4.3686    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4228    0.3325   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1156   -2.8374   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7094   -1.1980    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3241   -1.0234   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6906   -2.5299   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1322   -2.5610   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4211   -0.5134    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0544    0.9930    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0661    0.0171    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4662   -2.4479    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6198   -0.9612    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4072   -1.6828    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5437   -2.4826    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6351    3.8956   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 34  1  0  0  0  0
-  3 65  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 34  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5 24  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 29  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 27  2  0  0  0  0
- 20 49  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 50  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 61  1  0  0  0  0
- 32 62  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11719421
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-9
-38
-26
-19
-34
-44
-11
-29
-3
-27
-25
-28
-39
-46
-10
-35
-7
-6
-36
-20
-18
-37
-42
-45
-13
-24
-16
-41
-48
-47
-4
-30
-22
-32
-43
-31
-14
-23
-5
-21
-17
-15
-12
-40
-8
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.36
-11 0.27
-12 0.28
-13 0.08
-16 -0.14
-17 -0.14
-18 -0.14
-19 -0.15
-2 -0.81
-20 -0.15
-21 -0.15
-22 0.31
-23 -0.15
-24 0.31
-25 0.1
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.6
-30 0.14
-31 0.14
-32 0.14
-33 -0.15
-34 0.72
-4 -0.62
-47 0.15
-48 0.15
-49 0.15
-5 -0.31
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.31
-64 0.15
-65 0.4
-7 0.27
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 cation
-1 3 donor
-4 3 4 6 34 cation
-5 2 7 8 9 10 rings
-6 13 19 20 25 26 27 rings
-6 14 16 17 28 29 33 rings
-6 15 18 21 22 23 24 rings
-6 4 5 6 22 24 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00B2D2FD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.8444
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.71
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18410009953041332467
-10258705 36 17914908530461973662
-10669705 251 18201728327130140879
-11135609 99 18411135879218398127
-11409948 8 18200863059825553560
-11607047 74 18266741479698843420
-11963148 33 18116431441084877194
-12559416 138 18339065004831056271
-13383668 362 18128526248909255592
-13692114 37 18335136505909569154
-14068700 675 18408325475563088665
-14359421 15 18040147423434648627
-15198563 99 16588291788732141253
-15392192 104 17988924496816286892
-16126227 98 9583523110179949987
-16991971 28 18334581239077042234
-19301676 85 18189902088322311067
-19841028 212 18334573594567946953
-20028762 73 18410014312453690834
-20105231 36 18201162045405665190
-2026 5 18336264561837129347
-208703 8 18411979178930116103
-20982279 24 17751370689526970203
-21130935 74 18199468762674525146
-21267235 1 18334865978208143024
-212700 22 18340199787379028687
-22002106 203 18412537739068797267
-23522609 53 17681872555956686756
-23528940 14 18337666426525717962
-23569943 247 17620765981840967978
-25242607 90 18341326769294954347
-3383291 50 18409450280258467963
-3711267 37 9367343782162298579
-397830 11 18201708545286215672
-406291 66 18410013256434801583
-4461854 278 17846778533217446911
-474113 269 18411696613416756301
-4756088 132 17540808400657188051
-4760202 70 18187091680724644004
-5028188 123 18268721524183283644
-54039377 194 18410575093733341143
-5718773 13 18411139156357611365
-6201320 221 15937511690272502050
-9962374 69 18335424585901986357
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.93
-32.19
-4.09
-1.29
-44.05
-0.88
--0.08
--39.17
--0.52
-6.32
-1
--2.71
--0.32
--0.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1462.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-366.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL436817.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL436817.sdf
deleted file mode 100644
index 877096c327b16e59db20bd0f2c600ad4e9c79f1f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL436817.sdf
+++ /dev/null
@@ -1,483 +0,0 @@
-17759555
-  -OEChem-10062122013D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-   -5.2445   -1.2963    1.4326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0805    1.4442    2.8053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.1050    1.6935    0.6546 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1931   -3.4666   -0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1027    1.5173   -1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8085    1.2129    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1738   -2.3375   -0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8475   -3.5722    1.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0718    4.9293   -0.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9148    0.1447   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3540    1.4030   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8460   -2.2788   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1606    0.0952    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2666   -1.0420   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0696   -3.4765   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0728   -2.3350    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7172   -1.1550    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0192    2.5564   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2570   -3.3435   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2159    1.5628   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2331    2.4077    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4661    1.4896    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2771    1.6803   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6940   -4.0927    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1093   -2.5163    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7778    1.5338    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5886    1.7245   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4962    3.8662   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8390    1.6512    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3150   -0.9762   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1104   -2.7583   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1695   -4.4549   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6313   -4.3476   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5294   -3.2998    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1954    1.5703   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8102    3.2653    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1649   -1.5946   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6479    1.3968    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0964    1.7373   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2379   -4.9803    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9485   -1.8465    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4151    1.8150   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 13  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  2  0  0  0  0
-  9 28  3  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 34  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 24  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-17759555
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-170
-143
-114
-10
-206
-163
-5
-196
-46
-184
-203
-107
-166
-193
-84
-76
-208
-66
-217
-17
-228
-223
-36
-100
-97
-145
-204
-6
-186
-104
-226
-105
-148
-38
-159
-99
-40
-147
-82
-205
-24
-213
-131
-43
-85
-202
-58
-153
-221
-28
-150
-44
-216
-51
-225
-113
-194
-135
-134
-91
-2
-98
-103
-177
-83
-22
-96
-222
-156
-183
-89
-53
-8
-144
-162
-229
-48
-23
-64
-30
-173
-74
-171
-75
-129
-180
-167
-161
-80
-214
-57
-209
-111
-138
-181
-67
-25
-152
-192
-32
-12
-132
-136
-174
-218
-191
-142
-15
-49
-78
-45
-197
-151
-130
-59
-189
-139
-140
-200
-13
-164
-169
-201
-33
-165
-11
-94
-71
-34
-198
-93
-31
-220
-39
-155
-146
-219
-182
-16
-92
-90
-73
-224
-207
-70
-27
-35
-68
-54
-123
-149
-125
-212
-14
-141
-195
-117
-119
-21
-86
-19
-95
-7
-37
-178
-63
-137
-61
-110
-26
-3
-81
-133
-101
-65
-211
-157
-88
-77
-168
-79
-18
-199
-87
-190
-121
-118
-20
-41
-210
-188
-172
-72
-4
-102
-185
-120
-56
-115
-124
-160
-127
-109
-29
-179
-69
-158
-116
-42
-122
-62
-60
-52
-175
-9
-106
-126
-187
-50
-112
-227
-55
-47
-154
-215
-176
-128
-108
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-11 0.1
-12 0.1
-13 0.31
-14 -0.15
-15 0.55
-16 -0.15
-17 0.18
-18 0.07
-19 -0.33
-2 -0.18
-20 0.1
-21 0.16
-22 -0.15
-23 -0.15
-24 0.08
-25 0.04
-26 0.18
-27 -0.15
-28 0.48
-29 0.19
-3 -0.19
-30 0.15
-33 0.4
-34 0.15
-35 0.4
-36 0.15
-37 0.27
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-5 -0.6
-6 -0.62
-7 0.03
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 9 acceptor
-3 7 8 25 cation
-5 7 8 19 24 25 rings
-6 10 12 13 14 16 17 rings
-6 20 22 23 26 27 29 rings
-6 6 10 11 13 18 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-010EFD4300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.5191
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.928
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18271536295509264969
-10675989 125 17332791156190205279
-1100329 8 17762344613332920409
-11578080 2 17241044297763290559
-12156800 1 15434584274391570658
-12166972 35 12318642954503857256
-12422481 6 18122313858764049138
-12553582 1 18192710266113746773
-12788726 201 16757760923811009415
-13122387 1 18050569534506920662
-13140716 1 18265906757077662145
-14178342 30 18197493132888067598
-14725015 67 17902230010404569059
-150020 26 18126559012280178978
-15420108 30 18059027176223462919
-19301679 30 18261126166693836353
-19319366 153 17171797291727135448
-20028762 73 17695643122818413071
-20600515 1 17045934021983059829
-20642791 178 17542525837634300092
-20905425 154 18341062842911355366
-21796203 349 17539724655383934864
-23559900 14 18336829667489320605
-338550 245 18335707186924714606
-350125 39 18339653243324276711
-445580 8 18190732240221134114
-5265222 85 18267594671036411196
-56638632 10 17193475941226997929
-57091435 65 18408889529407319054
-602551 16 18126568044881335876
-6287921 2 18411696573897679778
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-563.39
-7.86
-6.23
-1.53
-0.6
-2.02
-0.67
--1
-3.54
--0.89
--1.05
--1.16
--0.26
-0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.366
-
-> <PUBCHEM_SHAPE_VOLUME>
-308.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL437747.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL437747.sdf
deleted file mode 100644
index 0bc50e2c554ceb7ae212447f52ff81a2938fb31c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL437747.sdf
+++ /dev/null
@@ -1,398 +0,0 @@
-447873
-  -OEChem-10062122013D
-
- 69 73  0     0  0  0  0  0  0999 V2000
-   -2.5046   -3.8626   -2.1800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3278   -5.9995    0.2444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.9185    0.8411    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0214    0.3378   -1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4259    2.0405    0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3913   -1.1372   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3054    1.0463    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6425    1.4074    2.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1798    0.6339   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3321    2.1847   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6678    0.0066   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2511    0.4775    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2919    3.2767   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6175    0.8432   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8312    0.0833   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7593    2.8579   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0873    0.4330   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0126    1.5323   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0458    0.5447   -2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6058    0.9963    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8219    0.0557    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0858    2.2229    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1423   -1.1621    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3533    0.5073    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4287    1.4817    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5851    3.1895   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3012   -2.3212    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4713    0.3858    2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7793    4.6356    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6494    0.8573    3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5953   -2.5328   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3742   -3.2451    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4141   -3.6620   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4449   -4.3741    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3390   -4.5826    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0672    1.7061   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3181    2.5119   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9533    0.2163   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7191   -1.0863   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3427   -0.5802    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9612    1.0142    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1415    4.1984   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0605    3.5153   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3469    0.9264   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9956    0.0415   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3884    3.6370   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0630    2.7746   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3406    0.1954   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2487   -0.4821   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0567    1.2313   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8615    1.6625   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3965    0.0332   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9840    1.6112   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5679    2.0823   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3623    0.8115    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1142   -0.6634   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2711    2.3271    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5471    2.3812    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1400    2.4030    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5217    3.0160   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1117    3.0193   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3015   -0.0494    3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8381    4.8553    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4128    5.3121   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2301    4.8501    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8330    0.8043    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6545   -1.8127   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0658   -3.0975    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3734   -5.0811    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 57  1  0  0  0  0
-  6 15  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 24  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 25  2  0  0  0  0
-  8 30  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 58  1  0  0  0  0
- 22 59  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 28  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 62  1  0  0  0  0
- 29 63  1  0  0  0  0
- 29 64  1  0  0  0  0
- 29 65  1  0  0  0  0
- 30 66  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 67  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 68  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-447873
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-18
-36
-19
-90
-46
-70
-80
-96
-79
-50
-38
-91
-68
-17
-74
-76
-81
-41
-30
-21
-22
-4
-32
-89
-78
-63
-28
-75
-39
-35
-86
-69
-31
-24
-84
-64
-92
-94
-88
-62
-15
-65
-33
-77
-85
-51
-87
-42
-37
-49
-57
-43
-67
-58
-55
-13
-61
-82
-16
-8
-59
-14
-52
-56
-66
-97
-93
-83
-71
-26
-2
-3
-95
-20
-34
-25
-44
-40
-10
-47
-60
-73
-29
-53
-6
-7
-48
-12
-54
-72
-5
-23
-11
-9
-45
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.37
-15 0.01
-19 0.27
-2 -0.18
-20 0.27
-21 -0.2
-22 0.26
-23 0.17
-24 0.36
-25 0.72
-27 0.05
-28 -0.15
-3 0.05
-30 0.16
-31 -0.15
-32 -0.15
-33 0.18
-34 -0.15
-35 0.18
-4 -0.9
-5 -0.87
-56 0.36
-57 0.4
-6 -0.57
-62 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.62
-8 -0.62
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 29 hydrophobe
-1 4 cation
-1 4 donor
-1 5 donor
-1 7 acceptor
-3 3 6 15 cation
-4 5 7 8 25 cation
-5 3 6 15 21 23 rings
-6 10 13 14 16 17 18 rings
-6 27 31 32 33 34 35 rings
-6 4 9 11 12 19 20 rings
-6 7 8 24 25 28 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0006D58100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.7955
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10258939 38 17619616326273832576
-10577160 183 18260261920595426426
-11991303 11 18335431174545576390
-13540713 4 17985261018456667432
-13636023 20 17983559832791186469
-13911987 19 18336277738638401524
-14930077 153 17825121542847008277
-15484559 13 18269264660676777271
-17138139 8 17844782881395423367
-21641784 216 17471026138114608788
-23536364 44 18131349756230606071
-23576562 1 18115595992747034388
-25223398 141 18114186388553147359
-3103668 31 18263645246312097239
-3493558 16 17467330657979709165
-4058900 60 18264490577263180357
-4066623 53 17908967048449510735
-437795 70 17914881257514232239
-4409770 3 18341337794049540651
-44802255 64 18115611308584275302
-469060 322 17182789203706098265
-504843 32 18187939377565358523
-5080951 261 18130230462358251298
-550186 7 16878803594869556956
-563151 97 18197222438338163032
-59755656 520 18200610123772575890
-6677587 24 17246352679867226511
-6691757 9 18272375240093218066
-70251023 43 17839198642485544986
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-694.14
-12.2
-6.78
-2.52
-12
-9.09
--1.16
--10.29
-10.18
--8.06
-0.33
--1.4
--0.57
-0.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1466.072
-
-> <PUBCHEM_SHAPE_VOLUME>
-388.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL437885.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL437885.sdf
deleted file mode 100644
index a46554f26c1771c1d5dbb295b39d6412af0ad7eb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL437885.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-44410844
-  -OEChem-10062122013D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-    6.2760   -2.3014   -1.2945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.6219   -1.2197   -2.0126 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3912    1.2949   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6280   -1.8222   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3415    3.6002    0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9169    0.2548   -0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7905    2.4982    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6790   -2.7474   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6686   -2.6472    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8845   -3.6168    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5645   -3.5482    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0175   -1.1244   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3128    0.1322   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9243    0.1446   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0307    1.2799   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2563    1.3123   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3590    2.4372    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9702    2.4778    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1292    1.3914   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0046    3.5494    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0457    2.5145   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1574   -0.1964    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9997   -0.9384   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5469    0.0986    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2314   -1.3852   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7785   -0.3483    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6208   -1.0903    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3544   -3.3695   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5993   -2.2266   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0023   -2.0541    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0563   -3.2620    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1419   -4.6452    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6941   -3.2221    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7323   -3.1159    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1224   -4.5404    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7901   -0.8243   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3423   -1.7758   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3801   -0.7647   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8736    3.3584    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6323   -0.2011   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5051    4.4567    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1213    2.3454   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7767    3.3254   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8818    2.7799    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9032    0.6624    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0804   -0.1216    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5773   -1.4324    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 19  2  0  0  0  0
-  7 20  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 39  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 27  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44410844
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-79
-53
-85
-39
-18
-19
-32
-38
-100
-104
-6
-11
-71
-112
-41
-30
-84
-54
-86
-82
-106
-96
-56
-57
-43
-34
-89
-52
-33
-45
-102
-23
-99
-13
-65
-61
-97
-16
-67
-87
-107
-51
-35
-103
-111
-20
-78
-66
-3
-108
-49
-74
-88
-44
-5
-55
-7
-81
-47
-29
-40
-15
-77
-73
-2
-68
-58
-70
-36
-48
-10
-83
-72
-26
-14
-95
-76
-109
-110
-105
-12
-24
-25
-75
-69
-46
-60
-27
-4
-42
-91
-59
-113
-37
-22
-101
-31
-90
-98
-8
-92
-93
-62
-28
-80
-9
-50
-63
-94
-21
-17
-64
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.18
-12 0.41
-13 -0.14
-14 -0.15
-15 0.08
-17 -0.15
-18 0.31
-19 0.41
-2 -0.19
-20 0.47
-21 0.28
-22 0.1
-23 0.19
-24 -0.15
-25 0.18
-26 -0.15
-27 -0.15
-3 -0.36
-38 0.15
-39 0.15
-4 -0.81
-40 0.4
-41 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.62
-6 -0.6
-7 -0.62
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 cation
-1 6 donor
-3 5 7 20 cation
-3 6 7 19 cation
-5 4 8 9 10 11 rings
-6 13 14 15 16 17 18 rings
-6 22 23 24 25 26 27 rings
-6 5 7 16 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A5A7DC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.6296
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.844
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 18410008815264927681
-11135609 12 18264201581625103185
-11578080 2 9006515960410676271
-12363563 72 18410014376973015818
-13140716 1 18412821413037225465
-13402501 40 17844805889471658244
-13911852 28 18049723220561779343
-140371 6 18199755751740962452
-14251757 5 18335704884057411333
-14347424 109 18197790006208972747
-14725015 67 18263636420011846899
-14866123 147 18407760331582616091
-15042514 8 18410576176260323677
-15361156 5 18202560653585532748
-15927050 60 18266172821954925007
-17138139 8 17749102322989916626
-17492 89 18339922748416953039
-17627616 140 17972027047101636443
-17909252 39 18194127545281529912
-19315092 285 15694315347848017903
-193927 3 18336826493329127646
-19611394 137 18337944719189222658
-20286276 3 18336550537807677805
-20403669 9 18337109080834548515
-20775530 9 18115019835273012319
-21033648 29 17488442178965536706
-21279426 13 18189882280085706847
-21703447 108 18193264424179397377
-22122407 14 15554436397057401784
-221490 88 18338516468502478100
-22440779 20 16980179666615430798
-23557571 272 18058448691235902644
-23559900 14 18342170043126956036
-3178227 256 18264500495002914041
-329604 57 18262241135486949342
-335352 9 18341609262232493357
-3383291 50 18411696583178561331
-3421961 26 18123189266796540579
-345986 75 17629500832570028977
-4015057 19 17559646535001388153
-404807 14 15118472130020778749
-4073 2 18412542077407545130
-44062 13 18408323272254765647
-463206 1 18115580444506181362
-5104073 3 18342451581947863168
-5309563 4 18340209686302816855
-5486654 36 18334295392234899201
-59755656 215 18197496212780825254
-613672 6 18339903996611123502
-9709674 26 18266733761335695901
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-524.45
-13.36
-4.8
-1.32
-10.66
-0.05
-0.1
--11.91
--0.21
--6.39
-1.25
-1.34
--0.82
-2.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1137.323
-
-> <PUBCHEM_SHAPE_VOLUME>
-288.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL438485.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL438485.sdf
deleted file mode 100644
index 79696bcc0f256984074bf6ed9a3bf3ca972a5fb0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL438485.sdf
+++ /dev/null
@@ -1,372 +0,0 @@
-135589980
-  -OEChem-10062122013D
-
- 62 67  0     0  0  0  0  0  0999 V2000
-   -9.7449    3.9318    0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1671   -1.5601   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0322    3.4902   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3769    0.4602   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8028   -3.9162    0.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0901   -3.4847    0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6251    1.1784   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4468    0.9996    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3721    2.6582   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4909    3.2724    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7462    1.7963    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6737    3.4518   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5366   -1.2417   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2533   -0.8681   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1667   -0.5353   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6688   -1.7473   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4453   -2.6474   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0556   -2.9009    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9075   -1.4712   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7752   -0.6493   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9941   -2.1555    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5495   -3.4688    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7956   -2.8620   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1712   -1.3295    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1872   -0.1690   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2963   -1.6887    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4536    0.2732    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3284    0.6322   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4375   -0.8874    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6367    1.1049    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5176    2.4802   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8969    0.5314    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6587    3.2817   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0380    1.3328    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9189    2.7079   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1970    0.7528   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6761   -0.0613    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8577    1.3207    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8438    2.7622   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7136    3.0885    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9642    3.7284    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4114    1.3744    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2869    1.6970    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4584    4.5156   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2702    3.1395   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6078    0.9340    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0178   -0.0742   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0935    0.1805    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5642    4.8694    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8258    0.4182   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4667   -4.5379    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6846   -3.4881   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6179   -4.9041    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3416    0.1271   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3080   -2.5792    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3074    1.5073   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2777   -1.1894    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5562    2.9752   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0410   -0.5379    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5598    4.3533   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0148    0.8733    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8155    2.9293    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 49  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 35  1  0  0  0  0
-  3 62  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 53  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 36  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 37  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 55  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 58  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 59  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135589980
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-5
-2
-4
-8
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.68
-10 0.28
-13 -0.14
-14 0.54
-15 0.32
-16 -0.18
-17 0.05
-18 -0.2
-19 0.09
-2 -0.57
-20 -0.15
-21 0.23
-22 -0.15
-23 -0.15
-24 0.05
-25 -0.15
-26 -0.15
-28 -0.15
-29 -0.15
-3 -0.53
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.08
-4 -0.73
-46 0.37
-49 0.4
-5 0.3
-50 0.15
-51 0.15
-52 0.15
-53 0.27
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.71
-60 0.15
-61 0.15
-62 0.45
-7 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 13 15 16 17 18 rings
-5 5 6 16 18 21 rings
-6 13 17 19 20 22 23 rings
-6 24 25 26 27 28 29 rings
-6 30 31 32 33 34 35 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0814F05C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-114.1236
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.314
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113904806719394467
-10190206 1 17775574126132519817
-10280341 67 18200017552131717768
-10411042 1 17327178161425045762
-10533779 1 18409159996551915341
-10625338 131 18409721885858937104
-10930396 42 16805041823056173957
-10939801 23 18337671919624923521
-11181472 205 18410854335796685922
-11408170 132 18412270524169071294
-11409948 8 18261406551218339289
-11421887 21 18130232549111217433
-11421887 45 18341315782448286824
-11578821 258 18194118749859310396
-12013929 29 18197777709037375189
-12133447 93 18338527421491919148
-12522641 68 18131069346649054095
-12539765 74 18272654532799547486
-12559416 138 8718552657910483441
-12645989 146 9943807806839982799
-131240 88 18409456877270004553
-13248334 5 18122623855849367110
-13726171 33 18334572464443156234
-13782708 43 11241971477661699887
-13944108 23 18413388710024441040
-14344974 204 8286209361177364305
-14359421 15 11887677251668729437
-14394314 77 18335700567742399148
-14617042 71 18341335492595832049
-15152005 290 18411418418925121711
-15152005 77 11314303962470693953
-15198563 99 14979686463715015419
-15289351 153 18337662110125230938
-15347591 1 18410292510297424082
-15439362 3 18412547587730189222
-15685185 35 18413390926307206657
-1577012 14 18410851053592469143
-15840311 113 18264775355423520583
-16067689 68 11747206915079860989
-16126227 98 18411138022586134237
-16989713 51 17272283832232411630
-16992727 255 18412265068796025624
-16994733 274 18335696161036738986
-19053607 189 18341600538979673026
-19302320 297 18114187436183023628
-19303781 99 8502368889222052369
-19304671 126 18130515127994068166
-19309040 13 18272364252997624263
-19315958 150 18340492174880402503
-20165401 70 8430302533424778033
-2026 5 9007052462183017817
-20609170 114 17676776462006859595
-20691028 202 18337949121119613772
-20721686 146 18343866606183851972
-20766409 102 18410571813216908861
-21057603 308 18059852806356090161
-21298829 104 18408604777159143012
-21585482 111 18408602535065447397
-21772523 7 16199572723954397968
-21781055 127 17822578309488591460
-22002106 203 9151170927049590044
-22899556 10 18187651250771607675
-23516275 100 18265051337137917269
-23522609 53 17242462848905725678
-23523788 1 13046211746413614906
-24771293 8 18335419092738730525
-25242607 90 8286200530892980012
-255183 451 10519979361736805266
-3633792 109 18343306955794208234
-3711267 37 18342469114395021577
-3918712 181 18413106143414575848
-393628 194 18336543923262416237
-406291 66 8646763396475576001
-4169191 19 18336255791523778679
-4366758 26 18190183575915112644
-4403749 210 18335143069368423539
-44389302 135 8790068240857395708
-44802255 64 17418094368738276239
-4516262 110 18335975369236360519
-57303763 176 18411418407285080952
-5776283 40 18272086098299392401
-5937810 71 18272090504856215617
-6201320 221 15625399905171544972
-6201320 82 18341909479734320409
-6204607 403 17986118406184454217
-6289498 60 18262230028385693241
-636775 72 18410855490673331677
-6673363 416 18200028586197872567
-6691757 9 15719672160306050267
-6698420 124 18333454226753311954
-99344 41 18409166627748889428
-9962374 69 10519987076267773166
-9980921 7 18187357732805838085
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-687.73
-33.69
-5.38
-0.83
-2.41
-1.03
-0.05
-53.3
-3.48
--3.85
-0.26
--0.67
-0.1
--2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1542.46
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL44.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL44.sdf
deleted file mode 100644
index a359fe328756d6b96b36a3a0334ecd8f2646738e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL44.sdf
+++ /dev/null
@@ -1,235 +0,0 @@
-5280961
-  -OEChem-10062122013D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    1.2051    2.0344   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3770   -2.6680   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0855   -1.8360   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7528    0.6696    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2316   -0.2771    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7278   -0.3357   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6569    0.4751   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1110    1.0050   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2923   -0.6720   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1156    0.2792   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6957   -1.3435    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1296    1.7087   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4639    1.3457    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0482   -1.0002    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4317    0.3413    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8266    0.2009   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7928    0.1698    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2089    0.0143   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1749   -0.0169    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8831   -0.0945    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7215    2.6158   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7649    2.3903    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8016   -1.7845    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3152    0.2826   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2551    0.2272    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7488   -0.0450   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6946   -0.1015    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4152   -2.7879    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2809   -0.1471    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5567   -0.3074   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  9  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 13  2  0  0  0  0
- 10 16  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 23  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5280961
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.16
-10 0.03
-11 0.08
-12 -0.07
-13 -0.15
-14 -0.15
-15 0.08
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.45
-29 0.45
-3 -0.57
-30 0.45
-4 -0.53
-5 -0.53
-6 0.09
-7 -0.01
-8 0.08
-9 0.47
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 donor
-6 1 6 7 8 9 12 rings
-6 10 16 17 18 19 20 rings
-6 6 8 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-005094C100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.2288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.625
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17968651735852241568
-11471102 20 18410011039915055268
-11796584 16 16298104272158585042
-12011746 2 18408891737046259404
-12107183 9 17481158795205446827
-12236239 1 17775568632984956433
-12596602 18 17346595322179823779
-13140716 1 18194963165723870696
-13836976 161 18334862748893370556
-13862211 1 18410853231726210242
-14386348 63 17894634751351534131
-15196674 1 18338798901320010860
-15375358 24 18040718064813932202
-15375462 189 18131630071354825257
-15788980 27 15936413342343465497
-15961568 22 15936980763574484908
-16945 1 18410855465014102696
-1813 80 18271540705560145676
-19489759 90 16153423943970350949
-200 152 18343862212954338993
-20279233 1 17821452352412486003
-20645477 70 18335980874408649870
-21033648 29 18114445830026487037
-21065198 48 17988931015991034643
-21267235 1 18339929225607664382
-21641784 216 18042422273963395132
-22224240 67 18342450487532548904
-23402539 116 17775565342486457572
-23536379 177 15841559565638082980
-23557571 272 17095518474807470397
-23559900 14 16950281750432500898
-26918003 58 18260551134301111081
-2748010 2 18121775029009032932
-2871803 45 18334013852823096778
-335352 9 18411139165358697628
-33824 294 18408039594149944154
-34797466 226 16226060980367338734
-34934 24 18409725188361700594
-3545911 37 18410293635509107947
-4072396 5 18262223474792275538
-42630746 31 18413672409272107838
-4340502 62 16949999236168377650
-474 4 17772457134984702568
-5104073 3 18265892467099301696
-542803 24 17418095416598888849
-602551 16 16226338113105518851
-7495541 125 17095532836967104597
-77492 1 17703790323495757877
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-382.24
-11.31
-1.69
-0.91
-4.74
-0.43
-0.01
-0.27
-0.19
--1.88
--0.02
-1.1
--0.03
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-856.838
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL44137.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL44137.sdf
deleted file mode 100644
index 91645ea79bf6be8ff2a7a1b370603db9f5fa187e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL44137.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-468759
-  -OEChem-10062122013D
-
- 63 69  0     1  0  0  0  0  0999 V2000
-   -3.0432   -0.7092    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6168    1.2878   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1146    1.0392   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7091    2.4370   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5771   -1.2346    2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9873   -3.3523   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4705    1.0238    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8397   -0.7506    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0530    1.8787    0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1216   -1.2963   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0658    0.0578    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.5729    0.4513   -1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.9149    1.1805   -1.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.8928    0.3336   -0.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.4826   -0.4685    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2862   -0.0226    0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4932   -1.4845   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8110   -2.1336   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9318    0.8541    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5442   -2.6054   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8685   -1.2674   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3536    1.0492    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3141    0.0440    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2029   -0.9406    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2826    2.5143    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9183    2.9600    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9021   -3.0143   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0279   -2.1398   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7374   -4.0045   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7669    0.0349    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6563   -4.3843   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3575   -4.8738   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2883    3.5088    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5880    4.3203    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7268    1.3445   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4943   -1.7595   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9479    4.8623    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6179    5.2597    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9077    0.8685    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7019   -0.4459   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2733    1.4040   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0912   -0.6003   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1047    0.8785    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3634   -1.8877    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1698   -0.4689    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9279    1.9803    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9356   -2.6925   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8434    2.2144   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7371   -4.4252   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5783    2.8570   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4931   -5.0758   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1873   -5.9442   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3389    3.2380    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4493    4.6408    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7050    0.4922   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2741    2.2276   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7749    1.5887   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1514   -0.9669   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5660   -2.6438   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7940   -2.0337    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1745   -1.8240    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7355    5.6097    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3741    6.3161    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 48  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 50  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 61  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 30  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 27  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 29  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 33  2  0  0  0  0
- 26 34  2  0  0  0  0
- 27 31  1  0  0  0  0
- 27 47  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 49  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 53  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 54  1  0  0  0  0
- 35 55  1  0  0  0  0
- 35 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 62  1  0  0  0  0
- 38 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-468759
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-18
-11
-4
-15
-14
-21
-17
-20
-19
-6
-16
-3
-9
-13
-5
-8
-10
-7
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-10 -0.42
-11 0.54
-12 0.28
-13 0.28
-14 0.28
-15 -0.05
-16 0.28
-17 -0.01
-18 -0.15
-19 -0.05
-2 -0.68
-21 0.09
-22 -0.01
-23 0.09
-24 0.28
-26 -0.15
-27 -0.15
-28 0.54
-29 -0.15
-3 -0.56
-30 0.54
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.28
-36 0.3
-37 -0.15
-38 -0.15
-4 -0.68
-46 0.27
-47 0.15
-48 0.4
-49 0.15
-5 -0.68
-50 0.4
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.57
-61 0.4
-62 0.15
-63 0.15
-7 -0.57
-8 -0.04
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-20
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 9 cation
-1 9 donor
-5 10 21 23 28 30 rings
-5 8 15 17 18 20 rings
-5 9 19 22 25 26 rings
-6 1 11 12 13 14 16 rings
-6 15 17 19 21 22 23 rings
-6 18 20 27 29 31 32 rings
-6 25 26 33 34 37 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0007271700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-156.867
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-101.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18051123997837080206
-10675989 125 16893411478744794133
-10930396 42 18053065538499466458
-1100329 8 18411981403464861818
-11513181 2 17841152465425042862
-12058002 1 17344381958049965486
-12788726 201 17616241490536926216
-13140716 1 18267028447420961970
-13402501 40 18261391096913099279
-13911987 19 18336837394209190158
-140371 6 18342745105035507256
-14068700 675 17916574354653831745
-14415360 78 18264186141180712165
-14725015 67 18053374410825124378
-14790565 3 18339646625022643356
-14955137 171 18337966614120535794
-15081414 286 18342186548611869378
-15276724 80 18052818341287998951
-15320467 1 18339640040510653061
-15324884 4 17896025693854243893
-15439362 3 18340195414179363020
-15444296 8 16978431245490440959
-15815584 197 18196668301968564279
-15927050 60 18124314075987580852
-16087824 20 18267586810112304356
-16728300 4 17246363632097842490
-18681886 176 18340758273906127931
-19591789 44 18339078173047167950
-20775438 99 17406784886434186295
-21033648 29 18339348708531127536
-21033650 10 14548199682619459827
-21133410 127 17827066622183845645
-21792961 116 18188493446285949726
-22121540 332 17388508593746016261
-22122407 14 18272100375076775569
-23559900 14 18341040921414314896
-23569943 247 17128468506088720510
-24771293 8 18129923647158409816
-24771750 20 18047769366802767652
-283562 15 18053381003361819496
-3178227 256 18410301285352193235
-335352 9 18411417285660488774
-350125 39 18266743669635687843
-6004065 56 18340757174779316543
-6086070 43 18335965524517508235
-9961470 85 18127678534176924600
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-725.99
-11.93
-6.7
-1.17
-6.11
-1.79
--0.42
-1.2
--0.08
--4.96
--0.11
-2.33
-0.06
-1.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1656.2
-
-> <PUBCHEM_SHAPE_VOLUME>
-377.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL443962.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL443962.sdf
deleted file mode 100644
index 7dc5dc8fad4075802438d8f3dc0779e7ff37b6a0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL443962.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-18732328
-  -OEChem-10062122013D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    5.7897    1.1904    0.3099 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4245    0.2060   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3308   -0.8686   -0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3065    1.4945    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2089   -1.8931   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1961    0.1753   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2740    0.1834   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9401   -0.9282   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9920    0.3344    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0115    1.4067    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9824   -0.9468    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9605    1.3212   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3380    0.0481    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3770   -0.9392    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3552    1.3288   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0635    0.1986   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4085   -1.3286   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0852   -0.9830    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5236   -1.9091   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4433    2.3334    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4808   -1.8438    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4397    2.2105   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8645   -1.8489    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8848    2.2162   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2848   -1.9549   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1620   -0.8008    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8737   -1.2025    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8562   -1.8304   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 10  2  0  0  0  0
-  5 17  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-18732328
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.06
-10 0.38
-11 -0.15
-12 -0.15
-13 0.06
-14 -0.15
-15 -0.15
-16 0.08
-17 0.14
-18 0.28
-19 0.15
-2 -0.36
-20 0.06
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 0.6
-4 -0.58
-5 -0.71
-6 -0.01
-7 0.03
-8 -0.18
-9 -0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 acceptor
-1 4 acceptor
-1 5 acceptor
-5 3 5 9 13 17 rings
-6 3 4 6 8 9 10 rings
-6 7 11 12 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-011DD52800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.5634
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.65
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335975485126767504
-11471102 20 18413669106621449252
-12107183 9 17622734115383739515
-12236239 1 17060622196102515673
-12507560 40 18411134718954748780
-12916748 109 17894352167872522785
-13073987 5 18341333301291611905
-13533116 47 16988566762317645502
-1420 363 18259710003906333059
-14251718 22 18187082866607323909
-14341114 176 18412832377871824045
-14386348 63 18407761438723757475
-15196674 1 18338797818887993020
-15375358 24 18408041814716406602
-17834072 33 18272649069020092015
-1813 80 17167865248813973036
-18522853 276 18342176661085743456
-19141452 34 18341896329240395951
-200 152 18060416911337967753
-20279233 1 18334582342878330050
-20645477 70 18271808969676376494
-21267235 1 18411708668271896775
-221490 88 18263932192395874954
-23402539 116 18409724059180538189
-23402655 69 18271520918613923748
-23557571 272 17748820804567725420
-23559900 14 18337104674340228969
-239999 70 18342742884627391678
-26918003 58 18410575102170073971
-3004659 81 18187366476932133274
-33824 294 18410573959962448306
-34797466 226 17988934404936976748
-34934 24 18341607148997280662
-351380 180 18409165515452241963
-3545911 37 18412263956393935160
-4214541 1 18410012096519441957
-42630746 31 18343302587479606668
-4325135 7 18186804707973139652
-4340502 62 17603301566487633066
-4463277 17 18411983550938077161
-465052 167 18272657843638732774
-5104073 3 18339641131400438712
-542803 24 16271928215994904057
-69090 78 18412542120088251071
-77779 3 18410012108945213092
-9709674 26 18408610270359413563
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-355.56
-13.04
-1.64
-0.68
-3.34
-0.06
-0.01
-0.66
-0.94
--0.83
--0.07
-0.02
--0.02
-0.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-767.59
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL444337.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL444337.sdf
deleted file mode 100644
index d5323ac6cdae9d8c6e7a99b3b9fd225cd813dec1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL444337.sdf
+++ /dev/null
@@ -1,323 +0,0 @@
-44352771
-  -OEChem-10062122013D
-
- 70 77  0     1  0  0  0  0  0999 V2000
-    1.1276   -1.5652   -2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8848   -1.3499    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5856    2.4327    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6419   -0.2800    2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5581   -1.8662    4.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6244    0.2974   -0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8490   -1.3923   -1.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3320   -1.8240    1.4018 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.9341    4.0610    0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1614   -0.9171   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.8259   -1.9254   -0.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.8509   -2.6540    0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.1759   -2.2935   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.7340   -3.2472   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3323    0.7389   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8452   -0.0597   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0818    2.1052   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0941    0.6242   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1582   -0.5711   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3575    1.4391   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2038   -1.7124   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4731    2.5157   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1265    2.7556   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2596    1.9680   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9637   -0.5493   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4912    4.1455    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1093   -2.4076    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7513    1.6512   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4253    2.7938    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3390   -1.6636    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8304   -2.9648   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0293    3.7665    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3660   -0.7109   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8730   -2.3153    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2580    2.8972   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4080    3.9482    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2127   -3.0707   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9735   -1.9576   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3954   -1.5254    3.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1315    0.6832    3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2544   -2.7072   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3603   -3.5178    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3142   -2.9224   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2245   -4.0494   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0456   -3.7964    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3149   -1.4401   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1443   -0.2689   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7627    0.2242   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0953    4.4122    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2199    4.8847   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7401   -2.4553    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2826   -3.4101    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4666    0.8644   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9414   -1.1814    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1374   -0.9782    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7707   -2.6175    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2519   -3.8515   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3779    4.6021    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0016    0.1310   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5283    4.8449    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6422   -1.8140    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3490   -2.7054   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4706   -3.1381    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3334    3.0380   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8116    4.9126    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6944   -4.0357   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0500   -2.0512   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2445    1.6383    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4178    0.8128    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1085    0.3728    3.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 39  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5 39  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 30  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 46  1  0  0  0  0
- 19 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 31  2  0  0  0  0
- 22 32  2  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 29  1  0  0  0  0
- 25 33  2  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 39  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 35  1  0  0  0  0
- 28 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 37  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 36  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 38  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 66  1  0  0  0  0
- 38 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 40 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44352771
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-8
-7
-4
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.56
-10 0.54
-11 0.28
-12 0.27
-13 0.54
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-2 -0.56
-20 -0.15
-21 -0.15
-23 -0.14
-24 0.09
-26 0.44
-27 0.33
-28 -0.15
-29 0.54
-3 -0.57
-30 0.27
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.28
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-39 0.66
-4 -0.43
-40 0.28
-5 -0.57
-53 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.37
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 -0.04
-8 -0.81
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 cation
-1 9 donor
-5 6 15 17 20 22 rings
-5 7 16 18 21 25 rings
-5 9 23 24 26 29 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 24 rings
-6 20 22 28 32 35 36 rings
-6 21 25 31 33 37 38 rings
-7 1 6 7 10 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A4C50300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-175.1358
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.324
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18271236235686832287
-10906281 52 17832439952461191605
-1100329 8 18267864986669832324
-11007060 377 18126018298227543196
-11578080 2 17060039442408437617
-11607047 403 13532306219121246631
-12107698 1 18410004442740066510
-12156800 1 17984674926407117905
-12608794 3 17983331284954920850
-12788726 201 18049152564782849592
-13140716 1 18341330015710410277
-13583140 156 17388263334408440997
-14790565 3 17836368520587523877
-15513586 35 16316032870191097064
-19319366 153 17390242424745737065
-20600515 1 17840294528601000342
-20691752 17 17676487228847594924
-21033648 29 17344600696360561042
-21421861 104 18409165524094904625
-23558518 356 18336273400521109117
-35225 105 16445050848683921587
-70251023 43 18270138884069390535
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-773.91
-7.52
-5.57
-2.65
-1.77
-4.17
--3.33
-0.07
-2.33
--0.31
--0.31
--0.09
--2.19
--1.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1762.153
-
-> <PUBCHEM_SHAPE_VOLUME>
-400.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL445162.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL445162.sdf
deleted file mode 100644
index 6af73b5032a3de3c24059379f0d2091df9e8eec7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL445162.sdf
+++ /dev/null
@@ -1,496 +0,0 @@
-25011729
-  -OEChem-10062122013D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -3.8411    1.0288   -2.5648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.3951    2.3558   -1.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4399   -0.2990    1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5154    1.9381    2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5570    3.2156   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6274    1.9318   -2.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5084   -1.0456   -0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8722   -2.5828    0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2968   -1.7969   -0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1611   -4.1595   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0439    0.5764    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5698    0.2709   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0872    1.8539    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9021    0.9416   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5929   -1.3799    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1877   -0.2505   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1548    1.3086   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6586    2.8965    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1067    0.5708    2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0217    1.0043    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5892   -2.0980   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1989    2.6137   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7126   -1.3173    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4271   -0.1252    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2632    3.1835   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5117   -2.8601   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0754   -3.3874   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1455   -4.3881   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3433   -0.2869   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1686   -1.2262   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6898    3.9015    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0206    0.5480    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5934    0.1924    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5889    1.9238    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6538    3.4209   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0380   -2.1899    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3970   -3.4148    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2977   -0.0759    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9009    4.0832   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4308    2.5124    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7879    3.4527    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1159   -3.6150   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4339   -5.4331   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2  6  2  0  0  0  0
-  2 14  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 21  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25011729
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-142
-135
-102
-180
-2
-211
-37
-72
-234
-44
-171
-47
-116
-84
-117
-218
-172
-205
-51
-15
-87
-170
-97
-184
-115
-38
-238
-3
-68
-155
-202
-186
-79
-41
-81
-212
-158
-71
-223
-220
-101
-33
-53
-90
-24
-103
-217
-190
-66
-221
-177
-63
-194
-105
-196
-96
-204
-36
-160
-94
-128
-200
-193
-140
-199
-65
-42
-176
-132
-151
-179
-219
-26
-149
-126
-23
-98
-231
-55
-130
-203
-162
-17
-175
-242
-20
-136
-19
-11
-154
-165
-137
-52
-187
-188
-185
-216
-114
-12
-86
-39
-201
-208
-195
-168
-67
-141
-207
-174
-146
-164
-213
-245
-18
-74
-95
-85
-61
-222
-144
-133
-143
-46
-29
-157
-104
-230
-75
-150
-34
-237
-91
-229
-45
-62
-233
-139
-227
-48
-181
-239
-129
-118
-209
-134
-107
-4
-226
-182
-127
-49
-6
-191
-153
-122
-40
-59
-198
-123
-50
-70
-92
-73
-78
-173
-148
-232
-166
-99
-197
-145
-163
-210
-69
-100
-121
-189
-80
-228
-240
-215
-58
-112
-119
-178
-8
-159
-241
-27
-161
-138
-106
-183
-131
-57
-125
-147
-113
-10
-167
-244
-225
-25
-32
-35
-5
-109
-224
-235
-108
-54
-236
-243
-56
-93
-13
-214
-88
-60
-9
-169
-156
-64
-16
-77
-31
-152
-83
-30
-206
-21
-124
-43
-28
-110
-14
-192
-7
-76
-120
-22
-111
-89
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.62
-11 0.08
-12 0.1
-13 0.08
-14 -0.01
-15 0.1
-16 -0.15
-17 0.18
-18 -0.15
-19 0.56
-2 1.2
-20 -0.15
-21 0.41
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.11
-26 0.72
-27 -0.15
-28 0.16
-29 0.15
-3 -0.36
-30 0.4
-31 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.15
-4 -0.36
-42 0.15
-43 0.15
-5 -0.65
-6 -0.65
-7 -0.6
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 donor
-4 8 9 10 26 cation
-5 3 4 11 13 19 rings
-6 11 12 13 17 18 22 rings
-6 14 15 16 20 23 24 rings
-6 9 10 21 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-017DA61100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.2082
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.995
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10708813 3 18268423542908340604
-11244481 83 16446769213511918748
-11370993 70 18269821043614633538
-11582403 64 16880448434363611919
-11640471 11 17557709057994418625
-11725454 13 16952234423270205551
-12156800 1 16458182195921985820
-12788726 201 18127137591614185279
-13009979 54 18194114343000636674
-13402501 40 15167997234481065888
-13583140 156 17603864455858045947
-13965767 371 17978212877965092074
-15003188 8 18193259807295119784
-19311894 1 18124908826222162764
-19319366 153 17983832542430743087
-19930381 70 17976814294832068549
-20642791 105 18266152076403185155
-20642791 239 17183352153506551159
-20715895 44 18263910086863769629
-20764821 26 17256802296564631454
-22113638 7 18336537236140702108
-22749437 52 18270957951617581842
-3380486 145 16396343115034253826
-3493558 16 18187911924546028383
-35225 105 17835847240084171113
-469060 322 16888091491432275058
-474 4 18052535470092904187
-9981440 41 18269256990050615107
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-538.54
-7.01
-5.26
-2.14
-3.53
-4.3
--0.74
--3.79
-0.96
--0.55
-1.44
--1.28
--1.63
--1.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1162.025
-
-> <PUBCHEM_SHAPE_VOLUME>
-298
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL44541.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL44541.sdf
deleted file mode 100644
index cb367df516b58bbdcaa44a436828b0dcd2d3036e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL44541.sdf
+++ /dev/null
@@ -1,224 +0,0 @@
-10017019
-  -OEChem-10062122013D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -3.2726    3.2223   -0.4233 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5182   -2.4808    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6863    0.7259    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0086    0.4798   -0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2083    2.4797    0.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0989   -0.3118   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1340   -1.0199    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1194   -1.2514    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1566   -2.3510    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4801   -0.5351   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4456    1.0426   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4746   -0.9029    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7971    1.4059   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7944    0.4465   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4737   -1.3395   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7310   -0.7736   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9554    1.1633    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4682   -3.2272    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0114   -3.3522    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6745    1.7963   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2517   -1.6492    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8438    0.7335   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3132   -2.3469   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5752   -1.3278   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4488    3.0327    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1452    2.8535    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10017019
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-6
-4
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 0.36
-11 -0.15
-12 -0.15
-13 0.11
-14 -0.15
-15 -0.15
-16 0.16
-17 0.72
-18 0.15
-19 0.27
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.62
-4 -0.62
-5 -0.9
-7 -0.05
-8 -0.15
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 donor
-4 3 4 5 17 cation
-5 2 6 7 8 9 rings
-6 3 4 10 15 16 17 rings
-6 6 8 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-0098D8FB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.4478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.762
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18334849503156519045
-10608611 8 18412825823873147120
-10646746 165 18408604734309566748
-10967382 1 18410575071778190027
-1100329 8 16610264110413867488
-11615756 256 18410862065899256516
-11715629 250 18342452685875341532
-12173636 292 18409164420119517903
-12403260 363 18337940225598655055
-12769317 202 17615110106416614053
-13134695 92 16917063309856003872
-13140716 1 18263639554999706657
-13464514 151 17980486663346807527
-14123255 52 18192429676048083125
-14866123 147 16469251740010433910
-15196674 1 18410857641982123701
-15219456 202 18342741866165916450
-16945 1 18335985371334321783
-17802600 8 18411416215543192436
-18186145 218 18201445722539431730
-18219364 16 18266471909901329457
-200 152 17274824657516367950
-20510252 161 18412546530982513737
-20645477 56 18410858793091413864
-20645477 70 17346328063967148854
-21524375 3 18262236603948487063
-221357 26 18272370836981339629
-22182937 141 18269282274786518537
-23402539 116 18411691119035629582
-23557571 272 18194977458969038222
-23559900 14 18272089336889017686
-238 59 17034406317197825093
-25 1 18194683665888556719
-2748010 2 18410015437639813095
-335352 9 17977384936718424254
-350125 39 18337680728191183097
-3524813 1 18410852144482539737
-4028521 119 18335693936686764951
-495365 180 17632281377101486656
-5104073 3 18409731772145503219
-69090 78 18343863346456764967
-7364860 26 18050004398441792199
-81228 2 18115871986933563083
-84936 182 17978503140255050593
-9709674 26 18342181093708582734
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-335.87
-7.4
-3
-0.72
-1.83
-1.09
--0.03
-3.81
--0.64
--1.48
-0.22
-0.16
-0.09
-0.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-737.046
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL44545.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL44545.sdf
deleted file mode 100644
index 93d23e921fb31c921c7ac537a439b28e01a3bed5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL44545.sdf
+++ /dev/null
@@ -1,223 +0,0 @@
-10380356
-  -OEChem-10062122013D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    5.5120    1.0550   -0.1893 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    0.4235    2.1568    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3792   -2.3719   -0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2290   -0.0733   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1359    0.5602    0.4293 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1877    0.7325   -1.9101 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9928   -0.1878    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2468   -0.8857    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9966   -1.1433   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0234   -2.2265   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3582    1.1694    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5851   -0.3910    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3532   -0.8081   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7113    1.5195    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6918    0.5441   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1417   -0.2624    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4330    0.2229    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4828    0.3897   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6222   -3.0939   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8583   -3.2534   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1068   -1.5781   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9888    2.5688    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6135   -0.5197    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9538    0.3587    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4663    1.7728    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7392    0.6223   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1320    1.0850   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 22  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10380356
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.11
-10 -0.3
-11 0.08
-12 0.36
-13 -0.15
-14 -0.15
-15 0.11
-16 -0.15
-17 0.16
-18 0.72
-19 0.15
-2 -0.53
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.45
-26 0.4
-27 0.4
-3 0.03
-4 -0.62
-5 -0.62
-6 -0.9
-8 -0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 6 donor
-4 4 5 6 18 cation
-5 3 7 8 9 10 rings
-6 4 5 12 16 17 18 rings
-6 7 9 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-39
-
-> <PUBCHEM_CONFORMER_ID>
-009E644400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.5853
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.837
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10980938 120 18411982433956410378
-11471102 20 18411418393286822878
-11543360 7 15410896292628865088
-12236239 1 17561086878190139507
-12654215 9 18334290938211388172
-12730499 353 18187925028886295447
-12969540 114 18410568505274289884
-13140716 1 18195530518182190384
-13583140 156 17313098696018105688
-13675066 3 17894633690710857384
-14289901 80 16443356402496958554
-15219456 202 18041001713239351195
-15309172 13 18410299133035611466
-15375358 24 18113614564828157333
-15653759 3 17240488017608813641
-16945 1 18340773654489911218
-1813 80 17340423531533285262
-18186145 218 18342464746185778278
-18219364 16 18335707173517508203
-19049666 15 17678740029689210315
-200 152 18060415824711215783
-204376 136 18410016563179993234
-20645477 70 18338796710860628166
-21524375 3 18337956812778494794
-21639500 275 18341325647912850835
-231179 274 18186518804557942846
-23402539 116 17632582656003866776
-23402655 69 18272083873036366261
-23493267 7 17531242868200121552
-23557571 272 17023479550939513311
-23559900 14 16733831852866024898
-25 1 18410856559756029006
-2748010 2 18196945580846284450
-293599 30 18337958982454092236
-34934 24 18339639040679675618
-350125 39 18050577535919983050
-4072396 5 18263627525318407162
-474 4 18343025509858362824
-633830 44 18058748934623175518
-77492 1 17561082462916500779
-81228 2 16753804266429821522
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-350.58
-8.83
-1.88
-1.12
-2.54
-0.64
-0.06
--3.85
-1.05
-1.06
-0.07
--1.68
--0.2
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-769.959
-
-> <PUBCHEM_SHAPE_VOLUME>
-196.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL447602.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL447602.sdf
deleted file mode 100644
index 0b7f5a0c32408c87077556f3a77ab0e8f7198b6f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL447602.sdf
+++ /dev/null
@@ -1,437 +0,0 @@
-24769780
-  -OEChem-10062122013D
-
- 78 83  0     0  0  0  0  0  0999 V2000
-   12.2688    2.6264    0.6032 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1099    1.3993    2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3536   -0.2457   -2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7127    1.9643   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2025    0.4161    1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9581   -2.6987   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0351    0.7738   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7231   -2.8007    0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0297   -1.7418   -0.5422 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1363   -0.6685   -0.9899 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8229   -0.5331   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3239    0.6039   -0.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6704    2.0101    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3881    0.3524    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9447    0.9563   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7836    1.7985    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.4617    0.1807    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7372   -0.3875   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4683   -1.0754   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2859   -0.3146   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4696    0.7912   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0216   -1.5110   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1249   -0.5062    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9495   -1.6328    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3905    0.6973   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0455   -0.6283    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8098   -1.8304    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6708   -2.8770    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1366    0.2425    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1599   -0.3533    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7580   -0.1332    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8248    3.0485   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6862   -1.7142   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8161   -0.5726   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1274    0.6410    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4655    0.4531    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5332   -0.3344    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0115    0.6753    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6186   -3.0385   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1777    0.1617   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2585    0.3870   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1412    0.7693    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3025    1.2198   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1853    1.6021    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2659    1.8273    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3317    2.8310    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6391    2.2955    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.6553   -0.6014   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.1265    1.1021   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0953    1.6042   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8335    1.4581   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0690    1.0470    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5696    2.7350    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.4841   -0.0736    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8046   -0.6257    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5979   -1.0497   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6526   -0.2012   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3500   -2.0239   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5672   -1.2926   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6273   -2.3984   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7250    1.5324   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9915   -1.9580    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5377   -3.8399    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8717    3.3599   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8031    2.8236   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1674    3.8992   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8620    1.0961    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2406    0.7582    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1823   -0.6551   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6722    1.6880    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4267   -1.4511   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8870   -3.0384   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9305   -3.8653   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5259   -3.1850   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2981   -0.0800   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3290    0.5927    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.1440    1.3956   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1606    2.0703    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 45  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 71  1  0  0  0  0
- 11 31  2  0  0  0  0
- 11 37  1  0  0  0  0
- 12 34  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 56  1  0  0  0  0
- 18 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 19 59  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 60  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 25 61  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 62  1  0  0  0  0
- 28 63  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 37  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 38  2  0  0  0  0
- 31 36  1  0  0  0  0
- 32 64  1  0  0  0  0
- 32 65  1  0  0  0  0
- 32 66  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 72  1  0  0  0  0
- 39 73  1  0  0  0  0
- 39 74  1  0  0  0  0
- 40 41  2  0  0  0  0
- 40 42  1  0  0  0  0
- 41 43  1  0  0  0  0
- 41 75  1  0  0  0  0
- 42 44  2  0  0  0  0
- 42 76  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 77  1  0  0  0  0
- 44 45  1  0  0  0  0
- 44 78  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24769780
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-10
-61
-83
-84
-32
-80
-17
-35
-78
-99
-48
-15
-72
-85
-55
-54
-51
-9
-23
-82
-19
-93
-50
-71
-22
-95
-33
-53
-30
-89
-77
-41
-62
-57
-90
-43
-69
-38
-94
-70
-58
-20
-26
-14
-68
-86
-47
-28
-91
-74
-67
-79
-81
-31
-2
-46
-73
-59
-97
-64
-65
-76
-21
-49
-63
-60
-29
-42
-56
-92
-52
-96
-34
-75
-40
-24
-11
-5
-98
-13
-12
-66
-88
-25
-7
-3
-45
-36
-1
-27
-87
-44
-18
-4
-37
-8
-16
-39
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.19
-10 -0.55
-11 -0.62
-12 -0.62
-13 0.27
-14 0.27
-15 0.27
-16 0.28
-17 0.28
-19 0.28
-2 -0.56
-20 0.08
-21 0.08
-22 -0.15
-24 0.31
-25 -0.15
-26 0.08
-27 -0.15
-28 0.16
-29 0.08
-3 -0.36
-30 -0.01
-31 0.34
-32 0.28
-33 0.62
-34 0.56
-35 -0.15
-36 -0.15
-37 0.16
-38 0.02
-39 0.3
-4 -0.36
-40 0.1
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.19
-5 -0.17
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.81
-70 0.15
-71 0.4
-75 0.15
-76 0.15
-77 0.15
-78 0.15
-8 -0.62
-9 -0.42
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 donor
-1 11 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 8 acceptor
-6 11 29 31 35 36 37 rings
-6 2 7 13 14 16 17 rings
-6 20 21 22 23 24 25 rings
-6 40 41 42 43 44 45 rings
-6 8 23 24 26 27 28 rings
-6 9 12 30 33 34 38 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0179F4F40000000A
-
-> <PUBCHEM_MMFF94_ENERGY>
-160.9889
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.166
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10049733 35 17275106136967290312
-10533779 47 11530751593391669572
-10674148 151 18273496771880657113
-10677351 14 16774079579306067408
-11828042 206 17632573863984929296
-12144603 126 17703792504806322962
-12559415 135 16917067716545418595
-12664476 115 17022906760936812221
-13740195 50 14707213231871971061
-13947947 74 18412544331579755458
-14279260 333 12967134883872754803
-150020 25 18411982482282205868
-15392192 29 18341614837315561029
-20156587 128 17775008960271118518
-3525247 94 13984378872691695336
-4339292 15 11455894658731443962
-4874694 18 18187079564601042714
-5028188 123 18412257347288469759
-5381727 24 13118001101952315689
-54039377 194 15697996374753049037
-59398613 412 12901811806343836056
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-859.57
-46.86
-2.58
-2.09
-50.71
-0.74
--0.05
--26.43
-6.23
-0.8
--0.1
--4.78
--0.25
-0.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1880.338
-
-> <PUBCHEM_SHAPE_VOLUME>
-466.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL447974.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL447974.sdf
deleted file mode 100644
index e0895c29cd25b514f1b6dd289eff43bbfd322380..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL447974.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-440308
-  -OEChem-10062122013D
-
- 69 72  0     1  0  0  0  0  0999 V2000
-   -0.8509   -1.4065    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7434   -1.4381    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2450   -4.0194    1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3659   -5.0365    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6200    0.3877    0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4630   -2.1738    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9771   -1.8366    1.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3175    0.9760   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2106   -3.1003    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6338   -1.8087   -0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8267    1.0981   -2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6350    5.8053    1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0153    4.6706    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3256    0.0194   -2.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0199    6.5410    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0479   -1.0142   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3568    2.0297   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0000    1.4277   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3042   -3.3009    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1011   -3.6867    1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.5453   -1.7995    0.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1515   -2.7714    0.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.3923   -0.9868    0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.5500   -3.0611    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8876   -1.5025    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3168    1.2608   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0559   -1.1027   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7704   -2.2980    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0353    2.6509    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6213   -1.3162   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8969   -0.1809   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3131   -1.6471    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3736    3.0180    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9722    3.5906    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4114   -1.2698   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9951    0.1965   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0896   -0.0877   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9517   -1.6232   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6415    4.8972    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7044    4.3246    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2523   -0.3479   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6969    5.2642    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7504   -0.7019   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8882    0.8336   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2185    0.5265   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4782   -3.6163   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1566   -3.6330    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6293   -1.5420    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1746   -2.8936   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3721   -1.0896   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5781   -2.8925    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8395   -4.0959    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1329   -3.7388    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3315   -5.0922   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9253    0.2617   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4386   -2.3680    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1698    2.2993    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0163    3.3055    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0581    0.1693   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3672   -2.5817   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5530   -2.4250    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8924    1.3660   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4950    5.3739    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5700    3.8943    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0261    0.6627   -3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9892    6.6098    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2402   -1.9028   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4264    2.0676   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4643    2.2174   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 26  2  0  0  0  0
-  9 28  2  0  0  0  0
- 10 35  1  0  0  0  0
- 10 61  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 62  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 63  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 64  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 65  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 66  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 67  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 68  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 69  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 29  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 32  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 33  2  0  0  0  0
- 29 34  1  0  0  0  0
- 30 37  2  0  0  0  0
- 30 38  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 40  1  0  0  0  0
- 33 57  1  0  0  0  0
- 34 39  2  0  0  0  0
- 34 58  1  0  0  0  0
- 35 41  1  0  0  0  0
- 36 41  2  0  0  0  0
- 37 44  1  0  0  0  0
- 37 59  1  0  0  0  0
- 38 43  2  0  0  0  0
- 38 60  1  0  0  0  0
- 39 42  1  0  0  0  0
- 40 42  2  0  0  0  0
- 43 45  1  0  0  0  0
- 44 45  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-440308
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-10
-48
-53
-52
-12
-36
-32
-34
-56
-21
-42
-38
-17
-37
-29
-19
-26
-45
-51
-54
-33
-50
-22
-25
-57
-28
-24
-7
-46
-2
-35
-49
-55
-9
-40
-27
-6
-44
-43
-16
-18
-39
-14
-31
-8
-23
-41
-20
-3
-11
-47
-5
-30
-13
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-62
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.28
-2 -0.43
-20 0.28
-21 0.28
-22 0.28
-23 0.56
-24 0.28
-25 0.63
-26 0.63
-27 0.09
-28 0.63
-29 0.09
-3 -0.68
-30 0.09
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.08
-36 0.08
-37 -0.15
-38 -0.15
-39 0.08
-4 -0.68
-40 0.08
-41 0.08
-42 0.08
-43 0.08
-44 0.08
-45 0.08
-5 -0.43
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.43
-60 0.15
-61 0.45
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-69 0.45
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-6 1 19 20 21 22 23 rings
-6 27 31 32 35 36 41 rings
-6 29 33 34 39 40 42 rings
-6 30 37 38 43 44 45 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1001
-
-> <PUBCHEM_CONFORMER_ID>
-0006B7F400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-127.8044
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.63
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18339092488484220046
-10290309 65 17761774366573000465
-10483366 6 18408887330088248739
-10864689 126 18409726261734149023
-11049842 53 16889496680288796828
-11828042 200 18408889533860217341
-11828042 226 18337392751446161787
-12788726 201 18408891711556498506
-14068700 675 18060702788535000657
-14394314 77 18268431227370380585
-15198563 99 18341624663779163540
-15351339 4 18261669268785958299
-15439362 3 18051407667230829969
-16991971 28 18272931617928901413
-19246450 95 17619319427442782792
-21779490 71 17058062623528710824
-21779490 94 17985258831880055123
-23576562 1 18197774612709054463
-3525247 154 18335976476868748829
-3534868 343 18263363586493608546
-508180 173 18335427918886104170
-5171179 24 18122907791767452595
-5776283 40 18261109703767711427
-6086070 43 18339643451084061739
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.43
-21.99
-7.86
-1.71
-6.65
-13.04
-0.84
--11.62
-17.32
--0.58
--5.97
--1.21
-0.43
-1.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1793.222
-
-> <PUBCHEM_SHAPE_VOLUME>
-437.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL449392.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL449392.sdf
deleted file mode 100644
index b5c1298bac5944e5ff0e6ed44a390ec529c8a3e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL449392.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-73568
-  -OEChem-10062122013D
-
- 67 71  0     1  0  0  0  0  0999 V2000
-   -1.6396   -3.7768    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1583   -1.4034   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8309   -4.9225   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3264   -4.6179   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6540   -1.8356   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0675   -1.5940    1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4441   -1.2749   -1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9331   -2.5267    1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4129    0.6035    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4068    3.5804    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6881    1.8098   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0285    3.2541   -2.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4888    4.7634   -1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6347    0.7349    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9615   -0.8333    2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4831    3.0493   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7358    1.7551    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9695    3.7414    0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1378   -2.8383   -1.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6573   -3.5255   -0.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.3069   -3.3905    0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.3069   -3.2659   -1.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2111   -3.1718   -0.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2888   -2.0344    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3545   -0.7751   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1402    0.6734   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9299    1.4209   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5152   -1.6557    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2458   -0.2558    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9603    0.8240    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6487    0.0216    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1520    1.2942   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6903    2.8056   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9004   -0.2267    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3194    1.0542    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6521   -0.5335    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0651    2.6653   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7036    3.4208   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3230    0.5016    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9895   -0.2909    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1462    0.0889    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0007    0.7419    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3624    2.0844    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5081    1.4314    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6162    2.4291    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7628   -3.1181   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6450   -3.1427   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0152   -4.1307    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7232   -2.6372   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1102   -3.7638   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8474   -1.2837    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7530   -2.1274    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4628   -5.0078   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7812   -4.6641   -3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4400    0.7098   -2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3884   -1.1470    3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8412   -0.6896    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0191    0.4884   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8756    3.0352    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5696    1.5353   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4627    2.5748   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2321    5.0092   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7119    1.5663    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5444   -1.3510    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6094    2.6364   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2152    0.9377    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2290    4.2864    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 19  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 53  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 54  1  0  0  0  0
-  5 23  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 28  2  0  0  0  0
-  9 29  2  0  0  0  0
- 10 33  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 60  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 61  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 62  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 63  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 64  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 65  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 66  1  0  0  0  0
- 18 45  1  0  0  0  0
- 18 67  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 32  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 33  2  0  0  0  0
- 28 34  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 35  2  0  0  0  0
- 31 36  2  0  0  0  0
- 32 37  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 38  1  0  0  0  0
- 34 41  2  0  0  0  0
- 34 42  1  0  0  0  0
- 35 39  1  0  0  0  0
- 36 40  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 38  2  0  0  0  0
- 39 40  2  0  0  0  0
- 41 44  1  0  0  0  0
- 41 57  1  0  0  0  0
- 42 43  2  0  0  0  0
- 42 58  1  0  0  0  0
- 43 45  1  0  0  0  0
- 44 45  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-73568
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-12
-13
-15
-14
-6
-16
-5
-7
-8
-3
-4
-9
-10
-11
-2
-17
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-58
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 -0.53
-19 0.28
-2 -0.43
-20 0.28
-21 0.28
-22 0.28
-23 0.56
-24 0.28
-25 0.63
-26 0.09
-28 0.63
-29 0.63
-3 -0.68
-31 0.09
-32 -0.15
-33 0.08
-34 0.09
-35 0.08
-36 -0.15
-37 0.08
-38 0.08
-39 0.08
-4 -0.68
-40 0.08
-41 -0.15
-42 -0.15
-43 0.08
-44 0.08
-45 0.08
-5 -0.43
-53 0.4
-54 0.4
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.45
-6 -0.43
-60 0.45
-61 0.45
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-7 -0.57
-8 -0.57
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 18 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-6 1 19 20 21 22 23 rings
-6 26 27 32 33 37 38 rings
-6 30 31 35 36 39 40 rings
-6 34 41 42 43 44 45 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-998
-
-> <PUBCHEM_CONFORMER_ID>
-00011F6000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-154.575
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.637
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18409454704116356867
-10794284 68 18263375823203400052
-11578080 2 18131359618050381414
-11763715 3 17192617720698445166
-12107698 1 18117282664873924571
-12156800 1 18337690658145009534
-12422481 6 18263077717374464290
-12786520 15 17752233624721486561
-12788726 201 17836936968367706327
-13751561 76 17900532377479109949
-14068700 675 18053921103983829055
-14279260 333 17314493856779671506
-14294032 229 18059583550645296771
-15297060 5 18201443562155136488
-15420108 30 18271797970059364303
-15444296 121 18263089962784771010
-161222 619 17686599269995776325
-17818456 19 18123752229534968318
-20764821 26 18049982421130380453
-21033648 29 17989492921903561826
-21133410 230 17835811798600451750
-22121540 332 18055920896243060276
-35225 105 17980722105011752207
-5080951 261 18121746592378583184
-508706 21 17988647457776344151
-5776283 40 18050607106733257356
-6371009 1 18340484577858611983
-9961470 85 17547860651268682193
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-820.43
-10.69
-5.99
-2.51
-0.76
-2
--0.54
--6.14
-8.69
-3.67
--3.23
--1
-0.26
--1.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1832.305
-
-> <PUBCHEM_SHAPE_VOLUME>
-426.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL451401.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL451401.sdf
deleted file mode 100644
index 03e682419ac4205d48e94b92b399fc1911930a09..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL451401.sdf
+++ /dev/null
@@ -1,169 +0,0 @@
-44586040
-  -OEChem-10062122013D
-
- 19 20  0     0  0  0  0  0  0999 V2000
-    2.0273   -1.8115   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8153   -1.6315    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1501   -1.7854    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3063    0.0917    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4008   -0.3271    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5683    0.4280   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8745    0.2422    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4810    1.8302   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9450    1.6393   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6046   -0.5302    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2114    2.4215   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0784   -0.5673    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3732    2.4488   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8830    2.1838   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2395   -2.4642    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6726   -0.3641   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1278    3.5054   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4369    1.0952    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1637   -0.4519    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 10  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44586040
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-18
-1 -0.57
-10 0.14
-11 -0.15
-12 0.54
-13 0.15
-14 0.15
-15 0.27
-16 0.15
-17 0.15
-18 0.37
-19 0.37
-2 0.3
-3 -0.71
-4 -0.8
-5 -0.15
-7 0.09
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-5 2 3 5 6 10 rings
-6 5 6 7 8 9 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A8543800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-27.2228
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.537
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12423570 1 10277763719063875825
-12524768 44 18343305833731194455
-14128692 85 18339367486254641908
-16945 1 18410856572556502373
-193761 8 18338516460086798661
-20201158 50 18337104661154529647
-20645477 70 17616803771156821111
-20871998 184 18273214162172867183
-20871998 22 18341908414576746903
-21040471 1 17834113048254319072
-22802520 49 17913784812054748318
-2334 1 17834396000646902121
-23552423 10 18190462855603481877
-23559900 14 17479176359189471118
-241688 4 18409728482369436905
-2748010 2 18194967331314419077
-7364860 26 17982451804084688537
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-226.14
-3.57
-2.36
-0.59
-1.54
-0.61
-0
--1.28
-0
--0.51
-0
--0.02
-0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-500.298
-
-> <PUBCHEM_SHAPE_VOLUME>
-122.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL451964.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL451964.sdf
deleted file mode 100644
index 49faf04321d033ac39ebb237fac0762154941efa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL451964.sdf
+++ /dev/null
@@ -1,260 +0,0 @@
-2727417
-  -OEChem-10062122013D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-   -4.6486    1.7879   -0.4691 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1182    0.6397    1.3099 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5135   -0.1983   -0.6574 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3726    2.0564    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7850   -1.0821    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8999    0.2637    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2789   -3.2145   -0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9054   -3.0817   -0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3121    3.0072    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4865    4.4636   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6140    3.5683   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1354    0.7060    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3261   -0.2132    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7971   -2.0099   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6283   -1.8018   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1181   -1.5294    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6900   -1.2155   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3449   -1.0365    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3077   -0.8273   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2371   -0.0803    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6187   -0.4689    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5815   -0.2596   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5991    0.5261    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6913    2.8435    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0023    5.2134    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4372    4.7692   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9797    3.2725   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5419    3.7112   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3349    2.3810    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3216    0.2105    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9488   -2.2239   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8758   -1.3339    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8094   -0.9600   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1131   -0.3373    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0551    0.0402   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 14  2  0  0  0  0
-  8 15  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 30  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2727417
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-5
-2
-4
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.34
-10 -0.2
-11 -0.2
-12 0.49
-13 -0.14
-14 0.14
-15 0.13
-16 -0.11
-17 0.05
-18 -0.15
-19 -0.15
-2 -0.34
-20 -0.14
-21 -0.15
-22 -0.15
-23 1.16
-24 0.1
-25 0.1
-26 0.1
-27 0.1
-28 0.1
-29 0.4
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.62
-5 0.51
-6 -0.65
-7 -0.34
-8 -0.34
-9 0.07
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 donor
-3 4 6 12 cation
-3 5 7 14 cation
-3 5 8 15 cation
-5 5 7 8 14 15 rings
-6 17 18 19 20 21 22 rings
-6 5 6 12 13 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00299DF900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9726
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-38.137
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18041001717450071871
-10615611 76 17773621372291472673
-10688039 33 17969221140571510764
-10937287 8 17906453582064269924
-11045977 3 18041003938370118339
-11640471 11 17845939635772066724
-11725454 13 16882397983895448687
-12173636 292 17691404535135308812
-12236239 1 17560796585176773158
-12293681 4 17328289256588596759
-12403259 327 17313374660841815946
-12403260 363 18051393361164271598
-12633257 1 17968079963296840632
-12788726 201 17901386689302709394
-13134695 92 18336542708177021998
-13140716 1 18191300679495895106
-13402501 40 18260542290795000844
-13583140 156 18335147488008932867
-138480 1 18338516339927837244
-13965767 371 17974546285986446592
-14251764 75 18050299355379198705
-14466204 15 18337100169088275784
-14790565 3 18119536681112995116
-15003188 100 18335972130482820701
-15081414 286 18340774741211439780
-151778 21 18190750927734907484
-15210252 30 18187661167539116684
-15295992 7 18187367661593897698
-15342168 16 18264770046147512877
-15475509 84 17324355216827033571
-1813 80 17556027887868931630
-18785283 64 18262525899854798608
-19930381 70 18265891539681822501
-20567600 299 18413383237471916224
-20621476 13 18410009965852017104
-20681677 76 18262243329893692283
-21033648 29 17385991872075875213
-21041028 32 17976250245398862574
-21475661 188 18187638094695376509
-21641784 216 17900566505478713318
-21709351 56 18341325652060560727
-21860390 5 18343872099742130324
-22289505 5 18263921038487042278
-23227448 37 18340485659784552407
-23558518 356 18049430745867810242
-23559900 14 18409729556248612283
-350125 39 17977391860728165306
-4409770 3 15248524418069617623
-474 4 18340764931131595874
-5048184 11 17979077407315733300
-5939293 188 18410289229542510330
-6443956 14 18337956692888604356
-9981440 41 17763452216626159944
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.6
-9.54
-4.3
-0.99
-10.44
-3.97
--0.03
-3.08
--0.56
--6.03
-0.41
-0.85
-0.04
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-938.363
-
-> <PUBCHEM_SHAPE_VOLUME>
-232.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL453336.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL453336.sdf
deleted file mode 100644
index a5ca564f6139e04bacff9de0165816b8a96ffb75..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL453336.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-24894993
-  -OEChem-10062122013D
-
- 64 68  0     0  0  0  0  0  0999 V2000
-    2.7894   -0.9454   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5821    0.3153   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3440    4.2294   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3117    2.1737    2.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6805    4.3966    1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7439   -2.0591   -1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0332   -1.9020   -0.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3635   -2.0182   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7819   -1.6413   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6590   -2.9844    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6608   -2.9903   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8387   -2.6793   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2941   -0.4259   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4743   -1.4664   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7734   -0.5773   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6131    0.8301    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9371   -1.7400   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0186   -3.8573    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6429   -3.8287    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0468   -4.7016    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2629   -4.6859    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7759    0.9105    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8011    1.9475   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1520    3.1453   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1267    2.1083    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3148    3.2257    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9815   -0.5799   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8330    0.2522   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6889    1.6395   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7690   -0.3615   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2153    4.0626   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1740    0.9866    3.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6076    4.5966    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4808    2.4131   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5607    0.4121    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4166    1.7994    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8085   -3.1100   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8420   -3.4655    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6070   -0.7036   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9698   -2.2814   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4263   -2.6773   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6462   -1.1872   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0318   -3.8806    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6650   -3.8211   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3179   -5.3757    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0019   -5.3495    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6706    0.0150    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4585    1.8278   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7361   -0.0140   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5269   -1.4801   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9613    2.1291   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8888   -1.4416   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2524    5.0228   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2389    3.8348   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8238    3.3275   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5110    1.2187    4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2860    0.1764    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1251    0.6888    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9832    5.5693    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5438    4.5975   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3049    3.8216    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3679    3.4932   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2890   -0.0657    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0328    2.4016    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 19  2  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 43  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 26  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 35  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 62  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 63  1  0  0  0  0
- 36 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894993
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-37
-28
-51
-38
-53
-2
-24
-47
-69
-73
-48
-13
-42
-41
-14
-39
-6
-17
-56
-64
-30
-11
-26
-52
-55
-15
-19
-70
-54
-68
-46
-57
-65
-12
-71
-36
-40
-25
-32
-9
-7
-63
-67
-44
-31
-43
-8
-27
-22
-45
-49
-23
-66
-21
-60
-59
-20
-34
-72
-10
-29
-1
-50
-62
-3
-5
-35
-61
-16
-18
-58
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-11 -0.15
-12 0.44
-13 -0.01
-14 -0.3
-15 0.62
-16 0.03
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 0.08
-26 0.08
-27 0.42
-28 -0.14
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.28
-32 0.28
-33 0.28
-34 -0.15
-35 -0.15
-36 -0.15
-39 0.15
-4 -0.36
-40 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.36
-51 0.15
-52 0.15
-6 0.05
-62 0.15
-63 0.15
-64 0.15
-7 -0.73
-8 -0.05
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-5 6 8 10 11 14 rings
-5 7 9 12 13 15 rings
-6 10 11 18 19 20 21 rings
-6 16 22 23 24 25 26 rings
-6 28 29 30 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017BDE1100000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-122.0432
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18339906186838423923
-10930396 42 18120350298073173944
-11578080 2 17970885818740922695
-13165054 342 18195219279097995336
-13402501 40 18059857332870706696
-13583140 156 16670245854528510235
-14725015 67 18338789134432316076
-14739800 52 18338230453977697598
-15776043 110 17895746315317498362
-16067690 210 18191012612045111304
-17627616 140 18264206907706270794
-21133410 221 17698699722415458864
-463206 1 18122631814613112144
-469060 322 18117587126515181019
-4742675 86 17702967897446333666
-9981440 41 18187370904357886587
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-701.55
-11.3
-7.31
-2.12
-17.26
-0.28
-1
-4.54
--2.57
--3.06
-1.61
-0.1
-0.57
-0.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1543.629
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL453737.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL453737.sdf
deleted file mode 100644
index e079d71906de496c58fa83b72850bd059f5dc55e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL453737.sdf
+++ /dev/null
@@ -1,593 +0,0 @@
-11858109
-  -OEChem-10062122013D
-
- 79 84  0     0  0  0  0  0  0999 V2000
-   -0.8141    3.9936   -1.8590 F   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2748   -2.2041   -2.2684 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9679   -5.2695    0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3468    0.2777   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5401   -0.3353   -2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4858    2.5824   -1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4692    1.7190    2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6578   -3.1063    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2774    3.3985    1.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3680    0.4636    1.9293 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2551   -0.8958    1.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4675   -0.6942   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9147   -3.8964    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9743   -3.9330   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9027   -2.5606   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6037   -4.4657    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6851   -4.5003   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5544   -1.6288    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6340   -0.4732    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1240    0.8947   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2292    0.5835   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7966    1.8369    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6571    2.1749   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5683    2.4920    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9937    1.2235   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4204    2.8342   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1179    3.7687    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2060    1.1454   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2552    2.1044   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5155    0.6354    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0730    4.0124    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1000    1.0047    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1254    2.3511   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0462    0.4229    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8849    2.8346   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1942    0.9061   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0156   -0.3822    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2399   -0.1698   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5554   -0.5900   -3.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0164    0.7891    3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2647   -1.2240    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1739   -2.2552    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3958   -0.5315   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1860   -2.5848   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4080   -0.8610   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3029   -1.8878   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6085   -4.7187    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3375   -3.2948    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7278   -3.3337   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6239   -4.7584   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7037   -2.0087   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6077   -3.3615   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8003   -5.1046    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9187   -3.6716    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9699   -3.7062   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2049   -5.1636   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4539   -1.2145    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9079   -2.1490    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7197   -0.8325    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1536    0.1824    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5151    2.0763    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2564    1.0182   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1770    4.3074    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8937    4.7348    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0201    2.9262   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0930   -0.5193    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0872    0.3275    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8555   -0.4601   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6437   -1.0177   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9710   -1.3461   -3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3550    0.3000   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4639    1.5467    3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0814   -0.1231    3.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0282    1.1582    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5167   -0.9992    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0951   -2.8084    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7331    0.2916   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.8829   -3.3842    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5033   -0.3147   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 46  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 32  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 24  2  0  0  0  0
-  9 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 75  1  0  0  0  0
- 12 37  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 16 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 17 56  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 57  1  0  0  0  0
- 18 58  1  0  0  0  0
- 19 59  1  0  0  0  0
- 19 60  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 25  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 61  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 25 62  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 63  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 34  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 36  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 38  2  0  0  0  0
- 31 64  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 66  1  0  0  0  0
- 36 67  1  0  0  0  0
- 38 68  1  0  0  0  0
- 39 69  1  0  0  0  0
- 39 70  1  0  0  0  0
- 39 71  1  0  0  0  0
- 40 72  1  0  0  0  0
- 40 73  1  0  0  0  0
- 40 74  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 44  1  0  0  0  0
- 42 76  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 77  1  0  0  0  0
- 44 46  2  0  0  0  0
- 44 78  1  0  0  0  0
- 45 46  1  0  0  0  0
- 45 79  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11858109
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-68
-41
-235
-161
-191
-152
-70
-165
-212
-96
-215
-91
-179
-160
-102
-95
-28
-86
-170
-90
-44
-55
-65
-87
-125
-196
-230
-171
-105
-216
-118
-240
-24
-67
-50
-121
-187
-209
-138
-223
-243
-74
-184
-100
-106
-188
-207
-155
-147
-40
-210
-57
-30
-34
-62
-201
-242
-80
-141
-248
-115
-227
-226
-53
-153
-157
-111
-120
-197
-103
-88
-133
-12
-85
-182
-180
-122
-72
-183
-130
-156
-107
-31
-131
-208
-52
-69
-159
-178
-169
-117
-172
-185
-205
-151
-60
-190
-174
-56
-186
-129
-128
-163
-249
-225
-213
-64
-79
-247
-175
-51
-123
-246
-77
-66
-23
-200
-15
-43
-109
-149
-221
-158
-202
-241
-214
-49
-127
-71
-82
-92
-75
-148
-181
-99
-110
-20
-189
-2
-61
-233
-193
-140
-228
-81
-250
-93
-84
-76
-73
-231
-59
-135
-136
-45
-37
-217
-173
-89
-244
-234
-177
-245
-137
-167
-42
-114
-9
-195
-139
-112
-46
-238
-144
-25
-219
-142
-154
-83
-113
-124
-143
-97
-126
-222
-168
-134
-119
-54
-47
-239
-38
-166
-4
-39
-78
-176
-218
-98
-150
-16
-229
-203
-194
-211
-108
-236
-224
-11
-237
-6
-22
-58
-35
-162
-198
-36
-27
-232
-48
-220
-204
-199
-13
-63
-145
-116
-26
-104
-206
-94
-164
-19
-32
-146
-132
-10
-33
-192
-8
-101
-5
-21
-29
-3
-18
-17
-14
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.19
-10 -0.42
-11 -0.55
-12 -0.62
-13 0.27
-14 0.27
-15 0.27
-16 0.28
-17 0.28
-19 0.28
-2 -0.19
-20 0.08
-21 0.08
-22 -0.15
-24 0.31
-25 -0.15
-26 0.08
-27 -0.15
-28 0.03
-29 0.08
-3 -0.56
-30 -0.01
-31 0.16
-32 0.62
-33 -0.15
-34 -0.15
-35 0.19
-36 -0.15
-37 0.56
-38 0.02
-39 0.28
-4 -0.36
-40 0.3
-41 0.1
-42 -0.15
-43 -0.15
-44 -0.15
-45 -0.15
-46 0.19
-5 -0.36
-6 -0.17
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.57
-75 0.4
-76 0.15
-77 0.15
-78 0.15
-79 0.15
-8 -0.81
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 11 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 9 acceptor
-6 10 12 30 32 37 38 rings
-6 20 21 22 23 24 25 rings
-6 28 29 33 34 35 36 rings
-6 3 8 13 14 16 17 rings
-6 41 42 43 44 45 46 rings
-6 9 23 24 26 27 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-46
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00B4F0BD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-162.7879
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.089
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10055352 69 10303806606120247213
-11181472 205 14057258893733901005
-11408170 108 18408889542835163459
-11534866 41 18411696626275375632
-117089 54 18335426704053820242
-12013929 112 15285352917077770699
-12539765 74 8070032172717597121
-13383668 1 18412258445592276935
-13782708 43 18261958453804231132
-14040221 8 14562797842471707743
-14400156 188 18342458128622330970
-14400156 96 17985827270397037968
-14617042 71 9583524230834462103
-14747281 78 9367345968421438912
-19301679 30 18272093747683611888
-19841028 212 18409728457138105827
-2026 5 18335702789179266875
-21895431 317 18342457050158752679
-23569943 247 18335426703647983283
-24204213 265 18260828228495784053
-4112364 45 14836399264040925696
-474113 269 18409444795964642509
-6201460 15 17611181556166769466
-9831232 110 18188778369593456183
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-877.86
-35.17
-6.07
-2.25
-72.89
-4.23
-0.03
-40.93
--3.57
--13.61
-1.3
-1.49
--0.21
--2.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1923.196
-
-> <PUBCHEM_SHAPE_VOLUME>
-476.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL454440.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL454440.sdf
deleted file mode 100644
index e60806bcc3ab1b6ddf370bedb5eedca598609572..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL454440.sdf
+++ /dev/null
@@ -1,233 +0,0 @@
-10423452
-  -OEChem-10062122013D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -0.3103   -1.6757    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1600    2.4130    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6697    0.7267   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7628    2.5239   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4120   -2.0200   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0517   -1.6328   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0230    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8952   -1.0185    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4782    0.4690    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2864    0.9670   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1971    1.1918    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4604   -0.9255    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4267    0.1634   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0403   -1.8177    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6906    1.1636   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3042   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6649   -1.6318    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4876    2.4503   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8907    0.4523   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8783   -0.9427   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9493   -2.9013    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6601   -2.7191    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1303    2.8846    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5246    2.7743   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9684    2.9059   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8354    0.9910   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6925    1.4219    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8743    2.9114   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1984   -1.4470    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7901   -0.9997   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 18  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10423452
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.17
-10 -0.14
-11 0.4
-12 0.08
-13 0.08
-14 -0.15
-15 0.08
-16 0.08
-17 -0.15
-18 0.14
-19 -0.15
-2 -0.57
-20 0.08
-21 0.15
-22 0.15
-26 0.15
-27 0.45
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-4 -0.53
-5 -0.53
-6 -0.53
-7 0.09
-8 0.08
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 donor
-6 1 7 8 9 11 12 rings
-6 7 8 10 13 14 16 rings
-6 9 12 15 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-225
-
-> <PUBCHEM_CONFORMER_ID>
-009F0C9C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.4964
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.734
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410571777580718853
-10616163 171 18340208582574712943
-10967382 1 18266740357967489092
-1100329 8 16752966438595420499
-11132069 177 18410849949722109440
-11471102 20 18410007745543419942
-11578080 2 17241868926972565412
-11806522 49 18408603686179349359
-12032990 46 18410577275228450567
-12403259 226 18410286995447795148
-13140716 1 18340487755438358161
-13221675 6 18410572889950783822
-13583140 156 14548739443876021395
-14790565 3 17472147648866159013
-14866123 147 17047118823435468258
-15196674 1 18410856538186078086
-15230672 131 13578752077561650427
-15442244 35 18338798914283826216
-15536298 74 18341894091208668922
-16945 1 18194402418571570788
-17492 89 18411138004584306619
-17804303 29 18411985728032568821
-1813 80 17385725798387742236
-18186145 218 17749103383355987007
-19591789 44 18410855451586128719
-200 152 18202558497675116303
-20510252 161 18343585118485522513
-20645477 70 18410290345569635503
-21267235 1 18410864269132901406
-21501502 16 18410296891052094312
-221490 88 18336553793123408218
-2334 1 18410856589715129637
-23366157 5 18113337544318224916
-23402539 116 18341604932530327711
-23463225 33 18410293614023566132
-23559900 14 18340481180191431408
-2748010 2 18410853261141888125
-2871803 45 18334007307214076231
-3286 77 18335137587839692646
-335352 9 18194401078499589844
-350125 39 18410858767459104329
-4214541 1 18410573942275780609
-474 4 17386575807223810252
-5104073 3 18411980226374726754
-7364860 26 18341331192926886408
-77779 3 18410857641987411398
-8809292 202 18334018263306454875
-9709674 26 18410016549941832338
-9981440 41 17614842246580917592
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.37
-8.37
-2.58
-0.59
-0.96
-0.77
-0
--2.32
-0
--0.31
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-853.908
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL456294.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL456294.sdf
deleted file mode 100644
index 2e89baf0c97df5c35ccc24dfb302fcd29dc288c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL456294.sdf
+++ /dev/null
@@ -1,317 +0,0 @@
-9547398
-  -OEChem-10062122013D
-
- 72 74  0     1  0  0  0  0  0999 V2000
-    2.6078   -1.0063   -2.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1810   -3.5154    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3688    0.8508    1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2435   -1.8731   -0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0005   -1.1273   -0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3478   -0.8545   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.9223   -0.3515   -1.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.4169   -0.6494   -1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2717   -1.9733   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.0912   -2.0789    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7832   -1.3509   -0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4644   -3.2529   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3672   -2.1845    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3325   -2.6567    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5269   -1.1367   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8199   -0.2561   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0438   -1.8887    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6412   -0.0298    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7426    1.0195    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7482    2.0959   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8699    0.8143    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7184    3.3479    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8124    1.9391   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0536    0.4404    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3678    4.0549    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9738    3.0207    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9617    2.7054   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2028    1.2069    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5445    2.3508   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1568    2.3394   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0919   -0.2301    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2167   -0.0033    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1199    0.7226   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2151   -1.4068   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1336    0.2534   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2391   -2.7688   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6016   -2.9915    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5379   -1.2516    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9620   -2.1720   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5210   -3.1839   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6545   -3.9516   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3841   -3.7366   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4285   -2.8654    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7149   -1.2064    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5171   -0.7177   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4130   -1.7829   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8280   -0.6808   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7216    0.0257   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6056   -2.8733    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1210   -2.0372    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7171   -1.1991    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2691   -0.6444   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7140   -0.4625    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7763    0.6320    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9067    0.7451    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7375    1.4411    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7586    1.6686   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5614    2.3853   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5054    4.0285    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0967   -0.4425    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5465    3.4820    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3956    5.0243    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1309    4.2439   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1440    2.4731    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1052    3.9449    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8863    2.4267    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9435    3.5911   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1665    1.5567   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6976    3.2287   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7822    2.6247   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0449    2.9451   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0588    1.4916    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 52  1  0  0  0  0
-  2 14  2  0  0  0  0
-  3 28  1  0  0  0  0
-  3 72  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 53  1  0  0  0  0
- 18 54  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 55  1  0  0  0  0
- 19 56  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 57  1  0  0  0  0
- 20 58  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 59  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 60  1  0  0  0  0
- 25 61  1  0  0  0  0
- 25 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 26 64  1  0  0  0  0
- 26 65  1  0  0  0  0
- 26 66  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 67  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 68  1  0  0  0  0
- 29 69  1  0  0  0  0
- 29 70  1  0  0  0  0
- 30 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9547398
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-16
-13
-17
-23
-21
-24
-19
-15
-11
-25
-26
-12
-9
-14
-27
-5
-22
-20
-3
-7
-18
-2
-8
-6
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.68
-13 0.06
-14 0.45
-18 0.14
-2 -0.57
-21 -0.14
-23 -0.14
-24 -0.15
-27 -0.15
-28 0.08
-29 0.14
-3 -0.53
-30 -0.15
-52 0.4
-60 0.15
-67 0.15
-7 0.28
-71 0.15
-72 0.45
-9 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 17 hydrophobe
-1 2 acceptor
-1 3 donor
-3 22 25 26 hydrophobe
-5 11 16 19 20 22 hydrophobe
-5 4 5 6 7 8 rings
-6 21 23 24 27 28 30 rings
-6 4 5 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-0091AE8600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-97.5898
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.821
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17823421668096040699
-10673678 19 17632300107311757900
-11578080 2 18339645645928167434
-12422481 6 16443605927744697506
-12633257 1 17169535519389609924
-12925494 130 18338793550028462032
-14739800 52 18188203200373623531
-14951699 99 18260553372295960212
-15183329 4 11959437939824145427
-19438510 23 18343300396561125816
-20511986 3 17749946653873313901
-21033648 29 18187085052788129128
-21033650 10 14333142849000051043
-21315764 268 18262796255150760492
-21401589 2 18335976557955727593
-21475661 188 18339641243829470164
-22149856 69 17974318464410461617
-23559900 14 18200037235951218502
-2838139 119 18342731906047125588
-3459 39 17967810544024668372
-3472631 163 18343864415718654686
-34797466 226 17988932124324699173
-376196 1 18411418423558075778
-4112364 45 18410562982025533722
-4173938 306 17241031117157563749
-474113 269 13623521390566079961
-5104073 3 18040988592631597602
-57527585 21 16629426746781201578
-7808743 9 18335978748373192051
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.78
-15.62
-4.73
-1.8
-7.36
-1.85
-0.28
-19.51
--4.63
--3.76
--1.42
--1.12
--0.37
-2.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1243.933
-
-> <PUBCHEM_SHAPE_VOLUME>
-343.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL456936.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL456936.sdf
deleted file mode 100644
index dfc89f6aeb09f03a6fdcaa91286d8e79ccdd31ac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL456936.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-5283685
-  -OEChem-10062122013D
-
- 71 73  0     1  0  0  0  0  0999 V2000
-    2.1290   -3.5863   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2677    0.8320   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3059   -1.9208    0.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0683   -1.1346    0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4136   -0.8964    0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.4855   -0.5835    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0022   -0.3619    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2117   -1.9693    0.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.1598   -2.2035   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8472   -1.4056    0.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.5119   -3.2634    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2978   -2.3195   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2729   -2.7241   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4582   -1.1083    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8798   -0.3081    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1611   -1.9920   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5545   -0.0573   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8472    0.9392   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8438    2.0220    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7746    0.8112   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8603    3.2437   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7083    1.9768    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9594    0.4181   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1718    2.8660   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5109    3.9643   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8496    2.7652    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1006    1.2067   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4391    2.4094    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0457    2.3802    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0100   -0.2714   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3107   -0.0653   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2679   -1.2930    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0351    0.3495    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5112   -0.8930    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2494    0.7009    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1921   -2.7235    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6685   -3.1348   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6234   -1.4120   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9889   -2.1993    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5909   -3.1295    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4178   -3.7814    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6867   -3.9598    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3619   -3.0449   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6336   -1.3584   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4485   -0.6361    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3514   -1.7465    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8873   -0.7428    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7386    0.0062    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8642   -1.3261   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2404   -2.1583   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7076   -2.9727   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6271   -0.5419   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6820    0.5917   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0514    0.6288   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8433    1.3697   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8509    1.5872    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6176    2.3471    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6382    3.9301   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0095   -0.4967   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3565    2.3092   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0834    2.2623   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3336    3.7696   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2334    4.1898    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5671    4.9160   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7032    3.3827   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8244    3.6828    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0721    1.6458    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5858    3.3204    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6708    2.6373    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9277    3.0034    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9514    1.4926   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 27  1  0  0  0  0
-  2 71  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 56  1  0  0  0  0
- 19 57  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 58  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 59  1  0  0  0  0
- 24 60  1  0  0  0  0
- 24 61  1  0  0  0  0
- 24 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 25 64  1  0  0  0  0
- 25 65  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 66  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 67  1  0  0  0  0
- 28 68  1  0  0  0  0
- 28 69  1  0  0  0  0
- 29 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5283685
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-13
-31
-20
-24
-37
-11
-19
-29
-12
-17
-36
-35
-8
-14
-1
-28
-21
-30
-4
-16
-23
-18
-10
-25
-33
-26
-27
-34
-32
-15
-2
-3
-22
-9
-7
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.57
-12 0.06
-13 0.45
-17 0.14
-2 -0.53
-20 -0.14
-22 -0.14
-23 -0.15
-26 -0.15
-27 0.08
-28 0.14
-29 -0.15
-59 0.15
-66 0.15
-70 0.15
-71 0.45
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 16 hydrophobe
-1 2 donor
-3 21 24 25 hydrophobe
-5 10 15 18 19 21 hydrophobe
-5 3 4 5 6 7 rings
-6 20 22 23 26 27 29 rings
-6 3 4 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-00509F6500000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.2281
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10763959 59 18336554897420853868
-11578080 2 18336830788876542687
-11796584 16 10807946929197850947
-12769317 202 18342734079390306673
-13257819 101 18410577275539609311
-13690498 29 17488170699053184671
-13944108 23 18124878962660717696
-14211702 104 9583516538083895793
-14251751 18 10231754496196464889
-14251764 30 9583523109352158189
-14705955 166 17459768088460562201
-14739800 52 17896032140742268169
-15082195 135 18059006168857267179
-15163728 17 18335419024546871187
-15510800 12 9943514186281607365
-15575132 122 18412266172344053729
-15961568 22 18334014982690217957
-17980427 26 18115855322603658787
-19438510 23 18187366493837644473
-20511986 3 17774717684505852298
-21033648 144 18342186608346084659
-21033648 29 17895491245092684771
-21223535 225 18340760516327657356
-21388113 180 18265895766240884749
-21859007 373 18341602746782825592
-22121540 332 18263926540546306292
-22393880 68 18059854012486434179
-23559900 14 17987234430684713267
-23569914 2 17607771016777981125
-2838139 119 18410290345680060900
-376196 1 18411135852842329210
-4058900 60 18333735710456756362
-4144715 1 18259994764085282427
-4173938 306 17632282520133058752
-508706 21 18266735964300653457
-5486654 36 8358265847656626087
-6431902 208 8574715676377720153
-7970288 3 9655036445403628660
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.07
-15.88
-4.84
-1.58
-4.35
-1.4
--0.04
-19.86
--4.68
--3.64
--1.18
--0.71
--0.2
-2.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1211.074
-
-> <PUBCHEM_SHAPE_VOLUME>
-336.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL45827.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL45827.sdf
deleted file mode 100644
index c7fed3d048a71825843c78077f010f7258bff84a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL45827.sdf
+++ /dev/null
@@ -1,379 +0,0 @@
-5328135
-  -OEChem-10062122013D
-
- 71 73  0     0  0  0  0  0  0999 V2000
-   -4.4500   -1.4224    2.6691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3282   -1.2784   -2.8078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2561    2.6432    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4549    0.8295    0.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4659    3.3213    0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1090   -2.3416    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9960    1.0655    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0675   -1.2289    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9627   -0.1154    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1844   -3.6334   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6803   -0.4044    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1854   -0.0905    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3533   -1.3761    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7794    0.5783    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5805    1.4270   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2054    4.7418    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8515   -1.1052    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5368    5.5016    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4294    5.0705    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3774    5.1421   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5820   -0.3719    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3292    2.7477   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7248   -2.4075    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4510    2.3590    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0497   -1.3294   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3165   -0.1627    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9399   -2.4903   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2696   -1.2622    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3418   -2.5184   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4968   -1.3521   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1587   -3.6432   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2209   -1.3950    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1670   -1.3315   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6152   -1.4171    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5614   -1.3536   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2855   -1.3963   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9545   -1.0292   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8501   -1.0087    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8981    0.4896    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9351    0.5165   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5959   -2.0068    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6314   -1.9520   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3350    1.5055    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6656    0.1384    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0288    0.7638   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5821    1.6674   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6069   -0.4892   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5742   -0.5399    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1166    5.2726   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1550    5.2256    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3797    6.5853    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4201    4.6492    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9542    4.6961    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3173    6.1549    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2595    6.2312   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8659    4.8206   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3690    4.7182   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5259   -0.5988    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8620    0.0580   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0916   -1.3350   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2052    3.2820   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4053    2.6154   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9412    3.3981   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4296    3.0020    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6082   -3.2237    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0106    1.0279    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8640   -3.4727   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6061   -4.6321   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1955   -1.4503    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1001   -1.3378   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3711   -1.4134   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 32  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 24  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 64  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 65  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 66  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 28  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 23  1  0  0  0  0
- 10 31  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 21  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 45  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 19 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 20 56  1  0  0  0  0
- 20 57  1  0  0  0  0
- 21 58  1  0  0  0  0
- 21 59  1  0  0  0  0
- 21 60  1  0  0  0  0
- 22 61  1  0  0  0  0
- 22 62  1  0  0  0  0
- 22 63  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 29  1  0  0  0  0
- 25 30  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 31  1  0  0  0  0
- 29 67  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 68  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 36  2  0  0  0  0
- 34 69  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 70  1  0  0  0  0
- 36 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328135
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-43
-76
-27
-72
-53
-74
-35
-38
-49
-65
-80
-54
-58
-41
-26
-64
-60
-47
-69
-50
-70
-23
-8
-39
-79
-68
-33
-71
-78
-67
-75
-24
-28
-21
-15
-37
-62
-77
-81
-55
-30
-73
-29
-46
-6
-11
-66
-31
-52
-18
-51
-19
-34
-45
-42
-4
-63
-9
-59
-44
-12
-22
-7
-16
-20
-61
-32
-10
-14
-48
-25
-5
-13
-40
-36
-17
-56
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.62
-11 0.27
-14 0.27
-15 0.27
-16 0.3
-17 0.37
-2 -0.18
-23 0.72
-24 0.69
-26 0.43
-28 0.62
-29 -0.15
-3 -0.57
-31 0.16
-32 0.18
-33 0.18
-34 -0.15
-35 -0.15
-36 -0.15
-4 -0.81
-5 -0.73
-6 -0.87
-64 0.37
-65 0.4
-66 0.37
-67 0.15
-68 0.15
-69 0.15
-7 -0.55
-70 0.15
-71 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 6 donor
-1 7 donor
-4 16 18 19 20 hydrophobe
-4 6 8 10 23 cation
-6 30 32 33 34 35 36 rings
-6 8 10 23 27 28 31 rings
-6 9 25 26 27 28 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514D0700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.1172
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.907
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17821725061736297386
-10050765 1 18122906430247515074
-10369192 42 17132119039131520630
-11408170 253 18341060692162050568
-11578080 2 17200193043504367691
-11621639 254 18342451599422722044
-12741549 16 17749396992796652461
-13165053 182 18115295675764913117
-13726171 33 18267587901223681848
-13911987 19 18335404774014994239
-14028597 1 17532091593347176291
-14118638 360 18334290938728814298
-14150022 121 18408040688897288213
-15276724 80 18272929418968975118
-15289351 153 18336537232900912810
-15347591 1 18194964046161089322
-16114785 44 18118697517849064801
-18603816 31 10015859890413530767
-20766409 102 18408610266302128733
-22311459 1 18411698820566346050
-24771293 8 18272660056063900075
-283562 15 18335980858093996123
-3418910 222 18187941598474900708
-437795 83 18339914940082299268
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-703.87
-27.46
-6.57
-1.43
-97.17
-13.63
--0.15
-4.66
--1.14
--9.88
-0.21
--2.55
--0.24
--1.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1460.325
-
-> <PUBCHEM_SHAPE_VOLUME>
-405.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL458997.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL458997.sdf
deleted file mode 100644
index cacb98a02f3cd266b201a4ac399fc5d32dc07255..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL458997.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-9934347
-  -OEChem-10062122013D
-
- 58 61  0     0  0  0  0  0  0999 V2000
-   -5.1845   -2.7190    0.0551 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.5666    3.0583   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2021   -3.4341    0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3100    1.3470   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5613    1.1127   -0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6026   -2.8880   -0.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3127   -0.3415    0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3436   -1.6135   -0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4586   -4.0077   -0.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1762    3.2876   -0.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9739    0.7518   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3116    2.3179    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7708    1.9748   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1960    3.4571   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5804    0.1159   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8642   -1.1902    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2780    0.3874   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8856   -2.1841    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6031   -1.8921   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2995   -0.6064   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7979   -2.8340   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0006   -3.7014    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8847    0.8467    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6876   -1.5984   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3493    2.0940    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4749   -2.7304   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9775    0.7825    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7991   -3.9190   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9120    3.2624    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5405    1.9508    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2945    2.2027   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0076    3.1907    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1852    3.5195   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3652    0.3906    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0990   -0.0382   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2649    2.6370    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5457    2.0928    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8401    1.7403   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4914    2.2896   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9061    3.7804   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0996    4.3203    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8519   -1.4441    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0250    1.3773   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3318   -0.3450   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9614   -3.8381   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9498   -3.5630    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2770   -4.7417    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6359   -3.0524    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1945   -0.2665   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6069   -0.1705    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2246    4.2498    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3214   -4.8690   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8371    1.8953    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6615    4.1006    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1893    3.9116    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8584    3.1272   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1028    3.0134   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3631    4.5948   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 31  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 49  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 24  2  0  0  0  0
-  9 21  2  0  0  0  0
-  9 28  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 55  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 43  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 20 44  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9934347
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-93
-82
-110
-112
-33
-118
-102
-10
-71
-42
-119
-50
-84
-116
-86
-61
-41
-97
-89
-121
-108
-113
-80
-98
-87
-55
-123
-117
-90
-105
-37
-51
-111
-81
-70
-99
-44
-120
-76
-74
-20
-48
-27
-67
-122
-107
-54
-57
-21
-60
-109
-32
-101
-47
-85
-31
-22
-66
-73
-96
-115
-95
-26
-30
-104
-34
-100
-53
-58
-14
-88
-29
-103
-43
-83
-69
-24
-64
-15
-7
-56
-106
-25
-68
-52
-75
-5
-62
-23
-77
-12
-35
-59
-40
-78
-11
-49
-19
-63
-92
-45
-18
-36
-6
-79
-38
-39
-114
-46
-72
-91
-13
-16
-65
-4
-8
-28
-94
-2
-9
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.73
-11 0.37
-12 0.37
-13 0.28
-14 0.28
-15 0.1
-16 -0.15
-17 -0.15
-18 0.08
-19 0.1
-2 -0.56
-20 -0.15
-21 0.72
-22 0.28
-23 0.1
-24 0.41
-25 0.09
-26 0.18
-27 -0.15
-28 0.16
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.54
-32 -0.15
-33 0.3
-4 -0.57
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-49 0.4
-5 -0.84
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-6 -0.6
-7 -0.6
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-1 7 donor
-4 6 8 9 21 cation
-6 15 16 17 18 19 20 rings
-6 2 5 11 12 13 14 rings
-6 23 25 27 29 30 32 rings
-6 8 9 21 24 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-22
-
-> <PUBCHEM_CONFORMER_ID>
-0097960B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-138.3446
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18196365038400669434
-100830 39 18270124638527941532
-10290309 65 18342462542820784455
-10670039 82 18199475527348112984
-11135609 187 18339921494836038289
-12107183 9 18264200306547544754
-12788726 201 18341612642039517091
-13560911 43 18118398686176586344
-13583140 156 17751378187215327779
-14394314 77 18270131226980932667
-14790565 3 18190747634254224764
-15347590 135 17971199367727006250
-16992787 43 18343022173792951929
-17809404 112 17749969764133082312
-19304152 47 17968674820494063192
-19319366 153 17838037227841960255
-19611394 137 17614854336386952339
-20715895 44 18049152264535214367
-21033648 29 16516831151254554337
-21049683 271 18052820536227049419
-22393880 68 18342466949925818908
-22956985 138 16608857383828692179
-23559900 14 17987520308408863158
-469060 322 18116448118289010169
-48014 12 18191037887754367724
-550186 7 17843141426604571422
-57527585 21 16988573364162044073
-6036956 94 18119253002474702661
-6371009 1 17980467975996973681
-6677587 24 17030175474296103493
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-633.5
-14.66
-6.47
-1.52
-12.87
-1.76
--0.7
--13.86
-4.93
--3.48
--0.44
--1.26
--1.11
--0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1351.237
-
-> <PUBCHEM_SHAPE_VOLUME>
-350.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL459729.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL459729.sdf
deleted file mode 100644
index 23a49af439c4694294731d43a0105b14d44b5a99..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL459729.sdf
+++ /dev/null
@@ -1,506 +0,0 @@
-135441202
-  -OEChem-10062122013D
-
- 67 71  0     0  0  0  0  0  0999 V2000
-   -1.2343    3.3767    0.7951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2424    1.6280   -1.5526 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7089   -3.1282   -2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6207   -0.0956   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5332   -0.8410   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3938   -1.9821    1.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2952    0.9645    0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5756   -1.8344   -2.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6083    3.4120    0.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4063    3.7964   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2153   -1.1857    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8563   -1.8312   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5681    0.3090    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3585   -1.5412   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0805    0.5226    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7193   -1.4261    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0556    0.1655   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9019   -0.9236    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1837   -2.1436    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4942    0.0942   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4660   -1.1751    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1931   -2.3842    2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0291   -1.8866    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9786    0.3826   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6617   -1.3451   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7178   -3.1568    3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8839   -1.1159   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6300   -0.0143   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3668   -2.1219   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8890    0.1738   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8579    2.2852    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3127   -0.7184   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0161    3.2572    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4576    3.1981    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4316    3.4608    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0747    3.8246   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6762   -1.6544    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6952   -2.9164   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3891   -1.4619   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0799    0.8518    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2002    0.7512    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7424   -1.9933   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8583   -2.0440    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5744    0.1203    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2644    1.6039    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6454   -0.5168    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2797    1.1806   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2949   -0.3631   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8401   -2.5246    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2910   -0.8906   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9310    0.8340   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5869   -0.3325   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2788    0.3535   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4848   -0.3135   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8051   -3.2739    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4781   -2.6406    4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2738   -4.1574    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4713    0.8057    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5274    1.0265   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8697    2.2718    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9194    2.6655   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9441   -2.4812   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2463   -0.6129   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9178    2.9254    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4370    4.2682    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4654    2.8835    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6326    4.1091   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 28  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 62  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 36  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 46  1  0  0  0  0
- 17 47  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 49  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 26  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 64  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 66  1  0  0  0  0
- 35 36  1  0  0  0  0
- 36 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135441202
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-98
-17
-96
-48
-71
-114
-157
-47
-109
-69
-118
-25
-135
-77
-165
-177
-154
-155
-195
-143
-194
-95
-162
-117
-43
-137
-184
-107
-127
-106
-169
-97
-87
-67
-140
-191
-46
-138
-58
-141
-166
-88
-170
-193
-121
-164
-89
-92
-75
-189
-76
-65
-110
-70
-39
-31
-119
-139
-91
-94
-90
-142
-176
-126
-132
-122
-183
-45
-83
-146
-134
-173
-151
-63
-133
-40
-35
-160
-128
-161
-188
-85
-12
-5
-44
-54
-61
-190
-8
-49
-28
-131
-179
-60
-182
-178
-113
-13
-93
-41
-34
-21
-53
-125
-108
-66
-111
-84
-59
-29
-153
-167
-16
-7
-130
-55
-196
-123
-102
-27
-86
-180
-148
-38
-72
-163
-23
-36
-116
-156
-81
-26
-147
-57
-99
-68
-186
-185
-18
-10
-192
-22
-4
-51
-112
-42
-129
-168
-52
-145
-159
-171
-158
-172
-14
-78
-33
-11
-144
-175
-124
-62
-3
-82
-30
-20
-150
-149
-32
-187
-152
-105
-181
-73
-80
-103
-24
-6
-174
-104
-79
-136
-9
-115
-120
-37
-64
-101
-50
-15
-19
-2
-100
-56
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.12
-10 -0.71
-11 0.14
-14 0.27
-15 0.27
-16 -0.14
-17 0.27
-18 -0.15
-19 -0.15
-2 -0.34
-21 -0.15
-22 -0.14
-23 0.23
-24 0.34
-25 0.14
-26 0.14
-27 0.06
-28 0.1
-29 0.62
-3 -0.57
-30 -0.15
-31 0.37
-32 -0.04
-33 0.26
-34 -0.3
-35 0.12
-36 0.14
-4 -0.81
-48 0.15
-49 0.15
-5 0.03
-54 0.27
-58 0.4
-59 0.15
-6 -0.57
-62 0.37
-63 0.15
-66 0.15
-67 0.15
-7 -0.87
-8 -0.54
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 acceptor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 cation
-1 7 donor
-1 8 donor
-3 5 6 25 cation
-5 5 6 21 23 25 rings
-5 9 10 34 35 36 rings
-6 16 18 19 21 22 23 rings
-6 4 11 12 13 14 15 rings
-6 8 27 28 29 30 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812AB3200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.554
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.08
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10864689 126 18333449833249187267
-11115154 58 17846221025699076721
-11828042 279 17683515509938154775
-12645989 146 18058184838499568830
-12788726 201 18263381204812765426
-13111901 137 17604412034772452765
-13402501 40 18337394954321734352
-1361 2 18201442540385780198
-14400156 260 18191871115767711785
-14725015 67 18336251389325257920
-14931854 50 18334300829521168445
-15082195 135 18131346436468740835
-15351339 4 18261388880399089432
-16067689 134 18050573937535032753
-16067689 302 18197500834883118479
-18365409 1 16985205440025102961
-19311894 1 17405723480219989178
-20554085 129 17603579742597209379
-20587220 17 17917701452730403933
-20642791 35 18408878543307737273
-21033648 29 17604143839101046639
-21133410 38 17987536899302824713
-21857420 4 18336277807753654244
-23522609 53 15984005746513477995
-23559900 14 18131346441122553923
-24893992 56 18186515540899964491
-3918712 181 17603303765115510029
-4066623 53 18336824183090221220
-437795 70 18269295494748109132
-4403749 210 17263556012622380680
-6086070 43 18334864952259703162
-77296 10 17914902164876516631
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-694.72
-18.68
-4.87
-2.34
-39.72
-4.75
--0.26
-2.66
-17.18
--5.21
--1.89
--0.44
--1.9
-3.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1490.237
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL460472.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL460472.sdf
deleted file mode 100644
index c28b4f02bdcda0af9475f6d9b5a341ef4707048a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL460472.sdf
+++ /dev/null
@@ -1,450 +0,0 @@
-24764449
-  -OEChem-10062122013D
-
- 69 73  0     1  0  0  0  0  0999 V2000
-   -5.6224    1.9491    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7387   -1.1398    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7982    2.8553    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5509    1.7651    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3772   -2.3373    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3377    0.5802   -0.7695 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.8537   -0.6068   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8207    0.7159   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4253   -0.0596    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1162   -0.1818   -2.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6802    1.0263   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8031    1.2730    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2738    1.4822   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1692    0.9856   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9969    2.1933    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9515   -0.0275    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5344   -0.3881    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4987   -1.8608   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4575    2.8337   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8749    1.6269   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5115   -2.0208   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1212   -2.9349    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1464   -3.2549   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7561   -4.1690    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7687   -4.3290   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5632    0.9816    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9479    2.3039    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3045    2.5750    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2221    1.5304    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7358    0.2428    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4092    0.2409    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4157    1.1060   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2489   -0.3908   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5759   -0.0003    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2355   -1.2502   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2766    1.3233   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4014   -1.4902    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5708   -0.8646    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1449    0.6606   -2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1935   -2.9450    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8946    1.9545   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4622    0.3370   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0796    2.4235    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8743    3.1559    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9371    1.7402    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6767   -0.7089    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3090    0.1917    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9983   -0.5361    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0355    2.7579   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9881    3.5021   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5070    3.3032   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7005    2.0957    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7942   -1.2332   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3595   -2.8429    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0300   -0.2722   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9253   -3.3841   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4667   -5.0038    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2619   -5.2903   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2955    3.1612    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6425    3.6004    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3888   -0.6243    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9367    0.4789    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8614   -1.7171   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5265    1.9938   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6918   -1.0448    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0854    0.7934   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6073   -3.5941   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7723   -2.1995   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9145   -3.5859    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 52  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 20  2  0  0  0  0
-  4 29  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 37  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 13  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 26  2  0  0  0  0
-  9 30  1  0  0  0  0
- 10 33  2  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 22  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 53  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 54  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 56  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 57  1  0  0  0  0
- 25 58  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 60  1  0  0  0  0
- 29 30  2  0  0  0  0
- 30 61  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 38  2  0  0  0  0
- 34 62  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 63  1  0  0  0  0
- 36 39  2  0  0  0  0
- 36 64  1  0  0  0  0
- 37 38  1  0  0  0  0
- 38 65  1  0  0  0  0
- 39 66  1  0  0  0  0
- 40 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24764449
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-30
-88
-110
-99
-41
-103
-36
-49
-81
-108
-77
-39
-105
-71
-57
-83
-43
-60
-22
-92
-93
-21
-102
-19
-91
-111
-24
-14
-66
-112
-109
-86
-52
-56
-7
-85
-65
-15
-104
-80
-8
-82
-31
-72
-100
-97
-29
-107
-70
-59
-20
-106
-25
-113
-17
-58
-96
-27
-46
-42
-23
-75
-89
-50
-6
-101
-54
-67
-37
-45
-5
-34
-73
-38
-69
-115
-64
-53
-47
-51
-9
-55
-1
-63
-87
-114
-84
-28
-79
-32
-2
-61
-18
-98
-13
-90
-62
-26
-68
-95
-16
-44
-35
-11
-3
-78
-12
-74
-76
-33
-10
-48
-40
-94
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-52
-1 -0.68
-10 -0.62
-11 0.37
-12 0.28
-13 -0.04
-14 0.03
-17 0.62
-18 0.12
-19 0.14
-2 -0.57
-20 0.62
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.43
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.57
-30 0.16
-32 0.08
-33 0.31
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.15
-39 0.16
-4 -0.17
-40 0.28
-5 -0.36
-52 0.4
-53 0.15
-54 0.15
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.49
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-7 -0.16
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 1 donor
-1 10 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-3 12 15 16 hydrophobe
-5 6 7 13 14 17 rings
-6 10 31 32 33 36 39 rings
-6 18 21 22 23 24 25 rings
-6 31 33 34 35 37 38 rings
-6 9 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0179E02100000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-168.7961
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.083
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10119406 146 17821732740842079947
-10677351 14 18408886269458615772
-11135926 11 18411131399419789335
-11672396 167 18411692218674098191
-11828532 37 18272364296722061578
-12539747 164 18187648068368735803
-12539765 74 10809609399485437336
-13627175 4 18187645838146637963
-13782708 43 18270119140146662005
-13811026 1 18131068255589268447
-14344974 204 18127689542389263151
-15183329 4 18187081758727294664
-15230672 131 18335417946404461627
-15361156 5 18114473348509537405
-1577012 14 18187370960434859644
-16990366 60 18340763832279396688
-16994733 274 10303818687573081502
-17324776 126 17481694670213932479
-20105231 36 17822302279686594985
-2026 5 18412822495385172038
-21130935 74 18269833267239589248
-21792965 169 17676497167987675254
-21927370 108 18116160051482154995
-23522609 53 18118714151414578085
-25025965 108 17987784350261493975
-335507 130 17895196558659122914
-3383291 50 17988923417915229374
-3504750 166 18335137583920038389
-397638 26 17561366192366219110
-4169191 19 10952050048083029560
-44802255 64 13117998903646453113
-4516262 110 10447391795737918857
-4616759 239 17775289344394546273
-4625314 4 18408599284286881365
-504579 68 17095516327186450950
-5718773 13 18339637948929943766
-58083652 198 14764625326342572755
-58902169 19 17458350732120673908
-6441014 3 17690561206156281467
-6691757 9 14117800236841179533
-9831232 110 17988657289367532540
-9962374 69 18113336406673942584
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-768.93
-33.78
-4.15
-1.67
-43.85
-3.87
-0.32
-23.48
--3.81
--8.01
-0.2
-1.39
--0.09
--3.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1692.14
-
-> <PUBCHEM_SHAPE_VOLUME>
-411.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL460702.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL460702.sdf
deleted file mode 100644
index a29cd68e8c127a784c0745c82131954927a042be..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL460702.sdf
+++ /dev/null
@@ -1,417 +0,0 @@
-24794418
-  -OEChem-10062122013D
-
- 55 58  0     0  0  0  0  0  0999 V2000
-    6.5180    3.1934    0.4524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.7027   -1.1967    2.7380 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0802    4.1109   -0.3434 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1990   -3.6853   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9504    0.8152    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0181    0.7346    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8240   -2.1275    1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6566   -0.2926   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3250   -0.4294    0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7427    0.1391   -1.8294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3619    2.4184   -1.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4901   -1.3914    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3771   -0.1746    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9500   -2.5306   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5464    0.8521   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0612   -1.5148   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2773   -2.5970   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1246   -1.3668    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0343   -0.1335    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9277    0.6630   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0211    2.1421   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7151   -0.8232    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6922    0.8475   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4584   -3.7288   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7837    1.7639   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8771    3.2428   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7117    0.4495    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0539   -0.5316    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0309    1.1390    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2584    3.0538   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6400   -5.0020   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9268    0.5593    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6891    1.6161   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0715   -0.7073   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5748    1.3560   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9848   -0.8636   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0403   -1.5751   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6226   -3.5275   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7425    0.1180   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3789   -0.3201   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9586    2.3386   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2730   -1.5946    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1726    1.3936   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1321   -3.7200   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7807   -2.8701   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8591    1.6182   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4695    4.2469   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5241    1.9129   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0561   -5.0704   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2898   -5.8805   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0440   -5.0401   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5040   -1.5601    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1371   -1.8319   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9935    2.2008   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9984    3.3608   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 27  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 16  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 35  2  0  0  0  0
- 10 36  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 54  1  0  0  0  0
- 11 55  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 31  1  0  0  0  0
- 24 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 46  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 29 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 52  1  0  0  0  0
- 36 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24794418
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-92
-102
-19
-77
-75
-86
-60
-106
-13
-41
-30
-45
-89
-20
-85
-52
-94
-49
-70
-100
-65
-83
-64
-7
-68
-73
-111
-82
-26
-22
-93
-67
-76
-103
-96
-91
-80
-40
-5
-78
-59
-33
-88
-84
-95
-9
-101
-81
-74
-99
-36
-63
-51
-37
-90
-38
-87
-55
-44
-71
-12
-23
-46
-24
-104
-42
-39
-108
-31
-97
-8
-18
-61
-79
-72
-27
-47
-54
-10
-107
-35
-62
-16
-58
-4
-110
-11
-50
-53
-25
-17
-69
-32
-105
-34
-48
-57
-43
-29
-6
-28
-66
-3
-109
-21
-56
-98
-14
-15
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.18
-10 -0.62
-11 -0.9
-12 0.03
-13 0.62
-14 0.08
-15 0.12
-16 -0.04
-17 -0.15
-18 0.62
-19 0.12
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.28
-25 -0.15
-26 -0.15
-27 0.08
-28 0.19
-29 -0.15
-3 -0.19
-30 0.19
-32 0.08
-33 0.18
-34 -0.15
-35 0.41
-36 0.16
-37 0.15
-38 0.15
-39 0.37
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-6 -0.17
-7 -0.57
-8 -0.29
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 11 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-3 10 11 35 cation
-6 10 32 33 34 35 36 rings
-6 15 20 21 25 26 30 rings
-6 19 22 23 27 28 29 rings
-6 8 12 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-017A553200000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-136.9112
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.824
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 12468356864705155416
-10190206 1 17845941727996536841
-10369192 42 18410571769971771821
-10454371 7 18413390942796265009
-10906281 52 17822010917426234402
-10939801 23 18113617854947958997
-11991303 11 17774996929345108399
-12013929 112 18335995168850725926
-13757389 114 18341046428242929119
-13782708 43 15913326927076432298
-14400156 260 18186516571529260968
-14664723 55 18343304722073818817
-15064981 113 17131552747936363589
-15064981 194 17896606279001391423
-15183329 4 18273502264901306922
-15188451 53 11024107642442814618
-15198563 99 17984402295928989639
-15276724 80 17749664104564260684
-15297060 5 18273216374925102097
-15419008 91 17702370923031240104
-15439362 3 18268430131984849839
-1577012 14 18187639202632772169
-16728433 281 18271535195091406688
-16990366 60 9222644719183906141
-19304144 158 17483096530216292752
-20505436 4 18187079551156920427
-21133410 127 17973160630995408325
-21781055 127 17916587518675444299
-22149856 69 12108063306457511269
-23522609 53 17894633673388771316
-23559900 14 17702381939194774410
-23576562 1 18264204884824433189
-24771293 8 17970341732500798924
-24771750 20 18200030621696483687
-406291 66 11815896747582805284
-4073 2 17749112192518684371
-44802255 64 18200880672695883831
-44880568 143 18339926042958075480
-4516262 110 17895464853030113527
-50009960 94 8141496009539467441
-508180 173 18341050804134102936
-5265222 85 18342173422949537955
-5718773 13 11312052149513155913
-5758199 1 17530966877701527536
-5911458 16 18040439879756361749
-5937810 71 18187931720118834644
-6328613 192 18114465638737259932
-6697151 62 15841547488206183626
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-684.78
-25.49
-4.73
-1.55
-14.03
-2.55
--0.4
--27.05
-10.18
--7.65
-2.1
-2.76
-0.69
--0.55
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1492.36
-
-> <PUBCHEM_SHAPE_VOLUME>
-373.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL460746.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL460746.sdf
deleted file mode 100644
index 663b77a1689544883691f6c0fd45ecaec90b0b9c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL460746.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-3142817
-  -OEChem-10062122013D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-    5.0390   -0.2770   -1.4575 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2545   -1.2549   -1.6978 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7218    3.0958   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0311    1.6813    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4056   -0.8639    1.1525 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -9.0691   -1.9658   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8783   -0.1852    1.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4450    1.0821   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4027   -0.1998   -0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6624   -1.2166    0.2049 N   0  3  0  0  0  0  0  0  0  0  0  0
-    3.2420    1.2014   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3485    0.2762    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9396    0.7025   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8573    1.5804   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1601   -1.2289   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9187   -1.0499    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4604    2.5796   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0765    2.9578   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3781    3.4575   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1797   -2.0731   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7279   -1.7415    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9659   -2.7458   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7446   -2.5836    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7137    0.1482    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0121   -0.0658   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3106    0.6329    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5284    0.5364    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1594   -0.6757   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3206   -0.7535    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8462    0.0805    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4773   -1.1315   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7966   -0.3702   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2425    3.6535   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5416    4.5317   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3581   -2.2045   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5638   -1.6221    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1383    1.7805    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7604   -3.4041   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3662   -3.1150    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7578   -1.0655   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1731    1.1806    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5550   -0.9597   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4744    0.3945    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8160   -1.7716   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3828    2.3862    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3 17  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 17  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 21  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 41  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 42  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 43  1  0  0  0  0
- 31 44  1  0  0  0  0
-M  CHG  2   5  -1  10   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3142817
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-41
-39
-53
-35
-38
-17
-57
-28
-54
-15
-40
-22
-31
-46
-51
-5
-37
-55
-42
-52
-49
-8
-43
-48
-21
-47
-50
-30
-13
-27
-19
-56
-36
-29
-26
-45
-24
-18
-34
-14
-20
-3
-23
-44
-11
-16
-32
-6
-12
-2
-7
-10
-33
-4
-9
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.08
-10 0.91
-11 0.05
-12 0.33
-13 -0.15
-14 0.12
-15 0.04
-16 0.23
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.38
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.09
-25 0.5
-26 0.54
-27 -0.15
-28 -0.15
-29 0.13
-3 -0.53
-30 -0.15
-31 -0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.15
-4 -0.57
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.45
-5 -0.52
-6 -0.52
-7 -0.57
-8 -0.55
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 5 anion
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 1 7 12 15 16 rings
-6 11 13 14 17 18 19 rings
-6 15 16 20 21 22 23 rings
-6 24 27 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-20
-
-> <PUBCHEM_CONFORMER_ID>
-002FF4A100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.2638
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.162
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13830129498779510817
-10280341 67 15481846563369213339
-10411042 1 18337671915636190676
-10666366 153 18041273301755053069
-11211813 74 9223240637279937043
-11386260 185 16226055521648301830
-11456790 92 17704079508186809179
-11578821 258 9727642692151087171
-11638347 137 18261679259808115075
-11719270 70 17775574152128812743
-12107183 9 18272368697961077798
-12539765 74 11747199253059009113
-12592606 108 18410012130541622171
-13383668 362 17915725677884911810
-13533116 47 18340767138903554848
-13673619 4 17968094201192911884
-13685833 64 18409448072934817012
-13692115 27 18340772533989308876
-13782708 43 17967810552572099061
-14202775 3 18188494701055275715
-14347424 109 18272369806405622296
-14675020 138 15339125632302445700
-150020 25 14129069097027753826
-15198563 99 16081361917710869447
-15419008 145 18271810065025094449
-1577012 14 17917149519836913437
-16994733 274 11167944649698051791
-1754911 235 11602542017844276795
-19301679 30 18200597995396952420
-1979834 28 17346602937763521134
-19841028 212 18409448115362153691
-20028762 73 18273216383082779742
-20165401 70 18412541046003789231
-2026 5 18335136436689068579
-20982279 24 17895774941016037315
-21033648 29 12967126142359566060
-21130935 74 18196091260691213443
-21267235 1 18411139117317666996
-21344244 78 17704070690545662408
-21365058 113 17240206538300804644
-21585481 151 18059577962586831150
-21792934 111 17489868224694404873
-21895431 317 18409443657746445163
-23522609 53 18120126972322002444
-23569917 315 18339084895531732327
-23569943 247 18188206499040921787
-23576562 1 13263263137292564779
-25242607 90 18342165640927876746
-255183 451 18334017177455546692
-306946 40 13829854566161781395
-3383291 50 18411416198327316314
-34797466 226 16371007459321287149
-3504750 166 18201996617300771429
-406291 66 18410854339215739290
-4073 2 18045784751860285088
-42767 46 18410851053497745019
-437795 160 15841261641390608903
-4403749 210 11311766298898934933
-444735 82 10159708992423104867
-445580 126 10015582788335889782
-4516262 110 18045503277116619100
-4616759 239 16271934840027595139
-5080951 261 15195267730712939069
-5104073 3 18059574762239433977
-54039377 194 18335140835747948718
-6058803 2 17770772721656564645
-6081469 158 17967530177940394981
-9962374 69 18340481253226987702
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-602.26
-29.04
-3.16
-1.3
-36.89
-2.16
--0.05
--26.89
--6.66
--5.89
--0.02
--0.68
--0.65
--1.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1306.322
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL460989.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL460989.sdf
deleted file mode 100644
index fcb20ee98a8e478934b849a7df2bea15f53a24d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL460989.sdf
+++ /dev/null
@@ -1,312 +0,0 @@
-23378546
-  -OEChem-10062122013D
-
- 52 57  0     0  0  0  0  0  0999 V2000
-   -2.2877    3.0878    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6293   -4.7975    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4117   -1.1367   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4718   -1.1983   -0.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1407    3.9370    0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3799   -0.3691   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0018   -0.6809   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8734    0.9340   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9482    0.3827    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9432    1.9654    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4350    1.6729    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4998   -2.1103   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2983    0.8685   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7460   -2.2461    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3870    0.0209   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6404   -0.4770   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1832    3.4346    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7959   -1.2642    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1128    2.9473    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4568   -2.6356   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3334    1.8276   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3643    0.8457   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9630   -0.9149   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1466   -1.6391    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6129   -3.4000    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6614    1.4060   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1023   -0.7695   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9693    0.0540   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7087    0.4632   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3312   -0.2087   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7180   -2.4117   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1950   -2.8135    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5091   -2.0441    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1211   -3.2740    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8179    3.6537    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5725    3.8977   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5943   -2.9380   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2889   -2.9000   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3384    4.9081    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1134    2.8868   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0961    1.7956   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2222   -1.9642   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4481   -2.6200    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5642   -3.1411    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8225   -3.1815    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4598    2.1433   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0072   -0.2532   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3915    1.1750   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7484   -5.2462    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3261   -0.6623   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1182   -0.0361   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3719    0.7242   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 49  1  0  0  0  0
-  3 27  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 39  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7  9  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 29  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23378546
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.14
-11 0.09
-12 0.14
-14 0.14
-16 -0.15
-17 0.44
-18 -0.14
-19 0.54
-2 -0.68
-20 0.26
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-26 -0.15
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.28
-39 0.37
-4 0.05
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.4
-5 -0.73
-6 -0.15
-7 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-5 4 6 8 13 16 rings
-5 5 10 11 17 19 rings
-6 13 16 21 23 26 28 rings
-6 15 18 22 24 27 29 rings
-6 6 7 8 9 10 11 rings
-6 7 9 12 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0164BA7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.8539
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.199
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18412254026582819922
-10050765 1 18195246607473790804
-10411042 1 18194680354453830562
-10906281 52 18269015187496321629
-10967382 1 18339645641295492192
-1100329 8 18196092368128072350
-11513181 2 17986674761895967535
-11578080 2 17242441725338757006
-11719270 70 18408597068204952250
-11963148 33 18335692892705029979
-12011746 2 18411984692987700573
-12107183 9 17619070529686509587
-12166972 35 18041000661067641132
-12236239 1 17489593394010585749
-12516196 113 18343301500246368717
-12553582 1 18341880918264358422
-12788726 201 18339077094809806696
-12838862 33 18339907316705148308
-13140716 1 18123755510884538888
-13402501 40 18336546105263576813
-13540713 5 18121789322565040488
-13911987 19 18190197843637415324
-140371 6 18338248140352017232
-14681490 219 18411697677967466669
-14790565 3 18338243781387778572
-14840074 17 17775287187614146597
-14866123 147 17329989097608294387
-14931854 50 18335701615903758543
-15196674 1 18411421700132306300
-15351339 4 18261945238041499777
-15439362 3 17907295803586975976
-16087824 20 18340209597047383401
-17492 89 18124031226505790950
-17980427 23 17274281533490753193
-18608769 82 18042128816518187563
-19319366 153 18335699477131974982
-19591789 44 18122348149081066018
-20642791 13 18271534104100485089
-20775438 99 17395811472768630316
-21236236 1 18271813388965764761
-21267235 1 18341339941690671116
-21279426 13 18337952290409859237
-21421861 104 18189900820895066938
-21641784 216 18188790386865257948
-21792934 111 18341600521404021864
-221357 26 18410568501301394149
-22311459 1 18411138064760678448
-23558518 356 18048609126712145544
-23559900 14 18267016340261569409
-23569914 152 16978429045981700389
-24771750 20 17901962064338074989
-283562 15 18340772537492602345
-3004659 81 18187363242515551004
-3178227 256 18337684125879605795
-335352 9 18339080496534681269
-3380486 145 18191606326633366379
-34934 24 18412260674833647518
-350125 39 18408604790693242053
-4073 2 18114186392595505011
-46194498 28 17749669705085934189
-463206 1 18268147732914976343
-5283173 99 18260543390259285821
-5486654 2 18338524152989943356
-59755656 215 18408604768527101279
-6004065 56 18199742721173507511
-70251023 43 18058181518263183854
-9709674 26 18198633133737071702
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-589.82
-12.75
-4.32
-0.79
-9.6
-0.6
-0.02
-2.28
--3.41
--2.67
-1.43
-0.19
-0.06
--0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1345.087
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL460990.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL460990.sdf
deleted file mode 100644
index 3e727b5fbea71718aeb01d8c4d7eb4f670fb919c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL460990.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-9823787
-  -OEChem-10062122013D
-
- 58 63  0     0  0  0  0  0  0999 V2000
-   -1.5498   -3.3661   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9622    0.4514    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6491    4.9263   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8667    1.3139    0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6774   -4.0223   -0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4443    0.5791    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8467    0.3919    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4496   -0.8601    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4098   -0.5646    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6056   -1.9682   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2054   -1.8003   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1817    1.9572    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8671   -0.6681    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4874    1.9944   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8673   -0.3355    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0952    0.7005    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9646   -3.4068   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4150    0.9143   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3766   -3.1247   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7357    2.7406    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9818   -1.5298   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7293   -1.2546    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3792    1.2539    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7896    1.1653    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7412    3.5376   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6301    0.2046    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0973   -0.9958    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2726   -0.9922    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4661    0.3798    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6947    0.6832   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7661   -0.3866   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2916    2.0817   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3612    2.2206    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4192    2.7273   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2994    1.8319   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9474    2.9832   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5613   -3.5534   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4495   -3.8477    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8884    2.9542    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5808    3.0654    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5538   -5.0037   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8515   -2.6027   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3511   -2.1842    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5489    2.3207    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1871    2.1268   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6726    3.3743   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9270    3.2679   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7392   -1.7370    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1322   -1.6543   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4766    0.7779    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0413    0.6140   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4080    5.1599    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3514   -0.2423   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3104   -1.3822   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4468   -0.3789    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8661    2.2940   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5072    2.8387   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9511    2.1997    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 26  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  8  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 28  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 48  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9823787
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-2
-3
-7
-6
-8
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 -0.14
-11 0.09
-12 0.14
-14 0.14
-16 -0.15
-17 0.44
-18 -0.14
-19 0.54
-2 -0.36
-20 0.26
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.28
-26 0.08
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.68
-30 0.28
-4 0.05
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.73
-50 0.15
-52 0.4
-6 -0.14
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 cation
-1 5 donor
-3 30 31 32 hydrophobe
-5 4 7 8 13 16 rings
-5 5 10 11 17 19 rings
-6 13 16 21 23 28 29 rings
-6 15 18 22 24 26 27 rings
-6 6 7 8 9 10 11 rings
-6 6 9 12 14 15 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0095E62B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.9869
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.273
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335976550441992384
-10050765 1 18193558002189078002
-10165383 225 18413671309813143176
-10411042 1 17763746490585248390
-10835480 77 18336824179465303397
-10906281 52 18189354419534733833
-1100329 8 18340488979925796624
-11421498 54 16916790613117655027
-11578080 2 16372399260743167135
-11719270 70 18412539881904063186
-12236239 1 17417812808041040435
-12838862 33 18340470215145225608
-12925494 130 17770768315664126112
-13140716 1 18266744765057960002
-13402501 40 18408324362907310121
-13583140 156 17241863519666579416
-1361 2 18411418388923524211
-14117953 113 18411140216687006828
-14790565 3 18266743678452151093
-14955137 171 18336273375241155340
-15131766 46 16155701161891131734
-15274700 147 15948523681810064805
-15439362 3 18266175230925721472
-15927050 60 17907584975598203316
-16087824 20 18337674122790418916
-16728300 4 17535724340736570234
-18681886 176 18411695491512829592
-19591789 44 18339645662791538202
-20028762 73 18202562873561554278
-20715895 44 18411700993228545064
-21033648 29 18201703056138488304
-21133410 127 17752195347514802093
-22224240 67 18272364278381558386
-22311459 1 18410856538170227842
-23558518 356 17976251667354674186
-23559900 14 18408601478782820625
-23569917 315 18271814531475168703
-23569943 247 16627738842162675718
-23576562 1 18192160493267605540
-249057 3 18410857689775494060
-255183 451 17841719499977109166
-3178227 256 18410304609208474697
-335352 9 18412827989090688958
-338550 245 18336269062972710054
-350125 39 18409451409945382724
-3633792 109 18271243808141643913
-4017518 198 17703799124348738862
-4073 2 17895481422185786499
-4093350 32 17060064675083163535
-59755656 215 18335423422087129495
-6371009 1 18341894086819217745
-6669772 16 17988368079229386846
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-630.97
-15.82
-4.28
-0.8
-18.88
-0.55
--0.03
-4.86
-0.52
--3.33
-1.22
-0.44
-0
-0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1423.072
-
-> <PUBCHEM_SHAPE_VOLUME>
-335
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL461139.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL461139.sdf
deleted file mode 100644
index 4ef46067775cf866f9a1945cc02768a17b5bbbc8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL461139.sdf
+++ /dev/null
@@ -1,419 +0,0 @@
-135524168
-  -OEChem-10062122013D
-
- 54 58  0     0  0  0  0  0  0999 V2000
-    8.8837   -2.3672    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4598   -3.2760   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0644   -0.9862   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7433    0.5695    0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8657   -0.4946    1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1119   -2.4936   -0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2918    2.9629    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1720   -1.7828   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4251   -0.4645    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7117    0.1030   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5295   -2.9053    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8012   -1.6178    2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3033    0.5860   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2256   -0.1630   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0766    1.7823   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6941    1.4806   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9210    0.2843   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7719    2.2297    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6215    0.3437    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0981   -1.2972   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4880    1.2347    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6511   -0.4271    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8158   -0.8137   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3334    1.9476   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2070    0.7447   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1520    1.6419   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2246    1.1724   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8653   -2.4495   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6722    2.5878    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5517    3.4026    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5431   -1.5351    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0514   -1.1466   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8870   -2.2264   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2742    0.2270    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5878    0.0756    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7584   -0.2404   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4287    0.9335   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7024   -3.6158    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3928   -3.4629   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1287   -1.2266    3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9496   -2.2846    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3903   -1.0943   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9073    2.3750    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1166   -0.3217   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6149    3.1640    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1193   -1.2591   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8824    1.3377    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2394    3.0061   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0309   -0.3084   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3026    0.1076   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6494    3.0261    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7337   -3.2658   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6414    4.4659    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5517   -1.7417    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 28  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 31  2  0  0  0  0
-  6 28  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 26  2  0  0  0  0
-  7 30  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 43  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 23  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 29  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 50  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 51  1  0  0  0  0
- 30 53  1  0  0  0  0
- 31 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135524168
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-70
-85
-6
-97
-24
-69
-101
-52
-73
-99
-78
-94
-75
-88
-27
-62
-36
-65
-67
-33
-56
-49
-48
-9
-30
-11
-47
-90
-2
-86
-19
-12
-77
-25
-71
-46
-80
-17
-22
-13
-53
-60
-93
-96
-4
-66
-91
-74
-26
-72
-35
-57
-23
-3
-32
-38
-63
-104
-16
-44
-81
-7
-34
-42
-103
-59
-54
-98
-76
-50
-15
-8
-37
-92
-20
-64
-5
-61
-82
-58
-87
-40
-43
-102
-68
-41
-10
-55
-18
-14
-28
-83
-84
-51
-79
-39
-89
-29
-21
-95
-100
-45
-31
-105
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.41
-11 0.28
-12 0.28
-13 -0.14
-14 -0.15
-15 -0.15
-16 0.03
-17 -0.15
-18 -0.15
-19 -0.2
-2 -0.57
-20 -0.09
-21 0.05
-22 -0.03
-23 -0.15
-24 -0.18
-25 -0.15
-26 0.34
-27 -0.18
-28 0.72
-29 -0.15
-3 -0.81
-30 0.16
-31 0.45
-4 0.03
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.27
-48 0.15
-49 0.15
-5 -0.58
-50 0.15
-51 0.15
-52 0.37
-53 0.15
-54 0.06
-6 -0.49
-7 -0.62
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 6 donor
-1 7 acceptor
-5 4 19 20 22 23 rings
-6 1 3 8 9 11 12 rings
-6 13 14 15 16 17 18 rings
-6 5 6 20 22 28 31 rings
-6 7 21 25 26 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813EF4800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.2881
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.02
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11887957640265938189
-10100884 174 18408603665290855226
-10119406 146 17967819357851701179
-10625338 86 13614250248164654027
-11386260 185 15285648724476179566
-11408170 132 7925637717968433312
-11973863 73 18260554381824109297
-11991303 11 15792021141841308235
-125118 31 9871747993010584940
-12539765 74 8070036583706973960
-13008946 119 17770509630290784049
-13248334 5 17979075217141693653
-13383668 254 15267050420599157537
-13627175 4 18187086160984520723
-13692114 37 18334573564873168994
-13782708 43 18410292489460163556
-14251757 52 10664098952891844446
-14428016 204 10952051164727086218
-15064981 113 15068331303033230707
-15064981 194 9222931700155598685
-15198563 99 16805873053556792581
-15347591 1 18410855443545684348
-16126227 98 9655578508898895309
-1754908 1 17060618906231868170
-1818759 1 18187372025259577794
-19841028 212 18411140276853582368
-2026 5 18187362078653884378
-20982279 24 17822591459729237459
-21095123 293 11023832772815192707
-21130935 74 18270681945025678576
-21585483 132 18040707036108628114
-21987483 16 18197775720213822595
-22002106 203 17845079835730220463
-22149856 69 17131568166979491744
-22864921 47 18411691085013715694
-23522609 53 18052576336744779185
-23569943 247 18411141381456782347
-23576562 1 13335604408907799851
-25025965 108 18271515473192381383
-25242607 90 18343298192952531448
-255183 313 16630520747786848756
-3383291 50 18410293601492917362
-3504750 166 18412262827197948773
-3711267 37 9943517549014309174
-3986486 107 13118279240599436038
-406291 66 18334856113026570530
-42767 46 18186795873246874874
-439807 62 18409735066396058773
-44802255 64 13262688040939704625
-4616759 239 17489594437798402979
-4756088 132 17477197705562038263
-5470011 282 17531534285920484852
-5718773 13 18409729560706804340
-57303763 39 18337669704525034418
-5874358 3 17604132741754783186
-5937810 71 11386369205554796583
-6201320 221 16661747888182516250
-6289498 60 11383841432797283134
-9953998 17 16343701041275141647
-9962374 69 18335139813355561692
-9980921 7 11383828243674507849
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.32
-32.61
-3.63
-1.25
-12.77
-0.16
--0.23
-34.97
--7.01
--1.49
--0.12
-1.6
-0.68
--3.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1326.117
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL461140.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL461140.sdf
deleted file mode 100644
index 5d5f32bbf7c45602a6477824599a325ede83a5a1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL461140.sdf
+++ /dev/null
@@ -1,462 +0,0 @@
-135524085
-  -OEChem-10062122013D
-
- 53 56  0     0  0  0  0  0  0999 V2000
-    6.5124    1.1444   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7263    3.3869    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7764   -0.9909   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9742    0.5123    0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0517   -0.3209   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4135    1.9906   -0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9943   -2.5884    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6148   -0.4063    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2447    1.1321    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7777   -0.0595   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3816   -1.1490    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8784    0.9173    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7833    1.2777    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1610   -0.5037    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6620    0.3551   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1071    2.2889    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4101   -2.5132    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0064   -1.2616    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2962    0.5581   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8026   -0.6428   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2946   -0.6329    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8144    0.7277   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1997   -3.1812    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8474    1.2788    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7026    0.1265   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4850   -1.2768    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1895    1.3355   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1561   -0.8197   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9428    0.7350    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9093   -1.4201   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1723    1.6459    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8837   -1.9511   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9802    2.0519   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4125    1.8212    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1081    0.5595   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4574   -0.3550    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9388   -0.1979   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3325   -3.0645    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1040    2.7352   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2593    0.4336   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8800    0.6900   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7309    0.6909    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1834    2.2164    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3301    1.5157    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0219    0.9959   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5964   -0.4513   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1026   -0.5242   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1668   -4.2452    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5168   -2.3500    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2943    2.4085    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9849   -1.4571   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1151    1.3769    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8167   -2.4942   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 23  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 17 23  2  0  0  0  0
- 17 38  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 27  2  0  0  0  0
- 19 28  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 29  2  0  0  0  0
- 20 30  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 49  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135524085
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-134
-60
-32
-109
-37
-26
-120
-138
-69
-55
-84
-106
-46
-94
-100
-67
-62
-110
-58
-29
-71
-63
-9
-96
-66
-143
-112
-85
-128
-4
-118
-79
-78
-155
-52
-17
-99
-24
-13
-105
-73
-43
-72
-81
-49
-83
-57
-39
-89
-125
-111
-18
-97
-2
-33
-139
-11
-31
-157
-123
-7
-5
-87
-47
-122
-51
-16
-95
-104
-14
-141
-145
-151
-88
-42
-8
-74
-80
-135
-44
-35
-137
-121
-131
-41
-101
-82
-136
-108
-50
-150
-114
-129
-54
-19
-92
-6
-119
-86
-127
-102
-15
-91
-64
-133
-3
-113
-34
-68
-10
-65
-75
-28
-12
-117
-61
-140
-153
-21
-90
-36
-30
-48
-23
-59
-40
-146
-142
-144
-53
-70
-148
-38
-159
-116
-126
-147
-20
-25
-132
-98
-93
-152
-124
-158
-103
-27
-156
-56
-76
-22
-107
-45
-149
-130
-154
-115
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.36
-10 -0.03
-11 0.05
-12 -0.15
-13 0.27
-14 -0.15
-15 0.28
-16 0.72
-17 -0.15
-18 0.34
-19 0.08
-2 -0.57
-20 0.03
-21 -0.18
-22 0.45
-23 0.16
-24 0.27
-25 0.27
-26 -0.18
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.03
-30 -0.15
-31 0.15
-32 0.27
-35 0.15
-38 0.15
-39 0.37
-4 -0.81
-40 0.15
-41 0.06
-48 0.15
-49 0.15
-5 -0.58
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.49
-7 -0.62
-8 -0.2
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 6 donor
-1 7 acceptor
-5 3 8 9 10 12 rings
-6 19 20 27 28 29 30 rings
-6 5 6 9 10 16 22 rings
-6 7 11 14 17 18 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813EEF500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.6095
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.944
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10674148 151 18114177567065258008
-10835480 77 18341618109305602622
-11061554 47 18410851063074265612
-11135609 99 9367051268771029761
-11181472 205 18186527614506701132
-11315181 36 17418099835957187115
-11409948 41 15841005360876342244
-11421887 21 18128822941525223529
-11421887 45 18339629054639587409
-12013929 2 18342460340841698706
-12144603 126 18040152929835090984
-13248334 5 17975976467241845923
-14344974 52 17917424375941609103
-14556957 393 15338850797724794777
-14671636 106 9439400225201030640
-15061470 23 18409730700023481956
-15065858 18 18060419149728319318
-15183329 4 18272373049210977723
-15347591 1 18046069526199755008
-15461852 350 17632574998188156030
-155225 1 18408322173165345461
-15604295 49 18272082851293819944
-1577012 14 18408318874498729707
-16087824 20 18408886200533585628
-16992752 21 10159704598550228715
-16992779 147 13986098590893613390
-1818759 1 8214145162159963384
-20609170 92 17632866330247070399
-21150785 3 14405189478249936474
-21362267 2 17202475771868922432
-21362267 313 18408600354877729280
-21585481 151 8142078767581318453
-21585482 111 18188489048271542317
-23523787 8 16343407412052946887
-24771293 8 18335987489243770765
-306946 40 17489297621615541120
-3178227 256 13695868147761971390
-3552219 110 13984662547541046430
-4073 2 18114188570049244978
-44280117 145 18196371639750384526
-4461854 278 11530486623114876840
-44802255 64 17418373589204945703
-4516262 110 18040989614891855175
-4874694 18 18343865524627929758
-54039377 194 9943805594794376800
-57303763 39 11386668316564062248
-5937810 71 17632022940699299601
-6057620 51 11815905565804252502
-636775 72 18411420609422096953
-636775 8 12679456513354223173
-6673363 416 18201718458445111865
-9663363 56 10303816476192411491
-9962374 69 10952043447214453270
-9980921 7 18041556950677059309
-9995097 26 9223230750591762562
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-580.74
-37.19
-2.62
-0.81
-55.96
-0.3
--0.06
--25.35
-0.41
--4.99
--0.62
-0.78
--0.05
-0.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1266.413
-
-> <PUBCHEM_SHAPE_VOLUME>
-313
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL461876.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL461876.sdf
deleted file mode 100644
index 97472a3d3ce0cddcc2de6acf969c16fa4f8912be..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL461876.sdf
+++ /dev/null
@@ -1,586 +0,0 @@
-25211575
-  -OEChem-10062122013D
-
- 65 69  0     0  0  0  0  0  0999 V2000
-    1.3837    4.9733    1.0231 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5607   -5.3532    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9713    0.6726   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9321    5.1143    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0935   -1.2276   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5523   -2.8825   -0.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2001    1.8694   -1.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6832   -1.9901   -0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8453   -0.6240   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7476   -0.7620   -1.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1016    1.6884    0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0937    4.5170   -1.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9640   -3.3632    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3289   -1.9140    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4948   -3.3894    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0283   -2.1499   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6872   -1.9681   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6395   -4.4709    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9991    0.0988   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1824   -3.0536   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2898   -4.2964    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3013    0.8635   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4094   -1.7705   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4716    1.2948   -2.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1204    2.9844   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9792    0.3748   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4186   -0.8693   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6380    0.4696    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1902   -5.5106    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0932    1.2507   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1687    0.5231   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8115    2.0665    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3498    3.3701    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0058    1.1158    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9292    3.7232    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2848    1.4688    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7464    2.7724    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1824    4.3836    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1814   -3.5883    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4983   -4.0670   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7492   -1.3861    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0604   -1.8858   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3478   -1.0245   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0139   -5.4300    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1903    0.2447   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3608    1.3143    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0438   -3.7479   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7682    0.4896   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4897    0.8956   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3435    2.0563   -3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8842    3.4637   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0145    3.7557   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1661    2.6573   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8535   -6.3782    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7880   -4.6283    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4417   -5.6889    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1173    2.2986   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3280   -1.5144   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7483    2.4671    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1947    0.8059   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3301    0.1043    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9175    0.7318    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7418    3.0476    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4812    3.9323   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6460    5.2100   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 35  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4 38  2  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 27  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 58  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 59  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 64  1  0  0  0  0
- 12 65  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 21  2  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 25 53  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 29 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 38  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 61  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 37  1  0  0  0  0
- 36 62  1  0  0  0  0
- 37 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25211575
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-261
-122
-37
-49
-136
-256
-193
-7
-223
-87
-245
-108
-56
-143
-217
-175
-231
-198
-255
-197
-160
-53
-237
-156
-259
-90
-46
-224
-174
-129
-164
-192
-65
-80
-88
-137
-179
-154
-73
-85
-178
-132
-187
-111
-98
-113
-62
-196
-190
-200
-186
-142
-115
-25
-269
-183
-74
-148
-135
-262
-185
-114
-134
-96
-22
-220
-127
-58
-77
-199
-44
-155
-17
-169
-273
-194
-141
-218
-265
-162
-271
-123
-168
-23
-47
-125
-240
-232
-89
-227
-184
-153
-81
-233
-242
-33
-264
-83
-221
-63
-201
-252
-109
-229
-38
-257
-100
-70
-149
-176
-159
-116
-133
-52
-60
-93
-18
-213
-91
-34
-249
-210
-267
-241
-106
-266
-247
-5
-10
-55
-150
-202
-219
-152
-204
-61
-40
-191
-78
-181
-177
-158
-214
-167
-128
-45
-16
-97
-239
-67
-28
-275
-145
-110
-20
-215
-157
-124
-207
-226
-21
-216
-48
-250
-258
-268
-222
-139
-107
-206
-228
-130
-31
-140
-57
-36
-82
-263
-68
-75
-189
-50
-131
-99
-163
-236
-79
-71
-103
-230
-212
-209
-171
-8
-251
-102
-76
-94
-182
-30
-39
-19
-166
-51
-101
-272
-180
-84
-112
-195
-173
-9
-24
-104
-66
-11
-13
-254
-260
-270
-43
-54
-69
-146
-244
-203
-2
-172
-161
-105
-42
-118
-151
-274
-253
-126
-243
-6
-144
-95
-92
-138
-211
-208
-15
-14
-41
-32
-86
-29
-59
-35
-117
-12
-238
-205
-170
-234
-26
-246
-27
-119
-72
-121
-64
-120
-235
-248
-225
-4
-188
-3
-147
-165
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.19
-10 0.03
-11 -0.6
-12 -0.8
-13 0.14
-14 0.3
-15 -0.14
-16 0.12
-17 -0.15
-18 -0.15
-19 0.57
-2 -0.36
-20 0.1
-21 0.08
-22 0.33
-23 0.72
-24 0.27
-25 0.27
-27 0.11
-28 0.41
-29 0.28
-3 -0.57
-30 -0.15
-31 -0.3
-32 0.1
-33 0.09
-34 -0.15
-35 0.19
-36 -0.15
-37 -0.15
-38 0.54
-4 -0.57
-43 0.15
-44 0.15
-47 0.4
-5 -0.48
-57 0.15
-58 0.27
-59 0.4
-6 -0.6
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.37
-65 0.37
-7 -0.81
-8 -0.57
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 10 cation
-1 10 donor
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 7 cation
-4 6 8 9 23 cation
-5 10 26 27 30 31 rings
-5 5 13 14 15 16 rings
-6 15 16 17 18 20 21 rings
-6 32 33 34 35 36 37 rings
-6 8 9 23 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-61
-
-> <PUBCHEM_CONFORMER_ID>
-0180B2B700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-142.4209
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.326
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18342738494838492512
-10675989 125 18336827468529017751
-1100329 8 18411691093466831282
-11445158 3 16897115745982322289
-11513181 2 16764206801854212399
-12788726 201 18270410390547884460
-13560911 43 18042119852124784186
-13617811 41 18409439315449800917
-138480 1 18341880867173150363
-14068700 675 18196085539589514362
-14394314 77 18199183992909610377
-14400156 413 18044643219338167605
-14932702 115 17981343483959426196
-15320467 1 18412536609149019969
-15439362 3 18196922478286265025
-15927050 60 17982160434062887031
-15950262 2 16008751354712007788
-15968369 26 18193250070414641659
-16728300 4 13715865600991542091
-19319366 153 18409726253181651238
-20642791 105 17906440044089313738
-20764821 26 18268688658206888571
-23559900 14 18057319703084284069
-3493558 16 17902230010109423653
-463206 1 18340485569563891451
-508706 21 17764302138713516470
-57527573 199 18126261242782953906
-5776283 40 17760657262073611548
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-717.29
-9.62
-8.53
-1.59
-6.19
-1.33
--0.21
--0.57
--5.31
--2.29
-2.73
--1.22
--1.23
--2.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1579.566
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL462120.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL462120.sdf
deleted file mode 100644
index 7b41edc5f82ba946685d93d225cbfb1d4073a261..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL462120.sdf
+++ /dev/null
@@ -1,242 +0,0 @@
-3810484
-  -OEChem-10062122013D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-    2.2495    3.9989   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.0063   -3.8805   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1367   -1.8987    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4250   -2.7257   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3400   -0.5490   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9420    0.2008   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1503   -0.5003    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3264   -1.9053   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6544    0.1018   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9907    1.6038   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9848   -2.6491   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3790    0.1687    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2155    2.2775   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2687    0.4072   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2685    0.4047    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4086    1.5604    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5185    1.0264   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5184    1.0238    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1434    1.3347    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0291   -2.3847    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0733    2.1884   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3143   -0.3849    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7931    0.1736   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7929    0.1691    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3676    2.0718    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3608   -2.3416   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2986   -3.7304   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0051    1.2687   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0051    1.2642    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1165    1.8169    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 26  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 21  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 28  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3810484
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 -0.15
-11 0.62
-12 -0.15
-13 0.18
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.37
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.4
-27 0.4
-28 0.15
-29 0.15
-3 -0.55
-30 0.15
-4 -0.9
-5 -0.06
-6 0.03
-7 0.12
-8 0.11
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-6 3 5 6 7 8 11 rings
-6 6 7 10 12 13 16 rings
-6 9 14 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-003A24B400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.4642
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.545
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18190767368732527725
-10411042 1 17618222806433282759
-10670039 82 16605482974444094972
-10871710 139 16673609783856614693
-10967382 1 18338797806219213028
-11471102 20 18337952281524336757
-11582403 64 16737996918975929845
-11640471 11 17632027333959946865
-116883 192 17187560547025076333
-11725454 13 17025118944488604669
-12173636 292 18123470741773647565
-12236239 1 17631443472026720193
-12553582 1 17835807395599460126
-12730499 353 18335422340419866245
-12788726 201 17693358354323495310
-13009979 54 17415275027682647851
-13134695 92 18048310050975364783
-13140716 1 18337670927139078496
-13583140 156 17313648460327333609
-14787075 74 17986397904847278219
-15309172 13 18409169926183357321
-16945 1 18338517439249177670
-17134986 127 18409445925071529956
-1813 80 17410503082392976063
-18186145 218 18342744004769609557
-18219364 16 18335707156248234497
-19930381 70 18409728487086799809
-20510252 161 17836647800444743849
-20739085 24 17908445570420412633
-21041028 32 17689160002237353195
-21524375 3 18261671587920351354
-21639500 275 18338226081721517685
-21731228 192 18335706108202088552
-2255824 54 18341331106542010004
-2334 1 18122343738133679348
-23419403 2 15949722887948928714
-23558518 356 17901103341508793034
-23598291 2 17916296131103968573
-238 59 17829566709544647637
-25 1 18408885109621694780
-2748010 2 18337680839939428110
-283562 15 17184465963555150888
-3060560 45 18411978036067940854
-3091708 16 9261652084179868970
-31174 14 18191038824014136731
-350125 39 18193565685917193144
-3886686 26 17836609236825197512
-474 4 18413387631376096641
-6333272 397 18411702110220644409
-633830 44 18130520672834036461
-7364860 26 18339080363269193462
-74978 22 18339926034040904876
-77492 1 17559383666054241575
-81228 2 17542225013497046130
-8272917 22 18269278950539489637
-84936 182 18202272606918741945
-9981440 41 16696360775848514480
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-377.05
-6.17
-3.98
-0.92
-2.73
-1.42
-0
--4.59
-0
--2.84
-0
-0.91
--0.28
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-829.984
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL463054.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL463054.sdf
deleted file mode 100644
index 2c2bc89b3c3ffd62ce7808c5e74e33c909c1a4fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL463054.sdf
+++ /dev/null
@@ -1,244 +0,0 @@
-159926
-  -OEChem-10062122013D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    0.1208   -2.7092   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2497    2.6334   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3302    2.7691    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7264   -1.3199    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0630    1.2618    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4315   -0.7599   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4583    0.6363   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0872    0.6850   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1140   -0.7111   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1444   -1.4847   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1998    1.4098   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6313   -1.4813   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6850    1.3111    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8515   -0.8049    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2872    1.4064   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3408   -1.3860   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8783    0.5883    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5341   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5073    0.7301    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1214   -1.5909    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9080   -0.5202    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6197   -2.5685   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7193    2.3978    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3821   -2.4724   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4085    1.3343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7129   -1.3582   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7113   -1.3593    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9359   -2.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2545    3.0708    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8860    2.2182    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9853    0.0845    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7615   -1.2062    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9859    0.0842   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 11  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 16  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 26  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-159926
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-10 0.4
-11 0.4
-12 -0.15
-13 -0.15
-14 -0.14
-15 0.08
-16 -0.15
-17 0.08
-18 0.08
-19 -0.15
-2 -0.57
-20 0.14
-21 0.28
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-29 0.45
-3 -0.53
-30 0.45
-4 -0.36
-5 -0.53
-6 0.09
-7 0.09
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 acceptor
-1 5 donor
-6 6 7 12 13 14 17 rings
-6 6 7 8 9 10 11 rings
-6 8 9 15 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-25
-
-> <PUBCHEM_CONFORMER_ID>
-000270B600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.1541
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.639
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18339643313233346198
-10906281 52 18337692866137812363
-10967382 1 18338516451248353094
-11806522 49 18409448107009608405
-12011746 2 18410294739283911839
-12107183 9 17615966612904328114
-12236239 1 17917994992728366195
-12403259 226 18411694383269075840
-12838862 33 18267001998838351125
-13140716 1 18267016150918966192
-13583140 156 14692286188824825267
-138480 1 15240040535079088961
-13862211 1 18411132541591251175
-14115302 16 17677059047987622999
-14341114 176 18334863826645539259
-14787075 74 18412262869403160531
-14790565 3 18411707586394137137
-15196674 1 18410573963771716096
-15536298 74 18341894087124626722
-16945 1 18194401323481491364
-17492 89 18266457603196961290
-17804303 29 18413390925362616576
-1813 80 17385724694918770308
-18522853 276 18411701001997769073
-19141452 34 18059574732750046127
-19591789 44 18411136896703738158
-200 152 18201997742423498893
-20028762 73 18202277039562771151
-20510252 161 18343585122654090632
-20645477 70 18413109433818245998
-21029758 11 18413106186574822897
-21236236 1 18341050727388959033
-21267235 1 18410863135556901886
-21279426 13 18336824178847826381
-221490 88 18119253015480689643
-2334 1 18410855464602600580
-23402539 116 18343013419636460807
-23463225 33 18408604747226104052
-23557571 272 18201164256379619566
-23559900 14 18268706289322569088
-2748010 2 18410855438769460932
-2871803 45 18335134285057340447
-3004659 81 18259985955744985542
-335352 9 18338516326984660165
-34934 24 18267862964293974050
-350125 39 18410857663483775640
-4214541 1 18338516339669166496
-465052 167 18341337794397388383
-474 4 17313956354402139012
-474229 33 18411418431635904687
-5104073 3 18340204103234884944
-537710 114 18410298042324934300
-59755656 215 18337392638896693903
-69090 78 18342736346911570454
-9709674 26 18411707560513518158
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-402.82
-10.07
-2.47
-0.59
-1.55
-0.58
-0
--2.26
--0.01
--0.06
-0
--0.01
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-904.985
-
-> <PUBCHEM_SHAPE_VOLUME>
-212.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL464351.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL464351.sdf
deleted file mode 100644
index 1c160a4ae1052597a19d62e0eabe6e2d1ca4d38e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL464351.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-10047545
-  -OEChem-10062122013D
-
- 74 76  0     1  0  0  0  0  0999 V2000
-   -2.4329   -0.9763    2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1248   -0.1298   -2.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5678    2.9704   -1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3857   -1.5619   -0.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2053   -0.6345    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.5521   -0.7428    0.3254 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1530   -1.1930   -0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4397   -0.3337    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9746   -0.2217    1.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4257   -1.6870   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8936   -1.4563    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.1316   -1.4013   -1.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.0877   -2.2043   -2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3008   -2.9755    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3004   -0.2724    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0103   -0.5489    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3140   -1.9881   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6432   -0.8123   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2759    0.7467    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7762    0.0975   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3425    1.6385    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6592    2.9045    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4296   -0.0842    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1484    1.1153   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4266    3.8116   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1161    2.5834   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4761    0.7687    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1949    1.9682   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0375   -1.1755    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8589    1.7948    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3391    0.3252   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6691    0.1352   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3188   -2.1655    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0390    0.6062    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0389   -1.1232    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2797    0.8194    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1843   -2.3825   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6467   -0.7132   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8230   -2.3169    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0191   -1.9445   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1375   -2.1612   -3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0421   -3.2587   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1219   -3.6181    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3800   -3.4995    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3327   -2.9506    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1406    0.7460   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3082   -0.1848    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9439   -1.1248    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7773   -0.2845    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8341   -2.9395   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3877   -2.2146   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1437   -1.2643   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0051   -0.6143    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6776   -0.8973   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8045   -1.8333   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0193    0.2446   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5753    0.4792   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3481    1.3191    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2661    1.0580    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0219    1.9239    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4664    3.4422    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6330    1.2576   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6889    4.7786   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6184    3.3883   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0404    4.0057    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9348    1.8565   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4833    3.4913   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3064    2.1867   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0045    0.6474    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2434   -2.1568    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6056   -1.1201    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9809   -1.1085    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6756    2.4526    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3056    3.4610   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 53  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 56  1  0  0  0  0
-  3 28  1  0  0  0  0
-  3 74  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 17 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 57  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 59  1  0  0  0  0
- 21 60  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 61  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 29  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 62  1  0  0  0  0
- 25 63  1  0  0  0  0
- 25 64  1  0  0  0  0
- 25 65  1  0  0  0  0
- 26 66  1  0  0  0  0
- 26 67  1  0  0  0  0
- 26 68  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 69  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 70  1  0  0  0  0
- 29 71  1  0  0  0  0
- 29 72  1  0  0  0  0
- 30 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10047545
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-19
-28
-26
-15
-30
-13
-9
-17
-12
-20
-23
-14
-24
-27
-29
-10
-22
-7
-2
-21
-5
-4
-25
-11
-18
-16
-6
-1
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.68
-12 0.28
-18 0.14
-2 -0.68
-20 -0.14
-23 -0.14
-24 -0.15
-27 -0.15
-28 0.08
-29 0.14
-3 -0.53
-30 -0.15
-53 0.4
-56 0.4
-62 0.15
-69 0.15
-73 0.15
-74 0.45
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 17 hydrophobe
-1 2 acceptor
-1 2 donor
-1 3 donor
-3 22 25 26 hydrophobe
-5 11 16 19 21 22 hydrophobe
-5 4 5 6 8 9 rings
-6 20 23 24 27 28 30 rings
-6 4 5 7 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-7
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0099503900000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.9505
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.885
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 17560521681599837150
-10670039 82 17202505397824575608
-10692045 39 17168148871401016515
-10883706 17 11167936961981191188
-10906281 52 17916886663173984027
-11578080 2 18271528585700214031
-11646440 116 14634587172989730448
-117089 54 12245384741821238997
-11720765 8 17044578943597574095
-12236239 1 18270679878851445266
-12596602 18 18263365948930921570
-12895837 130 18411140251600710781
-13257819 101 18271242725545959557
-13782708 43 7853567994177996281
-13911987 19 17132114624384869663
-14251764 30 9007051353516283805
-14767858 380 16056594331583968321
-15131766 46 18193554704604397348
-15575132 122 18202008750018841008
-15840311 113 17896598393425241483
-17492 54 16200144366472862015
-17980427 23 18186804703250768437
-19958102 18 13110964240741380188
-20511986 3 18202275914270159442
-21033648 29 18334304145067421255
-21130935 74 17385724703203049194
-21424621 283 18260269625128108043
-21521239 73 13614520757862692276
-21792938 703 9295020111428628368
-22122407 14 18188501292743027432
-221357 26 14261085289780745554
-2260408 40 16733267833296558867
-23559900 14 15913046590429865378
-249057 25 17168718534921233719
-2748736 6 18342172216153580569
-2838139 119 18412818080295402541
-3103668 31 16485262162708760591
-312425 54 17095243626827874658
-3862424 121 11023240170956231485
-5104073 3 16009566055144115220
-5470011 282 12823002141195091009
-6058803 2 14998857669143586923
-8863177 126 10737587032589668957
-9896288 288 12540957570501027455
-999808 66 11458426830047664385
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.78
-19.7
-3.38
-2.13
-5.81
-2.21
--0.07
-22.31
-1.69
--4.21
--1.28
-0.73
--0.71
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1238.039
-
-> <PUBCHEM_SHAPE_VOLUME>
-344.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL46440.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL46440.sdf
deleted file mode 100644
index 82627610e9c71e318568da4eadd8d641a1f76177..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL46440.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-401171
-  -OEChem-10062122013D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-    5.4198    1.3430    0.1759 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.4861   -2.2672   -0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8591    0.7936   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1716    0.4134    0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4571    2.4911   -0.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9685   -0.1369    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2312   -0.8946   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0311   -1.0218   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1197   -2.2004   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5990   -0.4767    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2534    1.2210    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3695   -0.6150   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5875    1.6422    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6277    0.7366    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5580   -1.3502    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8401   -0.8454    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1474    1.1675   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4646   -3.0967   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0187   -3.1082   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4610    1.9454    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1702   -1.3311   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7955    2.6925    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3541   -2.3662    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6607   -1.4563    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7214    3.0960   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4105    2.8187   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 10  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 17  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 22  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-401171
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-6
-3
-5
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.11
-10 0.36
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.11
-15 -0.15
-16 0.16
-17 0.72
-18 0.15
-19 0.27
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-3 -0.62
-4 -0.62
-5 -0.9
-7 -0.05
-8 -0.15
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 5 donor
-4 3 4 5 17 cation
-5 2 6 7 8 9 rings
-6 3 4 10 15 16 17 rings
-6 6 8 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00061F1300000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.4339
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.762
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18337390444347194709
-10646746 165 18335422339755130636
-10967382 1 18412263913117143122
-11471102 20 18342738503127311478
-11543360 7 14189288309498628392
-12390115 104 18270135564091266816
-12403259 415 18200872984719975312
-12507560 40 18408325466703459503
-12654215 9 18341892931641306614
-13140716 1 18192715544459657819
-13214271 11 18335983159731937695
-14026960 21 18264495159687459841
-14415576 193 18410015420581250300
-15196674 1 18411138017747912880
-15219456 202 18410014303926767343
-15442244 35 18052540962991949043
-16945 1 18338510958096393110
-18186145 218 18131361807929586498
-19784866 9 18335133177425237978
-200 152 17989200465344269743
-20510252 161 18410859841654304049
-20645477 56 18199751517467002832
-20645477 70 17775293716355066926
-21279426 13 18269278972267319700
-21524375 3 18270683189622377462
-22854114 59 18412830213261132531
-23402539 116 18130783516511272092
-23402655 69 18202279178244681909
-23559900 14 18123185697837700554
-25 1 18342174458031056734
-2748010 2 18411422795248571207
-2916195 48 17987792051094773808
-293599 30 18341334487472757496
-350125 39 18196937896658993248
-3524813 1 18341607161281127433
-5104073 3 18335704897000245203
-6430166 295 18411134775332571000
-7364860 26 18269839722417393494
-81228 2 17262700583336396522
-9709674 26 18410299086229217239
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-335.87
-8.92
-2.27
-0.7
-3.14
-0.03
--0.02
--4.4
--0.77
--0.54
-0.33
--0.1
--0.01
-0.79
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-737.023
-
-> <PUBCHEM_SHAPE_VOLUME>
-185.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL465465.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL465465.sdf
deleted file mode 100644
index 7262cfab6ca474d9016ba242b002b34775d80ab7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL465465.sdf
+++ /dev/null
@@ -1,454 +0,0 @@
-44570553
-  -OEChem-10062122013D
-
- 51 53  0     0  0  0  0  0  0999 V2000
-    6.9601   -4.9817   -0.1581 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8306   -1.7824   -0.8481 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2629    0.1303    2.4866 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7535   -0.6589    1.7450 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8843    0.3949    0.0714 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6647   -2.1888    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4393   -1.1443   -2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5171    4.1399   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7141    2.3463   -2.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1285    1.3916    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1348    0.6186   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0863    2.2870    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4438    1.8429    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2814    1.8520    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5370    0.9391    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9471    2.5206   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8397    1.0424    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2262    2.1157   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5632   -0.7347   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8949    0.7789    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9386    1.0084   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1485    0.0329    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1740    0.3741    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9518    0.1715   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1616   -0.8040    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7700   -0.6362   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9766   -3.2374   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8949    2.8348   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1510   -0.7176   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0166   -1.8004   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7786   -1.9628   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6442   -3.0458   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0253   -3.1269   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1246    2.3310    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2699    3.3111    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4909    1.8898    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6421    2.8610    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0874    1.3777   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4472    3.3445   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4694    1.7101   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8434   -0.0345    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2435    0.2379   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6195   -1.5072    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7404    1.3727   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7197   -3.9378   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2815   -2.9562   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4451   -3.6858   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9436   -1.7675   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8556   -2.0032    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0393   -3.9403   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9710    4.6166   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2  6  2  0  0  0  0
-  2  7  2  0  0  0  0
-  2 19  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 29  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 48  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44570553
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-94
-156
-52
-50
-43
-163
-154
-132
-48
-105
-45
-67
-100
-106
-65
-155
-66
-99
-124
-42
-142
-162
-118
-88
-152
-92
-107
-37
-22
-75
-89
-150
-85
-138
-134
-15
-119
-14
-20
-126
-146
-16
-164
-55
-125
-103
-149
-64
-29
-136
-145
-34
-148
-10
-95
-121
-86
-41
-49
-78
-153
-147
-122
-68
-115
-19
-80
-82
-139
-27
-32
-84
-104
-97
-116
-40
-161
-83
-123
-24
-30
-98
-79
-77
-131
-101
-76
-26
-113
-144
-90
-54
-59
-141
-57
-157
-11
-60
-137
-158
-133
-102
-9
-38
-140
-18
-117
-159
-129
-47
-33
-130
-120
-73
-74
-4
-63
-81
-135
-160
-127
-151
-69
-70
-62
-21
-12
-71
-110
-56
-5
-109
-72
-31
-108
-7
-128
-112
-87
-23
-53
-114
-39
-36
-6
-58
-51
-25
-46
-17
-13
-111
-96
-61
-28
-8
-91
-35
-44
-143
-2
-3
-93
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.9
-11 -0.6
-12 0.41
-13 0.41
-14 -0.14
-15 -0.14
-16 -0.15
-17 0.1
-18 0.09
-19 -0.01
-2 1.2
-20 0.19
-21 -0.15
-22 -0.15
-23 0.19
-24 -0.15
-25 -0.15
-26 0.1
-27 0.11
-28 0.63
-29 0.19
-3 -0.19
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.08
-38 0.36
-39 0.15
-4 -0.19
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-48 0.15
-49 0.15
-5 -0.19
-50 0.15
-51 0.5
-6 -0.65
-7 -0.65
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 hydrophobe
-1 10 cation
-1 10 donor
-1 11 cation
-1 11 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 8 9 28 anion
-6 14 16 17 18 20 23 rings
-6 15 19 21 22 24 25 rings
-6 26 29 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A817B900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.3413
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.045
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10280341 67 12036027831839320782
-10693767 8 18334575694807130210
-11297010 23 17823714147333339404
-11497681 19 18197223551810150854
-11607047 403 18127964403464556280
-117089 54 18412832391369487235
-12061779 8 11314310546977051227
-12120059 9 18265595607971736026
-12539765 74 8430300373936917576
-12623949 98 17986120613337759742
-12895837 130 11819282157386230203
-1361 4 18272653407291118870
-13782708 43 18129379298692373834
-14664723 55 11963388501628732831
-14931854 50 17967247581845689331
-15183329 4 17385720283940027297
-15320294 125 17632852023731398333
-15950262 2 11387528125945826506
-16994733 274 11314609635593102318
-2026 5 18411419467203636163
-20567600 247 18342459214162451763
-20775438 99 18190179168876973738
-21197605 99 18202284667872828030
-21585483 132 18336257925669981074
-23191077 185 12181000651658181808
-23522609 53 17984174632360471721
-23569943 247 17977950086170452938
-24771293 8 18261118444438447048
-25025965 108 17682959887110011242
-2748736 6 11169913896777452315
-2838139 119 12324537449183074947
-3504750 166 18053390898508164112
-406291 66 18271243833152292479
-42767 28 17676204702294792273
-439807 62 18343021108355628399
-46194498 28 17894349995009767140
-4756088 132 17399233049723189682
-504579 68 17603580838393858309
-5718773 13 18272649030813961155
-5874358 3 17823684279888059426
-6004065 56 18334860537344539088
-7970288 3 18201434818456315107
-9555976 147 17558842676369612104
-96874 4 18272367551442342175
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-639.65
-25.69
-5.01
-1.72
-30.37
-3.01
--0.14
-33.1
--6.42
--7.11
--2.04
-1.16
--0.94
--3.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1347.894
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL466154.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL466154.sdf
deleted file mode 100644
index e6cd1253e77e300bfe597c80c161916a7a2faa59..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL466154.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-5281657
-  -OEChem-10062122013D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    0.0082   -1.6393    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0002    2.4522    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6072    2.4711   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7303   -1.8034   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7484   -1.7632   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2519    0.4525    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2511    0.4629    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1735   -0.9398    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4936    1.0936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0036    1.2304    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1841   -0.9301    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3460   -1.6981    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4874    1.1143   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6615    0.3307   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3630   -1.6785    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5882   -1.0624   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6620    2.5786    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6616    0.3611   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5998   -1.0326    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2938   -2.7842    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6360    0.8139   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3197   -2.7650    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7191    2.8695    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2226    3.0208    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2225    3.0216   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6293    0.8575   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5486    2.7147   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4961   -1.2038   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5088   -1.1567   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 17  1  0  0  0  0
- 11 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5281657
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.17
-10 0.4
-11 0.08
-12 -0.15
-13 0.08
-14 -0.15
-15 -0.15
-16 0.08
-17 0.14
-18 -0.15
-19 0.08
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-26 0.15
-27 0.45
-28 0.45
-29 0.45
-3 -0.53
-4 -0.53
-5 -0.53
-6 0.09
-7 0.09
-8 0.08
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-6 1 6 7 8 10 11 rings
-6 6 8 9 12 14 16 rings
-6 7 11 13 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-135
-
-> <PUBCHEM_CONFORMER_ID>
-0050977900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5204
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.654
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18339072696842559235
-10493431 412 17910401589302118673
-10608611 8 18410853261105211561
-10616163 171 18340206284814799239
-10967382 1 18194401323302045860
-1100329 8 16466147809593354872
-11132069 177 18411411795874203960
-11471102 20 18410007762733806174
-11578080 2 17488719268981117953
-11806522 49 18335983155078228703
-12032990 46 18410576188475143623
-12403259 226 18411131446174085153
-12916754 54 18412265051594706547
-13140716 1 18340487772512810265
-13288520 33 18340208492754959094
-138480 1 15528551304012701441
-14790565 3 17475524876119191768
-15196674 1 18410573985156751876
-15442244 35 18410575054830500928
-15536298 74 18342175591986740960
-16945 1 18410575080394595813
-17492 89 18410855447265294371
-17802600 8 18410852161598611691
-17804303 29 18411985736675283404
-18186145 218 17748820821699776967
-19591789 44 18410856559645525539
-200 152 18131061654546261687
-20510252 161 18343021094821984201
-20645477 70 18410853308397461231
-21267235 1 18410582781255536035
-21501502 16 18410298007743675732
-221490 88 18336552697996379538
-2334 1 18410855490192965348
-23366157 5 18041279958959986812
-23402539 116 18341604884958756719
-23463225 33 18410012143478992292
-23557571 272 18200883885278244670
-23559900 14 18412819175443341952
-2748010 2 18411134740381963029
-2871803 45 18334006216297677295
-3286 77 18335417971989616678
-335352 9 18194683665893994140
-350125 39 18410859858269969257
-4214541 1 18338797818850894341
-5104073 3 18411981355761182576
-7364860 26 18341331205859300056
-7832392 63 18266739082473134456
-8809292 202 18334018276164950531
-9709674 26 18410016558579213714
-9981440 41 17686619456669323080
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-361.66
-7.77
-2.64
-0.59
-0.79
-1
-0
--2.91
-0
--0.46
-0
--0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-818.895
-
-> <PUBCHEM_SHAPE_VOLUME>
-189.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL466496.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL466496.sdf
deleted file mode 100644
index a59c8019dd56d0b19ac9af9e023d7a7e6bdd9994..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL466496.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-15295578
-  -OEChem-10062122013D
-
- 37 39  0     1  0  0  0  0  0999 V2000
-    0.4321    3.9704   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3002    2.6526   -0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9306    1.6432    0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0768    0.1937    0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4948   -1.9390   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3879    0.4581    1.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6785    1.8368    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5365    1.2511    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5356   -0.7022    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1126    2.9517   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6769    0.8243    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2090    2.3144   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9113   -0.4924   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2977   -1.9970    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2326   -0.5281    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0494   -1.5773   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4358   -3.0819   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8116   -2.8722   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0023   -1.1809    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5773   -0.5702   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1183   -1.8693    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7123   -1.2860   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6477    0.2087    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6586    2.2923    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0351   -0.0221    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5092    1.6709    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4781    1.1042    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5835   -0.3078    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1238    0.5000   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0051   -2.1745    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3463   -1.4147   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2508   -4.0901    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9200   -3.7170   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7528   -1.1613    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9905   -0.0935   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7598   -2.3998    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0290   -1.3596   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 12  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 21  2  0  0  0  0
-  5 22  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15295578
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-77
-70
-74
-35
-37
-92
-79
-54
-26
-40
-66
-108
-25
-29
-80
-96
-49
-39
-3
-58
-31
-18
-109
-4
-103
-8
-47
-34
-11
-69
-91
-95
-27
-87
-71
-7
-98
-56
-43
-85
-36
-84
-60
-72
-63
-62
-89
-44
-19
-86
-88
-52
-41
-55
-13
-45
-101
-102
-9
-78
-16
-61
-42
-57
-104
-6
-100
-38
-46
-51
-59
-105
-33
-21
-15
-53
-76
-14
-106
-32
-81
-73
-50
-12
-2
-99
-28
-17
-68
-107
-5
-93
-64
-24
-65
-20
-90
-97
-67
-82
-94
-83
-22
-10
-48
-75
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 0.64
-12 0.64
-13 -0.15
-14 -0.15
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.16
-22 0.16
-24 0.4
-28 0.4
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.6
-5 -0.62
-6 0.51
-7 0.03
-8 0.03
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 7 8 10 12 rings
-6 5 15 19 20 21 22 rings
-6 9 13 14 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-00E9645A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.9384
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10906281 52 18188212116536481936
-11578080 2 17917981768292253121
-11582403 64 15673985038611697104
-116883 192 18408880733504077557
-12156800 1 14671361275272353894
-12160290 23 17680145179590527825
-12363563 72 18187640327529237962
-12553582 1 18334587857748278603
-12714826 92 17982751674670091638
-13140716 1 18268988674594378778
-13583140 156 16486964124940433721
-14840074 17 18051396663978506024
-14848160 33 18262229036258413707
-14863182 85 17985833863444681786
-15422964 175 18410569600095414959
-15635459 17 18337107964158752603
-15664445 248 18336277828700800604
-16752209 62 17541656110793312024
-17357779 13 18411695478574959111
-17492 54 17900566741406885420
-1813 80 18337120033264176555
-18981168 100 7925334277674318166
-20645476 183 17032492050183786978
-20645477 70 18046624787882206691
-21285901 2 18262216907592094909
-21756936 100 14762635326903844088
-2255824 54 18122631818685760237
-23557571 272 18337662015029276200
-23559900 14 18194674874818683780
-238 59 17543051833715311199
-26353 1 17894921719328134253
-2748010 2 18340198592512294448
-3060560 45 18122350348231065220
-38695281 34 17760652863858431780
-81228 2 18263360304795346153
-9709674 26 18125704713262281504
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.07
-7.31
-4.13
-1.61
-4.26
-2.09
--0.09
--6.19
--0.41
--0.62
-1.47
--0.84
--0.28
-1.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-929.732
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL468125.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL468125.sdf
deleted file mode 100644
index 65435980a25f9cc53343f03f64aa5a65472e2849..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL468125.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-44575073
-  -OEChem-10062122013D
-
- 47 50  0     1  0  0  0  0  0999 V2000
-    3.6625    0.7769   -1.9480 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3102   -1.0796    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0275   -3.4298    1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6602   -0.5101   -1.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2374   -3.1036    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6564   -1.6949   -0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5768    0.5286   -1.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9495   -1.3987   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3793   -2.4436    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5906    1.6557   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2102   -1.5587    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5901   -2.6951    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2004    0.9895   -3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0677   -2.6309    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4317    1.9699    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7618    2.3802   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3912   -1.3043    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4440    3.0086    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7742    3.4188    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6879   -0.8896    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0371   -3.4900   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6153    3.7330    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0974    0.4756    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3050   -2.9776   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5756    1.2663   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0136    1.0001    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9702    2.5816   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4082    2.3154    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8865    3.1063    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5881    0.1073   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7373   -0.4806   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9000    1.7493   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2133    0.1494   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1951    1.4264   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2196   -4.0458    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4962    1.4439   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6708    2.1459   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6622   -0.6132    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5399    3.2569    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6860    3.9833    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8187   -4.5303   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6246    4.5426    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0968   -3.6063   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6486    0.3993    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3425    3.1971   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3438    2.7236    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1937    4.1303    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44575073
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-70
-38
-73
-86
-84
-34
-35
-49
-11
-45
-8
-71
-54
-41
-83
-40
-95
-96
-52
-89
-31
-46
-39
-61
-56
-85
-74
-78
-75
-59
-43
-99
-91
-87
-57
-44
-66
-62
-90
-77
-81
-80
-32
-12
-60
-63
-64
-97
-19
-58
-48
-21
-92
-25
-82
-42
-24
-67
-13
-23
-2
-50
-65
-17
-53
-79
-88
-22
-6
-16
-76
-33
-7
-72
-27
-3
-55
-98
-36
-14
-68
-18
-37
-20
-5
-51
-94
-30
-93
-26
-69
-47
-29
-10
-4
-15
-28
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-10 -0.14
-11 0.64
-12 0.64
-14 0.1
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.31
-21 -0.15
-22 -0.15
-24 0.16
-25 0.19
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-31 0.4
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.6
-6 -0.62
-7 0.51
-8 0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 8 9 11 12 rings
-6 10 15 16 18 19 22 rings
-6 23 25 26 27 28 29 rings
-6 6 14 17 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A8296100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.2756
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10439779 11 18193822765923554194
-10670039 82 18117003397742239948
-1100329 8 18051417271035783274
-11059048 146 18340781368209386076
-12107698 1 18129087949111414415
-12156800 1 16761767290647536833
-12633257 1 17972591096270824878
-12788726 201 17974861875561166076
-13122387 1 17043729016012293704
-13140716 1 18335692798388633938
-14114207 22 14521384058517734444
-14363568 33 17109894877087632569
-14787075 74 18339634548223213493
-14955137 171 17542815421250984531
-17980427 23 17839425979124786698
-20764821 26 18341325626243102488
-21860390 5 17697314014818298590
-22749437 52 18335965524459102884
-23536364 44 17985858993899601076
-23558518 356 18268420257284784803
-350125 39 18409455808260763322
-469060 322 17386852896743544913
-474 4 17762616197031135725
-50150288 127 16628593291150539041
-5081480 168 16554557512506154534
-57527585 21 18269539697608514989
-6287921 2 18335151911560815172
-9981440 41 18055037043592272482
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-562.85
-8.67
-5.71
-1.77
-2.09
-0.39
-0.85
--4.43
-0
--0.66
--2.16
--0.66
--0.47
-1.56
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1245.444
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL468280.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL468280.sdf
deleted file mode 100644
index fdc66d20e60002d5a9dd9723e21387d209337cce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL468280.sdf
+++ /dev/null
@@ -1,224 +0,0 @@
-25190453
-  -OEChem-10062122013D
-
- 27 29  0     0  0  0  0  0  0999 V2000
-    4.7190   -0.9462    0.1850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0654    1.9249   -0.1052 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9599   -0.4099    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9133    2.6822   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8769    1.8883   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4520   -1.3692    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9468   -1.3453    0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7141   -0.5582    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7073   -0.7733    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5940    0.8483   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8806    0.5485    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2783   -2.8138    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7521    1.4761   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0186   -1.0825    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7206    1.6780   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3334    0.8038   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1316   -3.4206   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1430   -0.2534    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9943    1.1224   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4396   -3.0601    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2119   -3.2901    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1983   -2.1458    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1394   -2.3240    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6233    2.7547   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6433   -3.2485   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0660   -3.0247   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2522   -4.5037   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25190453
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.18
-10 0.09
-11 0.03
-12 0.37
-13 0.47
-14 -0.15
-15 -0.15
-16 0.71
-18 0.18
-19 0.19
-2 -0.19
-22 0.15
-23 0.4
-24 0.15
-3 -0.13
-4 -0.57
-5 -0.57
-6 -0.57
-7 -0.52
-8 0.1
-9 0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-5 3 7 9 11 16 rings
-6 6 8 9 10 11 13 rings
-6 8 10 14 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0180603500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-56.5375
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.625
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18410845547565526611
-10411042 1 17041481086344288002
-10608611 8 18410008861997767368
-10616163 171 18410293566958462307
-10967382 1 18410012134709670618
-11132069 177 18412539890572683872
-12035759 4 18056167316135018975
-12715332 25 18272649060784059454
-13140716 1 18409735049453378417
-13380535 76 18337390435657202275
-14178342 30 17909261391390690224
-14790565 3 18338809943692147520
-15006816 218 18268995293271246662
-15042514 8 18409448128406070794
-15099037 51 18410857625403972598
-15196674 1 18409167722738488472
-15309172 13 18411990151917559595
-15442244 35 18409164437547274090
-15475509 8 16189476646930440981
-15536298 74 18412262852671820624
-16945 1 18194405485399675289
-17804303 29 18411139121813016280
-18186145 218 18272099283215428840
-193761 8 17762055437078570601
-19591789 44 18410575123334089611
-200 152 18060411396130688589
-20028762 73 18058168504686746751
-20510252 161 18343588464165137657
-20645476 183 17823718523234359614
-20739085 24 18190770594474487041
-20905425 154 17980201881282618070
-21267235 1 18408612460781886299
-21501502 16 18266454494098782326
-21524375 3 18409728456441572187
-2334 1 18337954601107272449
-23402539 116 18342447132619862566
-23419403 2 15894397940755554945
-23463225 33 18334857203557880048
-23559900 14 18342174454347986688
-238 59 17467588699957530197
-2748010 2 18409733988617483463
-335352 9 18337390418318973900
-34934 24 18192989538040987136
-350125 39 18336829684985791608
-43471831 8 18263641762576395706
-5104073 3 18408886247893803464
-54173680 148 18192433197604930210
-58051976 378 18268707212571167516
-6138700 20 18123192303977586270
-69090 78 18411415146202064666
-7364860 26 18053383197594508351
-81228 2 17833813242357410211
-8809292 202 18260553324576215458
-9709674 26 18339929319854325798
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-358.04
-6.85
-3.09
-0.67
-1.8
-1.56
-0.05
--1.87
--0.35
--0.13
-0.55
-0.05
-0.22
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-786.004
-
-> <PUBCHEM_SHAPE_VOLUME>
-196.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL47243.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL47243.sdf
deleted file mode 100644
index 2388376054d6d951d6d6d1c3494c7ca8ecb09a14..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL47243.sdf
+++ /dev/null
@@ -1,345 +0,0 @@
-24203043
-  -OEChem-10062122013D
-
- 60 66  0     1  0  0  0  0  0999 V2000
-   -2.9106    0.5245   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3404   -1.3525    1.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8421   -1.4494    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3380   -2.6600    0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4773    0.9272   -2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9155    3.6959    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7244   -0.5403   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7176    0.7344   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3734   -1.8207   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1790    1.7304    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8788   -0.1647   -0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3563   -0.5924    1.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.6392   -1.4213    1.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.6775   -0.6527    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.6224    0.5535   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0979   -0.2547   -0.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.5525    1.6436    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7938    2.1159    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1710   -0.7315   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5217    2.6892    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6036   -0.8178   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9400    1.5323    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4845    0.2574   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0805    0.5895   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6451   -2.2838   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9482    2.9119    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3193   -2.8328   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6092    4.0990    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0305    2.4893    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9319    0.3786   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8063    4.2968    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5482    4.8831    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7248   -3.1976   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0948   -4.2146   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6746   -1.4199    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4898   -4.5735   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1942   -5.0723   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6467   -0.9542   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5551    0.2963    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0034   -1.6803    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9315    0.2719    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8532   -1.1333   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3129    1.5229   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0087    0.0456   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5949   -1.9938   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9543    2.5129    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6789   -1.6111    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5747    4.5933    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9441   -2.4946   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1119    2.1267    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6930    4.9232    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4594    5.9635    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7511   -2.8456   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0853   -4.6141   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5770   -1.9963    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9771   -0.3951    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1863   -1.8820    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1169    1.4686   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3326   -5.2584   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0326   -6.1446   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 47  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 49  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 58  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7 30  2  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 28  2  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 29  1  0  0  0  0
- 23 30  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 33  2  0  0  0  0
- 26 31  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 32  1  0  0  0  0
- 28 48  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 53  1  0  0  0  0
- 34 37  1  0  0  0  0
- 34 54  1  0  0  0  0
- 35 55  1  0  0  0  0
- 35 56  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 59  1  0  0  0  0
- 37 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24203043
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-16
-18
-11
-17
-12
-14
-5
-4
-8
-9
-6
-10
-13
-2
-3
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.56
-10 -0.49
-11 0.54
-12 0.28
-13 0.28
-14 0.28
-15 -0.05
-16 0.28
-17 -0.01
-18 -0.15
-19 -0.05
-2 -0.68
-21 -0.01
-22 0.09
-23 0.09
-24 0.28
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.54
-3 -0.56
-30 0.54
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.28
-36 -0.15
-37 -0.15
-4 -0.68
-45 0.27
-46 0.15
-47 0.4
-48 0.15
-49 0.4
-5 -0.68
-50 0.37
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-58 0.4
-59 0.15
-6 -0.57
-60 0.15
-7 -0.57
-8 -0.04
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 cation
-1 9 cation
-1 9 donor
-5 10 22 23 29 30 rings
-5 8 15 17 18 20 rings
-5 9 19 21 25 27 rings
-6 1 11 12 13 14 16 rings
-6 15 17 19 21 22 23 rings
-6 18 20 26 28 31 32 rings
-6 25 27 33 34 36 37 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-01714F2300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-158.5111
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-107.07
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 18268174026651748712
-10290309 65 18265330784683633708
-10411042 1 18195253204934714046
-10675989 125 17973424526448773669
-1100329 8 17835805574960276248
-11135926 11 18411978078759157407
-11227688 84 18341604945420901151
-11513181 2 17985824822628578694
-12236239 1 17417540223678170505
-12788726 201 18335130943351602489
-13140716 1 18053385688691234496
-13402501 40 18188772872235673401
-1361 2 18196092359533103715
-13911987 19 18264496259320784316
-140371 6 18261685830100918261
-14790565 3 18123194760176074796
-14866123 147 17545884828640465859
-15320467 1 18411421747377134939
-15815584 197 18341619225949380638
-16728300 4 17824794838418867362
-17492 89 18267022748041772362
-19301679 30 18338243665602620443
-19591789 44 18267590285373570234
-20028762 73 18129381677756752310
-20775438 99 17543582553891707668
-21033648 29 17841992487960715080
-21033650 10 16516253907728742541
-21133410 171 17468988404463210219
-21133410 32 16377261391889204394
-21703447 108 18268421352839296010
-23558518 356 18117853096296222416
-23559900 14 18336540508858263314
-24771750 20 17755034321481928477
-266924 87 18338233765344436492
-3178227 256 18194414505036738745
-3380486 145 18263100944979841219
-3737641 26 18341619178799535951
-3882209 13 17614811069160166338
-3886686 26 17119699192292799400
-4616759 239 17048775813740696986
-46194498 28 17749957773089995423
-463206 1 18265899231899963751
-5309563 4 18411706499603621067
-57527585 103 17315106326899036625
-6004065 56 18196085771427512603
-70251023 43 18196364823784523619
-9709674 26 18194402191128097730
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-705.41
-11.18
-6.68
-1.18
-7.56
-0.45
-0.45
--4.76
-0.53
--4.99
--0.22
-2.25
--0.22
-1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1614.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL474432.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL474432.sdf
deleted file mode 100644
index 3306e08de9e37e426afbf9cf20ea0dae152cd472..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL474432.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-25263111
-  -OEChem-10062122013D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -0.5876    3.3463   -0.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6579   -1.6209   -2.4907 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6459   -1.9842   -1.7667 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4490    0.0367   -1.7696 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2258    0.7815    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6251   -2.9895   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2725   -2.2956   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3341    3.0979   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9866    4.8636   -0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5908    1.6809    0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7163    2.2456    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3105    0.5327    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6341    0.9112    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2219    1.8266    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9290   -0.7648   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4744    2.6754    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2279    0.9039    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0715    1.4521    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6506   -0.0487    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9536   -1.7075   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2908   -1.3579   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0213    2.7725   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1463   -0.5911    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5351   -1.1382    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3079   -1.4556   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0520   -1.3270    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5973   -1.9615    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7761   -1.2623   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0935    3.6677   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3414   -1.8330    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1141   -2.1503    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2414   -3.2726   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6293   -3.0336    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8905   -0.9857   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1859    3.6916    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4205   -0.1005    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6909    0.2205    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5759   -1.1851    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6241   -0.6534    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4646   -1.0826    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2166   -2.2152   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7441   -1.9794    3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1180   -2.5440    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1628   -4.3362   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6661   -3.1222    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8269   -2.7191   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4142   -3.7449    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0169   -2.3640    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7689   -3.5917    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0494    3.7356   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 29  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 19  2  0  0  0  0
- 14 17  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 21  2  0  0  0  0
- 22 29  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 41  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 42  1  0  0  0  0
- 31 43  1  0  0  0  0
- 32 44  1  0  0  0  0
- 32 45  1  0  0  0  0
- 32 46  1  0  0  0  0
- 33 47  1  0  0  0  0
- 33 48  1  0  0  0  0
- 33 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25263111
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-156
-104
-88
-139
-150
-93
-116
-80
-123
-117
-95
-99
-53
-10
-87
-151
-145
-149
-138
-109
-122
-24
-110
-84
-141
-75
-136
-146
-85
-91
-86
-82
-124
-4
-157
-98
-97
-52
-65
-89
-38
-125
-7
-153
-71
-58
-72
-81
-69
-46
-60
-121
-70
-118
-49
-137
-108
-115
-64
-34
-152
-154
-26
-27
-44
-40
-43
-13
-119
-111
-127
-16
-48
-133
-62
-148
-55
-107
-140
-50
-74
-128
-92
-83
-102
-36
-159
-160
-20
-14
-120
-94
-131
-112
-45
-8
-5
-51
-113
-100
-158
-114
-155
-90
-57
-32
-76
-101
-35
-23
-103
-37
-59
-126
-11
-31
-130
-61
-134
-147
-15
-105
-19
-47
-106
-18
-22
-143
-142
-67
-30
-12
-17
-79
-2
-135
-132
-54
-39
-73
-42
-77
-144
-6
-63
-41
-28
-129
-96
-66
-29
-68
-9
-21
-33
-56
-78
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.08
-10 0.38
-11 -0.57
-12 -0.15
-13 0.23
-14 -0.04
-15 -0.15
-16 0.04
-17 -0.15
-18 0.06
-19 -0.15
-2 -0.34
-20 0.08
-21 0.08
-22 -0.05
-23 0.42
-24 -0.14
-25 -0.14
-26 -0.15
-27 -0.15
-28 1.16
-29 0.81
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.28
-33 0.28
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.34
-50 0.5
-6 -0.36
-7 -0.36
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 10 11 16 cation
-3 8 9 29 anion
-5 1 14 17 18 22 rings
-5 10 11 12 13 16 rings
-6 12 13 15 19 20 21 rings
-6 24 25 26 27 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-01817C0700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-100.7867
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.001
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18408602591686161433
-10169797 241 18263943187712931610
-10622 236 17984120828993567399
-10939801 23 18341043129686725730
-11135926 11 18050275174755098293
-11963148 33 17906449184223623607
-12107183 9 18338799997249250689
-12128747 34 16341454583931722680
-12166972 35 17603581915813925870
-12422481 6 17703211959031513454
-12788726 201 17899994741894216584
-13009979 54 18272090491718574625
-13402501 40 17845375457579935718
-13540713 5 18339091462146104113
-14117953 113 18267579109937355261
-14394314 77 18262512572882516000
-14910302 57 17983297028200458638
-15001296 14 18263641934770440555
-16628084 112 18124301964955994207
-17492 89 18336825407372035665
-17686467 74 18338504289024526456
-1813 80 18338518526119042344
-19301679 30 18341902948164781411
-19319366 153 17760928841709338373
-19841028 212 18263644142980223931
-21033648 29 17346025676219829371
-21223535 225 14491027152006852270
-21781055 127 17345213129259882745
-21796203 349 18046942378732800600
-23559900 14 18273218599127765477
-249057 3 18264482902563694105
-3383291 50 18272365361721417979
-3882209 13 17338961520297069135
-4280585 95 18336539417899646880
-463206 1 18114181882927245970
-50009960 94 18116691079872744987
-5104073 3 18272938249954629169
-563151 74 15410598277886682614
-6058803 2 18339374066868213425
-613672 6 18270952432421252101
-6700243 42 17983315737536995188
-6823239 73 18131359587732090636
-7970288 3 18263357001881125570
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-621.84
-15.48
-5.15
-1.54
-4.63
-4.09
-0.11
--15.25
--2.96
-0.83
-0.75
--3
--1.12
--1.69
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1362.71
-
-> <PUBCHEM_SHAPE_VOLUME>
-341.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL475817.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL475817.sdf
deleted file mode 100644
index 7d6ab122299ddee7205f6fb2378213e04acc27bb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL475817.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-11626920
-  -OEChem-10062122013D
-
- 44 46  0     0  0  0  0  0  0999 V2000
-   -3.0618   -4.2104   -0.6730 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3590    3.8520   -1.6935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    8.1273    2.2703   -0.1424 F   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1258    0.1216   -0.4377 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2176    1.4214   -1.9258 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4014   -2.0791   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9077   -1.9293    1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6107   -0.7191    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5685   -0.1763   -0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9140    0.8456    0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2854    2.6752    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4844   -1.5476    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8891   -1.8806    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9040    0.0440    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7803   -1.0644    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0345    1.1407    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9647   -1.0070    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1340    0.1324   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6742   -2.8218   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7163   -3.1673   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2090   -1.3462    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4347   -3.6379   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5746    0.9638    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7050    2.0605    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4750    1.9720    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7634    0.5758   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3495    1.2362   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9431    1.7129   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7505    0.1754    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1272    2.4293   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0725    1.9580    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9062   -0.0624    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3663    0.2098    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3995   -0.5759   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6305   -3.2580   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6470    0.9127    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2843   -4.6386   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3937    2.8516    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2228    2.6831    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8964    0.1940   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1724    2.0443   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7070   -0.6965    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9622    2.3043    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6217    3.2188   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 21  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 29  2  0  0  0  0
- 10 31  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 27  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 41  1  0  0  0  0
- 29 42  1  0  0  0  0
- 30 31  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11626920
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-25
-10
-21
-55
-22
-50
-41
-24
-43
-35
-37
-13
-20
-46
-15
-48
-53
-42
-47
-9
-52
-44
-16
-26
-32
-5
-34
-36
-7
-28
-33
-59
-6
-17
-8
-56
-54
-49
-40
-51
-18
-30
-29
-27
-38
-3
-58
-31
-12
-2
-45
-11
-39
-19
-23
-4
-57
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.62
-11 -0.9
-12 0.12
-13 0.09
-14 0.09
-15 -0.15
-16 -0.14
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.18
-21 0.54
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.12
-27 1.16
-28 -0.15
-29 0.16
-3 -0.34
-30 0.18
-31 0.41
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.37
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-5 -0.34
-6 -0.57
-7 -0.57
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 acceptor
-1 11 cation
-1 11 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 10 26 28 29 30 31 rings
-6 12 13 15 19 20 22 rings
-6 14 16 18 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00B169A800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.6141
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.747
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186241723622926801
-10190206 1 18340753945513225311
-10369192 42 18410011018872891925
-10816530 90 18340206285590544954
-10864689 126 18342170051585217024
-11273773 42 17632303324938686545
-11297010 23 17989207019406725302
-11409948 8 18188505623304023361
-1200032 147 18335985285440088986
-12218070 45 14563110185521092921
-12522641 68 18202842145906111047
-12895837 130 18261678172374169935
-13008946 113 18334579023818656766
-13248334 5 17980483356687499391
-13540713 4 18341069444709651567
-14068700 686 18119522133895188069
-14211702 104 8574444140076281376
-14294032 229 18334851740517631767
-14617042 71 18269841922612112049
-14647877 103 18040155110655454940
-14904525 67 18117282665138259892
-14919807 6 18340502093046397782
-14931854 50 17632300051208158208
-15183329 4 17489871526869854656
-15198563 99 18054210293270988519
-15419008 91 17702375338552954456
-15444296 121 17749959984433767034
-15778101 99 18411982498354844874
-15803439 3 16988836177295092079
-16120349 189 18334848395292158399
-16126227 98 18410857659821434413
-19053607 189 18194103128530277769
-19304152 47 18188499089519900099
-2026 5 9439405718423024097
-20501277 279 18412550912798494521
-20691028 202 18412824694439575897
-21033648 29 18341602772272411464
-21279426 13 17845660373584540370
-22149856 69 12324512092228798854
-2260408 40 15068894205800079722
-23516275 100 17970901168802104125
-23559900 14 17560243669290043450
-23569914 2 17126721609808378088
-23729398 52 17910124516398439167
-24771293 8 18334577907285298765
-2748736 6 18338784642408506777
-2838139 119 18266166259023162367
-3525247 18 17536013481882693717
-3627633 1 17835236028038153071
-3862424 121 13612803411417289661
-4046055 4 17405982341599119590
-439807 62 10663816386450277585
-44249763 50 18200300138808073122
-5219985 13 18410007715742743903
-58902169 19 14476968908240368537
-6086070 43 17417807387792716034
-6327066 14 18411134719529729279
-636775 8 9007062400815994696
-9896288 288 18115591598484346235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-588.22
-24.53
-4.73
-1.22
-11.43
-2.53
-0.04
--30.48
-2.83
--6.35
-1.49
-0.37
--0.76
-1.88
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1268.825
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL476124.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL476124.sdf
deleted file mode 100644
index d41bfd2a017766b67498836e38a2cb78676dca73..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL476124.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-2779952
-  -OEChem-10062122013D
-
- 24 25  0     0  0  0  0  0  0999 V2000
-    2.1135    1.3280    0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2256   -2.6440    0.0012 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0944   -0.9770    1.0831 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0752   -0.9667   -1.0913 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9449   -2.3913    0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -1.8781    3.4881   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
-    0.3164    3.5472    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4475   -1.7931   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6329   -1.1669    0.0023 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.7646    2.9146   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
-    4.9259    0.4496    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3887   -0.6632    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4608    0.7385    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7263    1.4904    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9966   -0.5914    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8252   -1.3538    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9476    0.8038    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6130   -0.3161    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3206   -1.2820    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0106   -0.6147    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8535   -2.4385    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8963    1.3385   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6250    1.4190    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9255    0.2765   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8 20  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 20  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 20  1  0  0  0  0
-M  CHG  4   5  -1   6  -1   9   1  10   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2779952
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-10 0.91
-11 -0.8
-12 -0.08
-13 0.04
-14 0.13
-15 -0.14
-16 -0.15
-17 -0.15
-18 -0.13
-19 1.16
-2 -0.34
-20 0.71
-21 0.15
-22 0.15
-23 0.37
-24 0.37
-3 -0.34
-4 -0.34
-5 -0.63
-6 -0.52
-7 -0.52
-8 -0.57
-9 0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 11 donor
-1 5 anion
-1 6 acceptor
-1 6 anion
-1 7 acceptor
-1 8 acceptor
-5 1 9 12 13 18 rings
-6 12 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-002A6B3000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.7208
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.75
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18124571130566601042
-10411042 1 18410575123323455594
-10608611 8 18268989783371232376
-10616163 171 18267304236061549590
-10670039 82 18262533550394599764
-10967382 1 18122343751018743616
-11045515 52 18186237350798015573
-11578080 2 17416939834305407401
-11806522 49 18408885174378721446
-12032990 46 18410013272897408394
-12403259 226 18341888568234193336
-12553582 1 18410292531871577899
-13140716 1 18192995044057516882
-13583140 156 13973964277194342119
-138480 1 15312097033504477185
-14178342 30 18119795933901548658
-14787075 74 18042969963907750194
-15042514 8 18193561064574782112
-15196674 1 18410575055189138530
-16945 1 18338516326762866786
-17357779 13 18338217337073320261
-17492 89 18337108943870530738
-1813 80 18199206103506303287
-19591789 44 16751571776920519268
-200 152 18201711877753218359
-20510252 161 18341612581961904040
-20645477 70 17903341951779027815
-21029758 11 18410287051498193125
-21029758 27 18337398243796794653
-21041028 32 18336841865613016793
-21267235 1 18410583910853072879
-21296965 67 18411698815627449720
-21501502 16 18192428572288785434
-21524375 3 17324090230172100512
-221357 26 18265309817085416037
-221490 88 17903076968986279315
-22182313 1 18266996501233083764
-23175994 123 18335703870972695455
-2334 1 18410856564293615397
-23402539 116 18342733026822703583
-23419403 2 18044909467716998788
-23557571 272 18200882764402355404
-23558518 356 18116725018935925746
-23559900 14 17838893738594044606
-2748010 2 18339909485378900197
-2871803 45 18408317774702180822
-3091708 16 9064311749911308185
-3286 77 17060330876892165747
-335352 9 18410856551651294069
-34934 24 18410288086822954595
-350125 39 18411983585630514808
-352729 6 17835517120429250085
-458136 41 17325225403540972201
-5104073 3 18340201874484468442
-54173680 148 18266459806688510336
-68521 5 18410294692044734636
-7097593 13 17393591490320755554
-7364860 26 17978792638225154921
-81228 2 18335988549741924873
-8809292 202 18187650261868286339
-9709674 26 18054788378076762838
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-355.2
-7.35
-3.33
-0.66
-3.2
-2.95
-0
--4.44
-0
--1.42
-0
--0.34
--0.08
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-772.246
-
-> <PUBCHEM_SHAPE_VOLUME>
-198.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL477817.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL477817.sdf
deleted file mode 100644
index 0862ba10b49681943be44ce64c9693b375e05446..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL477817.sdf
+++ /dev/null
@@ -1,396 +0,0 @@
-24766030
-  -OEChem-10062122013D
-
- 52 56  0     0  0  0  0  0  0999 V2000
-   -0.1028    3.9934   -0.5718 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8874    2.7873    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1451    0.5318    0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7344   -0.1037    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5847   -4.8024   -1.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7637    3.9328   -0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2343    0.7438    0.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0097   -0.9063    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8741   -1.6064   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6013    0.5567    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6464   -0.8194   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4060    1.6740    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9375    1.5224    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7708   -2.3222    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2321   -3.4914    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1923   -1.2832    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1365   -3.5759   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5270    1.9341    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7372    1.2379    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1894    2.5651   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7162    2.5729   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0846   -1.3952   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1561    1.5528    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5539   -2.5455   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6255    3.2525   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7185   -4.7086    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9008   -2.1742    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9371    1.8977    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3284   -5.4940   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8871    3.2127   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2053    1.2607    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0390   -1.2418    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9890   -1.0920   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0165   -1.5072   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7997   -2.6706   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9109    1.0177   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9961    1.1513    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2380   -1.2067    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8584   -0.8109   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5080    0.5767    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2914   -0.2476    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6750    3.4890   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4175   -0.5919   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1611    0.5719    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4717   -2.6325   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6388   -4.9900    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3961   -5.1421   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4389   -3.0057    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9566   -2.1431    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4051   -1.2592    2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1078   -6.4822   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8016    3.7660   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 25  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 25  2  0  0  0  0
-  6 30  1  0  0  0  0
-  7 31  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 20  2  0  0  0  0
- 13 40  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 26  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 23  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 28  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  2  0  0  0  0
- 22 24  2  0  0  0  0
- 22 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24766030
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-46
-69
-40
-45
-77
-50
-37
-11
-5
-49
-104
-23
-84
-78
-42
-52
-35
-74
-26
-19
-80
-21
-81
-14
-16
-90
-95
-68
-47
-41
-1
-101
-54
-29
-39
-92
-76
-58
-100
-38
-55
-59
-17
-4
-94
-48
-18
-60
-61
-71
-66
-56
-64
-73
-25
-65
-75
-15
-63
-102
-7
-20
-93
-44
-91
-70
-30
-12
-53
-27
-87
-24
-36
-43
-13
-99
-79
-57
-3
-97
-67
-103
-83
-51
-10
-98
-86
-88
-72
-32
-31
-28
-85
-22
-89
-34
-8
-62
-9
-33
-6
-96
-82
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 0.3
-11 0.3
-12 0.62
-13 -0.14
-14 -0.14
-16 0.1
-17 -0.15
-19 0.1
-2 -0.57
-20 -0.11
-21 -0.01
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.3
-26 -0.15
-27 0.14
-28 0.07
-29 -0.3
-3 -0.66
-30 0.16
-31 0.48
-4 -0.6
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.27
-5 0.03
-51 0.15
-52 0.15
-6 -0.57
-7 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 1 18 21 23 25 rings
-5 3 8 9 10 11 rings
-5 5 15 17 26 29 rings
-6 14 15 16 17 22 24 rings
-6 6 18 19 25 28 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0179E64E00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.7485
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.066
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18264469721345720362
-10462674 125 15404109218289311862
-10462674 296 17692532630372196510
-10483366 6 18269258210459292855
-10928967 22 17331136386536439958
-10940486 97 18261399987786208988
-11014199 57 17905606954015998390
-11285246 1 17835194126246419893
-11297010 23 18046890603551705813
-11524674 6 17917425397938520036
-12107183 9 17474407132845712451
-13402501 40 18341615863327564924
-14040221 310 18193287510710346660
-14444916 359 18268446641263992568
-14659021 117 18194946655869292576
-14844126 61 18336543940521094704
-14866123 147 18340484560325639519
-15320467 1 18410573951398712030
-15361156 5 18261964063110452580
-15400415 2 18338514128421106612
-15439362 3 17471003684364137349
-15927050 60 18196367018955995189
-15961568 22 16969693396261607826
-16628084 112 18336535049939246423
-16719943 64 18337670815575462466
-17627616 140 17976817588803108582
-19315092 285 16050966201801788266
-19319366 153 17603866663814017378
-19958102 18 18337098042615442252
-20028762 73 18270124660297787319
-21133410 171 17258155078526119602
-21133410 230 17828525459438697283
-21133665 82 18266742386062393582
-229767 44 18411987978637688496
-23559900 14 18411131446987111856
-3298306 158 18050285873338738780
-3383291 50 18411415120353269843
-3882209 13 17548661503533315434
-4017518 198 18341892948789820198
-4073 2 18339639070845401424
-463206 1 18338799022127851352
-5080951 261 17969477404512316720
-5085150 59 18193542394800105730
-5265222 85 18410017602657433908
-5309563 4 17330555861434483206
-56633871 153 17979084004359113675
-613672 6 17547266253131175962
-6138700 20 18409449168262494129
-70251023 43 17329141889533910955
-9981440 41 18263657168792833011
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.04
-12.47
-7.62
-1.2
-23
-7.53
--0.18
--5.63
--0.74
--4.47
-1.07
--0.77
-1.24
-0.86
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1341.469
-
-> <PUBCHEM_SHAPE_VOLUME>
-334
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL478629.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL478629.sdf
deleted file mode 100644
index 3087c841f7f6b8d06b04433eb03edd707ea14b75..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL478629.sdf
+++ /dev/null
@@ -1,328 +0,0 @@
-11524144
-  -OEChem-10062122013D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-   -4.2587    1.5512    0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2291   -0.5430   -0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5670    1.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2406   -0.7461    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5683    2.5518   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1109   -2.8337   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5210   -0.9558    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4665   -0.3044   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3618   -2.2330    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3382   -1.5605   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6476   -2.0681    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3856    0.6520   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0500    0.3713    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8990    1.3825    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1408    1.0411    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1051    2.3232   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3282    0.2730    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3178    0.8605    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7212    2.1518   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9444    0.1016    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0684    0.3340   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4388    0.4462   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1963    1.8758    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9684   -0.4880    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3424   -0.6639   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6849    1.8255   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6159   -0.5449    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9562   -1.8715   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4534   -1.6476    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8680   -2.9149   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0395   -0.1587    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6129   -1.2045    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2235   -0.0240   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0378    0.5252   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6053   -2.4948    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7791   -3.0668    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8233   -2.3461   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2732   -1.3445   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1827   -3.0225    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3082   -1.3559    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8783    1.5029    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1899    0.9696   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5692   -0.4624   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1609    0.1234    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5540    3.1873   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9137   -0.4637    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1288    2.8945   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5219   -0.7601    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9093    2.9211    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2860   -1.3527    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6318    2.3451   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9638    0.3716    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9996   -2.0273   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4542   -1.6045    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6176   -3.8720   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 26  2  0  0  0  0
-  6 29  2  0  0  0  0
-  6 30  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 46  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 25  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11524144
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-5
-12
-14
-13
-18
-20
-10
-6
-3
-4
-16
-8
-9
-19
-7
-17
-15
-11
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.36
-12 0.27
-13 0.28
-14 0.08
-15 0.03
-16 -0.15
-17 -0.15
-18 -0.01
-19 -0.15
-2 -0.81
-20 -0.15
-21 -0.03
-22 -0.05
-23 -0.18
-24 0.38
-25 0.05
-26 0.14
-27 -0.15
-28 -0.15
-29 0.16
-3 0.6
-30 0.16
-4 -0.58
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.06
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.62
-7 0.27
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-5 3 5 21 22 26 rings
-6 14 15 16 17 19 20 rings
-6 2 7 8 9 10 11 rings
-6 3 4 18 21 23 24 rings
-6 6 25 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00AFD83000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.764
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.877
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 11743841356952095279
-10066227 49 18411138022143503263
-10299344 5 17989209274549021029
-11211813 74 8790887384796905730
-11386260 185 16950571016527464212
-11456790 92 16773796982767984114
-11497681 19 18409446960406334269
-11578821 258 8430320139134670975
-11607047 141 12247415449723961300
-11607047 74 18191026905755314548
-12082328 90 18410570679050481261
-12592606 108 18410856538666178066
-13553643 46 9583249327216392743
-13668630 136 18259983786675731213
-13692114 37 18410005555522283618
-13811026 1 18407760343776382251
-14202775 3 18270684148345077550
-14617042 71 9871456639388255594
-150020 25 18040712585242783807
-15198563 99 17095795534969706501
-15347590 135 15410899535298005655
-15510794 2 18260265265330230881
-15690457 1 18342735213029485838
-1754908 1 15339116849358257215
-1754911 235 11891334248605960475
-1768 4 9007061293046592271
-1818759 1 18342462529914289679
-18603816 31 17417801890793824727
-2026 5 18339643334798555095
-20771845 140 16415480433264904190
-20982279 24 18187945962378094507
-21102433 48 18114454550023830810
-21130935 74 18128819638794787730
-21267235 1 18410014312685747360
-212700 22 18335414712600711971
-21315763 28 18411419496898765289
-21895431 317 18262230019985916154
-22149856 69 15625957412251459255
-23559900 14 18260551126302448848
-23569917 315 18412270518730365494
-23569943 247 18046346323409039754
-23576562 1 15069202211259302039
-2851757 41 18410581664638359863
-3178227 256 15985384499185719697
-33532 11 18413671314013099869
-335352 9 18334580136219818014
-3711267 37 8358260393133290591
-44389302 135 17988362568237829542
-44880568 143 17530678802125410069
-4625314 4 18408039615951984221
-54039377 194 18410855487006053631
-5718773 13 18410857637697783884
-5758199 1 10735878374546029389
-58083652 198 16056584466519428529
-6081469 158 18040151812194132349
-636775 72 9727642700840695835
-6691757 9 15195272115721463509
-9937071 3 18342175566270211083
-9953998 17 12823292412829072653
-9962374 69 18411976984127981076
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-586.61
-33.63
-2.89
-0.89
-39.94
-0.63
--0.03
-30.39
--2.52
--2.8
--0.28
-1.29
-0.25
-0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1284.621
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL478649.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL478649.sdf
deleted file mode 100644
index 4f92194e6a214f09fa53449a744d8e1cea799e5c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL478649.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-24856363
-  -OEChem-10062122023D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -5.8430    0.4416   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7651   -0.9141   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2120    1.8057    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6248    0.2455    0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3082    1.8913    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6854    1.9089   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7154    2.2181   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0005    3.0167    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1068    3.8971   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3488    4.3683    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0260    0.5864    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6903    0.5806   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0776   -0.4923   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7821   -0.5536   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6438   -0.7326   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4031   -0.3466   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5329   -1.4350    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2911   -1.8490    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1067   -1.1941   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0419   -2.7303    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9720   -0.7661    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9403   -0.9301   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4210   -2.9374    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5968   -0.9968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5652   -1.1607   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1405   -3.9213    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7025    2.7030    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7819    0.9711   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3183    2.7291   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0424    3.2461    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4916    1.4834    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8887    2.9138    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5354    3.6341   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0653    4.3572   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2695    4.4219    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7968    5.1470    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6211   -0.2281    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2675    0.6558    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2912    1.8688    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0188    0.6387    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9827    0.6508   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3622   -2.0315    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4854   -0.6487    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4443   -0.9037   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8354   -3.9394    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0891   -1.0271    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0318   -1.3122   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7086   -4.8558    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4979   -3.8714    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5205   -3.9919   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 40  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 23  2  0  0  0  0
- 18 42  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 44  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24856363
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-10
-16
-6
-8
-9
-19
-3
-12
-11
-17
-18
-4
-13
-5
-2
-7
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.2
-11 0.4
-12 0.54
-13 0.54
-14 0.09
-15 0.09
-16 -0.15
-18 -0.15
-2 -0.57
-20 -0.14
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.14
-27 0.1
-28 0.1
-29 0.1
-3 -0.58
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.1
-35 0.1
-36 0.1
-39 0.37
-4 -0.73
-40 0.37
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-5 -0.19
-6 -0.2
-7 -0.2
-8 0.05
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 donor
-6 14 16 17 18 20 23 rings
-6 15 19 21 22 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-017B472B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.1648
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261958539075563643
-10087517 78 18335417997480157341
-10411042 1 17762055845798010747
-10883706 163 18260263040691049325
-11135609 201 18339931407720122209
-11408170 253 18340499962137346768
-12107183 9 18118673332419274586
-12236239 1 17822282535537604298
-13073987 5 18333732429128252234
-13167372 99 18407757050174652792
-13782708 43 11025799808118200652
-13911987 19 16702027503779278102
-13965767 371 17752486456544650735
-14251764 30 8934995967144222100
-14251764 75 17839466584099583345
-14347329 18 18342731884435184977
-14598715 104 17987785428466427704
-14739800 52 18338218410788536938
-14790565 3 18194120711983189417
-15183329 4 14405197192164213788
-155225 5 18340206293473948849
-15604295 49 18127686253267448536
-15684393 108 12390925987123143433
-16120349 189 18263075540248213829
-16126227 98 18342182120817787345
-16728433 281 18270137738147234468
-17980427 23 17968376870212911062
-20058555 10 18411417310876858888
-21424621 283 18333453127557292074
-21795232 40 18115294572011286077
-22122407 14 18042697268119181352
-23522609 53 17676781954763934068
-23559900 14 18129669573963083286
-23569914 152 16839965408487827220
-2748736 6 18337663105708876229
-2838139 119 18271799160066004624
-3418910 222 17898586516011092276
-397830 11 10665230410613222638
-4073 2 18114464587013936138
-4144715 1 18335991947414685322
-44249763 50 17631434808977437900
-445580 37 18339088185064184972
-5104073 3 17967531246807555410
-5283173 99 18341895207894872066
-563151 74 15575265473137216329
-6327066 14 18263918852971674421
-636775 72 18339921632232748392
-7808743 9 18410570652715954089
-7970288 3 9222070756818734841
-8863177 126 7997679896814984300
-9849439 229 18120936097600899073
-9981440 41 18263086535696814107
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-513.37
-17.95
-4.72
-1.05
-25.8
-3.54
--0.07
-19.51
--0.48
--8.59
-0.06
-0.92
-0.02
-0.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1100.758
-
-> <PUBCHEM_SHAPE_VOLUME>
-285.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL47940.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL47940.sdf
deleted file mode 100644
index e6b94638de03bca10faf578e89ff0c3bfff55f82..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL47940.sdf
+++ /dev/null
@@ -1,329 +0,0 @@
-6603792
-  -OEChem-10062122023D
-
- 50 54  0     0  0  0  0  0  0999 V2000
-    4.0903    1.4106    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4235    0.1893   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1234   -2.1149   -0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2811   -3.6854   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0292   -2.9862    0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7243    0.8265   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8195    1.7277   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1516    1.6993    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1193    3.1256   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8941    2.8693    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1880   -1.1611   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2402    0.8600    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8272   -1.3574    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2346   -0.0729    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1331    0.3082    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3877   -2.6794    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5758   -3.3454   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6204    0.4809    1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9771    0.5064   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9498    0.8514    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3066    0.8768   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7931    1.0492    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0608    0.7548    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9981   -0.6214    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0680    1.4930   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9762   -1.2820   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0460    0.8323   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0000   -0.5552   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4585    0.0196   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6559    1.3903   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9215    1.7169   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2921    2.0724    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7867    1.1461    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6852    3.7275   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1833    3.6510   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9189    3.7450    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9270    2.5829    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2108    1.9422    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2662   -4.1744   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0229    0.3295    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6126    0.3800   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2497   -3.9578    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6641   -2.2611    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3234    0.9836    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9338    1.0467   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2251   -1.2123    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1048    2.5730   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9437   -2.3628   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8433    1.3982   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7622   -1.0696   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 42  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 45  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 46  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6603792
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-17
-24
-20
-12
-18
-4
-15
-5
-19
-14
-9
-13
-2
-6
-3
-25
-7
-16
-10
-26
-22
-21
-11
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.17
-11 0.11
-12 -0.3
-14 -0.05
-15 0.05
-16 0.41
-17 0.47
-18 -0.15
-19 -0.15
-2 0.05
-20 -0.15
-21 -0.15
-22 0.08
-23 0.08
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-3 -0.57
-38 0.15
-39 0.15
-4 -0.62
-40 0.15
-41 0.15
-42 0.4
-43 0.4
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-6 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 5 cation
-1 5 donor
-3 2 3 11 cation
-3 3 4 17 cation
-5 2 11 12 13 14 rings
-5 6 7 8 9 10 rings
-6 15 18 19 20 21 22 rings
-6 23 24 25 26 27 28 rings
-6 3 4 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0064C41000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-82.7618
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18340492175925323121
-10411042 1 17833270097400783747
-105312 117 18409163290875538853
-10835480 77 18201152248263528984
-10940486 97 18335144244812544805
-11273773 46 18201167538257386630
-11545043 162 18200874088225461200
-11796584 16 18342459240633959534
-1200032 147 18191591839951478137
-12107183 9 18190729856841111922
-12236239 1 17676486133710276376
-12390115 104 18411980248408757753
-12616971 3 16805867538565381072
-12643181 29 18341611491457273174
-12788726 201 17845374345488861264
-12954195 1 18342171211516121223
-13140716 1 18265607677383888059
-13690498 29 18198903806354665879
-13782708 43 17702943784919893055
-13914758 101 15123516860940794177
-14294032 229 18336538349513217093
-14713325 29 18334857264579232371
-14790565 3 18051413963948180961
-15183329 4 18342739572695805904
-15230672 131 18336264531946613362
-15274700 147 16241274145900245036
-15439362 3 18122624947328885005
-15475509 8 17749680580396567612
-15927050 60 18412540982091300863
-16990366 60 10878264065423897357
-17349148 13 14620521172412141856
-17844677 252 18267589185508612176
-18608769 82 18411423951518440059
-19958102 18 18269838627596202980
-20505436 4 17895189961995545185
-20681677 155 18259984885844344568
-21033648 29 17774145920599311296
-21065201 7 18268418199863601178
-21133410 127 17393326511834303829
-21279426 13 18272938202535700518
-21315764 119 18410019797743749420
-21756936 100 17346048779808699217
-2215653 11 17989486308271091412
-22393880 68 18411414047017588706
-23081809 10 17385996291697501304
-23559900 14 18201434813897792504
-23576562 1 17968092088496667045
-3004659 81 18410013239692814818
-3298306 158 18202280299548034278
-3610482 184 17677066719126131852
-3663271 9 10735886050005703812
-392239 28 10087637143224860223
-4015057 19 17060330868381521681
-4058900 60 18193278486266249945
-4073 2 18335986475884449306
-4144715 1 18267867366271884952
-44062 13 18343020038307722678
-5265222 85 18267031733582575006
-5283173 99 18411981394700879848
-559249 180 18411698790279924918
-56616090 46 18412545379519756663
-57527295 17 17346028983977195255
-59755656 215 18270400482206077636
-59755656 520 18272094877196136057
-6009941 240 18342738525145486360
-6328613 192 18409733954469404388
-6698420 124 17988650666702269297
-7226269 152 18130793326074450401
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.43
-17.26
-3.5
-1.22
-19.5
-2.81
--0.2
--8.72
-5.77
--6.54
-0.35
-0.46
--0.56
-0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1229.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL479835.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL479835.sdf
deleted file mode 100644
index f411b19a8f70c8eea793d69416c45e4b7d8446d7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL479835.sdf
+++ /dev/null
@@ -1,480 +0,0 @@
-44570884
-  -OEChem-10062122023D
-
- 59 63  0     0  0  0  0  0  0999 V2000
-    2.0011   -2.7887    0.6197 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7436    0.4108   -2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4650   -1.0700   -0.9196 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3618    1.2733    2.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4965    4.1227    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2042   -4.2783    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8441   -3.7572   -0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3282   -1.9814   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0439   -0.3601   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4015    0.4459    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8641   -1.1908    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7244    0.2431   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9531    1.2802   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7102   -2.1294   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2093    2.5780   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5829    0.4852    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5741   -0.8874   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2273    2.7879    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3389   -3.0820    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7482    0.4820    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8308   -0.3719   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0006    1.7610    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5461    1.2403    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3151   -3.3452   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4765    3.8323   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9227    0.9932   -2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9754    0.4221   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6485    4.7621   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3331    1.2283   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5289   -4.3573    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6559    2.7013    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3613    0.8758    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7112   -3.5726   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8999    1.2469   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3476   -0.5470    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1807    0.8561    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2902    0.0767   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9758   -1.3236   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5775   -0.3235    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5619   -0.9956   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0235    1.9458    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8380    1.8745    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5391    4.0428   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9779    0.5152   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7555    0.3386   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0084    1.9032   -3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5705    4.5657    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8654    5.8204   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2080    1.8692   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9615   -5.3236    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3344    3.0370    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0945    2.9605    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7383    3.2885    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7315    0.9854    4.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5444    1.4814    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0617   -0.1673    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6311    2.3058   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6191    0.9429   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3918    1.1132   -3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 27  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 30  1  0  0  0  0
-  7 33  3  0  0  0  0
-  8 14  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 21  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 13  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 22  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 27  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 29  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 30  2  0  0  0  0
- 24 33  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 31 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 34 57  1  0  0  0  0
- 34 58  1  0  0  0  0
- 34 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44570884
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-68
-111
-89
-125
-40
-75
-60
-67
-165
-171
-173
-19
-26
-149
-122
-24
-150
-152
-159
-52
-174
-10
-56
-135
-102
-139
-25
-59
-160
-113
-44
-175
-166
-143
-103
-153
-121
-62
-63
-34
-162
-30
-96
-22
-69
-13
-172
-168
-15
-176
-32
-46
-158
-1
-164
-129
-47
-157
-155
-37
-124
-127
-109
-132
-66
-17
-73
-36
-27
-115
-86
-43
-33
-87
-95
-82
-104
-57
-94
-110
-81
-61
-70
-29
-54
-106
-92
-58
-77
-100
-163
-148
-112
-78
-145
-9
-134
-156
-88
-39
-83
-80
-79
-131
-161
-93
-41
-91
-16
-118
-90
-85
-71
-101
-151
-45
-8
-108
-128
-31
-126
-107
-169
-42
-114
-6
-55
-138
-72
-137
-98
-97
-170
-38
-154
-21
-105
-117
-48
-141
-5
-74
-130
-23
-2
-99
-133
-11
-20
-147
-7
-123
-14
-144
-167
-84
-76
-65
-49
-51
-4
-136
-146
-64
-12
-28
-53
-120
-50
-140
-116
-18
-35
-142
-119
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.14
-11 -0.01
-12 0.1
-13 -0.14
-14 0.1
-16 0.41
-17 -0.15
-18 -0.15
-19 0.3
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.07
-25 -0.15
-26 0.14
-27 0.08
-28 -0.3
-29 -0.15
-3 -0.6
-30 0.16
-31 0.27
-32 0.27
-33 0.48
-34 0.28
-37 0.15
-38 0.4
-39 0.15
-4 -0.81
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-47 0.27
-48 0.15
-49 0.15
-5 0.03
-50 0.15
-6 -0.57
-7 -0.56
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-5 1 8 11 17 19 rings
-5 5 15 18 25 28 rings
-6 12 13 15 18 20 22 rings
-6 6 8 14 19 24 30 rings
-6 9 10 21 23 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A8190400000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.1231
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.141
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18268730358492895161
-102385 1 18265330617080475071
-10670039 82 18262242235135870414
-10764073 3 17345219825213552155
-10937287 8 18265330603935921623
-10974685 15 18198596948263725936
-11059048 146 18339640027689061284
-11059845 2 18119780588152101706
-11434127 23 18342450482984679844
-1200032 147 17972331607269113016
-12107183 9 18044356255145553362
-12655364 74 16814385605496842628
-12788726 201 18115578391512073411
-13690498 29 18129389357352936886
-14114206 34 17345196597329490840
-14114211 68 18125454015894815053
-14114211 80 18053960458674813705
-14279260 333 17344652352638690030
-151778 21 18048314440447921157
-15419008 47 17985276406701996546
-15513586 35 16880217743001627700
-15961568 22 17546717618451620744
-19319366 153 17910383988372853141
-20764821 26 17836054815775225529
-21033650 10 18188499094304528890
-221357 26 17916030242637934338
-22182313 1 17631731716193578464
-22393880 68 17773858844721930768
-23536364 44 17988374714958288426
-23559900 14 17906454686013296510
-25019877 29 15542065040805391776
-283562 15 18335136540126986023
-46194498 28 17842559827966576880
-469060 322 18262245542150009395
-508706 21 18271798047141934856
-5223283 242 10806493345468484001
-5252454 2 18339928099803837537
-57527295 17 17846215523571683150
-57724786 102 17828769434544210668
-7808743 9 18335708225869099812
-9849439 229 18195227950073060369
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-672.78
-11.12
-6.21
-2.37
-14.13
-2.39
--0.34
--7.59
-6.88
--10.26
--0.2
-1.89
--1.94
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1481.133
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL480283.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL480283.sdf
deleted file mode 100644
index f5b80c9e5c4c48da1c756730e5e6635c342ea334..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL480283.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-124021
-  -OEChem-10062122023D
-
- 39 40  0     1  0  0  0  0  0999 V2000
-    2.0591   -0.8279    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6404   -0.0619    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4029    2.4952    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1663    0.4823   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8358    2.7177   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0369   -3.3882   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2331   -1.5594   -1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2736    2.5530    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0505   -2.1551    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9974    0.4461    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2628    0.1156    0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.7854    1.4596   -0.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.4520   -1.0357   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.2656    1.5901    0.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5637    0.3470   -0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8307   -2.3765    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6158   -0.5476   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0407   -0.2851   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8767   -1.3543   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4852    1.0205   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8239    1.2678    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2156   -1.1072    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6892    0.2040    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1773    0.1187    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1176    1.6007   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6112   -1.1072   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9674    1.7774    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7021    0.2725   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6367   -2.3882    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8831   -2.6197    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7252   -0.0733   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3655    2.3765    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0923    2.5711   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1044   -3.1593    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5053   -2.3749   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8304    1.8618   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2203    2.5381    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5495   -2.9851    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4418   -0.4070    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 21  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-124021
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-47
-66
-48
-21
-51
-12
-59
-22
-70
-20
-46
-8
-63
-61
-57
-27
-4
-62
-24
-15
-52
-3
-10
-71
-18
-68
-14
-39
-17
-65
-30
-28
-32
-36
-73
-69
-60
-67
-5
-2
-25
-23
-19
-53
-31
-35
-9
-42
-41
-50
-64
-45
-13
-40
-54
-43
-56
-26
-37
-55
-16
-34
-49
-58
-7
-44
-72
-38
-29
-33
-6
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.56
-10 -0.53
-11 0.28
-12 0.28
-13 0.28
-14 0.28
-15 0.56
-16 0.28
-17 0.63
-18 0.09
-19 -0.15
-2 -0.68
-20 -0.15
-21 0.08
-22 0.08
-23 0.08
-3 -0.68
-31 0.4
-32 0.4
-33 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.45
-38 0.45
-39 0.45
-4 -0.43
-5 -0.68
-6 -0.68
-7 -0.57
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 10 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 5 acceptor
-1 5 donor
-1 6 acceptor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-6 1 11 12 13 14 15 rings
-6 18 19 20 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-0001E47500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.7225
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.155
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11370993 144 18263362504092472909
-11405975 8 18339081493262310993
-12107183 9 17906734704800252849
-12236239 1 18060137661006707730
-12507560 40 18410009944429499493
-12596602 18 17703511094359831594
-12670546 56 18409725179745099911
-12788726 201 17060352824122626256
-12892183 10 18409730698609231383
-13167823 11 18410572885856458523
-13533116 47 18408042892674375411
-13583140 156 18059565927723755953
-13675066 3 18202279199603246367
-13785724 45 17695918730516343470
-14178342 30 18053360378986990258
-14341114 176 18410299081870368379
-14420673 8 18120657933126530483
-14790565 3 18119534486474273724
-14849402 71 18264768947438485240
-14866123 147 16971112861403772042
-15196674 1 18411418427383102909
-15256400 18 18338517443597074453
-15475509 84 18058444297442336912
-17492 89 18410294709546954787
-17844677 252 18411989043958415361
-1813 80 16732989691040143470
-20715895 44 18054791676865360353
-20739085 24 18260263079999401556
-21033648 29 17774705502971279584
-21065198 48 18410573989710195059
-21065198 57 18409730625721355247
-21065199 12 18409166623390196161
-21267235 1 18411425012037199806
-21421861 104 17969775273284004386
-21792934 111 18333741200579975337
-21859007 373 17606111776748965485
-23402539 116 18409725201705311287
-23559900 14 18408882949400805515
-239999 70 18272940414644383270
-3421961 26 18337669711995954706
-351380 180 18409449206785084209
-3545911 37 18410857659283552509
-4073 2 18113905986875532842
-42 15 18334013908240985789
-4214541 1 18409166602121360737
-5104073 3 18410858741947432891
-77779 3 18409730655633165009
-8272917 22 18412266125500372654
-9709674 26 18261680349902061883
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-414.64
-12.77
-2.86
-0.76
-5.1
-0.37
--0.05
--0.18
-3.1
--1.88
-0.1
--0.05
-0.04
-0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-880.972
-
-> <PUBCHEM_SHAPE_VOLUME>
-228.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL481248.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL481248.sdf
deleted file mode 100644
index f73b06fd74db352c1ac163e0b884b73e33e26729..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL481248.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-44575127
-  -OEChem-10062122023D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-   -4.0181    3.6319    0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7690   -1.7023   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0336   -3.7658   -1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3136   -0.6479    1.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5953   -2.9192   -0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1507   -0.8032    0.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4360    0.1961    1.6662 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4096   -1.5733    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6382   -2.4907   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6342    1.3073    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6008   -1.9660   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7618   -2.9639   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1995    0.6674    3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7940   -2.2053   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5367    1.8586    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9166    1.7952    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8698   -0.8410   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7217    2.8980   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1017    2.8344   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0600   -0.1919    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8952   -2.8693    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0042    3.3859   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1946    1.2153   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0395   -2.1295    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5366    1.9796   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0295    1.9903    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8939    3.3092   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3457   -0.4183    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4260   -0.4391    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0434    1.2670    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0761   -0.1867    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2972    1.2855    3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8059   -3.8391   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5224    1.5201    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7801    1.3755    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0260   -0.3066   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8665    3.3312   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1002    3.2148   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8697   -3.9325    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1481    4.1961   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9258   -2.6001    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8388    1.5904   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6492    1.6936    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5491    4.1063   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 12  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 20  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44575127
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-91
-68
-80
-12
-58
-43
-66
-112
-125
-111
-61
-108
-83
-3
-102
-27
-23
-63
-98
-32
-64
-29
-40
-70
-48
-28
-92
-41
-115
-127
-33
-126
-17
-114
-109
-77
-67
-34
-39
-45
-86
-26
-75
-8
-97
-88
-120
-79
-65
-96
-128
-104
-118
-76
-84
-47
-36
-81
-94
-15
-103
-24
-31
-117
-78
-57
-53
-20
-100
-55
-85
-22
-106
-129
-44
-69
-105
-99
-107
-119
-124
-101
-110
-87
-72
-16
-10
-13
-25
-2
-122
-116
-60
-113
-46
-62
-90
-123
-89
-35
-59
-95
-4
-37
-74
-50
-71
-30
-121
-38
-82
-52
-5
-18
-6
-54
-49
-93
-51
-11
-42
-19
-9
-7
-56
-73
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.08
-10 -0.14
-11 0.64
-12 0.64
-14 0.1
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.36
-21 -0.15
-22 -0.15
-23 -0.05
-24 0.16
-25 -0.15
-26 -0.11
-27 -0.11
-29 0.4
-3 -0.57
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.6
-6 -0.62
-7 0.51
-8 0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 8 9 11 12 rings
-5 1 23 25 26 27 rings
-6 10 15 16 18 19 22 rings
-6 6 14 17 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A8299700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.7277
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17842855574439390507
-10616163 171 18263080066858848145
-10670039 82 18264492969576256452
-10764073 3 17479131356162967402
-11513181 2 18272933812836486327
-12100795 323 18334288739188737133
-12107698 1 18187639240955500018
-12156800 1 13340994283684956036
-12422481 6 18195498490879921090
-12633257 1 17970047981557418641
-12788726 201 18117547630170039625
-12978246 48 18263922314050709000
-13122387 1 17977657615787020933
-13134695 92 17130131001997220682
-13402501 40 17905886981319516877
-14251751 93 18264768938225551748
-14466204 15 18191860137541425362
-14713325 29 17902805389903894946
-151778 21 18339651027332687841
-15210252 30 17831874447217883348
-15961568 22 18191025818668697535
-17093844 170 18051682253486049680
-17921350 177 17606939725461823764
-20764821 26 18336827498456931341
-21860390 5 17913199867304590894
-23536364 44 17914926208641334556
-23558518 356 18335696135800106803
-23559900 14 18412822456687293911
-25019877 29 16624355992338314942
-350125 39 18411429401304034611
-4280585 95 18050005498522865854
-46194498 28 18340498797846963143
-469060 322 17905346356917298171
-5081480 168 17699595570133644806
-508706 21 18337664231337798231
-5252454 2 17988367073837156795
-53794403 172 18335140830894189253
-54672768 99 18340200787256523976
-57527585 21 18268413789454473341
-6287921 2 18337123318782373701
-7808743 9 18116163168446802567
-9862522 239 18125701608143286538
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-532.82
-8.54
-5.68
-1.59
-3.19
-0.39
--0.9
-4.83
--0.57
-0.48
-2.44
--1.36
-0
-1.18
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1164.315
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL481491.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL481491.sdf
deleted file mode 100644
index c0d2bbda61e94e29ecf346f74f35fdf723b47a4c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL481491.sdf
+++ /dev/null
@@ -1,672 +0,0 @@
-10409707
-  -OEChem-10062122023D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -1.9071    2.6445   -0.3469 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2422   -1.8576   -2.3851 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3928   -2.4067   -1.3941 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7253   -0.3465   -2.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4498    0.8582    0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1807    4.7134   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4249    0.5603    0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6224    0.5956    0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0052    3.4559   -0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8429   -0.7335    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1334    1.0338    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1661    1.2232    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2179   -0.6853    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9599    0.3807    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1902   -0.6702    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7092   -0.4819    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2062    2.4823   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5234    1.3157    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9609   -1.1198   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1573   -1.9058   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9694   -1.8676    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7809   -0.3866    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9209   -3.0730   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3021   -3.0564   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3361   -1.2876    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3436   -1.4289   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1562   -0.5545    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6147    3.6033   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9339   -1.0050    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9023   -0.6323    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2706   -1.2085    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2347   -0.6427    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4920    2.3764    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0944   -1.9434   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0431   -1.8652    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1875   -0.0319    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4307   -4.0093   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9608   -1.6373   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8690   -3.9795   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6218   -0.3336    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0048   -1.1353    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4480    2.5936   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6231    4.2267   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 28  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 28  1  0  0  0  0
-  9 42  1  0  0  0  0
-  9 43  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  2  0  0  0  0
- 11 14  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 21  2  0  0  0  0
- 14 30  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 22  2  0  0  0  0
- 16 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 38  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 40  1  0  0  0  0
- 29 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10409707
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-373
-391
-367
-168
-179
-23
-261
-155
-389
-334
-47
-199
-348
-236
-372
-176
-280
-146
-242
-196
-316
-104
-392
-309
-349
-166
-41
-230
-390
-377
-378
-123
-366
-152
-299
-331
-204
-397
-333
-91
-296
-238
-268
-251
-357
-314
-306
-294
-350
-224
-332
-272
-211
-45
-297
-142
-381
-232
-379
-145
-210
-346
-223
-82
-18
-352
-253
-178
-356
-208
-216
-194
-63
-139
-384
-380
-12
-289
-134
-49
-43
-137
-222
-249
-375
-198
-276
-322
-213
-51
-248
-158
-237
-369
-50
-374
-205
-295
-36
-269
-118
-239
-303
-143
-284
-330
-56
-225
-131
-328
-182
-234
-42
-160
-141
-308
-347
-100
-35
-371
-285
-183
-192
-89
-81
-394
-129
-255
-197
-54
-85
-44
-361
-33
-27
-370
-252
-304
-174
-187
-395
-274
-72
-153
-157
-48
-245
-98
-385
-344
-130
-364
-336
-354
-169
-278
-97
-135
-75
-73
-227
-287
-337
-188
-315
-318
-260
-288
-200
-59
-270
-382
-400
-275
-110
-325
-79
-126
-78
-265
-383
-117
-170
-29
-305
-115
-363
-321
-88
-283
-30
-302
-320
-133
-291
-69
-101
-311
-250
-335
-342
-212
-355
-209
-125
-221
-37
-38
-121
-241
-254
-55
-279
-111
-399
-310
-259
-94
-266
-7
-203
-61
-376
-313
-31
-401
-257
-109
-105
-281
-193
-24
-286
-185
-300
-127
-235
-16
-106
-96
-46
-66
-86
-246
-307
-149
-228
-181
-323
-26
-65
-217
-114
-293
-229
-398
-214
-154
-90
-243
-340
-231
-256
-9
-40
-393
-368
-359
-95
-62
-264
-388
-34
-13
-263
-191
-6
-244
-301
-107
-148
-53
-201
-113
-258
-93
-177
-329
-180
-120
-298
-58
-195
-163
-144
-189
-132
-57
-312
-317
-362
-124
-175
-77
-21
-360
-319
-273
-74
-15
-326
-151
-271
-147
-10
-164
-171
-353
-218
-339
-87
-32
-324
-292
-64
-159
-396
-165
-277
-112
-343
-20
-358
-220
-22
-262
-92
-215
-39
-19
-172
-84
-351
-70
-122
-116
-345
-290
-226
-184
-365
-71
-83
-25
-240
-206
-150
-80
-186
-386
-103
-190
-327
-5
-28
-67
-136
-52
-282
-108
-138
-3
-173
-17
-140
-128
-161
-267
-99
-14
-156
-76
-8
-167
-4
-2
-338
-233
-68
-102
-387
-207
-202
-60
-119
-11
-219
-162
-247
-341
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 -0.15
-11 -0.04
-12 0.06
-13 0.23
-14 -0.15
-15 -0.14
-16 0.42
-17 -0.05
-18 0.04
-19 -0.14
-2 -0.34
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 1.16
-27 -0.15
-28 0.71
-29 -0.15
-3 -0.34
-30 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.37
-43 0.37
-5 -0.34
-6 -0.57
-7 0.38
-8 -0.57
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 5 acceptor
-1 6 acceptor
-1 9 donor
-3 7 8 18 cation
-5 1 11 12 14 17 rings
-5 7 8 10 13 18 rings
-6 10 13 20 21 23 24 rings
-6 15 19 22 25 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009ED6EB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-71.1656
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.704
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 17901404594414958587
-10369192 42 17560504206369920448
-10622 236 17911221039208628999
-11370993 144 17131273450359917691
-11963148 33 17401484244331101023
-12107183 9 18410296879185668417
-12128747 34 16772679784776294769
-12166972 35 17167578263884636414
-12236239 1 17386008313110353186
-12342043 65 17630898097285612310
-12422481 6 17846488258136919798
-12553582 1 18335703802131711009
-12788726 201 18042417832639629744
-13009979 54 18343308093575401001
-13402501 40 18059860532294931462
-13540713 5 18267594688105510457
-13583140 156 16415469454938163827
-13782708 43 17988078864790024046
-13911882 115 17918275333760091590
-14910302 57 18198063577596707678
-15537594 2 18186803531015204187
-17349148 13 17385725738627380722
-17492 89 18120091943206234155
-1813 80 18408888421068081037
-19026451 147 18259992587190445068
-19841028 212 17973163113829403259
-21033648 29 17489575754258745947
-21033650 10 17899435090485689128
-21623969 137 17275382105996718642
-21781055 127 17416152558843060137
-23366157 5 17970633119575875581
-23557571 272 18269835316218531336
-23559900 14 18268420399709951729
-249057 3 18335696127737751217
-3004659 81 18261119581543711007
-312425 54 17774729662647843611
-335352 9 18408599254817611413
-3388396 114 16298971817140486046
-3882209 13 17194287827654083623
-4280585 95 18335412469994143993
-4394409 98 18114445787767910847
-4409770 3 17898271824427389749
-463206 1 18040713654020326059
-5104073 3 18269845375495909697
-613672 6 18340758265579580423
-6823239 73 18201728340309947374
-7399639 24 18129366147613302664
-9709674 26 18191029117604462099
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.15
-14.16
-4.24
-1.53
-2.54
-4.27
-0.17
--12.42
--3.46
-2.15
-1.72
--3.09
--0.67
--0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1219.054
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL481968.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL481968.sdf
deleted file mode 100644
index 326c3a4a13cf1344c28419f927ea36c5666e3bd5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL481968.sdf
+++ /dev/null
@@ -1,316 +0,0 @@
-44570599
-  -OEChem-10062122023D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-   -8.7967    2.8086   -1.0103 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8479    1.7266    0.8453 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1867    2.2570    0.8577 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2785   -1.2421    1.4830 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4521    0.7870    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0517   -3.8444    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0274   -3.1947   -0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9223    3.2700   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7563   -2.2623   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8213   -0.7968    0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6276   -0.6199    0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9078   -0.1814    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4322   -0.5388    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5177   -1.5505   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3035    0.0072    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9788    0.7457    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1499   -1.2775   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9381    0.0101   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6110    1.0187    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1582   -0.2377    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8239    1.0592   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7305    0.2878    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9595   -2.9026   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2642    0.5636    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9300    1.8606   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3029   -0.5295   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7871    1.0406    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1501    1.6127   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5281   -1.1193   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4920   -0.0997   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9235   -1.0794   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1902    2.4214    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0658   -1.7362    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5648   -2.0600   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8946    1.2589   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0341    1.3227    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2051    0.3534    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8210    2.6694   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7091   -2.1540   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5659   -0.1877   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6380    2.8055    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2608    2.4762    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0782    0.7931    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3562   -4.7513   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2040    4.1663   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 23  2  0  0  0  0
-  8 32  1  0  0  0  0
-  8 45  1  0  0  0  0
-  9 31  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 22  2  0  0  0  0
- 12 31  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 20 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 31  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 32  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 39  1  0  0  0  0
- 30 40  1  0  0  0  0
- 32 41  1  0  0  0  0
- 32 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44570599
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-37
-43
-22
-18
-38
-10
-42
-47
-49
-19
-17
-40
-46
-39
-26
-48
-31
-30
-29
-5
-45
-24
-9
-35
-33
-36
-16
-25
-21
-44
-8
-13
-20
-50
-14
-32
-41
-34
-7
-28
-27
-3
-23
-12
-6
-15
-1
-4
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.6
-11 -0.51
-12 -0.37
-13 0.1
-14 0.09
-15 0.09
-16 0.19
-17 -0.15
-18 0.1
-19 0.19
-2 -0.19
-20 0.19
-21 -0.15
-22 0.3
-23 0.63
-24 -0.15
-25 -0.15
-26 0.05
-27 -0.04
-28 0.08
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.71
-32 0.46
-33 0.4
-34 0.15
-35 0.15
-36 0.06
-37 0.15
-38 0.15
-39 0.15
-4 -0.19
-40 0.15
-43 0.37
-44 0.5
-45 0.4
-5 -0.28
-6 -0.65
-7 -0.57
-8 -0.68
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 hydrophobe
-1 10 cation
-1 10 donor
-1 11 acceptor
-1 12 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 8 donor
-1 9 acceptor
-3 6 7 23 anion
-5 5 26 27 29 30 rings
-6 13 14 15 16 17 19 rings
-6 18 20 21 24 25 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A817E700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.003
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.187
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18337950100873220045
-10369192 42 18261669282308832693
-10835480 77 18343581867865120664
-11007060 377 18342748394310329442
-11135609 187 18339641144723202819
-11315181 36 17561367305068405011
-11456790 92 13479132385118611468
-11578821 258 18335703875110570436
-12838862 33 18341599396122297698
-14344974 52 18335134303097429893
-15183329 4 17989202620742840059
-15361156 5 17988638648755721516
-15849732 13 18186523189413707863
-16087824 20 18338797798331762369
-19315958 150 18412267216443236526
-21927370 108 9727351381550913031
-23559900 14 18130498747368544344
-23576562 1 18337380665197591197
-249057 3 18408604772927635108
-335352 9 18343579647161248423
-34797466 226 17775013388772661076
-3633792 109 18341050722566510080
-4073 2 18262241140267681226
-44280117 145 18336265751980563151
-444735 82 18187088395148827340
-4625314 4 18341615941254187310
-504579 68 18342466946153280060
-5265222 85 18410290336958543371
-636775 72 18262235518124258021
-6669772 16 18130230350647222623
-7226269 152 18273215287865839675
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-604.37
-29.3
-3.31
-0.92
-29.01
-0.87
-0.01
--22.38
-4.48
--0.5
-0.69
--1.13
--0.16
-1.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1295.634
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL481969.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL481969.sdf
deleted file mode 100644
index 64b5b418c808ae8f875e3ad139b70eaf1492494a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL481969.sdf
+++ /dev/null
@@ -1,534 +0,0 @@
-44570600
-  -OEChem-10062122023D
-
- 50 52  0     0  0  0  0  0  0999 V2000
-   10.3059    2.6826   -1.0012 I   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2941    2.5676   -0.0870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1983   -1.0974    0.1044 S   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2702    1.8835    0.7256 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6270    2.4901    0.6309 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5868   -1.1454    1.6290 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9658   -1.4637    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3859   -2.1317   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4256   -1.9457   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3302   -3.6695    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3498   -3.1268   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1828   -0.6952    0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5135    0.1318   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2479   -0.3451   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8866   -0.0386   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6341   -0.0651    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8029   -0.3969    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8667   -1.3961   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0857    0.2275    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3874    0.0214   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0128    0.6625    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5538   -0.7445   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5082   -1.0839   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3803    0.9145    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0217    1.2267    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3321    0.0619    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5191    0.8356   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1445    1.4768    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3504    0.5537    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8976    1.5634   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5239   -0.1857    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2788    1.0615   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2761   -2.7755   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6622    0.5663    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4171    1.8135   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6089    1.5658   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8681    0.8138    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0984    0.3134   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1063   -0.5308   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4364    0.6145    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7770   -1.8570   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3888   -1.6234    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0956    0.8947   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4268    2.0392    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6217    1.6104    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6565    1.1225    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3728    1.2584   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5805    0.3562    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3557    2.5833   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6131   -4.5951   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 36  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3  8  2  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 31  1  0  0  0  0
-  9 22  2  0  0  0  0
- 10 33  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 33  2  0  0  0  0
- 12 17  1  0  0  0  0
- 12 26  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 46  1  0  0  0  0
- 14 29  2  0  0  0  0
- 15 22  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 25  1  0  0  0  0
- 19 29  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 28  2  0  0  0  0
- 21 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  2  0  0  0  0
- 26 31  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 43  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 31 34  1  0  0  0  0
- 32 35  2  0  0  0  0
- 32 47  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 48  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44570600
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-193
-251
-157
-154
-232
-142
-81
-144
-156
-102
-45
-180
-160
-203
-179
-170
-37
-165
-208
-173
-236
-80
-79
-168
-216
-32
-219
-145
-182
-49
-244
-202
-245
-46
-212
-161
-67
-152
-164
-227
-107
-222
-153
-90
-231
-223
-240
-248
-242
-247
-148
-197
-238
-54
-171
-205
-118
-204
-36
-5
-12
-226
-91
-159
-217
-133
-229
-56
-250
-201
-246
-183
-136
-117
-224
-121
-47
-215
-122
-181
-139
-64
-40
-111
-174
-218
-178
-155
-214
-98
-221
-235
-176
-199
-143
-108
-132
-69
-249
-115
-74
-175
-17
-82
-126
-150
-61
-209
-211
-213
-206
-172
-84
-200
-134
-198
-25
-137
-166
-191
-33
-194
-31
-188
-225
-228
-110
-34
-112
-158
-192
-105
-184
-230
-233
-75
-51
-131
-14
-18
-60
-163
-113
-24
-177
-3
-207
-220
-57
-106
-210
-237
-185
-119
-55
-28
-162
-130
-169
-52
-11
-190
-43
-114
-129
-99
-83
-146
-138
-87
-167
-73
-239
-21
-241
-103
-196
-92
-58
-19
-100
-35
-141
-186
-97
-243
-41
-23
-151
-95
-66
-96
-109
-140
-22
-127
-30
-124
-48
-72
-63
-116
-70
-123
-135
-7
-4
-195
-16
-50
-128
-86
-39
-189
-10
-71
-120
-68
-147
-8
-88
-101
-187
-93
-27
-234
-85
-125
-94
-65
-29
-42
-62
-9
-78
-104
-6
-149
-44
-13
-26
-53
-15
-77
-89
-59
-76
-38
-20
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.08
-10 -0.65
-11 -0.57
-12 -0.6
-13 -0.37
-14 -0.51
-15 0.17
-16 -0.01
-17 0.1
-18 0.09
-19 0.09
-2 -0.18
-20 -0.15
-21 -0.15
-22 0.57
-23 -0.15
-24 0.19
-25 0.19
-26 0.1
-27 -0.15
-28 -0.15
-29 0.3
-3 1.2
-30 0.18
-31 0.19
-32 -0.15
-33 0.63
-34 -0.15
-35 -0.15
-36 0.08
-39 0.15
-4 -0.19
-40 0.15
-41 0.15
-42 0.4
-43 0.15
-44 0.15
-45 0.06
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.19
-50 0.5
-6 -0.19
-7 -0.65
-8 -0.65
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 hydrophobe
-1 10 acceptor
-1 11 acceptor
-1 12 cation
-1 12 donor
-1 13 donor
-1 14 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-3 10 11 33 anion
-6 16 20 21 27 28 30 rings
-6 17 18 19 23 24 25 rings
-6 26 31 32 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A817E800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-96.0255
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.129
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10533779 47 15574709158227772912
-10580692 12 18413106152958616565
-10625338 86 17603863374375457789
-11181472 205 18341620274370111433
-12013929 94 18266180716152638531
-12089408 11 18334853939382942943
-12144603 126 18410292518764675075
-12522641 33 18131356310941615326
-12664476 115 18334570240468137789
-13165053 371 18339077215893031408
-13553643 46 17676486147012365381
-13947947 74 18341332283373585944
-14040222 383 18339920540672888267
-14118638 360 17846222107218107097
-15183329 4 18202562861725879499
-15198563 99 15913062997188976240
-15439362 3 17979071914686084168
-15461852 350 15123788488385747593
-15510794 2 17967535671430803099
-16087824 20 18413671305144175016
-1754911 235 18131354132580617652
-19315958 150 18335706018330314495
-21792934 111 18343576357723092184
-21895431 317 9367076540501712764
-22149856 69 18272084964511914994
-335352 9 18273212027948745301
-4017518 198 15985108535158466533
-4073 2 18334859472129313899
-4149490 64 8286186250327226309
-45377200 153 15123499346649620399
-5028188 123 17988080113923413404
-5381727 24 9007064556473287212
-6009941 240 18259989293198501171
-6691757 9 16558476374713538903
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-692.41
-42.34
-2.93
-1.08
-48.66
-1.18
-0.04
--31.08
--3.42
--2.54
--0.42
-0.28
--0.11
--1.89
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1455.846
-
-> <PUBCHEM_SHAPE_VOLUME>
-393.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL482538.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL482538.sdf
deleted file mode 100644
index dc4335cdc9b7e04b43267a0b1f8e42d4e72a1bfa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL482538.sdf
+++ /dev/null
@@ -1,216 +0,0 @@
-22477600
-  -OEChem-10062122023D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-    3.2087   -1.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9092    1.2568   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0999   -0.3985    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1264    0.6133    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4344   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2733    0.2678    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0918   -1.8186    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5632    1.9368   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4031   -2.2425   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9500    0.0996   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9509    0.1016    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9285    2.1894   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3042   -0.2349   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3051   -0.2330    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9817   -0.4012   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2272   -2.4684    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1404    2.7640   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2191   -1.1464   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8337   -3.2338   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4370    0.2253   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4387    0.2287    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2868    3.2155   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8311   -0.3660   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8327   -0.3626    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0361   -0.6617   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  5  2  0  0  0  0
-  2 12  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  5  1  0  0  0  0
-  3  7  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22477600
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 0.03
-10 -0.15
-11 -0.15
-12 0.16
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.15
-17 0.15
-18 0.27
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-5 0.11
-7 -0.15
-8 -0.15
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 donor
-3 1 2 5 cation
-5 1 3 5 7 9 rings
-6 2 3 4 5 8 12 rings
-6 6 10 11 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0156FB2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.7429
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.484
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107287 299 18187653556086602900
-10980938 120 18412263964720145120
-11471102 20 18409727374167517541
-11471102 22 18408327687206716024
-12202030 40 17604449464905670899
-12236239 1 17703792535198148009
-12553582 1 18195252100658367226
-12932764 1 17703788137120261473
-13140716 1 18194678405118180256
-13296908 3 17967253096203648171
-13538477 17 17417807396260837303
-14251717 144 18411696612388354679
-15219456 202 18113616811328174661
-15279307 12 18058729246546111327
-15375462 189 17989208178836488723
-15442244 35 18196939868313168041
-15501101 241 18333455343438806204
-16945 1 18410574015469611684
-1813 80 17914915148916061030
-19049666 15 17895747392604825525
-19422 9 17918277562626286455
-200 152 18272643546224892799
-20201158 50 18187365406767722091
-20279233 1 17822007631675648843
-20361792 2 18269833133905464815
-204376 136 18122060072935170592
-20645477 70 18410846651614747655
-20871998 22 18127417743930957366
-21639500 275 18339634663269503821
-21730867 7 18333732450380814724
-22112679 90 17346600781141493513
-22445834 79 18202006521014898625
-2255824 54 18341898536457667876
-22802520 49 18041831814532990997
-23419403 2 14931191352156999962
-23557571 272 17022903475682086589
-23559900 14 16877937214166944538
-23728640 28 15957792976558108811
-2748010 2 18123459493586316340
-474 4 17628624551419816664
-581208 293 18411695525803722904
-6049 1 17894352168278776349
-63268167 104 18341609347413718873
-7364860 26 18342737442317914104
-77492 1 17703792539477310529
-81228 2 17617653259520299648
-8272917 22 18341902870390834415
-88987 49 15502365747333285847
-9981440 41 15690097715585885824
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-298.73
-6.06
-1.98
-1.01
-3.27
-0.07
-0
--1.22
-0
--2.36
-0
-1.05
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-673.675
-
-> <PUBCHEM_SHAPE_VOLUME>
-155.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL482767.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL482767.sdf
deleted file mode 100644
index 44866771570bb2e8ac0aeb3b4b81ce2e796708e2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL482767.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-24995524
-  -OEChem-10062122023D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -8.1997    2.6767    1.2787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.5613   -1.6556    1.5637 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4161    2.1487    1.1205 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1786   -1.4628   -1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8842   -0.9801    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7585   -0.4797   -0.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4313   -2.5275   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8034   -1.0209    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4966    1.7885   -1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9115   -0.0305    0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8881   -3.1447    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0142   -2.3936    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5140   -2.7299    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7521   -0.0451   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5915    1.3200    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4759    2.2098   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8247   -3.0839   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6757   -1.7572    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1686    3.5666   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0751    3.6743    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5614    0.4533   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1969    0.3518    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9965   -0.8916   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9735    1.2246    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6877   -0.1454   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2408    1.6004    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9550    0.2303   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7315    1.1033   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0086   -4.2206    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9762   -3.0004    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9764   -2.7407    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9892   -2.6324   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1599   -0.6130    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1944   -3.7502   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7228    4.4233   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6318    4.5794    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7765   -0.4942    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3632    0.0787   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6223    0.3719    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5898    1.6114    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1499   -0.8237   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3384   -0.1561   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7173    1.3873   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 18  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 23  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 18  2  0  0  0  0
-  8 18  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 34  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24995524
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-106
-14
-78
-111
-77
-16
-8
-26
-70
-47
-67
-80
-96
-3
-51
-41
-76
-98
-60
-61
-5
-99
-90
-20
-91
-66
-109
-24
-19
-81
-85
-50
-38
-53
-25
-79
-40
-68
-69
-64
-9
-54
-110
-33
-37
-105
-44
-58
-108
-97
-30
-107
-102
-32
-49
-7
-95
-84
-65
-75
-31
-45
-55
-27
-42
-22
-88
-100
-92
-93
-48
-34
-94
-17
-82
-39
-35
-86
-52
-101
-62
-59
-46
-10
-83
-11
-6
-73
-89
-56
-104
-57
-23
-12
-103
-43
-4
-29
-36
-15
-18
-63
-28
-71
-87
-13
-72
-21
-2
-74
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.55
-11 0.18
-12 0.37
-13 -0.14
-14 0.41
-15 0.04
-16 0.26
-17 0.08
-18 0.44
-19 -0.15
-2 -0.08
-20 -0.11
-21 0.47
-22 0.12
-23 0.69
-24 -0.15
-25 -0.15
-26 0.18
-27 -0.15
-28 -0.15
-3 -0.08
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.37
-38 0.15
-39 0.37
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.87
-6 -0.62
-7 -0.57
-8 -0.49
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 10 donor
-1 4 acceptor
-1 5 donor
-1 8 donor
-3 5 6 14 cation
-3 6 9 21 cation
-5 2 7 13 17 18 rings
-5 3 15 16 19 20 rings
-6 22 24 25 26 27 28 rings
-6 6 9 14 15 16 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017D66C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.7136
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.987
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10638233 991 18341045238562848353
-10673678 19 18341897398149305899
-10675989 125 18411134771148945728
-10906281 52 18201724995142801723
-11408170 253 17915463784203272057
-11456790 92 17750224812734735746
-11505856 67 17247826339018773766
-1200032 147 18040717000521814640
-12124843 1 18057899124490428956
-12522641 24 17096637717203995746
-12925494 130 18335139851044955547
-13782708 43 11239699921588686157
-13878862 14 18188751895531400262
-13944108 23 18410860919781045084
-14117953 113 18272376344047454118
-14142895 15 18410290329513178255
-14251764 75 18335983185422730480
-14347332 77 9367348145938703251
-14598715 104 16878213162011168125
-14931854 50 18200888352555987120
-15183329 4 17989489619517160761
-15198563 99 17407397409180505294
-15276724 80 18336825270002147789
-15510800 12 11671786013334840124
-15530120 55 17272843466702610716
-18335252 114 18411698747594048230
-19053607 189 17981314901189766960
-19301679 30 8935010290697293063
-2026 5 11455895732953939685
-20691028 202 18411417336661746349
-20715895 44 18339919420376377296
-21033648 29 17313392252991430434
-21049683 118 17531235193257465162
-21585482 310 11815897902601622669
-21585483 110 18409167726970314705
-21792964 463 17700996357434191641
-22122407 14 18410301276403562899
-23522609 53 17988371356547129841
-23569914 152 18056510334542250188
-255183 451 17770224847714351942
-3472631 163 18343021103206593334
-3711267 37 17988929921212874401
-394071 54 18260269624922444565
-397830 11 17967545571119605979
-3986486 107 18271541857513130236
-406291 66 10087650281978555764
-4169191 19 18335983091434590637
-4258327 124 18343581838038051279
-44555599 121 18270963428239234217
-5047190 47 18341888628169511545
-5312510 48 18410011044104540688
-58902169 19 18059566958395185966
-5911458 16 18272938185429859865
-5951187 136 18343591746026209966
-6898599 12 18270677709418629863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.04
-24.18
-4.42
-1.36
-34.9
-0.68
-0.08
-22.3
-5.06
--6.27
--1.11
-0.64
-0.03
--2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1158.31
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL482967.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL482967.sdf
deleted file mode 100644
index ef6393075c304bd5d20dccfc5f4a34db3532f2d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL482967.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-6420138
-  -OEChem-10062122023D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    5.0812    1.2590   -0.6755 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7241    1.8465    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3537    0.3562   -0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3730   -2.6965   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0205   -1.0260   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6235   -3.3591   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4965    2.9941    0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4664    3.8878   -0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3412    1.6693    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6575   -0.3155   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4768    2.5290   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7233    0.6502   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1786   -0.4021   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9898    0.0884   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1480   -1.6803    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8114   -1.9311   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8182   -0.6685   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9763   -2.4370    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7364   -2.3439   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3353   -0.7246    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6302    0.6834    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9202    1.7485    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3390   -1.6716    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9199   -2.9861    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6180    1.6727    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6387    2.8572   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3943    2.1986    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4724    1.5185    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9167   -0.6426    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6378   -1.1929   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5443    3.4615    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3106    2.7926   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5649    0.9025   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7136    0.1918   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9775    1.0613   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0329   -2.1019    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0505   -0.2574   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9828   -3.4181    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2255   -3.6936    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3968   -1.4460    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6361   -3.8007    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4335    2.5871    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8038    1.5673    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5830    0.8364    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2423    4.8474   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3406    3.7385   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 19  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 26  1  0  0  0  0
-  8 45  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 36  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6420138
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-32
-65
-39
-74
-11
-3
-46
-48
-43
-56
-55
-37
-2
-67
-72
-66
-53
-58
-62
-4
-70
-68
-79
-45
-22
-16
-77
-29
-6
-47
-10
-40
-36
-26
-15
-78
-9
-84
-34
-49
-82
-80
-5
-31
-64
-44
-85
-27
-83
-59
-57
-25
-61
-52
-42
-17
-12
-63
-33
-38
-73
-14
-28
-60
-21
-69
-24
-19
-54
-76
-18
-20
-81
-50
-23
-51
-7
-71
-75
-35
-8
-41
-30
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.08
-10 0.37
-11 0.28
-12 0.28
-13 0.1
-14 -0.15
-15 -0.15
-16 0.1
-17 -0.15
-18 -0.15
-19 0.72
-2 -0.56
-20 0.36
-21 -0.01
-22 0.05
-23 -0.15
-24 0.16
-25 0.18
-26 0.46
-3 -0.84
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.4
-4 -0.6
-40 0.15
-41 0.15
-45 0.4
-46 0.4
-5 -0.62
-6 -0.62
-7 -0.57
-8 -0.88
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 acceptor
-1 8 donor
-3 7 8 26 cation
-4 4 5 6 19 cation
-5 1 7 21 22 26 rings
-6 13 14 15 16 17 18 rings
-6 2 3 9 10 11 12 rings
-6 5 6 19 20 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0061F6AA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.0392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410012173418143679
-10411042 1 17834394523896596966
-10483366 6 18339093618740984372
-10595046 47 18342170094814003575
-10816530 90 18335707135812238630
-11273773 38 18263367052331841212
-12788726 201 17560810883238888521
-12925494 130 18409448124369066225
-13533116 47 18342735204814000173
-13878862 14 18263624217724253597
-13944108 23 18339085878598682132
-14251764 38 18270404867594845409
-14251764 75 18340497754138346273
-14429114 114 18412260623605633665
-14429380 56 18337095775827167341
-14528608 73 18341610404529704855
-14790565 3 18339081472114482885
-14848178 96 18410569600000404433
-14931854 50 18059867185410184784
-15142526 21 18260266356505560795
-15183329 4 18342459218695127073
-15198563 99 17838077914119961822
-15320467 1 18410575127830192501
-15322687 12 18341610434246219016
-16067689 302 18341333375540653191
-17844677 252 18341336587611577443
-18608769 82 18194687196969288035
-19053607 189 18339349881200325912
-21033648 144 18333722529518395943
-21133410 127 18040713688681219396
-21315763 129 18268708308289091727
-21315764 268 18262234392404099517
-22122407 14 18269285586232288025
-23559900 14 18339921502724209931
-23845131 108 18260546770404134386
-245318 6 18042421281445849069
-335352 9 18411419471645965502
-3411729 13 18408882949543236714
-34797466 226 18060144202759079159
-350125 39 18336547110270177876
-397830 11 18187941590433209235
-4058900 60 18261119620836596642
-4073 2 18187088390178314859
-44555599 121 18129102209226062113
-5104073 3 18113899376984317379
-53794403 172 18409171008515116172
-5718773 13 9943542790283841964
-57724786 102 18407755941403021628
-58902169 19 17915725506281619967
-7288768 16 17968935430255912466
-7808743 9 18193273229120654216
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.16
-15.61
-4.38
-0.8
-17.19
-0.57
--0.05
-12.11
-1.76
--5.69
--0.15
--0.06
-0.19
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1078.483
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL483158.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL483158.sdf
deleted file mode 100644
index ded8a240709fe06def0571fe43e5ef8d5e72e772..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL483158.sdf
+++ /dev/null
@@ -1,393 +0,0 @@
-24771867
-  -OEChem-10062122023D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    3.0786    3.4058    3.3951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    6.2141   -0.9266    0.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4139    1.1185   -1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1886   -0.3521   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6220    3.4185    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4011    2.3198   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4701   -1.9569    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7813   -1.2142    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8642   -3.5232   -0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7423   -2.1383   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1718   -0.1914    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5319    0.1282    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5122   -1.3747    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4154   -0.6672    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1656   -2.5973    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6017   -2.7552    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3014    0.0726   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4304    0.6613    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1145    1.2352    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4219   -3.6375    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0114    1.7693    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3551    2.0517    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3955   -2.3013   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7611    0.9328   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6829   -0.1024   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6024    1.6180   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6145   -1.0343   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5242    0.5828   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9840    1.4431   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9866   -1.2327   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1070    0.2585   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8511   -0.1384   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3435    1.1544   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9715    1.3529   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9513    2.0159   -2.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2289    2.3105   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6178   -1.7061   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7483   -2.5164    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9017   -3.8049    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6202    0.4596    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1681    1.4639    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8525   -4.6235   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4010    2.3938    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1842   -3.0196   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2563    2.3021   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5998    0.4464   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6403    1.9761   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3208   -2.2604   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0538    0.4570   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5488    2.3463   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8587    2.0414   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1956    1.6565   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3037    3.0379   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4025   -2.2844   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2151   -2.1762    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7071   -1.6886    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2254    4.1919    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 32  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 36  1  0  0  0  0
-  5 57  1  0  0  0  0
-  6 36  2  0  0  0  0
-  7 14  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 20  1  0  0  0  0
-  9 23  2  0  0  0  0
- 10 23  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 44  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 24  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 40  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 41  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 43  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 49  1  0  0  0  0
- 32 33  2  0  0  0  0
- 33 34  1  0  0  0  0
- 33 36  1  0  0  0  0
- 34 50  1  0  0  0  0
- 35 51  1  0  0  0  0
- 35 52  1  0  0  0  0
- 35 53  1  0  0  0  0
- 37 54  1  0  0  0  0
- 37 55  1  0  0  0  0
- 37 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24771867
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-15
-70
-38
-33
-47
-82
-44
-75
-63
-39
-27
-78
-71
-77
-22
-74
-64
-80
-6
-55
-26
-28
-67
-79
-43
-2
-12
-30
-40
-61
-8
-48
-49
-35
-50
-53
-20
-57
-56
-37
-45
-1
-81
-69
-59
-51
-52
-41
-9
-73
-60
-19
-62
-4
-29
-68
-36
-58
-76
-3
-72
-14
-23
-54
-7
-24
-65
-16
-13
-34
-10
-66
-42
-17
-46
-21
-25
-11
-18
-31
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.6
-12 0.09
-13 0.31
-14 0.28
-15 -0.14
-16 0.39
-17 0.09
-18 -0.15
-19 -0.15
-2 -0.19
-20 0.16
-21 -0.15
-22 0.18
-23 0.72
-24 0.08
-25 0.19
-26 -0.15
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.36
-30 -0.15
-31 -0.15
-32 0.08
-33 0.09
-34 -0.15
-35 0.28
-36 0.63
-37 0.28
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.65
-50 0.15
-57 0.5
-6 -0.57
-7 -0.7
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 10 donor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-3 5 6 36 anion
-4 8 9 10 23 cation
-6 11 12 18 19 21 22 rings
-6 17 24 25 26 28 29 rings
-6 27 30 31 32 33 34 rings
-6 8 9 13 15 20 23 rings
-7 7 11 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0179FD1B00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-156.953
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.136
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190206 1 18130521759724493712
-10670039 82 18407758136474500229
-10673678 19 18408610240310453934
-11115154 58 15913055291812015995
-11479125 193 17390534108654930412
-11578080 2 18124029294424446924
-11720765 8 17489587849186993952
-11828532 37 18058452187186372415
-1200032 147 17240773925666987804
-13383665 225 17834674181684279919
-13540713 4 17698723932771312626
-13617811 41 18262509412366964605
-13944108 23 18053943948799123697
-14347329 18 18260548952220321931
-14394314 77 18260838072867528877
-14537116 161 17846217726974080597
-14840074 17 17385725815905072525
-14931854 50 18202291268820122326
-15001296 14 17823418377887490669
-15082195 135 18188755220173691135
-15183329 4 17489597761465272859
-15297060 5 18409460184452590901
-15336146 87 18339626903144717637
-15721738 15 18131084718663508278
-16992727 255 18341054021465351360
-18608769 82 18338799035108088715
-19304671 126 17418083318035531401
-19309040 13 16011595856530145462
-19438510 23 17096655499101875228
-19611394 137 17387432318545406355
-20715895 44 18334862706123428766
-21223535 225 16988011492298207721
-22393880 68 18059281141628161411
-23536364 44 17775292633764799993
-25223398 141 18262807383611608219
-3633792 109 18336275570539383446
-376196 1 16982625225256755064
-38570 142 17313393361145356758
-4058900 60 18262523594006468003
-46194498 28 17202482371497111796
-508180 173 18341904008446554480
-5252454 2 18337094718611389623
-57035037 87 18338516469726766292
-5776283 40 18191877935959746292
-6523845 18 18199766863559381075
-9658208 31 18268142235388557523
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-712.64
-17.68
-3.82
-2.66
-25.69
-0.72
-0.55
--7.06
--9.21
-1.69
-1.51
--5.38
--3.07
-0.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1577.264
-
-> <PUBCHEM_SHAPE_VOLUME>
-381.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL483525.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL483525.sdf
deleted file mode 100644
index b3c2c1d8d35de1da16b0939ac05940c8e394fef6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL483525.sdf
+++ /dev/null
@@ -1,249 +0,0 @@
-24899915
-  -OEChem-10062122023D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-    4.1547   -1.2653   -0.4228 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4875    1.8310   -0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3026   -0.6646    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3475    3.5701    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4534   -1.9006   -0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1863    3.6849   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2944   -2.2005    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2895   -2.1280   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8375   -0.1538   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5570   -0.3937    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2257    0.2130    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0862    1.6050    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6516    0.4361   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8247   -1.7674    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9421   -0.5308    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1697    2.2238    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2595    2.4702   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9565   -0.0461   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1925    0.0852    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1262   -2.2696    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3061    1.4619    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1911   -1.4095   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8310   -2.8511    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9963   -1.5924    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7776    0.6373   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3293   -3.3345    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2780    1.9409    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1076   -2.9368   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3722   -2.7308    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3003   -3.8432    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5066    4.0188   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4303   -2.8661   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9097   -2.6531   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  2  0  0  0  0
-  1  9  2  0  0  0  0
-  2 13  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 17  2  0  0  0  0
-  7 33  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 20  2  0  0  0  0
- 14 23  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 21  2  0  0  0  0
- 18 22  2  0  0  0  0
- 18 25  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 29  1  0  0  0  0
- 23 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24899915
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 1.67
-12 0.09
-13 0.08
-14 -0.14
-15 -0.15
-16 0.08
-17 0.63
-18 -0.15
-19 0.08
-2 -0.23
-20 -0.15
-21 -0.15
-22 0.08
-23 0.14
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-3 -0.27
-31 0.45
-32 0.45
-33 0.5
-4 -0.53
-5 -0.53
-6 -0.57
-7 -0.68
-8 -0.65
-9 -0.65
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-4 1 7 8 9 anion
-6 10 13 14 18 20 22 rings
-6 11 12 15 16 19 21 rings
-6 2 10 11 12 13 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-67
-
-> <PUBCHEM_CONFORMER_ID>
-017BF14B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.3327
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.852
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18051663609708362498
-10411042 1 18410290319921131491
-10693767 8 18056176181206500423
-10967382 1 18120367920191938305
-1100329 8 18340489946204599177
-11578080 2 17097459125937215868
-11680986 33 18119531191874745483
-116883 192 18412262839311970124
-12403259 226 18412256251048623881
-12403259 327 15625941014225091827
-12553582 1 18408315584073596899
-12788726 201 18335707104977639514
-13140716 1 18411417302639962793
-13533116 47 17986393506690244195
-13583140 156 14835837322829623595
-138480 1 15024147019943528480
-14022347 108 18114453560982885731
-14251757 5 18334869320014400830
-14790565 3 17691979158626140208
-14866123 147 18196374723947534521
-15042514 8 18194116313978791970
-15196674 1 18410006680686806193
-15352361 1 18411981356041055318
-15442244 35 18339078297922934129
-15536298 74 18268143339279015785
-16752209 62 18263070033524613937
-16945 1 18336535015600379593
-17357779 13 18340756087814870317
-17492 89 18051972820972537447
-17804303 29 18410855464676323721
-19591789 44 18337953381030845794
-20403669 9 18413672409014054278
-20645477 70 18193831772327002847
-20871999 31 18337397050038492638
-20905425 154 18196933266742933095
-21267235 1 18337394941447323387
-21279426 13 18335406990449194557
-221490 88 18119533377633472891
-22182313 1 18264466529567729813
-2334 1 18264200499472458385
-23402539 116 18340481175537911039
-23419403 2 17559653127738595704
-23557571 272 18270681957757651546
-23559900 14 18341043128969222920
-2748010 2 18336532928404444673
-3004659 81 18186802453300483762
-3178227 256 18193575367655362889
-335352 9 18410571756833733565
-3421961 26 18341611589544877144
-350125 39 18409171004747714809
-5104073 3 18343017787475523320
-59755656 215 18192993940451615492
-7364860 26 18196371648360943440
-9709674 26 18120934164253803147
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-430.22
-8.78
-3.81
-0.79
-2.51
-2.3
--0.05
--7.27
--1.61
-0.04
--0.12
-0.49
--0.18
-0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-944.345
-
-> <PUBCHEM_SHAPE_VOLUME>
-233.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL483526.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL483526.sdf
deleted file mode 100644
index 1f8206d5cd472b939c90617c795511e02dbd1353..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL483526.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-5360741
-  -OEChem-10062122023D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -1.2379    2.1006    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4427   -2.2706   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9746    2.4337   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2784   -0.4282   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6058    3.4165   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0837   -0.3375    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3797   -0.2192    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9686    1.0576    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7885   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8512    0.8296    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2449   -1.3296    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3642    1.2136    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1379    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1894   -1.5817   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2486    0.8207   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6344   -1.1744    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9187   -0.3960   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1937    0.0967    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2000   -2.9267    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8501   -2.0385   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9505   -2.3602    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7985    1.7578   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7380   -2.5213   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2644    0.2705   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6329   -3.1149   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6331   -3.1137    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9719   -3.7080    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9404    2.3224   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6155    0.4842    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1742   -1.5225    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1736   -1.5219   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3383   -3.0186   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 18  2  0  0  0  0
- 14 17  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 30  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5360741
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.23
-10 0.08
-11 -0.15
-12 0.08
-13 0.63
-14 -0.15
-15 -0.15
-16 0.08
-17 0.08
-18 -0.15
-19 0.14
-2 -0.36
-20 0.28
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-28 0.45
-29 0.45
-3 -0.53
-4 -0.53
-5 -0.57
-8 0.09
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 acceptor
-6 1 6 7 8 10 13 rings
-6 6 9 10 14 15 17 rings
-6 7 8 11 12 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-67
-
-> <PUBCHEM_CONFORMER_ID>
-0051CC6500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.3358
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.568
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17907833143662937378
-10411042 1 18338517439212559718
-10616163 171 18050852413848201375
-10693767 8 18128511861507636927
-10967382 1 18338797917629841415
-1100329 8 18125444107305439337
-11471102 20 18338513148830082685
-11680986 33 18336550537596194179
-116883 192 18269560446700802150
-12403259 226 18408317813710041661
-12507560 14 18343584031932629863
-12553582 1 18337662019398498970
-13140716 1 18268995280391756121
-138480 1 18410856594416830976
-13862211 1 18410851023823259527
-14115302 16 17895486881010383790
-14178342 30 17909531089234635826
-14790565 3 17403466169848283976
-14866123 147 17764311639244336067
-15042514 8 17833265325443788962
-15196674 1 18410573994237244903
-15442244 35 18412266120756798073
-15536298 74 18341894116714637714
-16945 1 18194402414440146789
-17492 89 18267302230206892415
-17804303 29 18340208488227727230
-18186145 218 17676480661964048131
-19591789 44 18409729517620026731
-20028762 73 18202279230476172463
-20510252 161 18055067658335383930
-20645477 70 18409443717532218775
-20739085 24 18192458332154460201
-21029758 11 18411696552195340099
-21267235 1 18410582764239145227
-21501502 16 18412547642898891199
-221490 88 18335427927476259106
-22182313 1 18263060189470666668
-2297311 6 18269846311472160782
-2334 1 18410856581114632550
-23366157 5 18113616837498937548
-23402539 116 18271235011405101991
-23463225 33 18411419513893453022
-23557571 272 17985271777481664566
-23559900 14 18412820292197934562
-2748010 2 18337946805594164581
-3091708 16 9139455669046611160
-335352 9 18338798893051752125
-34934 24 18268424809823452996
-350125 39 18338239258554912377
-5104073 3 18411703214132930155
-7364860 26 18340205305593676800
-7832392 63 18268428116916888758
-8809292 202 18334861593130832498
-9709674 26 18264772240960619195
-9981440 41 17473255951927565016
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-382.24
-7.61
-3.27
-0.59
-0.83
-1
-0
--3.72
-0
--1.61
-0
-0
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-853.51
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL483531.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL483531.sdf
deleted file mode 100644
index b493e3cbf1189e33e979a5a1f33b92e897dea05a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL483531.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-6918469
-  -OEChem-10062122023D
-
- 35 36  0     0  0  0  0  0  0999 V2000
-    3.4377   -2.4495   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1736    2.3057   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7485   -0.5888   -2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0464   -0.6985    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0021    2.7060   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0528    2.8298    1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9129   -0.3536    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5302   -0.2334   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5638   -0.4076    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1529    1.0142   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2979   -1.3974   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6495   -0.4151   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9530   -0.5232    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5432    1.0977   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6882   -1.3139   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0388   -0.5305   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8069   -0.3454    2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6905   -0.5846    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3108   -0.0663   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3676    2.2453   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8535   -2.2909   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8244   -2.3766   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1450   -0.3726   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4720   -0.5665    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2561    0.5960    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4763   -0.4036    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1094   -1.1854    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3865    0.0636   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5290    3.0307   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1328   -0.5374   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3926   -0.7275   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2903   -3.2948   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2514   -1.7861    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1527   -1.7953   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5245    3.5314   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 23  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 19 28  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6918469
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-1
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.36
-10 0.09
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.08
-15 0.08
-16 0.08
-17 0.14
-18 0.08
-19 -0.15
-2 -0.53
-20 0.63
-21 0.28
-22 0.15
-23 0.15
-24 0.15
-28 0.15
-29 0.45
-3 -0.53
-30 0.45
-31 0.45
-35 0.5
-4 -0.53
-5 -0.65
-6 -0.57
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-3 5 6 20 anion
-6 7 9 12 13 16 18 rings
-6 8 10 11 14 15 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-161
-
-> <PUBCHEM_CONFORMER_ID>
-0069914500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.8379
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.736
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10989021 7 18341899558712547362
-11578080 2 17487306340493977745
-11582403 64 16602596618917879669
-12236239 1 17703514358534989019
-12363563 72 18263087634849654050
-12553582 1 18340776936056292374
-13009979 54 17632302280296366026
-13134695 92 18342174505149544677
-13140716 1 18269278958734110432
-13911987 19 17902249019835668404
-16945 1 18199742716446049577
-17357779 13 18335136445531314254
-1813 80 18129398007454195558
-18186145 218 17530961363158399191
-19049666 15 17821721728476873185
-200 152 18340205198267188042
-20626108 58 17845351371556242399
-20645477 70 18335138713153110154
-21041028 32 18341338799203321377
-22112679 90 17632308860143624104
-23114952 82 17677344933869418812
-23175994 123 18114189617988771871
-232386 152 16486970743537744607
-23402539 116 18338517409290284978
-23419403 2 17325706731793768128
-23526113 38 17895197752470094921
-23559900 14 17095521782280544690
-2748010 2 18195805164313660068
-474 4 17842271759593029960
-57527295 17 17896581913404066303
-6992083 37 17917436397555233087
-70251023 43 18338799996732194634
-77492 1 17703798045446139931
-81228 2 18115307757143580680
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.95
-7.53
-2.52
-1.53
-0.4
-1.67
--0.42
--4.89
-1.47
--2.88
-0.19
-1.72
--0.11
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-868.031
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL483532.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL483532.sdf
deleted file mode 100644
index f703cedc859fd779a306121ec273b567d3bf3a95..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL483532.sdf
+++ /dev/null
@@ -1,239 +0,0 @@
-24900160
-  -OEChem-10062122023D
-
- 32 33  0     0  0  0  0  0  0999 V2000
-    3.6733   -1.6891    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6276    0.2834    2.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8719    0.1364   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2800    3.0544    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3281   -2.7801   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0718   -2.4347    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7343    0.3709   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7095    0.4539    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3589    0.2977   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4970   -0.6937    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4999    0.3656    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3084    1.7136    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7493    0.2195   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8835   -0.5817    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8903    0.2873    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5713    0.3009   -2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5150    0.2143   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6949    1.8256    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4825    0.6779    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8896   -2.0222    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0168    0.4226    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6989    2.6123   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2405    0.1621   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0141    1.2214   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0977   -0.5643   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2219    0.2480   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5625    0.7743    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6036   -1.4126    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0280    0.3398    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1258    0.0931   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5881    3.7340    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9156   -3.6702   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24900160
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.53
-10 0.09
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.08
-15 0.08
-16 0.14
-17 0.08
-18 0.08
-19 -0.15
-2 -0.53
-20 0.63
-21 0.15
-22 0.15
-23 0.15
-27 0.15
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-31 0.45
-32 0.5
-4 -0.53
-5 -0.65
-6 -0.57
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-3 5 6 20 anion
-6 7 9 11 13 15 17 rings
-6 8 10 12 14 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-333
-
-> <PUBCHEM_CONFORMER_ID>
-017BF24000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-66.134
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.733
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17749952154840449795
-10863032 1 18269554004023115055
-12236239 1 17775563147779177329
-12390115 104 17689165925689260232
-13140716 1 18120925360182549008
-13538477 17 17346301744027477613
-13583140 156 18122369907934339457
-14142880 1 17542491082758914628
-14787075 74 17625539365089400983
-14817 1 17261345967878158222
-15219456 202 17967810552640891593
-15309172 13 18335419118535069760
-15342168 16 18190741036293401700
-15375358 24 17603579717143611045
-16752209 62 16343406346568643221
-16945 1 18343025445465482246
-1813 80 17914907443987286046
-18175812 5 17748826332221763669
-18186145 218 18342740740905648940
-18219364 16 18261101985236635732
-19049666 15 17679291971525498429
-19422 9 17846777416503875455
-200 152 18343011173753407137
-204376 136 18265052612024921416
-20600515 1 14397917075962100757
-20645477 70 18337101294089833463
-21061003 4 18190744137364634418
-21639500 275 18411408540452699088
-21756936 100 17842856678678872368
-22112679 90 17346588669038404057
-2255824 54 18342457041314947654
-23402539 116 16588012512055848751
-23493267 7 17060350647053721623
-23557571 272 16660923266860671591
-23598291 2 17845946146932360240
-238 59 17974248154603673583
-2748010 2 18265060317660266186
-298252 57 16845019025304807588
-3286 77 18260827055763684550
-350125 39 17471578101879615000
-4340502 62 18410856607686452115
-458136 41 18336000734653612886
-474 4 18271523195126055648
-495365 180 18190717822327177013
-633830 44 18059031552003547813
-77492 1 17775562052599446621
-81228 2 17396690356231575714
-8272917 22 18341615876212427781
-9981440 41 16336354323632815728
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.37
-6.67
-2.28
-1.54
-3.05
-0.6
--0.52
--1.58
-1.32
--3.01
-0.11
-1.54
--0.06
-0.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-829.756
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL484390.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL484390.sdf
deleted file mode 100644
index 96e491b8a0f9ed3d77297f1a34117e46ce5cba05..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL484390.sdf
+++ /dev/null
@@ -1,421 +0,0 @@
-44588915
-  -OEChem-10062122023D
-
- 65 68  0     0  0  0  0  0  0999 V2000
-   -4.4907    1.4116    0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4769    2.3676   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5907   -0.8347    0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8879   -1.5668    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2053    0.4735   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5687    0.0906    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9562    1.8493    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5779    0.6323    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7414    1.0350   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1701    1.6837    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1986    1.3381   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6275    1.9826    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7900    2.3848   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1230    0.4418    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1713   -1.1009    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4258   -1.9339   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4815   -1.6339    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2555   -0.0688    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8837   -0.3483    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7369   -2.3813    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7809   -2.6606    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3754   -2.6772    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2499   -0.2885    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4232   -3.2446   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3310   -4.4269   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9411   -5.0373   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1125    1.3586   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5942    1.4652   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1961    2.6942    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3825    0.3357   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5865    2.7936    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7729    0.4352   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3750    1.6640   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7993    1.7663    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1375   -0.2870    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1369    1.9293   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3643    0.2646   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6056    2.6235    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0996    1.3434    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2703    1.6916   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7870    0.4146   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2401    1.0960    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0012    2.7848    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8525    2.5265   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2952    3.3489   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2409   -1.5947   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8337   -2.6230   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8482   -2.4671    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5471    0.9213   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4439   -3.1806    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5382   -2.2922    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2165   -3.4317    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0463   -3.6727    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6367   -3.5734   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0024   -2.4800   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1341   -4.0982    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7588   -5.1963    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2249   -0.6366    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5873   -5.8799   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5463   -4.3018   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1631   -5.4054   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6001    3.5851    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9590   -0.6325   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0412    3.7582    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3746   -0.4523   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 23  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 58  1  0  0  0  0
-  7 34  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 16 48  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 49  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 50  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 51  1  0  0  0  0
- 21 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 54  1  0  0  0  0
- 24 55  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 26 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 28  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 62  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 63  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 64  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 65  1  0  0  0  0
- 33 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44588915
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-71
-98
-103
-64
-88
-69
-105
-58
-93
-59
-77
-46
-102
-38
-74
-7
-53
-104
-85
-97
-81
-47
-42
-109
-23
-21
-63
-111
-91
-112
-94
-83
-62
-33
-27
-36
-84
-11
-26
-31
-110
-54
-95
-30
-2
-35
-92
-96
-113
-24
-65
-55
-115
-73
-16
-99
-114
-28
-9
-67
-48
-8
-34
-90
-66
-14
-75
-57
-15
-78
-51
-79
-39
-40
-52
-45
-22
-32
-10
-82
-61
-18
-37
-6
-87
-56
-80
-5
-70
-49
-86
-50
-72
-107
-76
-20
-19
-108
-41
-101
-13
-17
-43
-25
-44
-89
-100
-12
-29
-60
-4
-68
-106
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-14 0.57
-15 0.12
-16 0.3
-17 -0.15
-18 -0.15
-19 0.23
-2 -0.57
-20 -0.15
-21 0.26
-22 -0.15
-23 0.25
-27 0.54
-28 0.09
-29 -0.15
-3 -0.48
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.07
-34 0.48
-4 0.05
-49 0.15
-5 -0.57
-50 0.15
-53 0.15
-58 0.37
-6 -0.49
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-7 -0.56
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 26 hydrophobe
-1 6 donor
-1 7 acceptor
-5 4 5 17 19 23 rings
-6 15 17 18 19 20 22 rings
-6 28 29 30 31 32 33 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A85F7300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.8422
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.779
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17676204659482489601
-10050765 1 18195248810618219681
-10076449 9 8142089771123870724
-10411042 1 17834397813978747666
-10816530 90 18335138640402631290
-10835480 77 18410293605681889103
-11135926 11 18410569604448411373
-11297010 23 18343018887345970542
-11297750 10 17753325366800611222
-12013929 2 18059580231379290808
-12522641 33 18342177765841787758
-12539765 74 18341623663357453340
-12838862 33 18337096934640739768
-13248334 5 18192711133534617539
-14068700 675 8358263644006451414
-14394314 77 18411986824379247713
-14937079 2 18266181630479467346
-15276724 80 18339640019700604717
-15289351 153 18341892966270330576
-15347591 1 18410292493882173099
-15350500 55 17531236224724673373
-15439362 3 18410576158521727035
-15444296 9 17894907421650888332
-1577012 14 18261103093401547507
-16087824 20 18334294258190518540
-19302320 297 17967255325012970828
-19315958 150 18409452449706821885
-20105231 36 12035717705636834360
-20554085 129 18131339844068332770
-20609170 92 18042396942546950501
-21033648 144 18261106354136397423
-21033648 29 18127681837692194120
-21781055 127 16414646935075055419
-22311459 1 18410576188565535552
-24771293 8 18186518826101481615
-255183 451 17842000979697192974
-3411729 13 18334857212696928298
-4017518 198 18130237073157004334
-4073 2 18334018302610488027
-4169191 19 18410855452144992713
-4516262 110 18411696573702195669
-5385378 56 18334296448902589362
-54039377 194 10015863189513319393
-6371380 46 18270118054374543792
-99344 41 18412263974006580894
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-663.06
-28.56
-4.79
-0.98
-6.96
-6.09
--0.22
--31.75
--3.98
--7.04
--0.76
-1.49
-0.12
-1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1417.258
-
-> <PUBCHEM_SHAPE_VOLUME>
-363.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL484967.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL484967.sdf
deleted file mode 100644
index 44f9c68d0bb99d34d8ba6db8e873b1e7824f54f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL484967.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-42618143
-  -OEChem-10062122023D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -0.1482    1.4663    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5914    4.0672    0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6568   -0.2541   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6409   -2.0375   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2660    2.4575   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1316    3.8504   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6244    2.3015   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3345    4.1981    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7727    2.7090   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8774    0.5666    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6304   -0.8005    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1876    1.0434    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7247   -1.3138    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2640    0.1505    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6924   -1.6969    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0182   -1.2342   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2198   -2.0356   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5336   -1.0866    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1042   -2.1073   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5945    0.5730    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3328   -2.3025    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5238   -2.5299   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8376   -1.5809    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3833   -1.5727   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7269   -2.8308    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5105    2.3307   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0427    4.5948   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7768    3.9135    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7747    1.2619   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6520    2.9242   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3531    3.5619    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2352    5.2322    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7140    2.6648   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8638    2.0006    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3690    4.3003    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3843    2.1093    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5001   -2.7668   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6084   -2.2185   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1657   -0.5342    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9635   -3.1806   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8537    1.6256    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8981   -3.0904   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4562   -1.3957    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2507   -2.2172   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7352   -3.8724   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1078   -2.8479    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5775   -2.4352   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3707   -2.1127   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3 20  2  0  0  0  0
-  3 24  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 47  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 36  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 37  1  0  0  0  0
- 16 19  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-42618143
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-14
-13
-9
-11
-10
-15
-12
-7
-2
-5
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.36
-10 0.08
-12 -0.15
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.9
-20 0.16
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.16
-25 0.41
-3 -0.62
-35 0.36
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.99
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-47 0.36
-48 0.36
-5 0.28
-8 0.27
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 cation
-1 4 donor
-6 10 11 12 14 15 16 rings
-6 13 17 18 21 22 23 rings
-6 2 5 6 7 8 9 rings
-6 3 14 16 19 20 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-028A4D1F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.8408
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.774
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338517423098320362
-10411042 1 18338517555171551419
-10688039 33 18261111910753225663
-1100329 8 18409450267779779989
-11045515 52 18336825415587689927
-11578080 2 17702643549794689088
-12160290 23 18049125965770173996
-12166972 35 17986109837101660091
-12236239 1 17845661476537359387
-12516196 113 18337953518665354738
-12553582 1 18267013037315881942
-12643181 29 17835529216055247166
-12741549 16 17605539149432061077
-12788726 201 18333724719550894050
-13004483 165 18340760524564001258
-13134695 92 18194120952427446647
-13140716 1 18265043627781357658
-13540713 4 18129940067235191274
-13540713 5 18114747011251856050
-13590594 115 18337678606988938297
-13692114 37 17981586201113912177
-138480 1 15816501317330686833
-13911987 19 17322133555332277444
-13965767 371 17769133113854753875
-14028597 1 17676752215465774090
-14363568 33 17904212772892189849
-14713325 29 18339643317586485311
-14866123 147 18120091684680222866
-14931854 50 18118937275829697621
-15042514 8 18338235968403832556
-15420108 30 16972782495628008608
-15775530 1 17770522849313143838
-15927050 60 17833552288872057458
-16087824 20 18338235965291091917
-17138139 8 17765106702669743525
-17357779 13 18336814398764259639
-17980427 23 17773895228069987699
-1813 80 18198360613334903454
-18335252 114 18339067307819334559
-19427546 62 17762059843663080785
-21041028 32 18336270153556819055
-21049683 271 17827931941722410430
-21307412 95 17338454281055333006
-21478907 32 18410009948576585202
-21641784 216 18041576818272104500
-22182313 1 18195502978372125984
-23175994 123 18187928455685024879
-23419403 2 17702928340196138137
-23557571 272 18410859850017554142
-23558518 356 18189061906423773482
-23559900 14 18049717714234436195
-23845131 108 17688879635927350769
-283562 15 18334295362154739178
-3091708 16 9206180614209042088
-350125 39 18411423934253921456
-38695281 34 17545034905714598188
-3886686 26 17614528495178107794
-4144715 1 17899419976923835355
-4409770 3 18337668603588014999
-469060 322 16515975769878239493
-5104073 3 18263915567764467434
-5969126 39 18412819201260540678
-6004065 56 18049715514672947795
-6443956 14 18192992840448883605
-7164475 11 18408892828289732142
-7237137 82 18335714823376573668
-79837 15 17980481165699303392
-81228 2 18259983777553228808
-84936 182 17119452931931600737
-9709674 26 18198060266741171670
-9925002 15 18041860423231132764
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.68
-9.5
-5.24
-0.97
-6.46
-6.28
-0.02
--8.17
--0.49
--6.22
--0.06
--0.68
--0.01
-0.23
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1081.231
-
-> <PUBCHEM_SHAPE_VOLUME>
-266.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL484968.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL484968.sdf
deleted file mode 100644
index 244921478ad2c8869c2c98ebc49b0c8e2c6ba94a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL484968.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-42618144
-  -OEChem-10062122023D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    0.9837    0.9815   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1457    2.6337   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0685    1.2803    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4109    1.8928    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7509    3.2430    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6340    1.3070    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0107    3.1614   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8626    1.2993    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2828    0.4727   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5024   -0.8977   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3624    1.3557   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6747    0.8701   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8022   -1.3913    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9010   -0.5165    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6074   -1.8299   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2158   -0.9803    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7913    1.7084   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8242   -2.6588    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4581   -1.8988   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2468   -0.0532    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8918   -3.5567    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5255   -2.7969   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7423   -3.6257   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6277    2.0405    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9039    3.9865    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9211    3.5935   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4290    0.2809    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8557    1.8987    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8279    2.5420   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2624    4.1652   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7302    0.9549    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7239    0.5887   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9635    2.5881   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1950    2.4252   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9748   -2.4635    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4383   -2.0386    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6875    2.7865   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1775   -2.6165    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3030   -1.2688   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2794   -0.3738    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0618   -4.2009    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1870   -2.8518   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5735   -4.3246   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  1  0  0  0  0
-  1  9  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 17  2  0  0  0  0
-  3 20  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-42618144
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-8
-3
-5
-9
-4
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.36
-11 -0.15
-13 -0.15
-16 -0.15
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.9
-20 0.16
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.62
-33 0.36
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.28
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-7 0.27
-8 0.27
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-6 15 18 19 21 22 23 rings
-6 2 4 5 6 7 8 rings
-6 3 12 14 16 17 20 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-028A4D2000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.3838
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.624
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410292485613056325
-10411042 1 17978228253452626043
-107951 10 18122077652446699772
-1100329 8 17620760487881191249
-11578080 2 17387679523086284991
-11680986 33 18409173190711865323
-11963148 33 18121209051173363403
-12160290 23 17327710290765516218
-12173636 292 17979066416404492436
-12422481 6 17908948108065586090
-12553582 1 17834960772014863403
-12592029 89 18410575119065048272
-12788726 201 17325780175370838298
-12839892 36 18266444593866953507
-13140716 1 18267857470382274633
-133893 2 18198083420308458360
-138480 1 18194119620950732778
-14466204 15 18341041999593856176
-14790565 3 18192999433129588333
-14955137 171 17548733710538911179
-15230672 131 18191594254303405516
-15475509 8 17196031245236223245
-15536298 74 18341331102790478471
-15664445 248 17983870985828570934
-16752209 62 17909821377547339596
-1813 80 17842279159853264223
-18785283 64 18334856112931488610
-19591789 44 18194682798347354338
-20028762 73 17695069194854600207
-20554085 129 17916567869205658000
-20567600 347 18336547238940075802
-20600515 1 17551508838921404104
-20642791 35 18269562632802128572
-20691752 17 17676490497676299035
-20905425 154 18198626528019289716
-21421861 104 18337675204757823929
-21524375 3 18199468955240963567
-22182313 1 17968365750885245573
-22907989 373 17255119467963602406
-23352939 185 17986960635499398330
-23366157 5 18261112941613857303
-23419403 2 17897988158299485406
-23558518 356 17693079074407096484
-23559900 14 18338513019996933395
-23728640 28 17834949051349617986
-25147074 1 18131344199302060415
-283562 15 17837206348647809543
-3091708 16 9257711421504888826
-3298306 158 18340211889931425292
-3411729 13 18411134727502271041
-352729 6 17976261558073311555
-43471831 8 18338510962390996627
-474 4 18409727404358778729
-5104073 3 18339373964141277065
-5265222 85 18122073267449426004
-532947 4 18412270536405197630
-5385378 56 18341619213122715121
-5895379 119 16412682047001805713
-59755656 215 18410575093501200037
-6138700 20 18412268307807781430
-6443956 14 18337674105483455508
-7364860 26 18342457010849496807
-81228 2 17048233732140912792
-81539 233 18410570720997431319
-8272917 22 18411419513951702625
-9709674 26 18409167710550009867
-9841814 1 18265053522647834619
-9981440 41 18264768951094155747
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-457.5
-8.28
-4.74
-0.98
-9.62
-1.25
-0.02
--3.24
-0.2
--6.86
--0.06
--0.76
-0.31
-0.27
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1008.125
-
-> <PUBCHEM_SHAPE_VOLUME>
-244.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL485053.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL485053.sdf
deleted file mode 100644
index 122420519b27c976324ea2e1f8d87bd640abf905..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL485053.sdf
+++ /dev/null
@@ -1,219 +0,0 @@
-10037501
-  -OEChem-10062122023D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-    3.7502    0.4503   -1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6646    0.4814    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3670   -2.0885   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7994    0.1973   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7025    0.9232    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4527    2.5214    0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8003   -0.7649    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8518    0.0327   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3741    0.0504    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6728   -0.4289   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5566   -0.3732   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5904   -1.2077   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3153   -0.7527    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0447   -0.9399   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6300   -0.3370    1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9647    1.2561    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8962    0.7335   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2449    0.2466   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1596   -0.3821   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6900   -2.2724   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7077   -1.0637    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0454   -0.3220    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1689    1.7876   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7337    0.1107   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6690    0.6294    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6477   -0.7463   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5016    0.9376   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8308    3.2980    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4435    2.7277    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10037501
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-5
-3
-1
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.36
-10 0.19
-11 -0.15
-12 -0.18
-13 -0.15
-14 0.62
-15 -0.15
-16 0.56
-17 0.56
-18 0.3
-19 0.15
-2 -0.36
-20 0.15
-21 0.15
-22 0.15
-28 0.4
-29 0.4
-3 -0.57
-4 -0.42
-5 -0.62
-6 -0.85
-7 0.03
-8 0.08
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 6 donor
-5 1 2 8 9 17 rings
-5 4 5 10 14 16 rings
-6 7 8 9 11 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009928FD00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.1982
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.679
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17775279469932584795
-10498660 4 18271806757378062737
-10646746 165 18342735217667292664
-12173636 292 18341889646118010527
-12236239 1 17967810552588040195
-12390115 104 17844821291668084569
-12788726 201 17318747029454235498
-12916748 109 18411425015767710146
-13675066 3 13045942417229804714
-13897977 58 18408605859939177257
-14252887 29 14779543457527640608
-14386348 63 17203328931105117551
-14739800 52 18265599065837602272
-17357779 13 16343703210007039408
-18186145 218 17203611484182157050
-200 152 16805597097117086063
-204376 136 16370731460738835506
-20645477 56 18272373053537586683
-20645477 70 15502640586438104546
-221357 26 16056598725251330881
-22854114 59 16008749117144587622
-23048698 100 17458341918536220563
-23402539 116 18339918307225830734
-23557571 272 17989212533675104085
-23559900 14 18059579044939168934
-3268164 11 18272640260506489429
-3472631 163 18410295779035866949
-4028521 119 17917429791747929761
-4340502 62 16515693204644519577
-474 4 17385731326274324452
-4990 188 17203890755851012374
-5281201 14 17203614782912277696
-542803 24 17967532376357105519
-6049 1 17418371432529884763
-633830 44 17604161358626217854
-77492 1 17967808349275163658
-7808743 9 18340489958772885897
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-337.88
-10.32
-1.5
-1.18
-0.88
-0.34
--0.15
-3.04
-1.29
-1.8
--0.07
--1.33
--0.08
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-750.642
-
-> <PUBCHEM_SHAPE_VOLUME>
-183.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL485285.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL485285.sdf
deleted file mode 100644
index d4eaadda76b30cc1fc3a367bb1e4200e4872422a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL485285.sdf
+++ /dev/null
@@ -1,443 +0,0 @@
-9983303
-  -OEChem-10062122023D
-
- 69 74  0     0  0  0  0  0  0999 V2000
-   -5.0787    0.8343    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5570    0.9380    0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6752   -1.7651   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6174   -1.6712   -1.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3908    0.3912    2.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0807   -0.2363    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2956   -0.0931   -0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8379   -0.5468    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7403   -2.0104    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4724    0.3129   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0896   -2.5204   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.7922   -0.2907   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5135    0.0032    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3358    0.1690    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4517    0.7007    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8975   -0.0548   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1314    1.0382    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7079    0.8099   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5726    0.2737   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3286   -0.8398   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2176    0.6258    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3460    1.1342   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4040    0.2335   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3511    1.6215    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8646   -0.8981    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0138    2.3983   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3570    0.1595   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6867   -0.1652   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9619    0.4482   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8297   -2.2917    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4919   -0.8369   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3052    2.6870   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2931    1.7119   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0450    3.4687   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9925   -0.5679   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6169   -2.9522   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4390   -2.2192   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5308   -0.5286    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3988   -2.6434    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9958   -2.1167   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7924    0.4110   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6506    1.3295    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9735   -3.5405   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8109   -2.5750    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5432   -0.2511   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1856    0.3067   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9644   -1.6824   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5515   -0.4696   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4797    1.4528    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2288    0.1016   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6611   -1.6001    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1903   -1.3155   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2988    1.1807    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4413   -0.0072    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3654   -0.2286   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1644    0.9454   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1041    2.3416    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5335    2.1868    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6171   -0.8242   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7070    0.9216   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7248   -2.8946    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5795    3.6636   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2970    1.9717   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5029    3.7162   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8218    3.1561   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6098    4.3941   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4309    0.9097   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5902   -4.0376   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5429   -2.8030   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 35  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 35  1  0  0  0  0
-  7 67  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 38  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 39  1  0  0  0  0
-  9 40  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 48  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 49  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 51  1  0  0  0  0
- 20 52  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 53  1  0  0  0  0
- 21 54  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 27  1  0  0  0  0
- 23 55  1  0  0  0  0
- 23 56  1  0  0  0  0
- 24 57  1  0  0  0  0
- 24 58  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 32  1  0  0  0  0
- 26 34  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 59  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 60  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 35  1  0  0  0  0
- 30 36  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 37  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9983303
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-48
-40
-10
-26
-58
-7
-61
-85
-29
-87
-54
-90
-46
-95
-15
-9
-49
-78
-17
-52
-80
-43
-89
-37
-88
-8
-55
-24
-75
-74
-50
-45
-19
-59
-23
-83
-27
-31
-92
-73
-81
-91
-28
-36
-22
-71
-86
-14
-63
-76
-77
-82
-57
-56
-44
-11
-6
-60
-5
-42
-39
-64
-62
-79
-68
-12
-16
-35
-33
-93
-65
-67
-84
-51
-1
-72
-38
-41
-94
-47
-34
-66
-25
-53
-20
-32
-21
-30
-3
-69
-70
-18
-13
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.02
-11 0.27
-12 0.27
-13 0.11
-15 0.14
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.56
-20 0.37
-21 0.37
-23 0.28
-24 0.28
-25 0.1
-26 -0.14
-27 -0.15
-28 -0.15
-29 0.09
-3 -0.57
-30 -0.15
-31 0.12
-32 -0.15
-33 -0.15
-34 0.14
-35 0.54
-36 -0.15
-37 -0.15
-4 -0.9
-47 0.36
-48 0.15
-49 0.15
-5 -0.41
-50 0.15
-59 0.15
-6 -0.84
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-67 0.37
-68 0.15
-69 0.15
-7 -0.55
-8 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 7 donor
-5 1 5 13 14 15 rings
-6 14 15 16 17 18 19 rings
-6 2 6 20 21 23 24 rings
-6 22 26 27 29 32 33 rings
-6 25 28 30 31 36 37 rings
-6 4 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0098554700000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.8564
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.073
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16343985793095653291
-10162869 55 18335421292210410950
-10391435 84 17967820465631334650
-106641 1 18202282511302547958
-10674148 151 12035448354544963671
-11050421 43 18341331205527972215
-11135609 99 18130223869925953783
-11211813 128 18410578358230343342
-11297010 23 9007059046272781504
-11410812 94 16009019558819762479
-11621639 183 15266521534553412395
-11828042 206 16660359294784461389
-11828042 58 12247682690746327956
-12013929 94 18131351933979536867
-12098696 120 11455890243631735282
-12120059 9 17385997343774942170
-12202916 173 18113903753851670243
-12539747 91 17385441029260968557
-12559415 135 15357696357730573775
-12643181 29 16660651773831114211
-12838862 33 17530961388770292259
-13383668 251 18339632460025432880
-13740195 50 17847060012667861186
-13811026 1 17894914026962461773
-14664723 55 12103842384587696114
-14849402 71 17846495963688369344
-14918687 75 17988919011584342567
-15065858 18 17967810531097528886
-15183329 4 9799688187085579156
-15320295 40 16805323288398620454
-15326923 82 18411416220170735805
-15347590 135 18335701612257813472
-15347591 1 18119242858262465910
-15392192 104 17418094313082964542
-15510794 2 17968093080343616718
-15728490 51 18272369784482522919
-16664035 7 17821446850824028012
-20105231 36 18201164253045209918
-20501277 279 18412821409564879424
-21026386 80 17023466472616489277
-21095123 145 15697997444901518807
-21130935 74 18267305327241764050
-22149856 69 18264784164449021040
-23559900 14 16154286039081988269
-24203241 11 17987793154970577551
-24771293 8 18341905060713301057
-2747138 104 18188220818899190008
-3092352 35 17060618889684917870
-335507 130 18408886231594772020
-3383291 50 17676779716183886642
-3633792 109 8214142958957544908
-4112364 45 14836114489932946976
-4173938 188 18341891930724679314
-57303763 176 11026055964183983374
-5758199 1 18131914845752817726
-58902169 19 11963685438192596346
-59521660 218 17822580524436851716
-59682541 35 18335423470048869976
-6126387 218 18336265661765157065
-6691757 9 16486969610294159447
-9511036 111 17917140711313047247
-9663363 56 18113334206970335037
-9962374 69 18261390100475580868
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-723.91
-38.6
-2.67
-1.51
-26.52
-0.27
-0.84
--15.32
-7.66
-0.24
--0.99
--2
-0.58
-0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1592.084
-
-> <PUBCHEM_SHAPE_VOLUME>
-390.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL485286.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL485286.sdf
deleted file mode 100644
index 8da8f0cf66f91f77d75db4f1628c42281b0724bd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL485286.sdf
+++ /dev/null
@@ -1,423 +0,0 @@
-44580077
-  -OEChem-10062122023D
-
- 67 72  0     0  0  0  0  0  0999 V2000
-    5.1551   -0.2284   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2996   -2.0194   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8956    2.3331    0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2010    1.1214    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3256    0.3598   -1.6885 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5675    2.3584   -0.8224 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4752   -0.5405   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2523    1.1180    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5484    0.2911    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5471    2.5715    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6498    0.9643    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6883    3.1542    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1526    0.4978   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5059    1.4706    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0265    0.4400    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2152    2.1663    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7095   -0.0462    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8999    0.0190    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3063   -0.4304   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9218    1.2246   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1970   -0.0924    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0367   -0.9968   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3472   -1.1015    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9146   -0.6584    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0750    0.1451    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0195   -1.6794    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7813    0.2347   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8333   -3.0496    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0831   -0.8430   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3718   -1.3765   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3023    2.4092   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3797    1.3851   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8309   -0.8942   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4555   -3.5832    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5581   -2.7466    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9904   -3.9775    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9030    1.1353    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8940    0.1616   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3620   -0.7153    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6484    3.1871    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8122    2.6253   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5768    0.3879    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3870    0.9661    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9183    4.1654    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3843    3.2502    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2018    2.3080   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -11.2386    2.1668    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.9622    0.9666   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7421   -0.3726    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8434    0.9225    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9770    2.9941    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3037    2.5517   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0516   -0.3780    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8851   -0.8736    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6237    0.2468    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6179   -1.3333   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3661   -0.7466    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3763   -0.7595    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0582    0.2268   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3997    1.5070   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0420    3.3241   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6183   -4.6485    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2352    0.4434   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5219   -3.2352    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6612   -5.0145    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5623   -3.7095    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6487   -3.9596   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 33  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 20  2  0  0  0  0
-  6 31  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 63  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 18  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 47  1  0  0  0  0
- 14 48  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 49  1  0  0  0  0
- 15 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 55  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 56  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 57  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 58  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 29  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 33  1  0  0  0  0
- 28 34  1  0  0  0  0
- 28 36  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 59  1  0  0  0  0
- 30 35  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 60  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 62  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 36 67  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44580077
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-35
-39
-28
-63
-54
-79
-78
-75
-33
-51
-24
-69
-72
-45
-30
-5
-61
-64
-77
-76
-53
-71
-36
-52
-42
-41
-43
-58
-56
-34
-46
-16
-66
-40
-62
-73
-25
-7
-49
-27
-50
-59
-38
-6
-67
-23
-57
-32
-74
-44
-48
-18
-70
-21
-19
-20
-47
-26
-60
-29
-65
-4
-9
-17
-14
-22
-31
-3
-15
-55
-68
-37
-8
-12
-13
-1
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.02
-11 0.27
-12 0.27
-13 0.11
-16 0.37
-17 0.37
-19 0.14
-2 -0.57
-20 0.41
-21 -0.15
-22 -0.15
-24 -0.15
-25 -0.15
-27 0.09
-28 -0.14
-29 -0.15
-3 -0.9
-30 0.12
-31 0.16
-32 -0.15
-33 0.54
-34 -0.15
-35 -0.15
-36 0.14
-4 -0.84
-46 0.36
-5 -0.41
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.15
-63 0.37
-64 0.15
-7 -0.55
-8 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 5 acceptor
-1 7 donor
-3 4 6 20 cation
-5 1 5 13 18 19 rings
-5 4 14 15 16 17 rings
-6 18 19 21 22 23 24 rings
-6 26 28 29 30 34 35 rings
-6 3 8 9 10 11 12 rings
-6 6 20 25 27 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A83CED00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-102.3146
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.998
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113902637708175539
-10029044 110 17918277558030762720
-10280341 67 18261103033425668565
-10369192 42 18411417298418543647
-10533779 47 17458616784571126314
-10930396 42 16877942742375501341
-11115154 58 15554448495980339483
-11135609 201 18408602544314388019
-11273773 46 10303807688805504981
-11408170 108 11963385224674636145
-11409948 8 18261403269741862819
-11475781 23 18272094916209602918
-11534866 41 14056994998079523808
-11578821 258 18194963166252287544
-11607047 141 18335415713797551794
-11607047 74 9582932689769808466
-11828042 206 12103842346012606147
-12013929 94 18342740746429951843
-12098696 120 18408887321656569805
-12592606 108 9511462221438077147
-12664476 115 18272365378347243713
-13008946 119 18412541033145508434
-13008946 335 17821730529071378010
-131240 88 18409732858951732680
-13740195 50 18260268577546458539
-14040221 8 13758082874879426395
-14294032 229 18341049709793589463
-15150948 74 18335420158154941805
-15152005 77 11602809207728288609
-15188451 53 11169917182422276295
-15198563 99 14261362331718503643
-15274700 208 18131347557333763241
-15320295 40 11169917195517752229
-15439362 3 18410571756871721942
-15510800 12 8574715697852147443
-15890870 6 18411980264850343633
-16126227 98 18410294718473882447
-1768 4 18413110559400072193
-17852330 31 16950279620492297626
-18608769 82 18334862719388060675
-19302320 297 18186522133395650172
-19304671 126 17989491818719420054
-19315958 150 18343304760638282206
-20156587 128 15266794230062742984
-2026 5 8358264739524110577
-20501277 279 18409450276422293385
-20505436 4 18272082790948149575
-21033648 29 18340477967276429922
-212700 22 9799694801093498652
-21304304 249 8718823197773175521
-23576562 1 14476378496519302609
-23729398 52 18122909720393437058
-24771293 8 18409443721768949997
-25269216 80 17060042784547174455
-2851757 41 9079112285039966329
-3146122 72 16486681567985347256
-3711267 37 18271817804577540041
-3918712 181 18411412878259483008
-44280117 145 17916863660194797431
-4516262 110 18340198601803985967
-49967989 163 12750957797278945204
-5028188 123 17632572765754240837
-5372103 7 17846500348659392054
-54039377 194 9295289447687349107
-5758199 1 18410295788179383719
-59682541 35 18040722463746705553
-636775 72 18410571820567672460
-9896288 288 10738100465733500166
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-704.22
-37.1
-3.6
-1.28
-20.03
-1.93
--0.18
--39.73
-11.84
--1.89
-0.34
--0.56
--0.3
-1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1551.801
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL485556.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL485556.sdf
deleted file mode 100644
index c5af39e19e57acc40979798be87f413b5cae5678..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL485556.sdf
+++ /dev/null
@@ -1,401 +0,0 @@
-44593713
-  -OEChem-10062122023D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-   -4.6166    1.4256    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5181   -4.6854    0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3248    2.5679   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6739   -0.7968    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8200   -1.4296    0.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0939    0.6144   -0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4653    0.2739    0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8882   -4.6936   -1.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8152    2.1845    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6905    0.6295    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3001    1.6353    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8682    1.0792   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7647    1.9161    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3326    1.3641   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9413    2.3653   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2308    0.4584    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2488   -1.0380    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4886   -1.8947   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5479   -1.5237    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3551    0.0203   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9776   -0.2352    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7871   -2.3206    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4194   -2.5927    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7363   -2.5151    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1546   -0.1338    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3801   -3.0450   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3072   -4.2153   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9819    1.5628   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4613    1.6978   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0393    2.9288    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2715    0.5930   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4276    3.0547    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6598    0.7190   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2379    1.9498   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6601    2.0793    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2305   -0.3075    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7550    2.5880    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2184    1.2607    2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4783    0.3408   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2829    1.9923   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3583    1.0106    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1518    2.6876    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4157    1.7516   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9019    0.4270   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0074    2.4930   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4668    3.3446   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3130   -1.5503   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8851   -2.5500   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8965   -2.4657    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6681    1.0150   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4769   -3.1410    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0689   -3.5902    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1926   -3.3134    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4904   -2.1575    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6028   -3.3776   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9562   -2.2610   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1371   -0.4486    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5328   -5.4767   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6986   -4.2884   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4261    3.8006    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8667   -0.3745   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8635    4.0205    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2787   -0.1492   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 25  2  0  0  0  0
-  7 25  1  0  0  0  0
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-  7 57  1  0  0  0  0
-  8 27  1  0  0  0  0
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-  8 59  1  0  0  0  0
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- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 41  1  0  0  0  0
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- 15 46  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 47  1  0  0  0  0
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- 18 49  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
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- 22 51  1  0  0  0  0
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- 26 27  1  0  0  0  0
- 26 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 28 29  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 60  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 61  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44593713
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-57
-67
-68
-50
-96
-47
-79
-87
-35
-85
-55
-91
-48
-54
-56
-41
-90
-51
-61
-38
-37
-83
-42
-44
-65
-45
-92
-52
-72
-77
-64
-59
-27
-34
-33
-66
-97
-58
-3
-31
-74
-94
-15
-13
-25
-63
-69
-12
-17
-71
-28
-53
-49
-70
-60
-93
-88
-89
-29
-86
-4
-62
-5
-43
-11
-84
-73
-19
-32
-78
-75
-16
-24
-10
-26
-39
-23
-8
-95
-14
-22
-46
-30
-82
-18
-80
-6
-36
-81
-99
-7
-9
-20
-98
-76
-2
-21
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.06
-16 0.57
-17 0.12
-18 0.3
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.23
-22 -0.15
-23 -0.15
-24 0.26
-25 0.25
-26 0.06
-27 0.57
-28 0.54
-29 0.09
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.07
-35 0.48
-4 -0.48
-5 0.05
-50 0.15
-51 0.15
-52 0.15
-57 0.37
-58 0.37
-59 0.37
-6 -0.57
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.49
-8 -0.8
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 7 donor
-1 8 donor
-1 9 acceptor
-5 5 6 19 21 25 rings
-6 10 11 12 13 14 15 rings
-6 17 19 20 21 22 23 rings
-6 29 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A8723100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.855
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17748825207805800865
-10050765 1 18194966240551559521
-10411042 1 17833833768750578722
-10835480 77 18410293610082260519
-11135926 11 18410005563499443925
-11297010 23 18343299266989826782
-11297750 10 17752761325872625750
-12013929 2 18131356354719761544
-12522641 33 18413109464209707542
-13248334 5 18193275191589555643
-14937079 2 18265899060238552018
-15064981 113 16987710183690291517
-15276724 80 18339357453855013381
-15289351 153 18342455924782141880
-15347591 1 18410009923736216251
-15439362 3 18410575067615773667
-1577012 14 18261666047702560179
-16087824 20 18334857216665367588
-19315958 150 18409452454038783869
-20105231 36 12107774204410713504
-20554085 129 18059563729301998322
-20609170 92 18042396946910535053
-21033648 144 18333726902433205031
-21033648 29 17168146694612115855
-21781055 127 16271377284257347635
-22311459 1 18410576197102794073
-24771293 8 18186800305420502423
-255183 451 17842000988260662862
-3411729 13 18408040710910253346
-4017518 198 18129955602448770270
-4073 2 18334018306889598555
-4169191 19 18411418410698969561
-4516262 110 18411133632412633397
-5265222 85 17977676625992358948
-5385378 56 18408043996559747538
-54039377 194 9799691502653184305
-6371380 46 18270399537951835968
-99344 41 18412263978275038006
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-672.79
-28.3
-5.02
-0.97
-11.33
-6.18
--0.19
--32.4
--3.06
--8.24
--0.37
-1.4
-0.1
-0.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1447.69
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL485745.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL485745.sdf
deleted file mode 100644
index cd277ac7b43cfaed41b249cd86797c622a40eb08..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL485745.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-9857146
-  -OEChem-10062122023D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    5.5671    0.9706   -0.0026 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9709    1.7963    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6564    2.1480    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0047   -4.2732   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8470   -0.1288    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1124    0.4044    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0019    0.9882    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5588   -1.5334    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4434    0.9837    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4286   -0.1371   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0801    2.6497    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4882    0.6929   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3198    2.1350   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1339    0.9843   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1365    0.9786    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4191   -2.2201    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4164   -2.2179   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5289    0.9798   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5314    0.9742    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2276    0.9749   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1403   -3.5761    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1374   -3.5741   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5739   -1.2121   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8875    3.7156    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4999    0.3021   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2001    2.7661   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6036    0.9875   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6081    0.9772    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5217   -1.7226    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5169   -1.7187   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0713    0.9800   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0758    0.9700    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0219   -4.1558    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0168   -4.1522   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3  7  2  0  0  0  0
-  4 21  2  0  0  0  0
-  4 22  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  1  0  0  0  0
-  8 16  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 14  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 27  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9857146
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.11
-11 -0.18
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.6
-20 0.19
-21 0.16
-22 0.16
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.71
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.62
-5 -0.05
-6 -0.2
-7 0.23
-8 0.05
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 acceptor
-1 4 acceptor
-5 2 3 5 6 7 rings
-6 2 6 10 11 12 13 rings
-6 4 8 16 17 21 22 rings
-6 9 14 15 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-0096687A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.1807
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.558
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17474108082329978414
-107951 10 18114197332288774690
-116883 192 17694217077352762703
-11963148 33 18334571391683254411
-12035759 4 17984668252555298143
-12236239 1 17748826323922583464
-12500047 106 18341328981161147208
-12553582 1 17328875803446191998
-12592029 89 18335986350575939547
-12788726 201 17828777470533392802
-12839892 36 18336532842520715571
-13140716 1 18266179430980600755
-13257819 101 17023726932771823141
-133893 2 17905340519687691633
-13540713 4 17899706653058351125
-13540713 5 17912635805978551569
-13681431 1 17620477909023499531
-14790565 3 18410018740523431017
-14844126 61 18122617516993590058
-15042514 8 18192999446283060955
-15664445 248 17191515503757873823
-15906896 17 18263364870187228523
-15927050 60 18412262826855343278
-16752209 62 18264762341018446675
-19591789 44 18411980234875229979
-20028762 73 18056485182697007031
-20197701 30 18410289190186132862
-20554085 129 18057018273241013569
-20567600 347 18409452449337855575
-20645476 183 18041001790416809220
-20681677 155 18336263539871893520
-20905425 154 17692535515866974614
-21033648 29 18271512169840194384
-21421861 104 17834968472801632937
-21524375 3 18410855447433222469
-22956985 138 17898566475984170947
-23184049 29 17689429807909233448
-23366157 5 17828209796368737745
-23402539 116 18343013410994058052
-23419403 2 17621654541189927507
-23557571 272 17983578795462078000
-23559900 14 17763457323500432223
-23598288 3 17825968175596012490
-23728640 28 18337107990081335882
-25147074 1 17912918397593972685
-298252 57 18335139803810748024
-3091708 16 9266434938328075635
-3411729 13 18193276287248450761
-352729 6 18262816171415083265
-3759504 43 18334579070070955012
-43471831 8 18337952286167398697
-474229 33 18408888468824099473
-5104073 3 17979366257790717097
-5265222 85 18339652239282936212
-5385378 56 18196379117646843985
-59755656 215 18119811309483924861
-6138700 20 18050575045562216222
-633830 44 18060414694903559493
-7364860 26 18053660270493159787
-81228 2 17908408505174297307
-81539 233 18263359205499476285
-9841814 1 17541383441000179467
-9981440 41 18335706009781883473
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-430.53
-7.44
-4.29
-1.14
-2.95
-6.05
-0
--7.6
-0.01
--1.48
-0
-0.74
-0.47
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-971.78
-
-> <PUBCHEM_SHAPE_VOLUME>
-227.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL488646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL488646.sdf
deleted file mode 100644
index 6738e1e44621ed73f3eb48ab2234921bf8b6bee6..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL488646.sdf
+++ /dev/null
@@ -1,319 +0,0 @@
-24894992
-  -OEChem-10062122023D
-
- 63 66  0     0  0  0  0  0  0999 V2000
-    2.1951    2.4134   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4142   -3.3322   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2772    1.8006   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8739    1.0019    3.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6290    2.5521    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5136    0.1053   -0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3014   -4.2035   -1.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0830   -1.5893   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1058   -2.4139   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1772   -1.8837    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0604   -0.8045    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3185   -0.3601   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0609   -3.7856   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3969   -2.0928   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1021    1.3739   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7019    3.6943   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1971   -3.2545   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5022   -2.9679    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9780   -0.8828   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2571   -0.7554    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9278    3.7324   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6589    4.7303   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0122    3.9209   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6958   -2.9326    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5582   -1.8422    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6490   -0.5074    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8614   -0.1045   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4158    1.0492   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2034    0.6463    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0869    1.4245    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5604    1.3468   -2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9641    0.1518    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9101    3.7693    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7396    0.2201   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5314   -3.7760   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5758   -4.4803   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0612    1.4653   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2558    1.3023   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5821   -5.1027   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8409   -3.8242    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9407    0.0839    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8157    3.1747   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0686    3.3194   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0800    4.7627   -2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4602    4.6731    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7027    4.5406   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9792    5.7495   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9225    3.6276    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8557    3.3677   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2988    4.9786   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9508   -3.7653    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4797   -1.8355    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9638   -1.1520    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0782   -0.4398   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2626    2.0616   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0615    0.3727   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6641    1.3528   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8128    0.5868    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0169    0.1253    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3825   -0.8489    3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4660    4.5736    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8197    4.0047    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9166    3.7037    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 28  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 29  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 30  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 20  2  0  0  0  0
- 12 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 26  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  1  0  0  0  0
- 29 30  2  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 33 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894992
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-21
-29
-8
-24
-12
-11
-7
-23
-18
-27
-15
-26
-4
-10
-9
-17
-28
-25
-22
-1
-19
-16
-2
-13
-6
-14
-5
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.56
-11 -0.15
-12 -0.3
-13 0.44
-14 -0.01
-15 0.54
-16 0.28
-17 0.62
-18 -0.15
-19 0.03
-2 -0.57
-20 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.08
-29 0.08
-3 -0.36
-30 0.08
-31 0.28
-32 0.28
-33 0.28
-34 0.15
-39 0.37
-4 -0.36
-40 0.15
-41 0.15
-5 -0.36
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 0.05
-7 -0.73
-8 -0.05
-9 -0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-4 16 21 22 23 hydrophobe
-5 6 8 10 11 12 rings
-5 7 9 13 14 17 rings
-6 10 11 18 20 24 25 rings
-6 19 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017BDE1000000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.5669
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.998
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18194137423854497419
-10032420 55 17619053371271380973
-10940486 97 18272374179131145438
-11007060 377 17759532462512242724
-11582403 64 17459732762781644463
-11763715 3 17197663277143557406
-12156800 1 17477445035605786681
-12166972 35 18269539577291336271
-12403259 327 17315947401812634963
-12788726 201 18057324096703907543
-13583140 156 17967822626020963779
-13965767 371 17909542857629961658
-15420108 30 18412831266055932848
-17974551 9 17313399889057777466
-19311894 1 17983892061723456068
-19319366 153 17687172506459714054
-20642791 105 18270095986305614663
-20642791 239 17478054216803420859
-20739085 24 18051705334561118534
-20764821 26 17987215902643580515
-21033648 29 17915447303848423274
-2132832 1 18195784461996865158
-22113638 7 18337943485547378868
-22907989 373 18128818719444913863
-238918 7 17257641223799337954
-5252454 2 18192735533174715132
-9981440 41 17681827745955231728
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-639.82
-8.34
-6.53
-2.68
-0.07
-3.55
-1.92
-3.38
-0.33
-3.37
--2.88
--1.27
-0.47
--4.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1390.777
-
-> <PUBCHEM_SHAPE_VOLUME>
-355.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL488811.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL488811.sdf
deleted file mode 100644
index 7c269e6b83ce903870ade50cadaf8636211ea45d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL488811.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-24894997
-  -OEChem-10062122023D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-    3.7648    0.2407    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0421   -2.2722    2.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2841    1.2294   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4735    3.1688    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7904    3.4637   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1821   -1.2950   -0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1933   -3.6808    2.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9899   -2.3071    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1296   -1.8714    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1025   -1.5469   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9234   -3.6368    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1303   -1.6395    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4027   -1.1887   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4216   -1.7070    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9374   -2.5330    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5625   -0.3103    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9064   -1.5234   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6002   -1.0165   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7457   -0.8066   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5780   -1.1434   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7284   -0.7908   -3.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8075    0.8126    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7299   -0.1657    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1422    1.1017   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2199    2.0801    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3872    2.2247   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0476    0.6863    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1217   -0.0814   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2799    1.9074    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1556    1.1611   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2948    2.9339    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6534    4.1801    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4282    0.3720    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5863    2.3610    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6605    1.5932    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8570   -4.4730    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1300   -3.6940    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8625   -1.8460    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5097   -4.4606    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9290   -1.8019   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0097   -1.0039   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0451   -1.8302    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7561   -0.5248   -3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3520   -1.1246   -4.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9609   -0.4978   -4.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9129    0.6458    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3239   -1.0356   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0133   -1.0394   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4470    2.5094    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1495    1.2791   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7515    0.1896   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5119    1.9664   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1752    3.9076    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4316    2.3255    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5305    2.5157    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5891    3.6330    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1621    4.3578    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8842    5.1458   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2653   -0.2253   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7672    3.3118    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6777    1.9462    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 39  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 19  2  0  0  0  0
- 14 38  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 18 42  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 44  1  0  0  0  0
- 21 45  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 26  2  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 48  1  0  0  0  0
- 29 34  2  0  0  0  0
- 29 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894997
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-71
-21
-80
-93
-57
-45
-104
-68
-98
-18
-27
-38
-5
-49
-64
-33
-29
-16
-6
-17
-105
-73
-19
-107
-53
-44
-48
-51
-50
-32
-35
-78
-84
-47
-89
-28
-67
-66
-60
-77
-41
-8
-34
-91
-76
-99
-72
-103
-36
-96
-43
-95
-90
-22
-62
-61
-106
-30
-4
-85
-3
-59
-94
-74
-1
-101
-83
-58
-65
-13
-39
-102
-37
-24
-15
-86
-92
-82
-31
-46
-79
-69
-9
-100
-81
-42
-70
-63
-87
-56
-12
-54
-14
-7
-75
-23
-25
-10
-11
-97
-88
-20
-52
-55
-26
-40
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.36
-11 0.44
-12 -0.01
-13 -0.15
-14 -0.3
-15 0.62
-16 0.03
-17 -0.15
-18 0.54
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 0.08
-26 0.08
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.28
-31 0.28
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-38 0.15
-39 0.37
-4 -0.36
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-7 -0.73
-8 -0.09
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 donor
-5 6 9 10 13 14 rings
-5 7 8 11 12 15 rings
-6 10 13 17 19 20 21 rings
-6 16 22 23 24 25 26 rings
-6 27 28 29 33 34 35 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017BDE1500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-128.6502
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18195500667859322081
-10290309 65 18409741646597810402
-10675989 125 17617094707477116617
-11445158 3 16770432653212479442
-11763715 3 17472428020241724270
-12128747 34 18338529543237820170
-12539745 222 17677325147424513050
-13009979 54 17170977021382281626
-13583140 156 18271815635634645498
-13726171 33 17987514798403587881
-13911987 19 16988846081415458562
-13965767 371 17315076554164751611
-14068700 675 17170680161859194419
-15513586 35 17124794316728016440
-15950262 2 18057884637122607941
-17492 54 17773856693269882781
-17980427 26 18120357766510072822
-20587220 17 17101963662220463565
-20642791 105 17676497189547063539
-21033648 29 17604430665770610301
-2132832 1 17242746526167307175
-22122407 14 18271235110779939972
-22956985 138 16821660136922737338
-244849 19 18270139932548131406
-27425 322 17911243819751641477
-2838139 119 18201714025315922708
-376196 1 18126564513885150372
-4366758 6 17676475122020524927
-44802255 64 17703509995665907710
-4938544 92 17895190047799990350
-57527358 35 18127120880324244247
-5951187 136 17480303362090174365
-6036956 94 18270682103038759360
-7288768 16 18335133168334182014
-86090 222 15407183186665478447
-9981440 41 18334020453919312931
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-680.97
-14.23
-4.44
-3.08
-29.37
-2.33
--2.73
-12.88
-2.5
--4.88
-2.49
--2.4
--2.69
-3.49
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1505.599
-
-> <PUBCHEM_SHAPE_VOLUME>
-368.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL488840.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL488840.sdf
deleted file mode 100644
index 97f1cc0bfc087c44e3f7e09d4a663b3383680761..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL488840.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-25065806
-  -OEChem-10062122023D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    8.2393   -0.1785    0.1060 P   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0849    0.9973    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2245    0.3514   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3654    0.8075   -0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5185    1.7160   -0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0033   -1.6383    0.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4079   -1.2754    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5009    0.1134   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8228   -0.8127   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5301   -1.5557    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9953    1.3970    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6337   -0.9395   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7551    0.5749   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6223    1.6279    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2608   -0.7088   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0440    0.4956   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0904   -0.3684    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2445    0.0005   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0034    0.2250   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6915   -0.3154   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6323    0.3324    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5288   -0.0820   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6115    0.6809   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8294    1.5961   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0083   -0.7485   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9492   -0.1007    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0527   -0.4486   -2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9281    0.9027    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6373   -0.6413    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2904   -2.0047    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8918   -1.0371   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2941   -1.7295   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6651   -0.0702   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6019   -1.7628    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1594   -1.3147    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0302   -2.4633    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6610    2.2245    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0172   -1.9406   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2408    2.6326    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6225   -1.5462   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1289    1.7790   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6534   -1.1118    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5375    1.7161   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5107    2.3908   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5598   -1.1731   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4548   -0.0263    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6911    0.5220   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2187   -1.1570   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7593   -0.8195   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1037    0.2510    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5406    1.9033    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6002    1.0050    3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6625   -0.9791    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4588   -3.0212    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 22  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 24  2  0  0  0  0
-  6 17  2  0  0  0  0
-  6 30  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 30  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 34  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 28  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 27 48  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25065806
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-29
-47
-19
-52
-63
-20
-67
-54
-6
-27
-40
-44
-60
-2
-65
-28
-18
-43
-16
-4
-56
-9
-25
-8
-26
-14
-68
-7
-12
-32
-42
-22
-15
-39
-57
-17
-66
-58
-5
-55
-11
-48
-10
-35
-23
-31
-36
-33
-34
-61
-50
-59
-13
-51
-3
-30
-41
-24
-37
-64
-46
-21
-53
-69
-38
-49
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 0.84
-11 -0.15
-12 -0.15
-13 0.1
-14 -0.15
-15 -0.15
-16 0.23
-17 0.11
-18 0.41
-19 0.03
-2 -0.7
-20 -0.14
-21 -0.14
-22 -0.18
-23 -0.18
-24 0.04
-25 -0.15
-26 -0.15
-27 0.14
-28 0.14
-29 -0.15
-3 0.33
-30 0.47
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.4
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-53 0.15
-54 0.15
-6 -0.57
-7 -0.62
-8 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 4 cation
-1 4 donor
-3 3 5 24 cation
-3 3 6 17 cation
-3 6 7 30 cation
-5 3 5 16 17 24 rings
-6 19 20 21 25 26 29 rings
-6 6 7 16 17 18 30 rings
-6 8 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-017E794E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.0468
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.352
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17167863105604264109
-10050765 1 18046059350873715093
-10076449 9 18334296465486612908
-10299344 5 17703790323295233111
-11135926 11 18335696135937510367
-11315181 36 17775004601454157105
-11456790 92 18272653437682685328
-11719270 70 16588019108898788811
-12082328 90 16081361934632411031
-12089408 11 17418093226076091980
-12104220 1 18342460344667180937
-12236239 1 18059859463723059657
-13885169 127 16702024162489523549
-14251764 18 18408323268413310120
-14251764 46 18410573989451693195
-14849402 71 17988644172459224657
-14856354 85 16917065590863589421
-14937079 2 18187930625034335308
-15131766 46 15480389911867339728
-15183329 4 18341889697304410879
-15301273 46 16008746897058166834
-15328684 2 17631455561785354931
-15419008 47 17313095372120335357
-15461852 350 14201402690412400385
-15510794 2 17167863062670344331
-15840311 113 15068631505080371270
-15849732 13 16877944949139372350
-19841028 212 15285907032499691320
-21267235 1 18261115162560608708
-21792961 116 17313099726815492073
-22224240 67 18335702762733892323
-23516275 137 16701201728157095215
-23559900 14 18338230579322799656
-249057 3 18187085087601132420
-335352 9 18334016112255482662
-335507 130 17203327836442228557
-4625314 4 14490478599026217474
-5283156 175 13901912190105944742
-5758199 1 18342741823474667675
-67123 10 17275103942581704648
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-590.46
-32.06
-1.51
-1.4
-16.15
-0.04
--0.01
--4.11
-1.7
-1.13
-0.12
--2.27
--0.17
--1.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1268.825
-
-> <PUBCHEM_SHAPE_VOLUME>
-329
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL489058.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL489058.sdf
deleted file mode 100644
index 31fab23d45e4b68d606fdfcfd4fb069ffa771b57..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL489058.sdf
+++ /dev/null
@@ -1,461 +0,0 @@
-25211064
-  -OEChem-10062122023D
-
- 71 75  0     0  0  0  0  0  0999 V2000
-   -4.9535    0.9607   -2.4853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6188    2.6420   -0.1869 S   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2499    0.2590    0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7240    1.7447    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2273   -2.0818    1.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8774   -4.7174   -1.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7719    5.2817   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1653    3.8309    0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4865   -4.7316    0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4354    1.5177   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0569    0.2563    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9160    1.7492   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5375    0.4864    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8379    0.0404    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1362    1.9616    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1034   -0.4853   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.3478    3.2963   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6462   -0.7083   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0494   -1.9071   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6247   -2.1681   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0191   -3.3186   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8831   -1.2708    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0720   -2.6836    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3251   -3.5992   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4631   -1.5264    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4252   -2.9656    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9972   -4.1169   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1866   -4.9527   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0171   -0.9769    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1057   -0.5763   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7142   -0.2783    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5884    1.2212    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8915    0.5225   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4996    0.8208    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3712   -4.4562    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4364    3.9702   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6427    6.0261   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0664    5.8247   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6647    5.1089    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8938    1.5008   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0496    2.3686    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7053    1.0255    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9653   -0.7131    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2663    0.9841   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9691    2.7178   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0932    0.5212    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9262   -0.3641    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7423   -0.7223    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3631    0.9492    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7092    1.9758    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.5469    1.1546   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1578    0.2266   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5760   -1.4130   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0187    3.2821   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8370    4.1117   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.4171    3.5360   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0875    0.1846   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6386   -2.7706   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6066   -4.0177   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3128   -0.3745    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0125   -0.8086    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2120   -2.3002    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5651   -5.8713   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5655   -1.1144   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6539   -0.5795    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0335    1.3497    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6274    7.1034   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3733    5.4070   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7767    5.5598    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9961    6.9128   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6257    5.3035    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 32  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 29  1  0  0  0  0
-  5 62  1  0  0  0  0
-  6 24  2  0  0  0  0
-  6 28  1  0  0  0  0
-  7 36  1  0  0  0  0
-  7 37  1  0  0  0  0
-  7 38  1  0  0  0  0
-  8 36  2  0  0  0  0
-  8 39  1  0  0  0  0
-  9 35  3  0  0  0  0
- 10 12  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 52  1  0  0  0  0
- 16 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 17 55  1  0  0  0  0
- 17 56  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 57  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 58  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 59  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 60  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 25 61  1  0  0  0  0
- 26 27  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 35  1  0  0  0  0
- 28 63  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 64  1  0  0  0  0
- 31 34  2  0  0  0  0
- 31 65  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 34 66  1  0  0  0  0
- 37 39  2  0  0  0  0
- 37 67  1  0  0  0  0
- 38 68  1  0  0  0  0
- 38 69  1  0  0  0  0
- 38 70  1  0  0  0  0
- 39 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25211064
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-92
-115
-53
-9
-102
-67
-95
-27
-103
-113
-60
-93
-80
-21
-129
-33
-69
-37
-96
-40
-109
-31
-83
-79
-71
-85
-51
-42
-84
-36
-127
-26
-119
-105
-124
-120
-57
-99
-56
-125
-15
-88
-39
-106
-121
-62
-35
-104
-11
-75
-123
-52
-6
-12
-28
-49
-98
-74
-59
-126
-54
-76
-91
-10
-82
-130
-116
-108
-101
-117
-72
-18
-78
-112
-38
-118
-46
-32
-77
-4
-50
-128
-48
-34
-94
-114
-107
-2
-70
-86
-131
-68
-97
-8
-111
-58
-7
-66
-5
-41
-122
-61
-90
-3
-100
-45
-44
-73
-132
-47
-25
-87
-19
-30
-13
-55
-29
-20
-65
-63
-81
-16
-43
-24
-64
-23
-14
-110
-17
-22
-89
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-49
-1 -0.18
-10 0.27
-11 0.27
-12 0.27
-13 0.27
-14 0.27
-15 0.27
-16 0.14
-18 -0.29
-19 -0.18
-2 -0.16
-20 0.03
-21 -0.15
-22 -0.15
-24 0.31
-25 -0.15
-26 0.1
-27 0.07
-28 0.16
-29 0.1
-3 -0.81
-30 -0.15
-31 -0.15
-32 0.1
-33 0.18
-34 -0.15
-35 0.48
-36 0.24
-37 -0.3
-38 0.26
-39 0.08
-4 -0.81
-5 -0.6
-57 0.15
-58 0.15
-59 0.15
-6 -0.62
-60 0.15
-61 0.15
-62 0.4
-63 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-7 0.05
-71 0.15
-8 -0.57
-9 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 3 cation
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 9 acceptor
-3 7 8 36 cation
-5 7 8 36 37 39 rings
-6 20 21 22 23 24 25 rings
-6 29 30 31 32 33 34 rings
-6 3 4 10 11 12 13 rings
-6 6 23 24 26 27 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0180B0B800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.7759
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.932
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11181472 205 18261110752493884832
-11477941 20 18199743812512621335
-11578821 258 18336827606902628836
-11621639 148 18337407019681402443
-11621639 183 18336272314268870898
-11621639 254 18341606028453720927
-12522641 68 18130782339500907974
-14512766 119 18272102569308437512
-14747282 140 18409450263606126141
-15328684 2 18261376889694645722
-15419008 91 17631442532104162184
-15439362 3 18124034529525825039
-15513586 35 17097803371939540015
-15530121 191 18128815438908428448
-16728433 281 18343306942503157552
-19053607 189 18124019140531013761
-19303781 99 8646480783364044850
-19304671 126 17557429782152149229
-21057603 30 17483948290481698417
-21772524 286 18410857664328262116
-21792965 68 18341890788932804076
-22899556 105 9510878441163179906
-23516275 100 18191867812711741717
-23522609 53 16910589210048236265
-24893989 43 8321143551706171557
-3525247 18 18048032965440751044
-3918712 181 18120088373888392513
-393628 179 18409165472539999237
-4403749 210 18409168770721551913
-44802255 64 17988647436470826182
-5265222 85 18340205172956606297
-57591035 28 18268689754963979215
-5776283 40 18343294843453755577
-6201320 215 18410291432386278418
-6201320 82 18269848536059933472
-6204607 403 17912931574791911185
-636775 72 18410575085043491224
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-773.45
-32.16
-9.43
-1.28
-119.52
-5.69
--0.11
-46.92
-1.11
--23.38
--1.58
--0.82
--0.07
-0.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1640.633
-
-> <PUBCHEM_SHAPE_VOLUME>
-434.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL489083.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL489083.sdf
deleted file mode 100644
index c94142bbcb1b752f366511066a1862278cba215c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL489083.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-25178539
-  -OEChem-10062122023D
-
- 51 56  0     0  0  0  0  0  0999 V2000
-   -5.4755    1.6482   -0.8557 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5110   -0.8480    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5764    3.4465    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9035   -1.0933    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7304    1.8596   -0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4636    1.3946    1.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6488    0.3393   -2.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9861   -0.8520   -1.6379 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2276    0.0840    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5729    1.3672    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2658   -1.2537    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9088    1.1556   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2490   -0.2078   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3025   -2.3606    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0322    0.1067    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5382    2.2269    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8614    2.0988   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3090   -3.3201    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5254   -2.6156    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9315    3.1745   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6752    1.8339    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2248    3.3530   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5914   -0.5567   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1819    1.7036   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0440   -2.7481    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7754    2.2436    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5397    0.3735   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9790   -4.6906    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3571   -4.1105   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3604   -5.0723    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1661    1.1090    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6946    0.2109   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4986   -3.0838    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1407    3.9075   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4207    2.6959    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0389    1.0349    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6579    4.2884   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9284   -1.5883   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9183    2.4296   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8393   -2.0170   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6486    2.5699    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4333    3.1081    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5561    0.0564   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7576   -5.4481    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3942   -4.4181   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6198   -6.1269    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5207    0.2478    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3029    0.7974   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8636   -0.4219   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1700    1.2018   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2603   -1.5724   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 16  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 49  1  0  0  0  0
-  7 50  1  0  0  0  0
-  8 32  2  0  0  0  0
-  8 51  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 23  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 25  2  0  0  0  0
- 17 22  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 28  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 31 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25178539
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-49
-19
-40
-7
-12
-48
-28
-2
-17
-20
-35
-29
-46
-23
-22
-42
-10
-26
-44
-32
-38
-30
-45
-52
-51
-9
-41
-36
-37
-27
-6
-13
-50
-24
-34
-8
-14
-18
-39
-5
-43
-11
-33
-25
-47
-4
-16
-53
-15
-21
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.37
-10 -0.02
-11 -0.2
-12 -0.15
-13 0.05
-14 -0.15
-15 0.62
-16 0.62
-19 -0.15
-2 -0.57
-20 -0.3
-21 0.3
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.23
-32 0.64
-33 0.15
-34 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.33
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-49 0.4
-5 0.33
-50 0.4
-51 0.4
-6 -0.42
-7 -0.85
-8 -0.85
-9 -0.02
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 7 donor
-1 8 donor
-3 7 8 32 cation
-5 4 11 14 18 19 rings
-5 5 12 17 20 22 rings
-5 6 9 10 15 16 rings
-6 12 13 17 23 24 27 rings
-6 14 18 25 28 29 30 rings
-7 4 5 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-018031AB00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.7768
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.283
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17477504452848179494
-10622 236 17911783692977481511
-1100329 8 18124897886602505282
-11045515 52 17330003902059850778
-11135609 187 18409730634174809049
-11445158 3 17609255503720682753
-11513181 2 17842854234472787502
-11828532 37 12750378389659361271
-13140716 1 18195277540055383440
-1361 2 18337957792067675793
-138480 1 17328324454288757522
-13911987 19 18335995210988554108
-14117953 113 18265051319714558150
-14790565 3 18268171844919197224
-14931854 50 18271794723617535151
-15274700 147 15587974031673384029
-15705408 1 17833852473063355654
-17138139 8 17916852612942124079
-19319366 153 18269818918144379919
-19591789 44 18195833931282026570
-20028762 73 18200312092298579430
-20642791 105 18122057874006341168
-20775438 99 17770194361497667549
-21133410 52 18050269389424490602
-23536364 44 18127977610092741615
-23559900 14 17688323282742268970
-24771293 8 18054787279109084106
-3493558 16 17395290673576272341
-3882209 13 17322371719294467483
-4066623 53 17549522455307848447
-46194498 28 18043235848580665773
-484989 97 18265903634193690099
-563151 97 18267596718723370496
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-625.75
-10.84
-5.93
-1.69
-10.28
-7.3
--0.22
--7.41
--8.78
--1.73
-0.4
-3.07
--0.84
--1.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1406.475
-
-> <PUBCHEM_SHAPE_VOLUME>
-333
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL490555.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL490555.sdf
deleted file mode 100644
index cb9b292133bd3916db80f34f8318860d0be240b4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL490555.sdf
+++ /dev/null
@@ -1,342 +0,0 @@
-44565015
-  -OEChem-10062122023D
-
- 38 42  0     0  0  0  0  0  0999 V2000
-    3.9894   -1.4957    0.2813 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3805   -1.2959    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9963    1.6534    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4735    0.5465   -0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1149    0.9433   -0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9370    2.5580   -0.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2423    0.2746    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3015   -1.5979   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0987   -1.8551    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9087   -0.0162   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0339   -1.0447    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4739   -0.7591   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6738    1.5634   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7417    0.0548    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7673    1.0281   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3549   -0.4234    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4367   -2.9617   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9635   -3.2189   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3043   -3.7722   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4210    0.4503    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0969    0.3859    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1657    2.3800   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6707    2.1544   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4644    1.7312    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5131    2.7169    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0528    0.0104    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0824   -1.9806    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3839   -1.4511    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3900   -3.4502   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8380   -3.8611   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5701    2.4791    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4081   -4.8331   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4427    0.3228    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8451   -0.3783    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4308    3.1581   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0081    2.9009   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5081    2.0090    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8175    3.7580    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 10  2  0  0  0  0
-  5 23  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 12  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 18  2  0  0  0  0
- 11 26  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 22  2  0  0  0  0
- 16 20  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44565015
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-17
-66
-69
-14
-16
-32
-37
-28
-62
-71
-68
-7
-30
-13
-36
-18
-70
-46
-29
-40
-73
-65
-3
-67
-22
-43
-48
-20
-8
-49
-54
-56
-42
-19
-15
-72
-58
-35
-63
-55
-9
-27
-34
-12
-45
-64
-74
-33
-41
-50
-4
-26
-75
-38
-57
-23
-2
-59
-47
-60
-44
-61
-31
-11
-10
-53
-24
-25
-51
-52
-39
-6
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.08
-10 0.41
-11 -0.15
-12 0.33
-13 0.11
-14 0.04
-15 0.23
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.3
-21 -0.15
-22 -0.15
-23 0.47
-24 -0.15
-25 -0.15
-26 0.15
-27 0.4
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.27
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 -0.62
-6 -0.57
-8 0.05
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-3 2 5 10 cation
-3 5 6 23 cation
-5 1 4 12 14 15 rings
-5 3 7 13 16 20 rings
-6 14 15 21 22 24 25 rings
-6 5 6 7 10 13 23 rings
-6 8 9 11 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A8021700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.3926
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.124
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18187086173937883496
-10165383 225 18343023306840787969
-10411042 1 17691408504166222942
-10493431 412 18410574015268989463
-10622 236 11526576712700985740
-10835480 77 18263358089457482085
-11796584 16 12535334675961961983
-12107183 9 18336252471952441570
-12144603 126 18131910452692078589
-12293681 160 17775570848977429842
-12769317 202 18271799086449810416
-13402501 40 18409449184857021801
-13785724 45 17906167353123707218
-13911852 28 8502379918492410976
-14257110 125 18410574006631575382
-14294032 229 18058170707440271919
-1454969 45 18340200886858579367
-14790565 3 18411983589123083033
-15320467 1 18410855468972395308
-15419008 145 18115293476983944544
-15475509 35 16371561472154803626
-15519825 34 16444200883752263803
-15961568 22 18187366502274819021
-16126227 98 18340771567157196824
-16760501 71 18408887355889772384
-18608769 82 18341333413583370755
-19611394 137 17897459495771712195
-20715895 44 18413671314392882216
-21033648 29 18199459030315543064
-21033650 10 14261365621711002051
-21236236 1 18269553995787024183
-21315764 268 18261106331775252972
-21365058 113 17339861672343243559
-21421861 104 17896020115240060426
-21756936 100 18270954760710238158
-23559900 14 17832703475017845507
-245318 6 17896618347411302404
-24771750 20 18341067241792005382
-25019877 29 18201444726524336159
-2838139 119 18410848872033412838
-335352 9 18411983551592257230
-50009960 94 16955943368676991827
-5104073 3 18116441328336177241
-5171179 24 17342084150709863499
-5219985 13 18341331180031617158
-5385378 56 18340771442666364466
-59682541 35 18260841419015154697
-5969126 39 18054785358984506631
-6327066 14 18410570716723706100
-636775 72 17764304338845503176
-77188 2 17475517175021427062
-7808743 9 18339074999119038434
-7970288 3 8718827578561092232
-9981440 41 18334580156925054435
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-493.43
-16.06
-3.84
-0.74
-0.8
-2.08
-0.01
--14.01
-3.29
--1.12
--0.72
-0.32
--0.05
-0.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1108.408
-
-> <PUBCHEM_SHAPE_VOLUME>
-261.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL49120.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL49120.sdf
deleted file mode 100644
index 5881d58a5666c109b8c1d019c4d441b89ca32cbf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL49120.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-5311382
-  -OEChem-10062122023D
-
- 62 65  0     0  0  0  0  0  0999 V2000
-   -6.2415    0.2580   -2.4861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4426   -1.7678    2.5422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.7499    0.6972   -1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6909   -2.2827   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1493   -1.7415    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1421   -0.6177   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6008    1.1679    0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8921    2.9135    0.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3848    3.2456    0.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6819   -0.5460   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6443   -2.9482   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6130   -1.7696    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1624   -0.4960   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8723    0.6981    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5492   -0.2892    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9359    1.4647    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0691   -4.2009    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1618   -0.5270    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4302   -1.1568   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2916    0.9452    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9365   -0.7880    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5611    1.2393   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0023   -1.4004   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6320    2.7367    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4303    2.4189    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1216    2.3524    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3645    2.6176   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5393    0.4169   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7765   -0.5800   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4240   -1.4735    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1461    3.1735   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3210    0.9730    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0889   -1.0522   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7364   -1.9458    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5688   -1.7352    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0664   -0.4834   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0059    0.3706    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5520   -2.9835   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9642   -3.0103   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9606   -2.6147    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.0570   -1.8685   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8025   -0.5266    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7240   -1.3173   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4960   -5.0599    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8772   -4.1177    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1248   -4.4436    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2198   -0.6802    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6418   -0.3133    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.1175    0.3575    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0824    1.5885    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2981   -1.5428   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5139   -0.8715   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3161   -2.3844   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4017    3.4065    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9357    3.9009    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1569    3.2630   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6432   -0.6620   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0057    4.2492   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5693    0.3003    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7514   -0.8972   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1271   -2.4801    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5906   -2.1030    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 14  2  0  0  0  0
-  7 25  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 55  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 17  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 24  2  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 21 29  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 51  1  0  0  0  0
- 23 52  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 54  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 32  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 56  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 57  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 34  2  0  0  0  0
- 31 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 60  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 61  1  0  0  0  0
- 35 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5311382
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-27
-42
-47
-69
-38
-22
-16
-54
-3
-11
-52
-30
-44
-4
-60
-17
-41
-24
-59
-40
-68
-23
-51
-61
-35
-10
-33
-37
-67
-39
-9
-25
-26
-63
-15
-56
-58
-66
-2
-49
-12
-32
-29
-50
-14
-21
-13
-55
-28
-19
-64
-34
-20
-53
-8
-43
-46
-31
-6
-62
-65
-45
-36
-18
-48
-7
-57
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.18
-10 0.27
-11 0.27
-12 0.27
-13 0.28
-14 0.43
-15 -0.01
-16 0.03
-19 0.62
-2 -0.18
-20 -0.18
-21 0.03
-22 0.08
-23 0.3
-24 0.16
-25 0.72
-26 0.1
-27 -0.15
-28 -0.15
-29 0.18
-3 -0.36
-30 0.18
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.57
-5 -0.81
-50 0.15
-54 0.15
-55 0.4
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.48
-60 0.15
-61 0.15
-62 0.15
-7 -0.62
-8 -0.6
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 8 donor
-4 7 8 9 25 cation
-6 21 29 30 33 34 35 rings
-6 22 26 27 28 31 32 rings
-6 6 14 15 16 19 20 rings
-6 7 9 14 16 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-00510B9600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.9939
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.701
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18201994439383145910
-10258705 36 17898021363431051859
-10930396 42 14620794890799462931
-10939801 23 18273212028966538710
-11273773 46 18260267464833631843
-11297750 10 18343011203692799472
-11386260 185 16515694377097024844
-11578821 258 9799422104866579883
-117089 54 18337963285748124730
-11828042 58 18041278778303280253
-12013929 94 18341896265606631480
-12841400 136 18407762542646676392
-13165053 103 18057597673092641439
-13811026 1 18407759240075256218
-14359421 15 17748822995296485122
-14617042 71 8574439733646057703
-14664723 55 7853572448729313678
-15183329 4 17916596474099188509
-15684393 108 18187655738694757686
-19841028 212 18335137631179671392
-20105231 36 18114187488719429643
-2026 5 18409729534483865486
-20721686 56 18412268298390230199
-208703 8 18335699417254912608
-20982279 24 17968678067848412699
-21267235 1 18341902917076773125
-212700 22 18336540531061541858
-21585483 132 18042118770584550842
-21792961 116 18334290968866905645
-23522609 53 17840344234517357337
-23559900 14 17913765287666631785
-23569943 247 18272931644374139267
-23576562 1 14418996118252345487
-25025965 108 18201428165241588615
-3004659 81 18335418014686711876
-3383291 50 18413392046602892682
-3986486 107 14851883626391569414
-406291 66 18412265004650967398
-439807 62 18408609183895841252
-4461854 278 17989489628455853310
-4756088 132 17479727660590543614
-54039377 194 18410577280124661758
-5470011 282 17822017553493201836
-5718773 13 18410295787899782904
-6081469 158 18113335318855142933
-6201320 221 16444732867688099146
-9962374 69 18272644701470972878
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-687.38
-31.88
-3.96
-1.41
-45.54
-0.3
-0.03
--32.73
-0.95
-5.9
-0.84
--2.92
--0.33
--0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1459.492
-
-> <PUBCHEM_SHAPE_VOLUME>
-384.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL491592.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL491592.sdf
deleted file mode 100644
index ff8c28e563ed68f7a26b1ed61cf28cb8c346efc3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL491592.sdf
+++ /dev/null
@@ -1,578 +0,0 @@
-16211077
-  -OEChem-10062122023D
-
- 54 56  0     1  0  0  0  0  0999 V2000
-   -3.5096    1.1564   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2263   -0.8072    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1368    0.6538    2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8578   -0.9934   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8212   -1.9127    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4593    2.4937   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6827   -4.1846    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7339    4.6379    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2711   -4.3452   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7496   -0.6352    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2485    3.5392    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4571    0.2948   -2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3882   -2.2924    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6307    1.4053   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8035   -0.6735    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.4073    0.5473    0.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7087    1.6878   -0.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.2740   -0.2613   -1.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -3.2370   -1.9848    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8068    2.8940    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1621   -3.0902    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5167    3.4678    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3077   -2.8801    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8466    2.9227   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8360   -1.8494    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0993   -3.7204   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0067    1.8592   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9105    3.4950    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4799   -3.5212   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2166   -1.6503    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1907    2.9814    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2869    1.3455   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0386   -2.4862    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3789    1.9066   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3405    0.5197    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7550    2.0062    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1884   -0.3881   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5665   -2.1732    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6120   -2.8124   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0512    3.6597   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9402    3.3073    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4470   -1.6518   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9257   -0.1239    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8045   -1.0981   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2070   -1.1991    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6621   -4.5237   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1701    1.4157   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7617    4.3297    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7119   -5.0009   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0311   -0.1521    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9286    4.2695    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4020    0.0632   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5909   -1.5294    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2573    1.9162   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
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-  2 15  1  0  0  0  0
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-  5 21  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 22  2  0  0  0  0
-  9 29  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 31  1  0  0  0  0
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- 12 32  1  0  0  0  0
- 12 52  1  0  0  0  0
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- 25 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 32 34  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16211077
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-214
-167
-148
-174
-189
-111
-231
-121
-57
-40
-225
-190
-218
-56
-124
-132
-4
-107
-18
-266
-77
-215
-202
-276
-152
-173
-30
-146
-230
-59
-75
-298
-260
-8
-115
-185
-118
-95
-55
-255
-98
-37
-194
-166
-50
-294
-172
-7
-33
-46
-181
-285
-70
-130
-147
-271
-81
-293
-149
-112
-122
-86
-93
-89
-178
-153
-283
-133
-208
-82
-23
-36
-16
-241
-249
-234
-60
-101
-248
-250
-45
-2
-196
-94
-96
-134
-123
-137
-240
-200
-258
-232
-87
-187
-295
-210
-72
-213
-84
-197
-267
-168
-19
-280
-151
-245
-229
-177
-108
-272
-145
-183
-199
-38
-22
-233
-29
-62
-139
-286
-58
-219
-204
-198
-48
-43
-193
-14
-203
-76
-68
-106
-292
-140
-53
-242
-110
-175
-212
-227
-13
-252
-73
-71
-205
-182
-17
-235
-195
-34
-246
-131
-9
-247
-165
-179
-188
-291
-119
-170
-113
-42
-158
-211
-128
-207
-217
-281
-136
-79
-3
-223
-47
-109
-27
-169
-31
-15
-20
-268
-135
-206
-226
-288
-164
-253
-83
-201
-186
-117
-116
-254
-261
-296
-192
-239
-52
-120
-64
-259
-5
-105
-28
-85
-66
-236
-237
-156
-97
-209
-256
-238
-74
-220
-26
-41
-99
-39
-243
-297
-277
-263
-221
-88
-100
-278
-270
-67
-127
-61
-279
-251
-90
-176
-275
-126
-44
-159
-150
-129
-262
-289
-284
-21
-24
-269
-141
-143
-184
-12
-35
-51
-160
-224
-222
-282
-264
-104
-138
-102
-144
-80
-216
-274
-114
-65
-63
-161
-103
-273
-163
-155
-244
-257
-125
-92
-54
-25
-11
-180
-228
-265
-171
-6
-290
-191
-10
-78
-32
-287
-157
-154
-91
-49
-142
-162
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 0.28
-16 0.28
-17 0.28
-18 0.56
-19 0.28
-2 -0.68
-20 0.28
-21 0.63
-22 0.63
-23 0.09
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.68
-30 0.08
-31 0.08
-32 0.08
-33 0.08
-34 0.08
-4 -0.68
-42 0.4
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.45
-5 -0.43
-50 0.45
-51 0.45
-52 0.45
-53 0.45
-54 0.45
-6 -0.43
-7 -0.57
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-5 1 15 16 17 18 rings
-6 23 25 26 29 30 33 rings
-6 24 27 28 31 32 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-196
-
-> <PUBCHEM_CONFORMER_ID>
-00F75C8500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-99.4798
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-91.433
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-1100329 8 17977951181028104573
-11513181 2 18200589203208774454
-12038231 1 16752120914248625761
-12156800 1 16903599608989272159
-12422481 6 17970882618979581680
-12539773 59 17846789520301977321
-13122387 1 18409167731439056465
-13642711 20 17403715136085507519
-14466204 15 17976533133535799960
-15320467 1 18410576158452421296
-15721738 15 15376815418235804636
-19930381 70 18337392742397427747
-20567600 299 18412543197966702346
-20764821 26 17904773523806550893
-21796203 349 17616853974870425320
-35225 105 17472101426100169133
-463206 1 18335987566088867225
-57091435 65 18410017615145988568
-6287921 2 18342166722515531482
-6433294 58 18410296869915069344
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-617.53
-8.64
-6.85
-1.43
-3.11
-0.46
--0.26
--0.45
--0.27
--4.65
-0.41
-0.34
-0.12
-0.16
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1343.224
-
-> <PUBCHEM_SHAPE_VOLUME>
-335.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL491686.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL491686.sdf
deleted file mode 100644
index 8fe6d00a18994795dc670292bfb175719bd8becb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL491686.sdf
+++ /dev/null
@@ -1,435 +0,0 @@
-44565013
-  -OEChem-10062122023D
-
- 46 50  0     0  0  0  0  0  0999 V2000
-    2.9564   -2.1809    0.8989 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7469   -0.7918   -0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2989   -1.9011   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3224    2.7122   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7934    0.3820   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9469    2.2006    1.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2261    1.6617    0.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9770   -0.3599   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3308   -2.4173    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5786   -1.7385   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0800   -2.4903    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8745   -1.8345   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8879   -1.0113    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0666   -0.3644   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3308   -3.6559    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0801   -3.7290    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8746   -4.3117    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2478   -0.6894    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6284    0.6399   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7098   -0.5611   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9859    2.7318    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2202    1.6537   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9529    3.5646    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3034    3.9443    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7788    0.3081   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9815    0.9654   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4928    1.9935   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1419    4.3446    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3368    0.9348   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8514   -0.8946   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2330   -4.1765    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0125   -4.2506    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0676   -2.5572   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8753   -5.2789    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8763   -1.1983    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0142    1.1603   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7585    3.6219   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6670    4.9550    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8290    0.5727   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4117    1.7390   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7042    1.5748    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8264    3.0175   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9569    5.4192    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9930    4.0905    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4214    4.1441    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3566    1.1031   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 13  1  0  0  0  0
-  2 10  2  0  0  0  0
-  2 14  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 20  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 15  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 18  2  0  0  0  0
- 14 19  2  0  0  0  0
- 15 17  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 36  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44565013
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-124
-42
-70
-138
-125
-24
-60
-63
-28
-81
-31
-12
-69
-137
-29
-15
-92
-84
-2
-30
-66
-75
-100
-140
-47
-82
-58
-74
-11
-133
-33
-25
-77
-7
-72
-37
-97
-131
-150
-5
-54
-101
-57
-123
-112
-141
-61
-110
-117
-46
-71
-80
-13
-127
-143
-16
-153
-98
-129
-86
-73
-36
-115
-155
-20
-67
-22
-147
-38
-48
-52
-96
-104
-4
-88
-142
-56
-55
-119
-44
-118
-68
-17
-154
-85
-91
-103
-14
-35
-136
-3
-43
-51
-95
-19
-59
-134
-128
-132
-152
-76
-78
-6
-157
-23
-111
-126
-89
-107
-144
-148
-120
-94
-135
-8
-122
-109
-102
-106
-121
-41
-62
-113
-18
-151
-90
-156
-105
-64
-65
-39
-114
-146
-139
-10
-116
-93
-130
-50
-108
-145
-34
-87
-45
-9
-79
-27
-40
-26
-83
-21
-149
-53
-32
-49
-99
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 0.33
-11 0.1
-12 -0.15
-13 0.04
-14 0.23
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.72
-21 0.37
-22 0.41
-23 -0.33
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.18
-29 0.16
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.4
-38 0.15
-39 0.15
-4 -0.58
-40 0.15
-41 0.27
-42 0.15
-46 0.15
-5 -0.62
-6 0.3
-7 -0.71
-8 -0.62
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 6 donor
-3 4 7 21 cation
-4 3 5 8 20 cation
-5 1 2 10 13 14 rings
-5 6 7 21 23 24 rings
-6 13 14 18 19 25 26 rings
-6 5 8 20 22 27 29 rings
-6 9 11 12 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-57
-
-> <PUBCHEM_CONFORMER_ID>
-02A8021500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.7972
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.894
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18338785724297394357
-10675989 125 17326609203207262845
-108634 29 18342749502976348406
-1100329 8 18411138056117898993
-12107183 9 18040986294945777066
-12788726 201 18341334384039854816
-13402501 40 18341890822416939725
-13617811 41 18263071146602658541
-14251757 5 18336272331073764842
-14394314 77 18268994189491590737
-14647877 51 18126001804877529528
-14765038 42 18057622992046696521
-14787075 74 18411696548074518077
-14790565 3 17119172028096922153
-14931854 50 18411134693501326885
-14932702 115 18194702559919859548
-15351339 4 18336821987966209899
-15420108 30 16825585888035170130
-15439362 3 18267577082391693841
-15968369 26 18125425665164496772
-16112460 7 18200606885678906825
-17492 54 18410294683660469757
-17818456 19 18336539405569048978
-19319366 153 18262795147592796319
-20531524 4 18050568748707247056
-20642791 35 18267856358967102135
-20715895 44 17611174967190623309
-20764821 26 18338516464170444793
-23559900 14 18270110343911812744
-238918 7 17335612498267809392
-3178227 256 18337408067289367073
-3493558 16 17970926663668534398
-463206 1 18411991277363203256
-474144 1 17824246129775438370
-5047190 48 16467266683003377536
-5047190 69 18341323471161348504
-508706 21 18193550301312683745
-5171179 24 17983295129640121882
-6823239 73 18271234014862043280
-7097593 13 14661880792359913585
-7226269 152 18410856560214958542
-9980921 221 18051725203760299878
-9981440 41 18187650163437518675
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565.79
-10.27
-6.06
-1.26
-2.27
-0.89
--0.1
-2
--4.97
--1.7
-3.62
-0.84
-0.46
-0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1248.162
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL491758.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL491758.sdf
deleted file mode 100644
index 64e9f5ac4fb187fb05c60c4881368347d4f4cce4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL491758.sdf
+++ /dev/null
@@ -1,311 +0,0 @@
-667926
-  -OEChem-10062122023D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -2.8011    3.2920    0.0528 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3161    0.5978    0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3032    1.4363   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0137    0.9996    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8066    3.2381   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5059   -0.7666    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2480    1.4864    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8577    0.1508    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9757    1.9149   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6949   -1.4020    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5041   -1.4809   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5488    2.8254    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0373   -0.1826   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2297   -0.7956    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8820   -2.7516    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6915   -2.8305   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4736    3.6610   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5865   -1.4568   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7789   -2.0699    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8805   -3.4657   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9572   -2.4004    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1090    1.0296    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9618    2.1467   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4839   -0.8576    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5743   -1.0339   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5374    0.5432   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3368   -0.5695    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8078   -3.2462    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9146   -3.3857   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6164    4.7260   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5041   -1.7143   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2945   -2.8020    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0269   -4.5161   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3859   -3.3919    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4  9  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 18  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 27  1  0  0  0  0
- 15 20  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-667926
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-69
-52
-2
-51
-40
-73
-66
-61
-54
-15
-32
-77
-5
-76
-74
-36
-16
-70
-11
-23
-33
-72
-12
-37
-44
-53
-75
-21
-25
-45
-50
-38
-22
-43
-67
-39
-46
-62
-71
-60
-6
-26
-24
-41
-47
-3
-58
-27
-29
-42
-64
-20
-28
-55
-63
-68
-30
-56
-49
-18
-19
-17
-31
-14
-48
-13
-65
-7
-59
-57
-8
-4
-10
-9
-34
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.19
-10 -0.15
-11 -0.15
-12 0.19
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 -0.15
-22 0.4
-23 0.4
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.62
-5 -0.62
-6 0.1
-7 0.41
-8 0.1
-9 0.72
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 donor
-1 3 donor
-4 3 4 5 9 cation
-6 4 5 7 9 12 17 rings
-6 6 10 11 15 16 20 rings
-6 8 13 14 18 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-000A311600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.6322
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18266181630447331486
-107951 10 17172385186618425657
-11014199 57 18267868465672898306
-12107183 9 18269291187339471851
-12403259 327 14835577962608053558
-12553582 1 18338230574009811562
-12788726 201 18334577902024857018
-12990986 174 18410004400080563522
-13533116 47 17764590211588935271
-13631057 29 18412830201009155332
-13785724 45 18268732639321742535
-138480 1 15600608897533099583
-14178342 30 18264468621627980754
-14251757 5 18124894369283051510
-14790565 3 17978797805003110841
-14844126 61 18264198115639217066
-14863182 85 17688310509409965972
-14866123 147 18268431235690763363
-15006816 218 16970544413865344132
-15042514 8 18265901258955144297
-15352361 1 18411136982508216518
-16752209 62 18267850701687577315
-17818456 19 17916323769645922915
-19591789 44 17546447778108343387
-19930381 70 17688871256087369027
-20028762 73 18129091218336043413
-20291156 8 18411138081977594298
-20645477 70 17687169199524247751
-21478907 32 18410292527956061401
-21634736 98 18334300872803144142
-2255824 54 17472415929581328445
-23184049 29 18411698802879723980
-23379529 103 18199764557125585070
-23728640 28 18122058702386364097
-238 59 17183336760301590531
-3091708 16 9279081555287984249
-314173 41 18265901447833887759
-6443956 14 18119807169055946885
-7097593 13 18053668263543595639
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-404.97
-7.77
-5.15
-0.81
-3.51
-2.99
-0.02
--7.55
--0.09
--3.02
--0.45
-0.19
--0.34
--0.67
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-881.86
-
-> <PUBCHEM_SHAPE_VOLUME>
-217.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL492251.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL492251.sdf
deleted file mode 100644
index bde296d4a3c636b652b3367cd38217d279e88893..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL492251.sdf
+++ /dev/null
@@ -1,332 +0,0 @@
-24770517
-  -OEChem-10062122023D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    4.5010   -0.7278   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9469   -2.8994    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6880    1.0198   -1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1286   -3.2365   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6543    3.9533    1.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1157    3.6866   -1.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0124   -1.4431    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5587   -0.0832   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2387    2.0017   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2607   -2.2449   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9186    1.7915    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1448   -0.3413    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7030    0.5799    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8247   -0.9006   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6823   -1.9988   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7611   -1.9878    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9500    3.1866    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7373    0.5030   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4367   -3.0896    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4250   -0.5102    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3192    2.7893    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4935   -0.6642   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2154   -1.7543    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1810   -1.6772    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4660    4.1220    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1454    3.4627   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7202    0.4296   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5984   -3.9669    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9487    0.2878    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2953    1.1262   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3653   -0.6938   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8888   -2.6347   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8019   -1.6149    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4861   -3.9669   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9095    1.3801   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1084   -3.7809    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6246   -0.4651    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2132    2.6892    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9088   -2.4831    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9740    5.0678    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8558    0.6491   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0235    1.2906   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5566    0.2025   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2810   -4.7961    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5840   -4.3329    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7512   -3.6918    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 21  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6 26  3  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 21  1  0  0  0  0
- 12 29  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 26  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  2  0  0  0  0
- 23 24  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 27 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24770517
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-66
-26
-32
-3
-41
-23
-71
-33
-72
-45
-64
-30
-44
-70
-13
-57
-37
-10
-40
-28
-19
-67
-22
-18
-52
-61
-54
-48
-21
-49
-5
-36
-60
-38
-69
-25
-65
-63
-56
-47
-29
-17
-4
-59
-58
-11
-62
-20
-68
-53
-15
-43
-51
-46
-14
-55
-1
-24
-50
-16
-2
-34
-27
-9
-39
-31
-35
-8
-12
-42
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.36
-10 -0.15
-12 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.07
-18 -0.15
-19 -0.3
-2 -0.36
-20 -0.15
-21 0.16
-22 0.08
-23 0.08
-24 -0.15
-25 0.16
-26 0.48
-27 0.28
-28 0.28
-29 0.15
-3 -0.6
-30 0.4
-31 0.15
-32 0.15
-33 0.15
-34 0.27
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.03
-40 0.15
-5 -0.62
-6 -0.56
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 4 7 10 16 19 rings
-6 13 18 20 22 23 24 rings
-6 5 9 11 17 21 25 rings
-6 7 8 10 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0179F7D500000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.6709
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.993
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 14039051951027948044
-11421498 54 18262252113323287190
-114674 6 18048029967447128666
-11578080 2 17630863036971722849
-12156800 1 16457205649424283227
-12160290 23 18056472842364162100
-12553582 1 18341891939251153966
-12714826 92 18201160962129095484
-12788726 201 18268150855318627363
-13911987 19 17681861801204433668
-14251757 5 18339366236419262773
-14844126 61 17910927202820025010
-14863182 85 17758957408332827812
-14866123 147 18049150078444801315
-1813 80 18057905695104063118
-21033650 10 16696957415910487800
-21133410 230 16760055080829772023
-23559900 14 15939180860593010883
-23598288 3 18268714909247709014
-23728640 28 17693643832199079130
-3383291 50 17691956073519490947
-340366 18 17683815302512221502
-352729 6 17982734069430106540
-3737641 26 18335996332154418170
-4409770 3 18268158547885045333
-44802255 64 17102281377593438998
-5309563 4 18338515364854560911
-59444896 2 17330055385965261621
-6287921 2 17257381163308590683
-7097593 13 17912650399865466555
-86090 222 17389387331381561019
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-544.56
-8.2
-5.88
-1.83
-0.91
-3.84
--0.48
--9.55
--1.61
--1.66
-1.91
-0.28
--0.05
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1210.49
-
-> <PUBCHEM_SHAPE_VOLUME>
-288.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL493169.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL493169.sdf
deleted file mode 100644
index 3ea9653385e4b68b6100e41dd1dfdd9104101f2c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL493169.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-44219632
-  -OEChem-10062122023D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-    3.5659   -3.5585    0.1633 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0806   -2.5012    2.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4922   -3.1492    0.6733 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4169   -2.9331    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0236    0.3791   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0254    2.1052    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8415    1.0748   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6952    4.0719    0.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7877    3.2854    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6456   -0.9439   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8120   -1.5903   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2114   -1.8110    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9283   -2.0471   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3921   -2.2711    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1242    1.3284   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6419    2.6599    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3871    3.3552    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3388    2.1145    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7626    3.6203    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1430    0.9898   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0571   -0.2198    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0041    1.1115   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8323   -1.3078   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7793    0.0236   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6936   -1.1861   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7429   -2.6004    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8124   -0.8572   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4378   -2.4629   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2225   -0.8980   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4855   -1.2911    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6984   -2.7004   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4385   -1.1868   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6812   -2.5900   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0295   -2.9751    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8269   -1.4207    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1866   -3.2197    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0147    0.5620   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7114    2.8108    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0954    4.5921    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3927   -0.3238    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0815    2.0467   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4495    0.1182   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3061   -2.0210   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 18  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 38  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44219632
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-46
-39
-29
-11
-32
-47
-40
-7
-55
-22
-13
-54
-31
-17
-49
-18
-5
-34
-45
-43
-53
-21
-15
-50
-51
-33
-28
-42
-6
-20
-37
-41
-48
-30
-24
-38
-12
-35
-9
-19
-44
-27
-2
-16
-8
-52
-36
-26
-23
-25
-4
-10
-14
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.34
-10 0.37
-13 0.27
-14 0.27
-15 0.49
-16 -0.14
-17 0.14
-18 0.13
-19 -0.11
-2 -0.34
-20 0.05
-21 -0.15
-22 -0.15
-23 -0.14
-24 -0.15
-25 -0.15
-26 1.16
-3 -0.34
-36 0.36
-37 0.4
-38 0.15
-39 0.15
-4 -0.9
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.82
-6 0.51
-7 -0.65
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 cation
-1 4 donor
-1 5 donor
-3 5 7 15 cation
-3 6 8 17 cation
-3 6 9 18 cation
-5 6 8 9 17 18 rings
-6 20 21 22 23 24 25 rings
-6 4 10 11 12 13 14 rings
-6 6 7 15 16 17 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A2BCF000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.275
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.363
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18268437840923268302
-1100329 8 18266171726516387153
-114674 6 18050287269203090377
-11578080 2 17489582389919791841
-12156800 1 14532039932197787284
-12553582 1 18412547574321884713
-12788726 201 18269000778065705377
-13140716 1 18339921494133502370
-13402501 40 17686344573844438555
-13533116 47 17840877592609455299
-13631057 29 18412270532257943084
-138480 1 14593211008326807107
-14863182 85 17834114521370807229
-14866123 147 18197221343806395073
-14931854 50 18334582364474843902
-15003188 105 18193825162056167934
-15403338 16 15583450022571424921
-15635459 17 18046623679601471739
-19026451 147 18267563866571238431
-19930381 70 18121777494236241531
-20600515 1 17031851176396063240
-20645477 70 17983571090274489885
-20775530 9 18333729091838072495
-21279426 13 18337663214269092317
-21315764 21 17097754786842440271
-229767 44 16894816649967493250
-23559900 14 18116989095242850101
-23728640 28 17836084468376597721
-238 59 18117003380072019770
-312425 83 16878215390302869727
-345986 75 17988650743969430371
-4017518 198 16755206148145460822
-463206 1 18264770960901466451
-5309563 4 18195817481916602135
-57527585 21 15648210428191832478
-58807428 26 17191234024164552857
-70251023 43 18200605803146395335
-86090 222 17319585978301039467
-9795274 37 18333447655399945139
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-483.36
-8.3
-5.51
-1.32
-4.88
-2.49
-0.18
--8.09
-2.15
--0.45
--2.32
--0.52
--0.69
--0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1057.178
-
-> <PUBCHEM_SHAPE_VOLUME>
-262.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL493937.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL493937.sdf
deleted file mode 100644
index 978762161f59afef7d81a2514479f7c1439d9a69..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL493937.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-24811794
-  -OEChem-10062122023D
-
- 47 49  0     1  0  0  0  0  0999 V2000
-    3.6403   -3.9189    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6290   -2.8828    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1901    0.3508   -0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5208   -2.7268   -0.8604 N   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.9536    1.1489   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7420    3.2788    1.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0300   -1.2551    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3163    0.0706    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1056   -2.4774    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1213   -0.3153   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5326   -1.7200   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2245    1.2884    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9085   -4.0591   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6117    2.3347    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0840    2.0933    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2737    1.9419   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4712    3.1394    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9980    0.7957    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8642    2.9435   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3128    0.6511   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1789    2.7989   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9033    1.6527   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0683   -0.5438    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5327   -1.7218    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4109   -2.8676    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7613   -1.4019    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6222   -1.1975   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9668    0.0475    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0579    0.8747    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3309   -2.4045    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7316   -3.3402    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4875    0.2637   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1056   -0.3396   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1528   -2.0053   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6719   -1.7122   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5228   -4.2848   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6514   -4.8325   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0848   -4.1506   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6249    2.4905    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2173    3.9040    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5217    0.0419    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3155    3.8425   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6382    3.5780   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9265    1.5574   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1493   -0.4536   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4643   -1.8862    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1776   -4.7101    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 47  1  0  0  0  0
-  2 25  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 14  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  2  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 17 40  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 41  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24811794
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-103
-124
-42
-179
-93
-163
-138
-28
-115
-105
-146
-96
-132
-155
-148
-55
-62
-60
-80
-88
-152
-174
-37
-141
-58
-109
-111
-129
-50
-7
-178
-36
-71
-26
-114
-106
-101
-45
-139
-74
-134
-136
-171
-67
-44
-116
-57
-91
-157
-153
-87
-81
-107
-82
-77
-94
-64
-41
-92
-83
-162
-154
-19
-118
-176
-127
-38
-102
-149
-126
-76
-6
-95
-120
-164
-160
-32
-52
-173
-143
-84
-175
-11
-40
-161
-104
-21
-16
-169
-68
-113
-75
-140
-39
-145
-135
-79
-23
-33
-46
-121
-35
-167
-24
-180
-18
-168
-137
-20
-30
-8
-131
-112
-17
-98
-110
-3
-156
-49
-70
-123
-128
-108
-130
-142
-25
-15
-144
-31
-13
-61
-14
-51
-12
-89
-59
-72
-66
-27
-159
-170
-177
-97
-86
-29
-47
-5
-99
-34
-65
-182
-147
-2
-85
-22
-69
-181
-78
-119
-133
-4
-9
-150
-48
-117
-73
-158
-56
-43
-53
-166
-172
-151
-63
-54
-90
-165
-10
-122
-100
-125
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.65
-10 0.37
-11 0.27
-12 0.41
-13 0.27
-14 0.16
-15 0.31
-17 0.16
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.03
-21 -0.15
-22 -0.15
-23 -0.18
-24 -0.14
-25 0.71
-3 -0.84
-39 0.15
-4 -0.81
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.5
-5 -0.62
-6 -0.62
-8 0.37
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 6 acceptor
-3 1 2 25 anion
-3 3 5 12 cation
-6 16 18 19 20 21 22 rings
-6 5 6 12 14 15 17 rings
-7 3 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-017A991200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.9863
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.727
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18194691359087821518
-10319688 45 17975687295903831546
-10622 236 18335976480794353698
-10928967 22 18054235598484819439
-114674 6 17117751995737881919
-12107183 9 18193846950957997537
-12174731 88 17757540859795348010
-12553582 1 17987521570923227813
-12788726 201 18129962146770809089
-12969540 37 18051966219338329801
-13009979 54 18270123409813711336
-14117953 113 17978508629022451101
-14480069 147 18187373150646732011
-15099037 8 18410014308216823832
-15250474 111 18339359794000149255
-15403338 16 18335696144348194535
-15537594 2 18124894587998763901
-16728300 4 18336846203914965483
-17492 89 18408325475430570290
-19141452 34 17905609896179729960
-19319366 153 17905889536941038020
-20775530 9 18336535045791815942
-21049683 118 15477361542979171849
-21054139 6 18265340693378959948
-21421861 104 18340225027914519623
-21703447 108 17053009405910967571
-229767 44 17836082273664140306
-235170 7 17096918273220734613
-23598288 3 18202562895326235933
-3246872 21 18336259038409317394
-345986 75 17988372584559571339
-3680242 22 18339935865458350979
-3729539 64 18339060680442190951
-4017518 198 17480291271603905142
-463206 1 18267025152996669994
-56633871 153 17833275216230764850
-7808743 9 8214131967476896732
-88748 71 18335140894769428875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-11
-5.51
-1.29
-1.24
-3.39
-0.17
-9.95
--0.41
-2.53
--1.01
--0.16
--0.23
--3.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1026.379
-
-> <PUBCHEM_SHAPE_VOLUME>
-265.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL494221.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL494221.sdf
deleted file mode 100644
index 1f81810e315c0fd1b6146b7b906584a6a6a70952..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL494221.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-44219633
-  -OEChem-10062122023D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -0.0460   -4.7929   -0.3458 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7364   -3.7186   -2.1056 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9854   -2.9952   -1.0030 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5305   -1.2925    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6178    2.7152   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3845    1.5898    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7281    1.6929   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7313    2.5031   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8555    1.1674   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3866    1.5427    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5515    0.6485   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7423    1.9724    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7954   -0.1255   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4423   -0.5533   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6314    0.7682    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2792    2.7022   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4031    3.9873   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4519    2.8085   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7348    3.9966   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6495    0.6997    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3191   -0.6549    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4770   -1.4154   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8395   -1.2025    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1553   -2.7236    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5177   -2.5107    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6757   -3.2713    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2571   -3.5381   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8690    0.9791    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9882    1.2256   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5790    0.2901   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5986    2.5562    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2564    2.6331    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3618    0.4054   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9390   -1.2223    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5911   -1.1468   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6152    1.1052    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2082    0.1846    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1380    3.5621   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3891   -1.0027    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1969    4.8736   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2630    4.9016   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0700   -0.9999   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4958   -0.6225    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9226   -2.9370    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4378   -4.2882    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7 18  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 18  2  0  0  0  0
-  9 20  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 36  1  0  0  0  0
- 15 37  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 40  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 27  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44219633
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-84
-68
-23
-60
-75
-55
-20
-71
-28
-15
-72
-82
-59
-77
-21
-8
-43
-22
-6
-66
-87
-70
-83
-56
-37
-58
-18
-44
-69
-30
-31
-74
-49
-25
-79
-2
-11
-24
-12
-85
-52
-48
-67
-86
-45
-76
-47
-9
-3
-41
-32
-81
-57
-27
-38
-14
-54
-13
-63
-73
-36
-29
-42
-65
-64
-61
-19
-50
-16
-39
-33
-5
-80
-26
-62
-53
-40
-4
-17
-78
-46
-34
-51
-7
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.34
-10 0.37
-13 0.28
-16 0.49
-17 -0.14
-18 0.14
-19 -0.11
-2 -0.34
-20 0.13
-21 0.05
-22 -0.15
-23 -0.15
-24 -0.14
-25 -0.15
-26 -0.15
-27 1.16
-3 -0.34
-38 0.4
-39 0.4
-4 -0.68
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.82
-6 -0.65
-7 0.51
-8 -0.34
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 4 acceptor
-1 4 donor
-1 5 donor
-3 5 6 16 cation
-3 7 8 18 cation
-3 7 9 20 cation
-5 7 8 9 18 20 rings
-6 10 11 12 13 14 15 rings
-6 21 22 23 24 25 26 rings
-6 6 7 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A2BCF100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.54
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-53.361
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10483366 6 18198036240889628591
-107951 10 17822292336399207859
-11014199 57 17691124155781726142
-11370993 70 18267579118194713716
-11720765 8 16835970208581912047
-12156800 1 15870042345277851281
-12403259 327 16483344661378724371
-12422481 6 18121248551981356075
-12553582 1 17760935442857410980
-13122387 1 17329715319070065806
-13140716 1 18337964479358532361
-13402501 40 18339928091282429252
-13726171 33 17976581387425325132
-138480 1 17114660714406334054
-14251757 5 18337125513927510484
-14647877 51 17691406313584598254
-14725015 67 18047187453887881795
-14844126 61 18264190560907606080
-14931854 50 16752137411181100367
-15927050 60 17691400815921237285
-16719943 64 18264203604855204226
-19026451 147 16900443435509304702
-19930381 70 17978790112657797437
-20028762 73 18342178921319741949
-20531524 4 18051434897735015022
-21133410 52 16324831553996558480
-21344244 246 18194947558012904653
-21795232 338 18051376676129340954
-21796203 349 17395608398193674704
-23559900 14 17404010428029179756
-23728640 28 18338506542980334665
-238918 7 18270398270445911982
-3027735 51 18196369226126248873
-3298306 158 18050843317244508260
-373842 8 17544470852741260850
-5265222 85 18265344923879678316
-5309563 4 17181944774338496082
-532947 4 17761488097774581141
-70634741 139 17765764245499577950
-7097593 13 17619643809173407921
-9709674 26 18410288155379342880
-9981440 41 18265612087397461723
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-503.05
-7.74
-6.37
-1.29
-10.82
-0.37
--0.16
-1.51
--2.49
--4.25
-2.04
--0.48
-1.16
-1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1098.638
-
-> <PUBCHEM_SHAPE_VOLUME>
-274.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL495727.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL495727.sdf
deleted file mode 100644
index 60ff8ce4faa2e6cbf568bf938ad07c048af8b191..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL495727.sdf
+++ /dev/null
@@ -1,457 +0,0 @@
-135398495
-  -OEChem-10062122023D
-
- 51 55  0     0  0  0  0  0  0999 V2000
-    7.6644   -0.4248   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1065    0.6425   -0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3141   -1.4886    0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5295   -0.3039    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8010    0.2871    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4806    1.6195    0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7828   -0.2064    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8682    3.2314   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0641    3.7985   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5889   -2.1432    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1773   -2.5672   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6986   -3.6031   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1616   -0.1091   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9100    0.0228    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5301   -1.2772   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7807   -0.8171    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6744    0.5445   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3268   -0.7248   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2936   -0.7065    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3468    0.5886    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7291    0.5480    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2508    1.5416   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5341   -0.5402    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5043   -1.8571    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9253    1.8812    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7787    1.0947    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1181   -1.7924    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9047    2.7614   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2806   -1.7781    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5933   -2.4136   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2461   -2.4546   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4453   -4.1898    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7940   -4.1451   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4938   -2.0553    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4148   -0.8681    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9183    0.7936    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5103   -1.4863   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9793   -2.2241   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0788   -1.8452    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0043   -0.2224    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7187    0.7317   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2530    1.4875   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8593    0.1749   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3789   -1.4724   -2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1365   -0.4584    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3273    1.4517    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9575   -2.8261    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7408    2.5913    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5132   -2.6921    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9555    2.9538   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0556    3.8354   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 45  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 51  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 24  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 47  1  0  0  0  0
- 25 26  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135398495
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-106
-112
-77
-86
-70
-76
-119
-54
-117
-100
-27
-91
-114
-22
-104
-96
-87
-33
-107
-85
-24
-66
-118
-11
-80
-47
-110
-89
-45
-55
-101
-103
-94
-111
-50
-92
-84
-61
-49
-93
-44
-95
-99
-74
-105
-81
-51
-10
-56
-59
-78
-53
-48
-88
-115
-30
-63
-35
-38
-82
-90
-43
-21
-109
-75
-16
-68
-37
-39
-58
-19
-64
-102
-34
-108
-4
-83
-15
-46
-31
-52
-42
-41
-6
-98
-72
-60
-28
-17
-113
-8
-62
-79
-36
-40
-23
-12
-65
-69
-57
-67
-29
-26
-116
-32
-20
-73
-18
-97
-71
-3
-25
-14
-5
-2
-13
-7
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.05
-11 -0.2
-12 -0.2
-13 0.69
-14 0.27
-15 0.27
-16 0.41
-17 0.28
-18 0.28
-19 -0.14
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.06
-23 0.23
-24 -0.15
-25 -0.15
-26 0.19
-27 -0.15
-28 0.14
-29 0.1
-3 -0.58
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-34 0.37
-4 -0.81
-45 0.37
-46 0.15
-47 0.15
-48 0.27
-49 0.15
-5 -0.49
-50 0.15
-51 0.27
-6 0.03
-7 -0.57
-8 0.3
-9 -0.71
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 5 donor
-1 6 donor
-1 8 donor
-1 9 acceptor
-3 6 7 26 cation
-5 6 7 20 23 26 rings
-5 8 9 22 25 28 rings
-6 1 4 14 15 17 18 rings
-6 19 20 21 23 24 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812045F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.6476
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.125
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18337667650901847169
-10591671 39 18409169900782597822
-10595046 47 18187643553408438210
-10815517 723 17702368732297596183
-11315621 246 18411981343287717391
-11497681 19 18200312246489880389
-117089 54 18192435393272735203
-11761917 116 18338514256811131407
-11828042 200 18117004470736023299
-11963148 33 18411408514578446175
-11973863 73 14261083004784232478
-12107183 9 10952046753906579202
-12124843 1 17822557366585458623
-12645989 146 18196368337685521967
-13422730 43 18334285475561523442
-13540713 5 17824812360914971379
-1361 4 18340769252080478326
-13631057 29 18410006633352482465
-13668630 136 17846503629835259022
-13673619 4 18131631218569880033
-13690498 29 18342172267661098229
-13782708 43 17988920072098125739
-14068700 675 18334010618649997757
-14117953 113 18342446081287078311
-14347424 109 9871459899706042638
-14528608 73 18187651246185637776
-1454969 45 18186801383235811970
-14556957 393 17023191496204774981
-14747282 305 16559032679856506815
-14767858 380 18040436602891110114
-14856354 85 18337113457754513071
-14931854 50 18040703789213662923
-14955137 171 17704349974397864385
-15021287 119 14476956787726536659
-15250474 111 17971738996408371419
-15350500 55 13190635983510136542
-15361156 5 18187370905048528081
-15392192 29 18335430097532054667
-15400415 2 17689704269690724897
-15461852 350 18409735037396657798
-1577012 14 17895197641523871608
-16087824 20 18263919944637711845
-16989713 51 18342730832674528063
-16991971 28 18339922744518118567
-16992752 21 18410014351614558533
-16993089 31 16988857046350895556
-18608769 82 18342170098755588346
-18681886 176 18335415798694376176
-19427546 20 18261670373188976949
-20105231 36 18201445774164215063
-21054139 6 18186800266502299202
-21133410 32 15503517022329102475
-21150785 3 18113058242404782620
-21223535 225 14996552946795109159
-21267235 1 18338234968626297947
-21344244 246 17970352739678838093
-21362857 166 18411140208778191270
-21774942 28 13334997383963454087
-21796203 349 18045812163311908915
-2297311 6 18272370849824205825
-2303208 19 17703785895236704768
-23081809 10 17749391404416771144
-23424782 7 18273214227319952472
-23522609 53 18116734923310462504
-23559900 14 18337655448378345145
-23569943 247 17840320917651284842
-24771750 20 18055914544963460440
-249057 25 17531523184115774664
-255183 451 18341891956747651229
-2747138 104 18338515343394769787
-3004659 81 17968083258111743217
-335352 9 18336538349565906045
-3472631 163 17968674769982876636
-34797466 226 18060701693941026520
-397638 26 9295293837318408183
-4258327 124 16081670957830148766
-4339292 15 18201990032361708191
-437795 160 18337095814598060626
-4461854 278 18058738034667364911
-44880168 125 17346874568148428783
-46194498 28 18131350821989091560
-49967989 163 18041574623185853683
-5028188 123 18202010931619660220
-504579 68 18334570222834270037
-5381727 24 18334010598198359402
-54039377 194 18260554467997969299
-550186 72 18187645752237359524
-6058803 2 17608358056606125992
-6673363 416 18411428332390642804
-6898599 12 18044651997655617549
-7237137 82 18261109625836106829
-9980921 7 16227188079519279134
-999808 66 17346601876247261111
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-529.62
-22.31
-3.43
-1.27
-6.81
-1.24
--0.44
--14.22
--9.82
--8.93
--0.53
-2.42
--0.56
--0.48
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1151.546
-
-> <PUBCHEM_SHAPE_VOLUME>
-291.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL495729.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL495729.sdf
deleted file mode 100644
index 47d532eca0627a54f6e63579c9c2e661475a7914..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL495729.sdf
+++ /dev/null
@@ -1,362 +0,0 @@
-10479082
-  -OEChem-10062122023D
-
- 61 65  0     0  0  0  0  0  0999 V2000
-   -3.5503   -2.0394   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2872    1.5119    1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6441    0.9597    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0127    2.1822   -0.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8127   -0.4753   -0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6479    1.2659   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7415    1.9146   -0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4333    0.3006    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.9610    1.2304    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0983   -0.1716    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7035    1.9479    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3723    1.0804   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4207    0.0618    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1338    0.1697   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7526    2.2523   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7854    1.2828   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7337   -1.4480    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1559   -0.8767   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0356   -0.8131    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6534   -1.2677   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6111   -2.8177    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5927   -0.6670   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7327   -0.7011   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7933   -2.6256    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5899   -0.3094    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3476   -3.4066    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9841   -0.0858   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5385    0.4177   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8413    0.3058    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8111   -3.6864    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1704   -1.2300   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8327    1.0544   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4873    2.0370    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2981    2.6463    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2679    0.8621    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.1119   -0.5287    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.3974    0.6436   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.7223    1.9235    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4177   -0.4136    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2385   -1.0550    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8099    2.2514   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4990    2.8336    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6795   -0.8145    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5347    3.1356   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8135    1.4143   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6807    0.4019   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6096    0.5130   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0607   -0.3882    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7329   -3.1547    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2344   -4.4724    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5249   -0.0007   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2405    0.6856    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4595   -3.6731   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3807   -3.3629    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5292   -4.7314    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8467   -1.0518   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0121   -2.3112   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2243   -0.7348   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7592    3.4756    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5380    1.9094    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2377    3.0349    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 32  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 32  2  0  0  0  0
-  7 33  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 43  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 25  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 30  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 31  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 29  2  0  0  0  0
- 25 48  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 32  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 31 58  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 34 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10479082
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-17
-20
-19
-26
-8
-31
-29
-10
-24
-11
-15
-32
-6
-22
-16
-27
-1
-30
-21
-7
-28
-18
-9
-12
-5
-14
-13
-2
-4
-25
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.37
-11 0.37
-12 0.41
-13 -0.15
-14 0.09
-15 0.16
-16 -0.15
-18 0.54
-2 -0.28
-20 0.12
-21 -0.14
-22 -0.15
-23 -0.14
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.05
-29 -0.15
-3 -0.84
-30 0.14
-31 0.14
-32 0.43
-33 0.3
-34 0.18
-4 -0.62
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.55
-50 0.15
-51 0.15
-52 0.15
-6 -0.34
-7 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 5 donor
-3 3 4 12 cation
-5 2 6 7 32 33 rings
-5 3 8 9 10 11 rings
-6 17 20 21 22 24 26 rings
-6 19 23 25 27 28 29 rings
-6 4 12 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009FE5EA00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.2658
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.599
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113900455500655939
-10029044 110 17632576084930939936
-10055352 69 18201434818440523745
-10369192 42 18343300362559908543
-10666366 153 10447929443522197419
-10930396 42 16805602582370610717
-11115154 58 15410899560819643826
-11135609 201 18410855447713076939
-11408170 108 12179837278410030081
-11408170 132 13686299062703983674
-11409948 41 15266519344378729748
-11409948 8 18261120703785430251
-11607047 141 18262231128994242306
-11607047 74 9294987091593346226
-11828042 206 12535345684000845082
-12098696 120 18410295804419944260
-12592606 108 9727631700869618949
-12838862 33 18260257552128260357
-13008946 119 18341887533052708226
-13008946 335 17822012004280151802
-14040221 8 13830142676372152547
-14294032 229 18340485677081089591
-14359421 15 11599733860910414804
-14461889 52 17822020783340666163
-14617042 71 18342179955964372369
-15152005 77 11747202563898766832
-15183329 4 11743834747625388719
-15188451 53 11674879987494707935
-15347590 135 17603865581572091497
-1577012 14 18412818101374678206
-15840311 113 18259987046756700250
-16126227 98 18410856568820743295
-16991971 28 9727637224208007178
-1768 4 18341896299217680257
-18603816 31 12324250499025499817
-18608769 82 18334860528791092539
-19302320 297 18113620123065075580
-19304671 126 17988650662085690974
-20156587 128 15410348667345732520
-2026 5 7853586711524971848
-20505436 4 18272927228399134599
-21033648 29 18339068406934810088
-21130935 74 18115876184061149619
-21304304 249 8574709109087693192
-22149856 69 18043548114351981281
-23559900 14 10591172736263317967
-23576562 1 14332542576023277649
-23729398 52 18123472679305947634
-24771293 8 18408320008390766567
-25242607 90 7997969046608154604
-25269216 80 17060043892469369239
-2851757 41 8502374459674179465
-3146122 72 16415186936896668312
-3711267 37 18130798862424997545
-3918712 181 18412255121499268048
-4073 2 18260270737873648435
-4093350 32 17489309646679762415
-4112364 45 18339919321160470302
-4339292 15 9295300430752460160
-44280117 145 17986950954764653775
-4516262 110 18340761555994280743
-504579 68 14692854700380911385
-5104073 3 17970906657964278131
-5372103 7 17775286097441682028
-5470011 282 14045739370291209960
-5718773 13 9511462234275317878
-5758199 1 18410854364911507823
-59682541 35 18041002847601360433
-6081469 158 9511463316264412745
-9663363 56 10015581680039258934
-9962374 69 11314321571540389314
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-663.06
-32.63
-3.29
-1.45
-21.39
-1.97
--0.25
--34.22
-10.8
--3.39
-0.48
--1.01
--0.39
-2.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1460.28
-
-> <PUBCHEM_SHAPE_VOLUME>
-359.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL497151.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL497151.sdf
deleted file mode 100644
index feb14260e3b805d923dc3c2f258cbb5686ceb55d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL497151.sdf
+++ /dev/null
@@ -1,290 +0,0 @@
-136027078
-  -OEChem-10062122023D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    6.6563   -2.3999   -1.4701 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4801    2.0112   -0.7428 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6756    0.1305    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6950   -1.0358   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4447   -3.1135    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2405    3.4276   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7235   -1.5773    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7996    0.0578   -0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2868    1.1301    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8258    2.2547   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4869    0.4342   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2644    0.0870    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0621    1.1777    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6867   -0.3361   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0528    3.3946   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7609    2.3447    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7773   -0.4288    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7455   -0.6991   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9206   -0.7235    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9813   -2.0242    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8568   -1.2641   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0321   -1.2887    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0001   -1.5591   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0560   -0.8716    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4377    4.2826   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8016    2.4549    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9756   -2.0945    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8621   -0.4962   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9506   -0.5146    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8097   -1.4702   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9127   -1.5103    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 20  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 15  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 15  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 14  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 16  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 29  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 30  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-136027078
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-14
-27
-6
-24
-30
-13
-23
-11
-35
-3
-20
-8
-22
-10
-36
-4
-29
-7
-5
-2
-9
-12
-21
-19
-34
-33
-16
-15
-31
-32
-28
-18
-17
-25
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.08
-10 0.04
-11 -0.05
-12 -0.15
-13 0.08
-14 0.59
-15 0.16
-16 0.16
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.78
-21 -0.15
-22 -0.15
-23 0.08
-24 0.15
-25 0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.17
-30 0.15
-31 0.15
-4 -0.09
-5 -0.57
-6 -0.62
-7 -0.49
-8 -0.51
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 hydrophobe
-1 3 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-5 2 9 10 11 12 rings
-5 4 7 8 14 20 rings
-6 17 18 19 21 22 23 rings
-6 6 9 10 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081B9BC600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.3561
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.737
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10692045 39 9295020024969581156
-12107183 9 18340496582561541897
-12363563 72 18409453574307797432
-12403259 118 11383533616653588674
-12553582 1 18261395511817655131
-13009979 54 18201450176837814921
-13103583 49 14764336133531124662
-13402501 40 18201441354706268566
-13533116 47 18126004004448995667
-13540713 4 18338496608679748601
-13631057 29 18339646612633509774
-13673619 4 17846782863224169530
-13690498 29 18186524280731104973
-13740256 8 18411138034627062736
-13757389 114 17977956682813282548
-13782708 43 17845374345990599022
-13955234 65 18054509385332952977
-14123256 34 18411426115258849499
-14251740 57 18269552908991265939
-14251764 30 18341335517864346062
-14739800 52 8286208205999629094
-14790565 3 17401763021767682457
-14848178 96 8934732110034020135
-14866123 147 18195810674641137225
-15324884 4 17770750491760616248
-15342816 4 18261387824195414554
-15352361 1 18410007732510779467
-15461852 350 18265625291445864750
-17138139 8 17821725040060676770
-17492 89 18267304429704375419
-1813 80 18411702084150452468
-18222031 100 18412823590421549066
-193927 3 18343021103422370555
-19784866 240 18272093794495008107
-19784866 34 8646775486623624997
-20374829 77 18335978701429121475
-20388580 30 18408324410368650340
-20403669 9 18411696582508349311
-20621476 21 18202286875021599726
-20645477 70 18191581055071734689
-20693207 138 17822843295125633157
-20775438 99 17831852821742011011
-20871999 31 18260832536152666044
-21307412 95 18411975833209102519
-21344244 246 18263094365554109020
-22182313 1 18265307621371358788
-22950370 63 18410016519887221097
-23379529 103 18338802328830935979
-23424784 1240 17610349607974097211
-23557571 272 18056197973637846940
-23559900 14 18337099172877447857
-255183 451 18337676437777363135
-2838139 119 13912322352685546526
-3004659 81 18114183029762420358
-329604 57 18335424565017552148
-335352 9 18336259056110828477
-3421961 26 18339920531960932625
-437815 12 18201996599646050805
-465052 167 18271812357867411935
-621550 5 18060133198794599056
-6669772 16 17980770655924362772
-6823239 73 18336254721549531321
-7970288 3 18411136913794501830
-8217 86 18412550890638121614
-9709674 26 17971751327538760339
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456.56
-14.08
-3.63
-1.2
-4.73
-1.62
-0.05
--17.32
--3.4
--2.71
--0.54
-1.56
--0.21
-1.77
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-988.198
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL497563.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL497563.sdf
deleted file mode 100644
index 5199aa6933ebef5bbf90c0dd0040504a98a37f45..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL497563.sdf
+++ /dev/null
@@ -1,330 +0,0 @@
-9864418
-  -OEChem-10062122023D
-
- 53 57  0     0  0  0  0  0  0999 V2000
-   -2.3694    0.2038    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2233   -0.1254   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7960   -1.5590    0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6115   -1.2465   -0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6426   -0.1480    1.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6913   -2.6822    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1654   -4.0744    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7825   -3.6153   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8018   -0.4664   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2857   -1.9083   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9598    0.5191   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5465   -2.2051   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1934    0.1246   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5719   -0.1257    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3020    0.2276    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1229   -0.3307   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5718    0.4273    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1053    0.7080   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6729    0.4050   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3837    0.9730   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7786    1.3583   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2309    0.7994    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7550    0.3617   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3219    0.7800   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1547    2.7018   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4803    2.0513   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5050    3.0482   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1381    3.7980   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6104   -2.4643    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7265   -4.7748    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0930   -4.2253    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1233   -3.4578   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7589   -4.0054   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5261   -0.3887   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4933   -2.0747    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4965   -2.6179   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6498    1.5345   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2228    0.5524    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9133   -1.6761    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9022   -3.2141   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3210   -2.1944   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9953    0.2338   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0186    0.8052   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8531   -1.3147    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2067    0.2593   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2950    0.9432    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4376   -0.6785   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1698    0.9187   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5272    2.3416   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8156    4.0895   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5409    3.7515    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4778    3.7369   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6085    4.7874   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 16  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 14  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 29  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 45  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 49  1  0  0  0  0
- 27 50  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 28 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9864418
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-22
-32
-28
-30
-10
-25
-17
-6
-31
-23
-7
-9
-15
-5
-21
-26
-16
-4
-11
-18
-19
-29
-12
-2
-27
-24
-8
-13
-3
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.02
-12 0.27
-13 0.27
-14 0.11
-16 0.54
-17 0.14
-18 0.09
-19 -0.15
-2 -0.57
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.14
-26 -0.15
-27 -0.15
-28 0.14
-29 0.1
-3 -0.58
-30 0.1
-31 0.1
-32 0.1
-33 0.1
-39 0.37
-4 -0.9
-44 0.36
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.41
-50 0.15
-6 0.05
-7 -0.2
-8 -0.2
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 1 5 14 15 17 rings
-6 15 17 19 20 22 24 rings
-6 18 21 23 25 26 27 rings
-6 4 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009684E200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.8755
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.77
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10066227 49 18410852171122911695
-10693767 8 18409161087225584754
-10906281 52 13046215027974460381
-10951579 204 17095795500002903837
-117089 54 18055080861472320278
-11719270 70 17632580461476091319
-12107183 9 18197789795085954537
-12166972 35 18059578044022508641
-12236239 1 17917719040652590217
-13533116 47 18412825810993546176
-1361 2 18409729543554023842
-1361 4 18267301131148893423
-13782708 43 18186799167054026799
-13911852 28 18337955580592080366
-13914758 101 18341052922286097945
-15183329 4 18334292076604691889
-15475509 35 18060128852203266794
-15475509 8 16950282863039891173
-15629462 23 18196077851498237565
-17492 89 18121218680927046382
-1813 80 18271822176985687404
-19301676 85 18261960634936293194
-19841028 212 18411978023431848642
-20028762 73 18200876176065968102
-20505436 4 17486768847576825044
-21133410 58 18408595964024298063
-21279426 13 18041551430435950877
-21307412 95 17603878770936902123
-21344244 78 18059564798744119592
-21585483 132 18198885050581222447
-21641784 216 14924213894506724079
-221357 26 18187361038802235052
-2215653 11 17894349994571565849
-23524908 199 18335968806621115783
-23536379 177 18339359768931802893
-23559900 14 18337386141048667657
-23569914 152 17540498394195996543
-23569943 247 18041835091883390171
-3004659 81 18341331179572427665
-3014965 18 18409727365767493669
-345986 75 17988927726447526064
-34797466 226 16660648483416615100
-3886686 26 16408467537170158726
-404807 14 18050291358065392203
-4073 2 17971192762240415987
-4403749 210 17615972553483155312
-46194498 28 17530969107538420084
-474113 269 17774714265337734983
-513532 50 18262223526031528064
-5309563 4 18266178323618133498
-531348 171 18412261723701797463
-57816373 69 17917710167688026502
-5951187 136 10665523881471047042
-59682541 52 18333729139172143285
-6695519 79 17332547055232577193
-70251023 43 18336261259123037504
-7970288 3 18339360752289942194
-9555976 147 17345482491979789387
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-549.55
-19.04
-3.95
-1.2
-16.84
-1.7
-0.42
-16.52
--3.97
--8.82
--0.27
-1.02
-0.07
--0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1202.373
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL50.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL50.sdf
deleted file mode 100644
index ba4fe3b660ac4e4d0430ad68e17c7355253b4698..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL50.sdf
+++ /dev/null
@@ -1,252 +0,0 @@
-5280343
-  -OEChem-10062122023D
-
- 32 34  0     0  0  0  0  0  0999 V2000
-   -0.3256   -0.8658   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7320    2.6650   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4111    1.7247    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0405    2.8247    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5541   -3.0185    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7260   -0.5543    2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9621   -0.7455   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3363    0.4858    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6894   -0.7456   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4417    0.2883   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8880    0.0180   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0582    1.5360   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5283    1.7149    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7304    0.5474    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4335   -1.9257   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8256   -1.8685    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6365   -0.1435    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4724   -0.6343    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5093   -0.0766   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0054   -0.3998    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8783   -0.3325   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6263   -0.4943   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9319   -2.8883   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1602   -0.0715    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5576   -0.5880    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9395    0.0465   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3560   -0.4053   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6675    2.4118   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7963    2.4741    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4988   -2.7937    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6637   -0.3751    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2712   -1.1700    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 15  2  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 26  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 27  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5280343
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.16
-10 0.05
-11 0.03
-12 0.09
-13 0.47
-14 0.08
-15 -0.15
-16 0.08
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.53
-20 0.08
-21 -0.15
-22 0.08
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-31 0.45
-32 0.45
-4 -0.57
-5 -0.53
-6 -0.53
-7 -0.53
-8 0.09
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-6 1 8 9 10 12 13 rings
-6 11 17 19 20 21 22 rings
-6 8 9 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-435
-
-> <PUBCHEM_CONFORMER_ID>
-0050925700000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.9013
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.781
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18187366532376097179
-10319926 262 18198887155530876618
-10411042 1 18267306624464364199
-10616163 171 18411422791027885687
-11045977 3 17988636389587437640
-11046707 91 18409731781088721831
-11132069 177 18342179934140791333
-11370993 144 16773248296511877579
-11552529 35 14260485002790182821
-12107183 9 17540809500193799274
-12236239 1 17821733810620706086
-12363563 72 18339368581624426103
-12553582 1 18408889555155666595
-13140716 1 18340771541661452937
-13288520 33 18411422821308590263
-13675066 3 17775002409702089546
-14386348 63 17846783983788497886
-15042514 8 18410580587265310395
-15099037 37 18343299271068437565
-15196674 1 18411421755945834109
-16752209 62 18334289868595986291
-16945 1 18411422778686062261
-17349148 13 17748826302436736570
-17804303 29 18413671322582201833
-1813 80 17458069226905034038
-18186145 218 12612750207294412564
-18222031 100 18270959167125326031
-18681886 176 18336270124256880678
-19141452 34 17775287205258622471
-200 152 16660645137605500828
-20028762 73 17986393510885979071
-21033648 29 17131540674461138658
-21065201 7 18342460283973285510
-21267235 1 18337399322303363739
-21728266 224 18261944198090091298
-2297311 6 18342468031962295414
-23366157 5 17970912403723827780
-23402539 116 18410573976646049422
-23557571 272 18129948871279935700
-23559900 14 18200040530026961414
-25147074 1 18264788703960466501
-2838139 119 14691740792871930569
-3004659 81 18186521037688015310
-312423 11 18190191263647082733
-335352 9 18410856577895734581
-474 4 17096946861146042884
-5104073 3 18340771541286848633
-573450 72 18260825981905919954
-59755656 215 18268151959405414926
-602551 16 18413105061377832954
-67856867 119 18188777270541336308
-7495541 125 18131914871464346032
-77492 1 17676776383674054532
-7970288 3 18338799051639604983
-9709674 26 18121220046008890539
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.66
-10.99
-2.34
-1.06
-6.01
-0.56
-0.11
--4.89
-0.67
--3.56
-0.02
-1.76
--0.17
--0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-923.873
-
-> <PUBCHEM_SHAPE_VOLUME>
-216
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL504075.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL504075.sdf
deleted file mode 100644
index dfc938d106f94217fb6cd70f026bad6ee4b29200..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL504075.sdf
+++ /dev/null
@@ -1,360 +0,0 @@
-25218459
-  -OEChem-10062122023D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    1.5044   -3.5532   -0.1495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6087   -0.4236    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0100    0.6275    0.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6455    1.2133   -0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8686   -1.3856    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1862   -2.3343   -0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8682    1.2272    1.4130 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.8828    1.7622    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5897    1.2410    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3865    2.2798    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3321    1.7417   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2539    2.7840   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0391    2.7636   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3321    3.2848   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9882   -0.6405    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6015   -0.1144   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2056    0.1959    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4016   -0.6480    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7406   -0.9448    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1404    0.1221   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1264   -1.1065   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2793   -0.7083   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4793   -0.1749   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5964   -1.5162    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9284   -2.6135   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0667   -3.0795   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3899    0.4610    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3592    0.4512    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9543    3.0723    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5566    2.7501    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0534    1.8185    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7471    1.2523    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2572    3.2009   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6689    3.1629   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6215    4.0797   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2418    1.6863   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9916   -0.8330    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5493    0.4975   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0338   -0.5183   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3199   -0.9392   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8969   -0.0001   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4959   -2.6060    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3125   -1.1164    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6514   -1.2657    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1246   -4.0649   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 26  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 33  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25218459
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-90
-30
-24
-46
-47
-37
-40
-79
-14
-63
-44
-76
-74
-67
-17
-51
-91
-88
-43
-82
-53
-72
-42
-84
-59
-68
-89
-78
-13
-92
-15
-73
-4
-85
-33
-35
-10
-86
-54
-27
-36
-25
-38
-3
-19
-77
-52
-58
-32
-11
-12
-62
-29
-57
-56
-26
-66
-2
-70
-61
-8
-22
-16
-87
-48
-81
-49
-34
-31
-50
-45
-65
-80
-55
-39
-18
-28
-23
-71
-41
-83
-69
-7
-5
-60
-21
-75
-64
-6
-9
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.18
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.41
-16 0.09
-17 0.54
-18 -0.15
-19 -0.14
-2 -0.57
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.15
-24 0.14
-25 0.49
-26 0.16
-28 0.15
-3 -0.87
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.55
-40 0.15
-41 0.15
-45 0.15
-5 -0.62
-6 -0.62
-7 0.51
-8 -0.14
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-6 16 18 19 20 22 23 rings
-6 5 6 15 21 25 26 rings
-6 8 9 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0180CD9B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-85.8923
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.675
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10316853 100 18334584584994398147
-10816530 23 17694490847121273816
-10904742 38 13048237167191945598
-10981352 41 17825122647624840139
-114674 6 18410284809757769882
-12107183 9 17629493999187643713
-12596602 18 16773791536907915707
-12778500 126 17489035885437831451
-13150687 139 18044112344353753596
-13402501 40 18335422352772408034
-13533116 47 18131350838488219329
-13583140 156 17560219384638181593
-1361 2 18410851088094762167
-13631057 29 18194686956857333654
-13955234 65 18269275836272021072
-14251740 57 18338239361829137547
-14840074 17 18130785642520428559
-14863182 85 18338514261427488044
-15142526 21 16624868334887221016
-15664445 248 17968092019566108236
-17492 54 17896906377240816300
-17818456 19 17916313727759696881
-193927 3 18333731321211058961
-1979834 28 18338510962449441488
-20645477 70 18115025319909371537
-20775530 9 18268988696412288110
-21033650 10 16444189690598342037
-21285901 2 18113606872489288428
-21682296 61 18409452484172431983
-22182313 1 18191000383566668981
-22224240 67 18058152007933075552
-23559900 14 18334013925790223949
-239999 70 17895187865556119352
-338550 245 18195242445608621047
-3421961 26 18411700984765321252
-345986 75 17703222906254298523
-3737641 26 18127136268996646166
-46194498 28 17894914069848916140
-463206 1 18200023075016372903
-5207 123 18335980891788959877
-5309563 4 18337953389662933030
-5326457 24 18057308682377317511
-6823239 73 18040434416615470449
-7808743 9 12102692351512474240
-86090 222 18335423473574399450
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-511.14
-14.42
-3.97
-1.61
-19.7
-0.64
-0.48
-9.66
-1.32
--6.32
--1.1
-0.47
--0.7
-2.6
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1092.784
-
-> <PUBCHEM_SHAPE_VOLUME>
-283
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL504547.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL504547.sdf
deleted file mode 100644
index 6bc7d334d5688602d3072c5e9eddd84611430a50..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL504547.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-135863110
-  -OEChem-10062122023D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -0.9074    3.9159   -0.7383 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1898   -3.2757    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8376    1.1669   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6496    0.2137    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7742    0.4280    1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4305   -1.3720    0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7733   -1.2988   -0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3256    0.3467   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1750   -1.1212   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5601    0.8875    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6638   -1.5234   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1462   -0.4106    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2280   -1.9006    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3262   -2.1225   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6892   -0.0195    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2861    1.2395   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7470    2.2721    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1479   -0.4441   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9344   -1.7980   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3891    0.1124   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4209   -2.0465    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6622   -1.4902    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4277    0.1490    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4721    2.6215   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6994    3.1366    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7790    1.4573    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6004   -0.5693    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1412    1.4453    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2642   -3.1343   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2571   -2.2363   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3217    0.8941   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6982    2.6923    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5539   -0.0380   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0511   -2.7853   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1812   -2.0208    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0546   -2.8849    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2331   -1.9104    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8615    4.2080    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1258    2.3068    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8510   -1.5915    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0691   -3.5924    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8598    2.1909    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1755    1.3863   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 41  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 19  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 22  1  0  0  0  0
- 12 23  1  0  0  0  0
- 14 29  1  0  0  0  0
- 14 30  1  0  0  0  0
- 16 24  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 25  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 27  2  0  0  0  0
- 24 25  1  0  0  0  0
- 25 38  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 39  1  0  0  0  0
- 27 40  1  0  0  0  0
- 28 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135863110
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-78
-34
-79
-18
-87
-74
-33
-49
-11
-92
-44
-85
-6
-84
-69
-43
-8
-72
-50
-83
-39
-5
-46
-7
-13
-64
-77
-91
-41
-61
-58
-17
-40
-89
-54
-27
-65
-32
-75
-52
-70
-30
-24
-62
-23
-22
-37
-31
-90
-15
-76
-82
-2
-67
-45
-42
-88
-25
-73
-47
-53
-86
-48
-57
-3
-26
-16
-60
-80
-36
-10
-55
-51
-9
-68
-21
-14
-56
-35
-4
-63
-29
-71
-12
-19
-59
-38
-20
-66
-81
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 0.09
-11 -0.14
-12 0.05
-13 0.19
-14 0.39
-15 0.54
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.38
-2 -0.53
-20 0.08
-21 -0.15
-22 -0.15
-23 -0.05
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.01
-28 -0.01
-3 -0.53
-31 0.15
-32 0.15
-33 0.15
-34 0.06
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.28
-40 0.15
-41 0.45
-42 0.15
-43 0.45
-5 -0.57
-6 -0.54
-7 -0.7
-8 0.03
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-5 4 23 26 27 28 rings
-6 11 12 18 20 21 22 rings
-6 6 8 9 10 13 15 rings
-6 8 10 16 17 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08191B4600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.0802
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18409450284457904850
-100830 39 18410852128046176808
-10087517 78 18410851079272088909
-10290309 65 18267586814882019167
-10369192 42 17275105054450675118
-10554248 39 15769782351729425396
-10939801 23 18337392768473836324
-11135609 187 18120367654727749989
-12107183 9 17757825633063952514
-12596602 18 17604141545767729176
-12633257 1 16587749746030603786
-12838862 33 18409441463529021685
-13402501 40 18272367568537828544
-13726171 33 18271528576477797145
-13911987 19 16845569803690287335
-14394314 77 18339644443559572073
-14395042 24 18335431192811622353
-14849402 71 17969508285380195892
-14933364 13 18342739620335974578
-15419008 145 18262503811924692248
-15439362 3 9724593750506857555
-15510800 12 12830034545042591176
-15961568 22 18411138026174538372
-16110190 28 18412265059921371165
-17686467 74 17842825887794420555
-18336668 15 18113620105784700461
-19377110 9 18040433287234237274
-19611394 137 18116162232291749067
-20511986 3 17968929795669983985
-21302155 148 18412547578522146917
-21756936 100 18272641381477674966
-22956985 138 17179410387795655331
-23559900 14 17839467687405011887
-24771293 8 18201444645700392545
-25019877 29 17560806571413444727
-2838139 119 18059845186993324444
-392239 28 18409736191804123369
-4144715 1 18336837385545908842
-469060 322 18338250330938163713
-474144 1 17823721804299730797
-5104073 3 18262800648944509098
-7808743 9 18343576352536697594
-9981440 41 18334583421258604331
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-554.72
-18.36
-3.79
-1.07
-18.42
-2.34
--0.18
-2.57
-7.44
--4.29
--0.49
-0.74
-0.16
-0.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1209.887
-
-> <PUBCHEM_SHAPE_VOLUME>
-307.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL504950.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL504950.sdf
deleted file mode 100644
index 9733e1abcb6e61fd73e566740ac57bdffc157359..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL504950.sdf
+++ /dev/null
@@ -1,218 +0,0 @@
-695484
-  -OEChem-10062122023D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -0.4247    2.0226    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1770    1.4854   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5285   -1.6996    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5919   -0.4372    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6286    1.9414   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5690   -0.3595    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8586   -0.5147    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6282   -1.2923    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9237    0.9843    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5256    0.7099    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9380   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1438    0.5436   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4099   -2.7724   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9156    0.7281    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5490    1.0531    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8650   -1.5689    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7800   -1.5094   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8557   -3.0703   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3527   -3.3299    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8448   -3.0729    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0786    0.7072    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0816    0.7038   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5713    2.1480   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4310   -2.4937    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1344    2.8233   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6393    1.9197   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 10  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 12  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 14  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  2  0  0  0  0
-  7 10  2  0  0  0  0
-  8 11  2  0  0  0  0
-  8 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-695484
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.08
-10 0.04
-11 -0.15
-12 0.17
-13 0.14
-14 0.41
-15 0.14
-16 0.47
-17 0.15
-2 -0.57
-24 0.15
-25 0.4
-26 0.4
-3 -0.57
-4 -0.62
-5 -0.9
-7 0.26
-8 -0.14
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 5 donor
-3 3 4 16 cation
-3 4 5 14 cation
-5 1 6 7 9 10 rings
-6 2 6 8 9 11 12 rings
-6 3 4 7 10 14 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000A9CBC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.7715
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.794
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18336535084314458130
-10411042 1 16969423505439240230
-10608611 8 18410853256878835521
-10616163 171 18410577322367745255
-10967382 1 18338517413336851655
-10980938 120 18409731733622574530
-11132069 177 18410289220567577408
-11471102 20 18410569552776980300
-11806522 49 18267018543210572575
-12382932 28 18412263917380429627
-13140716 1 18337668624936420082
-13214271 11 18341045298064773020
-13221675 6 18411138047533070150
-13380535 21 18410581651747280247
-13380535 76 18408321103132984730
-13897977 150 18410852127397141941
-14144814 61 18410575067662557937
-14325111 11 18410856559645252704
-15196674 1 18410856542523269382
-15219456 202 18411139108368951759
-15442244 35 18123470466721374850
-15536298 74 18342740685187027662
-16945 1 18338517417763746208
-18186145 218 18265052444531532165
-19107657 46 18410573993762491374
-193761 8 18122626050644759014
-200 152 18130497635114354735
-20201158 50 18409166618900251387
-20510252 161 18272374195424245209
-20645477 70 18199746955779322135
-21267235 1 18410302440139447151
-21501502 16 18410288077816184675
-2334 1 18338799051543418570
-23366157 5 17969226642625265034
-23402539 116 18342450496022256572
-23402655 69 18342166740265151941
-23463225 33 18335419080043718916
-23559900 14 18270114583772092238
-238 59 16165207148124572629
-2748010 2 18338517563666001334
-2871803 45 18338510954044110055
-3312278 4 18413110562835209241
-335352 9 18194683661772976734
-34934 24 18410567362486109949
-43471831 8 18408037416701862370
-4990 188 18059306409131598284
-5104073 3 18409730638347821226
-528886 8 18411414042421629122
-53812653 166 18342454867850674888
-7364860 26 18269556035927995326
-8809292 202 18261397732310894266
-9709674 26 18411423903392818727
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.2
-6.51
-2.44
-0.6
-0.94
-0.73
-0
--1.58
-0
--0.12
-0
-0.03
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-687.39
-
-> <PUBCHEM_SHAPE_VOLUME>
-173.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL505637.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL505637.sdf
deleted file mode 100644
index c6b0beabbc66b320ccff926639ee13cd29815d58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL505637.sdf
+++ /dev/null
@@ -1,577 +0,0 @@
-15282555
-  -OEChem-10062122023D
-
- 80 83  0     0  0  0  0  0  0999 V2000
-    1.1811   -4.1766   -4.3089 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0209    4.1828   -4.3497 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6716    4.0360    0.9472 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5557   -4.0325    0.9918 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.5621   -1.1132   -4.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4103    1.1197   -4.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8634   -1.7135    1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8103    1.7403    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1203   -4.6192    2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1158    4.6444    2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9522    2.5127   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9205   -2.5203   -1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0320   -2.3024    2.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9692    2.2940    2.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5412   -4.6304    1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5616    4.6517    1.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1037   -0.7037   -2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2029    0.7129   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4155   -2.5406   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4874    2.5511   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1033   -1.1811   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1757    1.1917   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4951   -3.0564   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5276    3.0632   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5835   -1.5855   -3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4579    1.5934   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7282   -3.4224   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8264    3.4317   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2712   -2.9449   -3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1462    2.9528   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9489   -3.4590    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9502    3.4730    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3951   -0.4115    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2820    0.3800    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2102   -1.3431    3.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1053    1.3284    3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2721    0.3750    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1804   -0.4001    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8824   -2.3809    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8407    2.3925    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6442    1.6206    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5342   -1.6361    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7872   -0.1440    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7339    0.1152    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5314    2.3472    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4412   -2.3567    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6746    0.5827   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6412   -0.6055   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0466    1.8282   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9947   -1.8415   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6404   -0.4976   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6911    0.5088   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9799   -3.9315   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2811   -2.3058   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0296    3.9374   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3123    2.3158   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9746   -4.4817   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0716    4.4912   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3255   -0.9940    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4995    0.2778    4.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2214    0.9485    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3543   -0.3139    4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3757   -1.9146    4.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2894   -0.7632    3.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2555    1.8941    4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1729    0.7619    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7847   -2.9623    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7359    2.9431    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2421    2.0187    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1022   -2.0314    3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2813   -1.1119    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2427    1.0754    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9298   -1.8626   -4.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7621    1.8683   -4.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0798    0.1646   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0762   -0.1902   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8495   -5.5441    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8637    5.5746    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3575    1.9864   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3510   -1.9973   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 29  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 46  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 73  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 74  1  0  0  0  0
-  7 39  2  0  0  0  0
-  8 40  2  0  0  0  0
-  9 15  1  0  0  0  0
-  9 77  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 78  1  0  0  0  0
- 11 49  1  0  0  0  0
- 11 79  1  0  0  0  0
- 12 50  1  0  0  0  0
- 12 80  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 39  1  0  0  0  0
- 13 67  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 68  1  0  0  0  0
- 15 31  2  0  0  0  0
- 16 32  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 22  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 51  1  0  0  0  0
- 22 52  1  0  0  0  0
- 23 31  1  0  0  0  0
- 23 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 24 32  1  0  0  0  0
- 24 55  1  0  0  0  0
- 24 56  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 30  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 57  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 58  1  0  0  0  0
- 31 39  1  0  0  0  0
- 32 40  1  0  0  0  0
- 33 35  1  0  0  0  0
- 33 37  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 35 63  1  0  0  0  0
- 35 64  1  0  0  0  0
- 36 65  1  0  0  0  0
- 36 66  1  0  0  0  0
- 37 41  2  0  0  0  0
- 37 43  1  0  0  0  0
- 38 42  2  0  0  0  0
- 38 44  1  0  0  0  0
- 41 45  1  0  0  0  0
- 41 69  1  0  0  0  0
- 42 46  1  0  0  0  0
- 42 70  1  0  0  0  0
- 43 47  2  0  0  0  0
- 43 71  1  0  0  0  0
- 44 48  2  0  0  0  0
- 44 72  1  0  0  0  0
- 45 49  2  0  0  0  0
- 46 50  2  0  0  0  0
- 47 49  1  0  0  0  0
- 47 75  1  0  0  0  0
- 48 50  1  0  0  0  0
- 48 76  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-15282555
-
-> <PUBCHEM_CONFORMER_RMSD>
-2.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-163
-133
-147
-124
-159
-138
-2
-208
-25
-9
-56
-196
-210
-151
-185
-55
-132
-101
-112
-72
-136
-232
-57
-22
-202
-236
-122
-105
-211
-110
-186
-144
-214
-209
-16
-116
-118
-220
-93
-169
-235
-39
-205
-150
-90
-62
-131
-4
-204
-146
-230
-223
-200
-17
-184
-139
-109
-224
-195
-140
-98
-229
-79
-189
-171
-37
-199
-47
-81
-3
-50
-153
-192
-148
-75
-190
-5
-174
-193
-143
-162
-35
-176
-28
-120
-27
-178
-227
-142
-128
-194
-43
-157
-24
-222
-123
-182
-197
-217
-129
-97
-85
-198
-213
-54
-225
-104
-161
-76
-95
-183
-19
-107
-96
-126
-218
-7
-141
-152
-38
-177
-73
-219
-172
-165
-207
-228
-173
-114
-191
-115
-158
-77
-203
-145
-52
-188
-155
-53
-84
-88
-168
-119
-113
-201
-58
-89
-30
-130
-63
-206
-125
-48
-212
-106
-36
-59
-127
-181
-103
-156
-87
-111
-86
-135
-121
-100
-71
-221
-170
-13
-187
-233
-65
-175
-231
-80
-99
-160
-78
-149
-66
-180
-26
-33
-216
-166
-134
-82
-117
-83
-137
-234
-8
-94
-215
-92
-108
-91
-23
-226
-154
-67
-34
-6
-164
-68
-51
-167
-70
-40
-102
-12
-42
-64
-11
-179
-32
-18
-69
-44
-49
-60
-46
-41
-29
-45
-20
-74
-21
-15
-31
-10
-14
-61
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-66
-1 -0.11
-10 -0.34
-11 -0.53
-12 -0.53
-13 -0.73
-14 -0.73
-15 -0.51
-16 -0.51
-19 -0.14
-2 -0.11
-20 -0.14
-21 -0.15
-22 -0.15
-23 0.2
-24 0.2
-25 0.08
-26 0.08
-27 -0.15
-28 -0.15
-29 0.11
-3 -0.11
-30 0.11
-31 0.39
-32 0.39
-33 0.14
-34 0.14
-35 0.3
-36 0.3
-37 -0.14
-38 -0.14
-39 0.63
-4 -0.11
-40 0.63
-41 -0.15
-42 -0.15
-43 -0.15
-44 -0.15
-45 0.11
-46 0.11
-47 -0.15
-48 -0.15
-49 0.08
-5 -0.53
-50 0.08
-51 0.15
-52 0.15
-57 0.15
-58 0.15
-6 -0.53
-67 0.37
-68 0.37
-69 0.15
-7 -0.57
-70 0.15
-71 0.15
-72 0.15
-73 0.45
-74 0.45
-75 0.15
-76 0.15
-77 0.4
-78 0.4
-79 0.45
-8 -0.57
-80 0.45
-9 -0.34
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-15
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-20
-1 1 hydrophobe
-1 10 anion
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 acceptor
-1 16 acceptor
-1 2 hydrophobe
-1 3 hydrophobe
-1 4 hydrophobe
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-1 9 anion
-6 17 19 21 25 27 29 rings
-6 18 20 22 26 28 30 rings
-6 37 41 43 45 47 49 rings
-6 38 42 44 46 48 50 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-50
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-610
-
-> <PUBCHEM_CONFORMER_ID>
-00E9317B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-116.7709
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-101.501
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 16683469615839307246
-12156800 1 17684410215264132074
-15219648 60 17474424694586962715
-15446458 163 17900012398473323470
-17974551 9 18338516451248340364
-20764821 26 17702123541156582769
-3493558 16 17130966725370954351
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-985.87
-8.32
-7.19
-5.95
-0.66
-0.15
-3.43
--0.2
--6.72
-0.01
-0.36
--0.32
-0.18
-4.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2062.142
-
-> <PUBCHEM_SHAPE_VOLUME>
-571.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL505896.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL505896.sdf
deleted file mode 100644
index ca9c87c709f1bc635c11e5059799aa46fface89c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL505896.sdf
+++ /dev/null
@@ -1,697 +0,0 @@
-11650194
-  -OEChem-10062122023D
-
- 80 85  0     0  0  0  0  0  0999 V2000
-   -1.0968    4.0826   -1.9816 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4639   -5.2328    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9671    0.2415   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1731   -0.3791   -2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1674    2.6378   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8560    1.9692    2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2062   -3.1204    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7145    0.6315    1.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9389    3.4621    1.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8527   -0.4945   -0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5183   -3.9549   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4322   -3.8891    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4681   -2.6114   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2109   -4.4837   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1036   -4.4206    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1261   -1.6709    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2248   -0.4896    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7578    0.8813   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8691    0.5661   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4375    1.8506    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3180    2.2086   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2229    2.5296    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6473    1.2296   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0951    2.8918   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3509   -0.1839    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7069   -0.7467    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8921    0.8278    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5673    1.3023   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4670    1.2033    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7996    3.8531    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0775    2.1935   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2302   -1.5952    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6228    0.0200   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4538    2.4907   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4257    0.5630    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7476    4.0985    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3381    0.9328    3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1990    2.9400   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1709    1.0120   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9427   -2.9576    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0023   -1.0190   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1956   -0.6357   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4303   -3.7488   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4900   -1.8103   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2039   -3.1752   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1550   -4.7998   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2948   -3.3701   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8573   -3.2787    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1118   -4.7296    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1599   -3.4315   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2916   -2.0758   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5088   -3.6704    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7264   -5.1529   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2767   -5.0443    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4309   -3.6061    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4583   -2.1787    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0395   -1.2851    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2976   -0.8200    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7489    0.1706    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1511    2.0926    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9154    1.0224   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6309   -1.3379    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4022    0.0746    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8697    4.4107    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2421   -0.2840   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3340    3.0786   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4983   -0.3662    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5733    4.8412    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5272   -0.0024    3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7064    1.5715    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2905    1.4415    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7075    0.4205   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3394   -3.4156    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2301    0.0434   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2703   -1.0358   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6041   -1.4142   -3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0205    0.2448   -3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2070   -4.8115   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0918   -1.3636   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5832   -3.7911   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 38  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 29  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 22  2  0  0  0  0
-  9 36  1  0  0  0  0
- 10 25  2  0  0  0  0
- 10 33  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 46  1  0  0  0  0
- 11 47  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 48  1  0  0  0  0
- 12 49  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 50  1  0  0  0  0
- 13 51  1  0  0  0  0
- 14 52  1  0  0  0  0
- 14 53  1  0  0  0  0
- 15 54  1  0  0  0  0
- 15 55  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 56  1  0  0  0  0
- 16 57  1  0  0  0  0
- 17 58  1  0  0  0  0
- 17 59  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 23  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 60  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 24  2  0  0  0  0
- 23 61  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 62  1  0  0  0  0
- 26 63  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 33  2  0  0  0  0
- 28 34  2  0  0  0  0
- 28 35  1  0  0  0  0
- 30 36  2  0  0  0  0
- 30 64  1  0  0  0  0
- 31 38  2  0  0  0  0
- 31 39  1  0  0  0  0
- 32 40  2  0  0  0  0
- 32 41  1  0  0  0  0
- 33 65  1  0  0  0  0
- 34 38  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 39  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
- 39 72  1  0  0  0  0
- 40 43  1  0  0  0  0
- 40 73  1  0  0  0  0
- 41 44  2  0  0  0  0
- 41 74  1  0  0  0  0
- 42 75  1  0  0  0  0
- 42 76  1  0  0  0  0
- 42 77  1  0  0  0  0
- 43 45  2  0  0  0  0
- 43 78  1  0  0  0  0
- 44 45  1  0  0  0  0
- 44 79  1  0  0  0  0
- 45 80  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11650194
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-284
-192
-313
-91
-82
-169
-102
-304
-350
-318
-333
-328
-351
-142
-52
-271
-258
-54
-83
-231
-296
-325
-279
-228
-49
-156
-165
-334
-187
-307
-262
-213
-5
-265
-40
-335
-257
-128
-70
-302
-198
-175
-218
-358
-212
-300
-190
-126
-275
-191
-285
-182
-7
-322
-310
-196
-250
-171
-261
-90
-236
-62
-110
-305
-214
-131
-337
-117
-69
-132
-113
-210
-255
-194
-146
-185
-253
-287
-226
-349
-332
-308
-221
-357
-67
-205
-281
-173
-98
-209
-123
-73
-272
-184
-297
-240
-96
-153
-291
-229
-356
-43
-320
-197
-114
-254
-204
-178
-108
-116
-252
-87
-75
-294
-166
-174
-289
-177
-239
-201
-152
-299
-232
-109
-256
-63
-193
-316
-33
-269
-317
-249
-345
-16
-267
-14
-144
-111
-348
-101
-157
-301
-314
-137
-172
-242
-81
-119
-56
-288
-12
-309
-276
-136
-176
-200
-66
-227
-280
-21
-339
-336
-138
-247
-282
-224
-293
-27
-208
-72
-77
-266
-158
-31
-53
-233
-162
-353
-248
-260
-89
-326
-167
-237
-61
-104
-97
-222
-207
-161
-216
-148
-306
-13
-139
-64
-331
-277
-343
-251
-121
-95
-315
-264
-244
-311
-147
-159
-129
-298
-230
-319
-112
-28
-2
-149
-290
-268
-324
-170
-29
-155
-274
-94
-51
-189
-107
-71
-35
-9
-347
-217
-295
-122
-235
-133
-340
-115
-219
-278
-283
-327
-188
-36
-163
-206
-151
-105
-143
-303
-20
-270
-342
-292
-118
-243
-211
-168
-103
-338
-220
-223
-160
-341
-259
-60
-38
-246
-273
-99
-181
-26
-4
-80
-88
-321
-330
-140
-47
-37
-164
-84
-134
-183
-127
-141
-25
-100
-22
-154
-225
-263
-202
-85
-10
-19
-145
-355
-135
-195
-23
-215
-179
-32
-329
-286
-24
-45
-352
-150
-41
-238
-312
-106
-8
-346
-48
-130
-199
-44
-18
-17
-74
-58
-203
-245
-92
-360
-359
-68
-39
-234
-354
-11
-59
-3
-65
-344
-120
-79
-30
-125
-57
-15
-46
-124
-6
-241
-86
-180
-34
-42
-55
-186
-50
-76
-93
-323
-78
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.19
-10 -0.62
-11 0.27
-12 0.27
-13 0.27
-14 0.28
-15 0.28
-17 0.28
-18 0.08
-19 0.08
-2 -0.56
-20 -0.15
-22 0.31
-23 -0.15
-24 0.08
-25 0.45
-26 0.2
-27 -0.01
-28 0.03
-29 0.62
-3 -0.36
-30 -0.15
-31 0.08
-32 -0.14
-33 0.02
-34 -0.15
-35 -0.15
-36 0.16
-37 0.3
-38 0.19
-39 -0.15
-4 -0.36
-40 -0.15
-41 -0.15
-42 0.28
-43 -0.15
-44 -0.15
-45 -0.15
-5 -0.17
-6 -0.57
-60 0.15
-61 0.15
-64 0.15
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-7 -0.81
-72 0.15
-73 0.15
-74 0.15
-78 0.15
-79 0.15
-8 -0.42
-80 0.15
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 9 acceptor
-6 18 19 20 21 22 23 rings
-6 2 7 11 12 14 15 rings
-6 28 31 34 35 38 39 rings
-6 32 40 41 43 44 45 rings
-6 8 10 25 27 29 33 rings
-6 9 21 22 24 30 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00B1C49200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-155.3631
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.014
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11408170 108 18408606977073935595
-11534866 41 18341042021943846912
-117089 54 18335988550100432602
-12539765 74 10665214948309665337
-13782708 43 18335140856447617252
-14400156 188 18272087202564253324
-18738133 686 18131071536981803983
-19841028 212 18410570691677062847
-21987483 16 17914050061198707777
-23569943 247 18336830788734209259
-4112364 45 15051728733341590760
-50009960 94 18336263453302991783
-6201320 82 10375288081972720450
-6201460 15 17538841387498052370
-9555976 147 17488475078895117993
-9689198 14 8357998671196171965
-9831232 110 18335140920803256661
-9962374 69 18337106877769423068
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-869.53
-31.2
-6.73
-2.25
-47.9
-5.14
-0.1
-37.32
-0.12
--9.8
-1.04
-1.26
--0.16
--4.28
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1904.208
-
-> <PUBCHEM_SHAPE_VOLUME>
-473
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL507058.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL507058.sdf
deleted file mode 100644
index e73661b12bb4b8c4a854fcfd99231726da9084b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL507058.sdf
+++ /dev/null
@@ -1,242 +0,0 @@
-24899917
-  -OEChem-10062122023D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -0.3786    2.6568    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2801   -2.6614    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3971    2.0157   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7771   -2.3503   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1595   -0.3864    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0765    2.9473   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9795   -0.2914    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4990   -0.2676    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6972    0.7021    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2456    0.9155   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9541    1.8342    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7120   -1.3102   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2227   -1.4631    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0988    0.6592    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6506    0.8849   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6330    2.2405   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6195   -1.4872    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1067   -1.3465   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7995   -0.3637    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3329   -0.3131   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7060   -2.6153    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6325    2.4740    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1832    1.4877    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1887   -2.0840   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6954   -2.3997    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6404    1.4352    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4167   -0.2653   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8351    2.8063   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1347   -2.9397   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4650    0.3735    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0647   -3.6361    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1012   -1.9999    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0842   -2.3010   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 22  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 18  1  0  0  0  0
- 12 24  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 20  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 19  2  0  0  0  0
- 20 27  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24899917
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.43
-10 0.09
-11 0.42
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.08
-16 0.63
-17 0.08
-18 0.08
-19 0.08
-2 -0.36
-20 -0.15
-21 0.28
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-4 -0.53
-5 -0.53
-6 -0.57
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-6 7 9 12 14 18 19 rings
-6 8 10 13 15 17 20 rings
-7 1 7 8 9 10 11 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-72
-
-> <PUBCHEM_CONFORMER_ID>
-017BF14D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.4765
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.623
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18130506431255057439
-10967382 1 18337956787177021850
-10989021 7 18336828598147530104
-11265709 11 18337953394153117866
-11578080 2 18128792227602115113
-12236239 1 18272654549535687131
-12293681 160 17696215954958936464
-12553582 1 18262511469092270978
-13004483 165 18338227151004902561
-13009979 54 18201447951722709554
-13083527 12 18190157084640161400
-13140716 1 18341055120538941131
-14576447 43 18198337553565787871
-14787075 74 17556857245810767088
-14790565 3 17975421522880260276
-15042514 8 17616246988770752802
-15196674 1 18410857620586577497
-15375462 189 18271251637465942035
-15375462 478 18202561752574563367
-15442244 35 18411703144943746259
-15536298 74 18343866627985339096
-16945 1 18189062060472760357
-17492 89 18338517546824619227
-1813 80 17969229953891822982
-18186145 218 17313099757017699219
-200 152 18411415077350738683
-20291156 8 18411699863588985442
-21267235 1 18340216214742309747
-21634736 98 18411144619244730094
-22112679 90 18342185418486941896
-221490 88 18189906481266538179
-2255824 54 18119249703712679892
-2334 1 18411421725944191122
-23388829 49 18412270557373891600
-23402539 116 18267859497596295039
-23419403 2 17913455052850305520
-23463225 33 18413392024932188671
-23557571 272 16773248287784728184
-23559900 14 18201429238877060074
-25147074 1 18266194863357537032
-2748010 2 16970278336409686758
-335352 9 18194684765706347669
-34934 24 18200311142588313689
-394222 165 17390218570946437000
-4409770 3 17179679256968693636
-46194498 28 17677601137717223231
-474 4 18117564143670828964
-5104073 3 18343308071936755107
-6992083 37 18197230147719322681
-7064713 232 17701547207931911569
-7364860 26 18341612684687807952
-9709674 26 18261678193860231747
-9981440 41 17545314641187499640
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.95
-7.76
-3.14
-0.94
-1.28
-0.7
-0
--5.68
--0.28
--1.99
-0.48
-0.33
-0.26
--1.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-884.006
-
-> <PUBCHEM_SHAPE_VOLUME>
-209.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL507249.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL507249.sdf
deleted file mode 100644
index db48fe2d06731d98e0f252de7fab8f26bf48632e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL507249.sdf
+++ /dev/null
@@ -1,459 +0,0 @@
-44591740
-  -OEChem-10062122023D
-
- 49 52  0     0  0  0  0  0  0999 V2000
-   -2.7780    4.3802   -1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1661   -0.2958   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0358   -1.5049    1.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9297   -2.7839    1.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0267   -1.2257    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5261   -2.0175   -1.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9193    0.3445   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0699    0.6329   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8813    1.3890    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9922    2.0565   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8097    2.8086    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9501    3.0902   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9513    0.6206    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2004    1.8604    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2748    1.1957    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2679    2.7496   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6008    2.3184    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9814   -1.0717    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1259   -2.1419    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1187   -2.1257   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1915   -1.2255   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7609   -3.1677    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3379   -2.9932   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5720   -2.8931   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9853    0.4470   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0389    0.4922   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0398   -0.0788   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7720    1.2978    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0150    1.2089    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1041    2.1638   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8500    2.2549   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8372    3.5340    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8464    2.9669    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9078    3.0879    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4379    0.1184    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7691    2.3785    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3858    1.6486   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0788    0.4546    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1444    1.6218    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2923    2.6024   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0606    3.8091    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1064    3.1502    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2713    1.9558   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0270   -0.2639   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8593   -0.9853    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7577    5.0257   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4241   -4.1801    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3989   -3.7108   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8355   -3.5333   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 46  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 44  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 45  1  0  0  0  0
-  4 22  2  0  0  0  0
-  5 20  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 42  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44591740
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-106
-99
-64
-54
-183
-129
-148
-114
-123
-43
-130
-94
-133
-140
-66
-196
-146
-151
-100
-193
-188
-191
-80
-131
-83
-75
-87
-65
-147
-13
-67
-178
-51
-84
-108
-173
-102
-134
-174
-95
-73
-177
-184
-72
-182
-156
-168
-55
-198
-105
-59
-60
-107
-93
-69
-25
-163
-119
-22
-169
-40
-47
-186
-200
-118
-181
-128
-37
-52
-62
-166
-113
-197
-68
-76
-137
-77
-41
-187
-126
-97
-179
-185
-110
-19
-199
-27
-9
-175
-18
-145
-79
-70
-112
-195
-82
-101
-29
-111
-103
-12
-26
-48
-159
-141
-144
-138
-96
-38
-139
-11
-85
-39
-132
-63
-61
-171
-150
-10
-167
-160
-170
-14
-44
-135
-56
-23
-81
-16
-157
-122
-4
-143
-172
-180
-31
-33
-30
-32
-124
-86
-20
-6
-78
-5
-91
-7
-17
-125
-71
-57
-28
-53
-162
-165
-109
-120
-117
-192
-24
-58
-155
-161
-36
-92
-154
-15
-46
-176
-116
-3
-74
-152
-34
-136
-45
-153
-8
-35
-164
-142
-158
-189
-121
-50
-88
-194
-104
-42
-2
-98
-127
-49
-89
-149
-115
-90
-190
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.68
-12 0.28
-13 0.37
-18 -0.33
-19 -0.05
-2 -0.87
-20 0.36
-21 0.72
-22 0.14
-23 -0.15
-24 0.16
-3 0.3
-4 -0.71
-44 0.4
-45 0.27
-46 0.4
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-6 -0.62
-7 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 1 donor
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-4 2 5 6 21 cation
-5 13 14 15 16 17 rings
-5 3 4 18 19 22 rings
-6 5 6 20 21 23 24 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02A86A7C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.9199
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.822
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17251216850457173943
-10670039 82 18120951744108873044
-10871710 139 17401766827271470780
-11221954 11 18340483370186817966
-11370993 70 18339346483912556820
-12293681 160 17257388344615235438
-12769317 202 17106782735284745533
-13149001 5 17981345407619042958
-13294875 104 17683805410601703979
-13402501 40 18340203093870122913
-13583140 156 18261103085097118466
-14251764 38 18339067212337997372
-17492 54 17909797124125918127
-17974551 9 17532368660806875834
-20600515 1 17605845943637035587
-21860390 5 17767673971788124628
-22182313 1 18272662263956242870
-22749437 52 18411974746097196104
-22907989 373 18191579963633635885
-23558518 356 18337946788714878397
-238 59 18058160631398886295
-25019877 29 16338664371618960998
-3187 122 18115875281273387593
-3380486 145 18194689391750602763
-3886686 26 17898268534118672162
-469060 322 17767673224142697991
-474 4 18124864677683399905
-508706 21 18410014321275539316
-5262128 65 17269754616269310311
-54672768 99 18339078182006653652
-621550 34 18270415982664583483
-7399639 24 18270691968462047763
-7471813 234 16173397328809043391
-7808743 9 17898035476154405142
-81228 2 18043559207767522155
-84936 182 17469601807063712669
-90316 7 18047472506556818051
-9709674 26 18412542089501130164
-9862522 239 18128526253673240074
-9981440 41 18199444654474466650
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-463.13
-7.23
-5.35
-1.59
-6.06
-1.42
--0.23
-5.35
-1.34
--2.83
--1.38
--0.39
--0.83
-3.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-992.243
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL507936.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL507936.sdf
deleted file mode 100644
index 622b8b41423ed56c05e80ea43e5288d01681cad0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL507936.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-44560751
-  -OEChem-10062122023D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -3.0668    0.9899    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2149   -0.9172   -0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5432    0.8459   -1.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2631    1.0589   -1.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4419   -0.0456    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4966   -0.5610   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3521   -0.3882    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9195   -0.5244    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1444    0.2808   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5200    0.4088   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9404   -0.9395    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1169   -0.1505    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0575    0.4464    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4033   -1.6259   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8366   -0.7862   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3162   -0.8171    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3204    0.3155    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0253   -1.7569   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7753   -0.0045   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2466   -0.0510    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1785   -0.1102   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9179   -0.6587   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8933    1.1982    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5866    1.1529   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1676    0.6086    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2965    1.0927    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1540    1.7468    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4006   -0.8085   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3502   -1.4673    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4449    1.3112    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0613   -2.3913   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7648   -1.2544    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9197    1.1085    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3632   -2.6204   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5150   -1.7459   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1251    1.3305   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5489    0.7742   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8270   -1.5958   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4926   -1.4384   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0593    1.7649    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1611    1.6812   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2728    1.5315    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2314    0.6785    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2472    2.6837    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.2646   -0.5933   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2625   -1.8951   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6306   -0.4875   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 15  1  0  0  0  0
-  2 20  1  0  0  0  0
-  2 35  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 36  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 24  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 25  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 29  1  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 31  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 23  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 26  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 42  1  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44560751
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-6
-15
-30
-14
-5
-18
-25
-17
-8
-12
-4
-28
-11
-10
-16
-7
-27
-20
-13
-3
-29
-26
-9
-19
-23
-21
-1
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.31
-11 -0.15
-12 0.31
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.12
-2 -0.55
-20 0.69
-21 -0.14
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-26 -0.15
-27 -0.15
-28 0.14
-29 0.15
-3 -0.9
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.37
-36 0.4
-37 0.4
-38 0.15
-39 0.37
-4 -0.62
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.62
-6 -0.55
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-6 19 21 22 23 26 27 rings
-6 4 5 10 12 24 25 rings
-6 7 9 10 11 12 16 rings
-6 8 13 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-40
-
-> <PUBCHEM_CONFORMER_ID>
-02A7F16F00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.0936
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.911
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18333733507533652459
-10050765 1 17913480526290145185
-10162869 55 17748824159401140543
-10299344 5 18334293167478775923
-106641 1 17313107466884629787
-11315181 36 18186803591882860323
-11719270 70 18273211963255847103
-12089408 11 18410291402500459251
-12236239 1 18333730248175850426
-12741549 16 14923936861248702142
-13617811 41 18060424621063194584
-13885169 127 12107781892269667287
-14118638 360 15338848520912299579
-14251764 18 18335420166876166713
-14251764 46 17275102838896357538
-14294032 229 18342732993027396541
-14344974 52 17703787076648324704
-14617042 71 17313394487012884388
-150020 25 16271929319917530943
-15183329 4 18343023285603575081
-15419008 47 16559027169128538369
-15461852 350 17988641930833701647
-15510794 2 16056876961559027590
-1577012 14 18409163311912739463
-15840311 113 18260268577789493428
-15849732 13 16343701045401738709
-16120349 18 17603865637100483796
-16989713 51 17631443644374870927
-17686467 74 18187644756785491641
-1818759 1 10159701312926647045
-19315958 150 16225769610197240258
-20105231 36 16343985823725012007
-20157964 124 17530965774543538522
-20771845 171 18409456865097408598
-21095086 128 13470402280343015245
-21150785 3 16056881334115010479
-221357 26 15123791769334736538
-22224240 67 16225765224724453035
-23559900 14 13829835950892908682
-23576562 1 18127972121034814581
-24771293 8 18411142399253313261
-249057 3 14549012204363835084
-3092352 35 18407757045036186386
-335352 9 18201437008098403885
-395649 100 18335137653130105583
-397830 11 15286221599650829113
-4073 2 18409173199677073947
-4325135 7 18260266352357727565
-4340502 62 16732984219805975570
-45377200 153 14764049209005710117
-5758199 1 18411699876964608347
-59520757 100 17559951181163138054
-6081469 158 16630532813204420604
-636775 8 18201435940108015927
-6441014 3 13005119243241970868
-67123 10 17676204689510194339
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-545.45
-30.05
-1.37
-1.2
-29.8
-0.04
-0.01
--7.62
--2.28
-1.14
--0.06
--2.01
--0.07
--2.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1211.352
-
-> <PUBCHEM_SHAPE_VOLUME>
-289.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL508928.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL508928.sdf
deleted file mode 100644
index f3ac9096b468e203a6cadb330683ae90aa532f01..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL508928.sdf
+++ /dev/null
@@ -1,390 +0,0 @@
-24894620
-  -OEChem-10062122023D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-    4.4963   -0.9553    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9817    1.5054    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9041    2.4277    0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8866   -0.7807   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2757   -2.2024   -0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1037    2.9047    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1645   -1.2761    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7886    0.7168   -0.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0428    0.2634   -0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6002    0.2963    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9495    0.4760    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8367    0.6347   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5853    1.6765    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0312   -0.4602    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3749    0.6569   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0737    1.7969    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6045   -0.6098   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9841   -1.7641   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4134   -0.2218    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2245    1.5556   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3983   -0.2140    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4005    0.6973   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8012   -0.2016    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6122    1.5760   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7327   -3.5182   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2794   -0.2930   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7545   -0.0857   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6901   -0.3615   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4714    0.1864   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3060   -1.3203    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.7167   -1.3888    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5247   -1.8682    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9649    0.1508   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9648    2.3442    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9972   -1.4640   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1663   -2.4063   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0382   -0.9264    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3725    2.2427   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8807    0.6895    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1095    3.0914    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7450    3.6218    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3405   -0.9118    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0659    2.2802   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1512    1.3987   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2379   -3.9669    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4227   -3.4139   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8774   -4.1321   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1051    1.0074   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4519    0.9865   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4292   -1.7461    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6596   -1.8254    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5467   -2.6688    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2013   -0.3889   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8930    1.2200   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7977    0.0275   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 22  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 45  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 29  1  0  0  0  0
- 26 30  2  0  0  0  0
- 28 29  2  0  0  0  0
- 28 31  1  0  0  0  0
- 28 33  1  0  0  0  0
- 29 49  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 50  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 33 53  1  0  0  0  0
- 33 54  1  0  0  0  0
- 33 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894620
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-22
-8
-31
-23
-12
-10
-26
-42
-33
-9
-17
-32
-25
-52
-6
-21
-36
-56
-35
-29
-4
-18
-2
-24
-7
-27
-57
-20
-58
-14
-44
-16
-51
-45
-50
-28
-34
-61
-55
-3
-37
-47
-39
-19
-49
-15
-40
-11
-60
-54
-46
-43
-13
-59
-41
-53
-48
-38
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.57
-10 -0.03
-12 -0.01
-13 0.07
-15 0.03
-16 0.14
-17 0.38
-18 -0.3
-19 -0.15
-2 0.6
-20 -0.15
-21 0.14
-22 0.12
-23 -0.15
-24 -0.15
-25 0.26
-26 0.12
-27 0.69
-28 -0.14
-29 -0.15
-3 -0.71
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.14
-34 0.15
-35 0.06
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.58
-40 0.4
-41 0.4
-42 0.15
-43 0.15
-44 0.37
-48 0.37
-49 0.15
-5 0.31
-50 0.15
-51 0.15
-52 0.15
-6 -0.9
-7 -0.71
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 3 acceptor
-1 4 acceptor
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 donor
-5 2 3 10 11 16 rings
-5 5 7 14 18 21 rings
-6 15 19 20 22 23 24 rings
-6 2 4 10 12 13 17 rings
-6 26 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-017BDC9C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.4419
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.15
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10076449 9 17240199932545501172
-10100884 174 18338795732141425747
-10162869 55 17749391482142575894
-10190206 1 13190328051355027775
-10299344 5 18334577919937578448
-10533779 47 16128383641117947942
-106641 1 18273494577173636492
-11135609 99 18337674234480447087
-11181472 205 9007068976215394878
-11456790 92 16559033813294933539
-12013929 94 18341897407192622194
-12089408 11 18334296440571000496
-12236239 1 18334298673896309981
-12498461 61 18342734122366905198
-12539745 222 18130508552468112513
-12592606 108 18260547835834753718
-12741549 16 17060340730275494729
-12838862 33 15502373448737474008
-13974486 27 17552651248984844383
-13974486 7 17771616031241327183
-14040222 383 18342174475380342090
-14202775 3 18271813389715215190
-14251764 18 18260832571203358008
-14251764 46 18410576184174713199
-14918687 75 18411134771153732942
-150020 25 13623535662404683678
-15198563 99 15068897508930832598
-15392192 104 18273497858871841294
-15419008 47 16845002426184936200
-15461852 350 18413111653762079688
-15510794 2 17846224328539437558
-155225 1 9799698099759698511
-15604295 49 8430305819085978158
-15690457 1 18260828194394280538
-15728490 51 18412824685527803599
-16120349 18 17676492770510837540
-17686467 74 18272645762027968360
-1818759 1 18410856564394238670
-18335252 98 17846221034193824806
-20105231 36 18130512951590569102
-21095123 145 17704352177879143116
-21130935 74 18127129676707143274
-21267235 1 18412828010486449321
-21315763 28 18410856572593776437
-21360443 89 18412258462782694915
-21362267 20 18343018904173743134
-21792961 116 15213295305511573852
-232437 2 18409731759925310126
-23569917 315 18187933914894907523
-23576562 1 14780125206505911439
-249057 3 13190350071362112038
-3092352 35 18409450272797186966
-3178227 256 15841550782356018746
-335352 9 17822015324457922198
-335507 130 17917710206300124980
-3986486 107 15285347428642310735
-4339292 15 17989198275275004623
-44389302 135 18339356354491514010
-44802255 64 13839980033097609473
-4760202 70 18114188558118644620
-54039377 194 18335700576938767791
-57303763 39 18200312251518421870
-58083652 198 16081380652765039036
-59682541 35 17418091018700135662
-636775 8 18411420648614658351
-6691757 9 18131358509474357403
-67123 10 18410576189192386476
-9663363 56 16988562391269786401
-9953998 17 15410890782333524413
-9962374 69 18260264179252092180
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-633.41
-38.36
-2.39
-0.96
-44.48
-0.6
-0.01
-24.36
--0.9
--5.78
--0.05
-0.76
--0.04
--3.45
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1405.664
-
-> <PUBCHEM_SHAPE_VOLUME>
-339.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL50894.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL50894.sdf
deleted file mode 100644
index 224c3cccaf9804130875f2d8b1bb0ae57cdb3fe9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL50894.sdf
+++ /dev/null
@@ -1,248 +0,0 @@
-5005498
-  -OEChem-10062122023D
-
- 33 36  0     0  0  0  0  0  0999 V2000
-   -1.1628    3.4875    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9419   -0.3452    0.1499 O   0  5  0  0  0  0  0  0  0  0  0  0
-    5.0286    1.5458   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1953   -1.6977    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6900    1.8154    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9335    0.3515   -0.1177 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.1044    0.4167   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9685   -0.6229   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2305   -0.0461   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1408   -1.3749    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5545    1.7465   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4316   -0.6288   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1981    0.5226    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5100    0.5354   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4707    2.3970    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2640   -2.1541    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1015   -1.8414   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6435   -0.2305    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5199   -1.5553    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5996    0.4073    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4930   -1.9261   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2426   -0.8028   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2994    2.4122   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0848    1.6651   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5534   -2.6000    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5850    1.5702   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1672   -3.1862    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3448    2.4270    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5454   -2.7466   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3897   -2.1655    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2117    1.2747    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9864   -2.8720   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3256   -0.8643    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  2  0  0  0  0
-  2  6  1  0  0  0  0
-  3  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 23  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 20  2  0  0  0  0
- 14 18  2  0  0  0  0
- 14 26  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
-M  CHG  2   2  -1   6   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5005498
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.15
-11 0.24
-12 0.05
-13 0.12
-14 -0.15
-15 0.57
-16 -0.15
-17 -0.15
-18 0.13
-19 -0.15
-2 -0.52
-20 -0.15
-21 -0.15
-22 -0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.52
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-4 0.03
-5 -0.55
-6 0.91
-7 -0.18
-8 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-5 4 7 8 9 10 rings
-6 12 13 17 20 21 22 rings
-6 9 10 14 16 18 19 rings
-7 5 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-004C60BA00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.4243
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-56.037
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10090160 65 17894629275052350034
-10670039 82 18262533524387211220
-10906281 52 18129106628694421525
-1100329 8 18193277622624485951
-11045515 52 18186796989732688757
-11578080 2 17895735345253794253
-12107183 9 17688869731347196458
-12166972 35 17821730571904408420
-12236239 1 18259704505741545679
-12553582 1 18340755040212602103
-12788726 201 18336540534501103393
-13140716 1 18191585474477096370
-13533116 47 16950832632049859130
-138480 1 15024995843410872977
-13862211 1 18336542806412623982
-14178342 30 17976520729475180970
-14787075 74 18261673765463430706
-14790565 3 18337397148554195788
-15196674 1 18336546019090060567
-15442244 35 18048594824540076410
-15927050 60 17332809851264621708
-17349148 13 17894349982055844490
-17492 89 18266177236205774955
-1813 80 17531256023632169583
-200 152 18334290981187642767
-20510252 161 18270681952729578425
-21029758 11 18410853304608428171
-21267235 1 18410018771051776143
-2297311 6 18272662241974991372
-23352939 185 18131073774348158329
-23402539 116 18341326773120793447
-23557571 272 18201444661677234974
-23559900 14 18340477954397042953
-25147074 1 18042690507787416186
-26918003 58 17749111101633790267
-335352 9 18411980287422023301
-34797466 226 17274552043299723756
-34934 24 18409163273827447103
-350125 39 18409445852531586112
-4214541 1 18338516327026604406
-4409770 3 16022527862326439270
-474 4 17676778655822524100
-474229 33 18410011048236263366
-5104073 3 18337389331718635306
-5283173 99 17969488339166814989
-5312544 6 18189059861972153916
-5486654 2 18409169947658297878
-7097593 13 17394721779088179514
-9709674 26 18336835195059794682
-9996256 80 18338235969306250370
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-420.2
-10.66
-2.67
-0.72
-5.96
-1.46
--0.02
--2.06
--0.13
--1.13
-0.35
--0.05
-0.07
--0.9
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-952.085
-
-> <PUBCHEM_SHAPE_VOLUME>
-218.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL509435.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL509435.sdf
deleted file mode 100644
index 18bf93b9e494a45a294d88d83492cca54272547e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL509435.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-24894883
-  -OEChem-10062122023D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-   -3.6493   -2.9513   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5100    0.9856   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8493   -0.4552    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3281    1.0454   -0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2636    1.3820   -1.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5616   -3.9910    0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5963   -1.6951   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1437   -0.3453   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3139   -2.1068   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9632    0.7633    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1883   -3.5865    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6760    1.8340    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9478    0.0661   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4298   -2.9228    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9003   -1.2826   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2594    0.9593    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7205    3.0959    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8138   -1.2551    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1382   -0.5282   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0973    2.1689   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2949    2.2161    2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0149    3.2666    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2894    0.2535   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9651   -0.4734    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2028    0.2810   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9917    2.3142   -2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6465    0.5337    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4854    0.4278   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3290   -4.0796   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2601   -3.8626    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3183   -0.4673   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8683   -4.9535    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6983    0.1518    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2790    3.9178    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6363   -1.8354    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4370   -0.5468   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9650    2.5181   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5086    3.0128   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4269    1.5529   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7550    2.3726    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0290    4.2345    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4374    2.9146   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9018    2.3023   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2481    2.7664   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4298    0.4201    3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6732    0.3963    3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7153    1.5390    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2957    1.1619   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2936    0.1102   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7951   -0.4295   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 23  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 31  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 25  1  0  0  0  0
- 24 25  2  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894883
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-11
-13
-14
-15
-12
-17
-9
-21
-5
-4
-6
-20
-18
-19
-16
-23
-22
-3
-2
-7
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-11 0.44
-12 -0.15
-13 -0.3
-14 0.62
-15 0.03
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.26
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 0.08
-26 0.28
-27 0.28
-28 0.28
-3 -0.36
-31 0.15
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.36
-40 0.15
-41 0.15
-5 0.05
-6 -0.73
-7 0.06
-8 -0.05
-9 -0.17
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 donor
-5 5 8 10 12 13 rings
-5 6 7 9 11 14 rings
-6 10 12 16 17 21 22 rings
-6 15 18 19 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017BDDA300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.2392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.848
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17336242200212009283
-11007060 377 17028832210474507332
-11578080 2 17178794591994373031
-11582403 64 16299771068068652525
-11640471 11 18266173933475228729
-12128747 34 17558524947943149562
-12156800 1 16164326731099032429
-12160290 23 18338247045589297319
-12173636 292 18126307271631057385
-12788726 201 18121239807000672599
-13009979 54 18188762963867980338
-133893 2 17760656867136696851
-13583140 156 17632284701749597514
-13965767 371 17758102710009515000
-14713325 29 17621652466857491038
-14955137 171 16690220643415703027
-18981168 100 18124906502016737183
-20510252 161 18339928220063369891
-20642791 105 18189312676716305695
-20642791 239 17395878899660182231
-20715895 44 17682941220933605333
-20775438 99 16545199998708630103
-20905425 154 17693087882957947592
-22907989 373 18271534189999519260
-22956985 138 16248843222621048026
-23557571 272 18200885083410635398
-23559900 14 18271805692943338126
-3493558 16 18198913685734521024
-469060 322 15798801997384695277
-474 4 18049163267956707001
-9981440 41 18127668479668858931
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-542.79
-7.79
-4.18
-2.42
-6.39
-2.85
--0.2
--3.71
-1.36
--4.63
--0.79
-1.3
--2.28
--0.94
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1197.295
-
-> <PUBCHEM_SHAPE_VOLUME>
-297.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL511410.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL511410.sdf
deleted file mode 100644
index 88a0e3b7eb391a8fa51c4f6b305e894e4ab3d445..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL511410.sdf
+++ /dev/null
@@ -1,552 +0,0 @@
-25207521
-  -OEChem-10062122023D
-
- 39 41  0     1  0  0  0  0  0999 V2000
-   -0.1499   -3.9655   -1.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6047   -2.8551   -0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3501   -1.4751    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5322    4.0256   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6703   -1.6490    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3622   -0.4283    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7299   -0.2142    2.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0203    1.5490    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1288   -0.4831    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4053   -1.9053   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8198   -1.4120    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1315    0.7385   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1697   -3.0064   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5022   -2.4695   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5103   -0.7961    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3209    1.8241    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9448    0.7954   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5958    0.2385    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3235    2.9666   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9474    1.9378   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1368    3.0233   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3107    0.7835    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0918    0.3480   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5066    1.4227    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2976    1.0067   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4654   -0.3392    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4015   -2.2233   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8332    0.0454    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6924    1.7890    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5799   -0.0409   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5795    1.9817   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1428    3.9103   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0344    0.3604    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6127   -0.3395    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9526    0.7154    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5632   -0.0393   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1022    1.8646    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7249    1.1240   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0345    3.8130    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3 15  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 24  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 23  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25207521
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-293
-80
-236
-265
-294
-13
-175
-124
-99
-289
-162
-115
-100
-227
-62
-54
-19
-186
-270
-83
-256
-266
-233
-31
-126
-159
-129
-208
-154
-148
-152
-123
-30
-142
-75
-135
-178
-247
-102
-201
-15
-27
-210
-193
-121
-262
-36
-90
-172
-234
-288
-271
-183
-202
-48
-33
-259
-196
-53
-103
-163
-51
-174
-258
-245
-237
-223
-110
-150
-219
-146
-106
-253
-246
-235
-153
-267
-280
-242
-43
-217
-185
-230
-168
-72
-213
-149
-188
-52
-130
-203
-226
-76
-18
-112
-250
-21
-81
-287
-11
-156
-147
-192
-282
-77
-137
-180
-215
-286
-204
-218
-105
-69
-119
-117
-78
-195
-244
-107
-12
-131
-91
-57
-87
-40
-207
-169
-165
-29
-49
-25
-157
-37
-179
-268
-239
-144
-254
-181
-95
-145
-68
-138
-28
-231
-50
-108
-45
-274
-14
-158
-56
-221
-2
-243
-182
-251
-209
-114
-10
-128
-214
-281
-212
-67
-249
-241
-191
-187
-8
-118
-298
-238
-134
-211
-139
-216
-79
-89
-279
-151
-155
-9
-199
-297
-292
-16
-261
-122
-206
-111
-225
-32
-132
-173
-222
-260
-98
-170
-86
-189
-200
-97
-283
-74
-296
-63
-248
-161
-6
-127
-140
-113
-184
-164
-228
-252
-220
-44
-38
-263
-4
-273
-41
-171
-197
-295
-125
-166
-194
-70
-65
-73
-47
-177
-136
-42
-24
-291
-277
-257
-71
-232
-39
-176
-34
-93
-229
-276
-55
-35
-58
-264
-190
-143
-5
-167
-269
-66
-284
-272
-23
-85
-88
-141
-92
-61
-240
-82
-7
-205
-255
-64
-84
-59
-104
-160
-22
-275
-133
-224
-198
-109
-101
-116
-26
-278
-96
-120
-94
-3
-285
-46
-20
-290
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.57
-10 0.03
-11 0.03
-12 -0.14
-13 0.64
-14 0.64
-15 0.57
-16 -0.15
-17 -0.15
-18 0.1
-19 0.08
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.16
-25 0.16
-27 0.4
-28 0.4
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.45
-4 -0.53
-5 -0.87
-6 -0.6
-7 -0.8
-8 -0.62
-9 0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 acceptor
-4 10 11 13 14 rings
-6 12 16 17 19 20 21 rings
-6 8 18 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-66
-
-> <PUBCHEM_CONFORMER_ID>
-0180A2E100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.6533
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.973
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18129677394828523058
-10498660 4 18410845586241292396
-10670039 82 18260561030444007108
-10906281 52 18259989245748294533
-11221954 11 18118956997343612549
-12035758 1 18040725762492910665
-12160290 23 17699823397028100462
-13140716 1 17977386362573551050
-13544592 271 18335687322332036525
-14223421 5 18264775359027105111
-14250199 8 17765137381235762909
-14468879 13 18262508192031743173
-14840074 17 18044669829874241045
-15575132 122 18042129906796276804
-17492 54 18048279445507918967
-18981168 100 18190749639112258958
-20715895 44 17461418266615205853
-22182313 1 18337113362963921894
-22749437 52 18191011323180785076
-23536364 44 17481737181661895670
-23557571 272 18041009392804263749
-23558518 356 17833256533228983009
-23559900 14 18047463431227474902
-238 59 18056176000057263484
-2748010 2 18337955567227117671
-3187 122 17894915139649219685
-3380486 145 18335993034309962283
-350125 39 18268442256360729314
-469060 322 18194671790657865887
-5252454 2 18201162147846128330
-6049 1 18192445068968181363
-621550 34 18339373967803767059
-633830 44 17346605187904377608
-81228 2 17765983279392697562
-9709674 26 18193266395490180133
-9862522 239 18337656599291657046
-9925002 15 17834114529949296006
-9981440 41 18122316052568904353
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.09
-7.92
-4.34
-1.75
-5.58
-0.4
--0.45
--3.37
--2.19
--0.91
-2.28
--1.09
--0.03
-2.31
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1031.653
-
-> <PUBCHEM_SHAPE_VOLUME>
-249.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL512054.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL512054.sdf
deleted file mode 100644
index 0fda3a719ab84ce44cea71464305a48491b66dda..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL512054.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-89644
-  -OEChem-10062122023D
-
- 40 42  0     1  0  0  0  0  0999 V2000
-    3.4193    0.5233   -1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7103   -1.3740   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4955    2.0415    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2343   -2.4204    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2690    2.6964    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2247   -2.6348   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7697   -2.7478   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1224    1.3617    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5443    0.7497   -0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.5867   -0.6025    0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.2957    1.5387    0.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.3251   -1.4385    0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0277    0.7072    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0421   -0.6372    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8268    1.5639   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2540    1.4703    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2278   -1.4145   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5156    0.7127   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5028   -0.6782   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7110   -1.3863   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7359    1.4001    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9374    0.6922   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9249   -0.6993   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3126    0.5759   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7219   -0.4505    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1690    2.3987   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4302   -1.9922   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6892    1.0601   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7508    2.5399   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0401    1.7255    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5690    0.0955   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6679   -1.4448   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4788    1.2942    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0771   -1.9567    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7659    2.4862    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8259   -1.3035   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8859   -3.1339   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1589    1.2704   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4013   -0.0632    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3907    0.0074   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 17  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 25  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 27  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 23  2  0  0  0  0
- 21 22  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-89644
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.68
-10 0.28
-11 0.42
-12 0.42
-13 -0.12
-14 -0.12
-16 0.47
-17 0.47
-18 0.09
-19 0.09
-2 -0.68
-20 0.08
-21 -0.15
-22 0.08
-23 -0.15
-24 0.28
-3 -0.68
-31 0.4
-32 0.4
-33 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.45
-4 -0.68
-5 -0.57
-6 -0.57
-7 -0.53
-8 -0.36
-9 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-6 13 14 16 17 18 19 rings
-6 18 19 20 21 22 23 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00015E2C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.3153
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17762055437074322210
-10498660 4 18410860983630437780
-10616163 171 18339081604662824935
-10906281 52 18270979963842113761
-10967382 1 18410854317767217795
-1100329 8 18335978675559812322
-11578080 2 17130127935316478635
-12011746 2 18412266099197409821
-12236239 1 17822291318560692292
-12403814 3 17748542632953251461
-12553582 1 18338503145487201347
-12788726 201 17846225405843389193
-12838862 33 18338216224582071840
-13140716 1 18410846668441247339
-13224815 77 18259980491786825778
-14178342 30 18122325041940547746
-14790565 3 18339649915147154625
-15196674 1 18410574010942516343
-15536298 74 18342174483816600344
-1601671 61 18334013912604979733
-16945 1 18195809557237145590
-19591789 44 18410855503215491510
-20645477 70 18340487772544257295
-20691752 17 17749377204595442234
-20715895 44 17684638836721984293
-21267235 1 18338242565521331843
-21421861 104 17968647208270487594
-2334 1 18410852208980518947
-23402539 116 18272082824895326716
-23558518 356 17830169469470566481
-23559900 14 18342458162459985788
-25147074 1 18337375115319310587
-2748010 2 18411696625325822231
-3004659 81 18334297539882109766
-335352 9 18411418380170046614
-34934 24 18411134761888415455
-350125 39 18335983052352558444
-3545911 37 18410012147795305413
-3680242 22 18265333902407625203
-4409770 3 16022244192647762078
-474 4 17676493886315675556
-495365 180 17274811502284657248
-5104073 3 18409728490801012554
-537710 114 18410014312348065837
-59755656 215 18340494348682922478
-7832392 63 18340200898962421391
-9709674 26 18340772645098906182
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.95
-10.18
-2.64
-0.81
-6.57
-0.76
--0.06
--2.31
--0.62
--0.37
-0.3
--0.65
--0.09
--0.26
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-987.636
-
-> <PUBCHEM_SHAPE_VOLUME>
-237.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL513846.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL513846.sdf
deleted file mode 100644
index dfde2616745df194c6f60dd38352899d8a930d53..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL513846.sdf
+++ /dev/null
@@ -1,300 +0,0 @@
-3128424
-  -OEChem-10062122023D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    0.2711    3.5093    0.6402 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7575   -2.4400   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4602   -0.7176    0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4304   -0.0679   -0.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1097    0.9944    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3074    1.8298    0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3515    0.6263   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5719    0.9999   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7470   -1.0952   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1795    1.4875    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5194   -1.6009    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0947   -2.4676   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0165    2.3321   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2912    2.8300    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8547   -2.8916    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1891   -3.3275    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9552    1.9708    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2027    0.7213    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5618    0.9365    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6679   -0.5142   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4270   -0.1346   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5332   -1.5853   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9127   -1.3955   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5432   -1.2319    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0869   -2.8040   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9111    2.2459   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2801    2.9610   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2544    2.8365   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1658    3.4463    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1615   -3.6173    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4352   -4.3748    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8337    2.6772    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9713    1.9146    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6087   -0.7153   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4998    0.0265    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1271   -2.5653   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6742   -2.1291   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 17  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 37  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 24  1  0  0  0  0
- 12 16  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 13 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 31  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 35  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3128424
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-14
-30
-26
-41
-13
-10
-43
-19
-8
-34
-24
-16
-35
-12
-2
-15
-1
-36
-33
-17
-37
-18
-44
-21
-40
-22
-20
-9
-3
-23
-39
-31
-11
-32
-45
-7
-46
-4
-25
-42
-28
-38
-5
-27
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-10 0.23
-11 -0.18
-12 -0.11
-13 0.18
-14 -0.11
-15 -0.15
-16 -0.15
-17 0.46
-18 0.1
-19 -0.15
-2 -0.53
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 0.15
-25 0.15
-29 0.15
-3 0.33
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-4 -0.57
-5 -0.57
-6 -0.58
-7 -0.15
-8 0.05
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 donor
-1 6 donor
-3 3 4 9 cation
-3 5 6 17 cation
-5 1 5 10 14 17 rings
-5 3 4 7 8 9 rings
-6 18 19 20 21 22 23 rings
-6 3 9 11 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-002FBC6800000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.7279
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.713
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18341052930517193422
-10693767 8 17768509940593380495
-10764073 3 17753933512973976609
-10835480 77 18340476833658985548
-10906281 52 18058465230696237965
-11409948 41 17408229727194260071
-12403259 226 18194680595546076623
-12555020 224 18337664227121985053
-12788726 201 18125715695346153264
-13402501 40 18412263951730040670
-138480 1 15528557900734185264
-13989917 61 17401208270896578747
-14251740 79 18338801091642432440
-14251757 5 18335138652764715465
-14790565 3 17907299849751916313
-14866123 147 18270125587351509697
-14910302 57 18260255335661365348
-14931854 50 18262794069086338135
-15196674 1 18411418419067221590
-15250474 111 18190743021428005474
-15352361 1 18411983598024325458
-15880784 105 16558454366562070492
-15927050 60 17334498198972875677
-17627616 140 17970624086901365634
-19958102 18 18116703019944761028
-20403669 9 18342464759034029894
-20775438 99 16977259625799475215
-21279426 13 18338231557504068477
-21403212 168 18200325308435078481
-221357 26 18337387257471320819
-221490 88 18266179624449619560
-23559900 14 18412536605350457496
-23572383 38 18341604924088040414
-3004659 81 18260546693684578964
-3178227 256 18265349339480761049
-335352 9 18410574011818106053
-3421961 26 18126004003605210696
-4280585 95 18334287657262926216
-44062 13 18408603664836583159
-463206 1 18051977209938334615
-474144 1 17460859714518307314
-4921388 177 16805613606691531251
-5104073 3 18201718427773452768
-5283173 99 18334571313613622364
-5365585 94 18335710471963260026
-56633871 153 17977114775451203019
-6433294 58 18122347053848418890
-6669772 16 17407129120059334884
-6823239 73 18340479080000040032
-9709674 26 18265892634692390905
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-451.39
-11.39
-4.2
-0.82
-11.7
-0.05
--0.01
--6.63
--2.53
--2.52
-0.74
--0.31
-0.05
-1.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-991.755
-
-> <PUBCHEM_SHAPE_VOLUME>
-246.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL514409.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL514409.sdf
deleted file mode 100644
index 5d49b4d34708616ce13a6c370b9c504310bdfcfb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL514409.sdf
+++ /dev/null
@@ -1,477 +0,0 @@
-135421442
-  -OEChem-10062122023D
-
- 69 73  0     0  0  0  0  0  0999 V2000
-   -5.1406   -2.9853    0.0902 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3714    4.1690    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3111   -4.3174   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0327   -2.6903    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7635   -1.7819   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5070    3.3224   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3974   -0.0994   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2134   -1.8506   -1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9568   -2.5691   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0576   -0.8008    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0948   -1.6667   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1662    0.1593    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4262   -0.5960   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6702   -2.6622    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3314   -1.9818    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8985   -1.4858   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5227   -1.8504    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1252    1.1440   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6569   -0.8584   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2810   -1.2230    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8920    1.7997   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8481   -0.7270   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1222    2.1217   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5243    1.1890   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1591    3.1379    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4901   -0.1917   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8356   -0.4989   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4712    1.8293   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8093    0.4976   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6231    2.0806    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6472   -2.5834    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0022    2.3122    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3240    2.6863   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8426   -3.4572    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0823    3.1495    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4040    3.5236   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7832    3.7552    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7218   -3.2728   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2927   -3.1610    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3542   -1.3026    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1705   -0.1974    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9856   -2.2712   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8097   -1.1869   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8157    0.7679   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3985    0.8507    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8731   -1.0665    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1684    0.1007   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8366   -3.0625    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6162   -3.5387   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5147   -1.5862   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8472   -2.2315    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3271   -0.4780   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6572   -1.1269    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7426   -0.9780   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9835    4.2103   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2300    2.6043   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8528    0.2487   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0336   -1.9410   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5935   -1.5348    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4760   -2.7159    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4626    1.8463    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0369    2.5132   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9223    4.9695    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8918   -4.5156    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7741   -3.1950    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0192   -3.3357    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3775    3.3298    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9498    3.9950   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6243    4.4069    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  8  1  0  0  0  0
-  1 31  1  0  0  0  0
-  2 25  1  0  0  0  0
-  2 63  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 14  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 25  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 27  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 46  1  0  0  0  0
- 13 47  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 51  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 23  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 52  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 53  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  2  0  0  0  0
- 23 28  1  0  0  0  0
- 24 30  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 54  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 33  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 59  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 35  1  0  0  0  0
- 32 61  1  0  0  0  0
- 33 36  2  0  0  0  0
- 33 62  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 67  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 68  1  0  0  0  0
- 37 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135421442
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-48
-129
-15
-89
-128
-147
-37
-115
-148
-135
-138
-131
-38
-49
-101
-32
-46
-117
-114
-22
-6
-145
-11
-139
-85
-39
-68
-80
-65
-105
-109
-100
-118
-4
-20
-130
-93
-103
-122
-141
-133
-146
-41
-81
-13
-24
-110
-61
-111
-88
-102
-134
-69
-50
-55
-132
-137
-108
-58
-127
-23
-57
-92
-8
-106
-59
-98
-83
-119
-17
-43
-52
-99
-34
-76
-64
-136
-95
-86
-125
-40
-25
-113
-62
-56
-107
-104
-112
-140
-124
-27
-96
-144
-82
-29
-78
-143
-126
-94
-84
-26
-123
-28
-14
-36
-42
-16
-54
-30
-142
-71
-91
-18
-47
-63
-67
-120
-66
-74
-72
-5
-21
-87
-90
-77
-53
-73
-45
-70
-79
-10
-3
-9
-7
-97
-116
-60
-19
-75
-121
-35
-12
-31
-51
-2
-44
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 1.33
-10 0.27
-14 0.41
-15 -0.14
-16 -0.15
-17 -0.15
-19 -0.15
-2 -0.51
-20 -0.15
-21 -0.09
-22 0.18
-23 -0.15
-24 0.45
-25 -0.09
-26 -0.15
-27 0.2
-28 -0.15
-29 -0.15
-3 -0.65
-30 0.09
-31 0.11
-32 -0.15
-33 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.65
-5 -0.81
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.27
-56 0.15
-57 0.15
-58 0.42
-6 0.03
-61 0.15
-62 0.15
-63 0.45
-67 0.15
-68 0.15
-69 0.15
-7 -0.63
-8 -0.76
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 acceptor
-1 8 donor
-5 6 18 21 23 25 rings
-6 15 16 17 19 20 22 rings
-6 18 23 26 27 28 29 rings
-6 30 32 33 35 36 37 rings
-6 5 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-08125E0200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.7616
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.125
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 18197794381836440566
-11135609 12 18336545006121474321
-11204353 107 18339634633442752790
-11227688 84 18125988602448281349
-11315621 136 18261391195460152005
-117089 54 18337674225774441771
-11828532 37 18413113862541185062
-11963148 33 17977937218284929087
-12522641 126 18189901001421038404
-12857493 111 18337392750581622448
-13140716 1 18412824673507889377
-13383668 262 17531518910480897634
-13690498 29 18334574638203068199
-13811026 1 18412257364109687928
-14856354 85 18270116807974009677
-14955137 171 17988351612155565304
-15183329 4 11023810761798104342
-15361156 5 18200864098690985893
-15392192 29 18342179939016163567
-15444296 121 18341896230197366893
-15448158 91 18273213127619038623
-15927050 60 17841417435601920476
-16067689 302 18340773740721410918
-17686467 74 18409444791969998198
-17909252 39 18338524135287932195
-19611394 137 18413674612701620094
-20028762 73 17334210629716750951
-20567600 70 18411416189810357572
-21796203 349 17988374766186919579
-2260408 40 16629981969909459543
-23559900 14 18339347605299733333
-2747138 104 18342453742901390546
-335352 9 18269263570715868541
-3737641 26 18266182923691066259
-4073 2 18338798901383821230
-4144715 1 18197785388628343270
-437795 163 18335142020689138278
-4461854 278 18060143171076352983
-484989 97 18408609188433440722
-49967989 163 18335149665214915366
-6673363 416 18341902892525521972
-9962374 69 18200579376977371535
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-727.76
-20.16
-5.72
-1.34
-16.19
-1.8
-0.42
--21.11
--0.87
--4.65
-1.32
--0.59
--0.31
-3.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1567.991
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL514499.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL514499.sdf
deleted file mode 100644
index e86981d5816fbde7d329f3d4391ae047ee1b5168..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL514499.sdf
+++ /dev/null
@@ -1,564 +0,0 @@
-9826308
-  -OEChem-10062122023D
-
- 51 54  0     0  0  0  0  0  0999 V2000
-   -0.5783    3.3295    0.3011 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1874   -1.1264   -2.7224 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0928   -1.5969   -2.4132 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8509    0.3724   -1.8881 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2179    0.6702    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8547   -2.8577    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3478   -2.1989   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8645    4.8816    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4776    1.6255   -0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4786    2.1618   -1.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3165    3.1395    1.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2644    0.5222   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1471    1.7687   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5082    0.8818   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0027   -0.7215    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0789    1.3678    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1757    0.8105   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2475    2.5774   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5654   -0.0418   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0664   -1.6285    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0018    2.7291    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3259   -1.2968   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1695   -0.7442    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5265   -1.3300    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4654   -1.4279   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8309   -1.7739    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7212   -1.9750   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0279    3.6450    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1559   -0.9565   -1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0866   -2.3212    2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0317   -2.4218    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4190   -3.8945    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1671   -2.1697    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0448   -0.9887    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3350   -0.2296   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8840    3.5503   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5452    0.2134   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8184   -0.9582   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4498   -1.2037    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1052   -1.6986    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4725   -2.0628   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3288   -2.6682    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0094   -2.8477    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4519   -3.6399   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3037   -4.8110    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1591   -4.0729   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9277   -2.9493    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6688   -1.2011    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5713   -2.3711    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0747    3.7589    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5459    2.1557    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 28  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 28  1  0  0  0  0
- 11 50  1  0  0  0  0
- 11 51  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 17  2  0  0  0  0
- 14 19  2  0  0  0  0
- 15 20  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 28  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 40  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 41  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 42  1  0  0  0  0
- 31 43  1  0  0  0  0
- 32 44  1  0  0  0  0
- 32 45  1  0  0  0  0
- 32 46  1  0  0  0  0
- 33 47  1  0  0  0  0
- 33 48  1  0  0  0  0
- 33 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9826308
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-212
-153
-92
-152
-50
-202
-143
-275
-45
-248
-224
-3
-21
-148
-56
-156
-94
-192
-132
-232
-125
-164
-29
-39
-182
-245
-104
-255
-210
-151
-205
-246
-184
-188
-48
-220
-155
-93
-227
-110
-81
-150
-36
-263
-169
-102
-243
-78
-264
-83
-42
-170
-7
-98
-11
-261
-268
-131
-158
-257
-106
-190
-234
-75
-149
-273
-185
-167
-14
-80
-147
-172
-198
-82
-274
-253
-160
-109
-105
-183
-52
-186
-44
-146
-135
-178
-120
-85
-26
-100
-181
-101
-197
-168
-95
-66
-46
-260
-196
-116
-124
-89
-208
-70
-31
-229
-140
-69
-117
-24
-84
-138
-130
-37
-262
-90
-267
-87
-191
-71
-115
-99
-35
-276
-141
-240
-199
-174
-49
-235
-238
-271
-13
-33
-15
-127
-159
-72
-23
-277
-96
-177
-27
-91
-219
-166
-8
-194
-254
-251
-244
-214
-55
-129
-97
-20
-17
-22
-176
-201
-250
-258
-221
-43
-53
-207
-237
-226
-269
-40
-60
-252
-62
-65
-67
-86
-107
-203
-10
-77
-16
-58
-241
-233
-111
-118
-34
-38
-230
-223
-209
-225
-179
-216
-206
-73
-121
-64
-88
-162
-2
-112
-175
-204
-63
-173
-30
-18
-108
-228
-215
-270
-123
-157
-51
-25
-61
-239
-9
-133
-54
-134
-6
-139
-74
-68
-231
-217
-114
-222
-265
-278
-171
-126
-142
-19
-145
-137
-47
-200
-76
-249
-113
-5
-128
-161
-180
-247
-28
-144
-193
-41
-136
-213
-103
-256
-211
-32
-195
-189
-119
-236
-163
-57
-259
-4
-266
-122
-242
-272
-154
-12
-79
-187
-218
-165
-59
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.08
-10 -0.57
-11 -0.8
-12 -0.15
-13 -0.04
-14 0.23
-15 -0.15
-16 0.06
-17 -0.15
-18 0.04
-19 -0.15
-2 -0.34
-20 0.08
-21 -0.05
-22 0.08
-23 0.42
-24 -0.14
-25 -0.14
-26 -0.15
-27 -0.15
-28 0.71
-29 1.16
-3 -0.34
-30 -0.15
-31 -0.15
-32 0.28
-33 0.28
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.34
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.34
-50 0.37
-51 0.37
-6 -0.36
-7 -0.36
-8 -0.57
-9 0.38
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 11 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-3 9 10 18 cation
-5 1 13 16 17 21 rings
-5 9 10 12 14 18 rings
-6 12 14 15 19 20 22 rings
-6 24 25 26 27 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0095F00400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.2871
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.859
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409725166982504809
-10169797 241 18339929328270187210
-10622 236 17460580434338586546
-10928967 22 18335148604510487107
-11135609 99 18190449477772872578
-11963148 33 18048868894898353011
-12107183 9 18270689667292988257
-12293681 25 17750525155191632625
-12633046 712 18189037746747190511
-12788726 201 18190747423283609370
-13540713 4 18263625382172788205
-13690498 29 18260831488507499007
-13726171 33 18268455514930319932
-13782708 43 18335417989575855835
-14725015 67 18335413574381514131
-14910302 57 18040985250835674789
-15721738 202 17632580453065322872
-16112460 7 18342185491997213299
-17138139 8 17894907387243729274
-17909252 39 18337961180817861256
-19315958 150 18194119845207034209
-19319366 153 17532652322001028947
-19611394 137 18341885274353129970
-19841028 212 18125430055322680575
-20511986 3 17531800247797146502
-20567600 70 18410002235443108560
-20693207 138 18334006203513294925
-22440779 20 17389423482426830681
-2260408 40 16917077628797056930
-23522609 53 18044972041475660213
-23559900 14 18337377314711948401
-3004659 81 17967812692014841546
-329604 57 18333455326390929166
-3383291 50 18340760465241821019
-4280585 95 18264477413120288224
-439807 62 18040720260164978843
-5104073 3 18272368681372325505
-613672 6 18130217138963082276
-6371380 46 18193827164376376549
-6700243 42 18050310092733233548
-6823239 73 18410562985856472232
-8863177 126 18408601487520006387
-9709674 26 18337662127067859593
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-622.73
-16.07
-5.14
-1.67
-5.79
-3.53
-0.79
--16.34
-0.21
-0.15
--2.08
--2.94
--0.55
-1.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1362.938
-
-> <PUBCHEM_SHAPE_VOLUME>
-343.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL515982.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL515982.sdf
deleted file mode 100644
index 84ecc8c9c8cce3af26e082d7b05141506d71ada4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL515982.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-10024683
-  -OEChem-10062122023D
-
- 74 76  0     1  0  0  0  0  0999 V2000
-    1.4558    1.7348    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3121   -2.2795   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0593    1.4218   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.1059    0.4486   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.2364    0.4174   -0.6278 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.4768    1.1347   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1585   -0.7211   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6950   -0.8215   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0722    2.4940    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4841    2.2725    0.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5726    0.9030   -1.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.2811    3.2240    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9767    2.1062   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6078    0.1295   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6798   -0.1682   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0140    2.1667   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9648    0.8260   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9748   -0.6012    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0822   -0.1557    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0869   -1.6309    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4978   -0.4409    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4967   -1.0967    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6812   -0.7647   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7916   -2.9367    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5331   -1.3534    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7165   -1.6771   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8610    0.2083    2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6110   -1.9279    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7767   -0.9405    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1424   -1.9715    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0267    0.0465    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3600    0.1305    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6390    1.5831   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2449   -0.5305   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2873   -1.6517   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0397   -1.7439   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0264   -0.8509   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8250    3.2653    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2956    2.0367    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3820    2.8923    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4832    1.1524   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4164    3.8603   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2489    3.8930    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0440    2.6584   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7837    2.8317   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0426    1.3887   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6001   -0.6196   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4419   -0.4258    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5977    0.2270   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4026   -1.0430   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0890    2.3372   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8336    2.1076    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5363    3.0606   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1304    1.3243   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0250    1.6291    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3415    1.3930    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0791   -1.0361    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2421    0.2574    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5526   -0.1017    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3521   -0.5412   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5502   -3.7080    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7701   -3.2673    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8771   -1.5948    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3565   -0.0915    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8154   -0.0964    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9370    1.2985    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7278   -2.9052    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.5715   -1.4067    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4116   -2.0888   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0357   -0.2900    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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- 29 72  1  0  0  0  0
- 30 73  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10024683
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-18
-27
-39
-21
-28
-17
-29
-24
-25
-31
-23
-13
-4
-20
-35
-11
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-36
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-7
-19
-33
-14
-30
-12
-2
-38
-8
-26
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-1
-16
-5
-9
-40
-32
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.68
-10 0.28
-17 0.14
-18 0.14
-19 -0.14
-2 -0.53
-20 -0.28
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-30 -0.15
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-61 0.15
-62 0.15
-63 0.15
-73 0.15
-74 0.45
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 16 hydrophobe
-1 2 donor
-1 24 hydrophobe
-3 22 28 29 hydrophobe
-5 11 15 18 20 22 hydrophobe
-5 3 4 5 7 8 rings
-6 19 21 23 25 26 30 rings
-6 3 4 6 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-0098F6EB00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-92.4389
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.833
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 15267347340235721699
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-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-605.65
-23.22
-2.99
-1.84
-8.14
-0.85
--0.52
--24.93
--5.53
-1.24
--0.1
--1.34
--0.09
-2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1251.616
-
-> <PUBCHEM_SHAPE_VOLUME>
-348.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL516640.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL516640.sdf
deleted file mode 100644
index b3423c970f18f5fcfd23ec3c896978102040f496..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL516640.sdf
+++ /dev/null
@@ -1,666 +0,0 @@
-42629114
-  -OEChem-10062122023D
-
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-M  END
-> <PUBCHEM_COMPOUND_CID>
-42629114
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-> <PUBCHEM_CONFORMER_RMSD>
-0.8
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-> <PUBCHEM_CONFORMER_DIVERSEORDER>
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-92
-114
-209
-15
-62
-257
-365
-357
-324
-240
-313
-109
-306
-283
-73
-274
-224
-11
-271
-248
-120
-379
-341
-199
-232
-255
-141
-263
-100
-226
-303
-21
-150
-385
-256
-399
-293
-374
-336
-297
-82
-277
-234
-142
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.29
-10 0.23
-11 -0.02
-12 -0.15
-13 0.05
-14 0.04
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.43
-2 -0.28
-20 -0.15
-21 -0.15
-22 0.08
-23 0.37
-24 -0.14
-25 0.53
-26 -0.15
-27 -0.15
-28 0.07
-29 -0.15
-3 -0.36
-30 -0.15
-31 0.28
-32 0.48
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.33
-40 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-6 -0.34
-7 -0.34
-8 -0.56
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 8 acceptor
-3 4 5 14 cation
-5 2 6 7 19 25 rings
-5 4 5 9 10 14 rings
-6 11 17 18 20 21 22 rings
-6 24 26 27 28 29 30 rings
-6 9 10 12 13 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-028A77FA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.5741
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18409442609394071024
-10838868 158 18188788231297817386
-11285246 1 15895339634058635614
-11513181 2 18131061615627897142
-12422481 6 18341910562893553025
-13383661 66 17839215083482593092
-13402501 40 17767679456566823702
-1361 2 17841409467804454197
-13642711 20 17828169175011132223
-140371 6 18335702814590595277
-14725015 67 17905317434243730625
-14840074 17 18126849536789788019
-19319366 153 16814329654857285756
-20764821 26 18192712245813789989
-22113638 7 17546442740143516176
-23559900 14 18125149438637516380
-25019877 29 12793972362625786517
-255183 313 17769077284160441856
-3493558 16 11970443329047155064
-42626532 9 18191045451213115242
-4403749 210 18124850577992265136
-469060 322 17912344726663858639
-5047190 2 16684856718441293367
-508706 21 18338232648584302718
-5309563 4 17975416033752819531
-6823239 73 18054504712972380770
-9709674 26 18267858393942667808
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-625.75
-8.48
-7.19
-1.79
-3.13
-1.58
--0.27
--1.88
-0.84
--2.73
-0.07
-0.89
--2.27
-4.02
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1382.086
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL517647.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL517647.sdf
deleted file mode 100644
index 10d34b60cface769569a81600fb2a5319f618815..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL517647.sdf
+++ /dev/null
@@ -1,419 +0,0 @@
-44570554
-  -OEChem-10062122023D
-
- 46 47  0     1  0  0  0  0  0999 V2000
-    6.7593   -3.5582    0.2266 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7838    0.0617    3.0509 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7352   -0.1852    2.0663 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2036    1.5602   -0.3623 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4080    0.7919   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2000    3.6495   -1.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8363   -1.9630   -1.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3689    2.1221   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5870    0.3177    1.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4802    0.9971   -0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3183   -1.0497    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1604   -2.7675   -2.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4218    1.3885    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8149    1.5262    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0274   -1.3057    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.1652    1.1357    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0828    1.9989   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2107    1.8725   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3255    0.0488    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4672    0.6519    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2502   -1.9165   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8262    0.5256    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4410   -0.0232   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9496   -2.2049   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5331    2.5222   -1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8001    0.2892   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0326   -1.3491   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7510   -0.7242   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9834   -2.3625    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3427   -2.0499    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3416    2.3601    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7804    1.7440    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4396   -1.9980    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8442    2.5562   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5720   -0.3644    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8465   -1.2449   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8007   -2.8616   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8136    1.8086   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1666   -0.7370    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8445   -1.9202    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9819   -1.6262   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8047   -0.4584   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6438   -3.3896    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0906   -2.9578   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3806   -3.0123   -3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0224    4.0804   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 30  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 19  2  0  0  0  0
-  6 25  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8 25  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 23  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 24  1  0  0  0  0
- 12 44  1  0  0  0  0
- 12 45  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 25  1  0  0  0  0
- 20 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 36  1  0  0  0  0
- 21 37  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 41  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 42  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44570554
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-145
-10
-71
-32
-106
-130
-143
-100
-146
-84
-98
-108
-72
-132
-87
-27
-95
-118
-142
-92
-104
-91
-77
-136
-119
-86
-41
-43
-128
-148
-127
-125
-74
-94
-85
-82
-144
-17
-152
-111
-110
-83
-16
-80
-135
-70
-99
-75
-19
-102
-69
-26
-115
-107
-39
-114
-150
-137
-133
-101
-64
-88
-105
-129
-96
-73
-113
-13
-61
-89
-52
-117
-134
-63
-116
-4
-38
-7
-109
-5
-123
-62
-93
-47
-153
-78
-48
-55
-122
-34
-24
-131
-29
-49
-56
-90
-103
-149
-57
-46
-147
-97
-33
-22
-18
-65
-45
-151
-53
-20
-44
-51
-67
-21
-8
-141
-40
-25
-42
-121
-14
-58
-112
-139
-35
-11
-81
-68
-76
-15
-30
-23
-154
-124
-120
-2
-59
-140
-6
-79
-66
-50
-9
-60
-126
-3
-12
-138
-54
-28
-31
-36
-37
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.08
-10 -0.6
-11 -0.99
-12 -0.8
-13 -0.14
-14 0.44
-15 0.33
-16 0.1
-17 -0.15
-18 0.09
-19 0.57
-2 -0.19
-20 0.19
-21 0.06
-22 0.19
-23 0.1
-24 0.57
-25 0.63
-26 0.19
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.19
-30 0.08
-34 0.15
-35 0.37
-38 0.4
-39 0.36
-4 -0.19
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.37
-45 0.37
-46 0.5
-5 -0.57
-6 -0.65
-7 -0.57
-8 -0.57
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 hydrophobe
-1 10 cation
-1 10 donor
-1 11 cation
-1 11 donor
-1 12 donor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-3 6 8 25 anion
-6 13 16 17 18 20 22 rings
-6 23 26 27 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02A817BA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.6158
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.104
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18271513290800096335
-10670039 82 12901817350956268383
-11135926 11 17243613998393129652
-11497681 19 18411424991000388950
-117089 54 18048887583008602635
-11763715 3 18199771222545699712
-11796584 16 17846224345217970789
-13103583 49 17203332247315950091
-13782708 43 18263085406225812570
-13911987 19 16951150437912157222
-14040221 299 17203335498326840198
-14251751 18 17988920072003414490
-14508225 48 17386019317017396188
-15163728 17 12396577382362792371
-15183329 4 13118004383760939090
-15320294 125 18131636664794782911
-15361156 5 17824562785446455124
-15728490 51 18202279192121646378
-17357779 13 17458348532949848028
-1813 80 18261663852847826897
-20028762 73 18270401573645703146
-20775530 9 17843950675716275023
-23402539 116 17822301119702578672
-23536364 44 17168416082738531101
-23559900 14 17774427378491280505
-2838139 119 12468356855836094166
-439807 62 18341894134596834923
-46194498 28 16951412207410200207
-463206 1 18270967967777260979
-5081480 168 17022897995398626549
-5326457 24 18413111675310671732
-66674814 147 18335417976042854778
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-564.1
-14.94
-3.72
-2.21
-8.08
-0.84
-0.24
-16.53
--0.08
-0.61
-2.48
--2.32
--0.54
--2.62
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1183.895
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL517956.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL517956.sdf
deleted file mode 100644
index a45c04d92bec8ba89527cbb31455d8214b475fee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL517956.sdf
+++ /dev/null
@@ -1,333 +0,0 @@
-5283727
-  -OEChem-10062122023D
-
- 73 75  0     1  0  0  0  0  0999 V2000
-    0.9549    0.9556    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0368   -1.3769   -2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4499    1.5995   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.2766    0.5928   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.6070    0.6359   -0.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.0796    1.2503   -0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.4802   -0.1618   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0113   -0.2467   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5275    2.2043    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0226    1.9332    1.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.9313    1.2763   -1.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1943    2.8601    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3287    2.7372   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2216    0.2355   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0263    0.2371   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4221    2.1957    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5620    0.8868    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3495   -0.7654   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6897   -0.1105    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3889   -1.8157   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7651   -2.7779    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0614   -0.8386    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3427   -0.2823   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5476   -3.6210    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2967   -2.0452    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1070   -1.7572    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3884   -1.2008   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3662   -0.6619    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7705   -1.9382   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4397   -0.1491    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7654   -0.0093    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2700    2.0241   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0429    0.3778   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0293   -1.1591   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3549   -1.2821   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3022    0.0988   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7779    1.4270    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2887    2.9794    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9173    2.5388    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8105    1.8851   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2764    3.1795    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0381    3.7693    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4026    3.3082   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3484    2.3629   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1439    3.4608   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0305   -0.6149    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2600   -0.1779   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9487    0.7641   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7300   -0.3237   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9381    3.1733    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4916    2.4088   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2961    1.7504    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7548    1.7042   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5754    1.3611    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9989    1.4255    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7021   -0.2052    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4339   -1.2839    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2979   -1.3035   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0161   -2.3902   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5488   -3.4497    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0478    0.2878   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7696   -3.0305    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8451   -4.4109    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1084   -4.1069   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1054   -1.3593    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7009   -2.7648    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5181   -1.4753    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4181   -2.3394    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5414    0.3420    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2915   -0.8411    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7373   -1.3716    3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5838   -2.6566   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7305   -2.0485   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 55  1  0  0  0  0
-  2 27  1  0  0  0  0
-  2 73  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 46  1  0  0  0  0
- 14 47  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 16 51  1  0  0  0  0
- 16 52  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 53  1  0  0  0  0
- 17 54  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 56  1  0  0  0  0
- 18 57  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 58  1  0  0  0  0
- 20 59  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 60  1  0  0  0  0
- 22 26  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 61  1  0  0  0  0
- 24 62  1  0  0  0  0
- 24 63  1  0  0  0  0
- 24 64  1  0  0  0  0
- 25 65  1  0  0  0  0
- 25 66  1  0  0  0  0
- 25 67  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 68  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 69  1  0  0  0  0
- 28 70  1  0  0  0  0
- 28 71  1  0  0  0  0
- 29 72  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5283727
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-10
-16
-20
-7
-15
-18
-17
-21
-9
-6
-8
-14
-19
-1
-12
-4
-13
-5
-11
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-16
-1 -0.68
-10 0.28
-17 0.14
-19 -0.14
-2 -0.53
-22 -0.14
-23 -0.15
-26 -0.15
-27 0.08
-28 0.14
-29 -0.15
-55 0.4
-61 0.15
-68 0.15
-72 0.15
-73 0.45
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 1 donor
-1 16 hydrophobe
-1 2 donor
-3 21 24 25 hydrophobe
-5 11 15 18 20 21 hydrophobe
-5 3 4 5 7 8 rings
-6 19 22 23 26 27 29 rings
-6 3 4 6 9 10 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-6
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00509F8F00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.983
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.736
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10554248 39 11963651323098422681
-10692045 39 15267351733565097207
-11475781 23 8358263652559202922
-11646440 116 17418092122385638790
-117089 54 17098635767004977587
-12035758 1 17346878966014779447
-12166972 35 18334296470187885900
-12236239 1 18337950087561238388
-12422481 6 15554459513209704705
-13673619 4 18410009961973378597
-13690498 29 17385715912264278103
-13782708 43 18412256268365500311
-14123256 34 18342459248443068615
-14211702 104 18412264995423164838
-14251764 30 18335416893926477323
-14767858 380 14056993940963309759
-14950920 106 17630893910019520259
-14955137 171 18131627906955422377
-15238133 3 11311768501852439194
-15352257 5 18333449850424067427
-15510800 12 18342457063054139447
-15840311 113 12822753630334749181
-16989378 47 17023177297217356215
-17492 54 13984654880623209505
-17686467 74 18341040870987764624
-18335252 98 18335421330823061228
-21267235 1 17917430904650744956
-21521239 73 16370723750940067050
-21585481 104 15503200203792641063
-21682296 61 17917705821159569205
-21781051 124 18273222997495972270
-22122407 14 12534768526385187442
-2260408 40 15625958542133839893
-23522609 53 17751664069118907412
-23559900 14 18116141355141271501
-2747138 104 18131632270863345066
-2748736 6 10231767677720394443
-2838139 119 12468901071062743853
-3004659 81 18271803493957025588
-312425 54 15482665801614328966
-3383291 50 18201993339523845679
-3862424 121 17677343852033883107
-392239 28 15123788492010724619
-393628 179 8718548260006539519
-4107672 100 17530956952933745341
-4149490 64 18335413566318853618
-439807 62 18113615699327595827
-5104073 3 18131346431963031017
-5470011 282 16732986457294240359
-59755656 215 17773873113130270350
-636775 8 18342468023937208086
-8863177 126 18338512075157051363
-9896288 288 18058455309848642353
-999808 66 18342459257502566687
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.07
-20.02
-3.32
-2.06
-3.66
-0.76
--0.35
-22.53
-1.04
--5.16
--1.08
-1.54
-0.07
-1.97
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1205.146
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL518060.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL518060.sdf
deleted file mode 100644
index 46ffc3c45580f790c18820182d5f55b4dc30b2c1..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL518060.sdf
+++ /dev/null
@@ -1,318 +0,0 @@
-9547698
-  -OEChem-10062122023D
-
- 69 71  0     1  0  0  0  0  0999 V2000
-    2.3423   -3.1090   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5287    4.0700    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3968   -1.9965    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1278   -1.1246    0.5455 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.4621   -0.8760    0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.5085   -0.1057    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0108    0.1415    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1473   -1.9435    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.2448   -2.8281   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9139   -1.3026    0.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.6582   -2.9325    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0255   -3.6841   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2673   -2.8972   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3793   -1.0477    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3086   -2.3093   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8253   -0.1005    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5380   -0.1657   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9228    0.7144   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7404    0.7356   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8262    1.9138   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9810    0.3159   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5771    1.9891    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0611    3.2346   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0804    1.1662   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6765    2.8394    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1685   -1.0302   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0496    4.3979   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0641    3.5067    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9282    2.4280   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0409   -0.5735   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3428   -0.3819   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3351   -0.5004    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0645    0.8223    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1734    1.1663    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5486    0.0164    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0917   -2.5575    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2022   -2.1634   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0800   -3.5094   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0747   -1.7699    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8353   -2.3781    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5330   -3.5679    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8221   -3.6099    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0774   -4.5237   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1905   -4.1053   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3010   -0.4260    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2716   -1.6691    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9915   -3.3212   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4003   -2.3676   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9128   -2.0456   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4193    0.1033    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6737    0.4968   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5779   -0.7297   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3372    0.5152   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5302    1.7680   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4323    1.9785    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6054    2.3149    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5021    3.1796   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0627    0.8620   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8835   -1.8274   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2174   -1.2062   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5903   -1.1174   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7533    4.2342   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5242    5.3390   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6277    4.5164   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2309    2.8039    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6368    4.5113    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5400    3.4305    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7927    3.0811    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3899    4.5220    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 25  1  0  0  0  0
-  2 69  1  0  0  0  0
-  3  4  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 43  1  0  0  0  0
- 12 44  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 15 49  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 50  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 53  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 54  1  0  0  0  0
- 20 55  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 56  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 57  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 58  1  0  0  0  0
- 25 29  1  0  0  0  0
- 26 59  1  0  0  0  0
- 26 60  1  0  0  0  0
- 26 61  1  0  0  0  0
- 27 62  1  0  0  0  0
- 27 63  1  0  0  0  0
- 27 64  1  0  0  0  0
- 28 65  1  0  0  0  0
- 28 66  1  0  0  0  0
- 28 67  1  0  0  0  0
- 29 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9547698
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-16
-2
-19
-17
-11
-22
-14
-7
-15
-21
-8
-18
-10
-5
-20
-9
-3
-12
-13
-4
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.57
-10 0.14
-12 0.06
-13 0.45
-16 -0.29
-17 0.14
-18 -0.29
-19 -0.14
-2 -0.53
-20 0.14
-21 -0.14
-22 -0.15
-24 -0.15
-25 0.08
-26 0.14
-29 -0.15
-50 0.15
-53 0.15
-56 0.15
-58 0.15
-68 0.15
-69 0.45
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 15 hydrophobe
-1 2 donor
-3 23 27 28 hydrophobe
-5 3 4 5 6 7 rings
-6 19 21 22 24 25 29 rings
-6 3 4 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-27
-
-> <PUBCHEM_CONFORMER_ID>
-0091AFB200000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.7434
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.586
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10556698 54 17834678197495332421
-10675989 125 18050005489611087185
-10864689 126 18191866725726040324
-11621639 148 17689150537010823499
-11796584 16 11455617534762617875
-12422481 6 17385721361681263973
-13690498 29 17845363522620116399
-13944108 23 18050565144924191812
-14251764 30 9223235147768225620
-14739800 52 18187636999103734867
-14790565 3 18410854390681324590
-14950920 106 11891625585549892973
-15064981 113 17774455936240502036
-15082195 135 18199746934225136691
-15163728 17 18261958440723819071
-15198563 99 17981600778412770551
-15575132 122 18410014372646276593
-17980427 26 18115291273165061415
-19438510 23 18041279881397375017
-20715895 44 18266171742978584867
-21033648 144 18340217395784229538
-21033648 29 17894357686947702762
-21049683 271 18198903811720031083
-21388113 180 18412263951756583428
-21859007 373 18409721868742507320
-22122407 14 18187929430383736331
-22393880 68 18342455954229454747
-23559900 14 18268991977430504307
-23569914 152 17481436975826509102
-2747138 104 17969800750951090907
-2838139 119 18410007745311382886
-376196 1 18336546027986450763
-4058900 60 18188218593457921091
-4144715 1 18114191825555347362
-4173938 306 17846202389925779792
-437795 96 17838888583853049064
-5283173 99 18339642342713402616
-550186 72 18193556903458250127
-7288768 16 17967251979865709267
-7970288 3 9583249343878803588
-8863177 126 9727342537358259501
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-585.07
-15.26
-5.62
-1.27
-1.76
-3.11
-0.18
-19.2
--4.33
--3.38
--0.82
--0.11
--0.32
-2.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1217.776
-
-> <PUBCHEM_SHAPE_VOLUME>
-334.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL519113.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL519113.sdf
deleted file mode 100644
index f2cffe82adf096952683280adcdb1bd46f33b4fb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL519113.sdf
+++ /dev/null
@@ -1,380 +0,0 @@
-44575126
-  -OEChem-10062122023D
-
- 44 47  0     1  0  0  0  0  0999 V2000
-    3.6447   -1.8683   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7955   -3.8305   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0730    1.9765   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2606   -0.7058    1.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7735   -2.8656   -0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2104   -0.5799    0.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4273    0.0775    1.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.3021   -1.6276    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4801   -2.4999   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6730    1.1850    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4657   -2.0738   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5716   -3.0227   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2269    0.5488    3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9324   -2.0945   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5993    1.7961    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9763    1.6097    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9414   -0.7261   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8287    2.8320   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2059    2.6455   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0612   -2.7065    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0947   -0.0201    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1320    3.2567   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1857    1.3980   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1644   -1.9120    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1715    2.3369    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6300    3.5715   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3516    3.2990   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3052   -0.5821    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3885   -0.4562    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1029    1.1023    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0663   -0.3033    3.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3576    1.2110    3.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0335   -3.7707   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5716    1.5067    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8218    1.1431    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0776   -0.2366   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9935    3.3116   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2206    2.9766   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0876   -3.7713    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3107    4.0639   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0698   -2.3407    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1596    2.1629    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1110    4.5389   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5566    3.9041   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  2  0  0  0  0
-  2 12  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 13  1  0  0  0  0
-  7 28  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 35  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44575126
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-37
-14
-60
-109
-43
-61
-103
-64
-110
-12
-93
-81
-115
-79
-77
-73
-19
-91
-34
-99
-82
-59
-90
-17
-66
-114
-95
-51
-7
-30
-78
-58
-87
-52
-94
-21
-26
-41
-62
-38
-55
-86
-65
-96
-83
-107
-92
-102
-113
-44
-13
-56
-76
-22
-108
-71
-97
-80
-116
-106
-100
-29
-88
-27
-46
-3
-16
-47
-20
-85
-63
-45
-25
-67
-23
-40
-49
-8
-105
-39
-89
-28
-84
-104
-2
-57
-31
-50
-6
-4
-32
-98
-36
-35
-48
-68
-53
-112
-69
-15
-54
-24
-74
-33
-101
-72
-11
-111
-75
-70
-10
-42
-9
-5
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.14
-11 0.64
-12 0.64
-14 0.1
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.36
-22 -0.15
-23 0.09
-24 0.16
-25 -0.15
-26 -0.15
-27 -0.01
-29 0.4
-3 -0.28
-33 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.87
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-5 -0.6
-6 -0.62
-7 0.51
-8 0.03
-9 0.03
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 acceptor
-4 8 9 11 12 rings
-5 3 23 25 26 27 rings
-6 10 15 16 18 19 22 rings
-6 6 14 17 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-11
-
-> <PUBCHEM_CONFORMER_ID>
-02A8299600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.619
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.898
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17915475001786689611
-10616163 171 18335137643711671145
-10670039 82 18264212585521239020
-10764073 3 17406510794954838690
-11221954 11 18335417963257335147
-11513181 2 18272650134509910823
-12107698 1 18187640327571669898
-12156800 1 13485953913849635956
-12422481 6 18196061436549113018
-12553582 1 17976812409415142009
-12633257 1 17897426333711956161
-12978246 48 18263922305471330392
-13122387 1 17618217308859001373
-13402501 40 17978786805416759719
-14251751 93 18336263565151288188
-15210252 30 17687197391499311268
-15403338 16 17242704680458853963
-15961568 22 18191589855285722495
-17093844 170 17979343167280992400
-17921350 177 17534882122860328548
-17977149 70 18266475363260965236
-20600515 1 17409385978805307142
-20764821 26 18409450245798099973
-23536364 44 17914363241507940228
-23558518 356 18335414647943710499
-23559900 14 18340483357565881165
-350125 39 18340216219263838099
-4280585 95 17977948986785061014
-46194498 28 18340780264265400679
-5081480 168 17628099817952883030
-508706 21 18337945701987873591
-5252454 2 17988648544518984571
-53794403 172 18263083232534933269
-54672768 99 18339920403217291744
-57527585 21 18340189899936357501
-6287921 2 18337967726495700189
-6823239 73 18337674092424610200
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.1
-8.38
-5.5
-1.52
-2.72
-0.46
--0.98
-4.53
--0.63
-0.67
-2.76
--1.54
--0.35
-0.99
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1158.933
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL519395.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL519395.sdf
deleted file mode 100644
index 50e0d4b1145abc127156a130beac81261c4f36ee..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL519395.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-24900161
-  -OEChem-10062122023D
-
- 34 35  0     1  0  0  0  0  0999 V2000
-    4.3409    0.0724   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7344    0.6869   -2.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4150    2.1798   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6082   -2.5114   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0685   -2.9797    1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0698   -2.3305   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3610    1.0164    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4743    1.0740   -0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.9113    0.7175    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1496    0.5946    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0728    0.7798   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2763    0.3052    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4858    0.5725    2.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7511   -1.0031   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1713    1.3749    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1210   -1.2416   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5413    1.1363   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0161   -0.1718   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1705   -2.1362   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8017    1.8640   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6273    1.9843    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0073    0.2477    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7923    2.0588   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0403   -0.2402    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4190    0.3485    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6818    1.4987    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8125    2.3996    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2044    0.1968   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0705   -0.4121   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5777   -2.4803   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3499    2.8118   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1559    1.2877    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0254    1.3702   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5541   -3.7378    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 17  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 19  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 18  1  0  0  0  0
- 18 29  1  0  0  0  0
- 20 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24900161
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-9
-7
-6
-1
-10
-4
-3
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.68
-10 -0.01
-11 0.49
-12 0.03
-13 0.14
-14 0.09
-15 -0.15
-16 0.08
-17 0.08
-18 -0.15
-19 0.63
-2 -0.57
-20 0.28
-27 0.15
-28 0.4
-29 0.15
-3 -0.36
-30 0.45
-34 0.5
-4 -0.53
-5 -0.65
-6 -0.57
-7 0.14
-8 0.34
-9 -0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-3 5 6 19 anion
-5 7 8 9 10 11 rings
-6 12 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-221
-
-> <PUBCHEM_CONFORMER_ID>
-017BF24100000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.2535
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.807
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 16336319989168301081
-11725454 13 16842716592116440960
-12035758 1 16601218483876265640
-12236239 1 17748820852081195584
-12592029 89 18188214178405075058
-12644460 14 18044383716680582001
-12716301 132 18269262611866516354
-12788726 201 17609220404646137682
-13140716 1 18265333907251432763
-13294875 104 17915721133582620250
-13464514 151 17844536512943410617
-13538477 17 17679854088176162562
-13965767 371 17968642818445262452
-14817 1 11946794027664965818
-16752209 62 18263914604853152235
-16945 1 18117279378833312330
-18186145 218 17989214767105486536
-19049666 15 17989209278268904274
-20510252 161 18198343055561143545
-20645476 183 17968097572341169202
-20691752 17 17604148121220682207
-21756936 100 16662644157483386836
-22149856 69 18048883988801554997
-23175994 123 17059793203370076288
-23402539 116 18342452660327506460
-23419403 2 17042279915563398218
-23493267 7 18040722480193196035
-23526113 38 17561369465452889408
-23559900 14 18273217491738021860
-23598291 2 17459172075854040216
-2748010 2 18200876287238251383
-298252 57 18187658998142658288
-3286 77 16772401835656639963
-350125 39 17906455429032050013
-633830 44 18130777958497076117
-7364860 26 18055630620883881327
-77492 1 17604418708565852984
-81228 2 17979627163144900099
-90525 40 18186519938054782127
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-376.37
-6.59
-2.57
-1.48
-2.1
-1.98
-0.57
--4.1
--1.08
-1.89
-0.12
--1.64
--0.29
-0.24
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-815.235
-
-> <PUBCHEM_SHAPE_VOLUME>
-208.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL519693.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL519693.sdf
deleted file mode 100644
index 3045618dbc455b69ced745f820696e047b853e11..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL519693.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-42618140
-  -OEChem-10062122023D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-   -4.8879   -1.7337    0.0808 S   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6279    1.6949    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1551   -2.7460   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3345   -1.9449    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0058    3.9025   -0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0423   -0.9735   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4923   -0.2327   -0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7001    2.7878   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3278    4.0862    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2577    2.5219   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1560    4.1206    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7204    2.6167   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4797    0.6452    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9961   -0.6394    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8539    0.8827    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4287   -0.9046    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8844   -1.6922   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7570   -0.1692    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2713   -1.4710   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0300   -1.4151   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1987   -0.6489    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1873   -2.5053   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1415    0.0121    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1714   -1.4141    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4014   -1.6700   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5701   -0.9035    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5410   -2.2064   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7132    2.9075   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5584    4.9407   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9239    4.1935    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0796    1.5341   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0762    3.2606   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3756    3.3709    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3932    5.0991    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3644    2.5082   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9758    1.7994   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9843    3.9264   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2359    1.8801    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5067   -2.6983   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4498   -1.6131   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7499   -0.2580    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8600   -3.5230   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5818    0.9893    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8502   -2.0595   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1513   -0.6921    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2818   -2.9813   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9959    0.3545    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8751   -0.1921   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 13  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 37  1  0  0  0  0
-  6 23  2  0  0  0  0
-  6 27  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 38  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 40  1  0  0  0  0
- 21 26  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-42618140
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-22
-24
-9
-25
-4
-13
-8
-23
-19
-21
-16
-15
-17
-11
-10
-7
-26
-18
-1
-12
-20
-5
-14
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 1.45
-11 0.27
-12 0.27
-13 0.08
-15 -0.15
-17 -0.15
-2 -0.36
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.16
-24 -0.01
-25 -0.15
-26 -0.15
-27 0.16
-3 -0.65
-37 0.36
-38 0.15
-39 0.15
-4 -0.65
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.42
-48 0.42
-5 -0.9
-6 -0.62
-7 -0.98
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-1 7 donor
-6 13 14 15 17 18 19 rings
-6 16 20 21 24 25 26 rings
-6 5 8 9 10 11 12 rings
-6 6 18 19 22 23 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-028A4D1C00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.8359
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.867
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18195246617018832234
-10411042 1 18411136956601152234
-10688039 33 18334014994857194724
-11045515 52 18409164433072991147
-11578080 2 17559366151125043864
-12156800 1 18052288144369678893
-12160290 23 17905010730560616572
-12166972 35 18130505361855673683
-12236239 1 17775289399559869858
-12293681 4 18187934996846195419
-12422481 6 18129118735763695395
-12516196 113 18410575115013271362
-12553582 1 18338784711038488066
-12788726 201 18261386707166678130
-13004483 165 18341323431746954794
-13134695 92 18266744756256840333
-13140716 1 18049997802231394810
-13540713 4 18057316198981333578
-13583140 156 14979671023402666922
-13590594 115 18411140255642477097
-13690498 29 18198357169383354526
-13692114 37 17838033924252648857
-138480 1 15240884959845437305
-13911987 19 17969801833314686038
-14028597 1 17604696790634341432
-14363568 33 18194125341625930268
-14713325 29 18196091036498371614
-14790565 3 17544196442131222548
-14955137 171 18337961206709419087
-15042514 8 18339080359169749264
-15081414 286 18266175213275788705
-15420108 30 17188390103238067352
-16087824 20 18266741273851525949
-17357779 13 18336814355719667076
-17492 89 18265894645434418042
-17980427 23 17846232055053363745
-1813 80 18271259290813047958
-18335252 114 18339348744067038255
-21041028 32 18410014359703475989
-21049683 271 18117288162062440964
-21236236 1 18339360738787225236
-21478907 32 18410855426047985408
-21641784 216 18114479898207947212
-22182313 1 18268122371518020264
-23175994 123 18187649140913112939
-23419403 2 17702641324880563608
-23557571 272 18339081489083518206
-23559900 14 18266170833163690011
-23845131 108 17474396777199500545
-244849 19 17558521687556056424
-249057 3 18411978101221087039
-283562 15 18334576794271402178
-4015057 19 18192710275152542299
-4144715 1 18116157856400471675
-437815 12 18408881858711325031
-4409770 3 18193553368299329861
-469060 322 16878511120181063820
-5104073 3 18267010662826514146
-513202 73 18267032652284122106
-5969126 39 18411415086410067766
-6004065 56 18194112138907187379
-6443956 14 18337672030639835085
-7164475 11 18337398149929948124
-7237137 82 18335995155944737556
-81228 2 18260830358836596200
-9971528 1 18268986651627826459
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-526.95
-10.98
-4.79
-1.09
-2.63
-6.54
-0
--11.74
-0.03
--2.75
--0.31
--0.92
-0.06
-0.52
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1142.802
-
-> <PUBCHEM_SHAPE_VOLUME>
-290.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL519697.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL519697.sdf
deleted file mode 100644
index 92331e2242328fc03c8dc03dae619b86bfda778b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL519697.sdf
+++ /dev/null
@@ -1,335 +0,0 @@
-44588881
-  -OEChem-10062122023D
-
- 56 59  0     0  0  0  0  0  0999 V2000
-   -4.1096    1.1041    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8907    1.8587   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3402   -1.0084   -0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0917   -2.0839    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5200    0.0498   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8596   -0.4829   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3331    0.8640    0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2424    0.5531    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3942    1.1732   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7679    1.4871    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8347    1.6010   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2088    1.9112    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3596    2.5302   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7982    0.2423    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9370   -1.3658    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2392   -1.9751   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9667   -0.3610   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5722   -2.7052    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6119   -0.7290   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2796   -2.0718    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2285   -3.0894    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5221   -0.7938    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9244   -3.2584    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4710    0.7859   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9567    0.8033   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6284    1.9455    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6790   -0.3232   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0225    1.9610    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0731   -0.3076   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7449    0.8343   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1731    0.8507    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8510   -0.3541    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7422    2.0537   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0658    0.4908   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7087    0.9957    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1522    2.3934    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4733    0.7112   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8942    2.1046   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5322    2.6298    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8685    1.0387    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4142    2.7609   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8129    3.4806   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0386   -1.5030   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6911   -2.5992   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6845   -2.6035    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2050    0.6806   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3212   -3.4869    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9554   -4.1305    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3130   -4.1602    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5108   -3.1587    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5796   -3.3210   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4721   -1.2795    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0845    2.8318    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1997   -1.2204   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5320    2.8582    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6230   -1.1905   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 24  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 31  3  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 35  1  0  0  0  0
- 10 36  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 47  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 21 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44588881
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-15
-25
-26
-21
-8
-29
-19
-2
-23
-27
-5
-9
-11
-18
-7
-13
-28
-10
-20
-24
-12
-4
-17
-14
-22
-3
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-14 0.57
-15 0.12
-16 0.3
-17 -0.15
-18 -0.15
-19 0.23
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.25
-23 0.26
-24 0.54
-25 0.09
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.48
-30 0.07
-31 0.48
-4 0.05
-46 0.15
-47 0.15
-48 0.15
-5 -0.57
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 -0.49
-7 -0.56
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 6 donor
-1 7 acceptor
-5 4 5 19 20 22 rings
-6 15 17 18 19 20 21 rings
-6 25 26 27 28 29 30 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-02A85F5100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-87.9427
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.705
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17894631427426713641
-10076449 9 11097855181710641444
-10165383 225 18410292501922708409
-10411042 1 17763181745852591855
-10669705 176 18342174484133566527
-10674148 151 18260826051870336184
-10835480 77 18272937115640085846
-11273773 42 17917433091237764417
-11297010 23 18201436961355151718
-11410812 94 15051744040324861464
-11475781 23 18201447982061508150
-12013929 2 18202005448586767256
-12013929 29 17764870192080674165
-12089408 11 18040996280991717710
-12098696 120 18336271162700060133
-12522641 68 18272647940341402127
-12838862 33 18338785762936301552
-13248334 5 18050569543345742955
-1361 4 9799429814221827020
-13673619 4 10953458539637416103
-14117953 113 18335423460789704892
-14394314 77 18411986832726251353
-15065858 18 17846498171875980510
-15183329 4 18343022194697374890
-15289351 153 18343018849002299386
-15350500 55 17749664087906780373
-15439362 3 18340770334459761711
-15461852 350 17274820293797817293
-15510800 12 11239706505494152045
-1577012 14 18335413569326826579
-15890870 6 18409165498494315121
-16087824 20 18408886204992161148
-19302320 297 18041003950722764109
-20105231 36 12613027276727038912
-21033648 144 18334572405389715263
-21033648 29 18268698571862157976
-21033650 10 15195013700719440539
-21298829 104 18410012143331500741
-21403212 168 18409729552290800054
-21585482 111 18263925432978240045
-22149856 69 11242241931889083278
-23389318 12 11599718502660329330
-23524908 199 17775011129313850390
-23576562 1 16701441502915934921
-23729398 52 17978518537676844807
-306946 40 17131821098357869856
-335352 9 18410574020070411052
-3633792 109 18273502260981028818
-4093350 32 17604143736385939778
-4169191 19 18410008794132651053
-437795 83 18339916001715506285
-4516262 110 18408880707269829439
-4760202 170 17131547358760327264
-5385378 56 18260548892661011618
-54039377 194 9511455628768903049
-57527295 17 13470139441224686111
-6009941 240 18259989301002192290
-6086070 43 17632007645492277971
-6327066 14 18411698777711319999
-9511036 111 13407658696818222617
-9896288 288 17896607369602118299
-99344 41 18341895208312083942
-9961470 85 18126278881539418721
-9980921 7 18186514403108184285
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-601.32
-30.24
-3.13
-0.9
-23.2
-1.91
-0.06
--27.71
-1.3
--2.71
--0.22
--1.66
--0.33
-0.15
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1302.871
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL519982.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL519982.sdf
deleted file mode 100644
index f48fb37e40559ff31cb41285dc397dd0b4db4b1b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL519982.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-5359485
-  -OEChem-10062122023D
-
- 29 31  0     0  0  0  0  0  0999 V2000
-   -0.6709    2.1186   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5435    1.8128   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0464    0.2273   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2970   -2.9083   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3501    3.1417    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8860   -0.3147    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5785   -0.4183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3532    0.7550    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7659   -1.4095    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4688    0.9547    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2663   -1.6466    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7562    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1551   -1.2273    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8515    1.1565    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7171    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6973    0.0547   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3912   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6633   -1.7026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4078   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8102   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8391   -2.0735    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2539    2.1658   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8599   -3.1287    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2724   -3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8602   -3.1280   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4935   -0.5860   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4804    1.5526   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2424    1.1800   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6350   -3.6204   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 18  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 22  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5359485
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.23
-10 0.08
-11 -0.15
-12 0.08
-13 -0.15
-14 -0.15
-15 0.63
-16 0.08
-17 0.14
-18 0.08
-19 -0.15
-2 -0.53
-20 0.15
-21 0.15
-22 0.15
-26 0.15
-27 0.45
-28 0.45
-29 0.45
-3 -0.53
-4 -0.53
-5 -0.57
-8 0.09
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 acceptor
-6 1 6 7 8 10 15 rings
-6 6 9 10 13 14 16 rings
-6 7 8 11 12 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-147
-
-> <PUBCHEM_CONFORMER_ID>
-0051C77D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.8482
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.57
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18122626046166006886
-10608611 8 18409445912197047501
-10616163 171 18194967571817120631
-10967382 1 18410856568293079654
-11132069 177 18337947999621368752
-11471102 20 18410289229094163005
-11578080 2 17241587452275332140
-11680986 33 18336271231720360323
-116883 192 18126289631999769902
-12507560 14 18271242716571065111
-12553582 1 18411133632496607030
-13140716 1 18124029297801445344
-13221675 6 18410012169322603579
-138480 1 18410573977047241952
-14178342 30 18124859399215884434
-14790565 3 18051145704232977193
-15042514 8 17400638221709701146
-15196674 1 18410856606921379079
-15442244 35 18340207375593690849
-15536298 74 18342457040803309658
-16945 1 18338516459843588421
-193761 8 18122625217336895943
-19591789 44 18265896848192575235
-20510252 161 18127406752798300328
-20645477 70 18411134719223878119
-20739085 24 18120964744510576113
-21267235 1 18411146804945402659
-21501502 16 18267020755239815375
-221490 88 18335991946802684075
-2334 1 18410575046055910978
-23402539 116 18198892617996137975
-23463225 33 18411138004636235686
-23559900 14 18412541024876534082
-2748010 2 18266172842463851764
-335352 9 18410856546765457119
-34934 24 18340199790813314822
-350125 39 18266182729468394273
-5104073 3 18410856577183890459
-69090 78 18411978066338725711
-7364860 26 18412825823852119560
-7832392 63 18340484568562152694
-8809292 202 18333735744668574011
-9709674 26 18338520845185221319
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-361.66
-6.67
-3.1
-0.59
-3.06
-0.11
-0
-0.74
-0
--1.7
-0
-0.01
-0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-814.559
-
-> <PUBCHEM_SHAPE_VOLUME>
-189.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL520144.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL520144.sdf
deleted file mode 100644
index 74c1427ea56122dc3bef5ec4b893297867dc84c2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL520144.sdf
+++ /dev/null
@@ -1,242 +0,0 @@
-24899916
-  -OEChem-10062122023D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -1.1971    1.9223   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7974   -2.0862   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8919    1.6080   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9784    2.5698    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0367   -0.9163   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5432    3.3726   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8609   -0.4973    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5897   -0.2698    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0812    1.0475    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7136    0.6090   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4728   -1.7617    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5356   -1.3124   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1064    0.4955   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4612    1.3074    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8675   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1610    2.2100    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6835   -0.7679   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9095   -1.0535   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7824   -3.0876    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3720    0.2558    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1836   -1.7495   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3194   -2.3621   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3365   -2.8776    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2038   -3.2337   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2020   -3.2300    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4926   -3.9255    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4241    0.5209    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8233    1.3266   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2756    3.2356    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2533   -1.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7440   -2.6903   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4677   -1.2105    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4671   -1.2091   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 22  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 20  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 26  1  0  0  0  0
- 20 27  1  0  0  0  0
- 21 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 21 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24899916
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.23
-10 0.08
-11 -0.14
-12 -0.15
-13 0.08
-14 0.08
-15 -0.15
-16 0.63
-17 0.08
-18 0.08
-19 0.14
-2 -0.36
-20 -0.15
-21 0.28
-22 0.15
-23 0.15
-27 0.15
-28 0.45
-29 0.45
-3 -0.53
-30 0.45
-4 -0.53
-5 -0.53
-6 -0.57
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-6 1 7 8 9 10 16 rings
-6 7 10 11 13 15 17 rings
-6 8 9 12 14 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-162
-
-> <PUBCHEM_CONFORMER_ID>
-017BF14C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-94.7648
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.649
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17980173329411179994
-10411042 1 18410856525507359238
-10608611 8 18338514252441583237
-10616163 171 18050852418148365478
-10693767 8 18128794474619123463
-10967382 1 18338799030026384070
-1100329 8 18340491045620943593
-11578080 2 16842470456373501371
-11680986 33 18264492956332398347
-116883 192 18270124487718295998
-12403259 226 18337105761251544565
-12507560 14 18343866627758739167
-12553582 1 18337660932882516914
-13140716 1 18411424981450137609
-13583140 156 14404608862499934455
-138480 1 18410855507858709348
-13862211 1 18410569557135829071
-14178342 30 17908969243256523698
-14223421 5 18049725418756125915
-14790565 3 17979366265373134144
-14866123 147 17764875692882974666
-15042514 8 17833265325507034026
-15099037 51 18337952281793433655
-15196674 1 18410573980882903077
-15442244 35 18411700993159862648
-15536298 74 18341894125425924064
-16945 1 18122626321148616357
-17492 89 18266739280089901771
-17804303 29 18411703149492083582
-18186145 218 17748820821731392983
-19591789 44 18409729543305505915
-20028762 73 18201997772589679703
-20510252 161 18055349129112228728
-20739085 24 18192176865693831105
-21267235 1 18410582781361011619
-21501502 16 18339924921353880679
-221490 88 18263651812804883202
-2297311 6 18269847428221634542
-2334 1 18410856598315600743
-23366157 5 18041840739865187924
-23402539 116 18270673169315905182
-23463225 33 18410856576856588604
-23557571 272 17985834727456048470
-23559900 14 18341608201332521800
-2748010 2 18410570678095263589
-3004659 81 18187368693156409198
-335352 9 18338797793144394541
-34934 24 18268425926704821518
-350125 39 18410015403454368793
-5104073 3 18411420613442024425
-7364860 26 18268430307566422536
-7832392 63 18268428125696668934
-8809292 202 18335424543200187882
-9709674 26 18265053720116194115
-9981440 41 17400355045466862976
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.95
-7.92
-3.3
-0.59
-0.75
-0.87
-0
--3.17
-0
-0.95
-0
-0.01
--0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-888.269
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL521470.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL521470.sdf
deleted file mode 100644
index 12192570db600a99e7d561aadf97d4e2ce274c4f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL521470.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-104860
-  -OEChem-10062122023D
-
- 42 46  0     1  0  0  0  0  0999 V2000
-    0.3291   -1.2048   -1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1326   -2.3625    1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7519   -0.9798   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8518   -1.2078   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7724    1.5877   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0291    1.2306    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6541   -1.1316   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.6515   -1.0245    0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4979    0.1293   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3902    0.2554    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5693   -2.2667    0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.4792   -2.3766    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8451    1.3714    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6339    1.4475    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7126   -2.2294   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8095   -2.4188   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7697    0.2866   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9070    0.0785   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5263   -0.9749   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6261   -1.1852   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6375    2.5011    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3188    2.6518   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4295    1.4944   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6656    1.2236    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0295    2.4274    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7027    2.6774   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3295   -0.8593    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0139   -3.1954    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9491   -3.2972   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6585   -2.3943    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3786   -3.0831   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3589   -2.2708   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6688   -2.5111   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3779   -3.2896   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1186   -2.0527   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1874    3.4661    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7883    3.5962   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4008   -2.5269    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1991    3.6262   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6006    3.3271    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1987    0.7285   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3517    2.1252    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1 35  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 19  2  0  0  0  0
-  4 20  2  0  0  0  0
-  5 23  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 20  1  0  0  0  0
- 18 24  2  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-104860
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.68
-10 -0.14
-11 0.28
-15 0.06
-16 0.06
-17 0.09
-18 0.09
-19 0.42
-2 -0.68
-20 0.42
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 -0.15
-26 -0.15
-3 -0.57
-35 0.4
-36 0.15
-37 0.15
-38 0.4
-39 0.15
-4 -0.57
-40 0.15
-41 0.45
-42 0.45
-5 -0.53
-6 -0.53
-7 0.42
-8 0.14
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-6 10 14 17 22 23 26 rings
-6 7 8 9 10 13 14 rings
-6 7 9 12 16 18 20 rings
-6 8 10 11 15 17 19 rings
-6 9 13 18 21 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-198
-
-> <PUBCHEM_CONFORMER_ID>
-0001999C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.1093
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.105
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411136935131259216
-10616163 171 18339360876236598340
-10675989 125 15813394105913684852
-10863032 1 18341611494907929485
-10906281 52 18055935211527618236
-10967382 1 18339642355492458496
-1100329 8 17616249187303118770
-11578080 2 17097472225154341468
-11680986 33 18412266146874852416
-12011746 2 18339362946653454492
-12403259 226 18411978065832388440
-12633257 1 18265894653263814320
-13140716 1 18339089279631882377
-13224815 77 18272655657557985192
-13402501 40 18411136943700127276
-13944108 23 16533402754502400333
-14223421 5 18411420656597398816
-14363568 33 17181679779109277417
-14790565 3 17764597512321253697
-15196674 1 18411980256260233308
-16945 1 18411133606510518880
-17492 89 18411980239197142799
-19591789 44 18269552904732897012
-20691752 17 17894910694384143025
-20905425 154 18413390946847872844
-21267235 1 18411990151902118407
-21279426 13 18338233752221781260
-221490 88 18411986849309183310
-22182313 1 18271820037975409534
-23227448 37 18413103957338967039
-2334 1 18050572034051039552
-23558518 356 18333735714677441529
-23559900 14 18413102849575163952
-23566358 2 18411978031509222893
-2748010 2 18194687192067327608
-3178227 256 18049176471166912017
-335352 9 18339642218064113404
-3380486 145 18194415609007052563
-34934 24 18411412899654379590
-350125 39 18411705374042634137
-3680242 22 18047471119208164962
-4280585 95 17909558255673527206
-5104073 3 18411981347155384697
-59755656 215 18410008857697129348
-8809292 202 18409169883133340689
-9709674 26 18410576205818432706
-9981440 41 18334851753371398490
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.85
-8.19
-3.48
-0.89
-1.26
-0.35
-0.11
-0.65
--0.77
--0.3
-0.25
--0.2
--0.41
-1.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1145.684
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL522251.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL522251.sdf
deleted file mode 100644
index adcf9448281ff4ca95f7e15dd64d9814b5c4304d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL522251.sdf
+++ /dev/null
@@ -1,526 +0,0 @@
-440221
-  -OEChem-10062122023D
-
- 54 56  0     1  0  0  0  0  0999 V2000
-    0.3160   -2.0146    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9252   -5.4532   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9374   -5.7879    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3423   -3.5684   -1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3840   -1.0463   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3808   -1.4936    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7769    0.4594   -0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1461   -1.6701    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9810    4.6652    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5044    1.6118   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6852    4.1101    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9800    2.1695   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3905    3.2605   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0693    3.9625   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0169   -4.4121    0.3183 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.3156   -4.6430   -0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6182   -3.0617   -0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.2380   -3.4326   -0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5069   -2.1328   -0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8891   -2.7565    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8876    0.1970   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5228   -1.0635    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8930    1.2337   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9327    0.2667    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2333    0.9288   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4562    2.4689    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9589    1.1394   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2740    0.5897    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4011    3.4419    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1781    1.9018    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7621    3.1584    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6583    1.8403   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3433    2.3900   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6930    2.7405   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1372   -4.4622    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1585   -4.8835   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8680   -3.0399   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6542   -3.3915    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2655   -2.0915   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6642   -2.7135    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6498   -3.5240    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0739   -5.4120   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3218   -6.5347    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9932   -3.6075   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5771   -0.0393   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3955    2.6868    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9041    0.8830   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0250   -0.1139    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0086    4.6792    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0133    2.3973    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2138    4.9127    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4996    1.4254    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5148    2.8488   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0386    4.0273   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 43  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 44  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 21  2  0  0  0  0
-  8 22  2  0  0  0  0
-  9 29  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 51  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 52  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 53  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 54  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 37  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 40  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 46  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 32  2  0  0  0  0
- 28 48  1  0  0  0  0
- 29 31  1  0  0  0  0
- 30 31  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 34  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-440221
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-212
-180
-168
-104
-115
-90
-65
-68
-220
-108
-93
-186
-135
-20
-70
-205
-81
-78
-155
-83
-117
-91
-169
-2
-181
-171
-25
-79
-184
-47
-3
-54
-134
-183
-198
-4
-190
-154
-130
-172
-209
-156
-187
-202
-215
-173
-112
-164
-125
-60
-144
-101
-170
-18
-43
-227
-137
-176
-119
-124
-12
-6
-22
-128
-62
-193
-67
-179
-99
-147
-159
-151
-19
-165
-33
-210
-219
-55
-95
-136
-214
-17
-24
-39
-197
-106
-221
-69
-29
-35
-122
-132
-116
-140
-15
-188
-194
-145
-28
-64
-36
-30
-196
-51
-148
-163
-120
-53
-226
-44
-182
-34
-142
-200
-27
-31
-52
-167
-160
-105
-138
-5
-127
-100
-224
-66
-13
-204
-63
-45
-23
-161
-102
-7
-150
-217
-131
-11
-109
-223
-153
-228
-97
-225
-96
-201
-191
-48
-113
-21
-89
-158
-162
-41
-71
-87
-32
-49
-46
-213
-111
-9
-178
-185
-8
-133
-85
-139
-203
-207
-192
-82
-40
-121
-103
-98
-208
-195
-218
-174
-94
-84
-37
-61
-123
-80
-222
-88
-229
-126
-206
-16
-118
-157
-56
-73
-14
-110
-72
-114
-57
-107
-74
-50
-129
-211
-152
-143
-42
-26
-92
-75
-175
-10
-86
-77
-199
-58
-146
-59
-177
-216
-189
-141
-166
-76
-149
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 0.28
-16 0.28
-17 0.28
-18 0.28
-19 0.56
-2 -0.68
-20 0.28
-21 0.63
-22 0.63
-23 0.09
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.68
-30 0.08
-31 0.08
-32 0.08
-33 0.08
-34 0.08
-4 -0.68
-42 0.4
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.45
-5 -0.43
-50 0.45
-51 0.45
-52 0.45
-53 0.45
-54 0.45
-6 -0.43
-7 -0.57
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-18
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 7 acceptor
-1 8 acceptor
-1 9 donor
-6 1 15 16 17 18 19 rings
-6 23 25 26 29 30 31 rings
-6 24 27 28 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-5
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-196
-
-> <PUBCHEM_CONFORMER_ID>
-0006B79D00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.349
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-91.389
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18410579517222699089
-10439779 11 18048592625479800363
-11059845 2 18124005053634213328
-12107183 9 18337098077998203266
-12857493 111 17331685640082786806
-13402501 40 18411139181711197065
-138480 1 17906733605045985823
-14068700 686 18339085998994916283
-15230672 131 18336550508675966574
-15320467 1 17906452486683981689
-15326921 28 18196637700426865696
-15400415 2 18410854386582750873
-15419008 145 17187546782568867728
-15890870 6 18410855473193230436
-15927050 60 18412824694376623638
-16067690 210 17468460964775887168
-16988056 13 18050845520546919734
-18681886 176 17835511631963122011
-19246450 95 18338778101721714786
-21033648 29 18270390732631134512
-21133410 127 18041280976198090741
-22889206 1 18041837295128058818
-23559900 14 18049155571660058241
-23845131 108 18410004476872652871
-25019877 29 17054175944166350327
-354706 109 18052796312047329433
-4403749 210 18191858127301779004
-508706 21 18125714840616090416
-5265222 85 18192446375292536500
-57124632 79 18412258402753496875
-5776283 40 18264223425992320318
-6371380 46 18412269450284945606
-653340 110 17979068607080198384
-6700243 42 16827605149713334572
-7399639 24 18264224637400243531
-9777508 108 18124027090647210304
-9981440 41 18335425711679342643
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-617.53
-13.53
-8.61
-0.93
-5.28
-8.53
-0.09
--19.54
-0.7
--5.09
-0.1
-0.34
--0.11
-3.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1338.592
-
-> <PUBCHEM_SHAPE_VOLUME>
-333.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL522579.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL522579.sdf
deleted file mode 100644
index 929f0447eb9497046e9c9fd7aa2fb6790517f47f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL522579.sdf
+++ /dev/null
@@ -1,288 +0,0 @@
-10089048
-  -OEChem-10062122033D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -5.5484    0.0223    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9405   -0.7250    0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2296   -1.4463   -0.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0867   -0.7236   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3034   -1.1399   -0.7442 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1834   -2.5201   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2914   -3.4872    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7335   -3.9320   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4753   -0.2224    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4054    0.7625    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0771    0.3483    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0519    1.2937    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7083    2.1219    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3545    2.6531    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3202    0.8380    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6827    3.0672    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9282    0.6622   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0338    0.5744    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2826    3.6952    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2499    0.2227   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9636   -0.0411   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3555    0.1349    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1941    0.9339   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3306   -0.4956   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1721   -1.1252    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1455   -1.4718    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1040   -2.2375   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2793   -3.8363    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6026   -3.3926    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6712   -4.1364   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3461   -4.5814   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3678   -1.5931   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8147   -0.7066    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7370    2.4649    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9375    4.1221    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5758    0.7063    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2876    3.6529   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7000    4.7059    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3969    3.5707    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7207    0.0867   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8789   -0.0600    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8204    0.7394   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6843    0.2861   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1176    1.9812   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3341   -0.6131    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7740   -2.2975    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0973   -1.7785    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2 24  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 25  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 34  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 19  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10089048
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-13
-12
-15
-10
-2
-8
-7
-4
-16
-11
-14
-9
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.57
-10 0.09
-11 -0.15
-13 -0.15
-14 -0.14
-16 -0.15
-17 -0.14
-18 -0.15
-19 0.14
-2 -0.28
-20 -0.15
-21 0.05
-22 -0.15
-23 0.14
-24 0.43
-25 0.3
-26 0.18
-27 0.1
-28 0.1
-29 0.1
-3 -0.58
-30 0.1
-31 0.1
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.34
-40 0.15
-41 0.15
-5 -0.34
-6 0.05
-7 -0.2
-8 -0.2
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 acceptor
-1 3 donor
-5 2 4 5 24 25 rings
-6 10 11 12 13 14 16 rings
-6 15 17 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0099F25800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.7169
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.373
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17774989169356971122
-10042902 136 18337110171935206559
-11088757 655 18339070609472772242
-11796584 16 18340770329974136574
-11809386 21 18334010588579809099
-11963148 33 17835515303589973526
-12166972 35 17895195570964533047
-12236239 1 17749399113324190164
-12293681 160 12396288258028313333
-12422481 6 17131838702326230287
-12633257 1 15913048789347391647
-13583140 156 17915726601355893680
-1361 4 18339642240410173530
-13690498 29 18113052749458291405
-13782708 43 18130786755112162194
-13911987 19 15069210895329505934
-14068700 675 18334294287969621365
-14844126 61 18337113376392234137
-15188451 53 18409722967668345422
-15250474 111 18188763929993158818
-15519825 34 18189033401179589538
-17138139 8 17967807297077067050
-17492 89 18052537970391845203
-17686467 74 18411411852711430200
-18927931 339 18413393116302145101
-200 152 17167870720565754500
-20028762 73 18410009957753037182
-20775438 99 17256514744289299171
-21033648 29 16628532711227490096
-21054139 6 18113898252256793002
-22956985 138 18123181565936828193
-2303208 19 17489314040811127270
-23402539 116 17458913630471189716
-23559900 14 18412536600591468033
-23569914 152 13338061663172839482
-2838139 119 8646766677614513582
-312425 54 17917721153739570515
-3504750 166 17826217507554483874
-397830 11 18130494328105445384
-4015057 19 15719691912850146748
-4144715 1 18129949949628158576
-4409770 3 18263075532069839725
-463206 1 18263368165023653059
-5104073 3 18059584654176994457
-563151 74 15338574738934192087
-6034566 193 11206234622507293263
-6673363 416 18270133413468537252
-7495541 125 18201720665409416848
-7970288 3 18267303312765484863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-15.55
-3.85
-1.39
-15.58
-0.82
-0.55
-16.83
--3.55
--7.69
--0.28
-1.33
-0.04
--1.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1112.397
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL522785.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL522785.sdf
deleted file mode 100644
index 0959f5bcb0f6eada526612a45c25cfa9b1e7092b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL522785.sdf
+++ /dev/null
@@ -1,535 +0,0 @@
-44565014
-  -OEChem-10062122033D
-
- 60 65  0     0  0  0  0  0  0999 V2000
-    4.6217   -2.4759    0.3703 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5209   -1.6509   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0688    0.9517   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6514   -1.5963    1.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0188    0.6410    0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5990    2.2418   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3953    2.8703    0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1222   -0.7933   -0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8494    2.2973    1.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6248    1.7996    1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2842   -0.0291    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9920   -0.2871    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5477    1.2903   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4452   -2.3140    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2840   -1.0157    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9086   -2.4366    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8300    1.5871   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5566   -0.6914   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8296    0.6116   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7099   -1.7234    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3863    1.8656    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1032   -1.8261   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4015   -3.6177    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9522   -3.7404    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7973   -4.3308    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4042   -1.2830   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4352   -0.4699   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9522    2.8589    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7412    4.0239    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7768   -1.0814   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8575    0.5818   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9714    3.6252    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1678   -0.0338   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2223    0.7882   -2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2325    4.3575    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6280   -2.3996   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0113    1.4046   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3979   -2.0787    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0986   -2.0443    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0618    2.6022   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7058   -0.7303    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2941   -4.0911    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8440   -4.3596    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8288   -5.3481    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7745    3.7564   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4615    5.0161    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5206   -1.7191   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1272    1.2306   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2253    0.1396   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5451    1.5984   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5575    1.6699    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1300    5.4069    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5355    4.3314    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0349    3.9166    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8578   -1.7396   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7011   -2.9486   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4437   -3.1188   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1994    0.6270    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6514    2.3158    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.9498    1.6302   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 21  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 21  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 22  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 15  2  0  0  0  0
- 13 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 14 23  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 40  1  0  0  0  0
- 18 19  2  0  0  0  0
- 20 41  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 30  2  0  0  0  0
- 27 31  2  0  0  0  0
- 28 29  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 46  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 47  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 48  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 49  1  0  0  0  0
- 34 50  1  0  0  0  0
- 35 52  1  0  0  0  0
- 35 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 36 55  1  0  0  0  0
- 36 56  1  0  0  0  0
- 36 57  1  0  0  0  0
- 37 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 37 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44565014
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-151
-11
-40
-225
-106
-70
-63
-115
-34
-148
-125
-61
-168
-165
-77
-215
-166
-117
-135
-60
-53
-145
-209
-222
-122
-10
-98
-156
-193
-130
-141
-185
-107
-184
-220
-114
-206
-30
-79
-207
-64
-192
-6
-174
-128
-161
-218
-104
-81
-202
-55
-116
-187
-8
-28
-143
-94
-37
-97
-31
-42
-175
-36
-170
-208
-108
-99
-154
-205
-152
-212
-159
-133
-190
-118
-67
-129
-216
-136
-101
-183
-178
-38
-126
-88
-197
-105
-39
-137
-211
-173
-68
-103
-186
-131
-41
-189
-27
-102
-65
-150
-80
-149
-201
-146
-110
-72
-127
-23
-164
-223
-66
-199
-12
-219
-213
-139
-83
-33
-111
-182
-214
-9
-198
-123
-132
-52
-196
-203
-217
-142
-21
-180
-35
-22
-181
-204
-124
-48
-167
-191
-2
-25
-59
-16
-46
-90
-162
-224
-177
-221
-96
-71
-169
-194
-179
-147
-140
-32
-45
-121
-75
-200
-29
-43
-56
-84
-26
-51
-113
-172
-112
-95
-160
-155
-188
-158
-62
-44
-92
-49
-82
-134
-69
-17
-76
-163
-5
-119
-153
-144
-89
-74
-100
-57
-47
-210
-15
-171
-78
-138
-50
-58
-19
-120
-87
-91
-195
-20
-176
-73
-157
-93
-14
-3
-18
-54
-85
-7
-4
-109
-86
-13
-24
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.08
-10 -0.71
-12 0.41
-13 0.31
-14 0.1
-15 -0.15
-16 0.05
-17 -0.15
-18 0.08
-19 0.08
-2 -0.36
-20 -0.15
-21 0.72
-22 0.33
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.04
-27 0.23
-28 0.37
-29 -0.15
-3 -0.36
-30 -0.15
-31 -0.15
-32 -0.33
-33 -0.15
-34 -0.15
-35 0.18
-36 0.28
-37 0.28
-38 0.4
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.4
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.27
-6 -0.62
-7 -0.58
-8 -0.57
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 7 donor
-1 8 acceptor
-1 9 donor
-4 5 6 7 21 cation
-5 1 8 22 26 27 rings
-5 9 10 28 29 32 rings
-6 11 13 15 17 18 19 rings
-6 14 16 20 23 24 25 rings
-6 26 27 30 31 33 34 rings
-6 5 6 11 12 13 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-75
-
-> <PUBCHEM_CONFORMER_ID>
-02A8021600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.7744
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10032420 55 18336263445129496380
-10864689 126 18410856546871354510
-11135609 187 18186524284904817613
-11146851 88 18335144185711202092
-11204353 107 18268711786886359446
-11621639 179 17971742274244294077
-12107698 1 18060140937692396845
-12124843 1 18337966635853667350
-12202916 173 18272654541768939142
-12522641 33 18195517315052250185
-13617811 41 18114181925729673925
-13947947 74 18411145735952473460
-14068700 675 18202001001850542040
-14725015 67 18339068316672302088
-14767858 380 18335420175313796407
-14931854 50 18337123289092116910
-14932702 115 18048629137782929828
-15160630 1 18338249240834349273
-15351339 4 18335705980197238154
-15439362 3 18267864059332046736
-15890870 6 18260274031976011286
-15927050 60 18124305262440629507
-16067689 134 17911250420790081833
-17492 54 18336557044714208330
-18608769 82 18041293136030473235
-19319366 153 18261110712579383686
-20609170 92 18050577532480149268
-20642791 35 18412257342228604659
-20775438 99 18055337291919266622
-21049683 271 18333734594482625437
-23522609 53 18126577709027146937
-23559900 14 18261395589333392157
-3534868 343 17904198135728619175
-484989 97 18262812876764003202
-5776283 40 18336552719882860888
-6371009 1 18187649068489285486
-6669772 16 18268138941058424720
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-718.69
-18.25
-5.47
-1.6
-15.63
-1.19
-0.45
-0.64
-12.57
--4.22
--3.54
--1.82
--0.02
-0.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1593.737
-
-> <PUBCHEM_SHAPE_VOLUME>
-388
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL523559.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL523559.sdf
deleted file mode 100644
index 57104f1c20943cfb3d8571e613cef31b1a0b5b7a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL523559.sdf
+++ /dev/null
@@ -1,403 +0,0 @@
-44580420
-  -OEChem-10062122033D
-
- 63 67  0     0  0  0  0  0  0999 V2000
-   -6.2540   -4.6288   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5409    3.8551    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0276   -2.2262    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4748   -2.0568   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3600    1.6357    0.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8058   -2.8448   -0.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7134   -3.6980   -0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3157   -2.4685   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4830   -2.8039    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1632   -3.9834   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2689   -4.3011    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1929   -0.7281    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9172   -0.2089    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1877    0.0778    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6363    1.1161    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7853    2.3506   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7116    1.2361   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9068    1.4028    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2169    3.6384   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6311    1.9219    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4673    3.1760    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9492    0.4732   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4432    2.1195    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8978    2.9306    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3712    0.9318    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3064    4.6950   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0357    4.4639   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8463   -0.5939   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5056   -0.8983   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2680   -0.1355    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6472    3.9247   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2611    0.7700   -2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4320   -2.0028   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8119   -3.2996    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6305   -3.8403    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4449   -2.0025   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2078   -2.1564   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4822   -2.5325    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4236   -2.5769    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1623   -4.3055   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2192   -4.3136   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3317   -4.6336    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0858   -4.8588    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1339   -0.8374   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1956   -0.2889    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6830    2.0304    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4930    2.9555    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1415    1.1135    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7216    0.9821   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1986    1.5161    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6245    5.7046   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7302    5.2995   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0291   -1.1868   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7627   -0.3423    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8066    4.9864   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9667    3.3658   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2970    3.6740    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5593    0.0690   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5112    1.7738   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1752    0.6813   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2219   -4.6940    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9964   -4.1755    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3190   -3.0789    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 24  2  0  0  0  0
-  3 33  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 33  2  0  0  0  0
-  7 34  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 44  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 20  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 22  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 46  1  0  0  0  0
- 19 26  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 28  1  0  0  0  0
- 22 32  1  0  0  0  0
- 23 48  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 50  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 34 35  1  0  0  0  0
- 35 61  1  0  0  0  0
- 35 62  1  0  0  0  0
- 35 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44580420
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-83
-77
-29
-31
-13
-80
-47
-85
-68
-81
-16
-86
-52
-66
-76
-69
-41
-63
-33
-79
-35
-22
-75
-59
-84
-70
-45
-72
-61
-78
-51
-1
-42
-9
-67
-53
-46
-82
-49
-56
-17
-57
-58
-15
-44
-30
-62
-27
-54
-34
-60
-48
-6
-18
-64
-26
-32
-8
-19
-73
-71
-7
-21
-24
-12
-20
-23
-3
-28
-74
-43
-38
-4
-55
-40
-11
-65
-39
-37
-25
-2
-14
-10
-50
-36
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.56
-10 0.28
-11 0.28
-12 0.1
-13 -0.15
-14 -0.15
-15 0.12
-18 -0.15
-19 -0.14
-2 -0.57
-20 -0.15
-21 0.09
-22 -0.14
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.05
-3 -0.28
-30 -0.15
-31 0.14
-32 0.14
-33 0.43
-34 0.3
-35 0.18
-4 -0.84
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.55
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.34
-7 -0.34
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 5 donor
-5 3 6 7 33 34 rings
-6 1 4 8 9 10 11 rings
-6 12 13 14 15 18 20 rings
-6 16 19 21 23 26 27 rings
-6 17 22 25 28 29 30 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A83E4400000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.1106
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.673
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18042125354701214386
-10254770 206 18339077082431507923
-10622 236 18341610481939238733
-11136131 41 18051126188307642712
-11409948 35 18194400229584675275
-11478447 58 18048311442546041970
-11607047 403 18125710439039692080
-117089 54 18339085998704947955
-11963148 33 18267867361908150740
-12107183 9 18341627975589715801
-12166972 35 17749682796256839836
-12174731 88 18342174480028528991
-12422481 6 17275103911952652957
-13165053 68 18339654344165753566
-13553639 21 18193848265176688315
-1361 4 18337675311973542499
-13690498 29 17823141124747873021
-14068700 675 18189059690458181352
-14664723 55 10663521739183631602
-15264996 151 18194120948665092749
-15320294 125 18190750726319369933
-15399243 27 18339094786076380875
-15467298 65 17909548707597361023
-15684393 108 17750817595583748495
-16628084 112 18266740371997571023
-17492 89 18411139173147408745
-19303781 99 18041001708949795610
-19319366 153 17549259680671706429
-20775438 99 18115873082366346048
-208703 8 18408878551507892363
-21133410 171 16552794205414951895
-22956985 138 18410005555743952736
-23569914 152 11748036999557063216
-25222932 49 17912090744020690909
-2748736 6 9367349197793876891
-2835447 4 17914904372479625776
-32027 91 18411975862994551269
-3504750 166 17756419362756828378
-397830 11 18198327474379844392
-4017518 198 17690280409298730133
-4756088 132 17975685092101670162
-50009960 94 18340192072615120519
-5047190 6 17700948155095902095
-5104073 3 17988373662734064809
-6058803 2 18267606730804327809
-6201320 77 17317632090878932835
-6201460 15 18268989972229279775
-7970288 3 18337955584475396170
-9555976 147 17775018894651735721
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.75
-21.06
-7.84
-1.5
-3.45
-1.09
--0.44
-35.48
-4.8
--0.94
--0.22
--0.92
-0.82
--5.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1499.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-370.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL523586.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL523586.sdf
deleted file mode 100644
index d34f06289f6616648722171efbae40a2b7af1029..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL523586.sdf
+++ /dev/null
@@ -1,370 +0,0 @@
-44592504
-  -OEChem-10062122033D
-
- 47 50  0     1  0  0  0  0  0999 V2000
-    3.0781   -1.0990    3.3377 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6428   -1.0920   -0.3461 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4712    3.5166   -0.1594 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4896   -1.6856    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2655   -1.4684   -0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2605   -3.0836   -1.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2118    2.0574   -1.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7822   -0.2562   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6687   -1.6032   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.1948   -0.3334   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8602   -2.8617   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9776    0.9196   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7329   -1.5160    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3138   -0.7658   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3251   -1.3434    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0676   -0.9894    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7569    0.5486   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8017    1.6548   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9527    1.3410    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9702    0.7133   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4229   -1.3488    2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8090   -1.1437    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2673    1.8493   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1169   -1.8084   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6008    2.8112   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7518    2.4972    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1833    2.7574   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5760    3.2325    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3064   -1.5004   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2248   -1.7369    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2658   -0.4276   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7032   -0.2092   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4790   -3.7390   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2787   -2.7786   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6222   -1.3259   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0346    1.3406   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8717    0.7751    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8079   -3.1933   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3489   -3.9601   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0062   -1.4932    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3476    2.1044    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8292   -2.8461   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5106    2.8248    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0242    2.4691   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1941    3.8382   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4191    4.1325    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9449   -2.3010   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 38  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 44  1  0  0  0  0
-  8 20  2  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 24  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 17 20  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 36  1  0  0  0  0
- 19 26  2  0  0  0  0
- 19 37  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 40  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 41  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 42  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44592504
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-75
-85
-55
-29
-91
-62
-28
-20
-72
-49
-89
-54
-44
-47
-80
-5
-82
-51
-96
-99
-83
-76
-98
-4
-32
-71
-50
-18
-101
-86
-38
-61
-102
-69
-41
-11
-8
-22
-31
-25
-70
-93
-45
-68
-37
-36
-81
-78
-73
-103
-21
-63
-42
-9
-97
-14
-88
-2
-27
-43
-66
-34
-57
-24
-46
-77
-84
-104
-40
-30
-10
-15
-100
-67
-12
-23
-58
-74
-64
-35
-94
-13
-90
-7
-3
-56
-60
-95
-65
-59
-6
-33
-87
-52
-79
-53
-26
-17
-19
-92
-48
-16
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.06
-10 0.14
-11 0.27
-12 -0.14
-13 0.71
-14 0.05
-15 -0.05
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.08
-20 0.11
-21 -0.15
-22 0.06
-23 -0.15
-24 -0.15
-25 0.19
-26 -0.15
-27 -0.3
-28 -0.15
-29 0.16
-3 -0.19
-35 0.37
-36 0.15
-37 0.15
-38 0.36
-39 0.36
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.27
-45 0.15
-46 0.15
-47 0.15
-5 -0.73
-6 -0.99
-7 0.03
-8 -0.57
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 hydrophobe
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 7 8 20 cation
-5 2 15 16 21 22 rings
-5 7 17 20 23 27 rings
-6 12 18 19 25 26 28 rings
-6 8 14 17 20 24 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-02A86D7800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-52.9311
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.934
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17631177386408467995
-10670039 82 18411696547889842989
-11049842 53 18126553540307935275
-11513181 2 18342468053484683414
-11578080 2 17489291015517931296
-12633046 712 16773806878372970994
-12788726 201 18265882722341187555
-13617811 41 18056178401451150863
-13782708 43 16415183621013084463
-14187579 7 18341051907898602849
-14251757 5 18131633348916070977
-14251764 38 18410019857494016036
-14739800 52 18189878968222868840
-14848178 96 17821729464024216324
-14910302 57 17489009561657652823
-15001296 14 18408599283944035077
-15021287 119 17608073287548313594
-15082195 135 18339626867972752167
-15183329 4 18339364063645917598
-15419009 47 17983016648672543142
-15575132 122 18117558432155928205
-20693207 138 16988272204875975099
-21033650 10 18341892969869225859
-21864079 5 18260545597882414881
-23559900 14 18058723594485447318
-312425 83 18343028769981530046
-3610482 184 18189920684854703284
-38570 142 18042985189282017002
-437795 70 18266199257319961268
-57527295 17 18336274483538403254
-5895379 119 18267573620810427728
-5912855 24 18260266356922656131
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-573.53
-13.51
-3.9
-2.19
-3.06
-2.12
-1.64
-2.62
--6.02
--3.93
--0.55
-1.01
--1.52
--3.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1230.624
-
-> <PUBCHEM_SHAPE_VOLUME>
-321.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL523823.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL523823.sdf
deleted file mode 100644
index 1c79e3cfed9f6047617f88176a8bef4440957322..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL523823.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-25032704
-  -OEChem-10062122033D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    4.7123   -0.9699    0.1869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9601   -0.4090    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9131    2.6821   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0761    1.9472   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8763    1.8893   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4525   -1.3691    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9473   -1.3445    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7138   -0.5585    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7076   -0.7730    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5941    0.8479   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8807    0.5489    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2794   -2.8141    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7518    1.4763   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0181   -1.0832    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7209    1.6774   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3333    0.8046   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1293   -3.4196   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1428   -0.2544    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9945    1.1215   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4386   -3.0617    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2132   -3.2902    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1964   -2.1468    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1402   -2.3233    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6075    2.7534   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6458   -3.2460   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0638   -3.0239   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2492   -4.5029   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7719    2.8663   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 13  2  0  0  0  0
-  4 19  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 14  2  0  0  0  0
-  9 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 20  1  0  0  0  0
- 12 21  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 17 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 19  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25032704
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.18
-10 0.09
-11 0.03
-12 0.37
-13 0.47
-14 -0.15
-15 -0.15
-16 0.71
-18 0.18
-19 0.08
-2 -0.13
-22 0.15
-23 0.4
-24 0.15
-28 0.45
-3 -0.57
-4 -0.53
-5 -0.57
-6 -0.57
-7 -0.52
-8 0.1
-9 0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 3 acceptor
-1 4 donor
-1 5 acceptor
-1 6 cation
-1 7 donor
-5 2 7 9 11 16 rings
-6 6 8 9 10 11 13 rings
-6 8 10 14 15 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-017DF80000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.3041
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.7
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18410845547565533099
-10411042 1 17041481086344288002
-10608611 8 18410008862008323368
-10616163 171 18410293566958455811
-10967382 1 18410012134709664122
-11132069 177 18412539890572683872
-11578080 2 16841631554570800090
-12035759 4 18056167311834770423
-12500047 106 18269550701536227376
-12715332 25 18272649060789327710
-13140716 1 18409735049448090673
-13380535 76 18337390435657202275
-14178342 30 17909261391395971480
-14790565 3 18410867537719538928
-15006816 218 18268713818289254750
-15042514 8 18409448128411339050
-15099037 51 18410857625409253846
-15196674 1 18409167722743763216
-15309172 13 18411990151917553099
-15442244 35 18409164433262849810
-15475509 8 16189477746431486781
-15536298 74 18412262852677095376
-16945 1 18194405485394400537
-17804303 29 18411140221324644048
-18186145 218 18272100382732318360
-193761 8 17761773962086042185
-19591789 44 18410575123323533611
-200 152 18060411396130688589
-20028762 73 18058448875835724391
-20510252 161 18343588464165131161
-20645476 183 17824281473177224934
-20739085 24 18190770594469218785
-20905425 154 17980201881293167582
-21267235 1 18408612460771336795
-21501502 16 18266454494109338326
-21524375 3 18410009931413001595
-2334 1 18338236076062884073
-23402539 116 18342447132625137318
-23419403 2 15822340346728176513
-23463225 33 18334857216458638664
-23559900 14 18342174454347986672
-238 59 17467589799458614957
-2748010 2 18409733988606933959
-335352 9 18337108939052570692
-34934 24 18192989538035705872
-350125 39 18336829684991066360
-43471831 8 18263641762581676962
-5104073 3 18408886247914895976
-54173680 148 18192714672576372610
-58051976 378 18268707212586991780
-6138700 20 18122910829000875614
-69090 78 18411415150486475962
-7364860 26 18053101722612522935
-81228 2 17833814341869031499
-8809292 202 18260271845288687258
-9709674 26 18339647844872340398
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-359.44
-6.89
-3.1
-0.67
-1.79
-1.56
-0.05
--1.91
--0.34
--0.12
-0.55
-0.06
-0.22
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-788.524
-
-> <PUBCHEM_SHAPE_VOLUME>
-195.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL52387.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL52387.sdf
deleted file mode 100644
index 6a641b3b90e971ab0d50620ac77fbf1291985b64..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL52387.sdf
+++ /dev/null
@@ -1,639 +0,0 @@
-5097
-  -OEChem-10062122033D
-
- 52 54  0     1  0  0  0  0  0999 V2000
-    5.4705   -1.8798    1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7476    2.6930   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0590   -2.0430    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1150    0.2939   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4808    2.7410   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0018   -0.9228    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1199    0.1841    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1069    3.1743   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5066   -2.1325    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.3426    1.3902   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0419    1.4417   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9317   -3.5383   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7152    0.2262    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3683   -0.8468    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6169    3.4661   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8882    2.8163    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8333    2.7060   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0490   -1.8133    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3935   -3.9101   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8637   -1.0384    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3409   -0.7586    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0155   -0.5606    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0133   -0.7019   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3861   -0.3015    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3837   -0.4427   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0700   -0.2425    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0452    4.2697   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9240   -1.4264   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5843   -4.2858    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0256   -3.6072   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5103   -2.8867    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6515    4.5460   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0583    1.7385    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8681    3.3057    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3524    3.1440    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2605    2.9601   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8137    3.1880   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9963    1.6233   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7617   -0.8145    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6864   -2.5324    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6076    1.0733    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7813   -4.8886   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3011   -3.9718   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7032   -3.1781   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6073   -1.6948   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6062   -1.5919    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7851   -1.2152    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4920   -0.6024    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4881   -0.8544   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9205   -0.1451    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9164   -0.3963   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1370   -0.0404    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 47  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 14  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  2  0  0  0  0
-  7 13  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 41  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 18  1  0  0  0  0
-  9 28  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 19  1  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 45  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 50  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5097
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-195
-311
-221
-275
-237
-43
-351
-174
-172
-276
-212
-283
-150
-291
-313
-64
-320
-93
-297
-299
-186
-338
-205
-248
-331
-265
-252
-307
-145
-97
-324
-127
-285
-279
-228
-332
-292
-129
-352
-164
-180
-156
-119
-56
-296
-353
-219
-328
-60
-202
-185
-31
-190
-302
-102
-245
-224
-192
-244
-217
-316
-100
-350
-155
-117
-233
-138
-266
-344
-181
-142
-147
-166
-141
-130
-210
-294
-88
-170
-168
-263
-301
-165
-110
-111
-277
-61
-333
-346
-240
-39
-260
-243
-203
-261
-196
-67
-42
-312
-183
-48
-321
-128
-197
-80
-209
-342
-98
-300
-232
-239
-112
-348
-159
-86
-236
-194
-213
-157
-304
-77
-235
-268
-264
-198
-158
-318
-241
-23
-114
-90
-50
-286
-132
-322
-315
-238
-177
-207
-113
-120
-308
-187
-74
-326
-137
-334
-347
-360
-51
-257
-188
-199
-6
-278
-118
-136
-73
-262
-325
-65
-14
-310
-124
-7
-259
-341
-191
-329
-143
-182
-152
-251
-161
-71
-18
-40
-33
-103
-358
-335
-254
-231
-319
-140
-189
-234
-229
-134
-314
-8
-32
-85
-225
-139
-282
-249
-250
-289
-70
-359
-200
-72
-230
-89
-272
-81
-208
-255
-173
-148
-258
-298
-63
-280
-295
-22
-116
-26
-354
-95
-293
-96
-66
-101
-167
-330
-317
-151
-223
-178
-339
-273
-45
-78
-349
-9
-68
-336
-169
-327
-306
-271
-154
-108
-44
-340
-153
-305
-49
-201
-337
-46
-216
-284
-69
-309
-214
-281
-269
-115
-146
-253
-220
-179
-288
-109
-323
-107
-175
-4
-222
-204
-99
-125
-227
-171
-121
-105
-5
-94
-27
-123
-53
-267
-37
-131
-52
-246
-270
-290
-163
-82
-76
-355
-19
-91
-126
-343
-356
-36
-256
-247
-215
-12
-184
-162
-193
-47
-54
-55
-357
-176
-122
-58
-206
-287
-41
-226
-133
-79
-13
-83
-29
-75
-35
-20
-30
-11
-104
-274
-303
-25
-211
-149
-28
-10
-135
-21
-218
-144
-160
-242
-24
-57
-3
-84
-62
-92
-345
-17
-2
-59
-16
-87
-15
-34
-106
-38
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.68
-10 0.11
-11 0.23
-13 0.41
-14 0.72
-15 0.04
-18 0.28
-2 0.05
-20 0.51
-21 -0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-3 -0.87
-31 0.4
-32 0.15
-4 -0.57
-41 0.4
-47 0.4
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-6 -0.62
-7 -0.87
-8 0.26
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 1 donor
-1 19 hydrophobe
-1 3 donor
-1 7 cation
-1 7 donor
-3 2 5 15 cation
-3 8 16 17 hydrophobe
-4 3 4 6 14 cation
-5 2 5 10 11 15 rings
-6 21 22 23 24 25 26 rings
-6 4 6 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-000013E900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.0875
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.026
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266179422813204734
-10693767 8 18202292419934805006
-11135926 11 18338233894019401821
-11265709 11 18337670815142848507
-12107183 9 18127141767045116513
-12236239 1 17775010145798201685
-12730499 353 18190469440083797657
-13073987 5 18340494460931723099
-13140716 1 18266456516585923456
-13533116 47 18413110580732236931
-13782708 43 17676493869732659467
-13785724 45 18127424353643188863
-13955234 65 18411701023293225458
-14739800 52 17346030186135905689
-14790565 3 17614851037862189356
-15042514 8 17689720757700181434
-15081414 286 18187930625049834621
-15250474 111 17987224703153390191
-15420108 30 17983844855874788834
-15475509 84 17988085482912719177
-1577012 14 18059581317646651433
-15927050 60 17979074113813717526
-17980427 26 17556555953575559261
-1813 80 18271251499610659959
-18222031 100 18341896238407961063
-1979834 28 18271795831529426970
-20645477 70 18335134323970593391
-21033648 29 17385997387388707631
-2132832 1 18272374135774907297
-21478907 32 18122344575547229251
-22182313 1 17895737565798936637
-23559900 14 18410571816483559131
-24771293 8 18272640256259215730
-25147074 1 18342189833998717641
-314173 85 18339080376523873827
-3411729 13 18188489202414870328
-3421961 26 18410576179953638075
-394071 54 18412825785113375802
-4394409 98 14377075626599555407
-5104073 3 18337117864812484723
-5385378 56 18339367473348914033
-59755656 215 18335986462261465484
-70251023 43 18264777570872297282
-8863177 126 17822869679363661923
-9841814 1 18260261919767290778
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-499.31
-14.7
-4.64
-1.25
-26.95
-0.36
-0.04
--6.5
--1.42
--10.72
-1.26
--0.32
--0.51
--0.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1053.684
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL524266.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL524266.sdf
deleted file mode 100644
index 7e5318fcef7b3f3db78bd905d1338b1ffae6f4c5..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL524266.sdf
+++ /dev/null
@@ -1,275 +0,0 @@
-16757525
-  -OEChem-10062122033D
-
- 34 36  0     1  0  0  0  0  0999 V2000
-   -2.2601   -3.7671   -0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7926    3.1313    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0921   -0.4741   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8194    1.2211   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6300   -0.7236   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8481    0.1678    0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5194   -2.1012   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5820   -0.9638   -0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.4007   -0.0829   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7302   -0.0684   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9709   -1.6781    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4508    1.2693   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7141    1.9757    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7027    0.6131   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1152    1.7086    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1084   -2.9006    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1413    0.5113    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9315    1.6088    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2913    1.3753    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9721   -0.8225   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3680   -1.7025   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5638    0.1762   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7040   -0.5632   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9152   -1.0084    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0089   -2.0240    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2380   -1.4127   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7321    1.6626   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1999    2.7173    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0467   -2.6614    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4232   -3.4186    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5437    2.6009    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9922    2.1770    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5220   -2.2258   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9019   -2.8765   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 13  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 22  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 16  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16757525
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-30
-17
-33
-37
-14
-20
-31
-12
-45
-27
-2
-44
-28
-4
-24
-7
-43
-23
-8
-6
-35
-18
-26
-5
-32
-11
-29
-19
-34
-16
-15
-42
-22
-40
-10
-36
-13
-39
-3
-41
-21
-38
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.34
-10 0.3
-12 -0.09
-13 0.72
-14 -0.2
-15 -0.15
-16 0.34
-17 0.36
-18 -0.15
-19 0.16
-2 -0.57
-20 0.72
-26 0.27
-27 0.37
-28 0.15
-3 0.03
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-4 -0.73
-5 -0.62
-6 -0.62
-7 -0.9
-8 0.18
-9 -0.33
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 7 donor
-4 5 6 7 20 cation
-5 3 9 12 14 15 rings
-6 4 8 9 10 12 13 rings
-6 5 6 17 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-00FFB31500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.8392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.842
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 18130216163915776528
-10616163 171 18411139181742494726
-10906281 52 18271260395157732501
-1100329 8 17617659852147620355
-11036077 51 18339645512683785617
-11405975 8 18410573947113976304
-11552529 35 17701264869398339683
-12553582 1 17832718133102936335
-12555020 224 18335974260285569455
-13135754 10 17097809891441653427
-13140716 1 18195533825127699041
-13583140 156 18059570351777714088
-14115302 16 18114744936154677581
-14223421 5 18268992166656186096
-15042514 8 18335990869557118619
-15196674 1 18342454803642566564
-15420108 30 14892158393292664800
-17492 89 18337392737981628218
-17834074 16 18410012152274752618
-18186145 218 17968090898331249908
-200 152 17775558745416606605
-20510252 161 18342176661571111817
-20645477 70 18060416889900211022
-21065198 57 18411138030875557328
-21267235 1 18341619187236502740
-21339142 51 18336539538475203381
-221490 88 18339366361579689864
-23402539 116 18341604928694302957
-23559900 14 18411414017100322056
-335352 9 18125440800491409588
-3421961 26 17255407544764684123
-4214541 1 18341329994451916100
-4921388 177 17385730226483174099
-5104073 3 18341891875364338648
-54173680 148 18337674225716016585
-559249 180 18195804068670030398
-77779 3 18413387614417792956
-8809292 202 18410576171305635563
-9709674 26 18341896290232054662
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-373.54
-8.94
-3.2
-0.79
-8.73
-1.63
--0.03
-1.04
-0.45
--2.8
--0.7
--0.42
-0.18
-0.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-816.542
-
-> <PUBCHEM_SHAPE_VOLUME>
-203.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL526133.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL526133.sdf
deleted file mode 100644
index 7421710ccfd449f4c53bce13036693c9e1eab583..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL526133.sdf
+++ /dev/null
@@ -1,257 +0,0 @@
-16661285
-  -OEChem-10062122033D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-   -1.5677   -3.9138   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2816   -1.7709   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5073    0.8756    0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0318   -2.3110   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4257    2.1277   -0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6938   -0.6050    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3867    1.0895   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2822   -1.0510   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3179    0.1983    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0463    0.6881   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0287   -0.4368   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6494   -1.4798    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7669   -0.0048    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9875   -1.0950    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1737    0.4870    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1342    2.2541   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2790   -2.7305   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2891    1.5574   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1413    0.2904    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3718    2.4314   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2240    1.1643    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3392    2.2348    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3369    1.3800   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3725   -2.4813    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5286    1.0281    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7308   -1.7723    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7893    3.1897   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2481   -2.0704   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4110    0.5407    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5481    1.7247   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0660   -0.5362    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4623    3.2642   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9771    1.0120    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1822    2.9152    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 17  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  7 16  1  0  0  0  0
-  8 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 24  1  0  0  0  0
- 13 25  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 27  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16661285
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-9
-10
-8
-3
-5
-4
-7
-2
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 -0.15
-11 0.08
-12 -0.15
-13 -0.14
-14 -0.15
-15 0.03
-16 0.14
-17 0.84
-18 -0.15
-19 -0.15
-2 -0.54
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.27
-3 0.3
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.66
-5 -0.71
-6 0.09
-8 0.35
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-5 3 5 7 9 16 rings
-6 15 18 19 20 21 22 rings
-6 2 4 8 11 13 17 rings
-6 6 7 9 10 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-00FE3B2500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.2158
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.929
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17547290459620435295
-10493431 412 18411141342200416517
-12107183 9 18264197029366009794
-12363563 72 8790594940542149809
-12390115 104 18271822228160855995
-12403259 415 18262807250662462773
-12892183 10 17530969038454790011
-13103583 49 11675169095002889021
-13540713 5 18263909073241697898
-13544653 18 9871458838025641923
-13583140 156 16950548961822451031
-13785724 45 17689151215194189418
-14508225 48 17767390654613861399
-1454969 45 18411981391265833575
-14767858 380 18200012020503406277
-14790565 3 18341900632344394385
-15188451 53 15285655334525962121
-15196674 1 18409448076659974672
-15342168 16 18412264995881496589
-15475509 35 16299232276710582018
-15778101 99 18339928220606357572
-17834072 32 18411136922241193109
-18785283 64 18194401078695489351
-204376 136 18341332198033623187
-20645477 56 18412831312651349887
-20715895 44 18121212083097942721
-21033648 29 18340476807630498601
-21033650 10 14979687545951853491
-21120745 212 17833560367942515503
-21236236 1 18341894134580666423
-21421861 104 17895741908527545298
-22224240 67 18411429397757868339
-22950370 63 9006765515105982045
-23227448 37 18339643437887579437
-23559900 14 18131356289587974166
-25147074 1 18339061770419774186
-283562 15 18120365712442429547
-335352 9 18338796711556843662
-3472631 163 18342178890258257348
-350125 39 18341332297070844891
-394222 165 18191301585692187099
-474 4 18269836415729912259
-5104073 3 18261384603196913434
-6327066 14 18409162204064566973
-633830 44 17844256129405072141
-636775 72 17690280839513378068
-77188 2 17259059022806739951
-7808743 9 18338797922167785240
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-426.96
-12.53
-3.27
-0.86
-1.32
-2.05
--0.08
--11.07
--2.04
--0.93
-0.86
--0.57
--0.08
--0.59
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-962.694
-
-> <PUBCHEM_SHAPE_VOLUME>
-224
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL52654.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL52654.sdf
deleted file mode 100644
index 152631c3d2d98b9dc9cd5423dfa49c89e633b8dd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL52654.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-11729563
-  -OEChem-10062122033D
-
- 56 61  0     0  0  0  0  0  0999 V2000
-   -0.7479    4.0592    0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5528    2.1038   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0775    0.4530   -0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0886   -0.9413   -0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8322    3.4311   -0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7656   -2.0123   -2.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3672    0.1322   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5392    0.8859   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6520   -1.3766   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8656    0.5108   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0122   -1.6652   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7333    0.1972    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0368    1.0565   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    1.1959    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4265    0.6561    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3865   -1.2753   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2633    1.7865   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4710   -0.3994    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1756    0.5140    2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3854    1.2096   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8531   -0.5302    3.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5390    3.2343   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5503   -0.0811    3.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6293   -0.1553   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4171    2.2689   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1097   -1.2041   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4277   -0.6863   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1855   -2.3562   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4876   -1.2813    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6221   -3.5865   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9266   -2.5053    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9923   -3.6389    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2883    0.4743   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6212    0.6880    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3794    1.9672   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8674   -1.8878   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6366   -1.8230    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8752    0.8787   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6729    1.0262   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1936   -2.7455   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9821   -1.3978   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1173    1.3362   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4513   -0.9855   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5770   -2.3517   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1951   -0.7760   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4841   -0.7592    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1898    0.8597    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3983   -0.9894    4.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0910   -0.1935    4.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3008    4.3297   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0737   -0.2419   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7143   -2.6476   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4438   -0.4070    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6733   -4.4696   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2196   -2.5705    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3362   -4.5794    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 50  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 42  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 46  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 47  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 48  1  0  0  0  0
- 23 49  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11729563
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-7
-45
-1
-51
-35
-52
-26
-32
-47
-21
-41
-20
-46
-53
-13
-48
-22
-42
-8
-25
-49
-27
-19
-50
-34
-36
-29
-23
-30
-43
-2
-40
-9
-37
-10
-33
-4
-14
-15
-5
-16
-3
-12
-6
-44
-39
-11
-18
-28
-17
-38
-24
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.27
-11 0.27
-12 -0.15
-13 -0.3
-14 -0.05
-16 0.27
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.06
-21 -0.15
-22 0.62
-23 -0.15
-24 -0.05
-25 0.62
-27 -0.3
-28 -0.15
-29 -0.15
-3 0.05
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.81
-42 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.37
-51 0.15
-52 0.27
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-6 0.03
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-1 6 donor
-5 3 12 13 14 15 rings
-5 5 17 20 22 25 rings
-5 6 24 26 27 28 rings
-6 12 15 18 19 21 23 rings
-6 26 28 29 30 31 32 rings
-6 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-00B2FA9B00000007
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.76
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 14563395933990125670
-10675989 125 16759732846539491404
-107951 10 18191308178688298279
-10928967 22 17846208999427313470
-11578080 2 17632002165530954105
-12160290 23 18195500655180031781
-12553582 1 18191290762617076667
-12633257 1 15481842319029296459
-12714826 92 18060136539640376865
-12788726 201 18260535720180495729
-13103583 49 15913060870668811198
-13994607 96 11602827925195354215
-14114206 34 17968642896233929493
-14251757 5 18409443653186798397
-14713325 29 18338809922216492575
-14932701 244 17895767303946453308
-14950920 106 15625380289059676199
-15484559 13 13563238131289271004
-16114785 44 14978844151597406251
-17909252 39 18194690499672557252
-18603816 31 17753902615106745078
-19315092 285 12027804360946538548
-19319366 153 17168700800610976273
-20505436 4 17605560942064861801
-21792965 302 17604987203411952277
-22393880 68 17603854641920675276
-23536364 44 17458910451894717227
-23559900 14 18130773543724285420
-4058900 60 17831860145357446797
-4073 2 18410577250281476118
-437815 12 18265052608521388023
-484985 159 17203612562466985343
-56638632 33 17337577957065352646
-57527573 199 16053546425464948785
-59755656 520 17386014910069518824
-70251023 43 18049438442511969007
-70634741 139 18201727267364780358
-7970288 3 18123191461383424103
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.88
-11.85
-3.9
-2.74
-19.94
-1.04
-2.72
--7.73
--6.61
--6.51
--0.71
-0.49
--0.93
-1.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1415.872
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL529663.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL529663.sdf
deleted file mode 100644
index 39e818271d7f1b44b19a74523f20ef98b29955d0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL529663.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-24894117
-  -OEChem-10062122033D
-
- 47 50  0     0  0  0  0  0  0999 V2000
-   -0.8644   -4.0055   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1335    1.6377   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4999   -0.0146    1.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8703    1.7206   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4709   -3.9837   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6972    1.1673   -1.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7096   -1.7321   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4053   -0.4416   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3810   -1.9486   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5070   -2.9979   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3665    0.6606    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7262   -0.9927   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2062   -3.4247   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1853    1.6563   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2314   -0.0998   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7113    0.9071    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5987   -0.9537    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9095   -0.1203   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3825    2.8915    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9654    0.7911   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6546   -0.0424    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8380    0.8299   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8993    2.1380    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7225    3.1135    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4665    2.8966   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2422   -0.9395    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1068    1.2868   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1055   -3.1731   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1253   -3.0668    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6425   -4.9833   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5316   -0.6401   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3255    1.6717   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0731    0.1572    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4065   -1.6503    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2404   -0.1458   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0232    3.6515    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3979    2.3329    3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8545    4.0624    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6963    3.4554   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3828    2.7537   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8172    3.4727   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0104   -0.7787    3.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2754   -0.7480    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3437   -1.9765    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8278    2.1042   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4942    0.4195   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9833    1.0409   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 20  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 21  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 15  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 16  2  0  0  0  0
- 12 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 22  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 27 47  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24894117
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-17
-14
-6
-12
-7
-19
-20
-18
-1
-5
-13
-9
-3
-16
-10
-15
-8
-11
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-35
-1 -0.57
-10 0.44
-12 0.03
-13 0.62
-14 -0.15
-15 -0.3
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.36
-20 0.08
-21 0.08
-22 0.08
-23 -0.15
-24 -0.15
-25 0.28
-26 0.28
-27 0.28
-3 -0.36
-30 0.37
-31 0.15
-32 0.27
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.36
-5 -0.73
-6 0.03
-7 -0.09
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-1 6 cation
-1 6 donor
-5 5 7 9 10 13 rings
-5 6 8 11 14 15 rings
-6 11 14 16 19 23 24 rings
-6 12 17 18 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-017BDAA500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-98.0871
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.923
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10064457 181 18054254242852870664
-10165383 225 18194710226282923660
-10366900 7 18044102254610027983
-104564 63 17048516307067549518
-11578080 2 18191612803702290689
-11582403 64 16884920220877875885
-12156800 1 14734405386818891404
-12293681 4 16682305220367359277
-12730499 353 18411985754451193187
-12788726 201 17622135276678661959
-128993 33 18338515364959555680
-13134695 92 17695036943701834438
-1361 2 18337378448904639573
-13911987 19 18123208809304920238
-13965767 371 18189033422063613692
-14468879 13 18261387871524762865
-14787075 74 17485638575176593871
-14955137 171 18268143159307822378
-151778 21 18409740572786887840
-18219364 16 18341338876185438472
-18981168 100 18270391810487680960
-19930381 70 18341600517494156577
-21033648 29 18340210794762789921
-22122407 14 17843988961218204705
-23536364 44 17764893311551058014
-23559900 14 17749963128729902319
-238 59 18268408188321214495
-25222932 49 16371588010683566705
-3493558 16 16901511894296748898
-350125 39 18267582584397254570
-3524813 1 18266761201734030874
-469060 322 17610893874064893283
-495365 180 18337662019445322205
-5252454 2 18267318692915829292
-57527306 92 16700362753154319666
-6287921 2 17330852716620801232
-6442390 28 18339360893532765527
-7808743 9 18047475805545589964
-81228 2 17688309405782634414
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-522.21
-7.04
-4.42
-2.25
-3.84
-3.44
-0.81
--4.99
-0.48
--2.46
--0.21
-1.26
--1.51
-2.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1157.931
-
-> <PUBCHEM_SHAPE_VOLUME>
-283.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL535331.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL535331.sdf
deleted file mode 100644
index 4e4294a1dd196881c2f1f8dfcb16f690fbb591de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL535331.sdf
+++ /dev/null
@@ -1,271 +0,0 @@
-2850534
-  -OEChem-10062122033D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    3.8255    1.9948   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2120   -1.4332    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7043    0.7308    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9372   -0.9129    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0777   -0.0268   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8309   -0.2361   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6518    0.8937    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4850    0.2256   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5141    1.6011   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4151   -0.7749    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4315   -1.5108   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0714    0.5741    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0488    0.8122    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2707   -0.4751    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2805   -0.5552   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8278   -1.6076    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6220   -0.4627    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7341   -1.2300   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0913    1.5406    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7365   -0.2544   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4229    1.1069   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1419    2.9546    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7251    2.3406   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8281   -2.4141   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6680    1.7029    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0730   -2.4355    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4040   -1.6536   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2966   -2.5881    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7046   -0.5610    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9749   -2.2870   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8581    2.6005    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7248   -1.9077   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7791   -0.5623   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2240    1.8416   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 15  2  3  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 13  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 24  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 17  1  0  0  0  0
- 13 25  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 28  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 21  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2850534
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-16
-13
-22
-20
-6
-18
-2
-7
-15
-8
-5
-12
-14
-9
-17
-23
-4
-3
-21
-11
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.03
-10 -0.15
-11 -0.15
-12 0.23
-13 -0.15
-14 0.27
-15 0.48
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 0.27
-23 0.15
-24 0.15
-25 0.15
-26 0.27
-27 0.06
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.4
-33 0.15
-34 0.15
-4 -0.44
-5 -0.49
-7 -0.15
-8 -0.09
-9 -0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 cation
-1 1 donor
-1 2 donor
-1 4 donor
-1 5 acceptor
-4 2 3 4 14 cation
-5 1 6 7 8 9 rings
-5 2 3 10 12 14 rings
-6 10 12 18 19 20 21 rings
-6 6 7 11 13 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-002B7EE600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.462
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.994
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18337107844063497349
-10411042 1 18121780518668963570
-10595046 47 18340205301256303695
-10638233 991 15864081974426807038
-11315181 36 18202567285283751137
-11524674 6 16272209721807033287
-11719270 70 17917711271357608046
-12091667 2 18413108373140405355
-12107183 9 17762619482153759538
-12166972 35 18409169934705239817
-12236239 1 18412825789275999459
-12516196 113 18059855069338669360
-13167372 99 18343023259338042017
-13533116 47 13973697083432037444
-13785724 45 17836367047619690038
-14170010 4 18410572903627009016
-14251752 14 18272087175918892961
-14251764 18 18335419080291567358
-14341114 176 18408608062724702196
-14933364 13 18408605859543557869
-15183329 4 18412266107866563144
-15196674 1 18410293635704416673
-15537594 2 14490469806975033521
-15778101 99 18411702042197850617
-17844677 252 18410300215531056121
-19489759 90 17967814955736464705
-20281389 69 18407758135983960841
-21267235 1 18409736157296367090
-21315763 129 18412545418496553405
-21315763 28 18411135849074362479
-221357 26 18407757028156666124
-23402539 116 18201433692694744989
-23536379 177 18411418401502328179
-23559900 14 18411132580250920113
-23569943 247 17242723196047420298
-29717793 49 17989211434648454924
-3004659 81 18408322181639021216
-3014965 18 18336542725177536470
-328311 84 18261399940066444299
-3545911 37 18410575093258288257
-4073 2 17968663834268589050
-4214541 1 18410575089306199329
-4325135 7 18273492391098489343
-5104073 3 18410293635487847427
-542803 24 17458346351005708533
-54446538 1 18411981364667932665
-59755656 215 18334296431332635142
-59755656 520 17822007631871425643
-9996256 80 18410572903315824631
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.27
-20.62
-1.68
-0.6
-5.55
-0.21
-0
--0.38
-0
--0.61
-0
--0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-918.246
-
-> <PUBCHEM_SHAPE_VOLUME>
-215.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL53596.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL53596.sdf
deleted file mode 100644
index 67f4b4f6cdca7ef377c02bf6a8bb7a9fe89c0fce..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL53596.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-9889351
-  -OEChem-10062122033D
-
- 59 64  0     0  0  0  0  0  0999 V2000
-   -0.5199    4.1720   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4339    2.0563   -1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1714    0.4316   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1162   -1.2071   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6481    3.4633   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8107   -2.2447   -1.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4304   -0.0622   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6668   -1.5521   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6451    0.7678   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9965   -2.0214   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9376    0.2099   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8604    0.4751    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1303    0.9197   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1270    1.2866   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5752    1.0108    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3839   -1.7068   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1264    1.8425   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6107    0.0855    2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2802    1.2211   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0089    1.1660    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5779   -0.1770   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3501    3.3053   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0283    0.2485    3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7476    0.7801    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2817    2.2635   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0644   -1.0030    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4328   -0.9718   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2012   -2.2931   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4017   -0.7734    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6603   -3.3693    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7951   -3.3658   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8627   -1.8403    2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9892   -3.1176    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3297    0.0518   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8491   -2.1442   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6686   -1.7738    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7542    0.8008    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5162    1.8087   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1458   -3.0703   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9415   -1.9870   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9262    0.3475   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7769    0.7973   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1867    0.9662   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4248   -1.6520   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5430   -2.7488   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2244   -1.1330   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6074   -0.3308    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9877    1.5799    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5841   -0.0444    4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3157    0.8974    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0872    4.3614   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0920   -0.7349   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3102    0.2163    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7610   -4.3661    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4404   -3.0362   -3.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1214   -4.1277   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8130   -3.7543   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1246   -1.6689    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3491   -3.9319    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 51  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 35  1  0  0  0  0
-  8 36  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 20  2  0  0  0  0
- 16 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 25  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 48  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 27  2  0  0  0  0
- 23 24  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 32  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 31 56  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9889351
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-9
-49
-51
-1
-30
-22
-35
-27
-47
-26
-45
-20
-42
-48
-2
-13
-50
-12
-38
-44
-10
-46
-37
-23
-41
-31
-24
-36
-29
-14
-32
-8
-21
-15
-16
-25
-43
-39
-4
-6
-11
-3
-33
-19
-5
-17
-34
-7
-18
-40
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.27
-11 0.27
-12 -0.15
-13 -0.3
-14 -0.05
-16 0.27
-17 0.06
-18 -0.15
-19 0.06
-2 -0.57
-20 -0.15
-21 -0.05
-22 0.62
-23 -0.15
-24 -0.15
-25 0.62
-27 -0.3
-28 -0.15
-29 -0.15
-3 0.05
-30 -0.15
-31 0.26
-32 -0.15
-33 -0.15
-4 -0.81
-43 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-58 0.15
-59 0.15
-6 0.05
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 3 12 13 14 15 rings
-5 5 17 19 22 25 rings
-5 6 21 26 27 28 rings
-6 12 15 18 20 23 24 rings
-6 26 28 29 30 32 33 rings
-6 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0096E64700000009
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.027
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.083
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 13913188729261924638
-10675989 125 9435526623724723215
-107951 10 18043251228541917927
-10928967 22 18201432614743421510
-11488393 25 18055904631730132944
-11578080 2 17916857036611460753
-12160290 23 18118939470078294261
-12363563 72 17757512573335070379
-12553582 1 18116702097022462763
-12633046 712 17417811793917354576
-12633257 1 16342876458883316499
-12714826 92 18272651238036715600
-12788726 201 18040424487389787465
-13103583 49 16701755945887581866
-13965767 371 12462478845119662441
-14114206 34 17677035919815314805
-14251757 5 18261670381256327845
-14932701 244 17386300890282046730
-14950920 106 16414919784713099330
-16114785 44 15768378149861385346
-17909252 39 18118978116151767076
-19315092 285 16269653464166685895
-20505436 4 17241894163963577912
-2132832 1 13398044518929214657
-21792965 302 17168986862491361797
-23536364 44 17023471952873380578
-23559900 14 18200858618239142100
-4073 2 18334580097517724334
-484985 159 17703793591744655471
-513202 73 18409738365010401383
-57527295 17 16841610320405832869
-613672 6 17763993129044869815
-70251023 43 18048032171408526719
-70634741 139 18342465842362729870
-7970288 3 18119536680443003779
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-647.46
-11.74
-4.09
-2.97
-20.18
-0.67
-2.94
--9.58
--4.26
--5.11
--1.85
--0.87
--0.27
-2.57
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1456.332
-
-> <PUBCHEM_SHAPE_VOLUME>
-345
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL536151.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL536151.sdf
deleted file mode 100644
index 90f92311780ef4ad0e7640cb4b6ec003a523300a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL536151.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-5081913
-  -OEChem-10062122033D
-
- 33 34  0     0  0  0  0  0  0999 V2000
-   -5.2681    2.9357   -1.0894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.9107    2.2448    0.1997 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3427    3.4210   -0.7288 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3692    3.1605    1.4300 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5403   -2.4067   -0.3191 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8647   -3.3346    0.6985 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8124   -3.0721   -1.4595 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4584   -1.8898   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8418   -2.3495    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8471    0.3457    0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5478    0.2390    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7242    1.2764    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5337   -1.1172   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1434   -1.0107   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3340    1.3829    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3242    0.0264   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5698    2.4991    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1753   -2.4538   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1697   -0.2837    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7746   -0.7012   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1571   -1.1206    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5130    0.9708   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4878   -0.7028    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8437    1.3885   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8311    0.5518    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6133   -1.9453   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8702    2.3595    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4073   -0.0565   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1885    1.2901    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7753    1.6300   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2619   -1.3497    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8721    0.8639    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8811   -2.4852    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 20  2  0  0  0  0
-  9 21  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 10 29  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 30  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 31  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5081913
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-3
-5
-2
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.55
-11 0.12
-12 -0.14
-13 -0.14
-14 -0.15
-15 -0.15
-16 -0.15
-17 1.16
-18 1.16
-19 0.09
-2 -0.34
-20 0.54
-21 0.08
-22 -0.15
-23 -0.15
-24 0.18
-25 -0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 -0.34
-30 0.15
-31 0.15
-32 0.15
-33 0.45
-4 -0.34
-5 -0.34
-6 -0.34
-7 -0.34
-8 -0.57
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 10 donor
-1 8 acceptor
-1 9 donor
-6 11 12 13 14 15 16 rings
-6 19 21 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-004D8B3900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.3659
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.371
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 18117842320629985532
-10411042 1 18052260588281987198
-1100329 8 16463327567080353091
-11370993 144 18336544924543586269
-11405975 8 18409167671647131187
-12107183 9 17982178812121899881
-12403259 415 18260548879986722973
-12507560 40 18408042918570318477
-12730499 353 18339370771925605562
-12769317 202 18200588219598024760
-13533116 47 18343865511489092577
-13583140 156 18200312246811438789
-13757389 114 17543646674006848628
-13955234 65 18341612629164424426
-14341114 176 18335710438209780121
-14790565 3 17976543037625422116
-15042514 8 17546443376300160682
-15081414 286 18408045117299026045
-15196674 1 18410011022988471629
-15927050 60 18125157389244285302
-15961568 22 17604433023476216812
-16992752 21 17832992642624693138
-17349148 13 16558747876258762127
-17844677 252 18410017598557047497
-17868525 174 18192141608000875344
-20369508 70 18338234852071506006
-20645477 70 18272374152537901590
-20832881 197 18044938969662640883
-21033648 29 17458618966214338157
-21065198 57 18408323268202391391
-21065199 12 18335423499865818499
-21065201 7 17676488328870678595
-21279426 13 18192993708564975629
-21315764 268 18334853888639953173
-21452121 103 18410004451408914672
-21859007 373 17460573858912090973
-221490 88 18409736148780525978
-22393880 68 18200600322978901582
-23559900 14 18341326691305223291
-239999 70 18412267207711110630
-245318 6 16448144951825594133
-268830 7 17917164840032335043
-3004659 81 17751930112288860562
-314173 41 18267027159010323078
-3411729 13 18335416907291427352
-3421961 26 18410855421974817538
-3545911 37 18409732902117708929
-4073 2 18114468945592858027
-4214541 1 18335703789568536463
-495365 180 18059565910470176834
-5104073 3 18334861606579698347
-5281201 14 18335704914512559557
-57724786 102 18343028753102295609
-59755656 215 18410577292951918276
-633830 44 18335410232806910175
-7364860 26 18342177774178423326
-77779 3 18408887339242419299
-7808743 9 17330271083881785720
-8272917 22 18413392055387259046
-90127 26 18187652375624653033
-9709674 26 18335144228102199451
-9841814 1 18262795160440612890
-9995097 60 18410291414968655528
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-456
-13.06
-3.91
-0.89
-10.49
-0.75
-0.03
-3.42
-0.24
--4.54
-0.17
-0.04
-0.05
-2.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-984.769
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL539474.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL539474.sdf
deleted file mode 100644
index 88479d720ab04e0e3b1094ba3389ef541966995a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL539474.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-45273796
-  -OEChem-10062122033D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    4.6236    1.5961    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4235    2.8812   -0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5215   -0.3147    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8370   -0.6801   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4992    1.7227    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6056   -1.1526   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2780   -0.2533   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1625    0.6568   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6819   -0.6667    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4162    0.7522    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2336   -0.6826    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4689   -0.7279    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8104    0.5004    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5441    0.5197    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5736   -1.9015    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7814   -1.9315    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5004    0.5221   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8475    1.8030   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7154   -1.7122   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8116    0.2379   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9454   -1.1690   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6199   -1.4769   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2212   -2.0248   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5222    0.3518   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8371   -0.8104   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1415    0.2039   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2839    1.6425   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0147   -1.6451    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8521    0.0428    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0617    1.4667    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1067   -2.8411    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2612   -2.8964    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9791    2.5850    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4160   -2.7490   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5880    0.9669   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8409   -1.7305   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 25  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 15  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 30  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 31  1  0  0  0  0
- 16 32  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 19 34  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45273796
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-9
-6
-13
-14
-5
-15
-8
-12
-2
-11
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.57
-10 0.57
-11 -0.14
-12 -0.02
-13 0.12
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.24
-18 0.71
-19 -0.3
-2 -0.57
-20 -0.15
-21 -0.15
-3 -0.66
-30 0.15
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-36 0.15
-4 0.33
-5 -0.55
-6 0.3
-8 0.06
-9 0.44
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 5 donor
-5 3 6 7 8 10 rings
-5 4 17 19 20 21 rings
-6 11 12 13 14 15 16 rings
-6 4 5 12 13 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02B2D2C400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.5979
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.723
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10498660 4 18337386045968705496
-10670039 82 18041007198366275996
-10906281 52 18338238164261106167
-12173636 292 18335697213272181423
-12236239 1 17748821916926993562
-12390115 104 18057613066894395897
-12670546 177 18201722864068331110
-128620 24 18410854365048703350
-12892183 10 10737587041179265982
-12916748 109 18407762551104514939
-14251757 17 18202844348843947088
-14420673 8 9438864780213638796
-14528608 73 18261109690276005212
-14739800 52 18263063566190551256
-14790565 3 17694506945070778849
-15885798 251 11167943558744437042
-15961568 22 18263922318958132404
-1813 80 13758079614524377784
-18186145 218 18202008694394970728
-200 152 16056890113297377202
-20645477 70 17060629893264282582
-20871999 31 18341900679456379424
-21033650 10 18265352633081768868
-21267235 1 18340486781488532127
-22122407 14 15430040945867956157
-221357 26 18202281411617119793
-22393880 68 18339079276964253684
-2297311 6 18272375291289472511
-23366157 5 17826509959856375115
-235170 7 17846786195559512148
-23557571 272 18272090513335478048
-23559900 14 18271804687514815528
-23596394 208 17846219930134139030
-3004659 81 18336546019865936418
-3323516 105 17632577141207862438
-3472631 163 17895762936513431004
-34797466 226 17988644141876747621
-351380 3 13254803434302749156
-4340502 62 15791729694150781555
-46194498 28 17988928928816718500
-465052 167 13758078540508246862
-474 4 17022907852327529474
-4990 188 18131632266394336714
-5104073 3 18335134241933536769
-5281201 14 17988929968114193388
-67856867 119 18188759553474049754
-7237137 82 18261382344191945005
-9709674 26 18342461490827408134
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-405.49
-11.4
-2.11
-1.22
-4.02
-0.66
--0.31
-1.97
--4.31
--1.75
-0.17
-1.64
--0.14
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-902.39
-
-> <PUBCHEM_SHAPE_VOLUME>
-216.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL54382.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL54382.sdf
deleted file mode 100644
index 4943ef14a25236c7f6b0e8d35cb1c0bf956bacca..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL54382.sdf
+++ /dev/null
@@ -1,432 +0,0 @@
-22911602
-  -OEChem-10062122033D
-
- 62 67  0     0  0  0  0  0  0999 V2000
-    0.0638   -3.9927   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1597   -2.8025   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8706   -0.0914    0.7252 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7200    0.4333   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1154   -3.7671   -0.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5052    1.2752    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2486    0.3420    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3797    1.1876   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2422   -0.8288    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8337    1.6047   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6634   -0.3351    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1093    0.2594    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1548   -0.9108   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0944    0.8458   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0893   -1.0970    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1325   -0.3621    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1219   -1.8973   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4220    1.0711    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0105   -0.3577   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1118   -0.1654    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3594   -1.5449   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4348    1.2517    3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0133   -0.2757   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9454   -3.3425   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8133    0.6439    3.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0221   -2.7536   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6103    0.9552   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1814   -0.0469    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5634    1.9117   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5229    1.3487   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4829    3.2473   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6726    1.8982    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4294    2.6812   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3956    3.6144   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5387    0.9842    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0210    0.6262   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7486    2.0817   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2214   -1.3614    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9544   -1.5579   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1497    2.2989   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8808    2.1504   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2844   -1.2347    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0217    0.2652    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5840   -1.2928   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1149    1.3952   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4864    1.5189   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3863    1.5530    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9593   -0.0423   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5790   -1.1220   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2588   -0.8129   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0877   -0.6366    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6451    1.8760    4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5643    0.7977    4.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2898   -4.7184   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8053   -0.7129    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7634    0.6360   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2316    3.9786   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2421    1.1550    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2892    2.3024   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3387    2.6946    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5936    2.9899   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3034    4.6441   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 26  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 54  1  0  0  0  0
-  6 28  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 35  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 36  1  0  0  0  0
-  8 37  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 38  1  0  0  0  0
-  9 39  1  0  0  0  0
- 10 40  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 43  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 18  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 44  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 48  1  0  0  0  0
- 19 49  1  0  0  0  0
- 19 50  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 52  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  2  0  0  0  0
- 25 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 31  2  0  0  0  0
- 30 33  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 34  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22911602
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-94
-36
-97
-62
-42
-4
-50
-108
-26
-93
-60
-123
-110
-31
-54
-105
-116
-72
-29
-35
-90
-99
-104
-48
-25
-121
-100
-6
-3
-40
-85
-76
-88
-80
-13
-128
-18
-45
-114
-10
-113
-16
-44
-125
-9
-24
-124
-46
-52
-57
-92
-122
-103
-117
-127
-70
-12
-33
-106
-98
-129
-49
-8
-82
-130
-84
-22
-27
-96
-107
-66
-68
-112
-78
-83
-64
-43
-23
-58
-109
-32
-77
-7
-91
-81
-2
-102
-95
-74
-19
-65
-69
-5
-73
-75
-39
-41
-47
-111
-120
-115
-14
-53
-86
-101
-21
-118
-15
-71
-119
-89
-37
-56
-126
-11
-87
-59
-34
-55
-38
-79
-61
-63
-20
-67
-28
-51
-30
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.27
-11 0.27
-12 -0.15
-13 -0.3
-14 0.27
-15 -0.05
-17 0.06
-18 -0.15
-2 -0.57
-20 -0.15
-21 0.06
-22 -0.15
-23 -0.05
-24 0.62
-25 -0.15
-26 0.62
-28 -0.3
-29 -0.15
-3 0.05
-30 -0.15
-31 -0.15
-32 0.26
-33 -0.15
-34 -0.15
-4 -0.81
-44 0.15
-47 0.15
-5 -0.49
-51 0.15
-52 0.15
-53 0.15
-54 0.37
-55 0.15
-56 0.15
-57 0.15
-6 0.05
-61 0.15
-62 0.15
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 3 12 13 15 16 rings
-5 5 17 21 24 26 rings
-5 6 23 27 28 29 rings
-6 12 16 18 20 22 25 rings
-6 27 29 30 31 33 34 rings
-6 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-015D9A7200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.5912
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.083
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18271527499226468753
-10577160 183 18262520287582867034
-10674148 151 16056319414800955017
-131258 43 17836085950193043279
-13782708 43 17773871089562961375
-14114206 34 17417522493710989905
-14279260 333 17059506127808518990
-14713325 29 18187652426584505539
-14840074 17 18113332003905567149
-14910302 57 18128525162498280718
-14955137 171 17974006451815998495
-15021287 119 17170930597533986122
-15183329 4 18260826008551527822
-15297060 5 18413103949387290541
-15575132 122 17968369057730690165
-15968369 153 17824562961350775548
-19315092 285 11061593799207163929
-19958102 18 18413384350380038990
-21033650 10 18334855043891009224
-21304303 282 17487070959443793752
-21756936 100 17385444323711717968
-21987440 362 17259293862896702192
-23536364 44 17775571952583525082
-244849 19 17171268138618159394
-3610482 184 17676784132058749438
-392239 28 16516269369838582713
-44802255 64 18262534649426224598
-484985 159 17274556398180771246
-5252454 2 18270948043634412697
-5265222 85 18340491166143564062
-531348 171 18334016069448650110
-550186 7 17677629591232064643
-57527295 17 17417802912104334895
-5951187 136 16597572516667998149
-59755656 520 18130521742465132850
-7288768 16 16298391227587918016
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-668.04
-12.7
-3.86
-3.01
-26.17
-1.53
--4.12
--5
-7.58
--5.38
-3.12
--0.1
--1.02
--0.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1496.175
-
-> <PUBCHEM_SHAPE_VOLUME>
-357
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL546797.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL546797.sdf
deleted file mode 100644
index 3ca07d2811b4ae263ce2238f840344fd08c9f870..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL546797.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-910649
-  -OEChem-10062122033D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-    1.3880    3.2342    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5409    1.3609    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8189    0.3684    1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3402   -0.5095    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7551    0.4108   -1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0453    2.8465   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2924    0.8038    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1998    0.7512    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4553    0.3390    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9333   -0.3168    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0659    1.5304    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6811   -0.8181    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8708   -0.2765   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8506    0.3276   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9592   -0.9491    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3201   -2.0695    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8835   -0.8988   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4699   -0.9266   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9589   -1.5632    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7200   -2.1050   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9236   -1.5397   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7542    2.3495    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5393    0.5388    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4303    1.2436   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9843   -0.9660    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7464   -2.9909    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8652   -0.8860   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5556   -0.9843   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7786   -2.0682    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2299   -3.0650   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7150   -2.0259   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3112    4.2032   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1 32  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4 12  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 13  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 15  2  0  0  0  0
- 12 16  2  0  0  0  0
- 13 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 26  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 28  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 29  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-910649
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.34
-10 -0.15
-11 0.62
-12 0.23
-13 0.23
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 0.27
-23 0.27
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 0.03
-30 0.15
-31 0.15
-32 0.4
-4 -0.57
-5 -0.57
-6 -0.51
-7 0.1
-8 0.1
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 anion
-1 2 donor
-1 3 donor
-1 6 acceptor
-3 2 4 7 cation
-3 3 5 8 cation
-5 2 4 7 9 12 rings
-5 3 5 8 10 13 rings
-6 10 13 15 17 19 21 rings
-6 9 12 14 16 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000DE53900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9236
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.965
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11046707 91 18408603630249731482
-11578080 2 17604688024765066708
-11796584 16 18410009897063812647
-12236239 1 17749392525139321974
-12363563 72 18411707590287788038
-12516196 113 18413387644345089184
-12553582 1 18335696122424412651
-12555020 224 18337662097340822519
-12596602 18 13973674031741679367
-12633257 1 18341907294265100027
-12788726 201 18116438033495179528
-12892183 10 16558755568064998426
-13402501 40 18131078086801830790
-13533116 47 18125438859719981979
-13955234 65 18053105309052874249
-14178342 30 17988095374248047169
-14386348 63 18131352977387402222
-14528608 73 7925914760090618483
-14576447 43 17967253070803375906
-15188451 53 17274531131673964423
-15196674 1 18410574024191415075
-15342816 4 18335141973312583510
-15352361 1 18411700976027830079
-15537594 2 18186807933024444491
-15885798 251 18411699872173599792
-17492 89 18123188167728758367
-17804303 29 18409167723234224245
-1813 80 18411423895055812468
-18222031 100 18272088305231411244
-19141452 34 17917990598929538399
-193927 3 18342465849908146099
-200 152 17386010520765695656
-20028762 73 18059852926298520279
-20374829 77 18410292493211376511
-20388580 30 18260552242439791596
-20403669 9 18413390934132217679
-20645477 70 18266176321904371687
-20832881 197 18333168367109902649
-21033648 29 17059761231195487019
-21250096 35 18408038502785041842
-21267235 1 18408610279714057403
-221490 88 18191312782529183899
-22950370 63 18408890624322792498
-23366157 5 18044095880588871453
-23557571 272 18129666275147871276
-23559900 14 18339918316179749017
-239999 70 18343302574668778586
-26918003 58 17489868224177283835
-2916195 48 11242267276396385078
-3004659 81 18186524293605587022
-312423 11 18337686320523582105
-314173 41 18409733971210949342
-314173 85 18343585114016455624
-335352 9 18410292489681320117
-3411729 13 18199179784348289808
-3421961 26 18341330093056634096
-351380 3 18187083936022941619
-38570 142 13972820919010437170
-4325135 7 18335139813413395652
-44062 13 18335699473211404287
-463206 1 18260263049091001946
-465052 167 18339088197933613439
-5104073 3 18270970167195597403
-559249 180 18261387794173205091
-7364860 26 18197781213482918080
-7970288 3 18409164394197694434
-8863177 126 17824841159430703635
-960060 61 17458347454733474798
-9709674 26 18120093033827045483
-9841814 1 18261666069146157560
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-401.4
-11.76
-2.44
-0.99
-3.07
-1.46
-0
--8.44
-0.01
-0.32
-0
--1.38
--0.23
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-914.179
-
-> <PUBCHEM_SHAPE_VOLUME>
-210.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL550418.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL550418.sdf
deleted file mode 100644
index 088ab7daec29e11a410cfd0d4ae9bcbfef4ad8b9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL550418.sdf
+++ /dev/null
@@ -1,294 +0,0 @@
-45270357
-  -OEChem-10062122033D
-
- 42 45  0     0  0  0  0  0  0999 V2000
-    2.8381   -3.2212   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7560    3.4803    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9695   -2.2745    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8370   -0.4967   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8115   -0.7191   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8097    1.5274    0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9333    0.3614   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2799    1.6991    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4541    0.9902   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1987   -0.8587   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4465    0.0348   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1139    0.1718    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2397    2.6593    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8436    0.6030   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6495    2.2588    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1075    2.3122    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7034   -2.1729   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4963   -0.1243    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2468   -0.6630    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7810    1.4955   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0681   -2.4559   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9711   -1.4232   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5874   -1.0364    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1217    1.1221   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5249   -0.1438   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9494   -3.1261    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6961   -1.0089   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3368   -1.6086   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4570    3.7145    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8409    3.1053    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6332    2.1170    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2284    0.6713    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5076   -1.3203    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5085    2.4802   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4324   -3.4711   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0384   -1.6206   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8409    1.8246   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3466   -4.0446   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3371    0.2452   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1946   -3.3631    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5107   -2.7191    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4294   -4.0718    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 38  1  0  0  0  0
-  2 15  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 25  1  0  0  0  0
-  4 39  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 15  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 29  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 20  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 21  2  0  0  0  0
- 18 22  2  0  0  0  0
- 18 32  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 37  1  0  0  0  0
- 26 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45270357
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-1
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-37
-1 -0.53
-10 0.1
-11 -0.15
-12 0.12
-13 -0.15
-15 0.54
-16 -0.15
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 0.08
-26 0.28
-27 0.15
-28 0.4
-29 0.15
-3 -0.36
-30 0.15
-31 0.37
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.45
-39 0.45
-4 -0.53
-5 -0.6
-6 -0.55
-7 0.1
-8 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-6 10 12 17 18 21 22 rings
-6 14 19 20 23 24 25 rings
-6 7 8 9 11 13 16 rings
-7 5 6 7 8 10 12 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-529
-
-> <PUBCHEM_CONFORMER_ID>
-02B2C55500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-120.662
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.84
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18268991995305770068
-10622 236 17343473869104767719
-10835480 77 18410002234974395885
-10838868 158 17318748132654227939
-11135609 12 17896616140251136529
-11135609 99 18190174595507910762
-11719270 70 18339635763556981608
-11796584 16 18113612374394771643
-11963148 33 17903352946299700570
-12107183 9 18128266580162086289
-12166972 35 17968383347371311148
-12236239 1 17560798836050541313
-12516196 113 18343579616405484656
-12596602 18 15913034469741966051
-12760667 363 18342458115162416073
-13402501 40 18409168800712372491
-13533116 47 18201717383595492721
-13685833 64 18410294701220036659
-13955234 65 18128812126501998168
-14251751 18 18259990387592234887
-14341114 176 18336267933470547297
-14866123 147 17981328889555033641
-14910302 57 18113610201500263037
-15196674 1 18410574002352796105
-15320467 1 18410856572673644759
-15352361 1 18411419479575945070
-15361156 5 18114472261708322471
-15927050 60 17839176656647728692
-17492 89 18265615562405714595
-17844677 252 18341617001383433713
-17857418 61 18411419492418622951
-1979834 28 17847057758152922286
-20028762 73 18131346401798241014
-20567600 70 18409164394613672482
-20645477 70 18408317804830287888
-21033650 10 16805600309848037189
-21065198 57 18410292532193259741
-21130935 74 18271526511515924563
-21267235 1 18341616992561072380
-21279426 13 18336540517759531965
-21682296 61 18201443536448791495
-221490 88 18409732897469151400
-22393880 68 18041270015804371323
-23522609 53 18124628377094366824
-23559900 14 18408879650913791177
-239999 70 18260824930034649512
-3004659 81 18187081732978505388
-314194 84 18202557384635021559
-329604 57 18409452458006651694
-335352 9 18410009902323930061
-338550 245 18335985380093120358
-3421961 26 18413669127938485072
-3882209 13 17036941769516150583
-4015057 19 18341600560696907149
-4073 2 18187930628911668075
-4214541 1 18409446969154914069
-46194498 28 17894348895572128948
-465052 167 18201720639538899212
-484989 97 18263939868357325818
-5104073 3 18272933799698513048
-5283173 99 18188767228469837677
-54583773 228 18260558857754745758
-59682541 35 18200860826542948666
-59755656 215 18333447616898382391
-6695519 79 17405445767118277001
-6823239 73 18409722976199991970
-7495541 125 18408887347663691860
-7970288 3 18266175020630274298
-8863177 126 18336551624265351907
-9709674 26 18189899888950161491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-501.63
-14.86
-3.56
-0.75
-5.61
-0.36
-0.03
-8.54
--1.24
--1.5
-0.62
-0.4
-0.14
-1.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1122.965
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL55382.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL55382.sdf
deleted file mode 100644
index 1edf0169edfa372d5ef8ec0a01858f76f03aead9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL55382.sdf
+++ /dev/null
@@ -1,321 +0,0 @@
-10074667
-  -OEChem-10062122033D
-
- 62 69  0     1  0  0  0  0  0999 V2000
-    0.4564    2.2566   -1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2401    2.6958    0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4560   -4.5934    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5327   -3.6022    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3904   -3.4724    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6627    0.1319    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5972    0.5218   -0.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2983    1.3275   -0.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7095    2.0270    1.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6824    1.9058   -1.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
-    2.0252    2.9558    0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6420    2.5552   -0.9119 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.9073    3.1770    1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.3644    3.5098    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5258   -0.3260   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8477    0.0515   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7445   -1.7308   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7905   -1.0258   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6761   -0.3570   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6739    2.0377   -2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6761    1.1759   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1971   -1.6833   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1807   -2.7516    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0000   -0.1939   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4972   -2.3735    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0699   -4.1999    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0693   -0.1230   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1405   -2.7204    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6830    2.1637   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3228   -3.5394    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3697   -0.5130    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3490    2.2904    2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6060    3.7800    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9650   -1.1715   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5084   -2.4598    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0155    1.7982   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3570    0.4755   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1515    3.9102   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3448    3.0703   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1350    4.0493    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2460    3.6425    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1986    4.5021   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7211    2.0478   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5309    1.2301   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5001    2.9746   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5787    1.8342    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3774   -4.7454   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4473   -4.4165    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4841    0.8684   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7870   -3.7340    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4367    3.2080   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6770   -1.5368    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2328    3.2579    3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3094    1.5210    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3470    2.2149    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0856    3.7290    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4542    4.7520    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6744    3.6799    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0315   -0.9606   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7805    2.5700   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8968   -4.3017    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2115    0.9327    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 33  1  0  0  0  0
-  3 26  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4 30  2  0  0  0  0
-  5 35  1  0  0  0  0
-  5 61  1  0  0  0  0
-  6 37  1  0  0  0  0
-  6 62  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 46  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 24  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 22  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 29  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  1  0  0  0  0
- 24 31  1  0  0  0  0
- 25 30  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
- 27 34  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 35  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 36  2  0  0  0  0
- 29 51  1  0  0  0  0
- 31 37  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 33 56  1  0  0  0  0
- 33 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 59  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10074667
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.54
-11 0.28
-12 0.54
-13 0.27
-15 -0.05
-16 -0.05
-17 -0.01
-18 -0.01
-19 -0.15
-2 -0.56
-21 -0.15
-23 -0.14
-25 0.09
-26 0.42
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.43
-30 0.63
-31 -0.15
-32 0.27
-33 0.28
-34 -0.15
-35 0.08
-36 -0.15
-37 0.08
-4 -0.57
-46 0.36
-49 0.15
-5 -0.53
-50 0.15
-51 0.15
-52 0.15
-59 0.15
-6 -0.53
-60 0.15
-61 0.45
-62 0.45
-7 -0.04
-8 -0.04
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 donor
-1 6 donor
-1 7 cation
-1 8 cation
-1 9 cation
-1 9 donor
-5 3 23 25 26 30 rings
-5 7 15 17 19 22 rings
-5 8 16 18 21 24 rings
-6 1 10 11 12 13 14 rings
-6 15 16 17 18 23 25 rings
-6 19 22 27 28 34 35 rings
-6 21 24 29 31 36 37 rings
-7 1 7 8 10 12 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0099BA2B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-152.6915
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.432
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17331153518970988707
-10290309 65 18118674423388563342
-10675989 125 16675834607761097509
-10930396 42 18120343546711678266
-1100329 8 18409731746518337735
-11513181 2 18057603359482265422
-11578080 2 17701813508573075987
-11607047 403 16908864487813344275
-12166972 35 18336270033176636332
-12422481 6 18193251191928744112
-12788726 201 18198919015228928188
-13140716 1 18410009965756837718
-140371 6 18199763452933497518
-14068700 675 18199744756840293336
-14178342 30 17976252761769494333
-14705955 166 17557399034908130210
-14725015 67 18266170634850655025
-14790565 3 18264214612270932029
-14955137 171 18338520720567632375
-15131766 46 15480096269575658322
-15439362 3 18410004477021391741
-15927050 60 18197494237111374924
-16112460 7 18269292273818251299
-16728300 4 17027383792176318586
-19319366 153 17603590682138005250
-19591789 44 18408324376346151991
-20028762 73 18270113514093458895
-20600515 1 18337959982785736542
-20642791 105 18046623400260058932
-20642791 178 18117011995945474277
-20775438 99 17548934139436125367
-20905425 154 18051706730346245430
-22223350 30 18341606040526687827
-23559900 14 18338794619137169182
-283562 15 17979355261492205450
-3178227 256 18263658294575067451
-335352 9 18335703806179369623
-3380486 77 18263663782836208118
-350125 39 18335988631583465991
-392239 28 18125442999155579146
-469060 322 17976831878254027256
-484989 97 18335704979449135503
-6004065 56 18269823264487661991
-9896288 288 17552354372195834416
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-711.28
-9.31
-5.99
-1.35
-5.02
-2.69
-0.42
-2.19
--0.05
--2.24
-1.64
--0.67
--1.62
-0.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1641.16
-
-> <PUBCHEM_SHAPE_VOLUME>
-364.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL55394.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL55394.sdf
deleted file mode 100644
index 66e7d48dc6bc555bec941563fa5637c683cd5969..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL55394.sdf
+++ /dev/null
@@ -1,395 +0,0 @@
-9826373
-  -OEChem-10062122033D
-
- 66 72  0     0  0  0  0  0  0999 V2000
-   -1.6317    3.5109   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5715    0.0792   -2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3164   -0.0214   -0.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3430    1.2150    0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2890    2.0132   -2.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3881   -3.1555   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9986   -1.7853   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4758   -2.5862    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4074   -2.2852   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7474   -0.3234   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7788    0.9245    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0904    1.4154   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5979   -0.8263    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6023    1.7611   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0902   -0.5695    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5829    1.7414    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5653    0.9979   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7231    1.8605    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7190    1.3876   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9474    2.1174    2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8204    1.3110   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7154    2.3800    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6915    0.3064   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0538    2.6301    3.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3653    2.7602    3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1981    2.4328   -2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7476   -0.9888   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6534    0.7465   -2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4432   -1.3782    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1087   -2.1058   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2010   -2.7403    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2580   -0.6979    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7350   -3.4590    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8907   -4.5011   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7991   -1.4039    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5402   -2.7632    2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3595   -2.2495   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6565   -2.0869    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1088   -3.6007    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6712   -3.1002   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2073   -1.5771   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2050    0.0409    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2391    0.2052   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1109    1.2043    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6231    1.9918   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4796    1.7343    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9654   -0.6138    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7261   -1.8996    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2579    1.5893   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4598    2.8298   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5850   -1.1497    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7022   -0.9350   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9837    0.5857   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9613    2.0244    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7423    2.4892    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1958    2.9316    4.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1266    3.1615    3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7691    2.5730   -3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4802   -2.2370   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4709    0.3611    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5374   -4.5171    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7459   -5.1724   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2943   -4.7742    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2695   -4.5406   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4284   -0.8844    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9707   -3.2919    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  2  0  0  0  0
-  2 28  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 58  1  0  0  0  0
-  6 30  1  0  0  0  0
-  6 31  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 38  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 41  1  0  0  0  0
- 10 42  1  0  0  0  0
- 10 43  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 44  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 45  1  0  0  0  0
- 12 46  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 47  1  0  0  0  0
- 13 48  1  0  0  0  0
- 14 49  1  0  0  0  0
- 14 50  1  0  0  0  0
- 15 51  1  0  0  0  0
- 15 52  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 19  2  0  0  0  0
- 17 53  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 54  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 55  1  0  0  0  0
- 23 27  1  0  0  0  0
- 23 28  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 56  1  0  0  0  0
- 25 57  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 32  2  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 35  1  0  0  0  0
- 32 60  1  0  0  0  0
- 33 36  1  0  0  0  0
- 33 61  1  0  0  0  0
- 34 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 65  1  0  0  0  0
- 36 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9826373
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-19
-70
-28
-76
-65
-37
-39
-74
-38
-32
-15
-7
-64
-8
-55
-24
-14
-12
-58
-63
-59
-10
-50
-49
-23
-62
-35
-77
-71
-43
-56
-30
-21
-52
-69
-31
-73
-60
-22
-48
-13
-11
-54
-57
-25
-41
-3
-16
-45
-75
-46
-4
-26
-72
-6
-51
-9
-34
-53
-44
-66
-42
-17
-5
-67
-29
-68
-2
-40
-27
-36
-78
-20
-18
-79
-47
-80
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.57
-10 0.37
-11 0.26
-12 0.27
-13 0.27
-16 -0.15
-17 -0.3
-19 -0.05
-2 -0.57
-20 -0.15
-21 0.06
-22 -0.15
-23 0.06
-24 -0.15
-25 -0.15
-26 0.62
-27 -0.05
-28 0.62
-3 -0.81
-30 -0.3
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.26
-35 -0.15
-36 -0.15
-37 0.1
-38 0.1
-39 0.1
-4 0.05
-40 0.1
-41 0.1
-5 -0.49
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.37
-59 0.15
-6 0.05
-60 0.15
-61 0.15
-65 0.15
-66 0.15
-7 -0.19
-8 -0.2
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 donor
-1 6 cation
-5 4 16 17 18 19 rings
-5 5 21 23 26 28 rings
-5 6 27 29 30 31 rings
-6 16 18 20 22 24 25 rings
-6 29 31 32 33 35 36 rings
-6 3 11 12 13 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0095F04500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.5365
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.082
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10677351 27 18196954184404946078
-10928967 22 18192138502898588266
-11387372 6 17698185966768959974
-11607047 141 16666023056101541475
-117089 54 17534924166074306371
-12633046 712 18056758952042958669
-12633257 1 17272313480991930931
-12760667 363 18060415798904579966
-12788726 201 17630883798674754681
-13008946 335 16765955089935548312
-133893 2 16530825602847548845
-13690498 29 18113622291959769270
-14844126 61 16773222977933206676
-15064986 266 18408604742826220468
-15448158 6 18193551392483414495
-15684970 41 17632284667278661880
-15911013 46 17552074421421785303
-16114785 44 16772677585668428153
-17909252 39 17679872779921788572
-18603816 31 18131059442406360063
-20505436 4 16154543143765785061
-22393880 68 18041271102805617564
-23559900 14 18339344358336229828
-44880168 125 18339923830622975083
-469060 322 17677919900983058915
-484985 159 18343025471346367811
-5080951 261 18336826395182898042
-513202 73 18186806910606027623
-58260988 114 18338536156911774762
-58260988 647 17701515520185597247
-70634741 139 18408605886188970638
-9896288 288 17486233127193321136
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-709.2
-15.11
-4.73
-3.21
-40.49
-2.5
--0.35
-15.48
-1.69
--2.8
--1.55
--5.46
--2.69
-2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1587.953
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL554993.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL554993.sdf
deleted file mode 100644
index 113f439edf4a8ce71de7d2b67586245b0705941e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL554993.sdf
+++ /dev/null
@@ -1,350 +0,0 @@
-42639664
-  -OEChem-10062122033D
-
- 71 76  0     1  0  0  0  0  0999 V2000
-    4.0718    3.5624   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6186    3.6034   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8990    2.7781    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6433    0.7414    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8497    0.8388    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4972   -1.2926   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4697   -3.6160   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1381   -4.0628   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0576   -1.8893    2.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9268   -0.8929   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2147    0.1340   -2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5728    0.0508    2.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8276    2.0623   -2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1818    3.5052   -0.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
-    5.5171    2.8442    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.0138    2.6372    0.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
-    5.6372    1.4239   -0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.1741    1.1642    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3543    0.6225   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0797    4.9459    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9282    0.3451    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4478   -0.8102   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0224   -1.0868   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2372   -1.6437   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8777   -1.8906   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3113   -3.0070   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9549   -3.2480   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4286   -1.3907    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1701   -3.8055   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3159   -0.8954   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7902   -1.4097    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5716   -0.4166   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9338   -0.4353    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0403   -0.9331    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5048    0.1056   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2552    0.0673    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8262    0.6082   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1881    0.5898    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0569   -5.4328   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4434    1.0693    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7199    1.1057   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3308    1.5644   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9700    1.5822   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4074   -1.8648    3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6655    2.0720    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6255    2.8234    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0837    3.0079   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9959    1.4775   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8200    5.5896   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2337    5.0052    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0986    5.3750    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2231    3.9822   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4343    3.1491    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1037    2.2958    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8980   -0.0563   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3046   -4.8510   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3693   -0.9256    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2197   -3.0076   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6074   -0.5041   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9134   -5.9296   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7414   -5.9315    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3558   -5.5528   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7333    1.0589    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4503    1.1252   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3925   -2.2814    4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2812   -2.5105    4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5769   -0.8416    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7777    3.1274    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4658    1.4935   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7992    1.9932    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4081    1.9960   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 52  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 53  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 54  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 55  1  0  0  0  0
-  5 21  2  0  0  0  0
-  6 22  2  0  0  0  0
-  7 26  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 39  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 44  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 35  2  0  0  0  0
- 12 36  2  0  0  0  0
- 13 43  1  0  0  0  0
- 13 71  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 46  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 49  1  0  0  0  0
- 20 50  1  0  0  0  0
- 20 51  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 31  2  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  2  0  0  0  0
- 31 34  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 35  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 36  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 37  1  0  0  0  0
- 36 38  1  0  0  0  0
- 37 38  2  0  0  0  0
- 37 41  1  0  0  0  0
- 38 40  1  0  0  0  0
- 39 60  1  0  0  0  0
- 39 61  1  0  0  0  0
- 39 62  1  0  0  0  0
- 40 42  2  0  0  0  0
- 40 63  1  0  0  0  0
- 41 43  2  0  0  0  0
- 41 64  1  0  0  0  0
- 42 43  1  0  0  0  0
- 42 45  1  0  0  0  0
- 44 65  1  0  0  0  0
- 44 66  1  0  0  0  0
- 44 67  1  0  0  0  0
- 45 68  1  0  0  0  0
- 45 69  1  0  0  0  0
- 45 70  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-42639664
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-53
-1 -0.68
-10 -0.53
-11 -0.57
-12 -0.57
-13 -0.53
-14 0.28
-15 0.28
-16 0.42
-17 0.42
-18 -0.12
-19 -0.12
-2 -0.68
-21 0.47
-22 0.47
-23 0.09
-24 0.09
-26 0.08
-27 0.08
-29 -0.15
-3 -0.68
-30 0.08
-31 0.08
-32 0.09
-33 0.09
-34 -0.15
-35 0.4
-36 0.4
-37 0.09
-38 0.09
-39 0.28
-4 -0.68
-40 -0.15
-41 -0.15
-42 -0.14
-43 0.08
-44 0.28
-45 0.14
-5 -0.57
-52 0.4
-53 0.4
-54 0.4
-55 0.4
-56 0.15
-57 0.15
-58 0.45
-59 0.45
-6 -0.57
-63 0.15
-64 0.15
-7 -0.53
-71 0.45
-8 -0.36
-9 -0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-23
-1 1 acceptor
-1 1 donor
-1 10 donor
-1 11 acceptor
-1 12 acceptor
-1 13 donor
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-1 8 acceptor
-1 9 acceptor
-6 14 15 16 17 18 19 rings
-6 18 19 21 22 23 24 rings
-6 23 24 25 26 27 29 rings
-6 28 30 31 32 33 34 rings
-6 32 33 35 36 37 38 rings
-6 37 38 40 41 42 43 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-45
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-829
-
-> <PUBCHEM_CONFORMER_ID>
-028AA13000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-171.8917
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-116.834
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17836370346397199382
-10673678 19 18343026596675174639
-10675989 125 18342454859609452024
-11017883 126 17488466269347696262
-11456790 92 17968650498236678056
-11479125 193 18340763840537541561
-12107698 1 18198061383343108037
-12422481 6 17604430828969149380
-12522641 24 17677886830288755339
-14117953 113 18343025472332395756
-14415360 78 18410576197265740110
-14747281 78 18263663821665214772
-15183329 4 16845291644597348549
-15274700 147 16025932624093165692
-15324884 4 17971787512032327626
-15328829 1 17346032265142656135
-15439362 3 18341611547085892540
-15444296 8 16544975131163458311
-15484559 13 18271531888493934494
-16090146 7 16917078745294135791
-17899979 129 18411985732565296137
-20511986 3 17346588656132188720
-20554085 129 17095526150003646955
-20715895 44 18412542150432518992
-21033648 29 17676492769450163657
-21133410 38 18129679499310517449
-22121540 332 17822842066311397613
-22122407 14 18198921235911948721
-23522609 53 17417263018384548369
-24893989 43 12253060367225955464
-3388396 114 18131637781170256281
-376196 1 18333732446297416203
-397830 11 18261968418354763315
-4093350 32 18265051345753218263
-58902169 19 17917987231337217967
-6677587 24 18048002269804151199
-6697151 62 18193839232469613554
-70251023 43 17768254509807722494
-9658208 31 17530977868818516867
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-849.78
-18.21
-5.49
-2.2
-24.76
-1.41
-1.62
--20.58
--4.94
--9.65
--0.96
-2.74
-0.74
-2.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1934.079
-
-> <PUBCHEM_SHAPE_VOLUME>
-438.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL556684.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL556684.sdf
deleted file mode 100644
index ca3c54a38f6ddfd6c5371111e5e29c0ce4bcb713..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL556684.sdf
+++ /dev/null
@@ -1,243 +0,0 @@
-177458
-  -OEChem-10062122033D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-    2.7544   -2.4342   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2065   -2.5066    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1280    2.8271    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3422   -2.7537   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9937   -0.9075   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9097    1.2271   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2668    0.9371    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3548   -0.4566    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1862   -0.6169    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2742    0.7768    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1315   -1.2845    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0509    1.6047    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4341    1.7103    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6097   -1.0771   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6828    1.0880   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3533   -1.3902   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7703   -0.3027   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5292    1.3971    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6897    0.6228   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6021   -0.7679   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9161    1.9302   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0552    0.3768   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3748    2.7960    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6181    2.4807    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4763   -1.4106   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5180    1.7234   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6824    3.0002   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5154    1.7267    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8932   -2.8767   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2532   -3.0930   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8599   -1.8711   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1058   -0.2301   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9379    1.0249   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1071   -0.2312    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 11  2  0  0  0  0
-  3 12  2  0  0  0  0
-  4 16  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 16  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 18  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 20  2  0  0  0  0
- 18 19  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 25  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 27  1  0  0  0  0
- 21 28  1  0  0  0  0
- 22 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-177458
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.53
-10 0.09
-11 0.4
-12 0.4
-13 -0.15
-14 0.08
-15 -0.14
-16 0.08
-17 0.08
-18 -0.15
-19 0.08
-2 -0.57
-20 -0.15
-21 0.14
-22 0.28
-23 0.15
-24 0.15
-25 0.15
-29 0.45
-3 -0.57
-30 0.45
-31 0.45
-4 -0.53
-5 -0.53
-6 -0.36
-7 0.09
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 acceptor
-6 7 8 13 14 15 17 rings
-6 7 8 9 10 11 12 rings
-6 9 10 16 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-219
-
-> <PUBCHEM_CONFORMER_ID>
-0002B53200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.7266
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.72
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17762056532333174186
-10616163 171 18339364196304574342
-10906281 52 18270981084607057997
-10967382 1 18410573963718864642
-11132069 177 18410007762543915088
-11471102 20 18411135831404006348
-11578080 2 17058352919993304115
-12011746 2 18411703153544256581
-12236239 1 17918274242927848257
-12403814 3 17748821921696747309
-12788726 201 17632025160606586817
-12838862 33 18338497699553488272
-13140716 1 18410006650247696874
-138480 1 17689997834588624611
-13862211 1 18410851036755114471
-14790565 3 18339085878445779041
-15099037 51 18410573977046839357
-15196674 1 18410856594015391174
-15442244 35 18267021644398402386
-15536298 74 18342176674392410996
-16945 1 18194402191091226434
-1813 80 17022904553339154460
-19141452 34 18412544336227754063
-19591789 44 18265896848113466925
-200 152 17988921189185170669
-20642791 178 17971200471612487964
-20645477 70 18342458101676264223
-21267235 1 18339088102837359502
-21279426 13 18122906430357596789
-21421861 104 17969210162640214978
-2334 1 18338799021542080930
-23402539 116 18271800241806595062
-23463225 33 18409167709953696436
-23558518 356 17682960255806017889
-23559900 14 18341893013573031664
-2748010 2 18410857684979314990
-3004659 81 18333452024098875796
-335352 9 18410856543008715902
-34934 24 18411133666677081634
-350125 39 18337671923993633380
-3545911 37 18410294717809198580
-3680242 22 18263642866208391722
-474 4 17749394827379092284
-495365 180 17417799682425837792
-5104073 3 18410009974668227738
-59755656 215 18338803321253010398
-69090 78 18411697677930471791
-7832392 63 18340201989736518999
-9709674 26 18412549816411338670
-9981440 41 17254836897718444897
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-417.53
-10
-2.65
-0.59
-3.71
-0.6
-0
--2.27
--0.01
--0.69
-0
-0
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-941.016
-
-> <PUBCHEM_SHAPE_VOLUME>
-219
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL55788.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL55788.sdf
deleted file mode 100644
index 65a80a6e12b3fb0cf7694ce7a35f842f053b43f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL55788.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-11453012
-  -OEChem-10062122033D
-
- 56 61  0     0  0  0  0  0  0999 V2000
-    0.3394    3.9429   -1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6485    2.0607   -2.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4936    0.0634    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7090   -1.8924   -1.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7711    3.3469   -1.7718 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5763   -2.3251   -1.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7381   -0.6606   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7398    0.1729   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4954   -2.0201   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0106   -0.6273   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8181   -2.7286   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0279    0.4022    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6216    0.4966   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5734    1.1262   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8170    1.0742    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5405    1.7144   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5801    0.1678    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7174    1.1641   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1215    1.5357    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1818   -0.1776   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5607    3.1384   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8725    0.6348    3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6620    1.3085    3.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8930   -0.7256    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5300    2.2142   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1275   -2.0721   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0031   -1.1879   -1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3603   -0.2011    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8085   -2.9237    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5953   -3.5996   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0431   -1.0412    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2627   -2.3812    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2094   -0.8659    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9970    1.0890   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2922    0.4909   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9406   -1.8904   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8736   -2.6530   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6770   -0.0371   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5577   -0.8201   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3156   -3.0091   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6207   -3.6604   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2569   -1.6929   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8136    0.3235   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5201   -0.3538    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8226    2.0637    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2737    0.4693    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1299    1.6624    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0695    4.2337   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5162   -1.1889   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1990    0.8414    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9827   -3.9678    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0778   -4.3334   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6368   -3.8905   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0862   -3.5076   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4058   -0.6420    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7954   -3.0157    2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 25  1  0  0  0  0
-  5 48  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 30  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 41  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 17  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 18  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 45  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 27  2  0  0  0  0
- 22 23  2  0  0  0  0
- 22 46  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 52  1  0  0  0  0
- 30 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11453012
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-14
-3
-15
-9
-4
-11
-5
-12
-8
-6
-10
-2
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 0.27
-11 0.27
-12 -0.15
-13 -0.3
-14 -0.05
-16 0.06
-17 -0.15
-18 0.06
-19 -0.15
-2 -0.57
-20 -0.05
-21 0.62
-22 -0.15
-23 -0.15
-25 0.62
-26 -0.15
-27 -0.3
-28 -0.15
-29 -0.15
-3 0.05
-30 0.26
-31 -0.15
-32 -0.15
-4 -0.9
-42 0.36
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.37
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-55 0.15
-56 0.15
-6 0.05
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-5 3 12 13 14 15 rings
-5 5 16 18 21 25 rings
-5 6 20 24 26 27 rings
-6 12 15 17 19 22 23 rings
-6 24 26 28 29 31 32 rings
-6 4 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00AEC25400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6288
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 17752488651225635271
-10928967 22 18342170077302643334
-11049842 53 17179659486875683472
-11387372 6 16478848385114387318
-11578080 2 18130210666527040593
-12156800 1 15728744016119738721
-12160290 23 17972288786524046597
-12363563 72 17537396925217599195
-12403259 327 17059511758394696827
-12553582 1 18041830839685944059
-12633046 712 17632295713333341220
-12633257 1 16702037403889924419
-12655364 131 15552154919885299602
-12714826 92 18341609287505605910
-12788726 201 17676757692092745057
-13103583 49 16916803897478102330
-13583140 156 16557896995813202833
-14932701 244 17313679234121073596
-15815584 197 16666242957403377481
-15911013 46 17630036307159819646
-17909252 39 18189631578148706364
-17974551 9 16988007222679183171
-1813 80 18335426827879825838
-19319366 153 16082491042743121961
-20505436 4 16807581543648625180
-20775530 9 18128808819034366638
-4058900 60 17321823054929936533
-469060 322 17973761066911061626
-484985 159 17772482200424306438
-70251023 43 18044094781509227599
-7097593 13 16987435506686519427
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-626.88
-9.69
-3.98
-3.46
-9.88
-0.67
--2.86
-9.5
-1.21
--1.63
-2.21
--1.02
--2.27
-3.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1415.318
-
-> <PUBCHEM_SHAPE_VOLUME>
-331.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL559147.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL559147.sdf
deleted file mode 100644
index 742380631acbffc10fed7f3556f8e51eb155295d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL559147.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-448042
-  -OEChem-10062122033D
-
- 39 40  0     1  0  0  0  0  0999 V2000
-   -0.8301   -1.5602   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5467    1.3610   -0.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6323    0.3329    0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7767    0.1218   -0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6172   -0.0004   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0330   -0.9553    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7174    1.2297   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7048   -0.1235    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5968   -1.3511    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2807    0.8339   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0349    0.4201    0.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.6671   -0.5496   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9542   -0.7925    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0319    0.2619    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8430    1.2377    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5614   -0.7822   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2061    1.1226    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9372   -0.8068   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6489   -0.5348   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0576   -0.4865    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6185   -1.8781    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0712    1.8698   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7216    1.8374    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6460    0.3954    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6085   -1.9634   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1965   -1.9899    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6624    1.7376   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2533    0.3687   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0294    0.9284    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7121   -1.4131    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9089   -1.4171   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9968   -0.4792    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5366    1.5364   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0897    2.2655   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3179    1.1334    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4463    2.0652    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0014   -1.5827   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8974    1.8569    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4163   -1.6005   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 11  1  0  0  0  0
-  2 33  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 19  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-448042
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-58
-54
-61
-2
-55
-43
-42
-59
-53
-34
-47
-50
-19
-37
-44
-49
-30
-57
-20
-39
-18
-35
-56
-25
-38
-28
-21
-41
-31
-13
-33
-12
-24
-36
-6
-26
-17
-5
-46
-60
-4
-15
-40
-48
-14
-52
-45
-32
-51
-29
-3
-27
-16
-22
-10
-9
-23
-7
-11
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.57
-11 0.27
-12 0.57
-14 0.12
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-2 -0.99
-3 -0.55
-33 0.36
-34 0.36
-35 0.37
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.62
-8 0.06
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 donor
-1 4 acceptor
-6 4 14 15 16 17 18 rings
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0006D62A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-39.3796
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.521
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10354089 29 18187086148051957016
-10688039 33 16805318868982931148
-10912923 1 18409725141000840795
-11089746 13 18342172289225689616
-11287383 113 15697994167187181866
-12107183 9 17618221706878639273
-12236239 1 18411136939399846247
-12507557 5 17967537895764835093
-12916748 109 18202009819412709753
-13533116 47 16515955974817090840
-14123238 8 18410854364916789064
-1420 363 15719112439835277010
-14251718 22 17989204867031594347
-14386348 63 15791732988158503889
-14528608 73 18412262865340386164
-14573314 32 16917075434089861300
-15048467 5 18412825807173507792
-17834072 33 18342455962972227204
-17834076 25 18412261731231552378
-18785283 64 15720537510269024756
-19489759 90 17847061077872121361
-200 152 18410571795208721185
-20279233 1 15864073152664142187
-20281389 69 18410290306904503776
-20645477 70 17676759869272068482
-21033648 29 16660910162826014725
-21054139 6 18340759438116928967
-21267235 1 18411425024669043467
-21641784 216 17023478434533022940
-2297311 6 16917072170373645865
-23402539 116 17918269857286197845
-23402655 69 18411698789889210071
-23536379 177 18059857246908044266
-23557571 272 16773803567137809009
-23559900 14 17489581311545051961
-26918003 58 17022626373019064825
-2916195 48 17560792256081341288
-29717793 49 18272655632479232750
-300161 21 18410005520860928977
-3004659 81 18130229264399771470
-34797466 226 16916792941554392248
-3545911 37 18334576850079284635
-4214541 1 18342174466789776881
-42630746 31 18335421236550266482
-42788 4 18413107260057917624
-474 4 18041001794764705964
-4990 188 17418098714933370662
-5104073 3 18040996310555537536
-542803 24 18342739619602491601
-54446538 1 18413106165015687769
-7495541 125 16558743576553283338
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-349.62
-14.42
-1.39
-0.87
-0.01
-0.01
--0.01
-2.15
-0.13
--0.24
-0.05
-0.05
-0
--1.36
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-723.304
-
-> <PUBCHEM_SHAPE_VOLUME>
-197.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL560813.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL560813.sdf
deleted file mode 100644
index 1d1d9bd48673f68c47df2023026d86c8b793b8b0..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL560813.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-45269554
-  -OEChem-10062122033D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    8.1626   -0.5416    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6939    1.2449   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6455    1.6719    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4785   -0.7582   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7874   -0.8223   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4860    0.8554   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4240   -1.1721    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2907    0.6445    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2261   -0.8341   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5162    0.5511   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8475   -0.3240   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8863   -1.2553   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4579    1.4744   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8560    0.9722   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2844   -1.7573   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1327    1.0381   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8948    0.0410   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6096   -1.3212   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6629    0.0184   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2774    0.4926    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1526   -0.4505    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1045   -1.4463    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8057    1.1296    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7576    0.1338    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1530    0.4150    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6546   -2.3194   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6587    2.5439   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0812    2.0375   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0843   -2.8269   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3872    1.8202   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3870   -2.0800    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6080   -1.7669   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6065   -1.8230   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8500   -2.5000    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0626    2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0917   -0.2266    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 36  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 20  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6 21  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7 22  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 25  3  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 31  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 35  1  0  0  0  0
- 24 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45269554
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-18
-10
-13
-12
-9
-11
-3
-17
-19
-14
-23
-8
-22
-21
-15
-2
-20
-7
-16
-5
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.65
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.09
-18 -0.15
-19 0.69
-2 -0.57
-20 0.63
-21 0.43
-22 0.16
-23 0.16
-24 0.38
-25 0.48
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.37
-33 0.37
-34 0.15
-35 0.15
-36 0.5
-4 -0.55
-5 -0.55
-6 -0.62
-7 -0.62
-8 -0.56
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 7 acceptor
-1 8 acceptor
-3 1 3 20 anion
-6 6 7 21 22 23 24 rings
-6 9 10 11 12 13 16 rings
-6 9 10 14 15 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-02B2C23200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.9791
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.955
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18122344571425919528
-10299344 5 18410575084673654439
-10411042 1 17978510833502248998
-11135609 127 18264488558940671340
-11315181 36 18202567281331519323
-11524674 6 16702300170432232127
-11638347 137 16298381341200443666
-11719270 70 18131349683169007638
-12236239 1 18273215291854825714
-12516196 113 18341894090902973744
-12838862 33 18338781382005751819
-13533116 47 13901639489515357348
-13885169 127 18410575059632130181
-14123256 10 18410856559639796065
-14170010 4 18408603678180453276
-14251764 18 18410573989446418444
-14251764 46 18410011035213867087
-14933364 13 18410856563950587637
-15183329 4 18412545396989665945
-15419008 47 17385716994327733013
-15461852 350 16845286168851039717
-15510794 2 18113340817336687955
-15840311 113 18335424595589277900
-15849732 13 18131633395970697092
-16087824 20 18338798919492222085
-16120349 18 18409164445879265692
-18681886 176 18343013436631395427
-21150785 3 17203609285058447253
-21267235 1 18411423907650290996
-21792934 111 18343575253942903288
-22224240 67 17312821593497599834
-232437 2 18410012130457239107
-23521765 1 18341894090849881831
-23559900 14 18339636845840864785
-249057 3 18411418432194716751
-3004659 81 18333730225698791736
-335352 9 18411701006171469365
-33684 2 18410573976566804323
-34797466 226 16988848293972741576
-350125 39 18412261735627097112
-3545911 37 18410854364916782560
-4073 2 18041284373442790043
-4325135 7 18410856559671503261
-4339292 15 15913031172514826245
-4340502 62 16515682248214875314
-5758199 1 18040716965281432922
-59755656 520 17458621254778175355
-67123 10 18410855473018338447
-8209 1 18410856559639789573
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-471.98
-26.61
-1.54
-0.59
-22.31
-0.09
-0
--3.27
-0.04
--0.99
-0
--0.03
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1038.089
-
-> <PUBCHEM_SHAPE_VOLUME>
-250
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL561708.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL561708.sdf
deleted file mode 100644
index 4963c4646649b6f9ac393cb8fe8756777974bf4c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL561708.sdf
+++ /dev/null
@@ -1,411 +0,0 @@
-44219749
-  -OEChem-10062122033D
-
- 65 69  0     0  0  0  0  0  0999 V2000
-    1.6959   -6.6926   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4103    2.6719    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5384    2.6321   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4055    4.2844   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1542    2.2011    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3543   -0.6894   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5037    2.2546   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0374   -1.8477    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8532   -4.0122    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0705    0.1108   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5315   -1.7283   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4091    3.2676   -0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1112    0.6248   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0011    0.7425   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9479    0.8478    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7579    2.0692   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7071    2.1724    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0013   -0.8550   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7828   -2.2205   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5402   -2.6499   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8739    2.5286   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0749   -2.7763    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1149   -4.4110    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3765   -4.9116   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1697   -0.4240   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0431   -5.8773    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3981   -6.3516   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2563    0.5212   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8132    2.9545    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0825    1.7427   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4812    0.2148    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1335    2.6581   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5322    1.1301    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3583    2.3518   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6940    3.1497    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7559    4.3166    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3311    1.3955   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3899    0.6551   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7226   -0.0844   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6661    0.0267    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2986    0.8349    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0587    2.9088   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4294    2.1054   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3312    2.2812    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0050    3.0145    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3652   -3.8157    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9357   -4.2634   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3164   -3.8025    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6345   -4.6672   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0454   -4.8125   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0182   -6.2098    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3129   -6.0318    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3424   -6.5095    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1564   -7.0353   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0991    3.0420    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3825    2.1368    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0290    3.9020    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1442    2.0077   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6447   -0.7242    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9851    3.6056   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4498    0.8251    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2128    4.1375   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1981    5.2712    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3355    3.5054   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7733    4.2461    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 21  1  0  0  0  0
-  2 29  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4 35  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 35  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 17  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 22  2  0  0  0  0
-  9 20  1  0  0  0  0
-  9 23  1  0  0  0  0
-  9 24  1  0  0  0  0
- 10 18  1  0  0  0  0
- 10 25  2  0  0  0  0
- 11 20  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 62  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 22  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 28  1  0  0  0  0
- 26 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 27 53  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 31  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 29 57  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 58  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 59  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 60  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 61  1  0  0  0  0
- 36 63  1  0  0  0  0
- 36 64  1  0  0  0  0
- 36 65  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44219749
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-77
-73
-51
-12
-42
-34
-80
-53
-85
-83
-33
-63
-59
-57
-3
-21
-70
-72
-76
-74
-49
-38
-28
-60
-81
-58
-19
-50
-54
-14
-64
-37
-9
-2
-44
-62
-52
-48
-32
-18
-68
-39
-35
-43
-45
-8
-84
-20
-40
-46
-67
-66
-29
-4
-82
-41
-24
-5
-26
-78
-79
-36
-6
-31
-47
-71
-65
-56
-30
-55
-25
-61
-17
-11
-15
-75
-13
-27
-23
-22
-69
-7
-10
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.56
-10 -0.57
-11 -0.62
-12 -0.55
-13 0.26
-16 0.3
-17 0.3
-18 0.11
-2 -0.43
-20 0.41
-21 0.78
-22 0.14
-23 0.37
-24 0.37
-25 0.62
-26 0.28
-27 0.28
-29 0.28
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.12
-35 0.78
-36 0.28
-4 -0.43
-46 0.15
-5 -0.57
-58 0.15
-59 0.15
-6 0.31
-60 0.15
-61 0.15
-62 0.37
-7 -0.66
-8 -0.71
-9 -0.84
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 12 donor
-1 3 acceptor
-1 5 acceptor
-1 8 acceptor
-3 10 11 25 cation
-3 9 11 20 cation
-5 6 8 18 19 22 rings
-6 1 9 23 24 26 27 rings
-6 10 11 18 19 20 25 rings
-6 28 30 31 32 33 34 rings
-6 7 13 14 15 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-02A2BD6500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.4745
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.126
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338237064718401515
-10190206 1 18199173166003614503
-10411042 1 16969703876398703630
-10675989 125 18341055108408237572
-11763715 3 16748198462799691478
-12061779 8 17058395599843487145
-12107183 9 18262786459390213464
-12166972 35 17838612254879395035
-12788726 201 17833255794637526946
-13008946 119 18271243923267023960
-13248334 5 18194964041575984542
-13540713 5 18199733796717341767
-14294032 229 18200315562716433167
-14849402 71 18122914118570589299
-15081414 286 17905884782164983423
-15131766 46 18342166736382401109
-15152005 290 18411418448816144164
-15297060 5 18342176699772650105
-15400415 2 18337951289856896452
-15420108 30 18335689594517435586
-15439362 3 18337670806568712103
-15685185 35 18343587378156311361
-15890870 6 18411701010398774121
-15980000 95 17619635683628722366
-16990350 14 18267590104895857968
-19304671 126 17917161519627775124
-19309040 13 18343578517637617255
-19319366 153 18271804584435509381
-20505436 4 18060136535968006597
-21033648 144 18041264535384040581
-21033648 29 18336274530361024908
-21049683 271 17901681362170829262
-21133410 32 14979109366033884084
-22311459 1 18194402187123930462
-23522609 53 17559402354159255913
-23523787 8 15482671277508273621
-23729398 52 18194408784357318582
-24771750 20 18262253118124446134
-283562 15 18194962070586915895
-3418910 222 16751844460685692512
-3627633 1 17474950303989133030
-4144715 1 17907300202508933768
-4403749 210 18264771132695422920
-4516262 110 18410567354645885853
-5219985 13 18410014368335491924
-5385378 56 18337673005829487385
-563151 97 18339352054716936991
-6058803 2 17682390696657908036
-6086070 43 17322665276915585637
-6327066 14 18409726283499590773
-6376802 90 18196944486151714478
-6695519 79 18124630628094450907
-6700243 42 17116678812750144732
-77188 2 17618221706979541078
-9896288 288 18045785843172732570
-9962374 69 18122616164485274815
-9981440 41 18336267950217880899
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-676.65
-19.94
-9.67
-1.05
-7.1
-19.04
--0.01
--47.33
-3.96
--11.27
-0.37
-1.18
--0.24
--0.93
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1456.852
-
-> <PUBCHEM_SHAPE_VOLUME>
-369.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL56236.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL56236.sdf
deleted file mode 100644
index de0bdcebb96475f6808478f388c7461f8274272b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL56236.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-5328125
-  -OEChem-10062122033D
-
- 57 59  0     0  0  0  0  0  0999 V2000
-   -0.1486    3.2663   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3653    2.6131    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7463    0.9961    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6015    1.1254    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9096    1.3096    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3273   -0.6372   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2478    1.5157   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9299    3.9504    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6738   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2548   -2.2457    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2547   -2.2453   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5234   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4081   -3.0302    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4080   -3.0297   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4600    3.8544    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4566    4.6943    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4626    4.6976   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5052    0.3373    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9847   -3.4223   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7676   -1.6417   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6476   -1.8329    2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6489   -1.8321   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9914    2.3721    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9241   -0.8481   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0459   -3.4650    2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0459   -3.4644   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8104    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2100   -1.3831   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1060    0.6850   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9959    1.8171    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8222    3.3142   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9237    4.8471    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8214    3.3138    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3817    4.8966    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6859    4.1234    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9580    5.6656    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3871    4.8966   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9622    5.6702   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6981    4.1291   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8853   -4.0318   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8549   -2.7267   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1064   -0.8845    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4054   -1.6695    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0446   -2.6065    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0281   -2.6143   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4101   -1.6506   -3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0908   -0.8937   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5730    0.4063    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5071   -2.6123    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8347   -4.2053    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3150   -3.9399    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3145   -3.9374   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8335   -4.2060   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5082   -2.6119   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3788   -2.4559   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1319    2.5197    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1674    1.0966    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2  8  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 23  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 27  2  0  0  0  0
-  5 27  1  0  0  0  0
-  5 29  2  0  0  0  0
-  6 28  2  0  0  0  0
-  6 29  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 56  1  0  0  0  0
-  7 57  1  0  0  0  0
-  8 15  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 17  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 21  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 22  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 19  2  0  0  0  0
- 13 25  1  0  0  0  0
- 14 19  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 22 47  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 28  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 26 52  1  0  0  0  0
- 26 53  1  0  0  0  0
- 26 54  1  0  0  0  0
- 28 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328125
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-4
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.57
-10 -0.14
-11 -0.14
-13 -0.14
-14 -0.14
-18 0.43
-19 -0.15
-2 -0.73
-20 -0.15
-21 0.14
-22 0.14
-23 0.69
-25 0.14
-26 0.14
-27 0.62
-28 0.16
-29 0.72
-3 -0.55
-30 0.37
-4 -0.62
-40 0.15
-41 0.15
-48 0.37
-5 -0.62
-55 0.15
-56 0.4
-57 0.4
-6 -0.62
-7 -0.9
-8 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 donor
-1 3 donor
-1 6 acceptor
-1 7 donor
-4 5 6 7 29 cation
-4 8 15 16 17 hydrophobe
-6 4 12 18 20 24 27 rings
-6 5 6 24 27 28 29 rings
-6 9 10 11 13 14 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514CFD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-104.2985
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.836
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18262796251620665059
-10050765 1 18410575073012605430
-10074138 170 18262782004734070640
-11045515 52 18126277781879252774
-11115154 58 18124290948100843903
-11578080 2 17273676831827840866
-11991303 11 18189627055036337156
-12156800 1 18120409551177836677
-12160290 23 18192683757391050924
-12166972 35 17413303925636363079
-12236239 1 17415291803519431342
-12293681 4 18334579087836867467
-12553582 1 18051139382705307558
-12741549 16 17607510625388745159
-12788726 201 18337375106887307003
-13134695 92 17905606962247256679
-13140716 1 18193566785566432425
-13540713 4 18272378547323166750
-13540713 5 18261101951747387514
-13590594 115 18267865176344679723
-13692114 37 18127108815148412773
-138480 1 16537357688735200385
-14028597 1 17677033728976027019
-14556957 393 18118699944226597084
-14790565 3 18124596371145419316
-15484559 13 17547290008262734510
-15629462 23 18409440415051144739
-15927050 60 18120654635029412722
-16087824 20 18412260654365912173
-16988056 13 17619880170415223829
-17138139 8 17768486635746871989
-1813 80 17983598560690447982
-19301676 85 17478064757076010422
-19427546 62 18121221982776091856
-20028762 73 17550377445508855294
-20101258 96 18268152139788525760
-20567600 347 17759814636860759781
-21041028 32 18119257400214725462
-21049683 118 18049132537123255480
-21133410 62 18115849834562954397
-21307412 95 17484822428765138910
-21641784 216 18117009986222578972
-23175994 123 18045501082129262926
-23558518 356 18187370926375710394
-23929065 36 18125974231382525520
-283562 15 18263637519591500546
-3178227 256 17472428651242583802
-376196 1 17979355257181355449
-38695281 34 17908135482408674420
-394222 165 17760361102592582169
-4058900 60 17616266788295719580
-513202 73 18341065072659271478
-5171179 24 17843391041081941464
-57527295 17 17899665102722212871
-59025328 239 17626926909666188591
-5969126 39 18269829990638231116
-59755656 520 18190176776659207004
-6669772 16 17763182445325099902
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-561.05
-8.59
-7.17
-1.84
-14.64
-5.83
-0
-5.23
-0
--12.86
-0
--2.15
--2.45
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1214.999
-
-> <PUBCHEM_SHAPE_VOLUME>
-309.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL562488.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL562488.sdf
deleted file mode 100644
index 4c1b931d6ff3382d87a8a9b768662bff1a4a29e7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL562488.sdf
+++ /dev/null
@@ -1,174 +0,0 @@
-135444905
-  -OEChem-10062122033D
-
- 17 18  0     0  0  0  0  0  0999 V2000
-   -3.9303   -0.9447    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    1.3457   -2.4382    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5950   -0.4971   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5985    1.6478    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1911   -0.3748   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3366    1.0219   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0752   -0.9668   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4105   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8145    1.8167    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2109   -0.1585   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0815    1.2299    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6350    0.8782    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1778   -2.0490   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7314    2.9009    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9589    1.8718    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4704   -1.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6574    1.2852    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2  8  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 17  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135444905
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-17
-1 -0.11
-10 0.11
-11 -0.15
-12 0.45
-13 0.15
-14 0.15
-15 0.15
-16 0.37
-17 0.06
-2 -0.57
-3 -0.49
-4 -0.63
-5 0.09
-6 0.18
-7 -0.15
-8 0.54
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 hydrophobe
-1 2 acceptor
-1 3 donor
-6 3 4 5 6 8 12 rings
-6 5 6 7 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-12
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0812B9A900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-28.8887
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.402
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10219947 1 18337955717867295697
-10967382 1 18338797930662553287
-11471102 20 18410288155600135453
-12032990 46 18410017666970588619
-12897270 3 18410011043840783517
-13380535 76 18335980977450896363
-14251717 144 18339919445787815855
-14325111 11 18410575093390520833
-161256 15 18411421700052996693
-16945 1 18410573989472915621
-17844478 74 18113341925063398125
-17990270 104 18338235947013580554
-193761 8 18194401095811405349
-19973954 147 18267022760725804905
-20201158 50 18334857242566137083
-20588541 1 18263084473584516483
-20645477 70 18412257333971505775
-21040471 1 18122343742592280868
-21501502 16 18337956679771327369
-2334 1 17690279738987458311
-23402655 69 18412536627035836093
-23463225 33 18407757057851879728
-23552423 10 18334861562939025525
-23559900 14 17405425504233259006
-241688 4 18048316639465785288
-2748010 2 18194961846635887885
-5084963 1 18273497887722990280
-528886 8 18267298909884955482
-581208 293 18340482386876690513
-7364860 26 18271806783337341590
-8809292 202 18115030808935669939
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-237.07
-4.77
-2.06
-0.61
-2.95
-0.25
-0
-0.89
-0
--0.55
-0
-0.09
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-503.174
-
-> <PUBCHEM_SHAPE_VOLUME>
-136.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL564829.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL564829.sdf
deleted file mode 100644
index ffcdca23222b57dd31c8d7129f64bcd95f674780..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL564829.sdf
+++ /dev/null
@@ -1,340 +0,0 @@
-16718576
-  -OEChem-10062122033D
-
- 66 70  0     0  0  0  0  0  0999 V2000
-   -7.6956   -0.2178   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9912    1.7703    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3284    1.9069   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6378    0.0903   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2044    0.7882   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4391   -0.3886    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2656   -1.1157    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1250    1.0513   -0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9752    0.9009    0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6687   -1.8012   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3304   -2.3287    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7191   -0.2957   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5795    0.4731    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1194   -1.4438    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7133   -2.2244   -1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8561   -2.4491    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2411   -0.0636    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7665    0.6453   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8206   -1.9114    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5178    1.1510    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1358   -1.2789    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9440    0.9600   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5749   -1.3918   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1810    2.9643    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1797    0.4112   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0053    0.1988    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2594    0.3305   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8209   -0.5415   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5113    0.8095   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3994   -0.4984    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7452    1.3991   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0255   -0.2589    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3712    1.6385   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4079    0.7200    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4657   -2.4089    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1178   -3.3412    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8692   -1.8094   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6305   -1.8769   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6772   -3.3150   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8085   -2.2755    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9483   -2.0710    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7267   -3.5365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6036   -2.9641    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5111    1.1306    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1743    2.1459    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5188   -1.9869   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0975   -1.5666    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9676    1.1486   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5862    1.7107    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5872   -1.2789   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9409   -2.4003   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5608    2.9132    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8304    3.8423    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5693    3.0247   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2022   -1.5357    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.9204   -0.4045   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4722    0.1837    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8655    2.0005   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7675   -1.3245    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3970    2.0477   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5235    1.3820    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3998   -0.8993    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9826    2.4721   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6152   -0.3106    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8166    1.4131    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8487    0.9115   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 27  1  0  0  0  0
-  5 17  2  0  0  0  0
-  5 26  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 26  2  0  0  0  0
-  8 26  1  0  0  0  0
-  8 29  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 61  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 15  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 19  2  0  0  0  0
- 15 37  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 18 25  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 52  1  0  0  0  0
- 24 53  1  0  0  0  0
- 24 54  1  0  0  0  0
- 27 30  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 55  1  0  0  0  0
- 28 56  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 32  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 34 66  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16718576
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-7
-13
-8
-3
-4
-9
-14
-5
-1
-12
-6
-10
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.18
-11 0.14
-12 -0.18
-13 -0.2
-14 -0.14
-17 0.36
-18 0.2
-19 0.16
-2 0.31
-20 0.37
-21 0.37
-22 0.27
-23 0.27
-24 0.26
-25 0.72
-26 0.72
-27 0.1
-28 0.27
-29 0.1
-3 -0.71
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.3
-4 -0.84
-43 0.15
-5 -0.62
-58 0.4
-59 0.15
-6 -0.81
-60 0.15
-61 0.37
-62 0.15
-63 0.15
-7 -0.62
-8 -0.6
-9 -0.73
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 3 acceptor
-1 4 cation
-1 5 acceptor
-1 6 cation
-1 8 donor
-1 9 donor
-3 10 15 16 hydrophobe
-4 5 7 8 26 cation
-5 2 3 12 13 18 rings
-6 10 11 12 13 14 17 rings
-6 27 29 30 31 32 33 rings
-6 4 6 20 21 22 23 rings
-6 5 7 14 17 19 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00FF1AF000000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-113.0988
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.157
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18408603634650856492
-10299344 5 18186238429541278906
-10411042 1 18121780801999447203
-10580692 12 18410012109868314224
-10670039 82 18335696152520767193
-10674148 151 18186799193456534936
-11135926 11 18335414661129383991
-11315181 36 18407760356777166321
-11719270 70 18131071529119628878
-12082328 90 18411135861674687854
-12089408 11 18341894108130205292
-12741549 16 16487253249697147200
-12758862 11 18272085037104191056
-13811026 1 18272373083412772358
-13885169 127 18411136927216629284
-14118638 360 16009018442386941620
-14251764 46 18411138030326814184
-15021287 119 17530972392819532340
-15064986 266 18042696163631669274
-15183329 4 17749102306062916378
-15347591 1 18119534485782455800
-15419008 47 17561077008303358816
-15461852 350 17560796666791208150
-15510794 2 17989210351900361382
-1577012 14 18114453509559731882
-18681886 176 18410850002079303872
-19611394 137 17822871895687501825
-19841028 212 18262515889542222194
-21267235 1 18261395593475138138
-21360443 120 17603584110727130058
-21781055 127 17774162297489388115
-21792961 116 17846500310073348946
-21792965 169 18189058758070444823
-232437 2 18412263934586691898
-23559900 14 18269265932367430977
-249057 3 18114183051332052788
-3004659 81 18187643626881739968
-335352 9 18334576845926631902
-3383291 50 18115307907451846626
-4017518 198 18060140947259057846
-4073 2 17895198865784658962
-4339292 15 16773503491375223327
-44280117 145 17916298523253553159
-44389302 135 18271519811958604922
-44802255 64 17095787868680071759
-58083652 198 15769773593505541690
-59521270 166 18260544477656041261
-59521660 218 16733250258048167771
-59755656 520 17168142373648364707
-6126387 218 18273213106322997354
-67123 10 18411136940428617780
-99344 41 18411981352094585654
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-653.99
-32.68
-2.34
-0.86
-48.15
-0.17
-0.15
-0.25
--0.73
--3.01
-0.1
--0.73
-0.17
--0.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1419.645
-
-> <PUBCHEM_SHAPE_VOLUME>
-356.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL565061.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL565061.sdf
deleted file mode 100644
index 5d5ac36266ce6f01a2460dcb97e245b6f08b9b4f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL565061.sdf
+++ /dev/null
@@ -1,392 +0,0 @@
-24969301
-  -OEChem-10062122033D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    6.2421   -3.6750   -1.2312 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0889   -3.4225   -1.1653 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2758   -2.2518   -2.5615 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9202   -2.4821    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0247    2.5882    1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7010   -1.3711   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0351    0.7758   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6410    0.0671    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8494    0.8457   -1.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3544    1.1864    0.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3671    1.8423   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0868    2.3632   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2557    0.3001   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6338   -0.7325    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0279    1.5279   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2390    2.0215    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9181    2.4092   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9906    3.6920    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6085   -0.8275    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3351    3.3504    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2126    1.8272   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2204    4.1857    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6323    0.3981    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8255   -1.5175    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6409    1.5033    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4852   -0.6114   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4164   -1.6478   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7105    0.3711    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4946   -1.6747    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6417   -0.6653    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2591   -2.7280   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0702   -3.3347    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9732   -4.3134    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0403    0.4924   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4948    3.2319   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8493    4.3578    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5148   -1.5129    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2351    3.8067    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6549    2.3002   -3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2937    5.2203    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1700    0.2288    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6789   -0.6034   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8403    1.1451    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2299   -2.4737    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4805   -0.6870    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9745   -2.7253    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1060   -3.8787    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0623   -4.9156    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9169   -3.7807    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8384   -4.9820    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 31  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 31  1  0  0  0  0
-  4 24  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 25  2  0  0  0  0
-  6 24  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 21  2  0  0  0  0
- 10 16  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 41  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  2  0  0  0  0
- 14 19  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 35  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 36  1  0  0  0  0
- 19 37  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 26  2  0  0  0  0
- 23 28  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 43  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 44  1  0  0  0  0
- 30 45  1  0  0  0  0
- 32 33  1  0  0  0  0
- 32 46  1  0  0  0  0
- 32 47  1  0  0  0  0
- 33 48  1  0  0  0  0
- 33 49  1  0  0  0  0
- 33 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24969301
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-47
-100
-80
-17
-78
-93
-92
-75
-10
-94
-65
-64
-58
-22
-81
-34
-52
-35
-62
-77
-82
-51
-59
-90
-53
-49
-55
-101
-56
-95
-61
-13
-46
-2
-57
-3
-48
-74
-38
-24
-40
-72
-9
-79
-85
-83
-26
-63
-41
-84
-18
-69
-43
-37
-1
-70
-91
-66
-76
-32
-16
-11
-36
-42
-29
-54
-20
-27
-96
-86
-60
-6
-25
-50
-39
-19
-73
-5
-99
-97
-68
-31
-7
-15
-28
-8
-12
-88
-87
-30
-67
-89
-98
-45
-33
-14
-21
-44
-71
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.34
-10 -0.55
-11 -0.06
-12 0.03
-13 -0.03
-14 -0.09
-15 -0.15
-16 0.12
-17 -0.14
-18 -0.15
-19 0.14
-2 -0.34
-20 -0.15
-21 0.38
-22 -0.15
-23 0.09
-24 0.81
-25 0.54
-26 -0.15
-27 -0.14
-28 -0.15
-29 -0.15
-3 -0.34
-30 -0.15
-31 1.16
-32 0.28
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.06
-4 -0.43
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.57
-6 -0.57
-7 0.6
-8 -0.71
-9 -0.58
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 10 donor
-1 5 acceptor
-1 6 acceptor
-1 8 acceptor
-1 9 acceptor
-5 7 8 13 14 19 rings
-6 12 15 16 18 20 22 rings
-6 23 26 27 28 29 30 rings
-6 7 9 11 13 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-017D005500000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-84.8172
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.801
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10169797 241 17631451177831611478
-10533779 47 18044950198147485619
-10669705 162 18340475695845392005
-10669705 251 18338800125423276498
-11374522 301 18271541805083069814
-117089 54 18412270523172408814
-11796584 16 18115573864537441184
-11828532 37 17969225709974050930
-12342043 65 18262793103362430209
-12422481 6 16845010092073759588
-12623949 98 18263648539987153637
-12717326 120 18335697180115989986
-13383661 66 18410863165331705386
-13540713 4 18044352028792667333
-13553639 21 18129097814694518142
-1361 87 18338519612713509572
-13782708 43 18187927335072542089
-14211702 104 18341045216919343108
-14556957 393 14635141296795928479
-14950920 106 14691413245306709596
-15510800 12 18411133624001832270
-19301679 30 18343590641787396609
-21130935 74 17903080277118491179
-21585482 310 18336554909957797643
-21623969 137 18201429260721037926
-21682296 61 18116433833919218203
-229767 8 18409736166071704115
-23424784 1240 18343300332532189846
-23559900 14 18188755223773079040
-23572383 38 18339069411661913740
-24771750 20 17610344114389639732
-25025965 108 17483925252529978902
-25122255 55 18410290268560878548
-2838139 119 8646765586808969128
-3089732 80 18341332202281176382
-3862424 121 18339100232294820942
-3991529 202 18271263663976226075
-4073 2 18198337348246290128
-437795 96 18413103961787759486
-4435113 14 18334862757013819779
-4461854 278 17846773040877057662
-50009960 94 17975951208802396250
-56633871 153 18201153355895099215
-5718773 13 18261668294266153923
-613672 6 18268972246719530624
-636775 8 18410294688836249198
-6431902 208 18200584788335522668
-7918774 8 18413111636782891404
-86090 222 18411419505947694834
-9831232 110 18334013917200464863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-619.77
-20.86
-5.52
-1.84
-1.28
-1.29
--0.68
-28.12
-2.43
-2.61
-0.51
--0.14
-0.83
-7.43
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1362.939
-
-> <PUBCHEM_SHAPE_VOLUME>
-334
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL565612.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL565612.sdf
deleted file mode 100644
index c32f030fd4ddd245d687a33cb80426b27dbf1112..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL565612.sdf
+++ /dev/null
@@ -1,325 +0,0 @@
-10296883
-  -OEChem-10062122033D
-
- 55 60  0     0  0  0  0  0  0999 V2000
-    0.9878    2.3003   -3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2939   -0.6953   -2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1273    0.0607   -0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3939   -1.6646   -0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8754    0.5258   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0568    1.8471    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8182    0.8790   -3.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1274   -1.4318    2.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9505   -1.3412   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3480    0.3557    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2200   -1.8726   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5728   -0.2314   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9803    0.8361    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5912   -2.2250   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2063    1.2952   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3693    0.9149   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3417    0.0357   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2335    2.3513    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5016   -0.7816    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9583    2.5961    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0162   -2.1037    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6625    1.4702   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2954    0.0015   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4225   -2.4868    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1809   -0.3978    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3760    3.1409    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9697    3.6451    2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2676   -3.0123   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1166   -3.7383    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3366    4.1828    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1623    4.4349    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9544   -4.2678    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3734   -4.6231    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7051   -1.9429    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1294   -1.4614   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5064    1.4375    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2594   -0.0533    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0824   -2.9433   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3568   -1.3793   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7535    0.3143   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4471   -0.0739    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4605   -2.1018   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4713   -3.3019   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8162   -1.7535   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6982    0.5175    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2655    1.0661   -3.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3064    2.9680    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5447   -1.4226    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8763    3.8631    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9318   -2.7505   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4423   -4.0158    3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2167    4.7952    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1231    5.2462    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3766   -4.9723   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1187   -5.6033    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  2  0  0  0  0
-  6 13  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 22  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 25  2  0  0  0  0
- 20 27  2  0  0  0  0
- 21 24  1  0  0  0  0
- 21 28  2  0  0  0  0
- 24 29  2  0  0  0  0
- 25 45  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 47  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 49  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 52  1  0  0  0  0
- 31 53  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 54  1  0  0  0  0
- 33 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10296883
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-19
-26
-2
-20
-3
-16
-9
-23
-15
-27
-18
-12
-4
-21
-24
-11
-5
-10
-25
-7
-17
-8
-13
-22
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.37
-11 0.27
-12 0.27
-13 0.72
-14 0.27
-15 0.34
-16 -0.01
-17 0.06
-19 -0.05
-2 -0.57
-20 0.31
-22 0.62
-23 0.62
-24 -0.15
-25 -0.3
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.84
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-4 -0.81
-45 0.15
-46 0.37
-47 0.15
-48 0.27
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-6 -0.62
-7 -0.49
-8 0.03
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 5 acceptor
-1 7 donor
-1 8 cation
-1 8 donor
-4 3 5 6 13 cation
-5 7 16 17 22 23 rings
-5 8 19 21 24 25 rings
-6 18 20 26 27 30 31 rings
-6 21 24 28 29 32 33 rings
-6 3 4 9 10 11 12 rings
-6 5 6 13 15 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-009D1E3300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-93.2784
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.172
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 17834933636854709440
-10940486 97 17402627242375629158
-1100329 8 17979897621841609872
-11387372 6 17261267873153389712
-11421498 54 18195269765947877008
-11552529 35 17689983549622077938
-11578080 2 18116133524778438724
-12553582 1 18272093764667620177
-12788726 201 18197514925963759961
-13009979 54 18121216485270460434
-13911987 19 16446771460486606166
-14068700 675 18337107861437954150
-14674994 50 17179102029847700188
-14747281 78 15286512884079338607
-14787075 74 18269000945939026700
-14856354 85 17262982673337735370
-15219462 58 17624948588237995898
-15664445 248 18131073761489330763
-15927050 60 17692798707173375738
-17138139 8 18266752444000699151
-17818456 19 17836650721597745505
-18681886 176 17775010128101387951
-19319366 153 18262806284121202695
-20505436 4 17329201954562244868
-20775530 9 18044649798342068555
-21421861 104 18271242828599145241
-21703447 108 18129087000714978001
-21814621 53 16841347499411234894
-23559900 14 17632305622434939869
-238 59 17023485121390724844
-238918 7 16542432587790522674
-25222932 49 18201140153070633735
-376196 1 16980670345170259417
-392239 28 18269813407595435210
-404807 78 17171815975030669403
-4058900 60 17907295812598826313
-463206 1 18410292515008512411
-57527306 92 17488734735401229736
-57527452 28 17894903066912673954
-57527573 199 16465847213612549223
-6823239 73 17560810930514689389
-9841814 1 18201156663130855617
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-637.5
-8.55
-6.2
-2.72
-17.95
-0.15
-1.32
--7.35
-2.59
--2.54
--5.14
--3.19
-1.16
--2.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1439.327
-
-> <PUBCHEM_SHAPE_VOLUME>
-335.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL568922.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL568922.sdf
deleted file mode 100644
index 2ec3bd1304525558f7b836298ffe17349a8a39df..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL568922.sdf
+++ /dev/null
@@ -1,298 +0,0 @@
-11723489
-  -OEChem-10062122033D
-
- 43 45  0     0  0  0  0  0  0999 V2000
-    1.6939   -2.2336    0.2940 S   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3613   -0.9601   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9879   -0.3696   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7765   -0.9085    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7786   -1.2629    0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3994    1.1749   -0.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5015   -3.0132    0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5292   -1.6779   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7842    0.3814    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0042   -1.5543   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2507    0.4304    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6010   -0.1892   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2540    1.3232   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1285    0.2378   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1178    1.0992   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7252    2.7146   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5431   -0.9980    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5566    0.1349   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9181    3.5330    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9932   -1.1464    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4280    4.9342    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3273   -1.6500    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4099   -2.3879    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9832   -2.0771   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4252    1.4106    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6939   -0.0999    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1078   -0.9884   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4135   -2.5537   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8421    0.8982    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3624    1.0564   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7513   -0.8365   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8098    1.9199   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6009    2.7276   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0372    3.2212   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0304    3.6046    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6278    3.0305    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3960    4.8983   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7241    5.4811   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5546    5.4967    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4071    1.0450   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1279    2.1472   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7159   -3.6402    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4303   -3.4162    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 22  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 12  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 40  1  0  0  0  0
-  6 41  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 42  1  0  0  0  0
-  7 43  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 33  1  0  0  0  0
- 16 34  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 21 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11723489
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-6
-7
-12
-16
-14
-2
-4
-11
-9
-13
-3
-15
-8
-5
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-10 0.27
-11 0.27
-12 0.41
-13 -0.14
-15 -0.15
-16 0.14
-17 0.3
-18 0.08
-2 -0.57
-20 -0.05
-22 0.71
-3 -0.84
-31 0.36
-32 0.15
-4 -0.9
-40 0.4
-41 0.4
-42 0.37
-43 0.37
-5 -0.57
-6 -0.88
-7 -0.8
-8 0.37
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 21 hydrophobe
-1 4 cation
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 3 5 12 cation
-5 1 14 17 18 20 rings
-6 3 4 8 9 10 11 rings
-6 5 12 13 14 15 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-00B2E2E100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.9612
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338233761276276902
-11045515 52 18260829241818123084
-11265709 11 18410858724393133444
-12166972 35 18272932739321170865
-12236239 1 18273215283623860171
-12403259 226 18334851719280626509
-12516196 113 18410855443185929354
-12553582 1 18336252458170779315
-12760667 363 18115587028796872114
-12788726 201 18044937874830673738
-13134695 92 18410012156263953453
-13140716 1 17976257155505194376
-13533116 47 18265616662254692523
-13540713 5 17682127578471796458
-13590594 115 18409454648493434905
-138480 1 18410854390966674384
-13862211 1 18334854987481947074
-13955234 65 18195247947530032801
-14347332 77 18122911928496594878
-14739800 52 17273410793201358777
-14787075 74 18259707796171810482
-15042514 8 18122626046223418580
-15196674 1 18409167710112010495
-15664445 248 18200330882758984940
-15927050 60 17764873885303175220
-16087824 20 18050286965079142133
-17492 89 18194682798960121963
-17980427 23 17775289331372928737
-17980427 26 17982441900006617004
-1813 80 18341906155428945054
-18222031 100 18410844456564822547
-18681886 176 18343296002525082987
-200 152 18411697664929908651
-20028762 73 18272929444839733583
-20510252 161 18194679272827999040
-20671657 1 18267306615293791245
-20832881 197 18334295340668898321
-21029758 11 18408602543765404392
-21033648 29 17386271204238347549
-21041028 32 18339924813980198509
-21049683 271 18188219800470247588
-21267235 1 18337117786648738031
-21304253 13 18342739580937782409
-21478907 32 18192711133776242298
-21641784 216 17750816367091065092
-221490 88 18189903204422801491
-22182313 1 17897138382156951525
-2255824 54 18268151027296842781
-22950370 63 18410577245132342838
-23366157 5 18189614032595541013
-23402539 116 18341045220729273687
-23557571 272 18267872670703947998
-23558518 356 17613730219328470930
-23559900 14 18338790208854726291
-283562 15 18117560626672719562
-3091708 16 9355908813740530360
-314194 84 18408046225278924699
-335352 9 18409730621848388053
-3421961 26 18411134770552462968
-345986 75 18042954381471053970
-4409770 3 17829603959986370437
-474 4 18051407663220854969
-5104073 3 18342181089787876539
-6443956 14 18410294709208961476
-67856867 119 18200028594413130553
-7164475 11 18193000327209785974
-7364860 26 18267866262185500069
-7471813 234 18130780196675878781
-77188 2 18411135810277764748
-84936 182 17984143939959262393
-8863177 126 17823434854004679963
-9971528 1 18411695508534170001
-9981440 41 17474381856250603289
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-425.82
-10.41
-4.19
-0.78
-8.55
-6.05
--0.01
--7.81
--0.69
--4.53
--0.46
-0.32
-0.09
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-896.028
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL56983.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL56983.sdf
deleted file mode 100644
index aba74a5ec10abdebec596c7addc83194547f90cb..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL56983.sdf
+++ /dev/null
@@ -1,408 +0,0 @@
-5328137
-  -OEChem-10062122033D
-
- 69 72  0     0  0  0  0  0  0999 V2000
-   -4.1019   -2.1651    2.6734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9842   -2.0637   -2.8045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2421    2.1067    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5799    1.1091    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5107   -2.4895    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3852   -1.5472    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6979   -3.9347    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7289   -0.6032    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8517    0.4079    0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5259    2.6084    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9085   -0.1844    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3931    0.0061    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6687   -1.3436    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.9196    0.9722    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6582    1.7022   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1498   -1.1963    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7983    0.0824    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2967    3.0800   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1365   -2.6684    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5125   -2.9687   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0554   -1.6897    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7098   -1.9839   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9074   -3.1113   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0743   -0.7609    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3602   -4.0542   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1502   -2.1249   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8702   -2.2154    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8181   -2.1706   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2580   -2.3514    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2060   -2.3067   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4154    1.7493    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9259   -2.3970   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5326    4.0231    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7436    4.7151    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3282    4.7258    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7504    6.1097    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3351    6.1205    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5461    6.8124    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2340   -0.7928   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1257   -0.7643    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0581    0.5692    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0955    0.5823   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9941   -1.9034   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9606   -1.9442    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8406    0.5339    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3975    1.9432    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6442    1.8568   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1602    1.0707   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8260   -0.6469    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8571   -0.6106   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7568   -0.0619    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0437    0.5245   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3883   -0.9190   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1309    3.5934   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.3798    3.0374   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8558    3.7042   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0802   -3.3281    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3500   -4.1054   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0050   -5.0765   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8594    0.2847   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8350   -2.4232    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7429   -2.3439   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0065   -2.5028   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4432    2.1705    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6892    4.1798    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3511    4.2649    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6933    6.6485    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3980    6.6690    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5513    7.8983    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 31  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 57  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 25  2  0  0  0  0
-  8 21  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 60  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 33  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 45  1  0  0  0  0
- 14 46  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 47  1  0  0  0  0
- 15 48  1  0  0  0  0
- 16 49  1  0  0  0  0
- 16 50  1  0  0  0  0
- 17 51  1  0  0  0  0
- 17 52  1  0  0  0  0
- 17 53  1  0  0  0  0
- 18 54  1  0  0  0  0
- 18 55  1  0  0  0  0
- 18 56  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 25  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 26  1  0  0  0  0
- 23 58  1  0  0  0  0
- 25 59  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  2  0  0  0  0
- 29 32  2  0  0  0  0
- 29 61  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 62  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 37  2  0  0  0  0
- 35 66  1  0  0  0  0
- 36 38  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 38  1  0  0  0  0
- 37 68  1  0  0  0  0
- 38 69  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328137
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-102
-78
-20
-53
-61
-31
-77
-73
-65
-82
-14
-30
-100
-58
-27
-89
-88
-64
-33
-79
-101
-32
-97
-71
-50
-35
-90
-68
-107
-92
-18
-72
-38
-76
-66
-57
-87
-95
-59
-93
-39
-17
-85
-52
-109
-22
-96
-74
-23
-9
-86
-84
-56
-49
-106
-5
-47
-34
-26
-19
-98
-94
-81
-12
-24
-83
-55
-44
-25
-13
-45
-69
-42
-60
-80
-103
-104
-46
-99
-21
-10
-108
-67
-54
-63
-36
-51
-62
-6
-48
-40
-75
-8
-70
-4
-105
-37
-110
-91
-2
-41
-7
-43
-15
-28
-11
-29
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.55
-11 0.27
-14 0.27
-15 0.27
-16 0.37
-19 0.72
-2 -0.18
-21 0.62
-23 -0.15
-24 0.43
-25 0.16
-27 0.18
-28 0.18
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.69
-32 -0.15
-33 0.12
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 -0.15
-4 -0.81
-5 -0.87
-57 0.4
-58 0.15
-59 0.15
-6 -0.62
-60 0.37
-61 0.15
-62 0.15
-63 0.15
-64 0.37
-65 0.15
-66 0.15
-67 0.15
-68 0.15
-69 0.15
-7 -0.62
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 donor
-1 3 acceptor
-1 4 cation
-1 5 donor
-1 7 acceptor
-1 9 donor
-4 5 6 7 19 cation
-6 26 27 28 29 30 32 rings
-6 33 34 35 36 37 38 rings
-6 6 7 19 20 21 25 rings
-6 8 20 21 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-38
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514D0900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.0671
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.909
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18194964041607821450
-11331860 1 18411136927396945400
-11621639 254 18270113647205120926
-12677640 9 18411983533384629637
-12741549 16 17822015359208369287
-13165053 182 18187915133108249053
-14118638 360 18261106366831817394
-14150022 121 18335419062653119820
-14790565 3 17402892225115454453
-15289351 153 18336818729399952186
-15347591 1 18266458707615447186
-16114785 44 18117570535552701107
-19053607 189 18268414756228075890
-19304144 158 18272930493333102974
-19427546 62 17474107597498937385
-20766409 102 18408327708956508909
-437795 83 18411408501892757796
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-745.03
-26.77
-9.42
-1.3
-102.92
-22.65
--0.17
-8.86
--0.95
--19.14
-0.19
--1.97
--1.14
--1.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1575.357
-
-> <PUBCHEM_SHAPE_VOLUME>
-418.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL569880.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL569880.sdf
deleted file mode 100644
index aba1ffc9fde9feff2ac14b0afbe564a19df6ba4f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL569880.sdf
+++ /dev/null
@@ -1,304 +0,0 @@
-24883334
-  -OEChem-10062122033D
-
- 61 64  0     1  0  0  0  0  0999 V2000
-    6.3451    3.0249   -1.0349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.9442    1.4935   -1.8089 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2940    1.9037    1.5340 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9944    1.5462   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2090    2.4261    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1320   -3.0687   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1909   -1.9245    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1106    3.0828   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3389   -0.3781   -0.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3995   -4.4874   -0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7659   -0.5979   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2047   -2.8947   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3568    1.7607   -0.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7201    2.0192   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9570    3.2976   -2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0126    4.0901   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0826    0.9804   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1248    3.3082    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3949   -1.4224   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0283    4.7138    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8080   -2.7441   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0359   -1.1235   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9091   -2.1546   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8619   -3.7639   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5042   -3.4934   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0380    4.9810    2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2817   -1.9239   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6482   -3.7201    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7009   -4.1343   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1037   -3.3330    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9150    0.0404    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4914    1.0928   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4801   -0.3795    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6328    1.7253   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6213    0.2530    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1976    1.3054    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5388   -1.5012    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1697    1.2735   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7971    2.2084   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4619    1.1957   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9172    3.0580   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3897    3.8433   -3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1275    4.7166   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9107    4.7159   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3103   -0.6823   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9571    5.5240    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3279   -0.1117   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1948   -4.7970   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9709    6.0103    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1100    4.2179    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5605   -4.8040    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0834   -3.4159    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3165   -0.0810   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4170   -4.9395    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5236   -3.8456    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6724   -3.6129    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0422   -1.1871    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0595   -0.0715    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5451   -0.4163    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9912   -1.9661    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1194   -1.7439    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 34  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 36  1  0  0  0  0
-  4 17  2  0  0  0  0
-  5 18  2  0  0  0  0
-  6 21  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 37  1  0  0  0  0
-  8 13  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 19  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 25  1  0  0  0  0
- 10 29  2  0  0  0  0
- 11 27  1  0  0  0  0
- 11 31  1  0  0  0  0
- 11 53  1  0  0  0  0
- 12 27  2  0  0  0  0
- 12 29  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 46  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 47  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 55  1  0  0  0  0
- 30 56  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 57  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 36  1  0  0  0  0
- 35 58  1  0  0  0  0
- 37 59  1  0  0  0  0
- 37 60  1  0  0  0  0
- 37 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24883334
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-17
-14
-7
-15
-12
-9
-20
-21
-2
-19
-18
-4
-11
-13
-8
-6
-10
-5
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.62
-11 -0.6
-12 -0.62
-13 0.36
-16 0.3
-17 0.57
-18 0.62
-19 0.12
-2 -0.19
-20 -0.14
-21 0.08
-22 -0.15
-24 -0.15
-25 0.31
-26 -0.3
-27 0.41
-28 0.28
-29 0.47
-3 -0.19
-30 0.28
-31 0.1
-32 0.19
-33 -0.15
-34 0.18
-35 -0.15
-36 0.19
-37 0.28
-4 -0.57
-45 0.37
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.57
-50 0.15
-53 0.4
-54 0.15
-57 0.15
-58 0.15
-6 -0.36
-7 -0.56
-8 -0.66
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 11 donor
-1 26 hydrophobe
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 9 donor
-3 10 12 29 cation
-3 11 12 27 cation
-5 8 13 14 15 16 rings
-6 10 12 23 25 27 29 rings
-6 19 21 22 23 24 25 rings
-6 31 32 33 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017BB08600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.4587
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18338516322479611951
-12788726 201 18192434288916708158
-14028597 1 17241035596101630379
-14040221 97 18260270767579171445
-14294032 229 18270395139246253678
-14394314 77 17903081375537959005
-14849402 71 17908425758274449882
-15347590 135 18041562554633506107
-21033648 29 17245832546153063301
-21796203 349 17394760678844577283
-22122407 14 17190949255275383233
-23398203 216 18125729993587732697
-24771293 8 18269844263063222443
-469060 322 18264223550392942979
-6004065 56 18048880985986152531
-9961470 85 18194677060424579964
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-700.38
-14.8
-7.87
-1.96
-17.62
-0.88
-0.17
-7.97
-5.04
--8.14
-1.55
--1.7
-3.04
-0.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1504.371
-
-> <PUBCHEM_SHAPE_VOLUME>
-387.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL571040.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL571040.sdf
deleted file mode 100644
index 7d11a7e281f0729c68aeac54774df8c1b7750d0f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL571040.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-24883287
-  -OEChem-10062122033D
-
- 61 64  0     1  0  0  0  0  0999 V2000
-    6.3557    3.5222   -0.7566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.0808    1.8492   -1.6265 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8764    1.5562   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2147    2.2404    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7124   -3.1966   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8821   -2.2178    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1017    2.9411   -0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0937   -0.4553   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8938   -4.3178   -0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0074   -0.3408   -0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5912   -2.6077   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2444    1.6157   -0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5856    1.8752   -2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9007    3.2070   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0431    3.9711   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9249    0.9193   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1669    3.1409    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0863   -1.4373   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1758    4.5419    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4137   -2.7855   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2488   -1.0496   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2563   -2.0182   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4059   -3.7428   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9382   -3.3829   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2378    4.7848    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6094   -1.6978   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2145   -3.9010    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1681   -3.8796   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6967   -3.6142    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0980    0.3634    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6217    1.4643   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6575   -0.0397    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7047    2.1621    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7404    0.6582    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2641    1.7590    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2587   -1.8874    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0373    1.0663   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6701    1.9943   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2554    1.0826   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8409    3.0411   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3462    3.7376   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2059    4.6522   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9817    4.5353   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0421   -0.8229   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1399    5.3675    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5466   -0.0147   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6715   -4.7970   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2484    5.8102    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2791    4.0053    3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0514   -4.9744    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6950   -3.5759    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5446    0.1584   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9331   -4.6376    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1045   -4.1687    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2218   -3.9153   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2592   -0.8848    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1739    0.3465    2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1076    2.2935    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3408   -0.8078    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7023   -2.3966    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7981   -2.1521    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 17  2  0  0  0  0
-  5 20  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 29  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 44  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 28  2  0  0  0  0
- 10 26  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 52  1  0  0  0  0
- 11 26  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 43  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 21  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 45  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 46  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 26  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 47  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 50  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 54  1  0  0  0  0
- 29 55  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 56  1  0  0  0  0
- 33 35  2  0  0  0  0
- 34 35  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 36 60  1  0  0  0  0
- 36 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-24883287
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-16
-2
-6
-11
-10
-8
-3
-13
-17
-12
-18
-15
-9
-4
-14
-7
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.18
-10 -0.6
-11 -0.62
-12 0.36
-15 0.3
-16 0.57
-17 0.62
-18 0.12
-19 -0.14
-2 -0.19
-20 0.08
-21 -0.15
-23 -0.15
-24 0.31
-25 -0.3
-26 0.41
-27 0.28
-28 0.47
-29 0.28
-3 -0.57
-30 0.1
-31 0.19
-32 -0.15
-33 0.18
-34 -0.15
-35 -0.15
-36 0.28
-4 -0.57
-44 0.37
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.36
-52 0.4
-53 0.15
-56 0.15
-57 0.15
-58 0.15
-6 -0.56
-7 -0.66
-8 -0.55
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 25 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 8 donor
-3 10 11 26 cation
-3 9 11 28 cation
-5 7 12 13 14 15 rings
-6 18 20 21 22 23 24 rings
-6 30 31 32 33 34 35 rings
-6 9 11 22 24 26 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-017BB05700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-126.2741
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.147
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-102385 1 18338796715203659310
-11059048 146 18341899567614283332
-12788726 201 18192712478322493582
-12925494 130 18339355241318711816
-14028597 1 17241032306114509619
-14040221 97 18260268585646133789
-14394314 77 17831301966420958157
-14849402 71 18052261691971725530
-21033648 144 18192424165219615660
-21033648 29 17390227022951257533
-21796203 349 17250081458272531947
-22122407 14 17335908885445409593
-23398203 216 18198067980202053945
-24771293 8 18269844284453682339
-4394409 98 13657837577385865638
-469060 322 18264221368480952337
-59025328 239 10739583797450890633
-6004065 56 17977102684954967795
-653340 110 18411989056679968923
-9961470 85 18195801873752234280
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-687.08
-14.05
-7.93
-1.94
-15.01
-0.52
-0.24
-7.9
-4.31
--7.21
-1.52
--1.86
-3.02
-0.34
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1472.787
-
-> <PUBCHEM_SHAPE_VOLUME>
-380.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL57347.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL57347.sdf
deleted file mode 100644
index 5ee39fbebd6188dc652cee1c459a63555ddf5143..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL57347.sdf
+++ /dev/null
@@ -1,381 +0,0 @@
-5328149
-  -OEChem-10062122033D
-
- 71 74  0     0  0  0  0  0  0999 V2000
-   -3.7325    0.8686   -2.8072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1073    0.7990    2.6596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    0.2146   -2.1055    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1940    0.3083   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0399   -2.5719   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9696    3.9145    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7058   -3.3835    0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3341    2.2676    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7609    4.6066    0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8989   -1.0869    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2906    0.6232    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3291   -0.4841    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3885   -0.4779   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8460   -1.7851    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9056   -1.7797   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6555    1.5485   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5256    2.5797   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5773   -3.8109    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0321    2.9392    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0520   -4.6716    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6271    3.5846    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2677   -4.8124    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1091   -5.7784   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0943   -4.7740   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0457    1.9197    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9453    2.9068    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6326    1.1942    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5989    0.2838    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0092   -2.1724    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2944    2.5354    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5265    4.2344    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0233    0.8050   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6109    0.6328   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7759    0.6022    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9509    0.2578   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1160    0.2273    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7035    0.0550   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8851    0.0868    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0260   -0.7139   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4988    0.0787   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9620   -0.7129   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7253   -2.3636    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2724   -1.5531    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3489   -2.3543   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2080   -1.5474    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4797    1.9819   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0441    1.3801   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6922    2.2385   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9007    3.4895   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4286   -4.4200    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0138   -4.4151   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9360   -3.6246    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7234    2.0562    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8637    3.3825    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2065    4.8997    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5763   -4.1204    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9142   -4.6359    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1466   -5.8230    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8147   -5.7180    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6933   -5.6948   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6501   -6.7729   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3296   -5.7828   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6142   -4.5686   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7524   -4.0841   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7186   -3.3511   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0657    3.3022    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8801   -1.3392   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2361    5.0554    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4249    0.1191   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7173    0.0649    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7469   -0.2370   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 34  1  0  0  0  0
-  3 29  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 55  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 29  1  0  0  0  0
-  7 65  1  0  0  0  0
-  8 21  2  0  0  0  0
-  8 25  1  0  0  0  0
-  9 21  1  0  0  0  0
-  9 31  2  0  0  0  0
- 10 28  1  0  0  0  0
- 10 29  1  0  0  0  0
- 10 67  1  0  0  0  0
- 11 25  2  0  0  0  0
- 11 28  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 15 45  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 46  1  0  0  0  0
- 16 47  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 48  1  0  0  0  0
- 17 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 18 51  1  0  0  0  0
- 18 52  1  0  0  0  0
- 19 53  1  0  0  0  0
- 19 54  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  1  0  0  0  0
- 22 56  1  0  0  0  0
- 22 57  1  0  0  0  0
- 22 58  1  0  0  0  0
- 23 59  1  0  0  0  0
- 23 60  1  0  0  0  0
- 23 61  1  0  0  0  0
- 24 62  1  0  0  0  0
- 24 63  1  0  0  0  0
- 24 64  1  0  0  0  0
- 25 26  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 31  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 30  1  0  0  0  0
- 27 32  1  0  0  0  0
- 30 66  1  0  0  0  0
- 31 68  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 34  1  0  0  0  0
- 33 35  1  0  0  0  0
- 34 36  2  0  0  0  0
- 35 37  2  0  0  0  0
- 35 69  1  0  0  0  0
- 36 37  1  0  0  0  0
- 36 70  1  0  0  0  0
- 37 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328149
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-32
-38
-69
-48
-43
-58
-36
-35
-9
-61
-39
-53
-64
-18
-45
-19
-44
-49
-8
-67
-54
-55
-41
-13
-31
-51
-66
-46
-3
-29
-57
-63
-22
-50
-16
-62
-33
-28
-68
-52
-30
-59
-20
-12
-23
-65
-17
-37
-25
-6
-34
-11
-56
-7
-5
-24
-15
-14
-2
-40
-4
-21
-26
-47
-42
-10
-27
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.18
-10 -0.55
-11 -0.62
-12 0.27
-13 0.27
-14 0.27
-15 0.27
-16 0.27
-18 0.27
-19 0.37
-2 -0.18
-20 0.3
-21 0.72
-25 0.62
-28 0.43
-29 0.69
-3 -0.57
-30 -0.15
-31 0.16
-33 0.18
-34 0.18
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.81
-5 -0.81
-55 0.4
-6 -0.87
-65 0.37
-66 0.15
-67 0.37
-68 0.15
-69 0.15
-7 -0.73
-70 0.15
-71 0.15
-8 -0.62
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-11.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 10 donor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 donor
-1 7 donor
-1 9 acceptor
-4 20 22 23 24 hydrophobe
-4 6 8 9 21 cation
-6 11 25 26 27 28 30 rings
-6 32 33 34 35 36 37 rings
-6 4 5 12 13 14 15 rings
-6 8 9 21 25 26 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514D1500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-105.7609
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.059
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10254770 206 18263907883788815674
-1100329 8 18410855494488212082
-11991303 11 18042404814936601727
-12440605 4 18051700145961395099
-1361 2 18411982425582838298
-13911987 19 18335413518298662391
-14040222 275 18127715746327244422
-14725015 67 18268422448092983424
-14784336 7 17916862551539294889
-14790565 3 18339933610368645929
-15320467 1 18410857625509564986
-15483637 11 18122063379838429382
-15927050 60 18267304429092309299
-16112460 7 18343308067235319497
-16628084 112 18336824178383869004
-19301676 85 18411418414878535758
-19319366 153 17894344463181697266
-19958102 18 18192699262692040397
-20764821 26 18338513153393977782
-20775438 99 17910920807481281342
-23559900 14 18197776815821892752
-3178227 256 18337968830914166827
-3383291 50 18410571769386579482
-3729539 64 18408318878487690037
-4073 2 18053663869771635064
-4394409 98 17972852810297880428
-463206 1 18339927125368825516
-6201320 77 17244182299390408161
-6371009 1 18193546784294046830
-6669772 16 18337946904446977588
-9961470 85 18270388529349295776
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-719.46
-14.56
-7.71
-1.48
-5.83
-7.99
-0.21
--0.72
-1.13
-3.87
--0.95
--2.04
--0.07
--0.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1511.904
-
-> <PUBCHEM_SHAPE_VOLUME>
-408.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL57366.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL57366.sdf
deleted file mode 100644
index e10ced68885bca7dc1cdd0c087c8b15af2160764..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL57366.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-5328112
-  -OEChem-10062122033D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-   -0.1230    2.2083   -2.7404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1239    2.2075    2.7407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3168   -2.7296    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2097   -1.4039   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1597   -0.3873   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0244   -1.2582   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1535   -2.1686   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1178   -0.7753    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3040   -3.1093    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1711   -2.4914   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5907   -1.9127   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9596   -3.3473   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9663   -3.3486    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8306   -1.6134   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6916    1.1343    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2366   -0.1618   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1836    2.2875    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0640    1.3116    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9072    0.1907    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3546   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6096    2.8493   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6102    2.8487    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2965    0.2879    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4531    3.9602   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4537    3.9596    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8751    4.5153    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4866   -1.9579    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7618   -1.2852    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3466   -2.7058   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7609   -1.2851   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7445   -4.1082   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0052   -3.8817   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9949   -2.7330   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0104   -3.8801    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7499   -4.1113    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0083   -2.7348    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5538   -0.4484   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7554    0.4351   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4927    2.3121    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7984    1.2509    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7915    4.4061   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7926    4.4051    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5320    5.3803    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8741   -4.0239    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3093   -3.0052    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 10  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  2  0  0  0  0
-  7 20  1  0  0  0  0
-  7 27  2  0  0  0  0
-  8 23  2  0  0  0  0
-  8 27  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 44  1  0  0  0  0
-  9 45  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 21 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5328112
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.18
-10 0.3
-14 0.69
-16 0.43
-18 -0.15
-2 -0.18
-20 0.62
-21 0.18
-22 0.18
-23 0.16
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.72
-3 -0.57
-37 0.37
-38 0.37
-39 0.15
-4 -0.73
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.4
-45 0.4
-5 -0.55
-6 -0.62
-7 -0.62
-8 -0.62
-9 -0.9
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 8 acceptor
-1 9 donor
-4 10 11 12 13 hydrophobe
-4 7 8 9 27 cation
-6 17 21 22 24 25 26 rings
-6 6 15 16 18 19 20 rings
-6 7 8 19 20 23 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-24
-
-> <PUBCHEM_CONFORMER_ID>
-00514CF000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.8506
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.836
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338517418782111138
-10411042 1 18410856594063546022
-10688039 33 18335422382662702983
-11045515 52 18409728499691646187
-12166972 35 18128538365776946787
-12549972 3 17700666516588141202
-12788726 201 18334852818881990306
-13004483 165 18411975879826007626
-13052359 8 18122905317818492512
-13134695 92 18196932395175191383
-13140716 1 18411987953110692307
-13540713 4 18129935669167613762
-13540713 5 18115596938003335246
-13631057 29 18411419510468988650
-13690498 29 18270698471812622582
-138480 1 15600327427009754657
-13911987 19 17538589977196948428
-13955234 65 17618511316929986427
-14790565 3 17256529046018477316
-14866123 147 18122064204350909251
-15042514 8 18410859815647032195
-15420108 30 17262980959170575896
-15927050 60 17690000033385182798
-16988056 13 18049142652525377333
-17138139 8 17550622731677160805
-17868525 174 18268152153226939145
-17980427 26 17266930383236201797
-18335252 114 18339066191164780431
-20642791 178 17252866564496808964
-21033648 144 18122612865918418364
-21049683 271 17900831748798195660
-21120745 212 18266484103376948780
-21133410 127 17176289948559065197
-21478907 32 18410292488795135402
-21641784 216 18188506751862420964
-22033318 11 17909031795877960443
-2255824 54 17690843784215555975
-23419403 2 17702925028845288433
-23558518 356 18261962825917070362
-23559900 14 17975406129996766699
-283562 15 18335419054495844874
-3380486 145 17839989117840127244
-3383291 50 16753250112960630930
-3886686 26 17614808874843212426
-4409770 3 18266455396031325957
-5104073 3 18196359331381358274
-59755656 520 17765714616318962668
-6443956 14 18193276523001815669
-7164475 11 18408326575453764668
-81228 2 18187087239195443144
-9925002 15 18116174215008048036
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.63
-8.82
-6.32
-1.59
-0.07
-4.6
-0
--14.7
-0
--3.71
-0
--0.62
-1.76
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1121.163
-
-> <PUBCHEM_SHAPE_VOLUME>
-292.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL574588.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL574588.sdf
deleted file mode 100644
index cadaf88e3682fd0528e0a4f6698729a66d7f970a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL574588.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-45482700
-  -OEChem-10062122033D
-
- 40 43  0     1  0  0  0  0  0999 V2000
-    5.6291   -1.5844   -0.1088 S   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.4670    3.8033    0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8426   -1.9374   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8557   -2.0634    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6530    1.5524    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7248    1.8956    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3433    2.7597    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7916    0.4308    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3919    0.3567   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8931    1.0670   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7822    3.2698    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7329    2.8653    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4476    1.6640    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5658   -0.7874   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8020    1.1800   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1216    0.1470    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1676   -0.5471   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9392    0.3730   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2588   -0.6601    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9133   -1.0640   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7381   -2.9595   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0252   -2.4747   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1756   -4.3168   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9138   -2.9698   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8611   -0.5902   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5898    3.9885    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2342    3.8255    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5337    1.7254    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6402    1.8874   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4258    0.0459    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6376    0.4716   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4116   -1.3723    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7260   -0.3519    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9324   -3.0619   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5657   -4.4564   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5444   -4.4946    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9670   -5.0728   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0411   -3.3628   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6298   -2.6350   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6688   -3.7552   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1 17  1  0  0  0  0
-  1 24  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  8 14  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45482700
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-34
-39
-30
-10
-25
-21
-9
-6
-12
-18
-26
-23
-29
-8
-15
-19
-16
-13
-31
-7
-22
-11
-4
-14
-28
-36
-17
-38
-35
-33
-3
-20
-37
-40
-27
-2
-24
-32
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.24
-10 0.05
-11 -0.01
-12 -0.15
-13 -0.15
-14 0.09
-15 -0.15
-16 -0.15
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.28
-20 -0.15
-21 -0.04
-22 -0.15
-23 0.18
-24 0.19
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.28
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.5
-6 -0.05
-7 0.14
-8 0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-5 2 5 6 7 11 rings
-5 3 14 20 21 22 rings
-6 10 15 16 17 18 19 rings
-6 5 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02B602CC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-48.7109
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18338798905636103138
-10622 236 17751343011681249410
-10693767 8 17912064351974405023
-11315621 246 18264779749216989814
-11796584 16 18195807367510732386
-11963148 33 18121769793639428658
-12107183 9 18270135612269226987
-12553582 1 18337387253344768987
-12760667 363 18342173375989507159
-12969540 37 17976819010410942333
-12990986 174 18411135827314715338
-13140716 1 18343301461592325857
-13533116 47 17837210747148131363
-14117953 113 18341612590884550975
-14790565 3 17979079284728553905
-14844126 61 18336544911141343257
-14863182 85 17328024781298834445
-14866123 147 18340493275320425721
-15042514 8 18339928112836776653
-15250474 111 18261389984722824106
-15320467 1 18411139138587821030
-15352361 1 18411138069039821503
-15927050 60 17765713525919509101
-16120349 21 18341626876024385529
-16760501 71 9257567944434047290
-17492 89 17979073009696574547
-17909252 39 18267592479927421864
-20291156 8 18338516468855743533
-20403669 9 18342463681208118351
-20775438 99 17546146967422014315
-221490 88 17903643221969322777
-22950370 63 18338525226051291557
-23379529 103 18341341002664086102
-23559900 14 18267574883636723137
-3004659 81 18113332033284314454
-316301 35 18412258476084153090
-325973 47 18193560205608696978
-335352 9 18410572882331650853
-3421961 26 18197216060268991017
-3882209 13 17407076291539607142
-397830 11 18200574944871783170
-44062 13 18335138657397422997
-4435113 14 17415018863191202846
-463206 1 18334861657497599283
-5104073 3 18202284710104888296
-5486654 36 18336274500433247937
-56633871 153 18341622572415206219
-613672 6 18267561658983850339
-70251023 43 18191593158300248161
-7970288 3 18339642342703268839
-88748 71 18191028009318588531
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-480.15
-12.19
-4.99
-0.89
-8
-1.08
--0.03
-13.61
-0.1
--3.76
-0.25
-1.1
-0.19
--0.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1059.187
-
-> <PUBCHEM_SHAPE_VOLUME>
-264.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL574613.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL574613.sdf
deleted file mode 100644
index 2a20a2be0b8b58355e4c8b64478107c3c303d33c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL574613.sdf
+++ /dev/null
@@ -1,284 +0,0 @@
-45482750
-  -OEChem-10062122033D
-
- 43 46  0     1  0  0  0  0  0999 V2000
-    5.5252   -0.7479    0.1069 S   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.1864    3.8512   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8389   -2.1384    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7732   -1.1454    1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0945    1.5942   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2306    2.1041   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9278    2.7078   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4918    1.4251    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6810    0.3166   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0790    0.2183   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1188    3.4751   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3198    2.6419   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8816    1.3617   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6978   -1.0859   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4062    1.6119   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8053    0.5770    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9473    0.1022    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6340    0.9505   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0330   -0.0846    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0011   -1.5259   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6020   -3.2629    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9389   -2.9397   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0081   -2.2427   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8771   -4.5411    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1524   -3.2230   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0378   -0.5581    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8319    4.2876   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9352    3.5334   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9669    1.2893   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1796    2.2649   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1064    0.4203    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3357    1.1049   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2514   -0.7436    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8951   -0.9189   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6405   -1.9472   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1864   -2.7122   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7671   -3.6340   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2320   -4.6360   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2514   -4.6089    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5698   -5.3884    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8201   -4.1107   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5329   -3.5481    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9852   -2.7752   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  4  2  0  0  0  0
-  1 17  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 21  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 15  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 26  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 27  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 20  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 24  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 25 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45482750
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-16
-6
-11
-8
-12
-2
-17
-9
-5
-4
-18
-10
-3
-7
-15
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 0.24
-10 0.05
-11 -0.01
-12 -0.15
-13 -0.15
-14 0.09
-15 -0.15
-16 -0.15
-17 0.06
-18 -0.15
-19 -0.15
-2 -0.28
-20 -0.15
-21 -0.04
-22 -0.15
-23 0.19
-24 0.18
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.28
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-37 0.15
-4 -0.5
-6 -0.05
-7 0.14
-8 0.05
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-5 2 5 6 7 11 rings
-5 3 14 20 21 22 rings
-6 5 7 9 10 12 13 rings
-6 8 15 16 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02B602FE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-46.6607
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 17823115862182534282
-10693767 8 17912066559555959647
-10940486 97 18117856399601184724
-11186622 123 18262796242851804474
-11315621 246 18263085414593687998
-117089 54 18339092569762584030
-11796584 16 18267018363328023560
-12107183 9 18269291217461979307
-12553582 1 18264765644322830171
-12643181 29 18265893554158653958
-12969540 37 17832422373307599101
-12990986 174 18410571807756012928
-14251751 18 18341898446595897958
-14444916 359 17837225783153180529
-14863182 85 17111006496376434893
-14866123 147 18412832361535967513
-15042514 8 18411421683295510333
-15142526 21 9043347890396996064
-15250474 111 18116425952221784770
-15320467 1 17473827221407269958
-15352361 1 18338516455728125095
-15439362 3 16894826546099988429
-15510800 12 17773324439690897886
-15927050 60 17981321189158193453
-16120349 21 18341062839486436347
-17492 89 18411140225788312772
-17627616 140 17972312911160598083
-17909252 39 18267309922608637008
-19301676 85 18338792433691328551
-19958102 18 18118675518114198236
-20775438 99 17257353671413248971
-21307412 95 18340762629451054061
-21585480 29 17629460146419368438
-23379529 103 18412269432530219070
-23559900 14 18339913896374103985
-2835820 90 17557447404740945942
-3004659 81 18040708220722463778
-316301 35 18339637962004730552
-325973 47 18048882093407193962
-335352 9 18410008863020972181
-3383291 50 18411133607370693459
-3421961 26 18124314075887568289
-3882209 13 17262679658557014862
-397830 11 18200012024924987280
-44062 13 18337956692503112126
-4435113 14 17630063563591648350
-463206 1 18262238940368764923
-5104073 3 18273213118739037952
-56633871 153 18268719479705348331
-613672 6 18195220390750543519
-70251023 43 18047759475345027745
-7970288 3 18339642377084028303
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-500.73
-13.22
-5.36
-0.92
-12.84
-2.54
--0.11
-14.46
-0.46
--4.59
-0.6
-1.22
-0.11
-0.53
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1096.949
-
-> <PUBCHEM_SHAPE_VOLUME>
-276.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL574646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL574646.sdf
deleted file mode 100644
index 05fee24496ddc1035c03d50f66f6765c925dd05a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL574646.sdf
+++ /dev/null
@@ -1,255 +0,0 @@
-16079040
-  -OEChem-10062122033D
-
- 36 38  0     0  0  0  0  0  0999 V2000
-    0.0007   -2.1919   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0033    1.5670    0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1413    0.5896   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4346   -0.8548    0.9918 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2009    1.1971    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1908    1.2035   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2668   -0.2761   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2624   -0.2695   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0011   -1.0295   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4204   -0.9595   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4195   -0.9469   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7555   -0.3900   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7532   -0.3703   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5341   -0.8632    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2383    0.6090   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7893   -0.2945    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5044    1.1243   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3674    1.1184   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6615   -0.3298    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2214    0.7158    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2361    0.6513    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2373    1.7548   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0554    1.5283    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0454    1.5397    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2165    1.7625   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0055    2.5745    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4285   -2.0358   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4351   -2.0233   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1896   -1.6517    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6694    0.9705   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4295   -0.6377    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9210    1.8916   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6570    1.9030   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1911   -0.7324    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1959    1.1737    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2250    1.0381    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2  5  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 18  2  0  0  0  0
-  4 13  1  0  0  0  0
-  4 19  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 29  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 21  2  0  0  0  0
- 17 32  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 35  1  0  0  0  0
- 21 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-16079040
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-7
-3
-6
-8
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 -0.18
-11 -0.18
-12 0.34
-13 0.34
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 -0.9
-20 -0.15
-21 -0.15
-26 0.36
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-5 0.41
-6 0.41
-7 -0.12
-8 -0.12
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-6 2 5 6 7 8 9 rings
-6 3 12 14 16 18 20 rings
-6 4 13 15 17 19 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00F558C000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-61.7839
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.597
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18261116296167866939
-10906281 52 18272105897433299157
-11089746 13 16702015391897312570
-11287383 113 17312825995612185572
-11646440 116 17561092431609279507
-12166972 35 13406796618917979590
-12236239 1 18186518817653880326
-12507557 5 18272093812165429313
-12516196 113 17561082514276870881
-12596602 18 17676488354039362344
-12616971 3 18260542359878175742
-12788726 201 18272653398489915648
-13533116 47 17458339707345624818
-13631057 29 17702933868922134015
-13668630 136 11025797587150688489
-14251764 18 18408888451870999211
-14528608 73 14405183971574335958
-15081414 286 18060149708031264044
-15142383 8 17749663017589374940
-15348495 7 17603590776083232640
-1601671 61 18272369776060873502
-17844677 252 17022625260158383309
-20281389 69 18186518800242312069
-21150785 3 15985097531404988029
-21267235 1 18334014957220704434
-22224240 67 18272371988507542811
-22956985 138 10738931684045912032
-23198884 109 15051736387104582679
-23402539 116 18059567018555824230
-23536379 177 17167860854898937209
-23569943 247 16628580002532489006
-2767999 5 17989202646517684611
-293599 30 18272371983552945886
-29717793 49 10375879584598887706
-300161 21 17561361772960740575
-3004659 81 18041000618529027926
-34797466 226 14333405679201579729
-34934 24 18272646844248710094
-350125 39 18413390938242899969
-4072396 5 18341045238035613318
-4073 2 16588316028572542992
-4340502 62 17313104142232069306
-4463277 17 18412265046993972424
-5104073 3 18269270342950275426
-542803 24 18040434403867601350
-59755656 215 18271813363675970390
-7226269 152 18273215296318617929
-7495541 125 17749398104228103533
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-411.36
-16.34
-1.46
-1.05
-0.04
-0.07
-0.12
--2.92
-3.59
-0.07
--0.16
--0.07
-0.11
-0.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-891.514
-
-> <PUBCHEM_SHAPE_VOLUME>
-221.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL57553.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL57553.sdf
deleted file mode 100644
index 591f49e8d893331e5d2813e2b458f8e99c3a4e8d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL57553.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-9943194
-  -OEChem-10062122033D
-
- 33 35  0     0  0  0  0  0  0999 V2000
-   -1.8033    1.7425    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3429    0.7975   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0462    3.1843    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5285   -2.9705    0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5369   -1.3439    0.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6236    0.5969   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6767    1.0006   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4788   -0.1966   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4056    1.9163    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1726   -0.6136    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8860    0.6744   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9840   -1.7465    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2623    2.2481    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6974   -0.4586   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2464   -1.6689   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0156   -1.3285   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3891    3.3142    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7355   -0.2559    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8110   -2.4674   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0525   -2.4243   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3057    2.6217   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2140   -0.6965    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2488    1.6113   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3302    2.4235    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6802   -0.3982   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8880   -2.5446   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0436   -1.3504   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7559    4.3336    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1656    0.5717    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4712   -3.3600   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1166   -3.7921    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6124   -3.0291    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7114   -3.2861   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  9  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  7  2  0  0  0  0
-  2  9  1  0  0  0  0
-  3  9  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 31  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 18  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 23  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 24  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 25  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 27  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 30  1  0  0  0  0
- 20 33  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9943194
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-61
-65
-13
-46
-72
-17
-28
-12
-81
-35
-24
-45
-66
-40
-25
-47
-80
-69
-60
-4
-9
-3
-10
-27
-48
-70
-44
-62
-83
-26
-49
-64
-36
-59
-11
-2
-73
-18
-43
-19
-42
-32
-55
-50
-8
-14
-34
-54
-37
-31
-22
-79
-41
-7
-67
-20
-30
-76
-52
-16
-29
-15
-71
-82
-33
-39
-75
-21
-6
-78
-5
-38
-68
-85
-23
-84
-51
-77
-63
-86
-74
-56
-57
-58
-53
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.6
-10 -0.15
-11 -0.15
-12 0.1
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 -0.15
-2 -0.62
-20 0.16
-21 0.4
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.4
-32 0.4
-33 0.15
-4 -0.9
-5 -0.62
-6 0.1
-7 0.31
-9 0.72
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 donor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-4 1 2 3 9 cation
-6 2 3 7 9 13 17 rings
-6 5 8 16 18 19 20 rings
-6 6 10 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-0097B89A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-80.2065
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.671
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 17905048401982338219
-10693767 8 17983552360497891855
-1100329 8 16681191410598730291
-116883 192 18339644430067339420
-12107183 9 18271259205710222313
-12363563 72 18411427176178640014
-12506688 2 18341617039768880336
-12553582 1 18268170693814921550
-12596602 18 15194987375772937678
-12633257 1 18411710863411531283
-12839892 36 17835504299968112136
-13533116 47 18271526520089722915
-13544592 145 18260539027231454397
-138480 1 18411701023414998996
-14251705 54 18339084894554792266
-14790565 3 17403744341467694904
-14866123 147 17908707228913963129
-15352361 1 18411698751276851830
-15422964 175 18341890732602240084
-15635459 17 18265055910802300459
-15927050 60 17621596551285360212
-17492 89 18267583688198711415
-19141452 34 18127134061183060881
-19591789 44 17115517238370680313
-20261772 1 17846490431343042030
-20403669 9 18411419471039219343
-20645477 70 18264763432177243725
-21452121 199 18409163303649976008
-221490 88 18263649622186660058
-23559900 14 18338509845668279977
-3004659 81 18186520973553552150
-314173 41 18335422361171951370
-335352 9 18338515240811718853
-33824 294 18052257585450396537
-3421961 26 18341047501277656624
-4280585 95 18334571296834231426
-6433294 58 18193841667720961659
-7364860 26 18268147732925369688
-7987 15 18191611798115811235
-81228 2 17910974451570092624
-8809292 202 18336549313287674651
-9709674 26 18336263569635925595
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-386.69
-8.96
-3.81
-0.79
-2.88
-1.29
-0.02
--6.43
-0.48
--1.79
--0.21
-0.11
--0.3
-0.83
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-849.403
-
-> <PUBCHEM_SHAPE_VOLUME>
-202.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL576113.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL576113.sdf
deleted file mode 100644
index 95cc5a04b2ceaea81bc7ba9e86ce8157e03fa061..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL576113.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-44466196
-  -OEChem-10062122033D
-
- 41 42  0     0  0  0  0  0  0999 V2000
-   -4.4196   -2.2586   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1433   -0.1684   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4954    0.3590   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8930    0.5744   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7082   -0.3828   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5173   -0.7222    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2140    0.6885   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7795   -0.2579   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9586    0.4953    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2068   -0.1713    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7841   -1.5548    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4918    1.8452    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8304   -1.6483   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2392   -1.5716   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9263    1.8955    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0578   -2.3039   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3860    0.5817    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1077    2.6279    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3351    1.9722    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7644    1.2278   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8605    1.2254    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7915   -1.0732    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7110   -0.9684   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6099    0.0263    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7384   -1.4138    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1309    0.1252   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9199    1.0880   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5553    1.3645   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7388   -2.2624   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6840   -0.9413    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9101   -2.1424    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6188    2.4749    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9241    1.5324    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2386    2.5007   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0555   -2.2683   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0041    2.4673    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0804   -3.3876   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3615    0.1008    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0697    3.7104    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2544    2.5431    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2384   -3.2106   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 41  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 23  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 25  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 13  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 15  2  0  0  0  0
- 10 14  1  0  0  0  0
- 10 17  2  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 11 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44466196
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-11
-7
-18
-15
-17
-4
-24
-12
-27
-9
-19
-14
-8
-16
-20
-22
-2
-5
-3
-26
-23
-25
-13
-6
-21
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.53
-13 -0.15
-14 0.08
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.81
-28 0.4
-3 -0.87
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 0.27
-40 0.15
-41 0.45
-5 0.37
-6 0.27
-7 0.27
-8 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 cation
-1 3 cation
-1 3 donor
-6 8 9 10 13 14 16 rings
-6 9 10 15 17 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A6801400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.4675
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.472
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18270666624687677154
-10411042 1 18051977215145827567
-10493431 412 18198919019978043993
-10595046 47 18335702797415357828
-10912923 1 18113899368926664384
-11315181 36 18260546753603163548
-11405975 8 18409164390518872882
-12107183 9 17975409119140296778
-12236239 1 17967814942208017033
-12390115 104 17986128331014604441
-12596602 18 17675929802116647393
-12670546 56 18261387858534105670
-13073987 5 18335700572490514306
-13167823 11 18334573543044390890
-14420673 8 18121499055949524410
-14508225 48 18198048391420206189
-15042514 8 18338520858655659707
-15196674 1 18410293618745814270
-15250474 111 18335128809312408466
-17844677 252 18412270562306928432
-1813 80 16805894974742835750
-19489759 90 18131063805670690610
-20645477 56 18340494382678403645
-20645477 70 16486424187716923772
-21033648 29 17274812567647387552
-21065198 48 18334293184848575022
-21236236 1 18342176678813952927
-22224240 67 18270132215092865033
-2297311 6 18200327618135368646
-23175994 123 16845857905495412305
-23402539 116 18413383233445312061
-23557571 272 18130520702750672909
-23559900 14 18057613062351339958
-245318 6 16666286968498289516
-300161 21 18334571361206051884
-3004659 81 18409170979289011022
-34797466 226 17775013422531402572
-4073 2 18113625621013162858
-4214541 1 18410575076526948444
-5104073 3 18408603665152796088
-559249 180 18336823087868578330
-573450 72 18335977606275894538
-77779 3 18410012143906188718
-90127 26 18337686286353390512
-9709674 26 18341341036712763566
-9981440 41 18338239246144836179
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-375.18
-13.29
-2.61
-0.76
-17.62
-0.1
-0.03
-1.6
-1.21
--2.47
-0.13
-0.65
--0.04
--1.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-785.316
-
-> <PUBCHEM_SHAPE_VOLUME>
-214.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL576887.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL576887.sdf
deleted file mode 100644
index 44929c82fe1200ccacf82e4fcfedf8e426740819..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL576887.sdf
+++ /dev/null
@@ -1,308 +0,0 @@
-23401001
-  -OEChem-10062122033D
-
- 45 47  0     0  0  0  0  0  0999 V2000
-   -1.9513   -2.2457   -0.3069 S   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8230   -0.5201    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6381   -1.0446    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6605   -0.2904   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5043   -1.2290   -0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7122    1.1252    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7450   -3.0780   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5042   -0.7292   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6698   -1.4525    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8786    0.6235   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2166   -1.5972    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4231    0.4813   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2703   -0.1368    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5706    1.3336    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8045    1.1363    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4268    0.2330    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0646    2.7141    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8213   -0.9899   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8527    0.1029    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2892    3.5362   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2680   -1.1850   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8220    4.9257   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5933   -1.7135   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5739   -1.3335   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7184   -0.9001    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1003   -2.4394    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4598    1.1279   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9388    1.2740    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1468   -2.2893   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6514   -2.0328    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0103    1.4857   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3719   -0.0287   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4862    1.9646    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9318    2.7065    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3038    3.2314    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1999   -1.3922    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3492    3.6291   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9977    3.0243   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7824    4.8682    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1205    5.4822    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9711    5.4913   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4589    2.1023    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7169    0.9759    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9494   -3.6891   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6666   -3.4983   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 42  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 44  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23401001
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-22
-20
-19
-3
-18
-10
-16
-5
-26
-12
-15
-9
-27
-28
-13
-8
-14
-17
-2
-29
-30
-31
-6
-24
-11
-25
-21
-7
-4
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-11 0.37
-12 0.37
-13 0.41
-14 -0.14
-15 -0.15
-17 0.14
-18 0.3
-19 0.08
-2 -0.68
-21 -0.05
-23 0.71
-3 -0.57
-33 0.15
-36 0.4
-4 -0.84
-42 0.4
-43 0.4
-44 0.37
-45 0.37
-5 -0.57
-6 -0.88
-7 -0.8
-8 0.28
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 22 hydrophobe
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 13 cation
-5 1 16 18 19 21 rings
-6 4 8 9 10 11 12 rings
-6 5 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-0165122900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.5082
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18125982907659666330
-10411042 1 18339079414698898323
-10595046 47 18334579019533524258
-11045515 52 18187080685096637165
-11056379 131 18339649923509599382
-11265709 11 18410576214476887177
-12107183 9 17541372441752672754
-12166972 35 17822293538905570348
-12236239 1 18261112963785162398
-12403259 226 18342171180950398328
-12403260 363 18260551109101233700
-12516196 113 18338515351805771419
-12553582 1 18341037618521212591
-12788726 201 18334287639381379242
-13004483 165 18410567413856802053
-13140716 1 18342739632925490681
-13288520 33 18342177782140876815
-13583140 156 17773858836838215266
-138480 1 15528551303849145189
-13862211 1 18342175617519830615
-13955234 65 17618791696879583369
-14347332 77 18338800009859806710
-14508225 48 18340194276482008709
-15042514 8 18412547587486504443
-15196674 1 18412545431048762586
-16087824 20 18338516319471469701
-17349148 13 17894351073267629706
-17492 89 18266740186781636426
-17539 30 18339634556280742357
-1813 80 18271258221471432893
-19427546 20 18335986367904034188
-200 152 18333167280277798762
-20642791 105 18264761074140393824
-21029758 27 18339365270473419295
-21033648 29 12974178457832887398
-21033650 10 18120120324328474990
-21049683 271 18044665445092232397
-21267235 1 18411989091024207642
-21285901 2 17988095416997455591
-21426921 1 18338516331237623872
-21641784 216 18188224138366065948
-21792961 116 18186514389754017055
-22182313 1 18195501883408874377
-22950370 63 18411140281132796603
-2297311 6 18202010919341218494
-23366157 5 17759796344769112925
-23402539 116 18412824685511706567
-23557571 272 18202290190778082270
-23558518 356 18117848698286757922
-23559900 14 18122899000654946571
-23566358 27 17691686010576477199
-23598288 3 18196920090041348662
-266924 1 17896028863022643426
-283562 15 18335983077758287707
-3004659 81 18186798110671569270
-3178227 256 18265349451123439571
-335352 9 18412823612777535679
-34797466 226 17632305610124856076
-350125 39 18339362968192198424
-4409770 3 18263918844339619773
-5104073 3 18343585161356048754
-68521 5 18411139117006482509
-7164475 11 18336829697812184238
-77188 2 18338797952475623621
-8863177 126 17828212313637325235
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.52
-11.82
-4.05
-0.78
-12.23
-5.7
--0.02
--7.79
--0.31
--5.65
--0.45
-0.29
-0.1
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.05
-
-> <PUBCHEM_SHAPE_VOLUME>
-253
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL576989.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL576989.sdf
deleted file mode 100644
index ca69cd8d14b643b2386aceb478fed1e53571cd5d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL576989.sdf
+++ /dev/null
@@ -1,322 +0,0 @@
-23400934
-  -OEChem-10062122033D
-
- 45 47  0     1  0  0  0  0  0999 V2000
-    2.0305   -2.2113   -0.2936 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1350    1.1174    0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5973   -0.7212    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7048   -0.5712   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4893   -1.3621   -0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5532    1.2774    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8884   -2.8533   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9852    0.1957   -0.6135 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.5169    0.1469   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5231   -1.1736   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6179   -1.8448    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1739   -1.9081    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3292   -0.3227    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4050    1.2718    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9530    0.9812    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3354    0.2302    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8020    2.6855    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8164   -1.0330   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7667    0.1971    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9816    3.5082   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2704   -1.0618   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3525    4.9511   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6290   -1.4997   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5829    0.5886   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4295   -0.3686   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1610    1.1735   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5951   -1.8145   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5305   -1.0785    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6604   -1.2838    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9825   -2.8560    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5622   -2.3175    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0906   -2.5909   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6901    1.7628    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0012    3.1544    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6613    2.7453    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0793    1.1495    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7605    3.0635   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0560    3.4950   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5739    5.4393    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2942    5.0039    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4742    5.5154   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2336    2.2351    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5653    1.1974    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1429   -3.5245   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8401   -3.2016   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 36  1  0  0  0  0
-  3 23  2  0  0  0  0
-  4  9  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 13  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 42  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 44  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 34  1  0  0  0  0
- 17 35  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 37  1  0  0  0  0
- 20 38  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-23400934
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-33
-39
-9
-20
-17
-37
-35
-24
-6
-18
-27
-40
-19
-13
-30
-10
-32
-7
-26
-15
-23
-36
-29
-3
-28
-25
-8
-14
-38
-31
-11
-34
-22
-12
-4
-21
-16
-5
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.08
-12 0.37
-13 0.41
-14 -0.14
-15 -0.15
-17 0.14
-18 0.3
-19 0.08
-2 -0.68
-21 -0.05
-23 0.71
-3 -0.57
-33 0.15
-36 0.4
-4 -0.84
-42 0.4
-43 0.4
-44 0.37
-45 0.37
-5 -0.57
-6 -0.88
-7 -0.8
-8 0.28
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 22 hydrophobe
-1 3 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-3 4 5 13 cation
-5 1 16 18 19 21 rings
-6 4 8 9 10 11 12 rings
-6 5 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-016511E600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.6691
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.897
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338798918958919890
-10906281 52 18340506485959547242
-11045515 52 18188210896876429244
-12166972 35 18272932752126938345
-12236239 1 17346876741396247591
-12516196 113 18410853248510421054
-12788726 201 17971751073618530522
-13004483 165 18267011770268718714
-13134695 92 17846207899561776649
-13140716 1 17765710617751831248
-13590594 115 18337399240525451377
-138480 1 18410575123582100388
-13862211 1 18342170046926220118
-13955234 65 18122912185508388841
-14341114 176 18410859893304674715
-14508225 48 18339638928588955340
-14866123 147 17836932196036158739
-15042514 8 18123472678909146120
-15081414 286 18411417341004582700
-15196674 1 18412262852439751027
-15664445 248 18270700730801604076
-15788980 27 17917706899017297903
-15927050 60 17692816299997613212
-1601671 61 18411418422977346324
-16087824 20 18050289172613191381
-167882 2 18192433197816011180
-17492 89 18194682794659789043
-17844677 252 18412550933445187721
-17980427 23 17561091271926333673
-1813 80 18201733833419976172
-18785283 64 18118119409917383596
-200 152 17989483000740429339
-20286276 3 18192717963048725035
-20645477 70 18272087192851264559
-20739085 24 18342187660702535040
-21033648 29 17703208655890439947
-21049683 271 18188782763340206276
-21065198 57 18337953510534018291
-21267235 1 18341900670756162278
-21279426 13 18337952281804028679
-21478907 32 18194399983720752914
-21641784 216 18116732733151104724
-21709351 56 18411691111220914839
-221357 26 18409157806307634453
-221490 88 18263931110333434067
-22182313 1 18266996454341780428
-23175994 123 18409167697242894015
-23366157 5 17972029503352781288
-23402539 116 18272646801367433327
-23557571 272 18198345044289036284
-23559900 14 18337101354630845203
-23566358 27 18195241350644830535
-283562 15 18192995924789387722
-3004659 81 18186522077719213486
-314173 41 18409167709837918282
-335352 9 18411699847084096445
-3421961 26 18341047501583488440
-4214541 1 18410855460909130435
-458136 41 17906180907480544337
-5104073 3 18412825793892993867
-6287921 2 17898572244314562341
-6443956 14 18409731772398872340
-7164475 11 18193280685495077694
-7364860 26 18266458900160559373
-7495541 125 18261115213741396567
-77188 2 18410856547298875868
-8863177 126 18042699475547820819
-9709674 26 18263926716882778507
-9971528 1 18341604936482507408
-9981440 41 17473818906144370024
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-445.52
-11.09
-4.1
-0.79
-6.56
-5.87
-0.03
--7.37
-0.3
--4.03
-0.4
-0.36
-0.08
-0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.133
-
-> <PUBCHEM_SHAPE_VOLUME>
-253.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL578061.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL578061.sdf
deleted file mode 100644
index 4a12931b812ca1a262892c213530c91f919c997a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL578061.sdf
+++ /dev/null
@@ -1,306 +0,0 @@
-948954
-  -OEChem-10062122033D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -2.2837    1.1806    0.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4121    1.1960   -0.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0819    1.1664    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2540    3.2325   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7124   -0.1280    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0753    1.8664    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7329   -0.1671    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1889    1.8997   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9948   -0.5430    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8545   -1.0067   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1369    3.2380    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8352   -0.6999   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9506   -0.9910    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4193   -1.8369    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2791   -2.3004   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0678    3.8730   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1538   -2.0507   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2693   -2.3418    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5614   -2.7155   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3709   -2.8715    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9853    1.7409    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1844    1.7807   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6740    0.1312    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8604   -0.7306   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0663    3.7931    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4533   -0.0713   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1118   -0.6135    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4179   -2.1601    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6138   -2.9831   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1139    4.9468   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0118   -2.4634   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6656   -2.9793    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8924   -3.7224   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6202   -3.9229    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1  6  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3  6  2  0  0  0  0
-  3  8  1  0  0  0  0
-  4  8  2  0  0  0  0
-  4 16  1  0  0  0  0
-  5  9  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7 13  1  0  0  0  0
-  9 14  1  0  0  0  0
-  9 23  1  0  0  0  0
- 10 15  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 16  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 18  2  0  0  0  0
- 13 27  1  0  0  0  0
- 14 19  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-948954
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-46
-20
-68
-12
-67
-4
-51
-37
-72
-32
-24
-27
-2
-52
-10
-25
-43
-48
-59
-71
-75
-3
-38
-39
-22
-23
-15
-45
-29
-76
-61
-40
-44
-53
-47
-18
-49
-36
-28
-70
-55
-42
-54
-41
-30
-63
-64
-26
-65
-74
-73
-31
-17
-19
-62
-56
-21
-57
-60
-66
-69
-14
-58
-50
-33
-13
-9
-6
-34
-11
-7
-8
-5
-35
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.6
-10 -0.15
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 0.16
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.6
-20 -0.15
-21 0.4
-22 0.4
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.62
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.62
-5 0.1
-6 0.41
-7 0.1
-8 0.72
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 1 donor
-1 2 donor
-4 2 3 4 8 cation
-6 3 4 6 8 11 16 rings
-6 5 9 10 14 15 19 rings
-6 7 12 13 17 18 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-9
-
-> <PUBCHEM_CONFORMER_ID>
-000E7ADA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.0473
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.446
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18050290271707399230
-12107183 9 18341910575994622307
-12403259 327 14979963596274177279
-12553582 1 18410288107870633635
-12788726 201 18117561729972912706
-12990986 174 18265889160401881042
-13533116 47 18053382391037767247
-13785724 45 18269575900405252239
-138480 1 14807975324440256509
-14178342 30 17624117704896643193
-14767858 380 18189354501439741564
-14790565 3 17762906459137556961
-14863182 85 18048599514871340332
-14866123 147 18052821339084740473
-15042514 8 18122348977904207233
-15352361 1 18411136930836642734
-16752209 62 17979337677948596165
-17818456 19 17988658389106078361
-19930381 70 17977102684632616883
-20291156 8 18411136930841833019
-20645477 70 17975120248251176263
-21634736 98 18334583395704460718
-2255824 54 17904481049487303325
-23184049 29 18339357474796709668
-23379529 103 18055928601900582510
-23728640 28 17761204419247065096
-238 59 17758677041568274227
-3091708 16 9282167880047918073
-3117164 225 18265917889997339323
-314173 41 18338240465424800951
-3421961 26 18339924938718489713
-59682541 52 17837455865284958303
-6443956 14 18336263560676797549
-7097593 13 18270120261496830831
-9709674 26 18119810463528348203
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-391.67
-7.82
-4.82
-0.82
-0.49
-3.57
--0.02
--8.25
-0.27
-0.05
-0.32
--0.12
--0.33
--0.7
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-850.442
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL578601.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL578601.sdf
deleted file mode 100644
index 1b1a968ee825237e541bf82f60350b629cce8d85..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL578601.sdf
+++ /dev/null
@@ -1,310 +0,0 @@
-10246246
-  -OEChem-10062122033D
-
- 46 48  0     0  0  0  0  0  0999 V2000
-   -1.9658    2.2469   -0.3038 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6551    1.0433    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6794    0.2889   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8944    0.5462    0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4884    1.2263   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7312   -1.1213    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7584    3.0836   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5266    0.7263   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6898    1.4483    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8985   -0.6325   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2366    1.5949    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4424   -0.4836   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2893    0.1369    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5898   -1.3344    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7855   -1.1394    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4446   -0.2326    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0855   -2.7146    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8376    0.9893   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8703   -0.1002    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3141   -3.5342   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2839    1.1884   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7860   -4.9451   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6085    1.7188   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5586    1.3346   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1079    2.4413    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7149    0.8890    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9351   -1.2793    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4652   -1.1414   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6676    2.0338    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1716    2.2851   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3956    0.0260   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0249   -1.4863   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4331    0.0216   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8933   -0.0206    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4633   -1.9728    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3230   -3.2327    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9511   -2.7089    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0563   -3.0420   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3862   -3.5903   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0468   -5.4809    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7324   -4.9277    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9409   -5.5077   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4791   -2.0986    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7356   -0.9707    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9617    3.6963   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6798    3.5023   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 23  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 33  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 13  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 43  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  1  0  0  0  0
- 15 35  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 36  1  0  0  0  0
- 17 37  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 40  1  0  0  0  0
- 22 41  1  0  0  0  0
- 22 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10246246
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-20
-26
-27
-28
-3
-17
-15
-7
-19
-10
-8
-13
-24
-4
-6
-29
-12
-25
-21
-14
-22
-23
-5
-11
-18
-16
-2
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.08
-11 0.37
-12 0.37
-13 0.41
-14 -0.14
-15 -0.15
-17 0.14
-18 0.3
-19 0.08
-2 -0.57
-21 -0.05
-23 0.71
-3 -0.84
-33 0.36
-34 0.36
-35 0.15
-4 -0.99
-43 0.4
-44 0.4
-45 0.37
-46 0.37
-5 -0.57
-6 -0.88
-7 -0.8
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 22 hydrophobe
-1 4 cation
-1 4 donor
-1 6 cation
-1 6 donor
-1 7 donor
-3 3 5 13 cation
-5 1 16 18 19 21 rings
-6 3 8 9 10 11 12 rings
-6 5 13 14 15 16 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-009C586600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-53.2283
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.896
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18268694152525108928
-10411042 1 17761212515562059547
-11796584 16 18412546514530930314
-12236239 1 17313105267988189008
-12293681 160 17917427571408191497
-12390115 104 18341345396194161745
-12403259 415 18343301496178540944
-12788726 201 18191012615818605811
-12969540 114 18335687313699794029
-13140716 1 17830742311060984811
-13540713 4 17681844999741303269
-13544592 145 18342187622401244422
-13583140 156 17702945988955156914
-138480 1 17402048894869427847
-14508225 48 17980750864324269759
-14790565 3 18267024964202510777
-15042514 8 18192999450889433619
-15131766 46 15215013984093951838
-15196674 1 18408887321630033488
-15927050 60 18411134718997836590
-16087824 20 18409445900757518791
-17539 30 18125715931775387975
-17980427 23 17458357342301935677
-19141452 34 18409167740329639068
-200 152 16917066633586145456
-20645477 56 18409450288832136048
-20645477 70 17274550824145963342
-21033648 29 18341602707421407153
-21065198 57 18339643447089495448
-21236236 1 18412262874188887539
-21279426 13 18267589018094123324
-21307412 95 17986416429105127886
-21478907 32 17906453577885431603
-22182313 1 18266204788821587027
-22224240 67 18341621404383840937
-23227448 37 18339924934455210044
-23402539 116 18412539929190602780
-23557571 272 18200037368846505118
-23558518 356 17972599072019766800
-23559900 14 18342740720005669384
-23598288 3 17970926658709298159
-283562 15 18199752449306770449
-293599 30 18409168775047829889
-335352 9 18409730647560325348
-34934 24 18407758136506011986
-350125 39 18045499716693081536
-3545911 37 18410857637766803832
-38695281 34 18339079277180758799
-4073 2 18338796823505093874
-4214541 1 18410576219125470720
-495365 180 17632566159493204584
-5104073 3 18261678069052304136
-5283173 99 18341891934987354314
-532947 4 18197787591483044222
-5385378 56 18193565467454376433
-53917941 68 18337938065493797695
-559249 180 18334573538807439482
-59755656 215 18340492171318638812
-59755656 520 18408878529668649974
-6669772 16 18271810055833929214
-7164475 11 17977105987124448246
-7364860 26 17906170655630952975
-7399639 24 17265523021537789240
-77188 2 17473544033075763591
-9709674 26 18271533073935880486
-9981440 41 18335987459173361217
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-446.4
-12.01
-4.05
-0.78
-12.83
-5.74
-0.02
--7.93
-0.31
--5.71
-0.45
-0.29
-0.1
-0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-938.458
-
-> <PUBCHEM_SHAPE_VOLUME>
-254.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL583042.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL583042.sdf
deleted file mode 100644
index a79afe498f333ddf8fff106f54f7264afe0db6b3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL583042.sdf
+++ /dev/null
@@ -1,535 +0,0 @@
-11634725
-  -OEChem-10062122033D
-
- 54 57  0     1  0  0  0  0  0999 V2000
-   -5.0722   -1.3949   -4.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    7.5731   -0.3472   -0.9133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.3624   -4.6234    0.6265 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5514   -2.9397    1.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9999    0.1609    3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1652   -0.1640    0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4455    1.3795    2.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6777    1.1558   -0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6839    0.5812   -1.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8058    2.7266   -1.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4647   -0.8158    1.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.2718   -0.5525   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2810   -2.3155    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1964    0.8933    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6687    1.6849    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5160    0.2864    2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5642    1.0533    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7263    2.0898    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7159    1.8747    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8440   -1.0398   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4552    0.1804   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7491    3.3484   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5997   -0.7942   -2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2109    0.4260   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7832   -0.0612   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6725    1.5350   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8224    3.6133   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7017    4.3760   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8804   -0.7374   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1618   -1.2756   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7632   -1.5212   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3244   -2.5864   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9257   -2.8321    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2064   -3.3646    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0019   -0.3924    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7256   -0.0845    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7366   -2.8280    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7176   -2.4588    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9028    0.7701   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6864    1.3843    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4662    2.3162    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9193   -1.6070   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8034    0.5678    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1323    0.9967   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3823    0.1380   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9364    4.5712   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2803    4.0108   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6612    4.6500    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9023    5.2937   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3858   -3.8787    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4712    0.9706   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7465   -1.1721   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3152   -3.0169    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0557   -3.4423    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  2 30  1  0  0  0  0
-  3 34  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 50  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 11  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 19  1  0  0  0  0
-  7 40  1  0  0  0  0
-  8 18  2  0  0  0  0
-  8 26  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 51  1  0  0  0  0
- 10 26  2  0  0  0  0
- 10 27  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 20  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 19  2  0  0  0  0
- 17 39  1  0  0  0  0
- 18 22  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 42  1  0  0  0  0
- 21 24  2  0  0  0  0
- 21 43  1  0  0  0  0
- 22 27  2  0  0  0  0
- 22 28  1  0  0  0  0
- 23 25  2  0  0  0  0
- 24 25  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 27 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 53  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 54  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11634725
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-174
-25
-120
-52
-115
-141
-60
-57
-211
-212
-63
-230
-54
-9
-112
-172
-37
-186
-109
-150
-84
-201
-151
-78
-136
-14
-65
-29
-157
-97
-229
-232
-219
-77
-101
-171
-207
-72
-220
-76
-68
-198
-100
-162
-178
-62
-19
-221
-32
-87
-158
-177
-234
-228
-164
-123
-193
-53
-132
-195
-166
-56
-144
-6
-36
-199
-126
-189
-140
-191
-98
-23
-89
-35
-137
-152
-175
-194
-85
-196
-108
-42
-202
-205
-210
-173
-122
-118
-223
-64
-73
-165
-83
-200
-2
-17
-168
-103
-27
-188
-222
-44
-90
-185
-39
-69
-224
-135
-145
-134
-208
-129
-40
-106
-227
-20
-231
-133
-18
-28
-204
-111
-192
-7
-104
-181
-94
-159
-30
-206
-213
-180
-48
-33
-11
-107
-139
-70
-47
-130
-116
-233
-26
-41
-82
-74
-216
-214
-105
-119
-5
-215
-113
-24
-156
-16
-91
-50
-187
-71
-127
-58
-176
-61
-138
-95
-15
-182
-75
-154
-125
-4
-163
-31
-153
-67
-131
-51
-148
-149
-190
-142
-66
-128
-184
-155
-197
-203
-21
-161
-1
-86
-183
-59
-117
-88
-96
-124
-143
-13
-46
-226
-170
-179
-218
-12
-55
-102
-160
-38
-114
-217
-10
-49
-147
-80
-209
-167
-110
-8
-45
-22
-121
-99
-225
-93
-169
-81
-43
-92
-79
-146
-34
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.18
-10 -0.62
-11 0.44
-12 -0.14
-13 0.28
-14 -0.24
-15 -0.05
-16 0.71
-17 -0.15
-18 0.36
-19 -0.3
-2 -0.18
-20 -0.15
-21 -0.15
-22 -0.14
-23 0.18
-24 -0.15
-25 -0.15
-26 0.72
-27 0.16
-28 0.14
-29 0.1
-3 -0.19
-30 0.18
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.19
-36 0.37
-39 0.15
-4 -0.68
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-5 -0.57
-50 0.4
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-6 -0.73
-7 0.03
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 6 donor
-1 7 cation
-1 7 donor
-1 8 acceptor
-1 9 donor
-4 8 9 10 26 cation
-5 7 14 15 17 19 rings
-6 12 20 21 23 24 25 rings
-6 29 30 31 32 33 34 rings
-6 8 10 18 22 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-15
-
-> <PUBCHEM_CONFORMER_ID>
-00B1882500000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.7679
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-65.973
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10622 236 18270687467536138690
-10670039 82 15140677012278136487
-10721379 63 15358243880726061344
-10974685 15 16951975182912470947
-11135609 149 18334576854158493808
-11135926 11 18118430521001938340
-11410812 94 15574716881602383430
-11497681 19 18059020463511086158
-11720765 8 18411132554423756448
-1200032 147 10482258962046700200
-13627167 48 17023733517173205917
-14068700 675 17632568336756702747
-14747281 78 17313945213267269403
-15183329 4 18113617872237928921
-15320294 125 17489592251675983805
-15419009 47 18196367014508501757
-15721738 15 17313661525966274682
-17852330 134 18187655707902830740
-18470217 77 14476689559710709331
-19304144 158 16374413845777407028
-19304671 126 17822273718201965293
-19315092 285 17917718998357026432
-20156587 161 17702076145692254703
-21033650 10 15068914112831318993
-21458453 9 14404893726322152498
-23559900 14 18408601491978426393
-23569914 152 17899676991459628895
-38570 142 10953746569134776720
-3882209 13 17390487620582942906
-4015057 19 18261408778882143840
-4098825 35 18261119608231191779
-42767 23 18130777967329117327
-437795 70 17022905614201357941
-4394409 98 17489582326117189677
-46194498 28 17534632804461927421
-4756261 7 11309759719604178229
-508180 173 14635165511874498756
-5223283 242 18260272928227575053
-57035037 87 15213309664636849212
-59682541 52 18334010601306436013
-636783 102 17704073976190272094
-6523845 18 16154006672628635241
-6677587 24 17682663374856334268
-96874 4 17989198227023256943
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-659.53
-20.4
-4.59
-2.97
-6.1
-0.56
-0.37
--17.29
-11.28
--8.08
-0.05
-6.14
--0.14
--2.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1423.789
-
-> <PUBCHEM_SHAPE_VOLUME>
-365.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL583144.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL583144.sdf
deleted file mode 100644
index 755d650a2e9f659e76f024a1863278db80680ff9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL583144.sdf
+++ /dev/null
@@ -1,192 +0,0 @@
-135566504
-  -OEChem-10062122033D
-
- 20 22  0     0  0  0  0  0  0999 V2000
-    1.0812    3.1649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.0649   -2.7519   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2125   -1.9593   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3412   -2.0331    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5448    1.7129   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4695    0.2732    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6400    0.4956   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7872    0.5234   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0994   -0.8293   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3608   -0.7215   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6014    1.5357   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4757   -1.1306    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7837   -0.9395    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9667    1.2377    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3968   -0.0816    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8263    1.5033    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7058    2.0353    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4652   -0.2856    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4852    0.2523    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5331    2.3477    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 13  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  8 10  2  0  0  0  0
-  9 12  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 12 15  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 17  1  0  0  0  0
- 15 18  1  0  0  0  0
- 16 20  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135566504
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.18
-10 -0.05
-11 0.18
-12 0.18
-13 0.71
-14 -0.15
-15 -0.15
-16 0.45
-17 0.15
-18 0.15
-19 0.37
-2 -0.18
-20 0.06
-3 -0.08
-4 -0.57
-5 -0.57
-6 -0.49
-8 0.12
-9 0.04
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 acceptor
-1 6 donor
-5 3 7 8 9 10 rings
-6 5 6 8 10 13 16 rings
-6 7 9 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081494A800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.8859
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.514
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410007758243835317
-10967382 1 18410575058909105894
-10980938 120 18410012165228096410
-11132069 177 18337666421465053792
-11471102 20 18410288155109564055
-116883 192 17909834236879988126
-12553582 1 18049158865478585266
-13140716 1 18267021657066955266
-13380535 76 18264204897434625418
-14144814 61 18411136952342770554
-14178342 30 18339911688881668328
-14325111 11 18410856563955946817
-14790565 3 15173065992423796118
-15196674 1 18410856576846045510
-15375462 6 18265616657226450383
-15442244 35 18267585710774132890
-15536298 74 18342737386689158506
-16945 1 18266740362457687174
-17804303 29 18267309716123152318
-17990270 104 18410011044078251290
-18186145 218 18343590624406638342
-193761 8 14807695820858724995
-19591789 44 16179616161837438020
-20559304 39 18337672022355706136
-20645477 70 18409722993697021375
-21267235 1 18410865342922185162
-21501502 16 18410295808720179815
-221490 88 18336554884045335226
-2334 1 18410855443164635406
-23402539 116 18342165657870018142
-23463225 33 18337954480827173566
-23559900 14 18197211452586759770
-2748010 2 18339357470512058068
-335352 9 18050568434899918933
-5104073 3 18411136935120749675
-54173680 148 18050286973135319778
-7364860 26 18341050834515098120
-7832392 63 18339924814006253881
-8809292 202 18262806150787071875
-9709674 26 18409734001234016098
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-321.03
-5.68
-3.11
-0.61
-1.43
-0.64
-0
--1.65
-0
--1.14
-0
--0.05
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-690.969
-
-> <PUBCHEM_SHAPE_VOLUME>
-179.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL583187.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL583187.sdf
deleted file mode 100644
index d30cb14a561deebaf3d29382c1ee187aa30a6cfc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL583187.sdf
+++ /dev/null
@@ -1,313 +0,0 @@
-135927974
-  -OEChem-10062122033D
-
- 47 51  0     1  0  0  0  0  0999 V2000
-    0.4842    3.7887   -0.5179 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7738   -4.4226   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5669    3.7902    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8605   -3.0960    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8285   -1.6377    0.2969 N   0  0  2  0  0  0  0  0  0  0  0  0
-    3.5284    1.5806    0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5316    0.2476    0.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7767   -3.6000   -0.5687 C   0  0  2  0  0  0  0  0  0  0  0  0
-    4.2481   -2.9775    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0951   -2.4245   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8599   -1.1881   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6598   -0.7277    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8123    0.4089    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8723    1.4013    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5302    1.4584    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5253    2.5791    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9398    2.7557    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8877    2.7358   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5504    0.4840    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8726    0.7984   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2204    3.0540   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2017    2.0700   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9028   -0.2093   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0160   -0.1836   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7834   -1.2056    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0097   -1.1539   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7771   -2.1759    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8902   -2.1500    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6587   -4.2191   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0595   -2.9143    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4136   -3.5399    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4415   -2.4197   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1321   -2.4614   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7884   -0.9108   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5353   -0.3439   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0955   -1.2165    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6122   -0.3851    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1323   -4.7722   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5307    1.5934    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2569   -0.5114    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4884    4.0489   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2232    2.3611   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1375    0.5534   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9518   -1.2479    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8715   -1.1330   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6763   -2.9427    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6156   -3.7048    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 38  1  0  0  0  0
-  3 17  2  0  0  0  0
-  4 28  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 13  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 21  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 40  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 23  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 41  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 25  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 43  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 44  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135927974
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-3
-13
-11
-15
-19
-16
-6
-12
-17
-18
-14
-20
-8
-9
-4
-10
-1
-2
-7
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.08
-11 0.27
-12 0.33
-13 0.45
-14 0.12
-16 -0.05
-17 0.71
-18 0.04
-19 -0.15
-2 -0.68
-21 -0.15
-22 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.08
-3 -0.57
-38 0.4
-39 0.37
-4 -0.53
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.45
-5 -0.81
-6 -0.49
-7 -0.57
-8 0.28
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 6 donor
-5 1 14 15 16 18 rings
-5 5 8 9 10 11 rings
-6 15 18 19 20 21 22 rings
-6 23 24 25 26 27 28 rings
-6 6 7 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-081A18A600000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-79.4367
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.964
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18409446964533477269
-10622 236 17700672220405697391
-10928967 22 17972322815370221410
-11186622 123 18044653101245811290
-11409948 41 18054773234840482887
-117089 54 18198912400853627558
-11719270 70 18193268826953963952
-11963148 33 18118674659253094738
-12107183 9 18198637549164386761
-12422481 6 17561080285405083679
-12623949 98 18342464776029042639
-13533116 47 18200031875699313475
-13540713 4 18337654356997774152
-13690498 29 18115032874730309413
-13785724 45 18410582781867089069
-13955234 65 18129376175908784568
-13989917 61 18121222236622579643
-14251740 57 18413107290085876010
-14863182 85 18118686754186961692
-14866123 147 18194682571579673497
-15003188 105 17967801752696079578
-15510800 12 18340193099307554410
-17492 89 18410569578594406129
-17859628 70 18341048618391231232
-17909252 39 18410579496106442096
-19246450 95 11454213351525173518
-19301676 85 17618499883790731383
-19301679 30 18270691956557717243
-1979834 28 18196644305790966432
-20028762 73 17762618799238095554
-20286276 3 18409166580314883989
-20775438 99 18192140719001570354
-21033650 10 16443615810486142741
-21279426 13 18187351144099074061
-21307412 95 18052252891072111789
-21344244 246 18409459098823040532
-221490 88 18409164394524209432
-22849339 104 17829606167230159316
-23379529 103 18339080384960314282
-23424784 1240 18189342445166458755
-23559900 14 18337660932629302833
-23569914 152 17834925635367145735
-239999 70 18115016524069336616
-255183 451 18412268336901745028
-2838139 119 8358248233425955296
-3089732 80 18412266099309010919
-314194 84 18197489834933653837
-3421961 26 18411416241276320000
-345986 75 17703516583723980385
-4144715 1 18188493588288512739
-4394409 98 15953001322164181342
-44062 13 18193554471784138981
-4435113 14 17628362567205083998
-46194498 28 18409445908239573382
-49967989 163 16114054530059161862
-50009960 94 18044347535839865466
-5104073 3 18411973685477898529
-5309563 4 18340206289125740174
-56633871 153 18272365417271156711
-6669772 16 18198912607750256700
-6823239 73 18338508643440953722
-7808743 9 9115702356436386738
-7970288 3 18338795611254282046
-9709674 26 18335414656011561681
-9980921 52 17773852312710021903
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-547.53
-14.66
-5.65
-1.1
-10.2
-0.21
--0.03
-18.7
--1.38
--4.53
--1.14
--0.6
-0.54
-2.5
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1212.282
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL590109.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL590109.sdf
deleted file mode 100644
index f3f91b7581dd47e986eb0f88de0695aaae28728b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL590109.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-46224684
-  -OEChem-10062122033D
-
- 50 55  0     0  0  0  0  0  0999 V2000
-    3.0900    1.2959    0.6858 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1519   -0.0758   -1.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5884   -2.9865    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2253    1.6830    1.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1947   -4.1850    1.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2879    2.9465    0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6462   -1.0565   -1.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6092    3.6544    2.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1497   -0.3739   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8819   -0.9920    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9684    0.9758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7209    0.8106    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0555   -0.9002   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5489   -0.8570    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3175   -0.2950   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5596   -2.1560    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2977   -0.2873   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4004   -2.8801    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8489   -2.2942    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7864   -0.1685   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4843   -0.8567   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7594    2.0622    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8630   -4.1165    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8241   -0.5204   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9041    0.4246   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6306    1.4831   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0661    2.7060    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1368    0.4326   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5469    2.5362    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0477    1.4757   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7539    2.5154   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0137   -1.7895   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0352   -0.9826   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5784    0.6631   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2443    0.7205   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7617   -2.8491    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2019   -1.8110   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7586   -0.1759   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7361    2.2546   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5821   -2.7986    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2830   -4.9701    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8238   -1.4164   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3813   -0.3751   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3253    3.3542    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4159   -1.7177   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3966   -1.4839   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9901    1.4705   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4685    3.3222   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7026    3.5307    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1945    4.4445    2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 16  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 27  1  0  0  0  0
-  5 23  2  0  0  0  0
-  6 22  1  0  0  0  0
-  6 27  2  0  0  0  0
-  7 21  1  0  0  0  0
-  7 45  1  0  0  0  0
-  7 46  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 49  1  0  0  0  0
-  8 50  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 17  1  0  0  0  0
- 10 19  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 22  2  0  0  0  0
- 13 32  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  1  0  0  0  0
- 15 33  1  0  0  0  0
- 15 34  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 35  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 37  1  0  0  0  0
- 21 38  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 41  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 28  2  0  0  0  0
- 26 29  2  0  0  0  0
- 28 30  1  0  0  0  0
- 28 43  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 44  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 47  1  0  0  0  0
- 31 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46224684
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-36
-2
-28
-45
-30
-3
-17
-42
-34
-5
-12
-35
-20
-41
-16
-4
-44
-29
-24
-46
-43
-10
-11
-15
-23
-21
-31
-13
-22
-27
-37
-9
-40
-7
-8
-6
-38
-33
-25
-32
-14
-39
-18
-19
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 0.05
-11 -0.15
-12 0.26
-13 -0.3
-14 0.05
-15 0.26
-16 -0.15
-17 -0.15
-19 -0.15
-2 0.05
-20 -0.01
-21 0.27
-22 0.16
-23 0.14
-24 -0.15
-26 0.04
-27 0.72
-28 -0.15
-29 -0.15
-3 0.3
-30 -0.15
-31 -0.15
-32 0.15
-35 0.15
-36 0.15
-39 0.15
-4 -0.57
-40 0.27
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.36
-46 0.36
-47 0.15
-48 0.15
-49 0.4
-5 -0.71
-50 0.4
-6 -0.62
-7 -0.99
-8 -0.9
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 cation
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-4 4 6 8 27 cation
-5 1 20 24 25 26 rings
-5 2 9 11 12 13 rings
-5 3 5 16 18 23 rings
-6 10 14 16 17 18 19 rings
-6 25 26 28 29 30 31 rings
-6 4 6 11 12 22 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C1552C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-69.0822
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.315
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18342177760945881524
-11049842 53 16985188929680023991
-11062273 23 17753902910868671546
-11135609 187 18260540130937848525
-12107698 1 17846217795097991284
-12390115 104 18262253200065946786
-12788726 201 18130498661896725655
-13540713 5 18197213646913900891
-13590594 115 17470168059926476586
-13726171 33 17703518705516932849
-13782708 43 14548725240524578621
-14739800 52 18058709335383403408
-14767858 380 18340760533617666159
-14790565 3 18335428928868212184
-14840074 17 17530973505337472492
-14931854 50 18343014506342476925
-15064981 194 18120671363609844381
-15183329 4 18202291295059626036
-15351339 4 18413384333110336824
-16991971 28 17559660928359379359
-18608769 82 18266468774622682643
-19302320 297 16754670686204903937
-20554085 129 18266440161914216002
-20642791 35 17916288598116498497
-21033648 144 18040998414609672031
-21033648 29 18191302883136170240
-21049683 271 18339070619223048621
-21792964 463 18116450158784695837
-21796203 349 17325517418167410050
-22122407 14 17760386395982835057
-221357 26 17775286105525474216
-23569917 315 18334010592917864586
-24771293 8 18124585394100684874
-249057 25 18268137682696421274
-25147074 1 18268142059405401603
-283562 15 18117563044149282283
-2838139 119 18343025493301128724
-3103668 31 17829044665061310319
-312425 54 11891332088765100516
-3552219 110 18341618118845005493
-38570 142 18195831603673521604
-4058900 60 18187654591843744962
-4098825 35 17417545630461819333
-4258327 124 17314240044906403780
-4516262 110 18335704897196014581
-469060 322 17970088805659099243
-474 4 18261397714993452576
-57527295 17 17986695692031080454
-5912855 24 18341335505565058611
-6058803 2 18053095126117633099
-7288768 16 17968388895746462106
-7970288 3 10592042440812051556
-9981440 41 18334013925605718994
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.95
-16.82
-4.37
-1.7
-2.7
-2.55
-0.01
--11.69
-11.08
-0.96
--3.59
--1.49
--0.33
--3.44
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1372.021
-
-> <PUBCHEM_SHAPE_VOLUME>
-322.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL592030.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL592030.sdf
deleted file mode 100644
index 64e8e2a8574472a2f5be3feed0af3b496d57c5f7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL592030.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-46224697
-  -OEChem-10062122033D
-
- 53 58  0     0  0  0  0  0  0999 V2000
-    3.4225    1.2536    0.6314 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8944    0.0818   -0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8650    1.8244    1.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7900   -3.0035    1.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8910    3.1485    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3675   -4.1791    1.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5997   -1.3377   -0.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1612    3.8310    2.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8844   -0.2624   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6598    1.1440   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0829   -0.1161   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6317   -0.9156    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4066    0.9504    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8244   -0.7769   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8019   -0.8593    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2563   -0.6208   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5646   -0.2547   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7813   -2.1474    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6049   -2.8282    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6301   -2.2075    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0557   -0.2163   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4089    2.2619    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4909   -0.8662   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0376   -4.0687    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0647   -0.6184   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1746    0.2914   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9529    1.3756   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6672    2.8791    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3927    0.2454   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9060    2.4020   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3401    1.2619   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0973    2.3279   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3235    0.8380   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8415   -0.8327   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8237   -1.6793   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9675   -1.5500   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4957    0.1047   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5353    0.7459   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5559   -2.7284    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3872    2.4775   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2699   -1.6100   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7878    0.0605   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7880   -2.8489    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4372   -4.8964    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0233   -1.5260   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5972   -0.5835   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3983   -1.5460   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3441   -2.2152   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7246    3.2402    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2707    1.2153   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8401    3.1137   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2506    3.6866    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7161    4.6442    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 21  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 14  1  0  0  0  0
-  3 13  2  0  0  0  0
-  3 28  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 28  2  0  0  0  0
-  6 24  2  0  0  0  0
-  7 23  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 52  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 22  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 17  1  0  0  0  0
- 12 20  2  0  0  0  0
- 14 35  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 38  1  0  0  0  0
- 18 19  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 24  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 25  2  0  0  0  0
- 22 40  1  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 24 44  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 29  2  0  0  0  0
- 27 30  2  0  0  0  0
- 29 31  1  0  0  0  0
- 29 46  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 50  1  0  0  0  0
- 32 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46224697
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-51
-96
-56
-67
-5
-15
-33
-88
-41
-2
-40
-95
-10
-85
-30
-91
-101
-60
-42
-61
-46
-45
-9
-98
-12
-23
-82
-31
-97
-21
-84
-14
-4
-24
-106
-69
-47
-78
-26
-50
-94
-70
-18
-6
-8
-57
-49
-11
-32
-87
-3
-77
-104
-53
-48
-20
-76
-86
-92
-7
-22
-93
-34
-36
-64
-62
-16
-35
-81
-25
-90
-52
-103
-73
-19
-38
-99
-44
-28
-58
-75
-29
-37
-83
-13
-59
-55
-100
-43
-27
-105
-17
-54
-89
-68
-65
-66
-39
-72
-74
-71
-63
-80
-102
-79
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.08
-10 -0.15
-11 0.26
-12 0.05
-13 0.26
-14 -0.3
-15 0.05
-17 -0.15
-18 -0.15
-2 0.05
-20 -0.15
-21 -0.01
-22 0.16
-23 0.27
-24 0.14
-25 -0.15
-27 0.04
-28 0.72
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-35 0.15
-38 0.15
-39 0.15
-4 0.3
-40 0.15
-43 0.27
-44 0.15
-45 0.15
-46 0.15
-47 0.36
-48 0.36
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.4
-53 0.4
-6 -0.71
-7 -0.99
-8 -0.9
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 2 cation
-1 3 acceptor
-1 4 donor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 donor
-4 3 5 8 28 cation
-5 1 21 25 26 27 rings
-5 2 9 10 13 14 rings
-5 4 6 18 19 24 rings
-6 12 15 17 18 19 20 rings
-6 26 27 29 30 31 32 rings
-6 3 5 10 13 22 28 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C1553900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-68.8264
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.315
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10670039 82 18341897372743596316
-10794284 68 17774178850894610153
-11049842 53 16984624871456209223
-11062273 23 17753342151385507490
-11135609 187 18187358827378874157
-12107698 1 17917995005239157300
-12124843 1 18272377464549083300
-12373685 5 15285628941703767995
-12390115 104 18261973915643869914
-12788726 201 18201994392565714575
-13540713 5 18196370312757723659
-13673619 4 14261353569921525019
-13726171 33 17775013340890237561
-13782708 43 14692275266622798197
-14664723 55 18115042904407497476
-14675019 173 13830137213211480707
-14767858 380 18411975893095537957
-14790565 3 18335149644435644272
-14931854 50 18342453746637766725
-15064981 194 18120109508909948348
-15183329 4 18201729436128072748
-15351339 4 18412822478452723248
-15685185 35 18189619530364852492
-16991971 28 17631157762813792847
-18365409 1 18190461764798795423
-18608769 82 18338528558893367635
-19319366 153 18337093636464708463
-20554085 129 18337655521534447714
-20642791 35 17987502870930636793
-21033648 144 18040719129950166310
-21049683 271 18338509855344820269
-21792964 463 18116169778956067389
-221357 26 17846780736856947768
-23569917 315 18334011675312907226
-25147074 1 18268144249738424387
-283562 15 18117283759753559714
-3103668 31 17828766475713449675
-312425 54 11747219104107655308
-335352 9 18261114059492706494
-3552219 110 18413394224952794589
-38570 142 18195551215476543600
-4098825 35 17417264146958497052
-4258327 124 17313959652303649702
-4516262 110 18335143037937498085
-45377200 153 17202473593793015279
-469060 322 17969808421477383811
-484989 97 18118969337412596467
-563151 74 15213284349266435720
-57527295 17 17914076230434825814
-5912855 24 18341055117146398227
-6058803 2 18052252891483561731
-7970288 3 10663816352449969780
-9981440 41 18333734645547142202
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-627.53
-18.75
-4.3
-1.73
-4.23
-1.93
-0.09
--8.66
--13.62
--0.94
-3.79
-0.94
--0.35
--3.64
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1409.897
-
-> <PUBCHEM_SHAPE_VOLUME>
-335.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL597592.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL597592.sdf
deleted file mode 100644
index d247576ef59b5c1c745bdb94d7fec9f9007e3ca3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL597592.sdf
+++ /dev/null
@@ -1,654 +0,0 @@
-46228508
-  -OEChem-10062122033D
-
- 62 66  0     0  0  0  0  0  0999 V2000
-   -4.7479    1.5084    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3100   -0.0583    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8415   -3.5445    2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0225   -0.2490   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6025   -1.4604   -0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8388    0.8566    0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0110    2.2625    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7997   -1.3448    1.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8252   -3.0977   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7912   -3.7512   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5624   -2.2968   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0897   -4.4271   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2382   -4.4578    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2922   -4.2120   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3280   -1.6250    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6616   -0.2926    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8179    0.8978   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6581    1.8312   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7712    1.1111    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4387    0.9131    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7863   -0.8425    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8019   -1.9161   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4518    2.9780   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5649    2.2577    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7620    0.4639   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2890    2.7615    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4052    3.1912   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7937   -1.7399   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6707    2.3823    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7535    0.6684   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8242   -2.7669    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3712    1.8832    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7691   -0.4211   -2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5062    4.1391    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8880    3.7597    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8058    4.6381    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2620   -5.5091   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0062   -4.2639   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4652   -4.0066   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1594   -4.2957    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4100   -5.5397    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7223   -4.0597    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8674   -3.8433    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3800   -5.3043   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7630   -3.8219   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3398   -2.0577    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3288    1.7459    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9279    1.6786   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9061    0.3964    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3291    3.7038   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3066    2.4244    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7467    2.9638    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7923   -0.7794    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0233    4.0839   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8401   -4.0300   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8060   -2.5761   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7435    1.6767   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2552    0.8101    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7638   -0.2284   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6723    4.8351    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8983    4.1537    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9753    5.7106    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 29  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 31  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 22  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 55  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 14 43  1  0  0  0  0
- 14 44  1  0  0  0  0
- 14 45  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 46  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 48  1  0  0  0  0
- 19 24  2  0  0  0  0
- 19 49  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 25  1  0  0  0  0
- 22 28  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 50  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 51  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 32  2  0  0  0  0
- 26 34  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 33  2  0  0  0  0
- 28 56  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 35  2  0  0  0  0
- 30 33  1  0  0  0  0
- 30 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 36  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 61  1  0  0  0  0
- 36 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46228508
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-266
-92
-197
-306
-316
-229
-270
-297
-137
-170
-247
-75
-291
-287
-279
-207
-307
-176
-324
-255
-105
-231
-281
-143
-56
-298
-235
-115
-45
-33
-277
-288
-178
-310
-51
-151
-309
-202
-206
-112
-153
-26
-188
-241
-60
-98
-285
-233
-203
-300
-282
-42
-174
-249
-271
-131
-224
-226
-212
-236
-120
-327
-122
-222
-272
-161
-43
-175
-254
-301
-299
-353
-214
-136
-220
-346
-73
-157
-340
-317
-250
-260
-326
-88
-180
-83
-215
-352
-48
-172
-205
-325
-251
-350
-311
-167
-213
-313
-218
-90
-246
-227
-147
-263
-87
-144
-196
-64
-232
-114
-91
-355
-289
-44
-312
-354
-63
-244
-183
-49
-319
-171
-295
-22
-85
-294
-258
-96
-242
-265
-336
-24
-351
-162
-259
-184
-192
-15
-274
-248
-34
-111
-165
-267
-304
-237
-217
-321
-124
-338
-59
-117
-239
-292
-5
-305
-100
-29
-252
-78
-276
-179
-283
-314
-257
-286
-308
-150
-69
-343
-173
-211
-332
-223
-52
-256
-341
-328
-262
-320
-94
-21
-315
-333
-347
-204
-107
-210
-118
-97
-339
-329
-234
-245
-323
-160
-221
-40
-187
-95
-36
-148
-240
-154
-225
-130
-82
-268
-177
-253
-169
-77
-195
-228
-318
-230
-330
-198
-342
-290
-4
-273
-264
-186
-113
-54
-159
-121
-348
-47
-156
-322
-11
-201
-334
-89
-189
-280
-303
-166
-110
-199
-208
-66
-38
-278
-152
-71
-104
-185
-164
-62
-145
-50
-129
-349
-163
-39
-149
-302
-293
-108
-30
-127
-134
-58
-182
-337
-190
-296
-133
-119
-275
-331
-138
-23
-116
-140
-126
-16
-80
-125
-155
-76
-146
-335
-123
-93
-269
-2
-41
-216
-344
-193
-132
-79
-238
-8
-28
-61
-209
-20
-191
-55
-141
-72
-6
-84
-86
-67
-261
-284
-31
-17
-81
-106
-99
-103
-53
-10
-109
-57
-27
-158
-74
-219
-194
-102
-243
-9
-65
-37
-128
-135
-14
-181
-12
-70
-7
-25
-168
-200
-46
-68
-101
-142
-19
-345
-139
-35
-13
-32
-18
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.17
-10 0.18
-11 0.11
-15 -0.15
-16 -0.09
-17 -0.02
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.69
-21 0.12
-22 0.12
-23 -0.15
-24 -0.15
-25 0.08
-26 0.12
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.57
-30 -0.15
-31 0.69
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-4 0.59
-46 0.15
-47 0.37
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.37
-53 0.37
-54 0.15
-55 0.37
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.49
-60 0.15
-61 0.15
-62 0.15
-7 -0.55
-8 -0.55
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-4 10 12 13 14 hydrophobe
-5 4 5 11 15 16 rings
-5 8 9 21 22 31 rings
-6 17 18 19 23 24 27 rings
-6 21 22 25 28 30 33 rings
-6 26 29 32 34 35 36 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-21
-
-> <PUBCHEM_CONFORMER_ID>
-02C1641C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-139.8624
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.259
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18201999898181260006
-10050765 1 18339644421946701936
-10169797 241 18270697389391420094
-10462674 369 17899993912728138839
-10842051 180 18193832867443671388
-11135926 11 18411134774820725468
-11297010 23 17038936249571192501
-12559416 138 18129652127579113295
-14068700 686 18412267255055594664
-15001296 14 18262797354994821131
-15250474 111 18269547256555601302
-15276724 80 18339927022332068165
-15320291 9 18267302023810124078
-16628084 112 17976249150820232917
-23559900 14 18051692140585161264
-249057 3 17834678192910129132
-4073 2 18409450280041774264
-550186 72 18412824711309033625
-5912855 24 18341339911520807761
-6036956 94 18411416185959009077
-6376802 90 17894898608509793973
-6431902 208 18338796818519185757
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-693.37
-17.96
-7.14
-1.51
-6.2
-2.15
-0.49
-1.43
-1.1
-3.41
--1.28
--2.29
-1.04
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1526.018
-
-> <PUBCHEM_SHAPE_VOLUME>
-371.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL597754.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL597754.sdf
deleted file mode 100644
index 17dd955f3797678afe453c0f4e45855195f67e8c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL597754.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-46233287
-  -OEChem-10062122033D
-
- 71 75  0     0  0  0  0  0  0999 V2000
-    9.3256    1.2160    0.7515 S   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9779    0.4441   -2.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.1954    2.3042    1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2902    1.2514   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7910    0.9423    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7848   -0.6623   -0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7807    0.8716    0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3393   -1.8511    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4469   -0.9077    0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1388   -3.3038    0.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3621    1.3333   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4590    2.1164   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0258    3.1148   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1983   -0.2434   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3250    0.9604    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4083   -0.3327   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2952   -0.5504    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7081   -1.3381    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5203   -0.6048   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6576   -0.6750    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4311    0.0658   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6472    0.9331    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7130   -0.3417   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9401   -0.1200   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7024   -2.0278    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5808   -0.2800    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7670   -1.1303    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3571   -2.3947    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6516    0.0103    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8410   -2.5671   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7189   -1.3821    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0249   -0.0799    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4732   -3.4537    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4705    1.2473    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0640    1.9565   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8230    1.7271    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3229    3.7522   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2179   -1.1765   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2594    1.8904   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4952    0.9849    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3446   -1.2357   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4282    0.5209   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3176    0.1117    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5643   -1.2366    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0076    0.3319    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5150    0.0360   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6928    1.1257   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6463   -1.3371    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4548   -2.3865    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2383   -1.6347   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6419   -0.0650   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7129    1.8432    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6713    0.0679    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7600   -1.2504   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5502   -0.3495   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2304   -2.6889    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6723   -1.1296    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7785   -0.4231    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5237   -0.1668    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9778   -2.6847   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1990   -3.4887    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9288   -1.5094    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6783   -1.4072   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8141   -4.4815    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5078    1.7760    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1879    3.0332   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5491    1.5316   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2133    3.7114   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.0586    3.1259    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2305    4.7131    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.6324    3.9161   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  2  0  0  0  0
-  1  7  1  0  0  0  0
-  1 26  1  0  0  0  0
-  2 24  2  0  0  0  0
-  5 36  2  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 24  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 27  2  0  0  0  0
- 10 25  2  0  0  0  0
- 10 33  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 34  2  0  0  0  0
- 13 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 68  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 22  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 23  1  0  0  0  0
- 16 41  1  0  0  0  0
- 16 42  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 43  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 50  1  0  0  0  0
- 19 51  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 52  1  0  0  0  0
- 22 53  1  0  0  0  0
- 23 54  1  0  0  0  0
- 23 55  1  0  0  0  0
- 26 57  1  0  0  0  0
- 26 58  1  0  0  0  0
- 26 59  1  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 33  2  0  0  0  0
- 29 32  2  0  0  0  0
- 30 31  1  0  0  0  0
- 30 60  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 62  1  0  0  0  0
- 31 63  1  0  0  0  0
- 32 34  1  0  0  0  0
- 33 64  1  0  0  0  0
- 34 36  1  0  0  0  0
- 35 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
- 37 69  1  0  0  0  0
- 37 70  1  0  0  0  0
- 37 71  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46233287
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-60
-83
-61
-39
-90
-94
-57
-89
-32
-80
-97
-79
-101
-63
-45
-108
-84
-18
-111
-15
-58
-22
-50
-113
-100
-10
-66
-76
-46
-27
-47
-30
-49
-64
-43
-33
-96
-68
-102
-92
-16
-75
-77
-81
-48
-9
-72
-86
-59
-21
-36
-5
-107
-67
-91
-98
-85
-6
-82
-12
-38
-69
-35
-41
-19
-20
-74
-55
-105
-4
-24
-40
-54
-37
-7
-106
-56
-62
-53
-8
-34
-112
-25
-65
-78
-104
-3
-44
-70
-31
-87
-11
-26
-29
-95
-93
-51
-42
-88
-71
-99
-13
-52
-114
-109
-2
-103
-14
-110
-17
-73
-23
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 1.33
-10 -0.62
-11 0.31
-12 -0.71
-13 -0.73
-14 0.06
-17 0.37
-18 0.3
-19 0.3
-2 -0.57
-22 0.36
-23 0.36
-24 0.57
-25 0.72
-26 0.11
-27 0.36
-28 -0.14
-29 -0.2
-3 -0.65
-30 0.14
-31 0.18
-32 -0.18
-33 0.16
-34 0.2
-35 0.26
-36 0.72
-37 0.3
-4 -0.65
-5 -0.57
-56 0.4
-6 -0.66
-64 0.15
-68 0.37
-7 -0.85
-8 -0.87
-9 -0.62
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 12 acceptor
-1 13 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 8 donor
-1 9 acceptor
-4 8 9 10 25 cation
-5 11 12 29 32 34 rings
-6 27 28 29 30 31 32 rings
-6 6 17 18 19 20 21 rings
-6 7 14 15 16 22 23 rings
-6 9 10 25 27 28 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02C176C700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-77.9308
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.177
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10280341 67 18336823100991006629
-10411042 1 17977108191767744587
-10533779 1 18261387781916648885
-10533779 47 14418128488342225664
-10835480 77 18131919251824767542
-11103572 95 18410855439719923146
-11135926 11 17676479553625544226
-11181472 205 18187087265824765252
-11421887 45 18339347579789392825
-11456790 92 15791736282509852821
-11475781 23 18271536320382497878
-11578821 258 18341333409315556520
-12013929 2 18342462522516455646
-12089408 11 17894630379486413190
-12144603 126 17749394810953292092
-12758862 11 18273219698559954066
-12838862 33 18259979345917242885
-13811026 1 18342458175439846168
-14294032 229 17968093071337289204
-14394314 77 18261112946605624749
-150020 25 17988929968309372284
-15183329 4 17386006212945783222
-15320295 198 17988080114546366784
-15455200 26 17318155136328858165
-1577012 14 18260545598420959035
-20105231 36 8070027766270736608
-21362267 2 17202474676588951992
-21362267 313 18408879630788993016
-21756936 100 18410291424482302191
-21781055 127 17822301171927754574
-21792938 703 12463570724781107916
-23389318 12 14117796916936408282
-23522609 53 17024615458146835678
-23576562 1 16271347729685277777
-306946 40 17703781523450900712
-3178227 256 14779547894671968896
-3918712 181 18267864987503808161
-4403749 210 17846214522697091030
-44280117 145 18270962479004352783
-44802255 64 17632858646603149815
-504579 68 12895072929562254626
-5265222 85 18342457049689656795
-54039377 194 10591754399072457353
-54728670 133 15358246093156439183
-57035037 87 18342176696294827328
-58083652 198 16009026245561862662
-5937810 71 17631458874313039057
-6201320 215 18337666421681929312
-636775 72 18413671301392715313
-636775 8 10159692504581595557
-99344 41 18408603674007162602
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-701.97
-34.49
-3.26
-1.29
-37.18
-0.13
--0.36
-27.2
-6.21
--9.65
-0.46
-3.39
-0.06
-1.47
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1487.501
-
-> <PUBCHEM_SHAPE_VOLUME>
-394.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL598626.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL598626.sdf
deleted file mode 100644
index d3bfc0ad139232910145bd5396c3aaa8145a139a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL598626.sdf
+++ /dev/null
@@ -1,520 +0,0 @@
-46228822
-  -OEChem-10062122033D
-
- 60 64  0     0  0  0  0  0  0999 V2000
-   -3.7871    1.4182   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7075    3.4502    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4421   -3.9115   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7079   -0.7585   -0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9575   -1.1553    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2482    1.2134   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6054   -1.5598   -0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7038   -2.8606    1.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9538   -0.0506    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5429   -0.0291    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6759   -1.4459    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8393    0.9038   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1258    0.4053    2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6741    1.0782    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4868    0.5706   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7843   -1.6890   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9239    2.5689   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2042   -1.5124   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4405   -2.7946    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4361    2.9401   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7596   -0.7294    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8198   -1.5261    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8468    0.6430    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2804   -2.4417   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5165   -3.7238   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4617    1.9985   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7660    2.3548   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0633   -3.5474   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7147    4.2382   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9707   -0.9924    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0003    1.2088    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5672   -2.9117   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0616    0.4004    2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0446    3.6529   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0189    4.5944   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6711   -1.8312   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1690   -2.1820    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7192   -1.3804    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4897    1.9402    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7985    0.6120   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8876    0.8848    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5628   -0.2514    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7533    1.4258    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1773    0.3887    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8897    2.0987    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5395    0.5904   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4664   -0.6632   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8791   -2.9455    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1697   -2.3057   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2475   -4.5841    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2718    0.9897   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5323   -1.2401   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7160   -3.6523    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0698    4.9863   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7797   -4.2725   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0179   -1.6131    3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0841    2.2872    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1832    0.8711    3.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0587    3.9357   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2360    5.6046   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 32  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 10  2  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 46  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 32  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 45  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 24  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 48  1  0  0  0  0
- 20 26  2  0  0  0  0
- 20 29  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 30  1  0  0  0  0
- 23 31  2  0  0  0  0
- 24 28  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 28  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 34  2  0  0  0  0
- 28 55  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 54  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 56  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 34 35  1  0  0  0  0
- 34 59  1  0  0  0  0
- 35 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46228822
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-112
-157
-205
-200
-165
-176
-160
-181
-94
-210
-68
-106
-175
-187
-67
-204
-72
-78
-121
-114
-184
-110
-34
-14
-186
-45
-129
-111
-154
-150
-118
-5
-84
-41
-173
-54
-145
-124
-71
-161
-88
-194
-50
-101
-44
-119
-4
-75
-63
-190
-107
-208
-97
-108
-185
-156
-21
-193
-86
-98
-139
-196
-120
-13
-96
-79
-116
-195
-52
-103
-102
-168
-201
-15
-105
-59
-29
-133
-80
-159
-211
-46
-91
-36
-138
-64
-166
-33
-3
-104
-49
-169
-192
-30
-8
-38
-92
-130
-180
-206
-18
-158
-148
-209
-183
-152
-22
-58
-172
-53
-93
-122
-189
-24
-57
-25
-89
-127
-19
-164
-137
-16
-174
-70
-117
-66
-37
-142
-83
-27
-177
-85
-123
-143
-135
-2
-178
-132
-39
-6
-56
-62
-197
-126
-163
-35
-131
-99
-65
-113
-146
-95
-77
-203
-10
-182
-170
-82
-109
-153
-73
-140
-47
-69
-207
-9
-125
-199
-167
-179
-60
-76
-134
-28
-87
-7
-162
-43
-20
-144
-191
-31
-90
-136
-149
-155
-100
-11
-202
-23
-48
-115
-188
-17
-12
-51
-171
-74
-61
-151
-198
-40
-81
-32
-26
-42
-141
-55
-128
-147
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-48
-1 -0.17
-10 0.11
-14 -0.15
-15 -0.09
-16 -0.02
-17 0.54
-18 -0.15
-19 -0.15
-2 -0.57
-20 0.09
-21 0.12
-22 0.12
-23 0.08
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.69
-33 -0.15
-34 -0.15
-35 -0.15
-4 0.59
-45 0.15
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.71
-50 0.15
-51 0.15
-52 0.37
-53 0.37
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 -0.49
-60 0.15
-7 -0.55
-8 -0.55
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 donor
-1 7 donor
-1 8 donor
-4 9 11 12 13 hydrophobe
-5 4 5 10 14 15 rings
-5 7 8 21 22 32 rings
-6 16 18 19 24 25 28 rings
-6 20 26 27 29 34 35 rings
-6 21 22 23 30 31 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02C1655600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-135.8142
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.135
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 18262228916527389570
-10483366 6 18265029433209623117
-10815517 723 18129379483102057198
-11488393 25 17628644046877629958
-11828532 37 17242474917436975027
-12106331 60 18113911459249046682
-12202916 173 18334849512015472251
-12422481 6 18273218586632987346
-13402501 40 18338516331448523181
-140371 6 18121220874986220932
-14068700 675 17701525437127887847
-14117953 113 18341048610117736911
-14395042 24 18056207006572080715
-14725015 67 18334852874790281611
-14844126 61 18260261915609655369
-14856354 85 18335990873557063942
-15274700 34 18123212319047075083
-15276724 80 18268144431113462092
-15328829 1 17749963262622676524
-15685185 35 16883595525118085148
-16112460 7 18057602273398669552
-16993438 75 18263350434986548933
-17627616 140 17543350917830777205
-17913733 40 17988353755470625754
-19309040 13 16056055523700162667
-19315092 285 17344052233795572013
-20764821 26 18336554914368231845
-21133410 52 17692247852454729470
-21796203 349 17901422122107778808
-23559900 14 17333072136907787060
-238918 7 18272089362205277606
-25019877 29 16485577735252005551
-25223398 141 18192447272945593126
-3383291 50 18334011662944047449
-392239 28 18409730668750305354
-437795 96 18338515235883475559
-4403749 210 18339060650182376848
-469060 322 18339642342919124323
-6287921 2 17913239677968756895
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-677.77
-12.76
-5.84
-2.12
-19.37
-1.69
-0.94
--0.98
-8.18
--5.41
--3.46
--1.55
--0.8
-1.71
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1498.908
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL599224.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL599224.sdf
deleted file mode 100644
index c5f3bf82cc6583d0b8d1d4c3de8a146e06d8c8d3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL599224.sdf
+++ /dev/null
@@ -1,348 +0,0 @@
-45139989
-  -OEChem-10062122033D
-
- 50 53  0     0  0  0  0  0  0999 V2000
-    6.3416    1.9314   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5886    0.5871   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1589    0.4014   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0947   -1.3582    0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2218    1.4482    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0856   -0.6088    0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5059   -2.9155   -0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3974    2.1088    0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0721    2.8095    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5596   -0.0420    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7342    0.8506   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8662   -0.1622    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9607    0.4746   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0580   -0.5239    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2578   -1.5125   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2073   -2.4813   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3601    0.1029    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7125   -0.1357   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3534   -0.9319   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7799   -2.2111   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7796   -1.6393    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2826    1.1595   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3035    1.1351    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7843   -3.1677   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4851    1.0066    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0029    2.2108    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6998    1.4635   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8228    0.4165    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8466    0.8347   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8559    1.8868    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7658   -0.9049    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0718    0.8030    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8255   -0.5085   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0930    1.2011   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9658   -0.5262    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9491   -1.5333    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7576   -2.1200    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1615   -1.5292   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5371   -1.8708    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4896   -3.5104   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2402   -2.3940   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9926   -4.1908   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2983    1.6382   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2413    1.3269    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8313   -0.0304    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5063    1.9078    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2429    3.2766    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3719    2.0211   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0487    3.0836    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3859    3.5503    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 37  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 21  1  0  0  0  0
-  7 21  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 27  1  0  0  0  0
-  9 49  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 13 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 14 36  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 40  1  0  0  0  0
- 16 41  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 19  1  0  0  0  0
- 18 23  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 42  1  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 25 45  1  0  0  0  0
- 26 46  1  0  0  0  0
- 26 47  1  0  0  0  0
- 26 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45139989
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-19
-61
-53
-36
-42
-46
-72
-58
-32
-62
-28
-47
-16
-31
-3
-73
-49
-23
-71
-40
-57
-60
-68
-43
-11
-44
-25
-29
-10
-30
-41
-64
-52
-51
-63
-70
-24
-34
-69
-54
-27
-5
-7
-8
-50
-15
-14
-35
-66
-59
-65
-33
-26
-21
-56
-55
-37
-48
-20
-67
-9
-22
-18
-38
-39
-12
-17
-45
-2
-4
-13
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 0.37
-13 0.3
-14 0.3
-15 0.18
-16 0.14
-17 -0.2
-18 -0.18
-19 0.36
-2 -0.57
-20 -0.14
-21 0.72
-22 0.57
-23 0.2
-24 0.16
-25 0.06
-26 0.26
-27 0.72
-3 -0.66
-37 0.4
-4 -0.87
-42 0.15
-49 0.37
-5 0.31
-50 0.37
-6 -0.62
-7 -0.62
-8 -0.71
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 6 acceptor
-1 8 acceptor
-1 9 donor
-4 4 6 7 21 cation
-5 5 8 17 18 23 rings
-6 15 16 17 18 19 20 rings
-6 3 10 11 12 13 14 rings
-6 6 7 19 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02B0C81500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-62.1156
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.932
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18260552217154914411
-10411042 1 17835518607064019495
-10670039 82 18411414046627146558
-10730089 173 18411702105994203248
-10906281 52 18339368453323851737
-12107183 9 18191296092866988450
-12236239 1 18113334232745257602
-12390115 104 18202008720217840355
-12403259 415 17917142909597258946
-12596602 18 17530965799870172578
-12838862 33 18338499890034496421
-13540713 5 18266438971892750667
-14117953 113 18265046934099392101
-14257110 125 18409167701221252581
-14294032 229 18272934947325250815
-14341114 328 17967809431838920851
-14394314 77 18335142002824428132
-14767858 380 18270382955040453663
-14790565 3 18270401569207804673
-14840074 17 17967818240600937413
-15183329 4 18342464716849111486
-15297060 5 18272939318710038226
-15575132 122 18186799141052452661
-1577012 14 18260263067040081266
-17980427 23 17967256412087368735
-18608769 82 18341335595405755395
-19319366 153 17894624843020322994
-19427546 20 18338231670001906479
-19611394 137 17969519258804924395
-20511986 3 18041550434351502796
-20642791 178 18188221986925125125
-21033648 29 17559940169499174634
-23559900 14 18059570343151083848
-25147074 1 18335685144636275362
-335352 9 18341326773764274181
-3472631 163 18409735084092795684
-350125 39 18410008853571122761
-38570 142 17822305582759005566
-474 4 18113900429319726811
-5486654 2 18343299250126578321
-59682541 52 16773519850425215604
-59755656 215 18200877271034026534
-6299153 45 18334571297156329626
-6327066 14 18337668625300514373
-7808743 9 18410011039498278378
-8863177 126 11022380365917017917
-9981440 41 18334863835019800635
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.04
-16.58
-3.05
-0.98
-14.14
-1.08
--0.05
--11.85
-1.77
--3.59
-0.42
-1.48
--0.06
--1.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1101.619
-
-> <PUBCHEM_SHAPE_VOLUME>
-275.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL599428.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL599428.sdf
deleted file mode 100644
index 2cda0686eb2ff2f327758203aabbc44e74f70835..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL599428.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-45139991
-  -OEChem-10062122033D
-
- 57 61  0     0  0  0  0  0  0999 V2000
-    4.9525    1.2831   -2.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9398    0.8231    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7408    0.0010   -0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6704   -1.4896    0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4841   -0.6565    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5272    1.4885    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0218   -3.0161    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6702    2.2040    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3107    3.0282    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2152   -0.1687    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5660   -0.2819    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3568    0.6007   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6694   -0.8039    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4945    0.0632   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7146   -1.3891    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7449   -2.4576   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7348    0.1438    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6716   -1.7306    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1003   -0.0348    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7809   -0.9414    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2850   -2.2240   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8817    0.6429   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6268    1.2674    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3376   -3.2291   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1112    0.5706   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2688    2.1980    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0070    1.6607    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0147   -0.4726   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3762    1.5463    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1834   -0.5402    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5449    1.4789    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4485    0.4356    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5425    0.3831    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8539    0.7132    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4813   -0.9339    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4271    0.5881   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5674    1.6522   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6175   -0.8015    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4786   -1.8402    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6124    0.6978   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2716   -0.9503   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2917   -2.2885    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6512   -1.4129   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9538   -1.6466    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0591   -3.4460   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8349   -2.4624   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6084   -4.2618   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6985    1.9057   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4571    3.2748    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7341    1.9481    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8176   -1.2382   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6784    2.3629    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8868   -1.3525    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7512    2.2385    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5868    3.7398    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2734    3.3484    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3583    0.3831    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 22  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 26  1  0  0  0  0
-  7 18  2  0  0  0  0
-  7 24  1  0  0  0  0
-  8 23  2  0  0  0  0
-  9 27  1  0  0  0  0
-  9 55  1  0  0  0  0
-  9 56  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 24  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 28  2  0  0  0  0
- 25 29  1  0  0  0  0
- 26 48  1  0  0  0  0
- 26 49  1  0  0  0  0
- 26 50  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-45139991
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-136
-34
-90
-133
-64
-60
-139
-124
-74
-70
-111
-119
-61
-22
-117
-50
-95
-108
-51
-67
-149
-76
-83
-86
-56
-125
-47
-46
-3
-24
-12
-129
-16
-84
-122
-134
-91
-99
-21
-97
-127
-112
-115
-102
-104
-113
-41
-32
-35
-92
-48
-82
-52
-40
-55
-140
-105
-120
-72
-141
-68
-146
-14
-87
-58
-62
-109
-59
-39
-89
-54
-13
-79
-98
-138
-53
-137
-147
-123
-132
-93
-63
-116
-148
-37
-4
-57
-28
-96
-101
-5
-106
-77
-20
-100
-42
-8
-10
-15
-130
-88
-25
-27
-110
-143
-126
-45
-69
-135
-145
-17
-11
-33
-118
-9
-121
-65
-85
-80
-142
-18
-144
-43
-6
-30
-107
-31
-26
-44
-29
-36
-114
-49
-7
-19
-75
-23
-94
-38
-81
-128
-2
-78
-71
-73
-103
-66
-131
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 0.37
-13 0.3
-14 0.3
-15 0.18
-16 0.14
-17 -0.2
-18 0.72
-19 -0.18
-2 -0.57
-20 0.36
-21 -0.14
-22 0.54
-23 0.2
-24 0.16
-25 0.09
-26 0.26
-27 0.72
-28 -0.15
-29 -0.15
-3 -0.66
-30 -0.15
-31 -0.15
-32 -0.15
-4 -0.87
-42 0.4
-47 0.15
-5 -0.62
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.37
-56 0.37
-57 0.15
-6 0.31
-7 -0.62
-8 -0.71
-9 -0.8
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 4 donor
-1 5 acceptor
-1 8 acceptor
-1 9 donor
-4 4 5 7 18 cation
-5 6 8 17 19 23 rings
-6 15 16 17 19 20 21 rings
-6 25 28 29 30 31 32 rings
-6 3 10 11 12 13 14 rings
-6 5 7 18 20 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-02B0C81700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.8432
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.008
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18259985947117991779
-10165383 225 18340487777767749801
-10411042 1 17907856555503617959
-10670039 82 18410005555458349567
-10730089 173 18410294718109839995
-10835480 77 17989489632649534200
-11135926 11 18187640285149426375
-11136131 41 17970907757091284435
-11475781 23 18130797745911925884
-12144603 126 17967817181093961740
-12236239 1 17967535696155958734
-12539745 222 16515971488878066467
-12838862 33 18335972100486952549
-14257110 125 18335422357567885533
-14294032 229 18114742621315777660
-14394314 77 18409167680285265937
-150020 25 17918277558927625880
-15021287 119 17167865283347693876
-15131766 46 15287924790575493078
-15183329 4 17676483982627986854
-15297060 5 18343868797197239515
-15328829 1 17894343376612447584
-15439362 3 18267868294059076271
-15461852 350 17775276201626074815
-1577012 14 18333724702365775835
-18608769 82 18341898553954697867
-20554085 129 17988350508454595658
-21033648 29 17845919836769339762
-21150785 3 12607403300130130744
-21756936 100 18412821400521381047
-23522609 53 17386588962829678596
-23559900 14 18059850722499430737
-23569943 247 16444163393368105778
-24771293 8 18041837459080198156
-3918712 181 18269551638045645033
-4073 2 18187930642477558770
-4403749 210 17130414895758002542
-44280117 145 18058163011122297015
-58083652 198 16298660693946384700
-6299153 45 18187925041634197050
-99344 41 18410012113240563775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.94
-24.92
-2.82
-1.11
-20.52
-0.73
-0.25
--12.32
--2.35
--5.91
--0.03
-2.2
--0.22
--0.14
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1343.699
-
-> <PUBCHEM_SHAPE_VOLUME>
-327.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL600795.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL600795.sdf
deleted file mode 100644
index 5bba5ff8721f3f3e68fcdd283976d043d18c53fa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL600795.sdf
+++ /dev/null
@@ -1,286 +0,0 @@
-46232443
-  -OEChem-10062122033D
-
- 34 36  0     1  0  0  0  0  0999 V2000
-   -1.0290   -1.7478   -1.7560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2649    2.4698    0.8742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0260   -3.2748   -0.2436 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4334    1.8415   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2351   -0.7787    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2699    1.2188   -1.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2282    0.2800   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9980    2.2907   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7181    1.1975    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8691    0.2706   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1761   -1.0892   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1661    0.7825    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6780    0.9358   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1051   -0.1392    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9440    0.7970    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1282    0.1356    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0620   -1.9559   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0519   -0.0842    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8519   -0.0059   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0000   -1.4533    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0175   -0.6645   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1586   -1.0264    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6579    0.7040   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3436    2.6123   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9210    1.9230   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1904    3.2155   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5188    1.2652   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2032    0.9939    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2808   -0.1682    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7886    0.2911    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7145    0.2905   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6895   -2.1282    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7877   -0.8863   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0485   -1.5438    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  2 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 22  2  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 23  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 26  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 28  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 20  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 33  1  0  0  0  0
- 22 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46232443
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-13
-41
-19
-42
-47
-32
-45
-49
-40
-18
-44
-48
-16
-27
-34
-12
-46
-20
-38
-26
-22
-35
-24
-28
-31
-43
-21
-9
-37
-6
-7
-11
-14
-2
-33
-30
-25
-29
-4
-5
-39
-15
-10
-3
-8
-1
-36
-17
-23
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-11 0.18
-12 0.18
-13 -0.15
-14 0.31
-15 -0.15
-16 -0.15
-17 0.19
-18 -0.15
-19 -0.15
-2 -0.18
-20 -0.15
-21 -0.15
-22 0.16
-27 0.15
-28 0.15
-29 0.15
-3 -0.19
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.36
-5 -0.62
-6 0.42
-7 -0.14
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 4 acceptor
-1 5 acceptor
-6 5 10 14 19 21 22 rings
-6 7 11 12 17 18 20 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-02C1737B0000000D
-
-> <PUBCHEM_MMFF94_ENERGY>
-76.3416
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.403
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 17769362062009961200
-11046707 91 18334294275279748785
-11089746 13 11239707557972129050
-11370993 144 17275388698581146498
-11796584 16 18198626536878710614
-12011746 2 18342174436983507805
-121448 382 9655574106594606797
-12553582 1 17967808396772816747
-12633257 1 17059791038511321843
-12670546 177 15719396139953375738
-12714826 92 18408317770169765317
-12788726 201 17604694578985094085
-128620 24 16225766333026377380
-13004483 165 15838710885487193767
-13224815 77 17385715915836915816
-13675066 3 17346882230353642552
-13726171 33 17983050917911363764
-13911987 19 14562830871081703614
-14251751 93 17968656008505372198
-14251764 30 17895488040910276923
-15209289 33 18334297590820714235
-15238133 3 16629984169032773264
-15295992 7 16917068880164849433
-15537594 2 18041005041723156475
-16752209 62 18115847677560806733
-17349148 13 11743830357140345944
-17804303 29 18272376403443363569
-1813 80 18113910397991269813
-19422 9 18260274069981688413
-200 152 16515407365084535496
-20291156 8 18114742736756810357
-21033648 29 16988553555298011401
-21634736 98 17896043298560919892
-21731516 1 18115578387279863501
-22950370 63 17968669310061428939
-23402539 116 16877944902290338228
-23503958 8 18412546547798593819
-23559900 14 18272085045483719609
-23566358 27 18118132591187930372
-23598288 3 17605265194890603997
-2838139 119 14835573406417470785
-3268164 11 11097862903613479209
-465052 167 18190194553998596899
-59755656 215 18130504129347518885
-602551 16 18342176661507626242
-6328613 192 11887675109402252706
-6786 2 16377167761363463061
-7970288 3 18042690679196465627
-9981440 41 9655580699111203525
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-438.37
-9.66
-2.43
-1.72
-8.31
-0.62
-0.1
-3.29
--1.45
--3.45
-0.5
-0.32
--0.25
-0.08
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-947.482
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL602123.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL602123.sdf
deleted file mode 100644
index ab5b495b234ab9ddbecfa7b10b8a1ea746b79c00..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL602123.sdf
+++ /dev/null
@@ -1,367 +0,0 @@
-46228951
-  -OEChem-10062122033D
-
- 45 48  0     0  0  0  0  0  0999 V2000
-   -2.9951    4.0173    0.4928 F   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6291    3.2360   -0.1093 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4695    4.9635    0.0755 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9029    0.3261   -1.3472 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7401    0.4363   -0.1689 F   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9226    1.3783    0.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4699    1.3033    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9707   -3.6584    2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0819   -0.9034    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2237   -1.6096    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3371   -1.4814    1.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2122   -2.9022   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2469    0.4965    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3820   -0.8235    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9179   -1.6937   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9903    0.4561   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0900   -1.3302   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1555    0.8487   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8553   -2.7966    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1867    1.7874    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6992   -0.0343   -2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1758    1.3857    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1143    0.9004    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9689    3.1601    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3936    2.7583    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6788    3.6454    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5283   -1.5788    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2144   -0.9030    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7028   -0.9155    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5867   -2.8765   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9357   -1.5499    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8195   -3.5107   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9941   -2.8476   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3952    0.3163   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9899   -1.0779    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6131   -3.7126   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5075   -2.0080   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8748    1.8499   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8166    0.3020   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3434   -0.1483    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1365    0.9500   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6883    0.0765    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6842   -3.4091   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8654   -4.5205   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9515   -3.3467   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 20  1  0  0  0  0
-  8 19  2  0  0  0  0
-  9 31  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 28  2  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 22  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  2  0  0  0  0
- 17 21  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 38  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 24  2  0  0  0  0
- 21 39  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 25 26  2  0  0  0  0
- 27 28  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 30  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 42  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 43  1  0  0  0  0
- 31 33  2  0  0  0  0
- 32 33  1  0  0  0  0
- 32 44  1  0  0  0  0
- 33 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46228951
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-31
-104
-57
-12
-67
-92
-64
-58
-46
-35
-42
-51
-20
-10
-53
-72
-70
-71
-47
-5
-93
-66
-65
-103
-80
-27
-82
-85
-99
-34
-102
-83
-48
-33
-81
-75
-69
-18
-6
-100
-17
-40
-86
-61
-21
-45
-79
-29
-90
-2
-74
-84
-98
-38
-16
-28
-78
-32
-101
-7
-91
-89
-68
-96
-87
-39
-4
-52
-3
-94
-37
-44
-36
-95
-88
-23
-8
-105
-9
-19
-77
-24
-13
-54
-56
-59
-25
-73
-55
-15
-50
-63
-26
-11
-62
-14
-30
-60
-43
-106
-22
-97
-41
-76
-49
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-45
-1 -0.19
-10 -0.57
-11 -0.55
-12 -0.55
-13 -0.55
-14 0.12
-15 0.12
-16 0.08
-17 -0.15
-18 -0.15
-19 0.69
-2 -0.19
-20 0.08
-21 -0.15
-22 0.12
-23 -0.15
-24 0.19
-25 0.19
-26 0.19
-27 0.09
-28 0.54
-29 -0.15
-3 -0.19
-30 -0.15
-31 0.08
-32 -0.15
-33 -0.15
-34 1.3
-35 0.37
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.34
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-5 -0.34
-6 -0.34
-7 -0.17
-8 -0.57
-9 -0.36
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 10 acceptor
-1 11 donor
-1 12 donor
-1 13 donor
-1 7 acceptor
-1 8 acceptor
-1 9 acceptor
-5 11 12 14 15 19 rings
-6 14 15 16 17 18 21 rings
-6 20 22 23 24 25 26 rings
-6 27 29 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02C165D700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-117.7536
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.984
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10462674 369 17171552040072758731
-11135609 12 18334583468734541147
-11227688 84 18053093206340942647
-11297010 23 16174245051889970541
-11488393 25 18118410785231230481
-14068700 686 18270961250527362262
-14659021 117 18264763277489986209
-14790565 3 17260190995243782641
-14840074 17 17846775230392194934
-15064986 266 18268436737506744663
-15250474 111 17975124349528914546
-15274700 242 17753609040821124683
-15927050 60 17476643547922583820
-16628084 112 17687738338941728503
-19246450 95 10086813467962185094
-19315092 285 16700593810064057059
-19611394 137 18189344639884340570
-21796203 349 18052283926896403627
-23559900 14 18338223943018111145
-4073 2 18337675204958426642
-4280585 95 18263629715208467481
-550186 72 18411418384861412508
-57527452 28 15840112604495125181
-613672 6 18338497712870764323
-6431902 208 18411698789958100183
-6669772 16 17836366325769636180
-6673363 416 18342187678980436324
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-617.64
-16.3
-5.3
-1.35
-18.72
-3.35
--0.46
--10.49
--2.26
--2.73
-1.14
--2.63
--0.84
-1.13
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1376.201
-
-> <PUBCHEM_SHAPE_VOLUME>
-329.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL602471.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL602471.sdf
deleted file mode 100644
index 9cf919f848dbe9fca02c1d43d33eeb5bcd15454b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL602471.sdf
+++ /dev/null
@@ -1,352 +0,0 @@
-46232555
-  -OEChem-10062122033D
-
- 42 44  0     1  0  0  0  0  0999 V2000
-    2.0494   -1.1959    2.2600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.8778    0.7766   -1.9607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.1209   -3.7554    1.3073 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2573    1.5851   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0056   -2.0504   -0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9806    2.9309    0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5269   -3.8110   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0446    1.0675    0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.5022   -0.3290    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9659    1.9074   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3758    1.2851   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2169    2.0048    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0403    0.9565   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7113    2.5831    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6426    3.1877    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0869   -1.4126    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3407   -0.5351   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6852    3.5142    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4083    0.3475   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7171    0.7030   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5104   -2.7023    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7642   -1.8249   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3492   -2.9084   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9477    1.9964    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8038   -0.2492   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6670   -1.5959   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8592   -2.4757   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4529    1.0876    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0595    1.5029    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8814    2.7921    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5610    2.5605   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2170   -0.0450   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4169    3.9411    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9123    4.5241    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1572   -0.6493   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4175   -2.0029   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6787   -3.9125   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9456    2.3467    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7986    0.1861   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7019   -2.0822   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2454   -4.5225   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5707   -4.1439   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  5 27  2  0  0  0  0
-  6 14  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 41  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 16  1  0  0  0  0
-  9 17  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 15  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 19  2  0  0  0  0
- 12 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 21  2  0  0  0  0
- 17 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 25  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 24 38  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 39  1  0  0  0  0
- 26 27  1  0  0  0  0
- 26 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46232555
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-14
-48
-76
-16
-91
-74
-70
-60
-43
-57
-77
-9
-86
-93
-83
-46
-58
-89
-33
-94
-66
-92
-71
-85
-79
-78
-53
-6
-17
-39
-12
-22
-65
-13
-35
-41
-61
-50
-95
-24
-51
-96
-18
-20
-10
-75
-11
-88
-2
-49
-38
-36
-32
-37
-8
-69
-80
-40
-84
-27
-59
-73
-63
-25
-28
-4
-67
-44
-31
-68
-56
-7
-23
-30
-45
-26
-47
-62
-90
-55
-29
-21
-82
-5
-34
-81
-72
-87
-54
-1
-42
-52
-3
-19
-15
-64
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-36
-1 -0.18
-10 0.08
-13 -0.15
-14 0.31
-15 -0.15
-16 0.18
-17 0.18
-18 -0.15
-19 -0.15
-2 -0.18
-20 0.03
-21 0.19
-22 -0.15
-23 -0.15
-24 0.16
-25 -0.18
-26 -0.14
-27 0.62
-3 -0.19
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.37
-42 0.37
-5 -0.57
-6 -0.62
-7 -0.8
-8 0.42
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 donor
-6 10 11 13 14 15 18 rings
-6 6 11 14 19 20 24 rings
-6 9 16 17 21 22 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02C173EB0000000E
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.5261
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.554
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10042902 136 18339085886792321852
-10369192 42 17414681506658442928
-10462674 125 14326879119881732239
-10622 236 17970337114318783387
-10928967 22 18119822308668121898
-11186622 123 18335701594281410578
-11315621 136 18335423478169280180
-11443803 9 17970629826222579212
-117089 54 18271257014328232070
-11796584 16 18198069066791791500
-12403259 118 10015579489353172397
-12422481 6 17060345128221421471
-12596602 18 17632306725803497161
-13383661 66 17559699264562938110
-13533116 47 18340769364091622705
-1361 2 18338795736172363235
-13631057 29 18411425012037589588
-13965767 371 11167942420688684936
-14251740 57 18343580754693384250
-14931854 50 18186524314669096862
-15001296 14 18335977606270652241
-150020 26 17199665173952932678
-15003188 105 18114731694712806722
-15250474 111 18191023408986439418
-15537594 2 18336279950319595249
-17138139 8 18260838081213940690
-17492 89 18413106143266200453
-17909252 39 18342181059575483362
-20715895 44 8646501699358806207
-21033648 29 15553591873485796800
-21054139 6 18260836982087116556
-21703447 108 18270108162653885105
-22950370 63 18411987922887782365
-23379529 103 17692819181826392206
-235170 7 15647346181908272944
-23559900 14 18198052595687565840
-25222932 49 18270960279416088430
-444735 86 18334573572491996443
-463206 1 18120653789047235035
-4756261 7 18046590553231070410
-5104073 3 17988926652188743793
-7970288 3 18412262818112064151
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-530.41
-14.1
-4.83
-1.28
-14.84
-1.37
-0.21
-13.54
--3.36
-2.19
-0.64
--1.96
-0.44
--1.35
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1140.39
-
-> <PUBCHEM_SHAPE_VOLUME>
-294.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL602472.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL602472.sdf
deleted file mode 100644
index b9db656f042bd8ca59d30172cf369068240e45ba..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL602472.sdf
+++ /dev/null
@@ -1,442 +0,0 @@
-46232556
-  -OEChem-10062122033D
-
- 45 48  0     1  0  0  0  0  0999 V2000
-    1.9915   -2.3054    0.7137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    5.4703    1.8870    0.5512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.9151   -3.4962   -1.1543 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6060   -1.9080    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4353    1.6636    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4923    0.0258   -0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2850    1.2110   -1.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7365    0.1158    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.4845   -1.0690    0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.7807   -1.1627    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4647    0.5323    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9561   -1.0355    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2892    0.6406    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4090    0.8264   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1020    1.0361    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1458    1.3153   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1046    1.1551    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0338    1.7081   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2694    1.5497    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2337    1.8264   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9279    0.4879    1.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
-    3.8049   -0.2757    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6760    0.8788    2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4398   -1.5578    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9807    0.3018    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2506   -2.2628   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7915   -0.4032   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4266   -1.6855   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3306    0.9287    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0385   -1.6430   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8992   -1.7916    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3729   -1.1723    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2916    0.4217    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2913    0.7663   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4970    0.1437   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9150    0.7235   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1191    0.9572    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0325    1.9303   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1355    2.1346   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0943   -0.1164    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1471    1.8635    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4019    0.1220    3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9471    0.9745    3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7109    0.0323   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0576   -2.2345   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  1  0  0  0  0
-  2 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 12  2  0  0  0  0
-  5 19  1  0  0  0  0
-  5 21  1  0  0  0  0
-  6 12  1  0  0  0  0
-  6 35  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 14  2  0  0  0  0
- 13 15  2  0  0  0  0
- 13 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 37  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 25  2  0  0  0  0
- 23 41  1  0  0  0  0
- 23 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 44  1  0  0  0  0
- 28 45  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-46232556
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-23
-84
-321
-325
-254
-76
-403
-326
-531
-85
-361
-195
-196
-441
-11
-266
-207
-481
-428
-228
-530
-63
-503
-314
-420
-86
-285
-474
-179
-462
-260
-480
-209
-18
-72
-453
-137
-60
-536
-4
-256
-346
-286
-112
-308
-125
-197
-208
-341
-500
-334
-541
-58
-200
-378
-369
-29
-69
-310
-232
-175
-50
-473
-24
-345
-255
-292
-37
-193
-328
-358
-2
-71
-492
-90
-502
-124
-483
-391
-272
-74
-433
-5
-67
-377
-423
-432
-242
-315
-122
-472
-349
-75
-79
-62
-31
-3
-343
-30
-265
-277
-26
-318
-59
-167
-93
-526
-227
-113
-51
-231
-188
-164
-234
-289
-46
-182
-392
-244
-15
-396
-22
-302
-376
-166
-222
-25
-49
-169
-117
-290
-103
-36
-344
-241
-92
-7
-271
-44
-6
-27
-94
-14
-65
-19
-81
-1
-118
-163
-33
-20
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.18
-10 -0.2
-11 -0.03
-12 0.63
-13 -0.15
-14 0.16
-16 0.31
-17 -0.15
-18 -0.15
-19 0.08
-2 -0.18
-20 -0.15
-21 0.42
-22 -0.14
-24 0.18
-25 0.18
-26 0.19
-27 -0.15
-28 -0.15
-29 0.1
-3 -0.19
-30 0.1
-31 0.1
-32 0.1
-33 0.15
-34 0.15
-35 0.37
-36 0.37
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-44 0.15
-45 0.15
-5 -0.36
-6 -0.8
-7 -0.62
-8 -0.07
-9 -0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 4 acceptor
-1 5 acceptor
-1 6 donor
-1 7 acceptor
-6 15 16 17 18 19 20 rings
-6 22 24 25 26 27 28 rings
-6 7 11 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02C173EC00000017
-
-> <PUBCHEM_MMFF94_ENERGY>
-89.6462
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.554
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18271806891513689344
-10316853 100 18408608088663843802
-10692045 39 13038918668190170604
-11135609 127 12685098136874555734
-117089 54 17414170018576433302
-11796584 16 17894630396434031523
-11991303 11 17907862808343050001
-12596602 18 17846503633987711233
-12623949 98 18058743398716819510
-12633257 1 15554439687102615168
-12778500 126 17417542323389677723
-13402501 40 18335426759145200690
-13533116 47 17918274263785318315
-13583140 156 17917699185077024337
-13617811 41 15502370154043721413
-13673619 4 18343587309214372156
-13782708 43 18190182287561728994
-14251757 52 7925647596462227575
-14251764 30 18128826248443962646
-14556957 393 14707203297728998831
-14739800 52 10879723031158307799
-14767858 380 15719392836822844481
-14951699 99 12534756372229074882
-15131766 46 16842451734986234857
-15183329 4 17167578289886509965
-15238133 3 12463566301196206170
-15352257 5 18411703179546642887
-15475509 35 18131353003146675802
-15537594 2 17632572769073456628
-15721738 202 17989210321672216147
-1813 80 17675924296163888989
-18222031 100 17967531285525401585
-20554085 129 12823302278052252157
-20567600 75 18412258407565519701
-20715895 44 10881403140522552094
-21033650 10 16444760324707204628
-21150785 3 13479134618960274201
-21315763 76 12612759012267675782
-21623969 137 18411979165786803130
-21774942 28 11026059288277628414
-21987483 16 16341994707104597823
-23016692 55 17603586331192975229
-23522609 53 16588876642333501973
-23559900 14 17968096490695511673
-239999 70 18113899386238805208
-25222932 49 17677038140392788122
-2838139 119 8935001430501216179
-3004659 81 17749108928686169865
-3459 39 13686021943324815891
-345986 75 16844725318583102234
-34797466 226 18113900498229367436
-3737641 26 18199474251410880710
-4325135 7 17095240350174301436
-4340502 62 18200869678101468584
-437795 51 18202003278726352272
-437815 12 18333452054264257069
-439807 62 18040997285065148938
-4516262 110 17273396486755375888
-46194498 28 18040998474918731444
-465052 167 17632863005852009812
-5385378 56 12895087183957635692
-54039377 194 17560246808979838814
-57724786 102 12103261821216078234
-59755656 215 18186799180250126203
-7237137 82 16009018459424334917
-8509985 295 12463567366437792114
-86090 222 18411140225230053258
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-550.99
-17.45
-2.57
-1.76
-24.14
-1.48
-0.31
-9.19
-0.57
--2.47
--0.7
--1.18
--0.45
-2.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1193.955
-
-> <PUBCHEM_SHAPE_VOLUME>
-304.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL60254.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL60254.sdf
deleted file mode 100644
index 66107d685af05b488b855257f0236b7a6666863e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL60254.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-5287736
-  -OEChem-10062122033D
-
- 66 69  0     1  0  0  0  0  0999 V2000
-   -2.3900    1.6704   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2791   -0.6179    1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8199    2.0076   -2.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1500    0.6763   -1.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8000    2.4590    2.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0338   -6.4895   -0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3027    2.2802    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3103    2.1486   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5502   -2.1262    0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0043   -1.0890    2.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5256    2.1410    1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1544   -0.5784    0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5328    0.7956    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.7807    1.7355   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -4.2017    3.2077   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0629    0.8996    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6194    3.4329   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7056    3.2428    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0449   -1.1680    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5251    1.8233   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7784   -2.5704    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1239    1.7347   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1943    2.1411    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8743    1.2440   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8296   -3.3865   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4769   -3.0711    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1906    1.1598   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5104    2.0568    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5085    1.5661    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5793   -4.7033   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2265   -4.3879   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2778   -5.2039   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8845    1.4775    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8336    0.4390    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5489   -0.9161    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0115    0.8303   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4420   -1.8799   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9048   -0.1334   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6200   -1.4886   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3274   -1.3598    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1894    1.0032    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9317    1.3548   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5172    3.7859   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0693    3.6180    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4789    0.0813    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4628    0.7511   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6985    4.4608   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8144    2.7817   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6715    3.1252   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7924    4.1649    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8946    2.4224    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6725   -1.0561   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5717    2.5366    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6271    0.9231   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8610   -3.0468   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6455   -2.4484    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4029   -5.3369   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2078   -4.7655    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7416    0.4417   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9843    2.7658    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2362   -2.9398    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8243    0.1644   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0812   -6.6669   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3158   -2.2389   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6038    2.7095   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7331   -2.4237    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 20  1  0  0  0  0
-  2 19  2  0  0  0  0
-  3 20  2  0  0  0  0
-  4 27  1  0  0  0  0
-  4 59  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 60  1  0  0  0  0
-  6 32  1  0  0  0  0
-  6 63  1  0  0  0  0
-  7 33  2  0  0  0  0
-  8 36  1  0  0  0  0
-  8 65  1  0  0  0  0
-  9 40  1  0  0  0  0
-  9 66  1  0  0  0  0
- 10 40  2  0  0  0  0
- 11 16  1  0  0  0  0
- 11 18  1  0  0  0  0
- 11 51  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  1  0  0  0  0
- 12 52  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 42  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 43  1  0  0  0  0
- 15 44  1  0  0  0  0
- 16 45  1  0  0  0  0
- 16 46  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 47  1  0  0  0  0
- 17 48  1  0  0  0  0
- 18 49  1  0  0  0  0
- 18 50  1  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 26  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 28  1  0  0  0  0
- 23 53  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 54  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 31  2  0  0  0  0
- 26 56  1  0  0  0  0
- 27 29  1  0  0  0  0
- 28 29  2  0  0  0  0
- 29 33  1  0  0  0  0
- 30 32  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 32  1  0  0  0  0
- 31 58  1  0  0  0  0
- 33 34  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 36  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 40  1  0  0  0  0
- 36 38  2  0  0  0  0
- 37 39  2  0  0  0  0
- 37 61  1  0  0  0  0
- 38 39  1  0  0  0  0
- 38 62  1  0  0  0  0
- 39 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5287736
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-44
-47
-18
-52
-23
-31
-36
-17
-19
-14
-68
-45
-65
-55
-32
-34
-11
-51
-4
-67
-13
-39
-59
-16
-42
-26
-57
-43
-49
-5
-10
-66
-24
-46
-7
-61
-54
-15
-3
-22
-38
-28
-64
-50
-2
-63
-58
-27
-62
-56
-33
-35
-40
-37
-41
-8
-20
-9
-60
-53
-48
-12
-21
-30
-6
-25
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-54
-1 -0.43
-10 -0.57
-11 -0.9
-12 -0.73
-13 0.3
-14 0.28
-16 0.27
-18 0.27
-19 0.54
-2 -0.57
-20 0.63
-21 0.09
-22 0.09
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.08
-28 0.08
-29 0.09
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.08
-33 0.4
-34 0.09
-35 0.09
-36 0.08
-37 -0.15
-38 -0.15
-39 -0.15
-4 -0.53
-40 0.63
-5 -0.53
-51 0.36
-52 0.37
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.45
-6 -0.53
-60 0.45
-61 0.15
-62 0.15
-63 0.45
-64 0.15
-65 0.45
-66 0.5
-7 -0.57
-8 -0.53
-9 -0.65
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 10 acceptor
-1 11 cation
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-3 9 10 40 anion
-6 21 25 26 30 31 32 rings
-6 22 23 24 27 28 29 rings
-6 34 35 36 37 38 39 rings
-7 11 13 14 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-40
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-165
-
-> <PUBCHEM_CONFORMER_ID>
-0050AF3800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-125.3382
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.334
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10290309 65 18047748200428628366
-10462674 125 15546817039528730382
-10462674 296 17978229692303424551
-10864689 126 18267303136713179330
-10940486 97 18261399991622298853
-11014199 57 17831300866962714330
-11524674 6 18341610374438332885
-11796584 16 18411705370391167380
-12422481 6 17750235799451105569
-12522641 33 18265330613407181893
-13008946 267 17765444141466251697
-14028597 1 17630052560254460705
-14040221 299 18269835320677393238
-14068700 686 17765425831186965752
-14444916 359 18339654321957309777
-15230672 131 18336264536014448138
-15274700 242 16733251383851332048
-15297060 5 18272374122953308835
-15361156 5 17968670426858654644
-15400415 2 18338232644284619389
-15439362 3 17903917756986609445
-15927050 60 18411415077810071007
-15968369 26 17107321508455515367
-21133410 171 17329655236509968114
-21133410 52 15823810518497941724
-23516275 137 17974309632781665443
-23559900 14 18411133649471722456
-244849 19 17702366533126127784
-4017518 198 18338801113555593383
-4073 2 18340763849343695512
-45266715 3 18198334066759004997
-508706 21 18340763853211115391
-5265222 85 18335425642506295317
-6371380 46 18342734079480308561
-653340 110 18195235839742821122
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.53
-16.51
-6.62
-1.46
-7.4
-12
--0.09
--7.99
-0.72
--10.73
-1.19
-0.7
--0.77
-0.38
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1649.613
-
-> <PUBCHEM_SHAPE_VOLUME>
-401.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL604087.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL604087.sdf
deleted file mode 100644
index e0fc24d72c2dce343d10c5f2dd297e9c30b9ed8a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL604087.sdf
+++ /dev/null
@@ -1,394 +0,0 @@
-25057409
-  -OEChem-10062122033D
-
- 60 63  0     0  0  0  0  0  0999 V2000
-    3.2124   -2.7910   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7566    3.3112    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3211    3.9760   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5082   -2.2952   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6086    1.5743   -0.7726 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0280   -0.8653    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9202   -1.6561    1.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0478    3.1762    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9937    2.0987    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3294    0.7855   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4685    2.6089    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7610    0.4191   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3339   -0.2001   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6632    2.4142    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0136    0.1218    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6784    1.4276    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1751   -2.2198   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9232   -3.0207   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3089   -3.3898    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1337   -2.6388    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4400   -2.9800    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8049   -4.1536   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4271   -4.5228   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3702   -4.9048   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2927    0.0016    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9296   -1.4219    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3473    1.0044    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5796    0.3355   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6886    2.3408    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9754    2.6745   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9209    1.6718   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4652    2.8860    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6563    4.2316   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9147    3.8163    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9092    3.7998   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1801    3.4180    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7159    2.2012    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7859   -0.2583   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1772   -0.1195    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5807    1.2704   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6604   -1.1938   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3883    3.4301    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6529    1.6926    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0943   -0.5179    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0572   -1.7871    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1095   -2.9802    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2771   -3.6841    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6140   -4.4655   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3368   -5.1172   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4630   -5.7861   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5210   -0.8938    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3447    0.7114    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3304   -0.4323   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9385    1.8566   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5057    2.3890    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9658    2.2765   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8570    3.7874    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8548    3.7897   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3898    3.9223   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7562    5.3161   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 29  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 30  1  0  0  0  0
-  3 33  1  0  0  0  0
-  4 26  2  0  0  0  0
-  5 11  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 35  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 13  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 41  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 42  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 22  2  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 19 23  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 48  1  0  0  0  0
- 23 24  2  0  0  0  0
- 23 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 27  2  0  0  0  0
- 25 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 53  1  0  0  0  0
- 29 30  2  0  0  0  0
- 30 31  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 33 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 33 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-25057409
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-4
-61
-71
-41
-50
-25
-60
-11
-15
-18
-68
-39
-72
-65
-56
-57
-32
-70
-49
-37
-58
-59
-26
-33
-31
-10
-24
-20
-69
-8
-22
-29
-1
-43
-7
-54
-36
-45
-17
-66
-21
-42
-16
-5
-53
-6
-48
-67
-62
-30
-38
-51
-46
-13
-3
-47
-12
-64
-40
-55
-27
-2
-63
-14
-35
-52
-23
-28
-44
-34
-9
-19
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-10 -0.14
-11 0.27
-12 0.41
-13 -0.15
-14 -0.15
-15 0.12
-16 -0.15
-17 0.54
-18 0.09
-19 -0.14
-2 -0.36
-20 -0.15
-21 0.44
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.09
-26 0.54
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.36
-30 0.08
-31 -0.15
-32 0.28
-33 0.28
-4 -0.57
-40 0.36
-41 0.15
-42 0.15
-43 0.15
-44 0.37
-45 0.15
-48 0.15
-49 0.15
-5 -0.9
-50 0.15
-51 0.37
-52 0.15
-53 0.15
-54 0.15
-6 -0.55
-7 -0.73
-8 0.14
-9 -0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-6 18 19 20 22 23 24 rings
-6 25 27 28 29 30 31 rings
-6 5 8 9 10 11 12 rings
-6 9 10 13 14 15 16 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-017E588100000004
-
-> <PUBCHEM_MMFF94_ENERGY>
-110.6665
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.924
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-100830 39 18267024036921870658
-10556698 54 17982183213977958533
-10675989 125 18050286960235042217
-10864689 126 18412545401559705940
-11136131 41 18335413522947538314
-11204353 107 18196933490804042632
-11513181 2 18343585139760587991
-11621639 148 18121511408750442683
-12107183 9 18335689526299411818
-13347071 3 18195252350336241356
-14223995 32 18412255152070051720
-14347329 18 18340482357001895778
-14705955 166 17749966581910379115
-15198563 99 17982161525042895583
-15297060 5 18343025484247263225
-15320467 1 18267303312385170025
-15400415 2 18411135797150516521
-15419008 42 17988095460796578198
-16067689 134 16396906069774044873
-16067689 302 18340202974782352093
-16728433 281 18339659918485008044
-16992787 43 18411134711694194589
-16993438 75 18336549437847157482
-17899979 129 18197219148656249909
-19053607 189 18267570347697701857
-19246450 95 18339344333136353266
-19309040 13 18058449803711345949
-19611394 137 17539136460040847251
-20609170 92 18270415962117441444
-21033648 144 18270413783493803851
-21049683 118 16807867430368659019
-21133410 127 18042687187298461516
-21133410 38 17986121721133542329
-21792964 463 17534633908923170668
-21859007 373 18199743829807852720
-21987440 362 18409453557602819134
-23522609 53 17414716463809058809
-23559900 14 18052250696881776147
-2838139 119 18410854386671979942
-3388396 114 18268972337129986143
-3418910 222 17039797734215606232
-354706 109 18267562754042983249
-376196 1 18335983056706191371
-4144715 1 18187938313031206466
-437795 96 17839170054544841752
-4403749 210 18338228379814689104
-44249763 50 17843958385350772154
-50150288 127 16485028855721416753
-5047190 92 18339085861782744953
-5085150 59 18340474604496145138
-5265222 85 18410291449872557577
-5372103 7 17677587836504370135
-53794403 172 18050003299435982001
-5776283 40 18194136118131490646
-6036956 94 18118124899407899293
-7288768 16 18113335310724540019
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-640.7
-18.36
-7.37
-0.94
-15.9
-4.26
--0.08
--25.44
-3.17
--6.24
-1.16
--0.41
-0.38
-2.29
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1387.145
-
-> <PUBCHEM_SHAPE_VOLUME>
-347.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL604712.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL604712.sdf
deleted file mode 100644
index d989484e637cda6905aa284d7411d5c004e61209..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL604712.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-10429593
-  -OEChem-10062122033D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-    4.4058    3.0936    1.2163 F   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1342    0.0136   -1.1284 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4316    0.6614    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9108   -2.4302   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2576    0.0413    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2694   -2.9751    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0636   -2.7225    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3327   -0.6876    0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4262   -1.4705    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9945   -1.8382    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8186    0.4903    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1238   -0.7950    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1346   -1.9224   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1147   -2.0004    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3388    0.9177    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1056    2.2630   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1388   -1.3793    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7579    2.0274   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9483    2.9574    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3834    3.0947   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6145   -1.2428    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7273   -0.2564    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9206   -0.6011   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5288    0.9700    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5728    1.8951    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9645    0.3240   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7906    1.5722    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5872    1.0040    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5423    1.0509   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1707   -1.5676   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6370   -1.5310   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1509   -3.0153   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0601   -3.0944    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6465   -1.6073    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1740   -1.7271    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5827   -3.9380    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5181    2.9768   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6204    1.6015   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9304    1.3456   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9839    2.9101   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8586    2.6688    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1451    4.0390    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6476    3.2762    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2650    4.0709   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2380    2.5986   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2184    0.3215    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0723   -1.5654   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6146    1.2499    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6033    2.2923    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 21  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 15  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 36  1  0  0  0  0
-  7 17  2  0  0  0  0
-  8 17  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 46  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 13  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 17  1  0  0  0  0
- 13 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 13 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 18 37  1  0  0  0  0
- 18 38  1  0  0  0  0
- 18 39  1  0  0  0  0
- 19 40  1  0  0  0  0
- 19 41  1  0  0  0  0
- 19 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 22  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 24  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 47  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 27  1  0  0  0  0
- 26 27  2  0  0  0  0
- 27 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10429593
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-9
-8
-2
-6
-5
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.19
-10 -0.33
-11 0.48
-12 -0.18
-15 0.57
-16 0.06
-17 0.35
-2 -0.19
-21 0.54
-22 0.09
-23 -0.15
-24 -0.15
-25 0.19
-26 0.19
-27 -0.15
-3 -0.57
-36 0.27
-4 -0.57
-46 0.37
-47 0.15
-48 0.15
-49 0.15
-5 -0.66
-6 0.3
-7 -0.71
-8 -0.49
-9 0.48
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 6 donor
-1 8 donor
-3 9 13 14 hydrophobe
-4 16 18 19 20 hydrophobe
-5 5 9 10 11 12 rings
-5 6 7 10 12 17 rings
-6 22 23 24 25 26 27 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-009F249900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-101.5376
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.916
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18113626659994048993
-10411042 1 17832711540930121483
-10670039 82 18334576867306659284
-10763959 59 18413394246226846444
-11101153 10 18267300031351552221
-11595378 159 17095511869058195188
-11796584 16 10375603568277976166
-12107183 9 18045771296292509466
-12390115 104 18340216210657890867
-12403259 415 18341895220869438064
-12596602 18 15864075372825072112
-12769317 202 18342730780981783320
-12925494 130 18337952273605205321
-13402501 40 18412262822359597376
-14347329 18 18411412895623397440
-14848178 96 18339634534315054944
-15183329 4 18272376343704120554
-17844677 252 18339366361337064232
-20645477 56 18409452483497153323
-21033648 144 18115582648013911919
-21033648 29 18341604954100174880
-21236236 1 18410573998495341071
-21279426 13 18342745087913394212
-21315763 129 18341047519111374054
-21315764 268 18335134272003679013
-21709351 56 18273213119097058094
-221357 26 18201719608815339072
-22393880 68 18343300384013762122
-22956985 138 16598741821735860795
-23559900 14 18200027318697580530
-2747138 104 18044104668302787259
-283562 15 18334571374408173123
-2838139 119 18412537704655791806
-350125 39 18410856581927035489
-3552219 110 17773326841020870435
-4073 2 18040725774971734506
-4371632 12 16412070997488214209
-469060 322 16515681152333303663
-497634 4 17346041194448391995
-508706 21 18337945804724275400
-5104073 3 18114460080764717050
-5283173 99 18413388752504764880
-6327066 14 18190175699018392597
-7808743 9 18408601452859594211
-9981440 41 18260552212491416283
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-509.44
-15.62
-3.69
-1.03
-17.35
-0.88
--0.19
-9.06
--1.66
--3.4
-0.19
--0.47
-0.24
-1.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1106.042
-
-> <PUBCHEM_SHAPE_VOLUME>
-282
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL606245.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL606245.sdf
deleted file mode 100644
index 2938784b5a74738df22b13c28dbfa480d5642030..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL606245.sdf
+++ /dev/null
@@ -1,397 +0,0 @@
-44160269
-  -OEChem-10062122033D
-
- 58 61  0     1  0  0  0  0  0999 V2000
-    3.4642    1.6497    0.0984 N   0  0  2  0  0  0  0  0  0  0  0  0
-    6.7801    1.2432   -1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7337   -0.6039    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7559   -3.2350   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6305    3.0215   -0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0891   -1.5575   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8594    1.5292   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
-    4.4070    1.4076   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1278    0.5717    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0932    0.7789    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6694    0.6913    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0845    1.5872   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1680    2.4021    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2543    2.3568    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2721    1.8897    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6757    1.8154    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8137   -2.0671    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3179   -2.7069    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5998   -1.2536    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3717    0.6151    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6191   -2.5080   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2750   -1.0730   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1576   -1.6977   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3130   -3.5775    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1883   -2.2437    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3444    2.9805    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6964    0.6166   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1828   -3.8846   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2747    1.8353   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4651   -0.5833   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0379    2.5584   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2320    0.4168   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2427    2.1509   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0809   -0.4697    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1345    0.7298    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2475    1.7594    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2335    0.0252    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9851    0.8916    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4739   -0.3354    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7360    0.5509   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0175    2.0267   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7408    1.3704   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6331    1.9126   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2171    2.0444    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4925    3.4503    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4443    2.7362   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0809    1.4982    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2478   -1.1420    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8876   -0.4469   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0943   -1.5571   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3933   -3.9456    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2096   -3.2811   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2814   -1.2719    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1368   -2.7847    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4376   -2.8133    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8628    3.9528    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0664   -4.5065   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3053    1.9060   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 42  1  0  0  0  0
-  2 43  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 48  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 28  1  0  0  0  0
-  4 52  1  0  0  0  0
-  5 26  1  0  0  0  0
-  5 29  2  0  0  0  0
-  6 30  3  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 36  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 44  1  0  0  0  0
- 13 45  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 46  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 47  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 26  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 25  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 24  1  0  0  0  0
- 19 22  1  0  0  0  0
- 20 27  2  0  0  0  0
- 21 23  1  0  0  0  0
- 22 23  2  0  0  0  0
- 22 49  1  0  0  0  0
- 23 50  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 51  1  0  0  0  0
- 25 53  1  0  0  0  0
- 25 54  1  0  0  0  0
- 25 55  1  0  0  0  0
- 26 56  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 30  1  0  0  0  0
- 28 57  1  0  0  0  0
- 29 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44160269
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-3
-70
-37
-63
-28
-50
-105
-54
-82
-84
-62
-98
-96
-115
-45
-4
-67
-80
-102
-73
-59
-12
-68
-86
-87
-40
-104
-103
-31
-95
-90
-25
-64
-13
-91
-52
-110
-43
-76
-32
-89
-27
-53
-116
-14
-51
-111
-113
-19
-99
-23
-72
-11
-69
-41
-20
-92
-57
-66
-9
-101
-71
-6
-21
-78
-112
-35
-7
-81
-65
-100
-47
-88
-42
-61
-24
-83
-36
-16
-1
-44
-109
-114
-74
-55
-97
-48
-85
-10
-60
-17
-56
-94
-77
-8
-33
-15
-34
-38
-75
-2
-39
-46
-5
-30
-58
-26
-29
-93
-79
-108
-49
-107
-22
-106
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.81
-11 0.27
-12 0.27
-13 0.14
-14 -0.29
-15 -0.18
-16 0.03
-17 -0.14
-19 0.1
-2 -0.99
-20 0.1
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 0.14
-26 0.16
-27 0.07
-28 -0.3
-29 0.16
-3 -0.6
-30 0.48
-4 0.03
-42 0.36
-43 0.36
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-52 0.27
-56 0.15
-57 0.15
-58 0.15
-6 -0.56
-7 0.27
-8 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 cation
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 4 18 21 24 28 rings
-6 1 7 8 9 10 11 rings
-6 17 18 19 21 22 23 rings
-6 5 16 20 26 27 29 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A1D50D00000003
-
-> <PUBCHEM_MMFF94_ENERGY>
-70.1553
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.064
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 17895197739669693226
-12156800 1 16228339186051391090
-12422481 6 18049978044854313026
-13402501 40 18342179977148662076
-14251757 5 18194977464012922700
-14466204 15 18411978078849302136
-14659021 117 17767384048943103488
-14840074 17 17603590738035493972
-16719943 64 18409730703336708784
-20642791 35 17904764380443845345
-20905425 154 18270683069895906917
-21133410 230 17899450680563684587
-21344244 246 18340195311716248533
-23559900 14 17911231720580972175
-3298306 158 18341327825282318136
-3383291 50 18269551800757906298
-338550 245 18409166585442424268
-3411729 13 18265894657780600133
-4093350 32 17274551914893667117
-5265222 85 18338523066105462548
-5385378 56 18269845232981383529
-59755656 215 18411132559435388597
-6138700 20 18412828001184260869
-7288768 16 18040997353990263242
-9981440 41 18335427875989470875
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-587.5
-13.11
-4.68
-1.46
-6.82
-3
--0.17
--9.28
-1.79
-0.12
-0.01
-1.16
-0.7
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1263.306
-
-> <PUBCHEM_SHAPE_VOLUME>
-319.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL606964.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL606964.sdf
deleted file mode 100644
index d326cab5b53146022e528ff4fca4867e6a17b502..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL606964.sdf
+++ /dev/null
@@ -1,355 +0,0 @@
-11396738
-  -OEChem-10062122033D
-
- 57 61  0     1  0  0  0  0  0999 V2000
-    8.3435    2.9454    0.1815 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5543   -5.5888   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0707   -2.0562   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9014    1.8480    0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8606   -1.4074   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6133    0.2272   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4460   -0.7301    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0659    1.5749   -0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6909   -0.0612    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3993   -2.7596    0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
-    0.5406   -3.1782   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4512   -2.9724    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2553   -4.4047   -0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2482   -4.2441    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1428   -0.3991   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2451   -1.1375   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2484    0.9018   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6656    1.2397   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9832    0.6468   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7612    1.8516   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3348    0.2796   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8040   -0.0821    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4643    1.7745   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1239    0.3222    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7842    2.1788   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6140    1.4526    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8733    0.7024    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9559    0.3080    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9670    1.8572   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1273    1.0654    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1384    2.6144   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3372    3.0125   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2186    2.2185    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2435   -3.4599    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0384   -3.4152   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2880   -2.4468   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2025   -3.1286    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1319   -2.1854    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2758   -4.4916   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2683   -4.1358    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7947   -5.1094    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5684   -5.6482   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8905    2.1944   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7943    1.3357   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5413    2.8946   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4512   -0.9323    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8606    2.3554   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8098   -1.0250    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7624   -0.2396    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1018    3.0627   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8976   -0.5880    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1691    2.1789   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9685    0.7576    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2137    3.5071   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3108    2.8633   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7780    3.9016    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.3838    3.1813    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 33  1  0  0  0  0
-  2 13  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 16  2  0  0  0  0
-  4 26  1  0  0  0  0
-  4 32  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  7 15  2  0  0  0  0
-  7 21  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 21  2  0  0  0  0
-  9 21  1  0  0  0  0
-  9 27  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 34  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 14 41  1  0  0  0  0
- 15 17  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 20  2  0  0  0  0
- 18 43  1  0  0  0  0
- 18 44  1  0  0  0  0
- 19 22  2  0  0  0  0
- 19 23  1  0  0  0  0
- 20 45  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 47  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 49  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 50  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 31  2  0  0  0  0
- 29 52  1  0  0  0  0
- 30 33  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 54  1  0  0  0  0
- 32 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11396738
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-30
-13
-28
-22
-24
-5
-21
-36
-10
-38
-20
-18
-4
-40
-31
-19
-23
-6
-39
-12
-11
-15
-7
-26
-17
-35
-3
-37
-34
-8
-9
-25
-29
-2
-32
-14
-16
-27
-33
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.19
-10 0.3
-13 0.28
-15 0.43
-16 0.69
-17 -0.14
-18 0.44
-19 0.12
-2 -0.68
-20 0.16
-21 0.72
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.1
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.28
-33 0.19
-4 -0.36
-42 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.4
-49 0.15
-5 -0.48
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-6 -0.48
-7 -0.62
-8 -0.62
-9 -0.6
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 2 acceptor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-1 9 donor
-4 7 8 9 21 cation
-5 10 11 12 13 14 rings
-6 19 22 23 24 25 26 rings
-6 27 28 29 30 31 33 rings
-6 5 6 15 16 17 18 rings
-6 7 8 15 17 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-00ADE68200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-136.2154
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.851
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18186803590712384961
-10190206 1 18198890586998964047
-10369192 42 18334574646360447533
-10411042 1 17401204968077037086
-10939801 23 18259984907683976540
-10940486 97 18118968237763962028
-11135926 11 18337100190700035141
-11297750 10 17268624717648377019
-11411753 3 17825396176995935197
-11445158 3 17604152652558561949
-11719270 70 18410572855580457105
-12539765 74 18201446873896986732
-12838862 33 18338220610213484813
-13140716 1 18337393863378714537
-13248334 5 18123472682999281510
-13673619 4 12107779727569084252
-14040222 383 18340763862032801731
-14294032 229 18199751508534910843
-14394314 77 18334291015711457008
-14790565 3 18336547213349594268
-15420108 30 18340476833447976103
-15439362 3 18339644434357395879
-15890870 6 18411700997608577296
-15927050 60 18411699915583092366
-16992610 120 18261688056022820844
-19315958 150 18413392051841494776
-20505436 4 17988920059830338263
-20554085 129 18131058325513961178
-20691028 202 18267864059300430576
-21033648 29 18271513312638592016
-21781055 127 18131070382278406552
-22224240 67 18409165515410199857
-22311459 1 18410572869109671261
-23523787 8 15985100816843986972
-23559900 14 18118969097321410003
-249057 3 18408886253217314036
-249999 5 18338516309657513354
-25019877 29 18410011052583628582
-3178227 256 18336558182886381921
-3411729 13 18335701590086825923
-38695281 34 18412261735590375350
-4073 2 18334301942671968323
-4093350 32 17489025938066999591
-4403749 210 18338515369111851633
-4408954 64 15941223890346392066
-4516262 110 18339916027368641837
-5104073 3 18118417146884950249
-5109719 28 18410867546619995689
-5219985 13 18410292532071875766
-5219985 9 9007062374333793662
-5265222 85 18265901430896761004
-5385378 56 18339364054892140689
-54039377 194 9007051375693474625
-563151 97 18340477942002979207
-5758199 1 18341896281774307025
-6058803 2 17755297113629975956
-6371380 46 18272085054268937144
-6669772 16 18343308045961521694
-7226269 152 18202004360546700464
-9896288 288 18116999003622360170
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-629.34
-20.3
-5.33
-0.96
-2.74
-8.67
-0.08
--29.86
-4.41
--2.88
--0.91
--0.09
-0.38
-0.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1384.173
-
-> <PUBCHEM_SHAPE_VOLUME>
-338.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL61867.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL61867.sdf
deleted file mode 100644
index fe8ae77c6b9451cad4bfa1e7edbe8e2e4d20a3c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL61867.sdf
+++ /dev/null
@@ -1,270 +0,0 @@
-3570
-  -OEChem-10062122033D
-
- 42 47  0     0  0  0  0  0  0999 V2000
-   -1.9952   -3.6539   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6092   -3.3423   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4468    1.8160    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3305    2.0039    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3333   -3.8872   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6783    0.7048    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2313   -0.6184    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7183    0.7994    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4441   -0.4372    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5035   -1.8035   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8823   -1.7097   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6324   -0.1749    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7159    1.2568    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7729    0.1911    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6631    1.6210    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1741    3.2293    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8649   -3.2089   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4293   -3.0537   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8525   -0.8926    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9499    1.9237    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0783   -0.3556    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7964    2.4481    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0743    3.8566   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0774   -0.2177    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1232    1.1687    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2015    0.4781    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0605    1.8582    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0205    2.9521    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0382    3.6969    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3919    3.4719    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8570   -1.9768   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0195    3.0059    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4014   -4.8978   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2285   -1.4293   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6965    3.5283    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2545    3.4288   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9033    4.9341   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9974    3.7088   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0028   -0.7873    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0850    1.6741    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1949    0.0384    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9455    2.4888    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 18  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 33  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  2  0  0  0  0
-  7 10  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 20  2  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  2  0  0  0  0
- 15 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 16 29  1  0  0  0  0
- 16 30  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 23 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3570
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.57
-10 0.09
-11 0.09
-13 -0.15
-15 -0.15
-16 0.26
-17 0.54
-18 0.54
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.27
-3 -0.04
-31 0.15
-32 0.15
-33 0.37
-34 0.15
-35 0.15
-39 0.15
-4 -0.05
-40 0.15
-41 0.15
-42 0.15
-5 -0.49
-6 -0.05
-7 -0.01
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-5 3 6 7 12 13 rings
-5 4 8 9 14 15 rings
-5 5 10 11 17 18 rings
-6 12 13 19 20 24 25 rings
-6 14 15 21 22 26 27 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-12
-
-> <PUBCHEM_CONFORMER_ID>
-00000DF200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-112.5351
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.365
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17983555676296832728
-10411042 1 17258497172122456990
-10675989 125 17757821235771750149
-10906281 52 18189354440777955401
-10967382 1 18411419509762191355
-1100329 8 18122908895753395657
-12788726 201 17686612850903808538
-12838862 33 18339342145979666201
-13140716 1 18267015236249025266
-138480 1 17762902065390690146
-13911987 19 18335132137648098437
-14223421 5 18192993716733254557
-14787075 74 18131066082288518849
-14790565 3 18411425033022231409
-15042514 8 18337390573201618418
-15196674 1 18411419522494281393
-15927050 60 18413108376644842222
-16728300 4 17535158109253541842
-18681886 176 18336543910799792816
-19591789 44 18339361971574513171
-19930381 70 18338234838896219937
-20028762 73 18201432601404267662
-20739085 24 18120402907317538497
-20775438 99 15467431273480343575
-20905425 154 18197220234897750332
-21033648 29 18271800289257555369
-21267235 1 18410582807178132281
-21421861 104 18044938965683704289
-21796203 349 17259101426591482355
-22113638 7 18263926712118312941
-22182313 1 18267611124033073247
-23227448 37 18341613779920188958
-2334 1 17979073013569002978
-23366157 5 17971199118866139730
-23402539 116 18342733065572289869
-23559900 14 18050842217795956449
-266924 87 18265605490633773581
-3178227 256 18192726746652302851
-335352 9 18411419514732340278
-350125 39 18266179427023256268
-352729 6 18339366365431655882
-484989 97 17832135397005588815
-5104073 3 18409451341035840513
-5265222 85 18194133022082289436
-5486654 2 18411704313175403012
-59755656 215 18409732820191180996
-6138700 20 18267872692585141558
-7364860 26 18195809570095829642
-9709674 26 18264775359312104315
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-9.04
-4.77
-0.66
-1.02
-2.49
-0.06
--4.36
--0.61
-0.06
-0.69
--0.06
--0.23
-0.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1236.416
-
-> <PUBCHEM_SHAPE_VOLUME>
-269.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL6246.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL6246.sdf
deleted file mode 100644
index 664e8b316c106b7852a578d84443acb59a55f437..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL6246.sdf
+++ /dev/null
@@ -1,227 +0,0 @@
-5281855
-  -OEChem-10062122033D
-
- 28 31  0     0  0  0  0  0  0999 V2000
-   -0.9834    2.3204    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9834   -2.3204   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7252    2.0000   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7254   -1.9999   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8414   -0.5413   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8414    0.5412   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8483    3.6989    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8483   -3.6989    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7110   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7110    0.0912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2738   -1.3664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2738    1.3665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5432    1.0223    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5432   -1.0223   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9286    0.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9287   -0.8971   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6657   -1.5136   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6657    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3945    2.5620    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3946   -2.5620   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4876   -0.3807   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4876    0.3807   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1144   -2.5040   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1216    2.5006   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6533    1.7079   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6018   -1.7710    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0486   -1.4916   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2653   -0.2586   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 28  1  0  0  0  0
-  7 19  2  0  0  0  0
-  8 20  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 17  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 18  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 23  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5281855
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.23
-11 0.09
-12 0.09
-13 0.08
-14 0.08
-15 0.08
-16 0.08
-17 -0.15
-18 -0.15
-19 0.63
-2 -0.23
-20 0.63
-21 0.08
-22 0.08
-23 0.15
-24 0.15
-25 0.45
-26 0.45
-27 0.45
-28 0.45
-3 -0.53
-4 -0.53
-5 -0.53
-6 -0.53
-7 -0.57
-8 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 acceptor
-1 8 acceptor
-6 1 9 10 12 13 19 rings
-6 10 12 14 16 18 22 rings
-6 2 9 10 11 14 20 rings
-6 9 11 13 15 17 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-127
-
-> <PUBCHEM_CONFORMER_ID>
-0050983F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-83.453
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.885
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18266459793572188430
-10693767 8 18129923612725384143
-10967382 1 18410855485929659558
-1100329 8 18266740370836553913
-11578080 2 17172887934126243308
-11680986 33 18050285074480206737
-12011746 2 18410856585409593734
-12403259 226 18408318913089800565
-12553582 1 18339071687841404996
-12838862 33 18338778104988357700
-13132413 78 18412826893093384548
-13140716 1 18266741277074653560
-138480 1 17618222802180390063
-14178342 30 18051958514340541928
-14223421 5 17978230783187577451
-14790565 3 18338811025955327784
-15196674 1 18410855417178488837
-15442244 35 18411418401518113280
-15536298 74 18342738494590156854
-16945 1 18194402427103346694
-193761 8 17834114521338216455
-19591789 44 18338516343911392783
-20028762 73 18129663144581683663
-20510252 161 18271243820383026152
-20739085 24 18120684368829280401
-20905425 154 17837492955577786774
-21267235 1 18410583897983670446
-21421861 104 17612034776423999681
-21501502 16 17906171007285138118
-221490 88 18191592058482580531
-2334 1 18410575084663078919
-23366157 5 17681826646718449388
-23402539 116 18343011190643119798
-23419403 2 16112811394301427729
-23463225 33 18408886222107888628
-23559900 14 18342740741686448628
-238 59 17829001573742750197
-2748010 2 18410855434358358103
-335352 9 18338797917629841837
-34934 24 18410004408174469792
-350125 39 18410016576428917985
-5104073 3 18410855417178489808
-589210 1 17906171011569549321
-7364860 26 18196934589640235480
-7832392 63 18267864067800031682
-9709674 26 18268996547480961350
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-405.8
-6.71
-3.56
-0.58
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-940.662
-
-> <PUBCHEM_SHAPE_VOLUME>
-205.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL6291.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL6291.sdf
deleted file mode 100644
index 2a946e88f259f73e2a70f40e3eda39a2706eeeb8..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL6291.sdf
+++ /dev/null
@@ -1,395 +0,0 @@
-5083
-  -OEChem-10062122033D
-
- 56 60  0     0  0  0  0  0  0999 V2000
-   -4.8571   -0.2902   -0.0807 S   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9310   -2.3246    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1644    2.2447    2.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9860   -2.8349    0.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6813    2.9813    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3452   -0.0468    2.7728 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6301    2.1402    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7746    1.2876    1.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7894   -1.5704    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6728   -0.6813    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9695   -2.1715   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1573   -2.9584   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7338    0.6626    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4237   -1.9992    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9560    1.5897    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2688   -3.4850    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2297    2.1016   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1872    2.9720   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4170   -2.6360   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7143   -1.1595    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2252    2.1489    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8215    1.0922    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9878   -2.1195   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3173   -3.6990   -2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2673    1.9072   -1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8415   -2.8552   -2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7059   -3.6321   -2.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4982   -1.2994    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1304    3.6607   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9021    3.7534    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2237    2.5894   -2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1707    3.4522   -3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7035    1.1790    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9255   -1.7825    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4104   -3.6848    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2329   -4.4574   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3534   -3.1935   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2723   -2.4715   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7759    2.0232    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8800   -1.5200   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1986   -4.3037   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1083   -0.0642    3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0960    1.2391   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6237   -2.8187   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6125   -4.1946   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6505   -1.4598    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5872   -0.7155    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6870    4.3327   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6368    3.3052   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2720    3.7411    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6869    4.7844   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0213    2.4432   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1567    3.9715   -4.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6399    3.0299    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3342    1.9926   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8525    2.2071    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 28  1  0  0  0  0
-  1 33  1  0  0  0  0
-  2 20  2  0  0  0  0
-  3 22  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 16  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 42  1  0  0  0  0
-  7 33  1  0  0  0  0
-  7 54  1  0  0  0  0
-  7 55  1  0  0  0  0
-  8 33  2  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 23  2  0  0  0  0
- 12 24  2  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 19  1  0  0  0  0
- 16 35  1  0  0  0  0
- 16 36  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 25  2  0  0  0  0
- 18 29  2  0  0  0  0
- 19 28  1  0  0  0  0
- 19 37  1  0  0  0  0
- 19 38  1  0  0  0  0
- 21 39  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 27  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 31  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 30 50  1  0  0  0  0
- 30 51  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 52  1  0  0  0  0
- 32 53  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5083
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-84
-108
-76
-115
-104
-113
-9
-65
-46
-55
-114
-21
-3
-57
-90
-78
-77
-11
-96
-73
-94
-87
-39
-85
-112
-59
-13
-100
-23
-66
-80
-56
-44
-95
-31
-41
-29
-5
-105
-38
-97
-109
-86
-19
-99
-1
-22
-83
-67
-110
-64
-53
-60
-50
-88
-4
-82
-70
-68
-37
-36
-102
-45
-2
-34
-98
-40
-81
-12
-71
-107
-20
-43
-54
-33
-24
-47
-14
-72
-15
-92
-48
-93
-35
-7
-26
-49
-69
-75
-111
-27
-8
-32
-89
-91
-74
-28
-101
-103
-42
-58
-63
-30
-18
-106
-62
-17
-61
-79
-51
-52
-10
-25
-16
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.37
-10 0.06
-12 -0.15
-13 0.06
-14 -0.3
-15 -0.05
-16 0.26
-18 -0.15
-2 -0.57
-20 0.62
-21 -0.3
-22 0.62
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.23
-29 -0.15
-3 -0.57
-30 0.26
-31 -0.15
-32 -0.15
-33 0.64
-34 0.15
-39 0.15
-4 0.05
-40 0.15
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-48 0.15
-5 0.05
-52 0.15
-53 0.15
-54 0.4
-55 0.4
-56 0.4
-6 -0.49
-7 -0.85
-8 -0.85
-9 -0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 6 donor
-1 7 donor
-1 8 donor
-3 7 8 33 cation
-5 4 9 11 12 14 rings
-5 5 15 17 18 21 rings
-5 6 10 13 20 22 rings
-6 11 12 23 24 26 27 rings
-6 17 18 25 29 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-33
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-3
-
-> <PUBCHEM_CONFORMER_ID>
-000013DB00000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.9338
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.194
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 18126830626291747586
-11513181 2 17845644966793414942
-11578080 2 16047644538731036328
-11763715 3 16974185464038775978
-12156800 1 18336829680938510870
-12160290 23 17544698640377676042
-12422481 6 18269535179149971474
-13642711 20 17172412867524132672
-14279260 333 17033336961005355020
-15210252 30 17901977174095935807
-15276724 80 18262503811856237314
-15297060 5 18058474112677693073
-17492 54 17683287656846861294
-17921350 177 17894904136048314533
-20739085 24 17608060360107806368
-20764821 26 18338813272913456583
-21987440 362 18342181089229258836
-238918 7 18055894525260297067
-46939830 39 17168685463013366900
-474144 1 17970907989034991417
-513202 73 17535723236581685850
-5252454 2 15440426151388878332
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-646.33
-6.58
-6.27
-3.4
-5.96
-2.45
-0.73
-4.54
--0.69
-3.28
-2.2
--4.01
--1.98
--3.8
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1426.581
-
-> <PUBCHEM_SHAPE_VOLUME>
-354.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL66031.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL66031.sdf
deleted file mode 100644
index ccd42286df03631f23d2c93980d548531611605a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL66031.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-2428
-  -OEChem-10062122033D
-
- 31 34  0     0  0  0  0  0  0999 V2000
-    5.2509   -0.9926   -2.2257 Br  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7898    2.2174   -0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1106    0.5240    0.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1213    0.4490   -0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4645   -2.6886    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7351   -1.7959    0.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1288   -0.3130    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9840    1.1261   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9550   -1.4456    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8360    0.0372   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6244    0.9978    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2121   -0.5640    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3115   -1.2595   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4825    0.6575    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0578    1.7614   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1471   -2.7973    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0829   -0.0992   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2595    1.5481    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4467    0.0332   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6231    1.6806    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2168    0.9232   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0058    1.8843    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9717   -2.1179   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4991    3.1858   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7401    1.2714    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8834    2.4334   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2399   -3.8028    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4879   -0.7854   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8110    2.1443    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2229    2.3734    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2807    1.0385   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 15  2  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  2  0  0  0  0
-  6 12  2  0  0  0  0
-  6 16  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 11  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 22  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 26  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 29  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 30  1  0  0  0  0
- 21 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2428
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-11
-8
-12
-2
-7
-6
-14
-4
-13
-17
-3
-16
-15
-5
-10
-9
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.11
-10 0.23
-11 -0.15
-12 0.41
-13 -0.15
-14 0.1
-15 0.04
-16 0.47
-17 -0.15
-18 -0.15
-19 0.11
-2 0.03
-20 -0.15
-21 -0.15
-22 0.15
-23 0.15
-24 0.27
-25 0.4
-26 0.15
-27 0.15
-28 0.15
-29 0.15
-3 -0.6
-30 0.15
-31 0.15
-4 -0.57
-5 -0.62
-6 -0.62
-8 -0.15
-9 0.31
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 hydrophobe
-1 2 donor
-1 3 donor
-3 2 4 15 cation
-3 3 6 12 cation
-3 5 6 16 cation
-5 2 4 8 10 15 rings
-6 14 17 18 19 20 21 rings
-6 5 6 7 9 12 16 rings
-6 7 8 9 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-13
-
-> <PUBCHEM_CONFORMER_ID>
-0000097C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-67.5993
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-51.027
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17543347615244552347
-10498660 4 18408315571257461337
-10591671 39 18040721389841468127
-10670039 82 18041566832283451324
-11796584 16 18335144198749669234
-12173636 292 18336538387149577087
-12236239 1 17168139074881222832
-12390115 104 18340496573697306793
-12403259 415 18411990177697834802
-12596602 18 15285651996508314308
-12892183 10 12540693704162437935
-12916748 109 18335702779554987321
-13544592 145 18342182159181621284
-14251757 17 18273218594985201056
-14573314 32 18342461447840844716
-14840074 17 16950293905015752653
-15042514 8 18046630289762460043
-15183329 4 18340211787231966086
-15575132 122 17458347399110189677
-17349148 13 14261361253897475868
-18186145 218 18272376377515259048
-200 152 16128662950613040928
-20645477 56 18409728507986220728
-20645477 70 17346609577666824878
-21033648 29 18340480157599312697
-21065201 7 18337109068344818074
-21279426 13 18341054021496883030
-21521239 73 17774994683398874647
-221357 26 17988923344821397185
-2215653 11 18131637768490016964
-22182313 1 18337129911636917827
-22393880 68 18342740723873817422
-23227448 37 18266735960047910101
-23366157 5 17679576744974302475
-23402539 116 18340476859243419588
-23557571 272 18267869561105115600
-23559900 14 18272092717012240976
-3004659 81 18262243214778998502
-32948 21 18410016520556991348
-3298306 158 18343588412979289398
-3472631 163 18115026415442478684
-350125 39 18044930178148967512
-3729539 64 18123483682784800462
-3759504 43 17894916251919084043
-4028521 119 18342455954218931321
-474 4 17530686493667297011
-495365 180 17704060820731226130
-4990 188 18202282498423011772
-5104073 3 18188207590336557185
-5161694 15 18271815639781244342
-5281201 14 18201164338258519020
-5283173 99 18341894108483880104
-56616090 163 18336272253838355927
-59682541 52 17703505476410778892
-633830 44 18342448244736869404
-7399639 24 17051038002588711810
-9709674 26 18200035182782179830
-9981440 41 18260261958575081547
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-413.21
-12.13
-2.45
-1.2
-3.75
-1.02
-0.45
--5.27
-4.9
--1.04
--0.44
-1.73
-0.17
-2.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-919.661
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL68423.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL68423.sdf
deleted file mode 100644
index ae24bed5ffe476dc45ef74b301f99d708db50b22..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL68423.sdf
+++ /dev/null
@@ -1,247 +0,0 @@
-3139
-  -OEChem-10062122033D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -1.6137   -2.4021    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9253    0.9498   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3320    2.1696   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5408   -0.4169    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9205   -0.1271    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2665    1.2184   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4050    0.5175   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4399   -0.4605    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9223   -1.0939    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6180    1.5492   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8126    0.1993   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6141    0.5881   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2662   -0.7353    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9699    1.8062   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2579   -1.0624   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7340    1.1524    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6185   -1.3179   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0733    0.7979    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4821   -3.2517   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8913   -0.0806    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7270   -1.4855    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9105    2.5814   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9910   -1.5271    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6474    2.6334   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5983   -1.8421   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4529    2.1449    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0159   -2.2836   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8294    1.5034    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1679   -4.2401   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7267   -2.8687   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4437   -3.3514   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8163   -0.5119    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8368   -0.8428   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8799    0.3842    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2 12  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3  6  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 21  1  0  0  0  0
-  9 13  2  0  0  0  0
- 10 12  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 15  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 23  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 26  1  0  0  0  0
- 17 27  1  0  0  0  0
- 18 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 20 33  1  0  0  0  0
- 20 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3139
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.36
-10 -0.15
-12 0.08
-13 -0.15
-14 0.16
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.28
-2 -0.36
-20 0.28
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-3 -0.62
-4 -0.62
-6 0.31
-8 -0.15
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-6 3 5 6 7 8 14 rings
-6 4 11 15 16 17 18 rings
-6 5 6 9 10 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000C4300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-86.4581
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.555
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17203895171377917514
-10616163 171 18411420656919769390
-10906281 52 18199488647782430645
-11578080 2 17201345523782000939
-12011746 2 18335417946356936845
-12236239 1 17240202114594784088
-12596602 18 14333113192345648646
-12715332 25 18342740749822585679
-12969540 114 18262498322333781349
-13140716 1 18192434284336813441
-13402501 40 18341334413967885166
-13533116 47 17703792475142777218
-13544592 145 18271817774274761918
-13862211 1 18408037403695361683
-14115302 16 18114190751923604172
-14617045 38 18410019810365225126
-14790565 3 18338241466305590385
-15042514 8 18263649622951973379
-15099037 51 18408041814584394815
-15196674 1 18409730698392946875
-15375358 24 18272090495981412158
-17804303 29 18411140263752324440
-17980427 23 17751355312789078476
-1813 80 17167864162514281684
-19141452 34 18341331175335586615
-19591789 44 18265614273424837339
-200 152 17703787007258863401
-20028762 73 18201156659268996591
-20510252 161 18270962323699747225
-20645477 56 18409447007234379441
-20645477 70 17845939529052298398
-21029758 11 18342453738195602897
-21033648 29 18341315726507587065
-21065198 57 18413106186838515072
-21267235 1 18335991899562909200
-21279426 13 18193555562790221981
-21478907 32 17907577279149002319
-21859007 373 17751335362033460157
-23175994 123 17561085799816160688
-23366157 5 17679863992592864916
-23402539 116 18343014498021138861
-23558518 356 17682118025351083594
-23559900 14 18341610456269908792
-266924 87 18049715227252731773
-26918003 58 18201718457911770976
-283562 15 18340205164345475273
-3004659 81 18187087226763987974
-3178227 256 18335717052738815977
-335352 9 18409167714396409141
-34934 24 18408599288401987106
-3545911 37 18411982464522276368
-4214541 1 18411138047812638544
-5104073 3 18410012182170700072
-559249 180 17970057851919616690
-6138700 20 18336829676111007447
-69090 78 18411980256355152823
-9709674 26 18342742901490658790
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-389.89
-11.09
-2.37
-0.68
-2.44
-1.45
-0
--0.11
--0.75
--0.88
-0.33
-0.06
-0.06
-0.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-862.873
-
-> <PUBCHEM_SHAPE_VOLUME>
-208.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL685.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL685.sdf
deleted file mode 100644
index 7ad8b91cf8960554493c2ba52077135764d9c458..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL685.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-4030
-  -OEChem-10062122033D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-   -3.3671    2.1305    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3541   -0.9229    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4754    0.0126   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8218   -0.1669    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5046    0.4874   -0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1274   -0.4496    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7016    0.3132    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1538    0.7155   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5245    0.9766    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6279    0.4266    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2393    1.2659   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1007    1.3894   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8723   -0.0416    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9249    1.1209    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8898    0.0260    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4387   -1.1220   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2079    0.1904    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3454   -2.1505   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1146   -0.8381    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6833   -2.0085   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3310   -0.4103   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6435   -0.9445    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9447    0.1026    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8635   -0.5462    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5588    1.5895   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8123    1.8154   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2006   -0.8368    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4092   -1.2765   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5694    1.0909    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0102   -3.0622   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1564   -0.7279    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3893   -2.8093   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6192   -1.5699   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3561   -1.3748    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9624    0.0731   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 21  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 21  2  0  0  0  0
-  4  7  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 13  2  0  0  0  0
-  6 13  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 10  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 12  1  0  0  0  0
-  9 14  1  0  0  0  0
- 10 23  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 26  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 22 34  1  0  0  0  0
- 22 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-4030
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-7
-2
-3
-8
-5
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.57
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.25
-14 0.4
-15 0.09
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.43
-20 -0.15
-21 0.78
-22 0.28
-23 0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.37
-28 0.15
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-4 0.03
-5 -0.57
-6 -0.49
-7 -0.15
-8 0.23
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 3 acceptor
-1 4 donor
-1 6 donor
-5 4 5 7 8 13 rings
-6 15 16 17 18 19 20 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-00000FBE00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.6684
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.665
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 16702296867570407330
-106641 1 14117513273085771847
-11045977 3 17703502276986878777
-11315181 36 18411702080150936433
-11524674 6 16630524046527538215
-12236239 1 18260833708778984205
-12633257 1 16343421825530667895
-13288520 33 18410292506328257065
-13540713 4 15050355314258391553
-13540713 5 16083315668063773880
-13583140 156 17489579022612481793
-13668630 136 17458064871686980322
-13862211 1 17530680983909909280
-13911987 19 15864079766650209090
-13914758 101 10953728994561163412
-14251764 18 12319448892543273044
-14341114 176 17917992810352308377
-14508225 48 16515402967117218332
-14556957 393 16081663166669836710
-14767858 380 17240488005235770598
-15348495 7 16630234913661015850
-15716309 27 18060135449161892790
-17844677 252 18131073731836504056
-1813 80 17968105191765990943
-18222031 100 17967525796514979616
-18769570 83 8935005866843944838
-18927931 339 18131633396403155143
-19784866 240 18113619014915364663
-200 152 17530681004968312909
-20028762 73 18408602574274086134
-20281389 69 10447932763099686050
-21033648 29 15625650610005546729
-21054139 6 18260827107562333298
-21150785 3 15864072083270195194
-21267235 1 18041284339752516059
-21424621 283 10159701295994340646
-21623969 137 16702307832542994550
-21637258 2 18412818109895644847
-21756936 100 10519984877028149021
-22224240 67 14764627521376659727
-23035841 295 18410856564077428659
-23081809 10 17749114353356601740
-23198884 109 11674873386087587227
-23402539 116 17603867771472441276
-23522609 53 18044687268016917876
-23559900 14 18269828878062678409
-26918003 58 16988847189807138867
-270888 7 8862128050845071511
-2838139 119 7997969067983212339
-3004659 81 18187357783865344779
-3009799 131 15285636607982877516
-351380 3 18259982691100530579
-397830 11 17631437016580118226
-4098825 35 14418677118483804175
-4325135 7 18334577923889842838
-4340502 62 17489872622651050230
-5104073 3 17916313912685208297
-54039377 194 18115034112409248203
-559249 180 18408884041071734287
-5718773 13 17773025570365832391
-5969126 39 17385716976767613636
-7495541 125 17774722064502491680
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-420.2
-16.74
-1.69
-1.14
-19.87
-0.2
-0.18
-10.28
--0.99
--2.3
-0.25
-0.18
--0.28
--1.19
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-925.813
-
-> <PUBCHEM_SHAPE_VOLUME>
-226.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL69129.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL69129.sdf
deleted file mode 100644
index a23c8919022435117000665b2e0e2b97af3dc9f3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL69129.sdf
+++ /dev/null
@@ -1,346 +0,0 @@
-22736235
-  -OEChem-10062122033D
-
- 51 55  0     1  0  0  0  0  0999 V2000
-   -4.2571   -3.6629    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1940   -1.4280   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2646    0.0786    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8671    2.4038    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9567    3.9012    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2654    3.1179   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5917   -0.5073    0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -4.7456   -1.4482    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0614   -1.3080   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3139   -2.7545    0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -5.9997   -2.3558   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9727    1.4163    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1119   -0.6365   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6032    1.5607   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0660    0.2562   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2856   -0.1760   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1065    2.8633   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2664    3.6110    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1112   -0.4511    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7735   -0.3213   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4246   -0.8716    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0871   -0.7417   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9126   -1.0168   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1873   -0.8437   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2016    0.5385   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1742   -1.6370    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2029    1.1273    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1752   -1.0483    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1896    0.3339    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2913    0.3265    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8083   -1.6005    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4674   -1.0021    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5677   -0.6714   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2288   -1.8001   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0015   -3.2427    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9776   -1.9060   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1326   -3.1960   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1290   -1.7177   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8081   -3.8650    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9212    4.4646    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7450   -0.3467    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1436   -0.1101   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9274    2.3679   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5863    4.0768   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0377   -1.1008    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4619   -0.8526   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4582    1.1825   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1677   -2.7141    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2171    2.2040    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9437   -1.6660    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9699    0.7923    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  1 39  1  0  0  0  0
-  2 23  1  0  0  0  0
-  2 24  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 18  2  0  0  0  0
-  6 17  1  0  0  0  0
-  6 43  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 30  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 31  1  0  0  0  0
-  8 32  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 33  1  0  0  0  0
-  9 34  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 35  1  0  0  0  0
- 11 36  1  0  0  0  0
- 11 37  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 38  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 16  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 18 40  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 41  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 42  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 45  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 46  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 26  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 48  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 49  1  0  0  0  0
- 28 29  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-22736235
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-36
-41
-54
-23
-30
-24
-33
-45
-4
-44
-12
-9
-32
-16
-25
-2
-48
-15
-53
-52
-19
-14
-39
-13
-8
-49
-26
-46
-47
-37
-27
-35
-5
-20
-50
-11
-22
-3
-51
-21
-10
-7
-38
-40
-28
-18
-43
-31
-6
-34
-42
-17
-29
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.68
-10 0.28
-12 0.11
-13 -0.3
-15 -0.05
-16 0.05
-17 0.41
-18 0.47
-19 -0.15
-2 -0.17
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 0.08
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 0.05
-38 0.15
-39 0.4
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-43 0.4
-44 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.62
-50 0.15
-51 0.15
-6 -0.9
-7 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 1 donor
-1 2 acceptor
-1 6 cation
-1 6 donor
-3 3 4 12 cation
-3 4 5 18 cation
-5 3 12 13 14 15 rings
-5 7 8 9 10 11 rings
-6 16 19 20 21 22 23 rings
-6 24 25 26 27 28 29 rings
-6 4 5 12 14 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-015AED6B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-88.3694
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.175
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18202559610203781010
-10319926 262 18268146462432610614
-10369192 42 16486975137495237756
-10411042 1 18338517555993957987
-11963148 33 17472985476700033647
-12166972 35 17458346381276318884
-12202916 173 18341048610187165887
-12218070 45 17202199819022649087
-12553582 1 18337971064418888787
-12596602 18 18113332003915817488
-12616971 3 17023483948833095836
-13140716 1 18341344340307446641
-13560911 23 18260259721382403848
-13782708 43 18059022683497774334
-13914758 101 16226036760956819589
-14068700 686 18271530810129653334
-14394314 77 18409451367517748259
-14844126 61 18335426742740291659
-15183329 4 8142096359614174278
-15188451 53 18040431105660122838
-16087824 20 18266459816518862757
-16990366 60 17972889339254268011
-17349148 13 16733278858846521646
-1768 4 16916775354158857042
-17686467 74 18333730256655151672
-19611394 137 18412544353629228146
-21033648 29 17702363101811079424
-21315763 129 18411980239845359120
-2132832 1 18113627806181085925
-21585481 151 18047179762784136602
-21792934 111 18411140247374321809
-22122407 14 15913045370368971001
-22956985 138 17760368095284766019
-23559900 14 18336258068004248681
-249057 25 17895200995882715852
-2747138 104 18340491166143278186
-3418910 222 18337401534375681772
-3504750 166 17970336015376672522
-3663271 9 18334009455262064834
-392239 28 18335711558515736848
-397830 11 18272653437724888742
-4015057 19 14201409312455743615
-4058900 60 9654759385705416237
-4073 2 18339646629444055306
-4144715 1 18126291835808356146
-4280585 95 18408882971366174333
-5104073 3 18198910219062235026
-5969126 39 18343011203913098269
-6328613 192 9583518733234391618
-6673363 416 18268728241760567892
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-565.14
-17.51
-3.75
-1.22
-21.23
-2.96
--0.27
--10.2
-5.68
--6.82
-0.57
-0.56
--0.5
-0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1260.788
-
-> <PUBCHEM_SHAPE_VOLUME>
-299.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7064.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7064.sdf
deleted file mode 100644
index fb1d326dd9cc91cd31557f1b68c61b6a3415637b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7064.sdf
+++ /dev/null
@@ -1,220 +0,0 @@
-8515
-  -OEChem-10062122033D
-
- 25 28  0     0  0  0  0  0  0999 V2000
-    0.4466    2.8877   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8731   -2.3043   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5221   -2.4623   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1145   -0.2852   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0645   -1.2061   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0761    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2965   -0.7013   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2887   -0.9979   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4752    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2929    1.6743   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2863    1.7877    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5243   -0.3521    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4051   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7675    1.2453    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4908    1.0605    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6885   -1.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8682    0.3858    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3137    2.8731    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4486   -3.1370    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4609   -0.8970    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2913   -2.6289   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9390    2.3180    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4332    1.6050    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5551   -1.6555    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8737    0.7980    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2  3  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 19  1  0  0  0  0
-  3  5  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8 12  2  0  0  0  0
-  9 10  1  0  0  0  0
-  9 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-8515
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 -0.57
-10 0.4
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.15
-19 0.27
-2 0.3
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-3 -0.71
-5 0.23
-6 0.09
-7 0.05
-8 -0.15
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-1 3 acceptor
-5 2 3 4 5 8 rings
-6 4 5 6 7 9 10 rings
-6 4 6 8 11 12 15 rings
-6 7 9 13 14 16 17 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0000214300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.9039
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.781
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 16032674851876007278
-10608611 8 18412541041792828032
-10616163 171 18339365287516352966
-10967382 1 18338517439106681414
-11132069 177 18411694374863289920
-11578080 2 16843024584711847531
-11680986 33 18267300026724372881
-12382932 28 18411981364641234272
-12403814 3 17603302643886198701
-13132413 78 18411703222390678084
-13140716 1 18266459810698433568
-13221675 6 18409730676918116890
-13380535 76 18412824659694605271
-14144814 61 18410292510222245898
-14790565 3 18195541302186557793
-15196674 1 18410855442948312101
-15309172 13 18339370669041497891
-15442244 35 18265894657896592810
-15536298 74 18343019982641576024
-16945 1 18266741474753951077
-17804303 29 18413112766253652212
-1813 80 16807290195328201674
-18186145 218 18268995293175995804
-193761 8 18050567636067779877
-19591789 44 18338238163385750683
-20510252 161 18272370815306192688
-20588541 1 18341614785026828022
-21029758 11 18343012298861064217
-21029758 27 18187940490056554005
-21267235 1 18410301306458069514
-21501502 16 18266179615637853036
-2334 1 18410855455843750496
-23402539 116 18271232846572584902
-23419403 2 16255800678328467449
-23463225 33 18408604734309560124
-23559900 14 18343018857908809646
-238 59 16237828795816969917
-2748010 2 18410857624807516365
-335352 9 17978509732760415628
-34934 24 18410284831147781162
-474 4 17096378413528812052
-5104073 3 18410573980893427594
-528886 8 18411412878168987306
-53812653 166 18342453763943950480
-54173680 148 18265335182276457739
-69090 78 18413102853585132191
-7364860 26 18197497548273203720
-7832392 63 18412260670379878898
-8809292 202 18334861648954695490
-9709674 26 18341898497787547342
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-334.02
-5.93
-2.55
-0.6
-1.48
-0.11
-0
-0.02
-0
--0.43
-0
-0.01
-0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-777.59
-
-> <PUBCHEM_SHAPE_VOLUME>
-170.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7352.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7352.sdf
deleted file mode 100644
index 154542bbc5eaaa063f8a988cd56c36842a1c6b75..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7352.sdf
+++ /dev/null
@@ -1,337 +0,0 @@
-10318148
-  -OEChem-10062122043D
-
- 48 51  0     0  0  0  0  0  0999 V2000
-    2.2403    4.5006    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2432    4.4986   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6910   -2.2801   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6899   -2.2813    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3791   -0.8362    0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3784   -0.8369   -0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0016    4.9048    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6732    2.7542    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6743    2.7537   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6846    0.3854    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6840    0.3849   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3823    1.5842    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3827    1.5832   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1111    4.1454    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1135    4.1446   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7209   -1.2010    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7201   -1.2017   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2995   -2.2055    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2990   -2.2063   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4853   -0.5613   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4842   -0.5622    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6320   -2.5677    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6314   -2.5686   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8177   -0.9234   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8164   -0.9246    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3911   -1.9267   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3900   -1.9278    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2138   -3.3135    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2130   -3.3146   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4282    1.6167    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4286    1.6151   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7966   -1.5855    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7959   -1.5861   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0021    5.9188    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7183   -2.7119    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7181   -2.7125   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0597    0.2072   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0584    0.2062    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0141   -3.3543    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0137   -3.3551   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4027   -0.4242   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4011   -0.4256    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6949   -4.2640    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2150   -3.0179    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2585   -3.4655    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6940   -4.2651   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2147   -3.0189   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2576   -3.4667   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  2  0  0  0  0
-  2 15  2  0  0  0  0
-  3 26  1  0  0  0  0
-  3 28  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 33  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 34  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 31  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 42  1  0  0  0  0
- 28 43  1  0  0  0  0
- 28 44  1  0  0  0  0
- 28 45  1  0  0  0  0
- 29 46  1  0  0  0  0
- 29 47  1  0  0  0  0
- 29 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10318148
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-21
-23
-13
-12
-15
-2
-11
-22
-19
-14
-3
-9
-26
-8
-28
-24
-17
-16
-5
-25
-27
-4
-7
-6
-20
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.57
-10 0.1
-11 0.1
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 0.1
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.08
-28 0.28
-29 0.28
-3 -0.36
-30 0.15
-31 0.15
-32 0.4
-33 0.4
-34 0.37
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.36
-40 0.15
-41 0.15
-42 0.15
-5 -0.6
-6 -0.6
-7 -0.49
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 7 8 9 14 15 rings
-6 16 18 20 22 24 26 rings
-6 17 19 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-29
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009D714400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-133.4114
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.071
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410573989446730243
-10622 236 17628620153990809223
-11056379 131 18195253213529338918
-11135609 149 18196070339536425485
-11991303 11 17753609032078676605
-12107183 9 18342470218812702081
-12342043 65 17201937933781853558
-12516196 113 18409729577428302810
-12553582 1 18410847763552750190
-12788726 201 18189051997623245650
-12988421 55 16337459238645623976
-13248334 5 18050567636026224984
-13533116 47 18197217173456817955
-13540713 4 18338496599910348960
-13590594 115 18409738361126533665
-13631057 29 18262237712572438410
-13692115 27 18272660038546186771
-13785724 45 18412830209182579343
-138480 1 14880313298238319044
-13955234 65 18051696843447607025
-14068700 675 18333735693835783422
-14347332 77 18337675188153434902
-14394314 77 18338520741979048875
-14739800 52 17058650905230560721
-14844126 61 18192994820555323522
-15042514 8 18194968443721699468
-15064981 194 18124328108247688628
-15439362 3 18049724315271608941
-15927050 60 17692816303802483326
-15968369 26 17610622290439679592
-16087824 20 18121780527005866021
-16990366 60 18261669384745547922
-16992752 21 18338808836323347446
-17492 89 18123470738164813619
-1813 80 18343033202176620439
-19427546 20 18191026699374370148
-20028762 73 17117756393610255174
-20101258 96 18411418367327478936
-21049683 271 18189625006284234708
-21344244 78 18128243674990259441
-21478907 32 18410012121946438821
-21781055 127 16341489958200601219
-21796203 349 18048917148829479187
-22950370 63 18410579487005148455
-23522609 53 18122379897179020933
-23559900 14 18193554691603360067
-24771750 20 17467081073282981404
-249999 5 18052819431576072145
-255183 451 18341896346135409343
-283562 15 18188492354805198026
-3004659 81 17967249797738096602
-3103668 31 18262235492174723133
-3421961 26 18339079422961493097
-3627633 1 18338235951361737101
-4144715 1 18043250357275603475
-4409770 3 18119527635758356117
-463206 1 18334580182700541778
-469060 322 18269570350937871170
-474 4 17689716781098535617
-5309563 4 18410571781997401779
-5385378 56 18052258693953061249
-5969126 39 18410572847491857698
-6058803 2 17826522055317190762
-6697151 62 18195220383073576607
-6700243 42 17843150042372199534
-70251023 43 18408323314961644419
-77188 2 18410574015264325221
-7970288 3 18410854360617755275
-9962374 69 18129658755151500215
-9981440 41 17184190544103013616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-558.39
-15.14
-6.78
-0.9
-0.02
-10.4
-0
--27.91
-0
--0.01
-0
-0
--0.3
--0.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1234.797
-
-> <PUBCHEM_SHAPE_VOLUME>
-300.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7463.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7463.sdf
deleted file mode 100644
index 7c215e29bc8b45df657e9995fe789343dd6d6cac..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7463.sdf
+++ /dev/null
@@ -1,401 +0,0 @@
-2396
-  -OEChem-10062122043D
-
- 55 59  0     0  0  0  0  0  0999 V2000
-   -1.6699    3.9708   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5431    0.5775   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0697    1.3856   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3744    2.5386   -1.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8149   -1.5953   -1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5927   -2.9184   -1.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1467    1.5100   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6272    1.4361    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4530    1.3001   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2336    1.5148    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4652    1.5746   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0067    1.4297   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9235   -0.1474   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3142    0.5773   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1310   -0.8373   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3882   -0.2090   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3469    1.4182    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4790    1.5790    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1427    2.8603   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4238   -1.6821    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5626    1.1888   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0769   -2.9822   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6213   -1.6263   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6188    1.4827    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2276    1.5619    3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9525   -1.4646    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2328   -4.0802    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7023   -2.3085    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1897   -1.6611   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1142   -2.5535    2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7591   -3.8403    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5406    1.8254   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0660    1.8516    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1574    1.3986   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7655   -0.6329    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2941   -0.6748   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0151    0.3267   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4894    0.3112   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4294    1.3526    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5634    1.6422    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0649    3.2185   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2748   -1.3888   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1471    1.4697    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3169    1.6108    4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2634   -3.7112   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2357   -0.4683    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9566   -5.0823    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1912   -1.7761    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1676   -3.2991   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6604   -2.5096    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.9031   -1.2001   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2728   -1.1554   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4909   -2.7017   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5215   -2.3917    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8930   -4.6716    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 21  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 28  1  0  0  0  0
-  5 29  1  0  0  0  0
-  6 22  1  0  0  0  0
-  6 23  1  0  0  0  0
-  6 45  1  0  0  0  0
-  7 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 17  2  0  0  0  0
-  9 13  1  0  0  0  0
-  9 32  1  0  0  0  0
-  9 33  1  0  0  0  0
- 10 18  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 19  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 23  2  0  0  0  0
- 16 37  1  0  0  0  0
- 16 38  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 25  1  0  0  0  0
- 18 40  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 26  2  0  0  0  0
- 22 27  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 46  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 47  1  0  0  0  0
- 28 48  1  0  0  0  0
- 28 49  1  0  0  0  0
- 28 50  1  0  0  0  0
- 29 51  1  0  0  0  0
- 29 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2396
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-108
-40
-116
-109
-66
-9
-119
-6
-110
-31
-83
-96
-7
-12
-73
-118
-21
-100
-72
-68
-102
-22
-11
-41
-111
-117
-25
-43
-36
-107
-95
-16
-98
-79
-87
-114
-89
-105
-115
-14
-3
-104
-44
-51
-32
-60
-91
-88
-64
-8
-90
-26
-58
-63
-99
-23
-97
-33
-77
-35
-42
-5
-81
-85
-4
-45
-19
-65
-69
-103
-59
-10
-27
-67
-106
-24
-54
-70
-78
-55
-120
-94
-57
-50
-13
-2
-49
-17
-18
-80
-101
-86
-93
-61
-74
-15
-52
-113
-71
-76
-39
-37
-29
-20
-34
-56
-62
-48
-121
-112
-82
-92
-75
-47
-84
-28
-38
-53
-30
-46
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-11 0.06
-12 -0.3
-14 0.06
-15 -0.05
-16 0.27
-17 -0.15
-18 -0.15
-19 0.62
-2 -0.57
-21 0.62
-22 -0.15
-23 -0.3
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 0.27
-29 0.27
-3 0.05
-30 -0.15
-31 -0.15
-34 0.15
-39 0.15
-4 -0.49
-40 0.15
-41 0.37
-42 0.15
-43 0.15
-44 0.15
-45 0.27
-46 0.15
-47 0.15
-5 -0.81
-54 0.15
-55 0.15
-6 0.03
-7 -0.05
-8 -0.15
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 donor
-1 5 cation
-1 6 cation
-1 6 donor
-5 3 7 8 10 12 rings
-5 4 11 14 19 21 rings
-5 6 15 20 22 23 rings
-6 20 22 26 27 30 31 rings
-6 8 10 17 18 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0000095C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.2104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-61.081
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17769937879358580421
-107951 10 18041279842600244295
-11578080 2 17842834701352311425
-11607047 141 16742870165434182323
-12160290 23 18118091832565288157
-12363563 72 17180204179065508723
-12549972 3 18059561542361960057
-12553582 1 17608914723613236459
-12633257 1 16628864956337229955
-12655364 131 10157472423323230780
-12788726 201 17415556507080490866
-13383661 66 15866913345723065978
-133893 2 17254802323911817301
-17909252 39 17900275396447836604
-19309040 13 13913426214814942222
-19315092 285 13396903204764613116
-20642791 178 17540235559065756001
-2132832 1 14117507792206491721
-21792938 131 18192125141845673551
-23559900 14 18200574978335358836
-3383291 50 18131058308208310039
-3737641 26 18122075453334084662
-4058900 60 17757272578773060469
-463206 1 18042962061606087554
-469060 322 17752805439429117830
-484985 159 18200611206357886274
-57527585 103 17982484561985040838
-58260988 647 17489293240200181879
-70634741 139 18339092557889466990
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-606.3
-10.18
-4.72
-3.15
-22.13
-2.59
--3.02
-8.46
-6.09
--3.81
--0.45
--0.57
--1.19
-4.12
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1353.487
-
-> <PUBCHEM_SHAPE_VOLUME>
-326.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL75680.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL75680.sdf
deleted file mode 100644
index 8261e8817499e6782bedab37088827600d435358..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL75680.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-448912
-  -OEChem-10062122043D
-
- 37 39  0     0  0  0  0  0  0999 V2000
-    5.5257    0.9327    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8260    1.7738    0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4288   -0.4390   -0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1958    2.2434    0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9103   -0.3076   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5185   -1.6364   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3544   -2.6887    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0626    0.7092   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2321    0.1597   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1507    1.4536    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0914   -4.0431   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3810    0.7666   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2876   -5.0603    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0719    1.2278   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0788    0.3607    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4870    0.3413   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4656    1.2834   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4725    0.4163    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3744    1.6286    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1660    0.8777    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2708   -1.9895   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4182   -1.5592   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3040   -2.8047    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3800   -2.3355    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6558   -4.4201   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0322   -3.9286   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4691    2.6569    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6431   -5.2203    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0547   -4.7264    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6047   -6.0214    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5406    1.5473   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5528   -0.0015    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4595   -0.1078   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9941    1.6448   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0123    0.0989    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2571    2.2159    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8378    1.2755   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  1  0  0  0  0
-  1 37  1  0  0  0  0
-  2  8  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3  9  2  0  0  0  0
-  3 16  1  0  0  0  0
-  4 10  2  0  0  0  0
-  4 19  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 24  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 25  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 13 30  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 31  1  0  0  0  0
- 15 18  2  0  0  0  0
- 15 32  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 33  1  0  0  0  0
- 17 20  2  0  0  0  0
- 17 34  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-448912
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-5
-6
-18
-7
-2
-9
-11
-10
-14
-8
-16
-12
-15
-13
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 0.11
-12 0.05
-14 -0.15
-15 -0.15
-16 0.16
-17 -0.15
-18 -0.15
-19 0.16
-2 0.03
-20 0.08
-27 0.27
-3 -0.57
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.45
-4 -0.57
-5 -0.18
-6 0.18
-8 -0.2
-9 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 donor
-1 13 hydrophobe
-1 2 donor
-1 3 acceptor
-3 2 4 10 cation
-5 2 5 8 9 10 rings
-6 12 14 15 17 18 20 rings
-6 3 4 9 10 16 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0006D99000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-38.5973
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.728
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-107951 10 18340217353362447950
-12236239 1 18186800292399028000
-12553582 1 17472984381462144114
-12592029 89 18339084778733106875
-12788726 201 17757281744312507770
-12839892 36 18336817628906954243
-13052359 8 18265332987680122767
-13140716 1 18339361855452640898
-13538477 17 18190175878942496116
-13540713 5 17842269273719341157
-138480 1 17762055437216363754
-13968360 50 18334845100983910799
-14115302 16 18338238279650509228
-14251757 5 17977396249804946878
-14866123 147 18266738163266640138
-15042514 8 18121504815030896931
-15279307 12 18187639254330934018
-15309172 13 18410862061788606801
-15927050 60 18413108359829132374
-16752209 62 18266730479733151559
-17980427 23 16692149203869150889
-18915476 22 18045483237072333647
-20028762 73 17913493716937610751
-20567600 347 18411141311998839799
-20645476 183 18261956357136900190
-20681677 155 18339359768884167728
-212916 134 18271230673583033216
-21524375 3 18272933804045837517
-22224240 67 18343309197550222817
-22849339 104 18194708049083048270
-22956985 138 18045499716614902595
-23366157 5 17974296425952212999
-23402539 116 18202277022060654580
-23557571 272 17911800485977822952
-23559900 14 17906447728271453523
-23598288 3 17826528935137445674
-23728640 28 18337670944255981866
-25147074 1 17843395190742723533
-3091708 16 9193532936408243307
-3759504 43 18336829778957730839
-4073 2 18267583684741812696
-43471831 8 18339640045085039275
-458136 41 18266754501658804891
-474229 33 18337676412160526787
-5385378 56 18196379121941674785
-58807428 26 18412261696882493603
-59554788 281 18341063959876859846
-6138700 20 18052829053031361302
-633830 44 17989483013604498669
-7364860 26 18055070952475397663
-81228 2 17838880874433250407
-81539 233 18336543803235004663
-9709674 26 18129669720049045366
-9981440 41 18408889516643249923
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-390.78
-8.03
-4.24
-1
-2.21
-9.6
-0.01
--6.87
--0.39
--0.61
--0.64
-0.58
--0.03
--0.74
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-850.752
-
-> <PUBCHEM_SHAPE_VOLUME>
-212.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL75773.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL75773.sdf
deleted file mode 100644
index c4bfdf9306743e3c9efce4f841a95d7db41ce766..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL75773.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-3545
-  -OEChem-10062122043D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -0.7477   -1.0835    0.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5096   -1.8880   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6588   -1.6350    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2536   -0.2876    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8610    0.5297   -0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5536   -0.6805   -0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4218    0.4909   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4571   -1.1185    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6798    1.3493   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6912   -0.2232    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5288    0.1696    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8488   -0.1465    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1086    1.4564    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7939    0.9002    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0451    2.4877    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2783   -1.4486   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3830    2.2141    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1191    0.5701   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6213   -1.6568   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5133   -0.2078   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5704    1.1385   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3357   -1.6160    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5722   -1.8875   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5626    2.1106   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8293    1.8780   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5793   -0.8426    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6173    0.4700    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6789    1.1332   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9095    1.7064    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7360    3.5039    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6472   -2.3258   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1014    3.0306    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8969    1.3286   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9957   -2.6536   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  3  2  0  0  0  0
-  1  4  1  0  0  0  0
-  1 11  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  8  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6 18  2  0  0  0  0
-  6 19  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 20  1  0  0  0  0
-  7 21  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 22  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 26  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 29  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 30  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3545
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-21
-14
-18
-19
-10
-17
-25
-15
-8
-16
-3
-23
-7
-6
-22
-9
-12
-24
-5
-2
-4
-20
-13
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-24
-1 1.45
-10 0.27
-11 -0.01
-13 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.16
-19 0.16
-2 -0.65
-28 0.36
-29 0.15
-3 -0.65
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.85
-5 -0.9
-6 -0.62
-7 0.36
-8 0.36
-9 0.27
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 acceptor
-1 5 cation
-1 5 donor
-1 6 acceptor
-6 11 12 13 14 15 17 rings
-6 4 5 7 8 9 10 rings
-6 6 12 14 16 18 19 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000DD900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.4436
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.64
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10366900 7 17749106695487643363
-10498660 4 17313371302230501677
-10608611 8 18263923400756179425
-10906281 52 18269293334490400568
-10922523 26 18335699498173729197
-11471102 20 18413670223022899804
-116883 192 18200319793005862876
-12236239 1 16917071057766002451
-12623949 98 17910704247052661007
-12654215 9 18411416241613962456
-13134695 92 17775560948898645816
-13140716 1 18126276682952882536
-13464514 151 18120088386630213589
-14115302 16 17968391116661310958
-14251757 17 18336825286543232385
-14341114 328 13190343435395099045
-15099037 51 18413109454796937374
-15196674 1 18411701018956092165
-15219456 202 18337389439008401265
-15848700 24 18201435848821172276
-16945 1 18271519888138270744
-18186145 218 18333445439460401841
-18785283 64 18119531183074418200
-19049666 15 18261111893562703123
-200 152 17775567520082031184
-20233049 118 18333448729421220380
-20645477 70 18202008741513166230
-21267235 1 18342469110278862830
-21279426 13 18192430766531562911
-21285901 2 18340772529213644708
-21637258 2 15554181259822365652
-221357 26 18411974737881691229
-221490 88 18338521966039342699
-22289505 5 18410851023538065980
-23175994 123 18341339902624482782
-23402539 116 17917713448562492032
-23402655 69 18342457045103675285
-23526113 38 18334864887455203418
-23559900 14 18408885118960787090
-25 1 18334851697462554023
-2748010 2 18052542359510571328
-3004659 81 18041846104532808046
-3323516 105 18408040714877575201
-34934 24 18270955847663835898
-3524813 1 18260540109099138741
-4072396 5 18339629102083070624
-495365 180 18059284487291640752
-4990 188 18335420153558839047
-5104073 3 18339643455019879011
-5281201 14 18334579052991533757
-633830 44 18260820514850239735
-69090 78 18341328985102836151
-9709674 26 18263927820272349811
-9981440 41 17194015170038860489
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-368.18
-8.73
-2.22
-1
-4.5
-0.58
--0.07
--0.31
-1.78
--1.19
--0.22
-0.54
--0.1
-1.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-781.527
-
-> <PUBCHEM_SHAPE_VOLUME>
-205.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL76904.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL76904.sdf
deleted file mode 100644
index a24f0be23a130c6b611a463a9dfe83d6ffc785aa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL76904.sdf
+++ /dev/null
@@ -1,180 +0,0 @@
-2052
-  -OEChem-10062122043D
-
- 20 20  0     0  0  0  0  0  0999 V2000
-   -2.9812    0.9641   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1600    0.0343    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7407   -0.7390   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9123    2.2361    1.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1217   -0.6231   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8869    0.0665   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7134   -1.0891    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2439    0.2899   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8355   -0.1763    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0703   -0.8658    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2934   -0.8554   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3193   -0.0350   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6545   -0.4243   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0927    1.2170    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4341    0.4334   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1303   -1.6285    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5186   -1.2345    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5044   -1.7999   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8963    1.0269   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3933   -0.3578    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 19  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 13  3  0  0  0  0
-  4 14  3  0  0  0  0
-  5  6  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 15  1  0  0  0  0
-  7 10  2  0  0  0  0
-  7 16  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 17  1  0  0  0  0
- 11 12  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-2052
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-3
-4
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.53
-10 -0.15
-11 -0.18
-12 0.13
-13 0.49
-14 0.49
-15 0.15
-16 0.15
-17 0.15
-18 0.15
-19 0.45
-2 -0.53
-20 0.45
-3 -0.56
-4 -0.56
-5 0.03
-6 -0.15
-7 -0.15
-8 0.08
-9 0.08
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 1 donor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-6 5 6 7 8 9 10 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0000080400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.9003
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.376
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10857977 72 17458343074209418695
-12186901 62 17312823749281038446
-124424 183 18408600336537485522
-12916754 54 18130781325956703511
-12932764 1 18261101997916062754
-15653759 3 18040997362463743760
-15775835 57 17060059314652670408
-16945 1 18271794696982775095
-18175812 5 18336272339621585839
-18186145 218 18271515463994765275
-20510252 161 17531248322956189501
-20645476 183 16917348113258445279
-20653085 51 18202275935623228217
-21119208 17 16845575292304732395
-21130352 189 18343021107907449832
-21639500 275 17916576673861999936
-23175994 123 18340498785409953876
-23236772 104 14707213218549141452
-23402539 116 12823013062900947835
-23598294 1 16298375851641713613
-3286 77 18342742969803576523
-74978 22 17916866940868744126
-77492 1 16558753429340044426
-81228 2 17611185248894086387
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-266.41
-6.92
-1.34
-1.28
-2.83
-0.24
-0.24
-0.06
--0.79
--0.2
-0.33
-0.11
-0.46
-1.4
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-562.318
-
-> <PUBCHEM_SHAPE_VOLUME>
-145.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7775.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7775.sdf
deleted file mode 100644
index d278e949586ac216b710f783586eab64b9440aaa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7775.sdf
+++ /dev/null
@@ -1,279 +0,0 @@
-10066030
-  -OEChem-10062122043D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -0.7219    4.9452    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0154    2.1974   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7542    0.1626    1.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2713   -1.5271   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6049    3.8943   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5324    0.7112    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4728   -0.1276    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8560    2.5929    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8457    1.7670   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3466    2.0944    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6843    0.3999   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3449    3.9703    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9788    2.6070   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9272   -0.0447    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9388    0.0186    2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1548   -2.6173    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8169   -0.3075   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1738    0.0167    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8638   -3.8004   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3306   -2.5254    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9691   -0.5118   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3260   -0.1874    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2236   -0.4517   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7416   -4.8826   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2082   -3.6077    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9136   -4.7863    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1123    2.7502    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4662   -0.2163   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7027   -1.7992   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1960    4.7025   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4215    0.9036    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5007   -0.8870    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9663   -0.0868    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8591   -0.3566   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3178    0.2409    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0461   -3.8880   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5754   -1.6293    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8899   -0.7161   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3037   -0.1354    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1208   -0.6091   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5122   -5.8003   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1183   -3.5350    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5963   -5.6294    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 15  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 31  1  0  0  0  0
- 15 32  1  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 41  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10066030
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-16
-4
-12
-7
-11
-13
-14
-10
-9
-6
-2
-15
-1
-8
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.37
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.57
-30 0.37
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.49
-6 0.1
-7 0.1
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 8 9 12 13 rings
-6 14 17 18 21 22 23 rings
-6 16 19 20 24 25 26 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-0099986E00000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.9798
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.842
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17910143242967020433
-10411042 1 18121778602111125898
-10554248 39 17406549690538217951
-107951 10 18126572214919618948
-10815517 723 18272098240498738275
-121448 382 18198901409699364028
-12160290 23 18116969196432429531
-12553582 1 18120648291252011834
-12788726 201 18188504587098754034
-13690498 29 18269295589633438510
-138480 1 16537357684498437270
-13955234 65 17258505439775863441
-14251757 5 18408608075730943071
-15042514 8 18409733979774659723
-15664445 248 17475531937108093708
-15775530 1 17915440895883824512
-15927050 60 18053379891419126485
-1813 80 18051139390826029570
-20505436 4 17750244599796507792
-20587220 46 14897437809694286007
-20600515 1 17913802610357037523
-20739085 24 16823043322966787977
-20775438 99 17911483753277138949
-21033650 10 17485943943257176660
-22849339 104 18339940229092298790
-22849341 161 17976562803101575635
-22907989 373 18336277802745841700
-23366157 5 17183902467850667617
-23557571 272 18342167908512164888
-23559900 14 17409376517019552627
-23598288 3 18114761389984529570
-283562 15 18126841604154660201
-3091708 16 9274024871183670371
-4409770 3 18408608050072071335
-458136 41 17763469413443441857
-6700243 42 17768856162121970164
-79837 15 18265621969985029058
-9841814 1 17540797817361047434
-9981440 41 18048598122911260937
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-7.8
-6.98
-1.37
-5.1
-7.13
-0.29
--10.79
--1.06
--7.18
--1.28
-1.09
--0.42
-1.61
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1133.031
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78464.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78464.sdf
deleted file mode 100644
index 4020f93e0699e8a78c43932362776b4e24049993..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78464.sdf
+++ /dev/null
@@ -1,207 +0,0 @@
-11075446
-  -OEChem-10062122043D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-    2.3727   -2.9241    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.8549    2.2666    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5458   -1.5754   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9045   -0.0507    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2491    0.5088   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1808    0.5630   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6150   -0.8379   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6452   -0.7519   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2681    1.4846   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9496   -1.2596    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1224    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0002   -1.0570    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6071    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9405   -0.2744    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4582    1.2258    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5838   -2.5854   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0083    2.5401   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8317    2.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3842   -2.0686    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9884   -0.5705    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2392    1.9803    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3  7  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4 12  2  0  0  0  0
-  4 15  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5  9  1  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 10  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 15  2  0  0  0  0
- 11 18  1  0  0  0  0
- 12 19  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11075446
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.18
-10 0.18
-11 -0.15
-12 0.16
-13 0.18
-14 -0.15
-15 0.16
-16 0.27
-17 0.15
-18 0.15
-19 0.15
-2 -0.18
-20 0.15
-21 0.15
-3 0.03
-4 -0.62
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 3 cation
-1 3 donor
-1 4 acceptor
-5 3 5 6 7 8 rings
-6 4 6 8 11 12 15 rings
-6 5 7 9 10 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00A8FF7600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-30.0471
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18409164385665145437
-10967382 1 18410856572529966213
-10980938 120 18410855464686905768
-11471102 20 18410851066387239116
-12346645 44 18337952410700533088
-13140716 1 18337677386738080801
-13380535 21 18409739464431734515
-13380535 76 18335700602249323682
-14144814 61 18410293601281173553
-14325111 11 18410575084858537057
-14415576 193 18408606985030893356
-14576447 43 17985529294851340567
-14648413 74 18337675209110696130
-14897335 6 18411415150344025172
-15042514 8 17688309406067380298
-15196674 1 18410855477466494405
-15219456 202 18408886230755851977
-15375462 6 18410012143426309829
-15442244 35 18124034533371424952
-15536298 74 18342458127809811222
-15775835 57 18342742965366392309
-16945 1 18338799030042312263
-18186145 218 18270404884315538189
-20510252 161 18126572442394831121
-20559304 39 18411135797297352218
-20645477 70 18341891857730983231
-20671657 1 18411705348694635262
-21267235 1 18411428288548951695
-21501502 16 18412823564741376951
-21524375 3 18270682112012607220
-221490 88 18408895013774588058
-2255824 54 18336829693517664930
-22854114 111 18410294717920020296
-2334 1 18410575067557088751
-23366157 5 18113621149540659610
-23402655 69 18342730811263105229
-23463225 33 18338797793097096734
-23559900 14 18268986497394404762
-2748010 2 18337108969032828615
-3071541 12 18411422765674299926
-3091708 16 9331739327927588162
-335352 9 17906453225602538109
-43471831 8 18336541737350707394
-5104073 3 18409168792496575953
-53812653 166 18270959154256267928
-57096353 35 18269270321580868901
-6138700 20 18338524046016830550
-7364860 26 18341049632093008318
-74978 22 18267023864569420691
-81539 233 18334292106532144094
-84936 182 18201717366705767712
-9709674 26 18410015429060999571
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-302.47
-6.38
-2.58
-0.61
-1.78
-0.84
-0
--1.99
-0
--2.35
-0
--0.04
--0.01
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-664.779
-
-> <PUBCHEM_SHAPE_VOLUME>
-165.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78573.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78573.sdf
deleted file mode 100644
index d51b036fa0c8903c278df4b483e26daf99d73532..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78573.sdf
+++ /dev/null
@@ -1,446 +0,0 @@
-44460390
-  -OEChem-10062122043D
-
- 50 53  0     1  0  0  0  0  0999 V2000
-    2.2254   -0.8779   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0456    0.2034    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6579    3.0835    1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1962    2.2046   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6037   -3.6545   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1314    0.6071    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6707   -5.8259   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8651    1.7881   -2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4276    2.7880    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1543    2.8260   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0551   -0.3722    1.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.7441   -1.4297    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.0559    0.7267    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8893    1.1025    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9334    0.2894   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8291   -2.6046    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6538    2.2769    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6979    0.6667   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0218   -2.5955   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7952   -3.6940    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4276    2.6448   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4461    1.8423   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0704    0.6521    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8195   -3.6757   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0464   -4.7740    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8536   -4.7649   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1461    1.2241    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2978    1.7448    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0050    1.2406   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0156    1.7776   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3086    2.2816    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1675    2.2981   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7029   -0.8498    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6243   -1.8249    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7334    0.3660    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5271    1.6097    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7114    0.0360   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0337   -1.7470   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4176   -3.7119    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0178    3.5578   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0635   -5.6159    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2409    3.8445    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0915    1.5348   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4135    1.7352    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1194    0.8429   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4497   -2.8235   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5613   -6.4838    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0092    1.3871   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3498    2.6919    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8828    2.7520   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 42  1  0  0  0  0
-  4 22  1  0  0  0  0
-  4 43  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 46  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7 26  1  0  0  0  0
-  7 47  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 31  1  0  0  0  0
-  9 49  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 50  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 37  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 39  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 40  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 26  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 41  1  0  0  0  0
- 27 28  2  0  0  0  0
- 27 29  1  0  0  0  0
- 28 31  1  0  0  0  0
- 28 44  1  0  0  0  0
- 29 30  2  0  0  0  0
- 29 45  1  0  0  0  0
- 30 32  1  0  0  0  0
- 31 32  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44460390
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-129
-39
-74
-63
-136
-111
-119
-21
-114
-31
-160
-166
-8
-56
-100
-104
-150
-163
-113
-134
-91
-92
-158
-34
-7
-46
-88
-36
-54
-138
-24
-132
-32
-35
-151
-107
-126
-85
-76
-130
-157
-154
-108
-86
-103
-156
-96
-10
-67
-152
-165
-128
-120
-117
-2
-89
-82
-109
-87
-45
-80
-13
-123
-77
-50
-159
-29
-140
-147
-94
-161
-90
-133
-75
-112
-40
-58
-14
-52
-41
-164
-127
-121
-28
-65
-142
-42
-139
-37
-60
-33
-83
-79
-11
-141
-59
-125
-162
-47
-48
-15
-69
-105
-148
-155
-38
-135
-23
-9
-51
-68
-16
-118
-110
-93
-30
-149
-22
-153
-64
-122
-57
-131
-43
-4
-81
-78
-98
-144
-116
-99
-17
-61
-53
-145
-55
-19
-66
-115
-73
-146
-106
-12
-49
-102
-124
-27
-44
-18
-137
-84
-72
-101
-20
-26
-143
-71
-3
-97
-25
-6
-95
-70
-5
-62
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.36
-10 -0.53
-11 0.28
-12 0.42
-13 0.14
-14 -0.14
-15 0.08
-16 -0.14
-17 0.08
-18 -0.15
-19 -0.15
-2 -0.43
-20 -0.15
-21 -0.15
-22 0.08
-23 0.63
-24 0.08
-25 -0.15
-26 0.08
-27 0.09
-28 -0.15
-29 -0.15
-3 -0.53
-30 0.08
-31 0.08
-32 0.08
-37 0.15
-38 0.15
-39 0.15
-4 -0.53
-40 0.15
-41 0.15
-42 0.45
-43 0.45
-44 0.15
-45 0.15
-46 0.45
-47 0.45
-48 0.45
-49 0.45
-5 -0.53
-50 0.45
-6 -0.57
-7 -0.53
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 10 donor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 acceptor
-1 7 donor
-1 8 donor
-1 9 donor
-6 1 11 12 13 14 15 rings
-6 14 15 17 18 21 22 rings
-6 16 19 20 24 25 26 rings
-6 27 28 29 30 31 32 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-998
-
-> <PUBCHEM_CONFORMER_ID>
-02A6696600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-91.3642
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.019
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11477941 20 17326645955432202604
-11991303 11 18264508319551904318
-12160290 23 18198908208869951690
-12741549 16 17117192344188066995
-12788726 201 17977649124446759786
-12977781 61 16987986315580070158
-13681431 1 17544764430317762458
-13911987 19 17688630106965029822
-151778 21 18266740173664002493
-15484559 13 18200594696271290621
-17357779 13 17410216535481615194
-17974551 9 10967720056175521366
-1813 80 17189831567319012786
-19319366 153 18129361736513058205
-21120745 212 17543933637492638885
-21285901 2 17338163339679849046
-21304303 282 18193533774648099418
-21641784 216 17328607509724028852
-22182313 1 17343794961260501840
-238 59 18268998583094454026
-26353 1 17260469691581373974
-27425 322 18131346436321684301
-3388396 114 16531199943011470468
-376196 1 17968102971189232169
-437795 70 17627217194301740767
-44802255 64 17031125602582552094
-46194498 28 17826796932569812541
-469060 322 17755027728142594139
-5080951 261 17844532313203769570
-5252454 2 18335426781015539540
-59025328 239 16898726565123756959
-6677587 24 16671270761930972573
-9658208 31 18270408303431499864
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.85
-8.93
-6.93
-2.32
-1.33
-12.81
--0.38
--15.08
--3.37
-3.28
--1.1
--0.03
--1.09
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1333.964
-
-> <PUBCHEM_SHAPE_VOLUME>
-316.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78618.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78618.sdf
deleted file mode 100644
index b4c72358c20b1f7eb0f5b56542089c1a0c164f4d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78618.sdf
+++ /dev/null
@@ -1,216 +0,0 @@
-14929458
-  -OEChem-10062122043D
-
- 24 26  0     0  0  0  0  0  0999 V2000
-    3.5890    1.3821    1.0903 F   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4758   -0.2767   -0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6085    1.3901   -1.0842 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6762   -1.7803   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4795    0.6169   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3339    0.0014   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3562   -1.3939   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6925    0.4503   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5037   -0.6840   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9159    0.6559   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0895   -0.1063   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8089   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0344   -1.4981   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3079    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8901   -0.6010   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4143    0.5820   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6964    1.7193   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9931   -2.7400   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9647    1.7416   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7666   -3.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9463   -2.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7388    2.6343    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5400   -1.4661   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2372    2.6610   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 16  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6  8  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 16  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 17 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-14929458
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-22
-1 -0.34
-10 -0.15
-11 -0.14
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.16
-16 1.16
-17 0.16
-18 0.27
-19 0.15
-2 -0.34
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-3 -0.34
-4 0.03
-5 -0.62
-7 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 6 7 8 9 rings
-6 5 8 9 14 15 17 rings
-6 6 7 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00E3CE3200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.3843
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17113538671776716898
-10498660 4 18410011018229677117
-10608611 8 18338232648742415309
-10646746 165 18413106165036585400
-10967382 1 18410575054629962853
-10980938 120 18410012091802306179
-11132069 177 18408036329526302181
-11543360 7 15554156068963551977
-12173636 292 18340763763280273757
-12346645 44 18410009923033751699
-12788726 201 17246963235265153490
-13140716 1 18050009097420318331
-13380535 76 18409449180577748811
-14144814 61 18410011001170613977
-14325111 11 18410855417542453217
-14415576 193 18409452462053660206
-14897335 6 18411134714770499167
-15196674 1 18410573972277118247
-15219456 202 18338801113428621911
-15442244 35 18050848810323024387
-15536298 74 18341613659608571294
-15775835 57 18413390921315426179
-16945 1 18338799034458793731
-18186145 218 18268435641783831613
-200 152 17489866033680451275
-20510252 161 18343304743352768513
-20645477 56 18341328998114228200
-20645477 70 18200593575443263935
-21267235 1 18410020913723453163
-21501502 16 18339074883323719787
-21524375 3 18410855447386022530
-22854114 111 18335703788856574859
-23366157 5 17969789574908434162
-23402539 116 18342729732561350836
-23402655 69 18271235011948362509
-23463225 33 18334009463203139378
-23557571 272 18199200640292403295
-23559900 14 18199183984504336982
-25 1 18340767052813732978
-2748010 2 18337397015642019431
-3004659 81 18262811645321926846
-335352 9 18122343471608551446
-3545911 37 18409451354120948205
-474 4 17894918442230832068
-4990 188 17918000459905021958
-5104073 3 18337392634991539163
-53812653 166 18343015601342456680
-57096353 35 18342450457135429607
-6333272 397 18334298685989511705
-69090 78 18201996646684949991
-7364860 26 18198061378821638190
-9709674 26 18411987944405141775
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-318.07
-7.82
-1.99
-0.69
-0.82
-0.33
-0
--3.15
-0.01
--0.07
-0
-0.32
--0.14
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-720.789
-
-> <PUBCHEM_SHAPE_VOLUME>
-168.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78862.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78862.sdf
deleted file mode 100644
index d4e410eea3ccdf32055e6bc6a0d00e8b936fc394..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78862.sdf
+++ /dev/null
@@ -1,264 +0,0 @@
-21362674
-  -OEChem-10062122043D
-
- 35 38  0     0  0  0  0  0  0999 V2000
-    1.3887   -4.6025   -0.1222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7672   -2.0088   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4050    1.2364    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2475   -0.2152    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7668    2.7538    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1935   -0.1219    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4468   -0.7353   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4308    0.3031    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7492    1.5191    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0040   -0.8462   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5078   -2.1441   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0826   -2.2405   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8343    0.3237    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3188   -2.8818   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4139    2.7381    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4315    1.5768    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5170   -0.8087   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6634    0.1376   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8912   -0.2535    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5111    1.4168   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9670    0.6346    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5867    2.3049   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8147    1.9137   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6733    1.9331    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4723   -2.6451   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7885   -2.8819   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4273   -0.5833   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9071    3.6938    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1972    0.7965    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5138    1.6658    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0290   -1.2439    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5861    1.7520   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9229    0.3305    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4713    3.2982   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6526    2.6046   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 25  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 26  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 27  1  0  0  0  0
- 15 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 32  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 33  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 34  1  0  0  0  0
- 23 35  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362674
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-3
-2
-5
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 0.12
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.18
-15 0.16
-16 0.16
-17 0.54
-18 0.09
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-4 -0.55
-5 -0.62
-6 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 6 7 8 9 rings
-6 18 19 20 21 22 23 rings
-6 5 8 9 13 15 16 rings
-6 6 7 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F7F200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-63.7017
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.858
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114465651332024769
-10411042 1 17690561879896181318
-10595046 47 18343015567990124381
-10693767 8 17916309325513372318
-10835480 77 18263358110863792189
-11595378 159 16660914492163890525
-12293681 160 17846504772296593176
-12730499 353 18409457968154514235
-12769317 202 18342167856365947953
-12788726 201 17203051760224182857
-12930653 34 18336833099405936987
-13402501 40 18407759244286282085
-13631057 29 18057597871347640255
-13785724 45 17550393929900058959
-138480 1 17978509732987937638
-13878862 14 18119225300225651133
-13955234 65 18265337213769875243
-14466204 15 18410848859191280864
-14790565 3 18337393871747337060
-15196674 1 18410855490198246597
-15475509 35 16516245102724416474
-15664445 248 17841727205195878494
-15927050 60 18339360868438967974
-1601671 61 18335137596704174020
-16992752 21 17328025370063671714
-17844677 252 18196379126468477521
-19784866 9 18412542102649587994
-20157964 124 18339358566293253461
-20645477 56 18333169453852763685
-20739085 24 18187083927896925468
-21033648 29 18270111461035593032
-21065198 57 18265335002552222607
-21279426 13 18342465841998356108
-21307412 95 17986703474986587998
-21421861 104 17896308122171009746
-21756936 100 18198053884329962468
-21859007 373 17025139728152179685
-23559900 14 18194961846921387067
-244849 19 17896908494095704419
-245318 6 17606135114741785773
-335352 9 18411419519217120726
-3411729 13 18333730191761189506
-350125 39 18336263458204198268
-3545911 37 18410858759043054673
-376196 1 18058723753768028242
-38695281 34 18343019990984195206
-474 4 18411983559153329227
-5104073 3 18188496774863986065
-5385378 56 18340210695624574923
-57724786 102 18128263281537063953
-59755656 215 18338521846149328868
-633830 44 18343298201885598278
-636775 72 17693934507814519920
-77188 2 17762619482629292118
-7808743 9 18338231699211745249
-79837 15 18189898810339091578
-8272917 22 18341051822136134214
-9981440 41 18336826502056258467
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-454.39
-12.99
-4.07
-0.66
-11.98
-3.51
-0
--11.19
-0.78
--3.82
--0.25
-0.24
--0.03
-0.54
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1014.503
-
-> <PUBCHEM_SHAPE_VOLUME>
-242.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78885.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78885.sdf
deleted file mode 100644
index 643877ad921681518eb0e4fff93c0462d37b2794..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78885.sdf
+++ /dev/null
@@ -1,269 +0,0 @@
-21362748
-  -OEChem-10062122043D
-
- 39 42  0     0  0  0  0  0  0999 V2000
-    2.6577   -4.5174   -0.2049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8479   -2.5991   -0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6342    1.4984    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7738    1.2500    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6230   -0.5934    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8611    3.2679    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7742   -0.1238    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1069   -0.5356   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9190    0.6417    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0582    1.7370    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7028   -1.0241   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3844   -1.9172   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0033   -2.3872   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3025    0.8791    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3234   -2.8293   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5270    3.0433    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6993    2.2086    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7857   -1.3756    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0644   -0.6180    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2112   -1.2035    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1175    0.6785   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4109   -0.4926    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3173    1.3894   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4640    0.8039    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6177    2.8190   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9435    1.8248    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4145   -2.2627   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2416   -3.1552   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0281    0.0753   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7289    0.4126    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8789    3.9085    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7548    2.4638    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1894   -2.2104    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2594    1.1595   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3006   -0.9532    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2905    2.3888   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9513    3.4776    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3836    2.8132   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6301    3.2231   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3 24  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 18  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 27  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 29  1  0  0  0  0
- 16 31  1  0  0  0  0
- 17 32  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 33  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 36  1  0  0  0  0
- 25 37  1  0  0  0  0
- 25 38  1  0  0  0  0
- 25 39  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362748
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-34
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 0.08
-25 0.28
-26 0.27
-27 0.15
-28 0.15
-29 0.15
-3 -0.36
-30 0.37
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 0.03
-5 -0.55
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 19 20 21 22 23 24 rings
-6 6 9 10 14 16 17 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F83C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-78.104
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410855481846747743
-10411042 1 17762900970681023062
-10595046 47 18342734122951850671
-10835480 77 18336542734210634773
-12107183 9 18263350430997757906
-12293681 160 17702674392318786560
-12730499 353 18409739473222480138
-12769317 202 18342733044234577456
-12788726 201 17346607326756263761
-13402501 40 18408602599574307073
-13785724 45 17766001597154369614
-138480 1 18194965128624606158
-13878862 14 18192691398575727605
-13944108 23 18336552608087533340
-13955234 65 18337393742808940018
-14790565 3 18121502616250020276
-15196674 1 18409730655991945539
-15320467 1 18410573981248088717
-15400415 2 18339079392649165829
-15420108 30 18267850839680912418
-15475509 35 16443900545152978234
-15840311 113 18193281798388278477
-16992752 21 17544480752736258450
-17844677 252 18340495452589263123
-19427546 62 18409730677077067522
-20157964 124 18412262809801119519
-20715895 44 18411416211327768944
-21033648 144 18334006169511668335
-21033648 29 18125996303235511264
-21065198 57 18337393743177918851
-21315764 268 18190739735529779437
-21421861 104 17896023387525143994
-21859007 373 17242437332009290837
-22122407 14 18196946474553098937
-23559900 14 18339078168742086467
-244849 19 17896344470226411787
-245318 6 17462017757696830932
-2838139 119 18341326802990340077
-335352 9 18411702119570111030
-3411729 13 18334574642629930258
-34797466 226 18059866051965651751
-350125 39 18408603656842650044
-38695281 34 18343584079457403846
-4073 2 18186527613773738003
-474 4 18412266172528657298
-5104073 3 18187087235185267643
-5385378 56 18411702071602959594
-59755656 215 18410579470394517604
-60123966 16 18200313199919873303
-633830 44 18271241746319997862
-636775 72 17549538957163712256
-77188 2 17906734701023120166
-7808743 9 18266174113768903267
-8272917 22 18412827971599778158
-9981440 41 18265050417397081506
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-489.68
-15.42
-4.39
-0.66
-18.71
-1.89
-0
--13.5
-0.27
--5.17
--0.25
-0.23
-0.01
-1.01
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1086.99
-
-> <PUBCHEM_SHAPE_VOLUME>
-263.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL78917.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL78917.sdf
deleted file mode 100644
index 624adb993e39df689dd4c8c2f739e5c854440a10..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL78917.sdf
+++ /dev/null
@@ -1,276 +0,0 @@
-21362689
-  -OEChem-10062122043D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    1.3415   -4.6110   -0.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7972   -1.9891    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3961    1.2302    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2659   -0.2047    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7676    2.7262    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3469    1.4736   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1757   -0.1273    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4249   -0.7490   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4157    0.2834   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7421    1.5043    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0265   -0.8441    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4767   -2.1588   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0510   -2.2394    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8193    0.2948   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2829   -2.8891   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4147    2.7194    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4246    1.5444   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5392   -0.7902    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6795    0.1633    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9831   -0.3062    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0117    0.6294   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3734    2.3534   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7095    1.9865   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6687    1.9317    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4379   -2.6663   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8243   -2.8754    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4063   -0.6163   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9141    3.6787    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2347    0.8121    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5074    1.6265   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2218   -1.3640    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0469    0.3017   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0846    3.3992   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4950    2.7334   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362689
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-13
-7
-11
-2
-5
-12
-4
-3
-6
-10
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.4
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 -0.15
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 7 8 9 10 rings
-6 5 9 10 14 16 17 rings
-6 6 19 20 21 22 23 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F80100000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.7258
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17690280404908927598
-10595046 47 18342452618010316301
-10693767 8 17915746379854931278
-10835480 77 18335134238593954949
-12107183 9 17477489707950828105
-12293681 160 17846223293003816200
-12730499 353 18409176497546682419
-12769317 202 18341040852710571417
-12788726 201 17202770285263315929
-12930653 34 18336552719635304883
-13402501 40 18408884048928997957
-13631057 29 18129094710165677271
-13785724 45 17621321234284501735
-138480 1 17978510828162400070
-13878862 14 18046323281268179725
-13955234 65 18264774263869201491
-14466204 15 18411130334183828800
-14528608 73 18413106165105111901
-14790565 3 18337394958384644924
-15196674 1 18410855473023619681
-15475509 35 16371849530572379162
-15664445 248 17840880581247804670
-15927050 60 18411418458187196870
-17844677 252 18196660601466215785
-18335252 98 18408606977374628819
-18608769 82 18339082722145535027
-19427546 62 18409168813929583779
-19611394 137 17824557481172050315
-19784866 9 18412540998858817178
-20157964 124 18338513046135937533
-20739085 24 18186802448625228052
-21033648 144 18114169865613565047
-21033648 29 18269831089844332984
-21065198 57 18266178323670510731
-21279426 13 18342185466533279724
-21307412 95 17985859045750997686
-21421861 104 17896591787549379842
-22393880 68 18272652367586831927
-22950370 63 9222963585797268112
-23558518 356 17540811033655288048
-23559900 14 18267582395276288331
-23845131 108 18261109699167529771
-23929065 36 17553177206415378394
-239999 70 18201443510858556806
-244849 19 17896909589328189139
-245318 6 17606416581086318325
-335352 9 18410857668801694454
-3411729 13 18334574616691321434
-350125 39 18336263453946082796
-3545911 37 18410014338513359017
-38695281 34 18343019991026419222
-4058900 60 18260842487860961986
-4073 2 18041003976460484274
-474 4 18410575080505359331
-5104073 3 18260554373175788795
-5385378 56 18339646641848662819
-543358 83 18268995288928644115
-59755656 215 18410579444487459884
-633830 44 18342453768376107222
-67856867 119 18338791213486917323
-77188 2 17762055433164249494
-7808743 9 18338794644875441553
-8272917 22 18340488867866659606
-9709674 26 18337395933727498819
-9981440 41 18336546122370028843
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.41
-12.84
-4.1
-0.6
-12.27
-3.51
-0
--11.12
--0.06
--3.45
--0.03
--0.01
-0.02
-0.04
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1003.785
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL79004.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL79004.sdf
deleted file mode 100644
index 9621f230958b99a80a9a67cb1f6233bb2efb147c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL79004.sdf
+++ /dev/null
@@ -1,267 +0,0 @@
-9949093
-  -OEChem-10062122043D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-    1.3537   -4.6016   -0.1134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7837   -1.9786   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4107    1.2377    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2513   -0.1957    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7827    2.7319    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9465    0.6144    0.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1899   -0.1192    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4391   -0.7411   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4301    0.2906    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7568    1.5113    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0123   -0.8355   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4906   -2.1505   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0649   -2.2303   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8337    0.3016    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2966   -2.8803   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4298    2.7257    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4394    1.5503    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5252   -0.7803   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6648    0.1741   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5018    1.4299   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8706   -0.2037    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5860    2.3005   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7757    1.8485    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6838    1.9395    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4517   -2.6581   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8108   -2.8657   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4204   -0.6096    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9295    3.6849    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1934    0.8157    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5222    1.6319    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5821    1.7719   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0406   -1.1834    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5054    3.2982   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6518    2.4880    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  2  0  0  0  0
- 20 31  1  0  0  0  0
- 21 32  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9949093
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-8
-9
-12
-5
-3
-7
-1
-10
-4
-6
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.09
-2 -0.57
-20 -0.15
-21 0.16
-22 -0.15
-23 0.16
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 7 8 9 10 rings
-6 5 9 10 14 16 17 rings
-6 6 19 20 21 22 23 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0097CFA500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-64.5998
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18114465651316200521
-10411042 1 17618504285842429118
-10595046 47 18343015563695176589
-10693767 8 17916309329818882622
-11595378 159 16660914492137523261
-12293681 160 17846504768012175376
-12390115 104 18269008646282007984
-12403259 415 18129381677782710312
-12730499 353 18409457968154520731
-12769317 202 18341886381368144769
-12930653 34 18336833095105688443
-13402501 40 18407758144764111309
-13631057 29 18057597871337084279
-13785724 45 17478616711332482167
-138480 1 17978509728703513350
-13878862 14 18118943825259509461
-13955234 65 18265337213764600491
-14466204 15 18410847759706039848
-14790565 3 18337393867468181028
-15196674 1 18410855494503756908
-15475509 35 16516246197946338714
-15664445 248 17841727205216971014
-15927050 60 18411136983215767454
-1601671 61 18335137592403957956
-16992752 21 17328307940246499762
-17844677 252 18196379122162967201
-19784866 9 18412541003148503226
-20157964 124 18339075991799653301
-20645477 56 18261111859809567501
-20739085 24 18187083923623050676
-21033648 29 18270111461040861288
-21065198 57 18265334998251974063
-21279426 13 18342184362742476444
-21307412 95 17986421995714923038
-21421861 104 17896308122186821010
-21756936 100 18198052784834158956
-21859007 373 17025139728141597701
-23559900 14 18194961842679147763
-244849 19 17896908489795449371
-245318 6 17606135110404613957
-335352 9 18411419519222395470
-3411729 13 18333730187471496954
-350125 39 18335983082739134932
-3545911 37 18410858759027230401
-376196 1 18058723753773309482
-38695281 34 18343019991000025958
-474 4 18411983554842524675
-5104073 3 18188496774848168305
-5385378 56 18340210695629875667
-59755656 215 18338521841875460588
-633830 44 18343016722624456846
-636775 72 17693653032864182960
-77188 2 17690561888591364190
-7808743 9 18049440641424766552
-79837 15 18190180281031384442
-8272917 22 18341051822141402470
-9981440 41 18336826497750735171
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.41
-12.69
-4.07
-0.65
-11.54
-3.59
--0.01
--11.17
-0.71
--3.56
--0.24
-0.21
--0.03
-0.51
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1005.781
-
-> <PUBCHEM_SHAPE_VOLUME>
-239.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7914.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7914.sdf
deleted file mode 100644
index 7190e091eec6eff5d9371e80ba346c1b06abc73e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7914.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-10360970
-  -OEChem-10062122043D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-    2.2286    4.2580   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2302    4.2562    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3721   -1.0787   -0.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3714   -1.0793    0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    4.6624    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6700    2.5116   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6707    2.5112    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6812    0.1428   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6806    0.1424    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3754    1.3416   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3756    1.3408    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1059    3.9028   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1072    3.9022    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7172   -1.4440   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7166   -1.4445    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2815   -2.4495   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2806   -2.4501    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4993   -0.8037    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4991   -0.8043   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3938   -2.1705    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3934   -2.1711   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6170   -2.8121   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6162   -2.8127    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8349   -1.1663    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8348   -1.1669   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8214   -2.5589    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8211   -2.5595   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4155    1.3741   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4156    1.3727    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7828   -1.8279   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7819   -1.8283    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0010    5.6763    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6874   -2.9566   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6862   -2.9571    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0856   -0.0343    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0858   -0.0350   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0415   -3.5946   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0404   -3.5952    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4291   -0.6616    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4294   -0.6622   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9783   -3.6159    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4634   -1.9526   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1366   -2.4177    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4630   -1.9516    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1359   -2.4203   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9785   -3.6158   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 30  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 31  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 32  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 33  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 35  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 37  1  0  0  0  0
- 23 38  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 26 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 27 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10360970
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-3
-9
-2
-5
-11
-12
-10
-16
-8
-15
-4
-7
-6
-13
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.14
-21 -0.14
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.14
-27 0.14
-28 0.15
-29 0.15
-3 -0.6
-30 0.4
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-5 -0.49
-6 0.09
-7 0.09
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 6 7 12 13 rings
-6 14 16 18 20 22 24 rings
-6 15 17 19 21 23 25 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009E188A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-109.7936
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.92
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17979618054501116770
-10411042 1 18410573985151899367
-1100329 8 18337675205338474897
-11101153 10 18409454687701450316
-11265709 11 18410293605444447387
-11488393 25 18118410776271991793
-12107183 9 18342189843411117555
-12440605 4 18266766677522805576
-12516196 113 18410290328474545462
-12553582 1 18266482986331971495
-12623949 98 17561094566298625702
-12730499 353 17832432273697495275
-12788726 201 18334588919017072786
-13004483 165 18340759395040349802
-13757389 114 17907597830245526836
-13782708 43 17823416175360974131
-138480 1 14879190696871400640
-13955234 65 17979641461370473667
-140371 6 18410582776997615471
-14068700 686 18270678646301716302
-14508225 48 18410566258579359877
-14844126 61 18118130160415178824
-14866123 147 18122907525774697731
-15042514 8 18266746770422526217
-15927050 60 17619915402010781870
-16087824 20 18122343476980347381
-16992727 255 17898843553209477685
-16992752 21 18410866443272492590
-17686467 74 18410285901423047194
-1813 80 18130239210726377695
-18365409 1 18123185698328454645
-1979834 28 18126552647465518768
-20101258 96 18338248063279801288
-20642791 13 18339642218312201750
-21049683 271 18116440421454681396
-21120745 212 18340221686942199124
-21133410 58 18339350981408727631
-21304303 172 18340488863676855913
-2132832 1 18187375294341334420
-21478907 32 18410857650820250953
-21703447 108 18339348700832801698
-21796203 349 18048913893350069026
-23536364 44 18262785269278324575
-23559900 14 18265046015514590491
-24771750 20 17466798490151941268
-255183 313 17838072415786375601
-283562 15 18263081024578734626
-3004659 81 17967531281257236630
-3103668 31 18189612736364919717
-3298306 158 17758966208731107068
-3421961 26 18339642372814798067
-4015057 19 18265888254506984495
-437815 12 18408316697066394527
-4408954 87 17126227676264555041
-5309563 4 18411699885069661862
-5385378 56 18050854617588489081
-57527452 28 16199277964458867021
-5969126 39 18341886351720163646
-59755656 520 17760646963052602980
-6004065 56 18338510975419161371
-613672 6 18410849962570971343
-6698420 124 17123112703745364432
-6700243 42 17771658705507605878
-7399639 24 18200574948892657778
-77188 2 18410855490209283388
-9658208 31 17694512442432660204
-9981440 41 17182787563081585584
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-528.97
-13.03
-6.4
-0.91
-0.01
-9.82
-0
--21.47
-0
-0
-0
-0
--0.35
--0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.977
-
-> <PUBCHEM_SHAPE_VOLUME>
-284.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7929.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7929.sdf
deleted file mode 100644
index 23f2bf16f52ec650ca76ebc7ae06b276d97d359c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7929.sdf
+++ /dev/null
@@ -1,349 +0,0 @@
-10345125
-  -OEChem-10062122043D
-
- 60 65  0     0  0  0  0  0  0999 V2000
-    2.2006    5.0627   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2019    5.0609    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3547   -0.2741   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3542   -0.2746    0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0007    5.4670    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6725    0.9475   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6721    0.9471    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6616    3.3163   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6622    3.3159    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3581    2.1463   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3582    2.1455    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0921    4.7075   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0932    4.7068    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7062   -0.6394   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7057   -0.6398    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2362   -1.6448   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2355   -1.6455    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5292    0.0009    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5292    0.0006   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3955   -1.3657   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3952   -1.3661    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5781   -2.0074   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5774   -2.0078    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8711   -0.3616    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8711   -0.3618   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7874   -1.7408    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7872   -1.7410   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1642   -2.7495    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1645   -2.7496   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7536   -1.0943   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7530   -1.0946    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.5063   -3.1116    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5066   -3.1116   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0956   -1.4566   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0952   -1.4567    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4719   -2.4652    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.4719   -2.4651   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3840    2.1788   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3841    2.1774    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7508   -1.0232   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7501   -1.0237    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    6.4810    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6101   -2.1521   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6091   -2.1529    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1437    0.7699    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1439    0.7696   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9709   -2.7919   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9701   -2.7924    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4936    0.1453    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4939    0.1451   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4243   -3.2638    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4248   -3.2638   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4776   -0.3060   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4766   -0.3064    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7995   -3.8969    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8001   -3.8967   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.8478   -0.9534   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.8470   -0.9535    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.5169   -2.7470    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
-  -10.5170   -2.7470   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 40  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 42  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 39  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 22  1  0  0  0  0
- 16 43  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 44  1  0  0  0  0
- 18 24  2  0  0  0  0
- 18 45  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 46  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 24  1  0  0  0  0
- 20 26  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 25  1  0  0  0  0
- 21 27  1  0  0  0  0
- 22 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 28  2  0  0  0  0
- 26 30  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 31  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 51  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 52  1  0  0  0  0
- 30 34  2  0  0  0  0
- 30 53  1  0  0  0  0
- 31 35  2  0  0  0  0
- 31 54  1  0  0  0  0
- 32 36  2  0  0  0  0
- 32 55  1  0  0  0  0
- 33 37  2  0  0  0  0
- 33 56  1  0  0  0  0
- 34 36  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 37  1  0  0  0  0
- 35 58  1  0  0  0  0
- 36 59  1  0  0  0  0
- 37 60  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10345125
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-9
-4
-15
-14
-10
-6
-7
-16
-13
-1
-8
-12
-11
-3
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-56
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-28 -0.15
-29 -0.15
-3 -0.6
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-36 -0.15
-37 -0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.4
-41 0.4
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.49
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.15
-57 0.15
-58 0.15
-59 0.15
-6 0.1
-60 0.15
-7 0.1
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-6.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-5 5 8 9 12 13 rings
-6 14 16 18 20 22 24 rings
-6 15 17 19 21 23 25 rings
-6 26 28 30 32 34 36 rings
-6 27 29 31 33 35 37 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009DDAA500000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-154.6516
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.072
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10100884 174 18261108557096898858
-10411042 1 18410572885640369029
-11062273 19 18194129735382664869
-11146851 88 18334015007748391222
-11297750 10 18260539043921447501
-11411753 3 17533779567023860619
-11672396 167 18270676598045778935
-12013929 94 18336828599245854434
-12202916 173 18410860957687586882
-12539745 222 17774726363632743730
-12645989 146 18411136983283572815
-12741549 16 17846779598817033985
-12758862 11 17095245855779023266
-12758862 56 18335134336951026379
-13248334 5 18049722115848206296
-13631057 29 18334858265116441826
-13692115 27 18261101967856852236
-13782708 43 18041275586915485579
-14068700 675 18408606950460190916
-14068700 686 18126848197298510606
-14150022 121 17917434159840596240
-15351339 4 17749942272163368571
-15773216 30 18044943612965776636
-15876981 60 18189345572145412268
-16067689 302 18341614846048264876
-16090146 7 16950863405691410762
-16991971 28 18409165536611113258
-16992752 21 18410582756302936004
-16993427 108 18261944168199776986
-17686467 74 18412819171776135408
-19301679 30 18412824677206744768
-20771845 171 18042971063609977692
-20771845 65 18272652384920176009
-21133410 58 18266171911105847383
-21304303 172 18411423873454583369
-21792938 131 18338240474901601856
-21792938 169 18054212500118553047
-21927370 108 18411422782527459489
-23523787 8 15647048287509013379
-23559900 14 18192992836945304811
-23569943 247 18409167745274304123
-23729398 52 18192156103701122636
-25242607 90 18271516567775629866
-255183 451 18411419539737642652
-3103668 31 18261389980808016061
-4408954 87 17124547618149865001
-5219985 9 18410578387492942530
-54039377 194 18408323285134821863
-58083652 198 18335432295404881752
-5969126 39 18340764849938641508
-6057620 51 18260271820558262698
-6698420 124 17194894328791722480
-6700243 42 17842589304617508292
-9962374 69 18270396217715600631
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-734.76
-29.46
-6.59
-1
-0
-13.99
-0
--49.27
-0.01
-0
-0
-0
--0.47
--1.75
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1659.207
-
-> <PUBCHEM_SHAPE_VOLUME>
-386.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL7939.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL7939.sdf
deleted file mode 100644
index e87b8b9c2330b3c8eeaccecea30be56ac62825ed..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL7939.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-6711154
-  -OEChem-10062122043D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    6.6723   -2.3555    0.4321 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6722   -2.3559   -0.4307 F   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1776    4.1834   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1789    4.1817    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3407   -1.1533   -0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3400   -1.1538    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0006    4.5878    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6547    2.4371   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6553    2.4367    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6656    0.0683   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6650    0.0679    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3439    1.2670   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3441    1.2663    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0807    3.8283   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0817    3.8276    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6725   -1.4533   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6719   -1.4538    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3076   -2.4982   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3068   -2.4986    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4313   -0.7227    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4311   -0.7232   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6499   -2.8011   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6493   -2.8015    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7737   -1.0254    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7737   -1.0259   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3832   -2.0647    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3830   -2.0650   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3552    1.3028   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3551    1.3016    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7557   -1.9132   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7548   -1.9136    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008    5.6018    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7505   -3.0821   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7495   -3.0824    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9882    0.0692    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9883    0.0686   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1248   -3.6101   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1241   -3.6103    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3429   -0.4580    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3431   -0.4586   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 15  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-6711154
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-10
-16
-12
-14
-2
-7
-9
-3
-8
-6
-11
-5
-13
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.19
-10 0.1
-11 0.1
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 0.1
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.19
-27 0.19
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-5 -0.6
-6 -0.6
-7 -0.49
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 7 8 9 14 15 rings
-6 16 18 20 22 24 26 rings
-6 17 19 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-0066677200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-106.5962
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.92
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 17979619154002208018
-10411042 1 18410575084668801895
-1100329 8 18337957779837375833
-11101153 10 18409454687701482796
-11265709 11 18410294704956036195
-11488393 25 18118411875809999833
-12107183 9 18342189843411039627
-12342043 65 17533797154651668291
-12516196 113 18410289228978709442
-12553582 1 18266765560820290446
-12623949 98 17560813091311359054
-12730499 353 17758968408556228939
-12788726 201 18334870393977920250
-13004483 165 18340758291244304258
-13140716 1 18412831261133341841
-13757389 114 17835542435251947036
-13782708 43 17895758542931608131
-138480 1 14879190696871400645
-13955234 65 17979924035874668867
-140371 6 18410582772686791471
-14068700 686 18271241596218201374
-14508225 48 18410567358085725885
-14840074 17 17917990620267199174
-14866123 147 18050851018331925091
-15042514 8 18194690271574852529
-15927050 60 17547857812320354382
-16087824 20 18122343476980347349
-16992727 255 17898843553220059645
-16992752 21 18410867547105428934
-1813 80 18130239210678878967
-18365409 1 18123747548812504613
-1979834 28 18126553747008808040
-20642791 13 18339923693225569902
-21049683 271 18116162253507739180
-21120745 212 18268729246165424308
-21304303 172 18340770342959096385
-2132832 1 18187094923134328060
-21478907 32 18411139117212210849
-21703447 108 18339630150024189578
-23536364 44 18263066739965290743
-23559900 14 18265046015467059267
-255183 313 17838072411465054033
-283562 15 18263362499571211098
-3004659 81 17967812756244457814
-3103668 31 18117555138016252221
-3298306 158 17759247683744760484
-3421961 26 18339642372777842323
-4015057 19 18194112135429942975
-437815 12 18408878543223705375
-5309563 4 18411699889380453398
-5385378 56 18050574242102300721
-57527452 28 16199279063975782525
-5969126 39 18342166727185220550
-59755656 520 17760648062543112276
-6004065 56 18338791350915892691
-613672 6 18410851062087886863
-6669772 16 17765167450660810604
-7399639 24 18200574953192886850
-77188 2 18410855490225120636
-9658208 31 17694795016905226332
-9981440 41 17110727765746533840
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-514.42
-11.84
-6.14
-0.91
-0
-8.87
-0
--18.43
-0
-0
-0
-0
--0.23
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1152.964
-
-> <PUBCHEM_SHAPE_VOLUME>
-272.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8000.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8000.sdf
deleted file mode 100644
index f51678fd1d67ed2dc563c5d424f3a8e41140b672..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8000.sdf
+++ /dev/null
@@ -1,314 +0,0 @@
-10046873
-  -OEChem-10062122043D
-
- 50 54  0     0  0  0  0  0  0999 V2000
-    2.5581    2.2812   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5594   -2.2796    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0713    0.0010    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6978    1.3836   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6968   -1.3851    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8948    0.6726   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8952   -0.6716    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4775    0.6857   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4771   -0.6861    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2824    1.1171   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2830   -1.1154    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2776    1.3835   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2768   -1.3831    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5047    0.0014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0615    2.7232   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0594   -2.7248    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2066   -0.8839    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2062    0.8863   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6015   -0.8841    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6011    0.8859   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0653    3.3141   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0628   -3.3171    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4211    3.4722    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4181   -3.4726   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2987    0.0007   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4258    4.6441   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4222   -4.6471    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7817    4.8022    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7776   -4.8026   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7841    5.3880    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7796   -5.3899   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2457    2.4336   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2442   -2.4332    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4480    0.8072   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4476   -0.8095    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6977   -1.5669    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6969    1.5693   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1451   -1.5689    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1445    1.5705   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5728    2.7457   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5710   -2.7496    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6534    3.0366    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6506   -3.0359   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3848    0.0005   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2063    5.1003   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2024   -5.1045    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2861    5.3802    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2813   -5.3797   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0656    6.4231    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0604   -6.4251   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  2  0  0  0  0
-  2 11  2  0  0  0  0
-  3 10  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 34  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 35  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 11  1  0  0  0  0
-  7 13  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 33  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 21  2  0  0  0  0
- 15 23  1  0  0  0  0
- 16 22  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 36  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 37  1  0  0  0  0
- 19 25  2  0  0  0  0
- 19 38  1  0  0  0  0
- 20 25  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 26  1  0  0  0  0
- 21 40  1  0  0  0  0
- 22 27  1  0  0  0  0
- 22 41  1  0  0  0  0
- 23 28  2  0  0  0  0
- 23 42  1  0  0  0  0
- 24 29  2  0  0  0  0
- 24 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 45  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 47  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 48  1  0  0  0  0
- 30 49  1  0  0  0  0
- 31 50  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10046873
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-6
-8
-9
-12
-10
-1
-13
-14
-11
-3
-5
-7
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.57
-10 0.54
-11 0.54
-12 -0.15
-13 -0.15
-14 0.12
-15 0.1
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.24
-30 -0.15
-31 -0.15
-32 0.15
-33 0.15
-34 0.4
-35 0.4
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.15
-5 -0.6
-50 0.15
-6 0.09
-7 0.09
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-11
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-5 3 6 7 10 11 rings
-6 14 17 18 19 20 25 rings
-6 15 21 23 26 28 30 rings
-6 16 22 24 27 29 31 rings
-6 6 7 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-31
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-00994D9900000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.9644
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-55.918
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18337674118864716722
-10290309 65 18197230143698973811
-10319688 45 18267868457293791467
-10411042 1 18122345945868695491
-10940486 97 18334582330400162748
-11056379 131 18411707607752838270
-11445158 3 14491630865763911158
-11763715 3 18047771569477067669
-12758862 56 18119523500021972371
-12788726 201 18334568066934819163
-12988421 55 17984438355936011745
-13248334 5 17185876091591569677
-13540713 5 18113337514574921372
-13690498 29 18269848669297910566
-13757389 114 18336277742775217788
-138480 1 16537358788921866503
-14068700 675 18190459557100318766
-14347332 77 18265335182571636126
-14394314 77 18051138287277436267
-14790565 3 17977948977773393052
-15131766 46 15143535797902000430
-15347591 1 18411136936455215474
-15400415 2 18050566244668032064
-15439362 3 17908705034122163422
-15927050 60 18265331703174022202
-16087824 20 18410293619706072479
-16992779 147 16975074427827566137
-19427546 20 18408606976393460092
-21033650 10 18190770629335073750
-21130935 74 18408877427323577354
-21796203 349 17541697183898211771
-22311459 1 18411419513909277187
-23522609 53 17976010804955815492
-23929065 36 18340188791613118912
-283562 15 18261109733247284090
-3627633 1 18338797944048459287
-4058900 60 17909835327575243697
-4409770 3 18409164412172998701
-44280117 145 18410295844314457478
-504843 32 18264204725751932901
-5104073 3 18040715836686300736
-58083652 198 18047756189806433355
-6058803 2 18187365428980770282
-6673363 416 17977963590085818452
-6691757 9 18270115695825659536
-6697151 62 17835216207122570471
-6700243 42 17912683286266613996
-6898599 12 18408890607433171588
-77188 2 17978510068321797829
-9981440 41 18121504553496841489
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-611.28
-14.26
-8.34
-0.95
-29.1
-0.02
-0
--0.02
-0.01
--23.29
-0
--0.16
-0
--0.78
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1371.356
-
-> <PUBCHEM_SHAPE_VOLUME>
-320.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL80121.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL80121.sdf
deleted file mode 100644
index 28d7018980a4d7047b063ea95c97669bbe3d4174..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL80121.sdf
+++ /dev/null
@@ -1,239 +0,0 @@
-21362732
-  -OEChem-10062122043D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    1.9021    3.8289   -0.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    4.4711   -0.3616    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7251   -1.3885   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2978   -1.2758   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4106   -1.2425   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0721   -0.2678   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7744    0.8415    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1192    0.3527    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0537   -1.0403   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4671   -0.1554   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1984    2.1293    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0137    1.1307   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3838    0.9620    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1951    2.2576   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1936   -1.8337   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4784    0.1078    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6988   -1.3147    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2193   -2.7302    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3821   -2.3391   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8369    3.0090    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0806    1.3123   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5082    2.0387    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1679   -2.9155   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8200   -2.1739   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4863    0.5123    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8468   -3.2628   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8888   -3.2450    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3125   -2.7233   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  6  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 24  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  2  0  0  0  0
-  6 10  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 13  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 11 14  2  0  0  0  0
- 11 20  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 21  1  0  0  0  0
- 13 16  2  0  0  0  0
- 13 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362732
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-3
-4
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.18
-10 0.12
-11 -0.15
-12 -0.15
-13 -0.15
-14 0.18
-15 0.16
-16 0.16
-17 0.57
-18 0.06
-19 0.27
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.37
-25 0.15
-3 0.03
-4 -0.55
-5 -0.62
-6 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-5 3 6 7 8 9 rings
-6 5 8 9 13 15 16 rings
-6 6 7 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-0145F82C00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.2495
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.782
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338798914310563682
-10608611 8 18336823216870493469
-10967382 1 18194402427325185093
-1100329 8 18197503913431041705
-11578080 2 17387106763834163740
-11680986 33 18191029104218244307
-12032990 46 18410576154115424755
-12403259 226 18408599271406929173
-12553582 1 18264197033028013002
-12839892 36 17763725990520676352
-13140716 1 18411146857133590737
-138480 1 18410574015586045992
-13955234 65 18196374938147552673
-14115302 16 17749403554362461934
-14790565 3 17546733655575388248
-14866123 147 17620758280072114242
-15042514 8 17978229357606568802
-15099037 51 18337387133133060069
-15196674 1 18410573959381673350
-15352361 1 18410855417521815446
-15442244 35 18412266133889782209
-15536298 74 18342175621687775056
-16945 1 18410576184428258565
-17492 89 18267020742477064175
-17804303 29 18408889520864285695
-18186145 218 17676478489011029867
-200 152 18060411418227965463
-20645477 70 18263635337542320751
-20671657 1 18339366390980180053
-20671657 53 18412267211731199716
-20871998 22 18411415094804745536
-21029758 11 18339637850061442833
-21267235 1 18410865347148613163
-21296965 67 18411135797239284376
-21501502 16 18269558406818150677
-221490 88 18263369259817742035
-2255824 54 18338519767342900860
-2297311 6 18198070188316364814
-23175994 123 18337393742718554391
-23366157 5 18042402598511956580
-23402539 116 18198895916451692151
-23463225 33 18411983572022335255
-23557571 272 18056766429886619198
-23559900 14 18340481257078960160
-2748010 2 18336540620664420197
-3004659 81 18042126475539490822
-3071541 12 18266461082204425252
-3071541 37 18119253002421883380
-3091708 16 9356751044158606520
-314173 41 18410299086097166574
-335352 9 18338798897594801653
-3421961 26 18411980286673092720
-350125 39 18409453575020421517
-43471831 8 17834391602732467728
-4409770 3 17684079184765252628
-5104073 3 18411982455315021363
-7364860 26 18267866258212338144
-81228 2 17981624679620272664
-8809292 202 18261115188209041307
-9709674 26 18263644146488810875
-9981440 41 17617653701606948376
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-351.49
-8.07
-3.31
-0.6
-1.04
-2.34
-0
--5.29
--0.01
--3.39
-0
-0.01
-0.03
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-772.834
-
-> <PUBCHEM_SHAPE_VOLUME>
-191.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8036.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8036.sdf
deleted file mode 100644
index 1f4d8dca06e1e0e119017757152eaaa9e45702dc..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8036.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-10246831
-  -OEChem-10062122043D
-
- 43 46  0     0  0  0  0  0  0999 V2000
-   -2.2069    3.7496    0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2038    3.7517   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0011    4.1800    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3530   -1.5661    0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3525   -1.5667   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6601    2.0242    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6604    2.0239   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6711   -0.3454    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6711   -0.3457   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3554    0.8536    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3553    0.8530   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0924    3.4148    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0915    3.4141   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0041    5.6294    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6786   -1.8656    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6783   -1.8665   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3325   -2.9099    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3312   -2.9115   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4121   -1.1347   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4128   -1.1346    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6689   -3.2116    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6678   -3.2132   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7485   -1.4362   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7495   -1.4363    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3768   -2.4747   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3769   -2.4757    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3768    0.8894    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3764    0.8884   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7775   -2.3264    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7766   -2.3272   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9442    6.0218   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1396    5.9692    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8380    5.9874   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7950   -3.4940    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7929   -3.4961   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9530   -0.3433   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9545   -0.3425    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1582   -4.0203    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1563   -4.0227   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2978   -0.8685   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2996   -0.8681    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4168   -2.7109   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4170   -2.7119    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  2  0  0  0  0
-  2 13  2  0  0  0  0
-  3 12  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 27  1  0  0  0  0
- 11 28  1  0  0  0  0
- 14 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 14 33  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 36  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 39  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 40  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 41  1  0  0  0  0
- 25 42  1  0  0  0  0
- 26 43  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10246831
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-4
-5
-2
-9
-3
-7
-6
-10
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.57
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.3
-15 0.1
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.15
-28 0.15
-29 0.4
-3 -0.42
-30 0.4
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.6
-6 0.09
-7 0.09
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-5 3 6 7 12 13 rings
-6 15 17 19 21 23 25 rings
-6 16 18 20 22 24 26 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-7
-
-> <PUBCHEM_CONFORMER_ID>
-009C5AAF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-103.9812
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.844
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17904176166980755394
-10411042 1 18410576184180734979
-10940486 97 17614303069677772270
-1100329 8 18337674110111057001
-11014199 57 18410579452966630842
-11056379 131 18122917434375389630
-11265709 11 18410294700687683003
-11488393 25 18117563052864836361
-12107183 9 18341628005833490803
-12516196 113 18410007758355157262
-12553582 1 18266481886820538595
-12730499 353 17688316003269061131
-12788726 201 18117833309440347635
-13004483 165 18340473500521413430
-13140716 1 18411141307397488736
-13690498 29 17985562061210063758
-13757389 114 17762358924290396060
-13782708 43 17823136895149650547
-138480 1 14879471072331345187
-13955234 65 17977672231634530747
-140371 6 18410579487036959394
-14068700 686 18270957935182336070
-14508225 48 18411411778784122655
-14844126 61 18046633304327783594
-14866123 147 17978791212301774947
-15042514 8 18267028245525545137
-15230672 131 17109879493090940924
-15927050 60 17114101630541125316
-16087824 20 18122626051473798109
-17539 30 18196364827905190415
-1813 80 18202012035431848783
-19304671 126 17541045075478154087
-1979834 28 18126552656018406706
-20101258 96 18338249162675410458
-20642791 13 18341044099726874566
-21049683 271 18043540618636901230
-21120745 212 18339658741288805644
-21133410 32 15939260068623113882
-21304303 172 18341049610264679007
-21478907 32 18411138004778705915
-21796203 349 17976011887282871730
-23536364 44 18191568780155651135
-23559900 14 18265041608841195427
-255183 313 17839195017253040073
-3091708 16 9065153958606121153
-3103668 31 18118398450570817117
-3178227 256 17760099805293385864
-3298306 158 17759245484784736990
-3421961 26 18339359798252918459
-38695281 34 17546161261003778648
-4015057 19 18265603476647812231
-5385378 56 17978236281236327033
-57527452 28 16127219270866892453
-5969126 39 18269825450700024558
-59755656 520 17616813237058318270
-6004065 56 18266728259356866071
-613672 6 18410845568824799719
-6442390 28 17402616247153544248
-6443956 14 18335979873728651650
-6669772 16 17693108765685163820
-6673363 416 18340225037991954662
-6700243 42 17699040351960516910
-7399639 24 18200855328631823338
-77188 2 18410856589709861469
-7808743 9 17976543815578101906
-9658208 31 17693942891225527982
-9777508 108 17980193085416143834
-9981440 41 17183629788845816416
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-508.39
-9.66
-7.29
-0.91
-0
-11.28
-0
--16.61
-0
--0.01
--0.01
-0
--0.33
--0.09
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1131.757
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL80619.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL80619.sdf
deleted file mode 100644
index d77279713e73de1a26a6cc1a74ef1ebe234235f9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL80619.sdf
+++ /dev/null
@@ -1,213 +0,0 @@
-607775
-  -OEChem-10062122043D
-
- 25 27  0     0  0  0  0  0  0999 V2000
-   -3.8382   -0.7254    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0347    1.7851   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9371   -0.4911    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2309   -0.0518   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1455   -0.4428   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2677    1.3432   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9079    0.7248    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4518   -0.7585   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4645    2.0689   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8140   -1.6772   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6566   -0.0466    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6605    1.3462    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2965    0.7006    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2015   -1.6256   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7670   -2.1497    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3108    2.7573   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3887   -1.8400   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4682    3.1538   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2847   -2.6231   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6044    1.8863    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9091    1.5926    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7818   -2.5435   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7960   -2.5242    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2897   -2.5297    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2906   -2.5298   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 11  1  0  0  0  0
-  1 15  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3 13  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 13  1  0  0  0  0
-  8 11  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 12  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 20  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
- 15 23  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-607775
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.36
-10 -0.15
-11 0.08
-12 -0.15
-13 0.16
-14 0.16
-15 0.28
-16 0.27
-17 0.15
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-22 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 5 7 10 13 14 rings
-6 4 6 8 9 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0009461F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-42.8874
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18339074896087536216
-10616163 171 18412547578538270071
-10618630 7 18409730677129139519
-10967382 1 18194401323333720358
-11132069 177 18338230462498547264
-11543360 7 15647060416338556163
-11769659 78 18408601439832247786
-11806522 49 18336545014099381334
-12032990 46 18411704287457924398
-13140716 1 18268424629677478488
-13296908 3 18340487772713049166
-14144814 61 18411981325812416226
-14252887 29 17988938793855417894
-14325111 11 18410575046293489184
-14576447 43 18054782042973841919
-14790565 3 16027911745713237989
-14965852 173 18340205194003550993
-15196674 1 18410573968319722086
-15442244 35 18122344584252812282
-15536298 74 18342738499138221312
-16945 1 18410574028175243460
-19107657 46 18411699859320443991
-19422 9 18410297990711317740
-19591789 44 16533716754911981941
-200 152 18131059451217411445
-20281475 54 18410859845289777520
-20645477 70 18338792420652458255
-20871998 184 18130505254017066303
-20871998 22 18271536311739860871
-21267235 1 18410865351464640502
-21501502 16 18409453548585680672
-21501925 9 18410284822452332146
-221490 88 18335989777838775386
-2334 1 18410855425773704684
-23402539 116 18335129903990362006
-23463225 33 18337673018782740196
-23559900 14 18196646294867141586
-2748010 2 18339638932509090252
-2871803 45 18335133202694199743
-3312278 4 18339924822590848833
-335352 9 18050285864653780797
-5104073 3 18412543180765442744
-57096353 35 18335708273055510108
-7364860 26 18268992153829683136
-83771 10 18410857693959613643
-8809292 202 18260833730201268275
-9709674 26 18410017615252061738
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-292.86
-6.58
-2.2
-0.6
-0.29
-0.08
-0
-2.95
-0
-0.88
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-659.086
-
-> <PUBCHEM_SHAPE_VOLUME>
-156
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL80793.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL80793.sdf
deleted file mode 100644
index af0ba7dcf0272f55e292ea81bd6089f55c6f4c9d..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL80793.sdf
+++ /dev/null
@@ -1,266 +0,0 @@
-44317844
-  -OEChem-10062122043D
-
- 36 39  0     0  0  0  0  0  0999 V2000
-    1.3309   -4.6225   -0.0115 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    1.2789    1.2189    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3707   -0.2657    0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6225    2.7761   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0832   -0.1425    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3435   -0.7412   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3154    0.3090   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1056   -0.8810    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6196    1.5174    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4211   -2.1499   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0027   -2.2747    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5976   -1.0043    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2409   -2.9018   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7185    0.3461   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2699    2.7446    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7987   -0.0967    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3009    1.6065   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3622    0.3450    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3480    0.3025   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4749    1.1859    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4606    1.1435   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0241    1.5850   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5383    1.9065    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3914   -2.6397   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3962    0.7479    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8902   -2.9030    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6602   -1.6438    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6545   -1.6710   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3220   -0.5542   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7519    3.6947    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3820    1.7082   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9422    0.0427    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9170   -0.0330   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9134    1.5303    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8880    1.4549   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8903    2.2399   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  5  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 23  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 15  2  0  0  0  0
-  4 17  1  0  0  0  0
-  5  6  2  0  0  0  0
-  5  8  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 14  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 24  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 26  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 27  1  0  0  0  0
- 12 28  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 31  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 32  1  0  0  0  0
- 19 21  2  0  0  0  0
- 19 33  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 34  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 35  1  0  0  0  0
- 22 36  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317844
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-14
-12
-11
-15
-8
-6
-7
-4
-5
-2
-10
-3
-9
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.15
-11 -0.15
-12 0.51
-13 0.18
-14 -0.15
-15 0.16
-16 -0.14
-17 0.16
-18 -0.15
-19 -0.15
-2 0.03
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.27
-24 0.15
-25 0.4
-26 0.15
-29 0.15
-3 -0.87
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-4 -0.62
-5 -0.15
-8 0.1
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 cation
-1 2 donor
-1 3 cation
-1 3 donor
-1 4 acceptor
-5 2 5 6 7 9 rings
-6 16 18 19 20 21 22 rings
-6 4 7 9 14 15 17 rings
-6 5 6 8 10 11 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-22
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-02A43C9400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.4707
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.857
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17690568485529528246
-10595046 47 18342732997838925383
-10693767 8 17987800683926850454
-11089746 13 17704067412936703016
-11796584 16 13038913209207563685
-12107183 9 17478617811270657257
-12236239 1 17847059961317800333
-12293681 160 17846223297224975944
-12390115 104 18195261115799281774
-12730499 353 18335990800310088603
-12769317 202 18413100662983201201
-12788726 201 17059505019781037721
-13103583 49 12180115446250561199
-13583140 156 16009571594902620093
-13631057 29 18127684041068627415
-13878862 14 18192128431653576597
-13955234 65 18264210218646430603
-14790565 3 18337676441835330060
-14848178 96 18341609360425624337
-15081414 286 18336272262133112644
-15188451 53 14707496949233152089
-15475509 35 16371282208700914210
-15664445 248 17842009788200318030
-1601671 61 18261111893890003996
-18335252 98 18408886257665327043
-19784866 34 18412544340248447155
-20157964 124 18410571744022573973
-20511986 3 17774427309808817225
-20612939 158 18341611460859531383
-20645477 70 18337105640908499439
-20739085 24 18259991457165685668
-21033648 144 18260820523382269343
-21033648 29 18268705194037278776
-21307412 95 17986140524996262918
-22122407 14 18052551980638611961
-23402655 69 18201718478700915613
-23559900 14 18337952268861663243
-23845131 108 18333731347002416891
-23929065 36 17409623873034065866
-335352 9 18411138048545926870
-38695281 34 18413669123453821630
-474 4 18411981360320029619
-5104073 3 18260264182940587114
-5385378 56 18410859815251523483
-57724786 102 18198349459895399905
-59755656 215 18336831892440304324
-633830 44 18271807947046665046
-77188 2 17762055437401207502
-8272917 22 18340770347059209790
-9841814 1 17971751069134510106
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-439.68
-13.2
-3.83
-0.88
-14.62
-3.98
--0.01
--11.62
--0.11
--5.09
--0.01
-1.35
--0.17
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-974.993
-
-> <PUBCHEM_SHAPE_VOLUME>
-236.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL80843.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL80843.sdf
deleted file mode 100644
index 1196e1b2d99742ca2e7f8589e4d99e22511d7729..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL80843.sdf
+++ /dev/null
@@ -1,273 +0,0 @@
-10448840
-  -OEChem-10062122043D
-
- 34 37  0     0  0  0  0  0  0999 V2000
-   -1.4263    4.6001    0.2550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.5953    1.8747   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3588   -1.2373    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2685    0.2469    0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6929   -2.7948   -0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8058   -1.8256    0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1670    0.1232    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4270    0.7211    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3943   -0.3290   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6965   -1.5363   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0179    0.8619    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5080    2.1286    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0887    2.2545    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7950   -0.3666   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3318    2.8806    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3426   -2.7629   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3732   -1.6264   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4720    0.7756   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6285   -0.1266   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6910   -0.0123   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6298   -1.0710    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7536   -0.8835   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7399   -1.8950    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6178   -1.9243    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4780    2.6176    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7927    2.8797    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3997    0.5329   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8231   -3.7121   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2372   -0.7503    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4522   -1.7284   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7130    0.7176   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8389   -1.1795    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6182   -0.8458   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8065   -2.6519    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 24  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 22  2  0  0  0  0
-  6 23  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 25  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 26  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 27  1  0  0  0  0
- 16 28  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 31  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 32  1  0  0  0  0
- 22 33  1  0  0  0  0
- 23 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10448840
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-3
-4
-1
-5
-6
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.54
-19 0.09
-2 -0.57
-20 -0.15
-21 -0.15
-22 0.16
-23 0.16
-24 0.27
-25 0.15
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 7 8 9 10 rings
-6 5 9 10 14 16 17 rings
-6 6 19 20 21 22 23 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-009F6FC800000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-65.752
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18126261084106515162
-10369192 42 17198795765714745352
-10411042 1 18339642343166680315
-10595046 47 18335425647803004244
-10616163 171 18339643335177934406
-10622 236 18042388150458706026
-10693767 8 18055053618483945903
-11045515 52 18186237351051528493
-11056379 131 18268436741480225084
-11265709 11 18410859888577190561
-12107183 9 17542219061316114890
-12166972 35 17967535713625816479
-12236239 1 18041000618201980358
-12403259 226 18342452655863922408
-12553582 1 18339350963705592107
-12760667 363 18413668015599867207
-12788726 201 18334854970264629059
-12969540 37 17688585378879352223
-13004483 165 18341325677851196837
-13140716 1 18343019995353002633
-13167823 11 18261958440876585546
-13631057 29 18411702084888651424
-138480 1 15456777379547981633
-13862211 1 18341610451864236615
-13955234 65 17621041297612257233
-14347332 77 18335698312957901814
-14508225 48 18410566301883045509
-14576447 43 18260831501709099918
-14790565 3 17404307296106018937
-14866123 147 18341336579127229249
-15042514 8 18411983525242243441
-15250474 111 18189329070670005778
-15352361 1 18411418440231062062
-16087824 20 18266741291300387945
-17492 89 18411138000890362318
-17857418 61 18408602561167209522
-20374829 77 18412544327369034383
-20403669 9 18343025501268772566
-21033648 29 16772934910386977242
-21267235 1 18409737278694677811
-21279426 13 18335689573369289837
-21478907 32 18410292514802355041
-21703447 108 18340195393236861224
-22950370 63 18338521949196973115
-2297311 6 18343028778497241134
-23366157 5 17831296473690926069
-23402539 116 18342736304404814485
-23522609 53 18121815860762741861
-23557571 272 18059864908850216540
-23559900 14 18339633537898648457
-23622692 118 18409730656018488364
-25147074 1 18336565857760856900
-3004659 81 18187361060355763966
-335352 9 18411417315941082885
-3421961 26 18197776815620698769
-351380 3 18410011048378928518
-397830 11 18129079184190978418
-4214541 1 18337673001829925620
-4409770 3 18263638460411358717
-463206 1 18264207087520449371
-465052 167 18271250528905918038
-5104073 3 18202004347466314849
-559249 180 18262513672109261162
-59755656 215 18340205176871473271
-7164475 11 18408041805963331460
-7237137 82 18259987050212820188
-77188 2 18340205318801020625
-7970288 3 18339639052774345647
-9709674 26 18199472060887726590
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-449.41
-12.46
-3.96
-0.8
-11.22
-3.75
-0.01
--11.22
--1.15
--4.17
-0.33
-0.76
--0.08
--1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1005.902
-
-> <PUBCHEM_SHAPE_VOLUME>
-238.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8091.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8091.sdf
deleted file mode 100644
index 9121616c3a1fcda1d7861bc83ab00645f18256c3..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8091.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-10476762
-  -OEChem-10062122043D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-   -6.8649   -2.6905    0.3619 F   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4978   -3.2118   -0.4923 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2526    3.8648   -1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8011    3.0445    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9056    3.9587    0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0259    4.2858    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5045   -1.4851   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2541   -1.6326    0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7502   -0.3129   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6013   -0.3852    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6492    2.0983   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7023    2.0262    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3754    0.9288   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3276    0.7844    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8655   -1.7916   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5854   -2.0340    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3304    3.3803   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4875    3.2297    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5984   -1.1617    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3725   -1.3779   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4895   -2.7263   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1257   -3.0895    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9483   -1.4651    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6929   -1.7753   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8392   -3.0296   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4462   -3.4869    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5687   -2.3991    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2298   -2.8300   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8855    5.1241   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6780    4.1595    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4216    1.0060   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3693    0.7235    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9598   -2.2471   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6460   -2.3792    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1369   -0.4474    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9749   -0.5683   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9326   -3.2241   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5261   -3.6092    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5154   -0.9782    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3019   -1.2673   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3227   -3.7566   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8646   -4.3077    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7392    5.3750   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4281    5.9047   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9587    5.0533   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3569    5.0033   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6831    3.8595    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7018    4.4411    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 27  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 17  1  0  0  0  0
-  3 29  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6 18  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 16  1  0  0  0  0
-  8 34  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 14  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 17  1  0  0  0  0
- 12 14  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 31  1  0  0  0  0
- 14 32  1  0  0  0  0
- 15 19  2  0  0  0  0
- 15 21  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 22  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 24  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 39  1  0  0  0  0
- 24 28  2  0  0  0  0
- 24 40  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 42  1  0  0  0  0
- 29 43  1  0  0  0  0
- 29 44  1  0  0  0  0
- 29 45  1  0  0  0  0
- 30 46  1  0  0  0  0
- 30 47  1  0  0  0  0
- 30 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10476762
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-17
-12
-9
-3
-7
-6
-2
-11
-23
-8
-13
-15
-10
-19
-5
-20
-4
-14
-16
-18
-24
-21
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.19
-10 0.1
-11 0.09
-12 0.09
-13 -0.15
-14 -0.15
-15 0.1
-16 0.1
-17 0.63
-18 0.63
-19 -0.15
-2 -0.19
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.19
-28 0.19
-29 0.28
-3 -0.43
-30 0.28
-31 0.15
-32 0.15
-33 0.4
-34 0.4
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.43
-40 0.15
-41 0.15
-42 0.15
-5 -0.57
-6 -0.57
-7 -0.6
-8 -0.6
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 5 acceptor
-1 6 acceptor
-1 7 cation
-1 7 donor
-1 8 cation
-1 8 donor
-6 15 19 21 23 25 27 rings
-6 16 20 22 24 26 28 rings
-6 9 10 11 12 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-30
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-009FDCDA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.7509
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.677
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18412263969790488169
-10074138 170 17617061764982381130
-102385 1 18410288090891783128
-10411042 1 18411983550484890219
-1100329 8 18195529199126583601
-11991303 11 17683812007992672127
-12058002 1 17386583486251262888
-12107183 9 18271821077568875555
-12553582 1 18411691076165857055
-12788726 201 18189897517569935258
-12988421 55 16624288849636303280
-13052359 8 17905041452545781911
-14251757 5 18191861224325529799
-14790565 3 17689154938814705481
-15042514 8 18123473769604226314
-15064981 194 18051991221044320324
-15081414 286 18191866941111740269
-15324884 4 17843090672992027122
-15775530 1 18338218402062217976
-15927050 60 17837774795927820190
-17492 89 18122065308785855542
-17980427 26 16698062806599484009
-1813 80 18343033185086915727
-19427546 20 18191590744502403358
-20028762 73 17478886542325039366
-20101258 96 18339365158498438138
-20587220 46 15829094573611773647
-20739085 24 17975967979847658161
-21049683 271 18263092157144047710
-22311459 1 18195246612227408161
-255183 451 18342177821202245607
-3103668 31 18190741934769300133
-3421961 26 18339642355709152243
-4144715 1 18188773993913786619
-4409770 3 18047471128420526341
-474 4 17761489601608720475
-5171179 24 18413103953038874616
-5385378 56 18124317365985101859
-6058803 2 17841441633674746623
-6691757 9 17475777772499196346
-6700243 42 17700722591845110542
-70251023 43 18408888442427048827
-9981440 41 17040074239298308832
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-569.4
-11.67
-7.83
-1.07
-3.18
-9.62
-0.19
--18.74
-0.27
--2.2
-0.8
-0.26
-0.42
-1.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1235.962
-
-> <PUBCHEM_SHAPE_VOLUME>
-310.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL80941.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL80941.sdf
deleted file mode 100644
index 9f3e4b722f73794cd6e42a72400f1dd070706739..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL80941.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-12309509
-  -OEChem-10062122043D
-
- 35 37  0     1  0  0  0  0  0999 V2000
-    0.4555    0.7574   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0201   -1.3177    1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3331   -2.1456   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8219    2.5772   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1186   -0.8226   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8052    0.9621    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0525   -1.6118    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.3707   -0.3854   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.4877   -1.9915    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3595   -0.7697   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8045    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8267   -0.0267   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7533   -0.9123   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6320    1.6360   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8186   -0.5930   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1695    0.8690    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5780    0.2093   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0174    1.4828   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1570   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5077    1.1991    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6034   -2.4703    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2554   -0.6032   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5003   -2.5078   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8875   -2.6664    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1901    2.6281   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5487   -1.2932   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9591   -1.2954    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4139    1.3158    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6594    0.0984   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7624    1.8969    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2999   -2.0465   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2666    3.3749   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6959   -1.4158   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8530    1.5931    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 33  1  0  0  0  0
-  5 19  1  0  0  0  0
-  5 34  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 35  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 22  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 23  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 24  1  0  0  0  0
-  9 25  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 15 19  1  0  0  0  0
- 15 27  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 29  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 30  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 31  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-12309509
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-10
-7
-4
-9
-3
-11
-12
-5
-8
-6
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-31
-1 -0.36
-10 -0.14
-11 0.08
-12 -0.14
-13 0.08
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 0.08
-19 0.08
-2 -0.68
-20 -0.15
-21 0.08
-26 0.15
-27 0.15
-28 0.4
-29 0.15
-3 -0.53
-30 0.15
-31 0.15
-32 0.45
-33 0.45
-34 0.45
-35 0.45
-4 -0.53
-5 -0.53
-6 -0.53
-7 0.28
-8 0.42
-9 0.14
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 3 donor
-1 4 donor
-1 5 donor
-1 6 donor
-6 1 7 8 9 10 11 rings
-6 10 11 13 14 17 18 rings
-6 12 15 16 19 20 21 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-90
-
-> <PUBCHEM_CONFORMER_ID>
-00BBD40500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.9346
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.784
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17832989348078386826
-10595046 47 18272650173132726693
-10912923 1 18131070433053154673
-11471102 20 18335420158296820614
-12107183 9 17623298173428154049
-12236239 1 18272089375348226165
-12403259 415 17676203546268029317
-12616971 3 18341895152128855567
-13140716 1 18260550048012326746
-13167823 11 18272931609349373151
-13631057 29 18195521730727134063
-13760787 5 18411416198563764037
-14528608 73 18342739649772991876
-14739800 52 17631717375208541968
-15196674 1 18410857680763572791
-15342168 16 18115315603953651644
-15375358 24 16805318890594397173
-15848702 151 18199189494746775086
-17834072 33 18343863316502289463
-18186145 218 18114180826280569534
-19784866 240 16414932820787766582
-200 152 18272085002918577055
-204376 136 17968098658957293691
-20612939 158 18409448076955335076
-20645477 70 18410009914623425270
-21033648 144 18261387879645056230
-21033648 29 17095516288463219397
-21267235 1 18341903939262950951
-21709351 56 18339357444515498740
-22079108 93 18114188553301158379
-23402539 116 17846492621823497613
-23402655 69 18342738554735380646
-23557571 272 15195294075102751016
-23558518 356 17391358781414608778
-23559900 14 18335986441461381242
-29717793 49 17988358183238770133
-335352 9 18409169927158959534
-34797466 226 15841269358418217032
-4340502 62 17967825929436000307
-474 4 18334859462826910644
-5104073 3 18335421291698845043
-542803 24 18412262835338860229
-602551 16 15697420226518036815
-633830 44 18335139769535489567
-67856867 119 18201429307607216128
-69090 78 18410572902983554230
-7495541 125 16845281765792324683
-8272917 22 18341618083809884870
-9981440 41 17405693157234727560
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-396.95
-11.38
-2
-1.01
-5.2
-0.08
--0.13
-3.26
-1.59
--2.45
--0.12
-0.98
--0.17
--1.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-876.549
-
-> <PUBCHEM_SHAPE_VOLUME>
-211.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8095.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8095.sdf
deleted file mode 100644
index db33a6089931ab9eecdc050259d760b5abbf80e7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8095.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-10043994
-  -OEChem-10062122043D
-
- 44 47  0     0  0  0  0  0  0999 V2000
-    0.5763    4.5901    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7599    3.4482   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6054   -0.8316   -0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1016   -0.7899    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5654   -1.4917   -0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6951    4.4110    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4950    2.5027    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7983    2.1596   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1190    0.2148    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2048   -0.1336   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4887    1.5516    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1856    0.8476   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4256    3.9594    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5771    3.3931   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4920   -0.8009    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7699   -2.1862   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3085   -1.6257    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0668    0.0140   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0755   -3.3045   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6704   -1.7629    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6890   -1.6355    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4474    0.0040   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2586   -0.8209   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2719   -3.9936   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8666   -2.4522    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1673   -3.5676    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3753   -1.6994    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4920    1.8490    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2054    0.6126   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7293   -1.6632    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8119   -2.0675   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9537    5.3914    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8766   -2.2645    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4586    0.6492   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3867   -3.6467   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4533   -0.9122    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2599   -2.2995    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8849    0.6368   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5061   -4.8621   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5617   -2.1240    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0982   -4.1050    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1149   -2.7504    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3032   -1.4150    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4237   -1.5802    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3 23  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 30  1  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 11  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 28  1  0  0  0  0
- 12 29  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 18  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 34  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 25  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 38  1  0  0  0  0
- 24 26  2  0  0  0  0
- 24 39  1  0  0  0  0
- 25 26  1  0  0  0  0
- 25 40  1  0  0  0  0
- 26 41  1  0  0  0  0
- 27 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10043994
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-26
-32
-36
-24
-20
-23
-17
-2
-14
-9
-22
-18
-4
-10
-13
-25
-19
-3
-21
-5
-6
-30
-15
-7
-35
-8
-31
-29
-33
-34
-16
-37
-38
-11
-12
-27
-28
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.57
-10 0.1
-11 -0.15
-12 -0.15
-13 0.54
-14 0.54
-15 0.1
-16 0.1
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.08
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.28
-28 0.15
-29 0.15
-3 -0.36
-30 0.4
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.6
-40 0.15
-41 0.15
-5 -0.6
-6 -0.49
-7 0.09
-8 0.09
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-5 6 7 8 13 14 rings
-6 15 17 18 21 22 23 rings
-6 16 19 20 24 25 26 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-0099425A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-119.0132
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.995
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18338797939384843895
-10622 236 17896584129871422978
-1100329 8 18410293597630213153
-11056379 131 18339086995195032046
-11135609 149 17909525583566545863
-12107183 9 18270416000640713451
-12166972 35 17749110045425413150
-12553582 1 18338790238392697491
-12788726 201 18262815032937786454
-13140716 1 18413388735077307297
-13590594 115 18337680831639559811
-13631057 29 18335419071844512354
-138480 1 15745005573787066095
-13911987 19 17975400331532682181
-13955234 65 17547578536135102515
-14251757 5 18335693911054247709
-14347332 77 18410014317276549126
-14674994 50 17489007341465120343
-14844126 61 18337108977665214883
-15042514 8 18410859815525660811
-15064981 194 18267038180271139500
-15876981 60 18334863809618573716
-15968369 26 17251734054286559910
-16087824 20 18337953378028549893
-16992752 21 18338527430002680102
-17492 89 18410014291633378350
-1813 80 18198919178179534479
-19427546 20 18335422335708135396
-20101258 96 18411419535547806625
-20505436 4 17607814898305090136
-21049683 271 17900551373517612151
-2132832 1 18114466746996773068
-21478907 32 18338236067567972965
-21796203 349 17903956505163397475
-22950370 63 18338804536301798647
-23559900 14 18050844726600981931
-255183 451 18054510485187699463
-283562 15 18261110764192578378
-3421961 26 18051413165136861915
-4409770 3 18335980862277751925
-463206 1 18190463963822043810
-469060 322 18341347638114226378
-5171179 24 18269550701394075865
-5309563 4 18339076115763647063
-5969126 39 18411134762215781342
-6058803 2 18042691607573025602
-6700243 42 17914649157427951556
-70251023 43 18264207100737089235
-7164475 11 18409173199386364910
-77188 2 18266740375527504349
-7970288 3 18339359794095939190
-79837 15 17907299853813859203
-9981440 41 17760651360904643665
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-523.1
-12.91
-6.29
-0.91
-19.19
-6.63
-0
--16.72
-0.2
--9.09
-0.04
-0
--0.36
--0.2
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1162.311
-
-> <PUBCHEM_SHAPE_VOLUME>
-279.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81169.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81169.sdf
deleted file mode 100644
index 85099432df17936995d8cc91067446327c8358cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81169.sdf
+++ /dev/null
@@ -1,201 +0,0 @@
-162883
-  -OEChem-10062122043D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-   -4.3811    1.6186   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
-    0.6111   -1.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7472    0.2131   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4438    0.2369    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9675    0.4733    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6345   -1.1455    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5962   -0.7714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5790    1.0743   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9042   -1.7344    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7681    1.6262    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9790   -0.9007   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8551    0.5000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0130   -0.8838    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1414    1.4219    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7781   -2.7254   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4541    2.1540   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0278   -2.8122    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3462    2.6248    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4894   -1.8549   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0065   -1.3270    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8195    2.2702    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-162883
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.11
-10 -0.15
-11 0.16
-12 0.11
-13 -0.15
-14 0.16
-15 0.27
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 hydrophobe
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 5 7 10 11 14 rings
-6 4 6 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00027C4300000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.2669
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18411697729016736505
-10967382 1 18338797784491155973
-11132069 177 18411414016409362120
-11471102 20 18339357466122288141
-11543360 7 15697704995814037265
-12491281 212 18410020939492964921
-13140716 1 18409162216574389736
-13380535 76 18411981330334457647
-13571099 22 18131073692986144854
-13922767 16 18341045242203915256
-14144814 61 18410011056841691010
-14325111 11 18410855494530273568
-14897335 6 18411979144238087605
-14911166 2 18340494348423978694
-15196674 1 18410855468733946628
-15219456 202 18411704291842529975
-15442244 35 18266739086952685666
-15536298 74 18343021103654355574
-15775835 57 18335706030882289845
-16945 1 18338516330989353254
-18186145 218 18412829057740960485
-193761 8 17257933689307240966
-19591789 44 15533074707332892478
-200 152 17917985092659671263
-20510252 161 18270686488399490595
-20645477 70 18200312113272216959
-21267235 1 18410302440171193103
-21501502 16 18410007775344381870
-21524375 3 18411698743187830253
-2334 1 18338517572229542593
-23402539 116 18201710747770546732
-23402655 69 18271233912526567997
-23463225 33 18407757041035864466
-23559900 14 18273213093633261080
-25 1 18337669715915959821
-2748010 2 18338801220470293646
-335352 9 18266458711276586998
-5104073 3 18409728473615699770
-528886 8 18411695482737927546
-53812653 166 18411979143879482552
-6430166 295 18409163281810973593
-69090 78 18411976949662741263
-7364860 26 18268993081389618782
-7832392 63 18411416219722342604
-9709674 26 18412549837691106799
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-284.09
-6.75
-1.95
-0.62
-1.86
-0.09
-0
--2.73
-0
-0.41
-0
-0.07
--0.02
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-628.051
-
-> <PUBCHEM_SHAPE_VOLUME>
-157.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81170.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81170.sdf
deleted file mode 100644
index ca78fdf564ca7a97626b7bddc1f510a8185e65ec..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81170.sdf
+++ /dev/null
@@ -1,196 +0,0 @@
-13441298
-  -OEChem-10062122043D
-
- 21 23  0     0  0  0  0  0  0999 V2000
-    3.9231    1.4437    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5233   -1.7232   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7212    0.1147    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4667    0.2758   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9514    0.4660   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7026   -1.0996   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5391   -0.7986    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5740    1.1497   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9909   -1.6468   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7895    1.5921   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9169   -0.9732    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8683    0.6174    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0712   -0.7605    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1554    1.3427   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6575   -2.7249   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4324    2.2268   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1497   -2.7200   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4007    2.6039   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3957   -1.9437    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0846   -1.1534    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8609    2.1682   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 12  1  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 11  2  0  0  0  0
-  3 14  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 17  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 21  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-13441298
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-19
-1 -0.19
-10 -0.15
-11 0.16
-12 0.19
-13 -0.15
-14 0.16
-15 0.27
-16 0.15
-17 0.15
-18 0.15
-19 0.15
-2 0.03
-20 0.15
-21 0.15
-3 -0.62
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-6
-1 2 cation
-1 2 donor
-1 3 acceptor
-5 2 4 5 6 7 rings
-6 3 5 7 10 11 14 rings
-6 4 6 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-14
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00CD191200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-28.3482
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-30.632
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10608611 8 18410008801841786485
-10967382 1 18410575080389210631
-10980938 120 18410575067799792378
-11132069 177 18411693283714782409
-11471102 20 18411132519925984597
-12346645 44 18410011065563572248
-12491281 212 18340217288446918473
-12932764 1 17459187387154013227
-13380535 21 18411428297117540442
-13380535 76 18410009957383122458
-14144814 61 18409730642574235377
-14325111 11 18410855442980084033
-14897335 6 18411415124658416044
-15196674 1 18410856555365940773
-15219456 202 18410857641997960919
-15442244 35 18123187901018123850
-15536298 74 18342739594307486998
-15775835 57 18413674616542419481
-16945 1 18338517563645006182
-17844478 74 18260277338889332377
-18186145 218 18270404879925573396
-193761 8 17257934221972882439
-19591789 44 15595564016299744867
-200 152 18130494285018641421
-20510252 161 18343305868370559913
-20645477 70 18342173315422427119
-21267235 1 18411145705444337387
-21501502 16 18411133610874181315
-2334 1 18410573967976856705
-23402539 116 18341038709474008895
-23402655 69 18270389508912919541
-23463225 33 18335699395326518666
-23559900 14 18198902518470884854
-2748010 2 18410294661969219215
-5104073 3 18410293596854240875
-528886 8 18411132537084780746
-53812653 166 18343297102352877648
-57096353 35 18340203093653683039
-69090 78 18342733018586073351
-7364860 26 18269836428578274094
-9709674 26 18411705395602178574
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-270.88
-5.95
-1.81
-0.6
-0.13
-0.05
-0
--1.38
-0
-0.22
-0
--0.01
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-617.531
-
-> <PUBCHEM_SHAPE_VOLUME>
-142.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81214.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81214.sdf
deleted file mode 100644
index 4b417ccbd105b50880b7d3045b09c180a46bb170..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81214.sdf
+++ /dev/null
@@ -1,201 +0,0 @@
-21362669
-  -OEChem-10062122043D
-
- 22 24  0     0  0  0  0  0  0999 V2000
-   -1.0868   -1.7506   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0248    0.4796   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8008    1.4647    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1496    0.1061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2328    0.4753    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2084   -1.2882    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9767   -0.7043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3591    0.8322   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4166   -1.9947    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9206    1.6989    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3656   -0.7020    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5752    0.1395   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6011   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3071    1.6256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8037    0.8710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3475   -2.7271   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3385    1.9194   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4375   -3.0795    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4061    2.6530    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9641   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5492   -1.7877    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9018    2.5343   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1 16  1  0  0  0  0
-  2 11  2  0  0  0  0
-  2 14  1  0  0  0  0
-  3 15  3  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  2  0  0  0  0
-  4  8  1  0  0  0  0
-  5  7  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  9  1  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 17  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 18  1  0  0  0  0
- 10 14  2  0  0  0  0
- 10 19  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 22  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362669
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 0.03
-10 -0.15
-11 0.16
-12 0.07
-13 -0.15
-14 0.16
-15 0.48
-16 0.27
-17 0.15
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-3 -0.56
-6 -0.15
-7 -0.15
-8 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 cation
-1 1 donor
-1 2 acceptor
-1 3 acceptor
-5 1 4 5 6 7 rings
-6 2 5 7 10 11 14 rings
-6 4 6 8 9 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-15
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F7ED00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-29.6397
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17041481086544929926
-10608611 8 18337670802368872205
-10967382 1 18410573976587948773
-10980938 120 18410575046240605346
-11132069 177 18333450945355436693
-11471102 20 18411695456973424471
-11543360 7 15697990881653517676
-12346645 44 18409728465210419538
-12390115 104 18199488630465677897
-12932764 1 17418080023246293259
-13140716 1 17977394059397610043
-13214271 11 18334858359225894511
-13380535 76 18409167727144361978
-14144814 61 18409449150560047841
-14325111 11 18410856525348707425
-14897335 6 18410853257057943286
-15196674 1 18410575063251571943
-15219456 202 18410578348906977551
-15442244 35 18050848814739259018
-15536298 74 18341895152118449078
-15775835 57 18341897385089849832
-16945 1 18410574032533462311
-18186145 218 18270123383442338805
-20510252 161 18343024376213980049
-20645477 70 18271806757298727263
-21267235 1 18339088089921081939
-21501502 16 18339355271388822467
-21524375 3 18409447011993459914
-2334 1 18410855413026030787
-23366157 5 18041565715876900650
-23402539 116 18340196496420398870
-23402655 69 18271516508231130589
-23463225 33 18263642879161968658
-23559900 14 18127407857106392710
-2748010 2 18337677390922434015
-474 4 17386574703533428596
-4990 188 17988935448608267796
-5104073 3 18337112276358120371
-53812653 166 18342735239036660224
-57096353 35 18341325665076928791
-7364860 26 18269837519558002598
-9709674 26 18411425011531323854
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-293.75
-7.17
-1.97
-0.6
-2.31
-0.24
-0
--3.33
-0
-0.24
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-666.27
-
-> <PUBCHEM_SHAPE_VOLUME>
-153.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81229.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81229.sdf
deleted file mode 100644
index cc94eb3b447b8a3e763994d9da01719b2892d9fe..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81229.sdf
+++ /dev/null
@@ -1,234 +0,0 @@
-21362727
-  -OEChem-10062122043D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-    1.7376   -2.6186   -0.3442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    2.7109    2.7321   -0.2323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-    3.4155   -0.1516   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2620   -1.5524   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7438   -0.3705    0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6747    0.5992   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1810   -0.7035   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0994    0.5108    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4331   -0.8430    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1846   -0.9902   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2423    1.6709   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0730    0.0882   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6110    1.4000   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1350    1.4524    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7486   -1.2812    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4245    0.9431    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1362   -0.3074    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5910   -0.5782    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2019   -2.5605   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1194    2.6941   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9476    2.5197    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0319   -2.3255    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2729    1.6157    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0575    0.6022    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7271   -1.1433    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6899   -1.4829   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0175    0.2457   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1757   -0.7033    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 10  1  0  0  0  0
-  2 13  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 17  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 15  2  0  0  0  0
-  5 16  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 11  2  0  0  0  0
-  7 10  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 14 16  2  0  0  0  0
- 14 21  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
- 18 27  1  0  0  0  0
- 18 28  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362727
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-20
-1 -0.18
-10 0.18
-11 -0.15
-12 0.08
-13 0.18
-14 -0.15
-15 0.16
-16 0.16
-17 0.28
-19 0.27
-2 -0.18
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-3 -0.36
-4 0.03
-5 -0.62
-7 -0.15
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 6 7 8 9 rings
-6 5 8 9 14 15 16 rings
-6 6 7 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F82700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-45.5083
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10062212 137 18411693313843012775
-10608611 8 18409731772678492669
-10906281 52 18263101975729228432
-10967382 1 18411422799796648567
-11132069 177 18412827953955308423
-11401426 45 18342735208750206431
-11471102 20 18410855477424251157
-11578080 2 16663162894526452886
-12236239 1 17894914014842125862
-12251169 10 18410291406373426658
-12403260 363 18411978091934332733
-12507557 5 18410009927328946465
-13140716 1 18338797930783944264
-13214271 11 18342452625703705559
-13380535 76 18410577288182223063
-13675066 3 18131630097330207768
-13862211 1 18410006624667952750
-14178342 30 18197498424694289792
-14790565 3 18337961181451422372
-15196674 1 18338236067283253269
-15375462 189 17895185572275094424
-15442244 35 18409730685577045492
-15536298 74 18341897440988040060
-1601671 61 18411139095990465020
-16945 1 18411428279937658404
-17802600 8 18409727370141699013
-17804303 29 18410294722367994412
-17862501 102 18410569600026869266
-1813 80 17313391063549103638
-18186145 218 17603860147915884349
-18522853 276 18342458131878139689
-19050596 39 18411423929599894169
-200 152 18131344224723724095
-20645477 70 18408603694843169551
-21033648 29 17417512636771004112
-21267235 1 18410302418822872723
-21421861 104 17679298559936804794
-21501502 16 18266741457584787477
-21709351 56 18410566297270852653
-22182313 1 18196649588827216990
-2255824 54 18260554475917691948
-2334 1 18194967576317686356
-23402539 116 18342729719855920375
-23463225 33 18408040736305140260
-23558518 356 17901385911602502434
-23559900 14 18270400486469539150
-2748010 2 18194128631712920740
-3286 77 18261672670320753356
-335352 9 18410012108987541437
-34934 24 18339636729180402239
-350125 39 18409450297279938245
-3545911 37 18341333306008383619
-4072396 5 18338223878514239978
-465052 167 18113622291780460130
-474 4 17460601569651006092
-5104073 3 18338804528080525953
-57005193 9 18341044142702784983
-7364860 26 18341618104851964118
-9709674 26 18411145735889150551
-9981440 41 17326331529102549080
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-358.34
-9.16
-2.34
-0.7
-1.07
-0.3
-0.03
--0.51
-1.87
-1.09
--0.28
-0.29
--0.02
--0.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-775.875
-
-> <PUBCHEM_SHAPE_VOLUME>
-200.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81315.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81315.sdf
deleted file mode 100644
index 8f85051b156eade83aaef912ed905ed52fb558b7..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81315.sdf
+++ /dev/null
@@ -1,254 +0,0 @@
-44317866
-  -OEChem-10062122043D
-
- 30 32  0     0  0  0  0  0  0999 V2000
-   -1.0747   -4.1603   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1623   -0.3496    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8428    1.3576    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1379    0.8479    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5155    1.6986   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1653    1.9621   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2004    0.1416    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1857   -0.8465    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4543   -0.1846    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2058    1.1876    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1677   -0.1538    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7847   -2.1991   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5398   -1.5008    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7881   -0.6219    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5798   -2.5099   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2312    2.1243   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7607    0.3689   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5412    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6007    2.1273   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3775    2.2547    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5336   -2.9870   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5729   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0534   -1.6729    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0632    3.1933   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7883    1.8023    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8131    0.1008   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5872    2.7953   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9438    2.1503   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8408    3.0741    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0817    1.2999    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 18  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 20  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 18  1  0  0  0  0
-  4 25  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 17  2  0  0  0  0
- 14 23  1  0  0  0  0
- 16 24  1  0  0  0  0
- 17 26  1  0  0  0  0
- 19 28  1  0  0  0  0
- 19 29  1  0  0  0  0
- 19 30  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317866
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-7
-2
-5
-4
-6
-3
-9
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.69
-19 0.3
-2 -0.57
-20 0.27
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.37
-26 0.15
-27 0.37
-3 0.03
-4 -0.55
-5 -0.62
-6 -0.73
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 donor
-5 3 7 8 9 10 rings
-6 5 9 10 14 16 17 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-19
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A43CAA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-41.7254
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.904
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17401769017288709606
-10493431 412 18409729581791315597
-10608611 8 18125157384405589704
-10693767 8 17771340872952999383
-10967382 1 18410856538697780998
-1100329 8 18264201422843753530
-12173636 292 18339076115620514583
-12293681 160 17846498102012149777
-12390115 104 18269856309865615473
-12500047 106 18341047527379561912
-12532896 13 18410857667863230119
-12644460 14 18042686109134120754
-12730499 353 18336837373229972065
-12769317 202 18195513819128323189
-12788726 201 17901940073757522146
-13140716 1 18337943606455212170
-13380535 76 18341614832198031110
-13544592 145 18342751693473096350
-13583140 156 17023171773630424729
-138480 1 17618221706926747843
-14123255 52 18410572881540132321
-14178342 30 18049143756184006232
-14790565 3 18410580565189866709
-15042514 8 18048322438125906619
-15099037 51 18411140208482031310
-15196674 1 18410856559729557797
-16945 1 17762056945065889030
-18222031 100 8285908030946431065
-19591789 44 18337671897749043526
-19784866 9 18340485543772819857
-20157964 124 18193833740187318445
-204376 136 18410577266917928515
-20510252 161 18126289876544029970
-21033648 29 18341325673620046857
-212916 134 18270942597141108754
-21307412 95 17915204359524874974
-21501502 16 18191584375223840302
-21524375 3 18333449841691246883
-22182313 1 18268172948699736455
-22950370 63 9223228572368363501
-23402539 116 18272644649546587621
-23402655 69 18273210876855396381
-23558518 356 17900539283316600864
-23559900 14 18272090526821428652
-25 1 18411695461252567518
-293599 30 18410013221584595716
-3091708 16 9193532932297937923
-335352 9 18410856521792407214
-34934 24 18409162238803534992
-350125 39 18266745873053663457
-394222 165 18188486878505183067
-474 4 18339925901139343169
-474229 33 18337955692493592099
-5104073 3 18407758144541955505
-6138700 20 18123756348989341142
-633830 44 18272087145949041733
-69090 78 18410008870634875846
-7164475 11 17905047306612885654
-7364860 26 18123188992145883039
-77188 2 17185314790616167335
-7832392 63 18337388352919739068
-81228 2 17757259749705532579
-8272917 22 18197218040718003629
-9709674 26 18270969071636551782
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-367.09
-9.26
-3.48
-0.6
-4.37
-3.53
-0
--8.69
-0
-2.1
-0
--0.02
-0.04
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-802.714
-
-> <PUBCHEM_SHAPE_VOLUME>
-201.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81603.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81603.sdf
deleted file mode 100644
index 6582f6625beb4a14a12452ffcfbb5c798758f807..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81603.sdf
+++ /dev/null
@@ -1,238 +0,0 @@
-21362696
-  -OEChem-10062122043D
-
- 32 35  0     0  0  0  0  0  0999 V2000
-   -1.3219   -2.3199   -0.5630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7925    3.0913   -0.2679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7580    0.2959   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7517   -1.5549   -0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3145   -0.7221    0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0010    0.0760    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5526   -1.2297   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9372   -0.7166    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5385    0.1643    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4043    0.4022   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7582   -0.6055   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3685    0.6405   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6230   -0.7564   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7734    0.4128    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9790   -0.9649    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8247    1.6600   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5580    1.7951   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8878    1.2467    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2431   -1.5294    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1195    0.6145    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3715    0.9873   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8938   -2.0882   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3010   -1.1976   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9444   -0.3395    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5382   -1.2315    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2280   -0.7271    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3978    1.0377    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5987   -2.5506   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0115    2.7762    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8007    2.3256    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4274   -2.5946    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0232    1.1996    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2 16  1  0  0  0  0
-  3  9  1  0  0  0  0
-  3 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5 19  2  0  0  0  0
-  5 20  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 21  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 27  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 14  1  0  0  0  0
- 12 17  2  0  0  0  0
- 14 15  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 19  1  0  0  0  0
- 16 17  1  0  0  0  0
- 17 29  1  0  0  0  0
- 18 20  2  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362696
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-2
-5
-9
-10
-4
-6
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.18
-10 0.08
-11 -0.15
-13 0.18
-15 -0.15
-16 0.18
-17 -0.15
-18 -0.15
-19 0.16
-2 -0.18
-20 0.16
-21 0.1
-22 0.1
-23 0.1
-24 0.1
-25 0.1
-28 0.27
-29 0.15
-3 -0.36
-30 0.15
-31 0.15
-32 0.15
-4 0.03
-5 -0.62
-6 -0.19
-7 -0.2
-8 -0.2
-9 0.38
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 acceptor
-5 4 11 12 14 15 rings
-6 10 11 12 13 16 17 rings
-6 5 14 15 18 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F80800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.6318
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.706
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18335692893500718984
-10688039 33 18186239528779172069
-1100329 8 18266741470712184931
-11578080 2 16986859388584986474
-11796584 16 16732701671071337451
-12236239 1 17846781823551797091
-12390115 104 18058181539542821832
-12553582 1 18339909489562772972
-12596602 18 17418096541991409043
-13140716 1 18195525024296649720
-13533116 47 17131557154847135150
-13685833 64 18114187462685459339
-13862211 1 18410570699860510247
-14787075 74 18187085095827109027
-15196674 1 18410855417215697965
-16945 1 18340192060078137844
-17492 89 18192990414130601674
-1813 80 17603305959584984220
-19141452 34 18201437025331384527
-19489759 90 16515681131185436415
-19591789 44 18339642209606255158
-200 152 18260547814402089321
-20028762 73 18129944602457730959
-20261772 1 18343018908615103911
-20510252 161 18200311013744803696
-21236236 1 18339641140718788389
-21267235 1 18411141303930845710
-21637258 2 16298378097999117915
-22182313 1 18128539249732633949
-23402539 116 18343295973082206519
-23845131 108 17404311702927614065
-26918003 58 17894351094452315915
-2748010 2 18195524779525764116
-29717793 49 12901540222423008506
-350125 39 18411982447084288624
-3545911 37 18413106174132746734
-465052 167 18335428992939287291
-474229 33 18412261731548297327
-5104073 3 18268420236274218200
-5283173 99 17895746293410196621
-59755656 520 14117513233904007100
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-399.5
-11.93
-2.33
-0.77
-5.25
-0.98
--0.06
--3.61
--3.18
-0.46
-0.35
-0.48
--0.05
-0.17
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-867.929
-
-> <PUBCHEM_SHAPE_VOLUME>
-222.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8163.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8163.sdf
deleted file mode 100644
index 57478582e7a3d4e1ecd507203ebeb98f7d92865c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8163.sdf
+++ /dev/null
@@ -1,299 +0,0 @@
-10325906
-  -OEChem-10062122043D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-    7.3865   -2.6969   -0.3787 I   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3852   -2.6986    0.3803 I   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2267    4.2687    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2298    4.2666   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3708   -1.0681    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3700   -1.0689   -0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0017    4.6729    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6691    2.5222    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6703    2.5217   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6805    0.1534    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6799    0.1529   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3740    1.3523    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3743    1.3512   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1042    3.9134    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1069    3.9126   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7170   -1.4329    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7160   -1.4337   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2776   -2.4374    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2769   -2.4383   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5034   -0.7928   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5022   -0.7939    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6145   -2.7990    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6136   -2.8002   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8401   -1.1546   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8388   -1.1560    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3956   -2.1577   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3945   -2.1590    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4129    1.3848    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4134    1.3831   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7801   -1.8174    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7792   -1.8180   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0023    5.6868    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6799   -2.9444    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6795   -2.9452   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0923   -0.0244   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0909   -0.0256    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0275   -3.5831    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0268   -3.5844   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4298   -0.6457   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4282   -0.6473    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 26  1  0  0  0  0
-  2 27  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4 15  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 30  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 31  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 32  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  2  0  0  0  0
-  8 14  1  0  0  0  0
-  9 13  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 28  1  0  0  0  0
- 13 29  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 21  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 34  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 35  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 36  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 37  1  0  0  0  0
- 23 27  2  0  0  0  0
- 23 38  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 39  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10325906
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-16
-13
-5
-2
-15
-12
-6
-3
-11
-10
-4
-9
-7
-8
-14
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-40
-1 -0.08
-10 0.1
-11 0.1
-12 -0.15
-13 -0.15
-14 0.54
-15 0.54
-16 0.1
-17 0.1
-18 -0.15
-19 -0.15
-2 -0.08
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.08
-27 0.08
-28 0.15
-29 0.15
-3 -0.57
-30 0.4
-31 0.4
-32 0.37
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-5 -0.6
-6 -0.6
-7 -0.49
-8 0.09
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 hydrophobe
-1 2 hydrophobe
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 7 8 9 14 15 rings
-6 16 18 20 22 24 26 rings
-6 17 19 21 23 25 27 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-27
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009D8F9200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-107.6163
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.069
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410856559645460579
-10622 236 17555998527594101735
-11056379 131 18195251018806448846
-11991303 11 17681552533257233749
-12107183 9 18342469119290583251
-12516196 113 18409448102430577619
-12553582 1 18410846664041258830
-12788726 201 18189333481284972802
-13009979 54 18060150868268656907
-13248334 5 18050850210456482688
-13533116 47 18193278709937202579
-13590594 115 18409738361184426001
-13631057 29 18262520291382156810
-13673619 4 17968096443387776063
-13785724 45 18412830209203873223
-138480 1 14880594773220077092
-13955234 65 18051414268969707683
-14068700 675 18333736793389615774
-14347332 77 18266745675929260454
-14674994 50 17416379040557132197
-14739800 52 17058650905235679585
-14844126 61 18192426364364424410
-15042514 8 18194967339856841784
-15064981 194 18124891062506561788
-15439362 3 18049724315224051725
-15927050 60 17692534828757311278
-16087824 20 18121781635107350421
-16992752 21 18338527361320334494
-17492 89 18123470746728504299
-1813 80 18342749523823833535
-19427546 20 18191026703674436812
-20028762 73 17333644380716438014
-20101258 96 18411699846662278520
-20832881 197 18333448755608171491
-21049683 271 18189062047698440404
-2132832 1 18186810149844215102
-21478907 32 18409729543215692205
-21781055 127 16341488854378240363
-21796203 349 18049197528563279011
-22033318 11 18054543346667537155
-22950370 63 18410578383198696295
-23559900 14 18265612281335836139
-255183 451 18341613775926415335
-283562 15 18188492350510328170
-3103668 31 18262515867634433845
-3421961 26 18338796844178252363
-4144715 1 18042969973236488299
-4409770 3 18119527635747670213
-463206 1 18334297612449219882
-469060 322 18269569255752969642
-474 4 17689714586322612129
-5309563 4 18410290306989153059
-5385378 56 18051976115185456353
-5912855 24 18046625608068610042
-5969126 39 18410854326821648910
-6058803 2 17754463357472849746
-6697151 62 18266716126706725143
-6700243 42 17771373927669383038
-70251023 43 18335702766759912355
-77188 2 18410575114807497573
-79837 15 17475232401360944898
-9981440 41 17184188340737188104
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-552.84
-15.47
-6.5
-0.93
-0.02
-10.4
-0
--26.95
-0
--0.01
-0
-0
--0.39
-0.21
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1182.489
-
-> <PUBCHEM_SHAPE_VOLUME>
-312.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81646.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81646.sdf
deleted file mode 100644
index 13eac8f8d32e0f5f24a416a549d4ed003ba8d65e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81646.sdf
+++ /dev/null
@@ -1,361 +0,0 @@
-44460468
-  -OEChem-10062122043D
-
- 66 72  0     1  0  0  0  0  0999 V2000
-   -2.5427    1.2097    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8552   -1.1273    0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1370    0.8418   -0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1398   -1.2774   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0086    1.3624    1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4347    4.5077    2.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8586   -1.9356    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5728   -4.5503    3.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1400   -1.7958   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0621    0.7631   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3245   -2.2732   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3489   -1.8456   -2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4535   -0.3066   -0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.8388   -0.1584   -1.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.8329    0.0175    0.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.1729    0.9899    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4790   -1.4550    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2439    1.6486    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1211    1.5314    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6696   -1.7721    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3439    2.7052    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2433    0.2152   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7211    3.2995    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7987    2.3075    0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
-    3.3431    1.5899   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0274    2.8261    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2586    3.3517    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6806   -2.1868    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7011   -2.8131    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0638   -0.8892   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7062    1.4995   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4155    0.6695   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6481   -3.2237    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5416   -3.5360    2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3474   -0.7094   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9897    1.6793   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8877   -0.3916   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8103    0.5750   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9289    0.8836   -2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8733   -1.2389   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9145    0.0365   -2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3867   -1.0248   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2716   -0.4960   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8576    0.7281   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7709    4.1902    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8928    3.6038    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7479    2.8319    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1210    2.3455   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8668    3.3298    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4513   -1.3284   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6326   -3.0571    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7102   -1.8955   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0855    2.3779   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5453   -3.7976    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3175    1.8540    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3366    2.6850   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4242    4.8073    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5408   -2.5454    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4706   -0.6088    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5715    1.7056   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4749   -4.6283    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3057    0.2147   -3.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6554   -2.5993   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2092    1.7150   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8581   -2.2664    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5824   -1.5458   -3.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 18  1  0  0  0  0
-  2 15  1  0  0  0  0
-  2 20  1  0  0  0  0
-  3 19  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 50  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 55  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 57  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 58  1  0  0  0  0
-  8 34  1  0  0  0  0
-  8 61  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 63  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 65  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 66  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 19  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 28  2  0  0  0  0
- 18 26  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 29  2  0  0  0  0
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- 21 27  1  0  0  0  0
- 22 30  2  0  0  0  0
- 22 31  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 48  1  0  0  0  0
- 26 27  2  0  0  0  0
- 26 49  1  0  0  0  0
- 28 33  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 51  1  0  0  0  0
- 30 35  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 36  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 37  2  0  0  0  0
- 32 39  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 54  1  0  0  0  0
- 35 38  2  0  0  0  0
- 36 38  1  0  0  0  0
- 36 56  1  0  0  0  0
- 37 40  1  0  0  0  0
- 37 59  1  0  0  0  0
- 39 41  2  0  0  0  0
- 39 60  1  0  0  0  0
- 40 42  2  0  0  0  0
- 41 42  1  0  0  0  0
- 41 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44460468
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-12
-5
-10
-6
-9
-7
-2
-11
-4
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.36
-10 -0.53
-11 -0.53
-12 -0.53
-13 0.29
-14 0.28
-15 0.7
-16 -0.14
-17 -0.14
-18 0.08
-19 0.08
-2 -0.36
-20 0.08
-21 -0.14
-22 -0.14
-23 0.14
-24 0.28
-25 0.42
-26 -0.15
-27 0.08
-28 0.08
-29 -0.15
-3 -0.36
-30 -0.15
-31 -0.15
-32 -0.14
-33 -0.15
-34 0.08
-35 0.08
-36 -0.15
-37 -0.15
-38 0.08
-39 -0.15
-4 -0.68
-40 0.08
-41 -0.15
-42 0.08
-49 0.15
-5 -0.68
-50 0.4
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.4
-56 0.15
-57 0.45
-58 0.45
-59 0.15
-6 -0.53
-60 0.15
-61 0.45
-62 0.15
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-7 -0.53
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 donor
-1 5 acceptor
-1 5 donor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-6 1 13 14 15 16 18 rings
-6 16 18 19 21 26 27 rings
-6 17 20 28 29 33 34 rings
-6 2 13 14 15 17 20 rings
-6 22 30 31 35 36 38 rings
-6 3 19 21 23 24 25 rings
-6 32 37 39 40 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-918
-
-> <PUBCHEM_CONFORMER_ID>
-02A669B400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-143.4392
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-108.224
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 17822009779117268071
-10290309 65 17620486040156824400
-10693767 8 17846488262326126125
-11991303 11 17313392270145179187
-12107698 1 18059857242418138692
-12124843 1 18410019827449792598
-12202916 173 18343862204713032054
-12633046 712 18050595080951207456
-12788726 201 18269565944628154344
-1361 87 18266765596018662718
-13782708 43 18339079419036011983
-13811026 1 18131345298529059444
-14068700 675 18272651195641502244
-14400156 260 18054510197804685977
-14931854 50 18336836303493147174
-15160629 131 17844820187001815487
-15183329 4 18040719142982742100
-15351339 4 18335694984611325834
-15629462 23 17988375814575411849
-18681886 176 17845638305826516447
-19958102 18 18187090542251965436
-20775438 99 17484776535910549838
-21133410 230 17388290998124438755
-21279426 13 18410292544803523795
-21781051 124 17749395900983792819
-21814621 53 16988558022591422147
-22440779 20 16592280966149538058
-23536364 44 18200026240465786101
-23559900 14 18339370776748625952
-23569943 247 17917441864959560639
-244849 19 18124598849108674314
-25223398 141 17531824565981383931
-3298306 158 18335973246889247067
-3383291 50 18202003218212227630
-3633792 109 18260553307924166124
-404807 14 16339797615961720518
-4058900 60 17749957639824767667
-4403749 210 16906915122554704840
-45266715 3 18342452673681542754
-508180 173 18202562861330624417
-513532 50 17988064691143992792
-5265222 85 17750529531567997559
-70251023 43 17704078382657385332
-9658208 31 18115582793758216259
-9981440 41 16548024644021954745
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-793.91
-16.28
-4.44
-2.67
-4.64
-0.76
-0.04
-2.12
--18.21
--1.22
-5.06
--1.23
-0.82
-2.3
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1813.886
-
-> <PUBCHEM_SHAPE_VOLUME>
-405.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81753.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81753.sdf
deleted file mode 100644
index f43f6609f0ca13c4e7cdcb8e3689bc564f105c4a..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81753.sdf
+++ /dev/null
@@ -1,399 +0,0 @@
-44318001
-  -OEChem-10062122043D
-
- 68 73  0     1  0  0  0  0  0999 V2000
-   -3.2919   -2.1441   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9459    1.5301   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9781   -0.2798   -2.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1136    3.4730    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7253    1.8425   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1335    5.8216   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4522    1.4418    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8385   -1.4328    3.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9069   -4.4055    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1284   -5.4509   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8651   -1.1782    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3080   -1.3174    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4729    0.1889   -0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.9582   -0.4517   -1.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -1.3644    1.7028   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3020   -1.9389   -1.6455 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.3663   -0.2486    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1257    2.3393   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0305    3.7304   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3378    3.5298    0.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.2317    2.1247   -0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2899    4.4392   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2196   -1.3535    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5103    2.4477   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1117   -2.8813   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3194    0.4079    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1874    4.4680   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4214    3.8290   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3211    1.2031   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0552   -1.7401    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1459    0.0130    2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6355   -3.2187   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0214   -1.0550    2.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4994   -3.4066   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0964    0.4257    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5466    1.1326   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4528   -4.0816   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5891   -4.2693   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0652   -4.6069   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0974   -0.4222    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5477    0.2848   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3231   -0.4927    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4838   -0.2302   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8715    0.0283   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8074   -2.2563   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3383    3.9510   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3482    2.1868   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6234    4.7334   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1662    5.3434    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3148    4.4092   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3369   -0.6610   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7213   -2.5908    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1108    0.5335    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0879   -2.8279    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8599   -3.1538   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2098    4.3755    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1473    0.4792    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7344    1.7347   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4000    2.5166   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0261    6.1570   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5604    1.7673    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0567   -4.6715   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4980    0.2400   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3768   -2.1893    3.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3654   -3.9487    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4211   -5.7129   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9642   -1.0021    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0829   -1.2349    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  1  0  0  0  0
-  1 23  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 14  1  0  0  0  0
-  3 51  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 56  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 59  1  0  0  0  0
-  6 27  1  0  0  0  0
-  6 60  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 61  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 64  1  0  0  0  0
-  9 37  1  0  0  0  0
-  9 65  1  0  0  0  0
- 10 39  1  0  0  0  0
- 10 66  1  0  0  0  0
- 11 40  1  0  0  0  0
- 11 67  1  0  0  0  0
- 12 42  1  0  0  0  0
- 12 68  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 17  1  0  0  0  0
- 13 43  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 44  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 24  2  0  0  0  0
- 16 25  1  0  0  0  0
- 16 45  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 26  2  0  0  0  0
- 18 19  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 46  1  0  0  0  0
- 21 29  1  0  0  0  0
- 21 47  1  0  0  0  0
- 22 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 30  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 32  2  0  0  0  0
- 25 34  1  0  0  0  0
- 26 31  1  0  0  0  0
- 27 28  2  0  0  0  0
- 28 50  1  0  0  0  0
- 29 35  2  0  0  0  0
- 29 36  1  0  0  0  0
- 30 33  1  0  0  0  0
- 30 52  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 53  1  0  0  0  0
- 32 37  1  0  0  0  0
- 32 54  1  0  0  0  0
- 34 38  2  0  0  0  0
- 34 55  1  0  0  0  0
- 35 40  1  0  0  0  0
- 35 57  1  0  0  0  0
- 36 41  2  0  0  0  0
- 36 58  1  0  0  0  0
- 37 39  2  0  0  0  0
- 38 39  1  0  0  0  0
- 38 62  1  0  0  0  0
- 40 42  2  0  0  0  0
- 41 42  1  0  0  0  0
- 41 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44318001
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-65
-8
-18
-48
-17
-30
-59
-75
-26
-56
-62
-46
-29
-54
-37
-6
-40
-58
-21
-13
-71
-66
-72
-36
-31
-23
-19
-43
-9
-49
-63
-38
-60
-2
-35
-11
-7
-67
-44
-39
-61
-47
-74
-57
-64
-1
-27
-55
-12
-73
-68
-14
-53
-4
-28
-41
-20
-52
-10
-51
-15
-69
-24
-50
-3
-70
-42
-25
-34
-45
-32
-16
-33
-22
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-61
-1 -0.36
-10 -0.53
-11 -0.53
-12 -0.53
-13 0.29
-14 0.28
-15 -0.14
-16 0.42
-17 -0.14
-18 0.08
-19 -0.14
-2 -0.36
-20 0.28
-21 0.42
-22 0.14
-23 0.08
-24 0.08
-25 -0.14
-26 0.08
-27 0.08
-28 -0.15
-29 -0.14
-3 -0.68
-30 -0.15
-31 -0.15
-32 -0.15
-33 0.08
-34 -0.15
-35 -0.15
-36 -0.15
-37 0.08
-38 -0.15
-39 0.08
-4 -0.68
-40 0.08
-41 -0.15
-42 0.08
-5 -0.53
-50 0.15
-51 0.4
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.4
-57 0.15
-58 0.15
-59 0.45
-6 -0.53
-60 0.45
-61 0.45
-62 0.15
-63 0.15
-64 0.45
-65 0.45
-66 0.45
-67 0.45
-68 0.45
-7 -0.53
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-20
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 5 donor
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 donor
-6 1 13 14 16 17 23 rings
-6 15 18 19 24 27 28 rings
-6 17 23 26 30 31 33 rings
-6 2 18 19 20 21 22 rings
-6 25 32 34 37 38 39 rings
-6 29 35 36 40 41 42 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-42
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-2
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-986
-
-> <PUBCHEM_CONFORMER_ID>
-02A43D3100000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-137.4172
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-101.581
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10928967 22 18338237171727924598
-12156800 1 16666034814756314625
-14279260 333 17678161708665399434
-14844126 61 18192967418912375448
-15484559 13 17465615137095652613
-15775530 1 17976839596531920813
-17974551 9 16986887962706929448
-19319366 153 17318191754611984156
-20764821 26 18340765919607363070
-21133410 221 17259600571397340946
-21796203 349 18190766269837637112
-3027735 51 18199726103607442783
-3380486 77 18125436664627405255
-3493558 16 14250339418174896273
-463206 1 17830447646287317044
-469060 322 18411979195725532435
-5265222 85 18339636730151158220
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-793.91
-8.6
-7.82
-2.86
-8.66
-0.86
--1.56
-2.72
--6.66
-1.32
-5.03
--2.97
-1.42
--1.22
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1787.637
-
-> <PUBCHEM_SHAPE_VOLUME>
-411.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81809.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81809.sdf
deleted file mode 100644
index 91fc73c9978c29f9e77f16bfade303e4a4e14bfa..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81809.sdf
+++ /dev/null
@@ -1,258 +0,0 @@
-21362699
-  -OEChem-10062122043D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-   -0.3846   -2.2858    0.6329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7340    3.1365    0.3752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5292   -0.7047    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7900    0.3609    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0036    0.2396   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8960    0.1837   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7004   -1.5892    0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2754   -0.8356   -0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8335    0.0740   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5223    0.3313    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8863   -0.9841   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5921   -0.7351    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3665    0.6148    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7299   -0.6175    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7637    0.3558   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9385   -1.0265   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5207    0.2588   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3480   -0.7375    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4061    0.4386    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5833    1.7877    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2003    1.6835    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8943    1.1649   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1879   -1.6192   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1101    0.5052   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3094   -0.1566   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3051    1.0578   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9768    1.3288    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7875    0.2830    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6525   -0.9838   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4455   -1.9874   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1499   -1.7363    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1423   -0.5506    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5257   -2.5815    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0577    2.7588    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8312    2.2457   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3485   -2.6885   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0251    1.0702   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 19  1  0  0  0  0
-  5 17  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 10  1  0  0  0  0
-  6 17  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 16  1  0  0  0  0
-  7 33  1  0  0  0  0
-  8 23  2  0  0  0  0
-  8 24  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 27  1  0  0  0  0
- 10 28  1  0  0  0  0
- 11 29  1  0  0  0  0
- 11 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 14  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 18  2  0  0  0  0
- 15 16  2  0  0  0  0
- 15 22  1  0  0  0  0
- 16 23  1  0  0  0  0
- 18 19  1  0  0  0  0
- 19 21  2  0  0  0  0
- 20 21  1  0  0  0  0
- 20 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362699
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-2
-4
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-27
-1 -0.18
-10 0.3
-11 0.28
-12 0.28
-14 -0.15
-16 -0.15
-17 0.78
-18 0.18
-19 0.08
-2 -0.18
-20 -0.15
-21 0.18
-22 -0.15
-23 0.16
-24 0.16
-3 -0.56
-33 0.27
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.23
-5 -0.57
-6 -0.66
-7 0.03
-8 -0.62
-9 0.3
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 5 acceptor
-1 7 cation
-1 7 donor
-1 8 acceptor
-5 7 13 14 15 16 rings
-6 13 14 18 19 20 21 rings
-6 3 6 9 10 11 12 rings
-6 8 15 16 22 23 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0145F80B00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.728
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.858
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17604144943693923936
-10299344 5 18060421330854339511
-10906281 52 18270983300757155814
-11578080 2 16915081066448223834
-11963148 33 18342731923175332478
-12166972 35 17894917321703551028
-12236239 1 17846782914399728457
-12516196 113 18272931634924082553
-12596602 18 17060336361992722739
-12730499 353 18187366532471393698
-12788726 201 18340482257922417600
-13402501 40 18260551138517262339
-13533116 47 18341894061687515706
-13590594 115 18130792261139332961
-13685833 64 18408889551082044155
-13782708 43 17531242808155339330
-13862211 1 18411134710707725050
-14347332 77 18127978499493661670
-15183329 4 18272368680760232974
-15196674 1 18338237059747856808
-17492 89 18053101727503901014
-1813 80 18202294588540179301
-19489759 90 15068621587277775191
-19784866 140 18336541638191789776
-200 152 18413107238609643408
-20028762 73 18202280294942038550
-20612939 158 18337110167408351637
-21236236 1 18340491058469032601
-21267235 1 18341057328975044166
-21521721 280 18334017228314074304
-21623969 137 18409738360847250819
-21641784 216 18115604668153847212
-221357 26 18408035208582244149
-22950370 63 18272651246837594837
-23035841 295 17917993875440835431
-23402539 116 18271806795963748129
-23522609 53 17915206647919822313
-23536379 177 16774082868607626019
-23559900 14 18268143330588997545
-23569943 247 17843977935737026950
-283562 15 18337674096550941776
-3004659 81 18259702294529609906
-314194 84 18343581841299076155
-335352 9 18408609176281723054
-34797466 226 16009044872798146710
-351380 3 18060696195564937511
-3545911 37 18333454253355746390
-4325135 7 18335421278871997359
-4340502 62 16588022411934367618
-46194498 28 17676204706236650132
-465052 167 18131353028926717694
-5104073 3 18269833113116457224
-59755656 215 18259987054803458978
-9709674 26 18269847424174450462
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-465.1
-15.14
-2.1
-1.03
-4.45
-0.88
-0.17
--4.76
-2.34
--0.84
--0.36
-1.5
--0.07
--0.1
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1010.723
-
-> <PUBCHEM_SHAPE_VOLUME>
-255.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL81838.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL81838.sdf
deleted file mode 100644
index 3d64bed21c9c5eb93c82f4b3f7e9170b3d33ff76..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL81838.sdf
+++ /dev/null
@@ -1,213 +0,0 @@
-11164332
-  -OEChem-10062122043D
-
- 23 25  0     0  0  0  0  0  0999 V2000
-   -2.9029   -3.3380   -0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7510    1.7646    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
-   -1.8283    2.8241    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5558    1.3696    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4977    1.7646   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
-    4.1659    0.6125   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2336   -0.8377    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4165    0.3970    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6410   -0.5792    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8081    0.8052    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8109    0.5181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5484   -2.0119    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7866   -1.3904    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5636   -0.6593    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9438   -1.9066    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0641    1.3979   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0081   -0.7304    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3758    2.3640   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0651   -2.9856    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7302   -2.4729    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6520   -0.6291   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2188    2.4689   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9346   -1.2968   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2  5  1  0  0  0  0
-  3  5  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 18  1  0  0  0  0
-  5 11  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 17  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7  9  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8 11  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 14  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 19  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 23  1  0  0  0  0
-M  CHG  2   2  -1   5   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-11164332
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-21
-1 -0.18
-10 -0.15
-11 0.13
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.16
-18 0.27
-19 0.15
-2 -0.52
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-3 -0.52
-4 0.03
-5 0.91
-6 -0.62
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 2 acceptor
-1 2 anion
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 6 9 10 13 16 17 rings
-6 7 8 11 12 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00AA5AAC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-40.8545
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.937
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10319926 262 18198036211114384378
-10608611 8 18341328972381334648
-10616163 171 18411703214022471398
-10967382 1 18194401095858696228
-11578080 2 17058633282826673243
-12173636 292 18338513032602423261
-12500047 106 18411412878406539368
-12553582 1 17907577278368098687
-12730499 353 17756984511665446989
-13140716 1 18410848850648396722
-13380535 76 18269553853820546663
-138480 1 16753249009237229839
-14178342 30 18336529587093864706
-14965852 173 18410854369428164106
-15042514 8 18409452492356184851
-15196674 1 18410855447269640166
-15442244 35 18336824196006830042
-16945 1 18194401319139025314
-18186145 218 18199754630949150636
-19591789 44 17833553388182724935
-20510252 161 18341896354313607922
-20871998 184 18201442535821813687
-21029758 11 18050280672582203663
-21267235 1 18337681909486862314
-21501502 16 18408322215850988366
-21524375 3 18116998775951143041
-2306618 200 18201447999035804867
-2334 1 18410855503098953250
-23402539 116 18343293799950321031
-23463225 33 18408603678048331166
-23557571 272 18272099334907939486
-23558518 356 18260831561078844130
-23559900 14 18271524188060079318
-2748010 2 18412547621534967558
-3091708 16 8985513041888670211
-335352 9 18194401091880480822
-352729 6 18340488872330256407
-5104073 3 18412260658154438906
-54173680 148 18410575114902131203
-69090 78 18339077095089309485
-6992083 37 18186526483664459164
-7097593 13 17971455331103977586
-7364860 26 17474670551314841847
-74978 22 18410291385199283528
-7832392 63 18409728435377769996
-81228 2 18189614019963340283
-8809292 202 18410295796046424018
-9709674 26 18343023272375976798
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-325.04
-6.51
-3
-0.59
-3.51
-0.04
-0
-0.54
-0
--3.43
-0
-0.01
-0.06
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-725.361
-
-> <PUBCHEM_SHAPE_VOLUME>
-175.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL82136.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL82136.sdf
deleted file mode 100644
index 5034a2911c23dcd3984fd2fde09c25faaedd8289..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL82136.sdf
+++ /dev/null
@@ -1,302 +0,0 @@
-21362687
-  -OEChem-10062122043D
-
- 37 40  0     0  0  0  0  0  0999 V2000
-    1.1877   -4.4131    0.0176 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4744   -1.1507   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1905    1.3416   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6692    0.3582   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7602    2.2700    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0112    0.7149   -1.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7525    0.0380   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8841   -0.7784    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0294    0.0793    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5631    1.3934   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4498   -0.4740   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7061   -2.1779    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2996   -1.8634   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4162   -0.1373    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4096   -2.7045    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4242    2.4831   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0256   -0.0088   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2165    0.9973    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9245    1.2175   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3929    0.8847   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0267    0.7709    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3825    0.4626    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3290    0.4163   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0535    0.2803    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5868    2.1520   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5721   -2.8348    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6680   -2.3478   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8473   -1.1318    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4703    1.3558   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0862    3.5110   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7127    1.7828   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6605    1.8668    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2982    0.9023    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4940    0.9131    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.9152    0.3640    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8057    0.2839   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1101    0.0393   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3  7  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 25  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 29  1  0  0  0  0
-  5 16  2  0  0  0  0
-  5 18  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 23  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 26  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 27  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 28  1  0  0  0  0
- 16 30  1  0  0  0  0
- 17 19  1  0  0  0  0
- 18 33  1  0  0  0  0
- 19 20  1  0  0  0  0
- 19 31  1  0  0  0  0
- 19 32  1  0  0  0  0
- 20 21  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  2  0  0  0  0
- 22 35  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-21362687
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-29
-23
-33
-34
-31
-10
-35
-24
-36
-28
-14
-6
-32
-2
-20
-38
-26
-22
-4
-9
-16
-41
-39
-13
-25
-30
-5
-27
-21
-37
-40
-8
-15
-18
-7
-3
-12
-17
-19
-11
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 -0.15
-15 0.18
-16 0.16
-17 0.57
-18 0.16
-19 0.2
-2 -0.57
-20 0.17
-21 -0.15
-22 -0.15
-23 0.16
-24 -0.15
-25 0.27
-26 0.15
-27 0.15
-28 0.15
-29 0.37
-3 0.03
-30 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-4 -0.55
-5 -0.62
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 donor
-1 5 acceptor
-1 6 acceptor
-5 3 7 8 9 10 rings
-6 5 9 10 14 16 18 rings
-6 6 20 21 22 23 24 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-24
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-10
-
-> <PUBCHEM_CONFORMER_ID>
-0145F7FF00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-60.1488
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 17749389303824575488
-10090160 65 18410571773412118253
-10411042 1 17834395619271545410
-10595046 47 18271524209429134977
-10693767 8 17987522494768926262
-10835480 77 18261668165786699029
-11719270 70 18410285887641573698
-11796584 16 13614516368311443716
-12107183 9 17406842783136265073
-12144603 126 18131349710267256285
-12236239 1 17703792492238042553
-12730499 353 18408046195161217714
-12788726 201 17059784304266073761
-12925494 130 17840016679121169760
-13009979 54 17198826229163413930
-13533116 47 18201436922299479699
-13631057 29 18128248081970076623
-13955234 65 18336828567925309354
-146900 427 18343865507004286425
-14790565 3 18338519745884369324
-15475509 35 16226597482687456242
-16993438 75 18118124899413713267
-17844677 252 18267871575782556413
-17980427 23 17314235642465133654
-18335252 98 18408888469441797659
-19319366 153 18343295955375323198
-19427546 62 18408887373191045290
-19489759 90 15791731893733445861
-1979834 28 18114189626610556813
-20157964 124 18410292492994871303
-20554085 129 17845638344808094938
-20567600 254 18040148517985877427
-21033648 29 18268704094984411552
-21049683 118 18193814141792131130
-21236236 1 18339079419025747987
-21521721 280 18342178898911547488
-21623969 137 18334303067378341425
-22149856 69 18190767301072763433
-22224240 67 18411133662677513568
-23522609 53 17631751404192314409
-23845131 108 18261110807021263394
-239999 70 18200600185334797870
-25147074 1 18270944813176227055
-335352 9 18411421705561241686
-3545911 37 18408042913900980101
-4073 2 18113905999786905931
-42630746 31 18412827954319493750
-4325135 7 18343299267527993837
-4340502 62 18408326583484783190
-474 4 18411136935331836322
-5104073 3 18263357144110373210
-5758199 1 18343586252130184625
-59755656 215 18335141956016695902
-6025842 7 18339921524098559894
-621550 34 18187642457901588511
-8272917 22 18341615871706730326
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-469.99
-17.21
-3.08
-0.84
-19.08
-3.82
-0.02
--10.76
-0.26
--4.63
-0.03
-1.35
--0.11
--0.07
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1040.557
-
-> <PUBCHEM_SHAPE_VOLUME>
-252.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL82137.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL82137.sdf
deleted file mode 100644
index ac1c65f824328c8d8c47fd83d56691219f07b7f4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL82137.sdf
+++ /dev/null
@@ -1,259 +0,0 @@
-44317726
-  -OEChem-10062122043D
-
- 35 37  0     0  0  0  0  0  0999 V2000
-    0.5314   -4.4537   -0.0097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2680   -1.3506   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5814    1.3696   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2860    1.3390    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5286    0.2333    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8125    2.4202   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9044    0.0176    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0702   -0.7492   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1776    0.1570   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6550    1.4498    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3749   -0.5500    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9528   -2.1552   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4651   -1.9445    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8232    0.9952    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6801   -2.7371   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5725    0.0002   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8676   -0.1915    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2970    0.6003    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4684    2.5756    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3231    1.1682   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2283    1.8058   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6480    2.1226    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8463   -2.7742   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4111   -2.4699    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3730    1.2387    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6026    1.6048    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6071    1.6037   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0461   -0.9748   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5277    0.0166    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5112   -0.0709   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0864    3.5880    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4079    1.1199   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0643    2.4741    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0619    2.3650   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1382    2.1652   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  2 17  2  0  0  0  0
-  3 21  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4  7  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 22  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6 19  2  0  0  0  0
-  6 20  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 19  1  0  0  0  0
- 11 13  2  0  0  0  0
- 12 15  2  0  0  0  0
- 12 23  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 24  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 18  1  0  0  0  0
- 14 26  1  0  0  0  0
- 14 27  1  0  0  0  0
- 16 20  2  0  0  0  0
- 16 28  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
- 21 33  1  0  0  0  0
- 21 34  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44317726
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-8
-10
-14
-11
-13
-6
-2
-18
-16
-12
-4
-15
-7
-9
-3
-17
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.18
-10 -0.15
-11 0.12
-12 -0.15
-13 -0.15
-14 0.06
-15 0.18
-16 -0.15
-17 0.57
-19 0.16
-2 -0.57
-20 0.16
-21 0.28
-22 0.27
-23 0.15
-24 0.15
-25 0.37
-28 0.15
-3 -0.68
-31 0.15
-32 0.15
-35 0.4
-4 0.03
-5 -0.55
-6 -0.62
-7 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-10
-1 2 acceptor
-1 3 acceptor
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 acceptor
-5 4 7 8 9 10 rings
-6 6 9 10 16 19 20 rings
-6 7 8 11 12 13 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-21
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-4
-
-> <PUBCHEM_CONFORMER_ID>
-02A43C1E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-44.9849
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-50.933
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17689997830346762130
-10595046 47 18342735175471993637
-10693767 8 17916026746482153230
-10835480 77 18262796260638178997
-12236239 1 17917707990038938621
-12293681 160 17918278674769687256
-12730499 353 18336554837153856587
-12769317 202 18340194216146685929
-13583140 156 16299764590809752124
-13785724 45 17263007957678299007
-138480 1 17906453229892879810
-13955234 65 18264210201856789171
-14461889 52 18187652427470281139
-14790565 3 18337957895047060372
-15196674 1 18410856611184678370
-15475509 35 15937235726124194024
-15927050 60 18410855503764793342
-19427546 62 18408887343374233075
-19784866 9 18412543193318041138
-20157964 124 18338515236711715645
-20554085 129 17846201277302111202
-20645477 70 18200313187414967495
-21033648 29 18268704081588014592
-21049683 118 18193814128437711346
-21307412 95 17986420878928564990
-22950370 63 9222961386541897454
-23402539 116 18200589306335169428
-23402655 69 18272366503195573829
-23559900 14 18266457612182281547
-23845131 108 18333732429476567843
-293599 30 18410013269008473612
-3091708 16 9190157431526955498
-335352 9 18411421700997268542
-350125 39 18408603639399166652
-3545911 37 18409168797060619605
-4073 2 18261398828582446899
-42630746 31 18341332193205880047
-474 4 18411703166698203259
-5104073 3 18260543467525921474
-5385378 56 18338516335411005883
-59755656 215 18337677412217825132
-6025842 7 18340204077555050047
-621550 34 18115303372128957005
-633830 44 18343298184431344534
-77188 2 17689997830214640062
-8272917 22 18340769234841976231
-9709674 26 18054797440927385710
-9999458 23 18337111172631139798
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-407.36
-13.09
-3.71
-0.6
-22.6
-4.1
-0
--13.36
--0.1
--2.15
--0.02
--0.03
-0.03
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-878.602
-
-> <PUBCHEM_SHAPE_VOLUME>
-225.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8222.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8222.sdf
deleted file mode 100644
index 617aba409c9f817d471f1cd3e81df32f7c79c5d4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8222.sdf
+++ /dev/null
@@ -1,291 +0,0 @@
-10407176
-  -OEChem-10062122043D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-    2.9252   -2.6974    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1219   -3.7166   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2304   -4.0177    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7176   -3.8327    0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1585    1.9016    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6043    1.6189   -0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5639    0.6238    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7898    0.4853   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7831   -1.7793    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5707   -1.9178    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3503   -0.5084    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3572   -0.7855   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4633    2.3658    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9736    1.8616   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6306   -2.9430    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1920   -3.2317   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9690    3.4507    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6604    2.7625   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2588    1.7432   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6520    1.2023    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2631    3.9107    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0185    3.0028   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5529    2.2031   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0101    1.4423    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0551    3.2868   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6932    2.3427    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8582   -3.7692    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7014   -5.0050   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3946   -0.3963    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4047   -0.9140   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5229    2.6197    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1058    2.4040   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3624    3.9450    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1464    3.2828   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8870    0.9117   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1415    0.5135    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6542    4.7546    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5505    3.7038   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1680    1.7208   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5346    0.9325    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0623    3.6457   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7502    2.5306    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5618   -4.6296   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8401   -3.4235    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9217   -4.0453    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1938   -5.7612   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7717   -4.9832   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5684   -5.2524   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 15  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3 15  2  0  0  0  0
-  4 16  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 14  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7  8  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 12  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  2  0  0  0  0
-  9 15  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 16  1  0  0  0  0
- 11 29  1  0  0  0  0
- 12 30  1  0  0  0  0
- 13 17  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 18  2  0  0  0  0
- 14 20  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 33  1  0  0  0  0
- 18 22  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 35  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 36  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 26  2  0  0  0  0
- 22 38  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 39  1  0  0  0  0
- 24 26  1  0  0  0  0
- 24 40  1  0  0  0  0
- 25 41  1  0  0  0  0
- 26 42  1  0  0  0  0
- 27 43  1  0  0  0  0
- 27 44  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 46  1  0  0  0  0
- 28 47  1  0  0  0  0
- 28 48  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10407176
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-13
-7
-16
-17
-9
-10
-5
-11
-14
-6
-15
-8
-3
-4
-2
-12
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.43
-10 0.09
-11 -0.15
-12 -0.15
-13 0.1
-14 0.1
-15 0.63
-16 0.63
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.43
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 -0.15
-27 0.28
-28 0.28
-29 0.15
-3 -0.57
-30 0.15
-31 0.4
-32 0.4
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.57
-40 0.15
-41 0.15
-42 0.15
-5 -0.6
-6 -0.6
-7 0.1
-8 0.1
-9 0.09
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 3 acceptor
-1 4 acceptor
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-6 13 17 19 21 23 25 rings
-6 14 18 20 22 24 26 rings
-6 7 8 9 10 11 12 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-28
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-5
-
-> <PUBCHEM_CONFORMER_ID>
-009ECD0800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.5808
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.677
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18336558182427776940
-10190108 129 18120393196443838211
-10190206 1 18195804300382104189
-102385 1 18338510936796084690
-10411042 1 17616814331979689882
-10815517 723 17909000042889243219
-1100329 8 18410293571733484138
-12107183 9 18334842945295892128
-12788726 201 17762325221481401384
-13140716 1 18408600396688042624
-138480 1 17905324022607764921
-14790565 3 18410576192954740233
-14866123 147 18122911090254473616
-14955137 171 18050851013673064550
-15081414 286 17691976960240168299
-15230672 131 18334299799710530564
-15439362 3 18337666426198611428
-15664445 248 17767416672939807798
-15927050 60 18411982494296916814
-18681886 176 18123743162832814746
-18785283 64 18260830341493183464
-20642791 13 17837493312255244652
-20642791 268 17625267412118937801
-20739085 24 17908985405054934874
-21049683 271 17972052344078864036
-21796203 349 17762088469967846931
-23559900 14 17975686204761345977
-23845131 108 18334577966849851257
-23929065 36 17766821089999406008
-255183 313 18052841405177183617
-266924 87 18123179366902639894
-283562 15 17906726260699538354
-3178227 256 18193003608100635203
-3380486 145 17041214437067247480
-5385378 56 18337962207289535217
-57124632 79 18337102389381048528
-653340 110 17979631557165807032
-6669772 16 18411143524218091012
-6679774 75 18041271094173934386
-9658208 31 18341057431395577808
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-542.79
-10.03
-7.75
-1.09
-3.61
-8.01
--0.19
--14.47
--0.17
--2.82
--0.87
-0.28
-0.36
--1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1173.981
-
-> <PUBCHEM_SHAPE_VOLUME>
-296.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8223.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8223.sdf
deleted file mode 100644
index b463c5a6c3c6a06fb3048c5a47f85803ef93b317..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8223.sdf
+++ /dev/null
@@ -1,341 +0,0 @@
-10434923
-  -OEChem-10062122043D
-
- 68 71  0     0  0  0  0  0  0999 V2000
-   -2.2118    4.8813   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2090    4.8830    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7462   -1.9102    0.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7469   -1.9095   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3592   -0.4543   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3596   -0.4538    0.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0016    5.2874    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6745    0.7674   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6750    0.7678    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6649    3.1362   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6638    3.1366    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3634    1.9658   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3629    1.9666    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3907   -1.5438   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3913   -1.5432    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7094   -0.8190   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7100   -0.8186    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5896   -1.2600    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3099   -2.9513   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5908   -1.2591   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3103   -2.9508    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0979    4.5272   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0955    4.5278    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8572   -0.5408    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8583   -0.5399   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5834   -2.1845   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5836   -2.1841    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5167   -0.1784    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5176   -0.1776   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2429   -1.8222   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2431   -1.8218    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3637   -1.8728    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6675   -2.3901   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3655   -1.8715   -2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6673   -2.3900    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3933    1.9979   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3928    1.9992    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7587   -1.2034   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7591   -1.2030    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4641   -0.1716    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6452   -1.4049    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6604   -3.8303   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2300   -3.3367   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4653   -0.1707   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6462   -1.4041   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6606   -3.8299    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2305   -3.3360    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4284   -0.0061    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4299   -0.0049   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9338   -2.9730   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9338   -2.9727    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1224    0.5896    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1235    0.5905   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6231   -2.3283   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6230   -2.3281    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0021    6.3013    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5786   -2.9471    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3381   -1.7492    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.0307   -1.4081    3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3864   -1.5685   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8012   -2.0052   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1289   -3.1684   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5804   -2.9458   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3400   -1.7478   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0328   -1.4067   -3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3862   -1.5684    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8007   -2.0052    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.1284   -3.1685    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3 14  1  0  0  0  0
-  3 18  1  0  0  0  0
-  3 19  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 21  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 38  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 39  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 12  1  0  0  0  0
-  9 13  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 22  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 23  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 37  1  0  0  0  0
- 14 24  2  0  0  0  0
- 14 26  1  0  0  0  0
- 15 25  2  0  0  0  0
- 15 27  1  0  0  0  0
- 16 28  2  0  0  0  0
- 16 30  1  0  0  0  0
- 17 29  2  0  0  0  0
- 17 31  1  0  0  0  0
- 18 32  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 33  1  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 20 34  1  0  0  0  0
- 20 44  1  0  0  0  0
- 20 45  1  0  0  0  0
- 21 35  1  0  0  0  0
- 21 46  1  0  0  0  0
- 21 47  1  0  0  0  0
- 24 28  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 29  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 30  2  0  0  0  0
- 26 50  1  0  0  0  0
- 27 31  2  0  0  0  0
- 27 51  1  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 32 59  1  0  0  0  0
- 33 60  1  0  0  0  0
- 33 61  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
- 34 64  1  0  0  0  0
- 34 65  1  0  0  0  0
- 35 66  1  0  0  0  0
- 35 67  1  0  0  0  0
- 35 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10434923
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-5
-4
-7
-13
-14
-1
-8
-12
-10
-6
-11
-9
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-44
-1 -0.57
-10 0.09
-11 0.09
-12 -0.15
-13 -0.15
-14 0.1
-15 0.1
-16 0.1
-17 0.1
-18 0.37
-19 0.37
-2 -0.57
-20 0.37
-21 0.37
-22 0.54
-23 0.54
-24 -0.15
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.84
-30 -0.15
-31 -0.15
-36 0.15
-37 0.15
-38 0.4
-39 0.4
-4 -0.84
-48 0.15
-49 0.15
-5 -0.6
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.37
-6 -0.6
-7 -0.49
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-5 7 10 11 22 23 rings
-6 14 16 24 26 28 30 rings
-6 15 17 25 27 29 31 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-17
-
-> <PUBCHEM_CONFORMER_ID>
-009F396B00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-150.0405
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.071
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 18410570690911593573
-10622 236 17751908130635411554
-11062273 23 18195237815665622105
-11297750 10 18334848429046066645
-11991303 11 17682109981347343717
-12107183 9 18342466924636362313
-12645989 146 18411978101146825031
-12788726 201 18261671455156440130
-13248334 5 18051129490794952632
-13540713 4 18266434607826117805
-13631057 29 18261955142315419458
-13690498 29 18187361017812013533
-13692115 27 18343582936510267129
-13785724 45 18341053003347066549
-14347332 77 18337390436195214046
-14400156 188 18115316695297812643
-15021287 119 18342181098799810107
-15064981 194 18124328112527091532
-15538507 32 18337676421003779354
-15927050 60 17692252250015768318
-15968369 26 17682397305737006512
-15980000 95 18411142445617427084
-16087824 20 18122060911061026469
-16990366 60 18262512705911048866
-16991971 28 18341338867733238686
-16992752 21 18410864231226769300
-19246450 95 18269850714314260587
-21049683 271 18187936126401566524
-21781055 127 16413544240744585691
-21796203 349 18120689969555974411
-23559900 14 18192990642169732107
-255183 451 18342173418633134341
-3103668 31 18263077730913922853
-32027 91 18263643030124537003
-4409770 3 18119805812158219333
-44880168 125 17346313753025862342
-4516262 110 17835510902003031797
-504843 32 17758109307322628309
-5219985 9 18410576188469810410
-5470011 282 17168148948927387542
-58083652 198 18408320016896350259
-5912855 24 18118965780757526658
-6697151 62 18266153181010971063
-6700243 42 17843429318436781692
-9555976 147 17906719312566217058
-9962374 69 18200869708019033863
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-683.64
-22.96
-6.39
-1.58
-0.02
-13.29
-0
--36.7
-0
--0.01
-0
-0
--1.57
--0.91
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1472.948
-
-> <PUBCHEM_SHAPE_VOLUME>
-377.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL8271.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL8271.sdf
deleted file mode 100644
index b171dd3707fd4b7fb042a28c02d4945013f2c8de..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL8271.sdf
+++ /dev/null
@@ -1,278 +0,0 @@
-10248155
-  -OEChem-10062122043D
-
- 38 41  0     0  0  0  0  0  0999 V2000
-    1.3571   -1.9260    0.9895 S   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3567   -1.9263   -0.9882 S   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8660    3.6985    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8667    3.6980   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0001    4.1036   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5615    1.9528    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5608    1.9526   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5700   -0.4160    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5699   -0.4162   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1516    0.7827    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1513    0.7824   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9266    3.3439    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9262    3.3437   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9923   -1.7326    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9922   -1.7327   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1590   -1.6193   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1597   -1.6187    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1011   -1.6948    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1006   -1.6952   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4377   -1.4677   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4386   -1.4670    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3796   -1.5432    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3794   -1.5434   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5479   -1.4297   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5484   -1.4293    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0227    0.8151    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0223    0.8146   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0003    5.1176   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3095   -1.6526   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3106   -1.6517    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9892   -1.7808    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9882   -1.7817   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5691   -1.3808   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5705   -1.3796    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2442   -1.5134    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2437   -1.5137   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5435   -1.3121   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5442   -1.3114    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  8  1  0  0  0  0
-  1 14  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 15  1  0  0  0  0
-  3 12  2  0  0  0  0
-  4 13  2  0  0  0  0
-  5 12  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 28  1  0  0  0  0
-  6  7  1  0  0  0  0
-  6 10  2  0  0  0  0
-  6 12  1  0  0  0  0
-  7 11  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8  9  2  0  0  0  0
-  8 10  1  0  0  0  0
-  9 11  1  0  0  0  0
- 10 26  1  0  0  0  0
- 11 27  1  0  0  0  0
- 14 16  2  0  0  0  0
- 14 18  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 19  1  0  0  0  0
- 16 20  1  0  0  0  0
- 16 29  1  0  0  0  0
- 17 21  1  0  0  0  0
- 17 30  1  0  0  0  0
- 18 22  2  0  0  0  0
- 18 31  1  0  0  0  0
- 19 23  2  0  0  0  0
- 19 32  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 33  1  0  0  0  0
- 21 25  2  0  0  0  0
- 21 34  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 35  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 36  1  0  0  0  0
- 24 37  1  0  0  0  0
- 25 38  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10248155
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-2
-4
-9
-14
-16
-3
-18
-13
-12
-11
-7
-1
-17
-8
-6
-15
-10
-5
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-38
-1 -0.2
-10 -0.15
-11 -0.15
-12 0.54
-13 0.54
-14 0.1
-15 0.1
-16 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.2
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-26 0.15
-27 0.15
-28 0.37
-29 0.15
-3 -0.57
-30 0.15
-31 0.15
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.57
-5 -0.49
-6 0.09
-7 0.09
-8 0.1
-9 0.1
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 3 acceptor
-1 4 acceptor
-1 5 donor
-5 5 6 7 12 13 rings
-6 14 16 18 20 22 24 rings
-6 15 17 19 21 23 25 rings
-6 6 7 8 9 10 11 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-009C5FDB00000002
-
-> <PUBCHEM_MMFF94_ENERGY>
-72.9065
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.616
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10764073 3 15334936342486930239
-10794284 68 17836975223082554672
-11421498 54 18040998388792798538
-12516196 113 18409450297406753139
-12553582 1 18410848863064520878
-12788726 201 18260830341514529730
-13009979 54 17917437591999643019
-13590594 115 18411706482581955897
-14347329 18 16299766695940086799
-14347332 77 18196661692409995678
-14739800 52 16628551642968142369
-14950920 106 17976857416910850651
-14955137 171 18339096967898518847
-15042514 8 18194964041453970250
-15081414 286 18265613367329221241
-15420108 30 17626653153172592618
-15664445 248 18201736062935816494
-16992787 43 18192168189991781460
-16994733 274 15574431020335156543
-17492 89 18193837029821537298
-17980427 23 17774735190497171427
-17980427 26 16555350590939239064
-1813 80 18343308071478026350
-20101258 96 18411133606542401156
-20600515 1 17917164869480479503
-20642791 105 18116141169908830478
-21033648 29 17346025680900159531
-21049683 271 18190189055627724020
-21285901 2 18059305266164623182
-21641784 216 18041576740851793326
-22182313 1 18198315451980450760
-22849341 161 18270696341133829203
-23352939 185 18272096023693824218
-23557571 272 18268708316984703326
-23558518 356 17756425954635459250
-23559900 14 18263922323389730147
-23598288 3 18048865312995880946
-23845131 108 17263296028922865145
-283562 15 18262241002137657170
-314173 85 18413673499883064727
-352729 6 17619335520542295019
-4017518 198 17336465711323845564
-4409770 3 18119806915927144141
-469060 322 18338249158649579362
-513202 73 18125452912020258854
-5171179 24 18342163492943055857
-59444896 2 17690053020354554469
-6371380 46 18187364329738661939
-7164475 11 18264210197709540438
-8863177 126 17897457309655093947
-9841814 1 18335690689428122082
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-505.47
-10.6
-4.78
-1.44
-0
-7.89
-0
--12.22
-0
-0
-0
-0
--0.29
-1.11
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1096.706
-
-> <PUBCHEM_SHAPE_VOLUME>
-278.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL82762.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL82762.sdf
deleted file mode 100644
index 63a0efc028124ee015f4c2c21532be76591e235f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL82762.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-44460282
-  -OEChem-10062122043D
-
- 66 70  0     1  0  0  0  0  0999 V2000
-    1.6027   -2.5980   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6958    0.0204   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6812   -0.7364   -4.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6493   -3.2270   -3.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5393   -1.2827   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8088    0.2859    1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7071   -1.0169   -2.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.0265    0.3247    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4783   -2.6766    0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4896    2.4083    1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8725   -3.6282    2.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7746   -1.9154    1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9813    4.7303    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5144    4.7255   -1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8621    3.2414    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4476    0.3778    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4027    2.9233    1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0920   -1.1802   -1.7604 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.6701   -1.5135   -0.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.2272   -0.8994   -2.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.2457   -2.0400   -2.7431 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.7180   -2.3452   -1.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.4148   -1.9468    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2726   -0.7985    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7351   -1.0353    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0399   -0.0795   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6831   -0.1326    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5913    1.1533   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3436    1.1153   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1428   -2.2003    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3750   -1.5879    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0458   -0.4617    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8034    2.3478    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3150    2.3588   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4966   -2.4920    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4483   -1.6246    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1727   -0.4004    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5294    3.5529   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7880    3.5574   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4514   -0.5644    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6429    0.8801    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3916    1.9964    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2003    0.5519    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6703    1.8322    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5134   -2.0148   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1878   -0.6366    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7153    0.0476   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0868   -1.7776   -3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3018   -3.2741   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0526   -2.4146    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0394   -2.7196    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4216   -0.5668   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3395   -3.9110   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4027   -2.8778    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7319    2.3572   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6726    0.8327   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8675   -1.5617    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6424    1.0221    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3085    1.6193    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0771   -4.1062    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8601   -2.7566    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6953    5.4545   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9895    4.5338   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9710    3.1616    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6464   -0.5736    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2588    2.6170    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  1  0  0  0  0
-  1 22  1  0  0  0  0
-  2 18  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3 20  1  0  0  0  0
-  3 52  1  0  0  0  0
-  4 21  1  0  0  0  0
-  4 53  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 24  2  0  0  0  0
-  7 26  2  0  0  0  0
-  8 32  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 31  2  0  0  0  0
- 10 33  1  0  0  0  0
- 10 59  1  0  0  0  0
- 11 35  1  0  0  0  0
- 11 60  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 61  1  0  0  0  0
- 13 38  1  0  0  0  0
- 13 62  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 63  1  0  0  0  0
- 15 42  1  0  0  0  0
- 15 64  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 65  1  0  0  0  0
- 17 44  1  0  0  0  0
- 17 66  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 45  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 46  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 48  1  0  0  0  0
- 22 49  1  0  0  0  0
- 23 24  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 25  1  0  0  0  0
- 25 27  1  0  0  0  0
- 25 30  2  0  0  0  0
- 26 28  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 32  2  0  0  0  0
- 28 29  1  0  0  0  0
- 28 34  2  0  0  0  0
- 29 33  2  0  0  0  0
- 30 35  1  0  0  0  0
- 30 54  1  0  0  0  0
- 31 37  1  0  0  0  0
- 32 36  1  0  0  0  0
- 33 38  1  0  0  0  0
- 34 39  1  0  0  0  0
- 34 55  1  0  0  0  0
- 35 36  2  0  0  0  0
- 37 40  2  0  0  0  0
- 37 41  1  0  0  0  0
- 38 39  2  0  0  0  0
- 40 43  1  0  0  0  0
- 40 57  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 58  1  0  0  0  0
- 42 44  1  0  0  0  0
- 43 44  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44460282
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-53
-75
-114
-86
-45
-81
-29
-90
-72
-107
-57
-52
-43
-49
-74
-65
-18
-4
-19
-68
-33
-80
-103
-59
-112
-110
-28
-21
-42
-47
-115
-10
-46
-102
-23
-116
-48
-113
-25
-118
-26
-38
-92
-85
-15
-44
-101
-96
-30
-91
-119
-34
-5
-104
-82
-64
-14
-77
-58
-55
-61
-67
-76
-79
-35
-41
-71
-20
-109
-37
-56
-3
-40
-16
-93
-95
-7
-66
-8
-24
-17
-117
-108
-63
-87
-36
-70
-27
-88
-31
-60
-9
-54
-13
-106
-73
-32
-89
-51
-39
-99
-100
-12
-111
-84
-69
-120
-98
-78
-50
-94
-105
-2
-22
-97
-6
-11
-62
-83
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-57
-1 -0.56
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 -0.53
-15 -0.53
-16 -0.53
-17 -0.53
-18 0.28
-19 0.28
-2 -0.43
-20 0.28
-21 0.28
-22 0.56
-23 0.06
-24 0.42
-25 0.09
-26 0.63
-28 0.09
-3 -0.68
-30 -0.15
-31 0.63
-32 0.08
-33 0.08
-34 -0.15
-35 0.08
-36 0.08
-37 0.09
-38 0.08
-39 0.08
-4 -0.68
-40 -0.15
-41 -0.15
-42 0.08
-43 0.08
-44 0.08
-5 -0.43
-52 0.4
-53 0.4
-54 0.15
-55 0.15
-56 0.45
-57 0.15
-58 0.15
-59 0.45
-6 -0.57
-60 0.45
-61 0.45
-62 0.45
-63 0.45
-64 0.45
-65 0.45
-66 0.45
-7 -0.57
-8 -0.53
-9 -0.57
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-21
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 14 donor
-1 15 donor
-1 16 donor
-1 17 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 4 donor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 acceptor
-6 1 18 19 20 21 22 rings
-6 25 27 30 32 35 36 rings
-6 28 29 33 34 38 39 rings
-6 37 40 41 42 43 44 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-44
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-4
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-998
-
-> <PUBCHEM_CONFORMER_ID>
-02A668FA00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.9611
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-106.635
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10010297 198 15409234814542892207
-10319926 262 18187650155105760590
-10369192 42 17846222201850130672
-10930396 42 18337663213557448995
-11411753 29 18128836161170271086
-12128747 34 18260263006768257666
-13911987 19 17346876741221784867
-14068700 675 16733263564041082823
-14705955 166 18113894962105778264
-14840074 17 16773802497463995146
-14950920 106 17895461524108595354
-15131766 46 17132111351129167267
-18393751 57 18411702131406038543
-18470217 77 18260265214102353573
-19304152 47 18410004442993144332
-21033648 29 18338239263298195006
-21772528 278 16056890155614320830
-22122407 14 18269821082949801732
-244849 19 18197792006967881198
-27425 322 17835514930434279517
-3552219 110 16986582311908241303
-4144715 1 18262242106170904378
-4756261 7 17689722286555421770
-50009960 94 17537729072557241643
-6034566 193 17703784851670460902
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-805.72
-17.58
-4.81
-3.03
-27.44
-4.61
--2.51
-5.04
-15.64
--4.27
--0.09
-0.11
--1.68
-5.66
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1798.825
-
-> <PUBCHEM_SHAPE_VOLUME>
-419
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL83790.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL83790.sdf
deleted file mode 100644
index 0a47d801a63c64f7e2aabcd100f148678ed14ab4..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL83790.sdf
+++ /dev/null
@@ -1,318 +0,0 @@
-44460583
-  -OEChem-10062122043D
-
- 62 69  0     1  0  0  0  0  0999 V2000
-    0.9815    1.9964    1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7768    1.9108   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0202   -3.0097   -0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4170    1.2269   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7786    0.0936    0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9210    1.4122    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1500    1.7665   -1.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1418   -4.3999   -0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1157    1.4363    1.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
-    2.6357    2.4098   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.0515    2.4972    0.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
-    1.5662    2.8497   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
-    0.3867    3.4011   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5707   -0.5462    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7121    0.0760    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5330   -1.9666    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8386   -0.8079    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6809   -0.9620    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1338    1.3818    2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3041    1.5168    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9709   -2.1799    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5599   -2.8048   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7973   -2.1842   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8747    0.2314    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7060   -4.2645   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0936   -0.9784    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8204   -3.1964   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1127    2.6722    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7128   -3.3674   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2805    0.1704   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5340    2.2952   -3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6059    2.9645   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7860   -2.1684    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1052   -3.3542   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4903    2.5589    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0696    1.3229    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9311    3.3216    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6461    3.1220    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9799    3.6619   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7200    4.3508    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4609    3.6613   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8625    0.6052    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1340    2.3295    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1628    1.2126    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9687    1.2203   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2392   -4.5605   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3605   -4.8826    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6816   -0.0797    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6784    3.6524    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1965   -4.3078   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7638   -0.7819   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6076   -5.2820   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3896    2.8424   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2657    1.4605   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2194    2.9422   -3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4927    2.5127   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9384    3.6034   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1058    3.5591   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8723   -2.1577    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6526   -4.2737   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1067    3.4534    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6519    0.2949   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 32  1  0  0  0  0
-  3 27  2  0  0  0  0
-  4 36  1  0  0  0  0
-  4 62  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 18  1  0  0  0  0
-  6 11  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 20  1  0  0  0  0
-  7 12  1  0  0  0  0
-  7 31  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 38  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 39  1  0  0  0  0
- 13 40  1  0  0  0  0
- 13 41  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 21  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 23  2  0  0  0  0
- 17 24  1  0  0  0  0
- 18 21  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 42  1  0  0  0  0
- 19 43  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 24  2  0  0  0  0
- 20 28  1  0  0  0  0
- 21 29  2  0  0  0  0
- 22 23  1  0  0  0  0
- 22 25  1  0  0  0  0
- 23 27  1  0  0  0  0
- 24 30  1  0  0  0  0
- 25 46  1  0  0  0  0
- 25 47  1  0  0  0  0
- 26 33  1  0  0  0  0
- 26 48  1  0  0  0  0
- 28 35  2  0  0  0  0
- 28 49  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 50  1  0  0  0  0
- 30 36  2  0  0  0  0
- 30 51  1  0  0  0  0
- 31 53  1  0  0  0  0
- 31 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 32 56  1  0  0  0  0
- 32 57  1  0  0  0  0
- 32 58  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 59  1  0  0  0  0
- 34 60  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44460583
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 0.28
-11 0.54
-12 0.27
-14 -0.05
-15 -0.05
-16 -0.01
-17 -0.01
-18 -0.15
-2 -0.56
-20 -0.15
-22 -0.14
-23 0.09
-25 0.44
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 0.27
-32 0.28
-33 -0.15
-34 -0.15
-35 -0.15
-36 0.08
-4 -0.53
-45 0.36
-48 0.15
-49 0.15
-5 -0.04
-50 0.15
-51 0.15
-52 0.37
-59 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.45
-7 -0.9
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 donor
-1 5 cation
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-5 5 14 16 18 21 rings
-5 6 15 17 20 24 rings
-5 8 22 23 25 27 rings
-6 1 9 10 11 12 13 rings
-6 14 15 16 17 22 23 rings
-6 18 21 26 29 33 34 rings
-6 20 24 28 30 35 36 rings
-7 1 5 6 9 11 14 15 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-36
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-02A66A2700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-149.4901
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-87.427
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17543105675552279379
-10940486 97 18409731789747488470
-1100329 8 18411981325739024491
-11227688 84 17620754324566679198
-11513181 2 18201720690641339454
-11582403 64 16556470942085847864
-12422481 6 18115847703748030840
-12788726 201 17831859423111006553
-13140716 1 18341317929667236050
-13402501 40 18196369212993017971
-14117953 113 18050567339651655559
-14178342 30 18124295345429396984
-14790565 3 18125164839883435281
-15439362 3 18409166588846679468
-16112460 7 18272103703639065123
-16728300 4 16958706036726433746
-17492 54 17971217879715545852
-18681886 176 18267017254577959314
-19591789 44 18124593072446330355
-20028762 73 17986943069141238591
-20642791 178 18194697959661641377
-20691752 17 17603575353251168570
-20764821 26 18410852183205602967
-20905425 154 18127138686957407446
-21033648 29 18197762328822844273
-22113638 7 18338515210003181454
-22149856 69 18340217319909843665
-22393880 68 18270130135748197828
-23558518 356 18263354961845636355
-23559900 14 18343293752420935066
-244849 19 17345477175217114400
-25019877 29 17629752384077864438
-3178227 256 18267316326753022227
-335352 9 18341328886144586559
-338550 245 18336265742926125231
-340366 18 18333731299609264853
-350125 39 18411704275042651019
-460360 51 18339378451754807987
-469060 322 17618232710827555018
-484989 97 18411135845170155539
-57527306 92 16516266023847465278
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-697.46
-8.97
-5.87
-1.38
-5.64
-3.74
--0.6
--0.86
-0.05
--1.04
--1.39
--0.96
--1.5
--0.95
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1606.26
-
-> <PUBCHEM_SHAPE_VOLUME>
-357.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL84333.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL84333.sdf
deleted file mode 100644
index 8da33a74b32d4de23aca8181c4a930f830a31013..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL84333.sdf
+++ /dev/null
@@ -1,389 +0,0 @@
-452239
-  -OEChem-10062122043D
-
- 52 54  0     1  0  0  0  0  0999 V2000
-    2.2815    1.0956   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3557    0.4696    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3277    1.4343   -1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6701    5.6147   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0397    4.8161    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9983   -0.7140   -2.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9300   -1.6878    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9918   -0.2351    1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7064   -4.3060    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1220    0.4144    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6664   -2.7872   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6389   -2.9557    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2786   -1.3194    0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0557    1.7051   -1.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1108    0.9035   -1.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -0.1179    0.9653    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
-    1.0259    3.1732   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6192    3.3344    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1117    2.3500    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8033    4.6454    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4562   -0.1960   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7017   -0.7833    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2979   -0.9267   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1784   -0.9244    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1006   -2.2817   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2527   -0.2280   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7268   -1.7961   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9564   -0.1805    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0450   -0.9143    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8929   -2.9681    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3436   -0.3142    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1141   -1.9296   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8651   -2.2844    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9225   -1.1887    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0094    1.7105   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0748   -0.1346   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6869    0.3380    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0183    3.6153   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3110    3.7227   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1389    2.5192    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0690    0.9316   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7870    6.5105    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3397   -2.8116   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4113    0.8364   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0956   -2.3696   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5164    0.4934    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9723    0.7015    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9927   -4.6072   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5504    0.9640    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9556   -3.2122   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2536   -2.3222    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.4958   -1.9662   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 14  1  0  0  0  0
-  1 21  1  0  0  0  0
-  2 16  1  0  0  0  0
-  2 22  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 41  1  0  0  0  0
-  4 20  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 20  2  0  0  0  0
-  6 21  2  0  0  0  0
-  7 22  2  0  0  0  0
-  8 29  1  0  0  0  0
-  8 47  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 48  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 49  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 50  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 51  1  0  0  0  0
- 13 34  1  0  0  0  0
- 13 52  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 35  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 36  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 19  2  0  0  0  0
- 18 20  1  0  0  0  0
- 19 40  1  0  0  0  0
- 21 23  1  0  0  0  0
- 22 24  1  0  0  0  0
- 23 25  2  0  0  0  0
- 23 26  1  0  0  0  0
- 24 27  2  0  0  0  0
- 24 28  1  0  0  0  0
- 25 30  1  0  0  0  0
- 25 43  1  0  0  0  0
- 26 29  2  0  0  0  0
- 26 44  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 45  1  0  0  0  0
- 28 31  2  0  0  0  0
- 28 46  1  0  0  0  0
- 29 33  1  0  0  0  0
- 30 33  2  0  0  0  0
- 31 34  1  0  0  0  0
- 32 34  2  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-452239
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-87
-40
-17
-21
-95
-49
-84
-42
-96
-90
-78
-60
-75
-28
-61
-10
-38
-43
-82
-67
-89
-91
-81
-47
-14
-57
-70
-92
-93
-37
-29
-4
-31
-97
-53
-65
-44
-36
-52
-33
-35
-16
-54
-66
-22
-6
-41
-64
-46
-86
-76
-85
-9
-94
-19
-79
-56
-51
-72
-20
-83
-77
-15
-80
-59
-2
-71
-8
-30
-25
-50
-34
-27
-69
-58
-7
-12
-32
-68
-26
-11
-74
-5
-23
-62
-3
-73
-13
-48
-88
-18
-39
-24
-63
-55
-45
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-47
-1 -0.43
-10 -0.53
-11 -0.53
-12 -0.53
-13 -0.53
-14 0.28
-15 0.28
-16 0.42
-17 0.14
-18 -0.12
-19 -0.29
-2 -0.43
-20 0.71
-21 0.63
-22 0.63
-23 0.09
-24 0.09
-25 -0.15
-26 -0.15
-27 -0.15
-28 -0.15
-29 0.08
-3 -0.68
-30 0.08
-31 0.08
-32 0.08
-33 0.08
-34 0.08
-4 -0.65
-40 0.15
-41 0.4
-42 0.5
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.45
-48 0.45
-49 0.45
-5 -0.57
-50 0.45
-51 0.45
-52 0.45
-6 -0.57
-7 -0.57
-8 -0.53
-9 -0.53
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.8
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 10 donor
-1 11 donor
-1 12 donor
-1 13 donor
-1 3 acceptor
-1 3 donor
-1 4 acceptor
-1 5 acceptor
-1 6 acceptor
-1 7 acceptor
-1 8 donor
-1 9 donor
-3 4 5 20 anion
-6 14 15 16 17 18 19 rings
-6 23 25 26 29 30 33 rings
-6 24 27 28 31 32 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-196
-
-> <PUBCHEM_CONFORMER_ID>
-0006E68F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-95.3817
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.275
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10074138 170 17839462180924590169
-10258939 38 16805596019381333180
-11135609 149 18192125266109114213
-11456790 92 18114755858794529857
-11552529 35 18050002191508499434
-12107183 9 18271257032425173913
-12160290 23 17686654279631052004
-12166972 35 17749392546588265710
-12422481 6 18119824521035117327
-12788726 201 18193864568639194668
-13004483 165 18337953394316342842
-13008946 113 18336269045277272756
-13692114 37 17402903219857790121
-13782708 43 16878810304094348659
-13835254 42 18339928091514661400
-14394314 77 18339365171420153201
-14429115 67 18336551508359523510
-15183329 4 15574713564969972839
-17980427 23 17989487437705117719
-17980427 26 17981599678399696709
-1813 80 18411708668461664463
-18681886 176 16771854248743604677
-19315092 285 17986109841216954223
-21033648 29 16343428297835178427
-21049683 118 16480483813617568080
-21304303 282 17472398972755604021
-23366157 5 18195254549053223197
-23559900 14 16556817176932485837
-2637199 183 10159699097192806406
-345986 75 18115304467171875378
-3886686 26 17114664017505976682
-4058900 60 17690013644120836604
-463206 1 18334016115855111602
-57527452 28 15719937091574918272
-6004065 56 18337105777925473107
-6086070 43 18338503185107492317
-67856867 119 17986394606175361485
-79837 15 17402336975331818616
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-623.4
-13.82
-5.68
-1.87
-14.69
-7.65
-0.46
--16.46
--5.22
--5.07
--1.37
--0.71
-0.33
--2.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1366.678
-
-> <PUBCHEM_SHAPE_VOLUME>
-332.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL86664.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL86664.sdf
deleted file mode 100644
index 07cdc229a578f8577e6b88f801b1f023bf5afb12..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL86664.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-10354294
-  -OEChem-10062122043D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -5.8192    0.2206   -0.0240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9903    1.7618   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0785   -0.3427    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3843   -0.5901    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8791    0.2500   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8418    0.7302   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0008   -0.8110    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3084    0.0482   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3375    1.5059   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3015   -1.6431    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2164    0.9491   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6708   -1.3955    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1284   -0.0976    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8538   -1.1569   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1505    1.0575    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2312   -1.3009   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5145    0.8145    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3574   -1.8233    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9431    2.3928   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9542   -2.6631    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5858    1.9631   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3652   -2.2222    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2583   -1.9741   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7904    2.0099    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7051   -2.2187   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2119    1.5671    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  6  2  0  0  0  0
-  2  9  1  0  0  0  0
-  3 16  2  0  0  0  0
-  3 17  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  7  2  0  0  0  0
-  4 10  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  1  0  0  0  0
-  5  9  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7 18  1  0  0  0  0
-  8 14  2  0  0  0  0
-  8 15  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 12  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 13  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 23  1  0  0  0  0
- 15 17  2  0  0  0  0
- 15 24  1  0  0  0  0
- 16 25  1  0  0  0  0
- 17 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-10354294
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-23
-1 -0.18
-10 -0.15
-11 -0.15
-12 -0.15
-13 0.18
-14 -0.15
-15 -0.15
-16 0.16
-17 0.16
-18 0.15
-19 0.15
-2 -0.62
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-3 -0.62
-6 0.31
-7 -0.15
-9 0.16
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-5
-1 2 acceptor
-1 3 acceptor
-6 2 4 5 6 7 9 rings
-6 3 8 14 15 16 17 rings
-6 4 6 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-17
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009DFE7600000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-55.4836
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-25.403
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11132069 177 18335420179455093921
-11401426 45 18409445899607388815
-12032990 46 18409452496234056787
-12236239 1 16950281801713255530
-13288520 33 18410577270812066671
-13296908 3 18411138047796911678
-13533116 47 17274825709925955758
-13675066 3 18334860558180454955
-13862211 1 18408036308547428867
-14115302 16 17676778650884062927
-14386348 63 18411702084092287302
-15042514 8 18263369251950831771
-15099037 51 18407477769672827903
-15196674 1 18410293652868240739
-15219456 202 18343300366622708030
-15375358 24 18412545422385280278
-15536298 74 18413389851921323520
-17804303 29 18410577314109944601
-1813 80 17385726902199534172
-18186145 218 17023179478522146286
-18522853 276 18411983563622434577
-19141452 34 18343584075109396599
-200 152 17703787020486513727
-20279233 1 18342182167244314438
-20374829 77 18407757036377160211
-20510252 161 18270680866082110905
-20645477 70 18060139791363611382
-21029758 11 18342172276341021537
-21267235 1 18409176506036344523
-21279426 13 18193554463631918173
-2215653 11 18343301440095604559
-22485316 2 18413106177657801614
-23175994 123 17632863027079011201
-23402539 116 18271801333324244303
-23557571 272 18410296865509371684
-23559900 14 18411697720875123432
-26918003 58 18272932730288241186
-2871803 45 18335138661734737450
-3004659 81 18187930534997679462
-335352 9 18408886235504448389
-34934 24 18410005559199532739
-3545911 37 18411138038927298286
-42 15 18410294713772629134
-4214541 1 18411700954542353113
-4463277 17 18408605851301925821
-474 4 16516543260166377220
-5104073 3 18411419531126129074
-5374978 207 18410568483804786448
-542803 24 16298387963412350534
-69090 78 18344142600734780575
-7364860 26 18266180728462300220
-77779 3 18412546513638977482
-8809292 202 18260834833886453059
-9709674 26 18411425016116421958
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-341.76
-10.91
-1.62
-0.67
-0.62
-0.03
-0
-1.01
-0.31
-0.02
--0.04
--0.11
-0.01
-0.58
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-756.83
-
-> <PUBCHEM_SHAPE_VOLUME>
-183.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL86755.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL86755.sdf
deleted file mode 100644
index e0d67a2a68f7a9825e73e5a1b5da25518da6eb90..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL86755.sdf
+++ /dev/null
@@ -1,228 +0,0 @@
-5908088
-  -OEChem-10062122043D
-
- 26 28  0     0  0  0  0  0  0999 V2000
-   -1.0851    1.9597   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2732    1.8321    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9190   -0.5351    1.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5575   -0.4494   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1301   -0.1494   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2055    0.7885    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0362    1.3424   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8974   -0.9994   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2831   -1.6256   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3245   -0.6293   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5814    0.9020    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6787   -1.5336   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3214   -0.2820    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1499   -0.3646   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2235   -0.1844    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3953   -0.0718   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5297    2.8117    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7052   -2.0700   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7992   -2.5952   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0750    1.8663    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2771   -2.4409   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4070   -0.2393    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5053   -0.6876    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9310   -0.3673   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9111   -0.0465    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3171    0.1930   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  2  0  0  0  0
-  2  6  1  0  0  0  0
-  2  7  1  0  0  0  0
-  2 17  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 23  1  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  2  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  2  0  0  0  0
-  6 11  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 18  1  0  0  0  0
-  9 12  1  0  0  0  0
-  9 19  1  0  0  0  0
- 10 14  2  0  0  0  0
- 11 13  1  0  0  0  0
- 11 20  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 21  1  0  0  0  0
- 13 22  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 24  1  0  0  0  0
- 15 16  2  0  0  0  0
- 15 25  1  0  0  0  0
- 16 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-5908088
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-26
-1 -0.57
-10 -0.2
-11 -0.15
-12 -0.15
-13 -0.15
-14 -0.15
-15 -0.3
-16 -0.15
-17 0.37
-18 0.15
-19 0.15
-2 -0.55
-20 0.15
-21 0.15
-22 0.15
-23 0.27
-24 0.15
-25 0.15
-26 0.15
-3 0.03
-4 0.03
-5 -0.01
-6 0.12
-7 0.62
-8 -0.11
-9 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 acceptor
-1 2 donor
-1 3 cation
-1 3 donor
-5 2 4 5 6 7 rings
-5 3 10 14 15 16 rings
-6 4 6 9 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-16
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-005A267800000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-51.959
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.609
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10130415 120 18410572894235084850
-10618630 7 18408886217786521700
-11132069 177 18342448275075868866
-11401426 45 18343013410856271004
-11471102 20 18409726283403950030
-11578080 2 17487586729023427513
-12032990 46 18335143085186834602
-12236239 1 17775567555122381375
-124424 183 18260265261425549551
-12670546 56 17561360677675378473
-13140716 1 18122620815280066160
-13221675 6 18411418423167120494
-13296908 3 18186802495584998915
-13571099 22 18409726279056254679
-13675066 3 18261392277807572409
-13760787 5 18410856576835522268
-14115302 16 17676779737600667438
-14144814 61 18343023293644772859
-14251717 144 18341890801121581350
-14252887 29 18272941500849135070
-14289901 80 14979959198142880055
-14576447 43 18057590165511380927
-15196674 1 18410855425821359365
-15309172 13 18272371975126703935
-15375358 24 18260264170176880418
-15375462 189 18272932730198479450
-15653759 3 17385723621192555611
-15848700 24 18412818092794877428
-16945 1 18411135883186167996
-18186145 218 17458340840552131135
-200 152 18202275892626115029
-20279233 1 17967813859945135651
-20281475 54 18342174487858580966
-20645477 70 18410851036386284910
-20871998 22 18199756847326433414
-21267235 1 18411427180853532278
-21501502 16 18267587914382609952
-21501925 9 18409721834224019842
-22094290 60 16081084875003224319
-23175994 123 18187087247911861437
-23184049 59 18343024397514749423
-23402539 116 18343011186063335399
-23402655 69 18413103948574946069
-23559900 14 18186238420883084490
-26918003 58 18113616789668774058
-2748010 2 18267576914971339140
-2871803 45 18334293124471294902
-34934 24 18340197592064482774
-4990 188 12540692592056019738
-5104073 3 18338794495131829080
-7364860 26 18341611585598524048
-77492 1 17704074027391709639
-83771 10 18413106139161150092
-8809292 202 18113904895985507451
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-313.44
-8.44
-1.62
-0.81
-2.35
-0.41
-0
--1.69
--0.22
--1.06
-0.01
-0.7
--0.08
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-705.312
-
-> <PUBCHEM_SHAPE_VOLUME>
-167.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL86771.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL86771.sdf
deleted file mode 100644
index 1d0266e8b76e0c71a8b9087ee5def40ee087285e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL86771.sdf
+++ /dev/null
@@ -1,222 +0,0 @@
-31420
-  -OEChem-10062122043D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -0.3205    2.6714   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3205   -2.6713    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2858    2.8080    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2856   -2.8081   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9923    0.6982    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9924   -0.6982   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5538    0.6982    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5538   -0.6981    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2807    1.4475    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2807   -1.4474    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2058    1.3964    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2057   -1.3965   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4128    0.6967   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4128   -0.6968   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7673    1.3965    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7673   -1.3965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9744    0.6967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9743   -0.6967   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3639    1.2239   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3638   -1.2240   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7970    2.4828    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7969   -2.4827   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9155    1.2390   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9155   -1.2391   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1902    3.2615    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4494    3.3740    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1899   -3.2617   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4491   -3.3740   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  2  0  0  0  0
-  2 10  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 25  1  0  0  0  0
-  3 26  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 27  1  0  0  0  0
-  4 28  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  9  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 10  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 15  2  0  0  0  0
-  8 10  1  0  0  0  0
-  8 16  2  0  0  0  0
- 11 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 21  1  0  0  0  0
- 16 18  1  0  0  0  0
- 16 22  1  0  0  0  0
- 17 18  2  0  0  0  0
- 17 23  1  0  0  0  0
- 18 24  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-31420
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-28
-1 -0.57
-10 0.4
-11 0.1
-12 0.1
-13 -0.15
-14 -0.15
-15 -0.15
-16 -0.15
-17 -0.15
-18 -0.15
-19 0.15
-2 -0.57
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.4
-26 0.4
-27 0.4
-28 0.4
-3 -0.9
-4 -0.9
-5 0.09
-6 0.09
-7 0.09
-8 0.09
-9 0.4
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-0
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-6 5 6 11 12 13 14 rings
-6 5 6 7 8 9 10 rings
-6 7 8 15 16 17 18 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-6
-
-> <PUBCHEM_CONFORMER_ID>
-00007ABC00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-81.0196
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.711
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17906171750347064163
-10608611 8 18408882940848021453
-10616163 171 18267306606524794335
-10967382 1 18410575076120701542
-10980938 120 18410012169122202034
-11132069 177 18412256237989460337
-11471102 20 18410570686637666996
-12553582 1 18122347873976422731
-13140716 1 18410576141494059513
-13221675 6 18410856559692680054
-13380535 76 18337952393346636114
-138480 1 18338517413785290022
-13897977 150 18410290315662860037
-14790565 3 18338529650084715812
-15196674 1 18410573985151451137
-15442244 35 18195810669575646619
-15536298 74 18343301470202462722
-16945 1 18410573985489035268
-18186145 218 18342463616551305149
-193761 8 17834394514662025249
-19591789 44 18338802341525673854
-200 152 18131059455665372533
-20510252 161 18272370862550858961
-20559304 39 18409448051359721306
-20645477 70 18410286987458929183
-21267235 1 18411146835136754791
-21501502 16 18410856551097334241
-221490 88 18336554888203055042
-2334 1 18410856594215792773
-23402539 116 18343010103921597782
-23463225 33 18409730642663893045
-23559900 14 18341045225530246802
-238 59 17830127473501990725
-2748010 2 18410011039688176061
-335352 9 17978228257994734045
-34934 24 18411692184277033527
-5104073 3 18410573985177832385
-53812653 166 18342454876176904344
-7364860 26 18413107260348002944
-8809292 202 18261116261539350211
-9709674 26 18410860979272530623
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-348.73
-6.2
-2.84
-0.6
-2.36
-0
-0
-0
-0
--1.26
-0
-0.02
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-792.462
-
-> <PUBCHEM_SHAPE_VOLUME>
-180.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL87084.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL87084.sdf
deleted file mode 100644
index f43d38808a5115c7ad436c239c415311c93f08c9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL87084.sdf
+++ /dev/null
@@ -1,230 +0,0 @@
-135469328
-  -OEChem-10062122043D
-
- 28 30  0     0  0  0  0  0  0999 V2000
-   -4.4534   -2.0160    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1994    0.6448   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6303    1.9527   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2848   -0.5476    0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1781   -0.3793    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1358    0.3164   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5479    0.9737   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1880   -0.6903    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5486    0.0218   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1624   -1.3756    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9051    1.2819   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6779    1.6104   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5125   -1.0389    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.8840    0.2917   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0174   -1.2002   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4465    0.9594    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3821   -1.4340   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7921    0.6291    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4786   -1.7292    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8686   -2.4173    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2075    2.3220   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3405    2.4614   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3745   -1.9636   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1446    1.9197    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7995   -2.3686   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5328    1.3230    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0086   -2.8758    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2670    1.6091   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1 27  1  0  0  0  0
-  2 14  1  0  0  0  0
-  2 28  1  0  0  0  0
-  3  7  2  0  0  0  0
-  3 12  1  0  0  0  0
-  4 17  2  0  0  0  0
-  4 18  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5  8  2  0  0  0  0
-  5 10  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6  9  1  0  0  0  0
-  6 12  2  0  0  0  0
-  7 11  1  0  0  0  0
-  8 19  1  0  0  0  0
-  9 15  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 13  2  0  0  0  0
- 10 20  1  0  0  0  0
- 11 14  2  0  0  0  0
- 11 21  1  0  0  0  0
- 12 22  1  0  0  0  0
- 13 14  1  0  0  0  0
- 15 17  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 18  2  0  0  0  0
- 16 24  1  0  0  0  0
- 17 25  1  0  0  0  0
- 18 26  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-135469328
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-25
-1 -0.53
-10 -0.15
-11 -0.15
-12 0.16
-13 0.08
-14 0.08
-15 -0.15
-16 -0.15
-17 0.16
-18 0.16
-19 0.15
-2 -0.53
-20 0.15
-21 0.15
-22 0.15
-23 0.15
-24 0.15
-25 0.15
-26 0.15
-27 0.45
-28 0.45
-3 -0.62
-4 -0.62
-7 0.31
-8 -0.15
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-7
-1 1 donor
-1 2 donor
-1 3 acceptor
-1 4 acceptor
-6 3 5 6 7 8 12 rings
-6 4 9 15 16 17 18 rings
-6 5 7 10 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-18
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
--1
-
-> <PUBCHEM_CONFORMER_ID>
-0813191000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-59.4089
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-35.557
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 18270948142988503336
-11132069 177 18408040706192824909
-11401426 45 18408601461618340101
-12032990 46 18410295821610388941
-12236239 1 17240202118947617760
-13214271 11 18342173371551965743
-13288520 33 18410295800156651582
-13296908 3 18411419509904460270
-13583140 156 14836115542500542679
-13675066 3 18412543244836549400
-13862211 1 18408317800345429563
-14115302 16 17531538658276254398
-14386348 63 18412827971203827422
-15196674 1 18410293635456172047
-15375358 24 18413108359617278046
-15536298 74 18413670218849284296
-17804303 29 18411703209626932849
-1813 80 17530685415883720348
-18186145 218 16877941680458074748
-18785283 64 17914317229481769576
-19141452 34 18343865537137810895
-200 152 17775562039967473013
-20279233 1 18343025479978272878
-20374829 77 18408039598117662330
-20510252 161 18270961232809611616
-20645477 70 17988644039293534990
-21029758 11 18342452638731376401
-21267235 1 18409175419362152363
-221490 88 18190468335860289449
-22485316 2 18411417306428111758
-22854114 59 17917990598839386674
-2297311 6 18342187643870851532
-23175994 123 17489590051877482297
-23402539 116 18410287021275303103
-23557571 272 18341055103776069636
-23559900 14 18411698777584511376
-239999 70 18272375257230752502
-26918003 58 18273493459785671000
-2871803 45 18335419033005060334
-3004659 81 18188212005769093622
-335352 9 18409167701996914389
-34934 24 18335976485358008355
-3545911 37 18410856538170234348
-42 15 18410856559972176934
-4214541 1 18411700958805632912
-474 4 16589162708946379692
-5104073 3 18412544318620572282
-5374978 207 18410849946054902736
-542803 24 16950285109223195462
-67856867 119 18115311219224766948
-69090 78 18272365369371927222
-7364860 26 18194403526863628420
-77779 3 18412545401289933576
-9709674 26 18410580595417940710
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-348.73
-10.66
-1.78
-0.66
-2.36
-0.05
-0
-2.4
--0.52
--0.64
-0.06
-0.19
-0.01
-0.65
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-785.608
-
-> <PUBCHEM_SHAPE_VOLUME>
-182.5
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL93559.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL93559.sdf
deleted file mode 100644
index ed4a75c57ef592ca5a790b28455e96135160484e..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL93559.sdf
+++ /dev/null
@@ -1,444 +0,0 @@
-44328782
-  -OEChem-10062122043D
-
- 63 66  0     1  0  0  0  0  0999 V2000
-    0.5804   -3.3188    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9721   -3.1447   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1930    2.3564    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1536   -0.5207    0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3844    0.5874    1.7718 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5078   -0.3077    0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7960   -3.6319    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3060    0.3916    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4058    0.2584    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9635    0.5008    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1635    1.5799    2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1951   -0.7966    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5864    1.3803    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0636   -1.4828    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3503   -1.4288    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1603   -0.2317   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8774    0.1090   -0.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
-    6.1044    0.9036   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0955    1.7756   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8744    1.0456   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4725    0.2047   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6828   -2.9091    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8460   -2.8213    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1364    1.1512    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0079   -0.0879   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4463    1.2900    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4403    3.0986   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.7645    2.6073   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7786    3.4993   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0753    0.9486   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5880   -1.3941   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7229    0.6790   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2357   -1.6639   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3031   -0.6273   -2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4003   -0.2853    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9140   -0.3782    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9649    1.0956    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4396    1.1028    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1874    2.1071    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6245    2.2238    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7317   -1.3706    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1872   -1.3610    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0655    2.3550    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5750    0.8680    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4578    0.4443    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6765   -0.9011    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3815   -0.4200    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.0034   -1.1276    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8974    1.4230   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6993    1.2023   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0716   -0.4945   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8363   -4.6448    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2145    0.5962    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6819    3.8043   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.8433   -0.2719   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5874    0.2416    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7977    2.9397   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0504    4.5186   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3859    1.9729   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3048   -2.2103   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9967    1.4859   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9083   -2.6811   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2497   -0.8376   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 23  2  0  0  0  0
-  3 24  2  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 45  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 47  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 48  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 55  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 36  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 39  1  0  0  0  0
- 11 40  1  0  0  0  0
- 12 41  1  0  0  0  0
- 12 42  1  0  0  0  0
- 13 43  1  0  0  0  0
- 13 44  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 22  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 23  1  0  0  0  0
- 16 20  2  0  0  0  0
- 17 21  1  0  0  0  0
- 17 24  1  0  0  0  0
- 17 46  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 27  2  0  0  0  0
- 20 49  1  0  0  0  0
- 21 25  1  0  0  0  0
- 21 50  1  0  0  0  0
- 21 51  1  0  0  0  0
- 25 30  2  0  0  0  0
- 25 31  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 53  1  0  0  0  0
- 27 29  1  0  0  0  0
- 27 54  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 57  1  0  0  0  0
- 29 58  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  2  0  0  0  0
- 31 60  1  0  0  0  0
- 32 34  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 34  1  0  0  0  0
- 33 62  1  0  0  0  0
- 34 63  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328782
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-76
-78
-109
-72
-104
-75
-85
-68
-65
-139
-10
-53
-126
-114
-95
-132
-59
-142
-61
-67
-70
-62
-141
-64
-137
-38
-45
-31
-5
-8
-128
-124
-121
-91
-123
-22
-14
-81
-94
-112
-113
-89
-84
-122
-49
-100
-19
-136
-102
-9
-58
-36
-93
-63
-134
-119
-41
-18
-34
-110
-125
-131
-57
-116
-86
-29
-77
-25
-74
-98
-103
-52
-33
-73
-111
-27
-28
-130
-40
-120
-16
-24
-43
-66
-17
-23
-71
-138
-115
-21
-37
-88
-4
-46
-50
-127
-101
-35
-39
-117
-56
-83
-108
-92
-96
-107
-135
-79
-140
-42
-90
-99
-106
-13
-129
-82
-30
-48
-97
-80
-6
-118
-60
-47
-44
-32
-54
-11
-51
-2
-15
-69
-7
-87
-20
-26
-12
-55
-133
-105
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-46
-1 -0.57
-12 0.37
-13 0.3
-14 0.11
-15 0.06
-16 -0.2
-17 0.33
-18 -0.15
-2 -0.57
-20 -0.15
-21 0.14
-22 0.62
-23 0.62
-24 0.57
-25 -0.14
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-4 -0.87
-45 0.4
-47 0.37
-48 0.27
-49 0.15
-5 -0.73
-52 0.37
-53 0.15
-54 0.15
-55 0.36
-56 0.36
-57 0.15
-58 0.15
-59 0.15
-6 0.03
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-7 -0.49
-8 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-12.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 cation
-1 8 donor
-5 6 16 18 19 20 rings
-5 7 14 15 22 23 rings
-6 18 19 26 27 28 29 rings
-6 25 30 31 32 33 34 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02A4674E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-58.9616
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.215
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11200772 71 17917710227421370839
-11273773 42 18272939344685868792
-11297010 23 18271821112260689478
-11479125 193 18334571343403950225
-12144603 126 18131360679208302553
-12788726 201 17489867133361319419
-13627175 23 18343585123118340102
-13751561 76 17240197708200801840
-14202776 33 17917154901579115857
-14289278 72 13912598330420187802
-14415360 78 18194681703849099624
-14767858 380 18202003235022344696
-14904385 31 17749115516897347660
-15183329 4 17489868254379263301
-15320295 44 18343295951164616063
-15328829 1 18131355223771589213
-15406563 185 15985095328087239167
-15684393 108 18342736317722551247
-15685185 35 18267589194257042608
-21033648 29 16950286221778318570
-21779490 71 18187087286092554724
-21792961 116 13398363365308203412
-23522609 53 18059863839872864737
-25269216 80 16988283195580643844
-44249763 50 17095528413736398219
-5911458 16 18201722868279175333
-6608658 132 17632026260007503521
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-657.19
-23.15
-3.68
-2.28
-2.78
-1.89
--0.04
--17.11
-4.29
-7.54
--0.23
--5.06
--0.32
--3.73
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1415.671
-
-> <PUBCHEM_SHAPE_VOLUME>
-361.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL94678.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL94678.sdf
deleted file mode 100644
index 921ccfdfd1b4ba74e24995ed2ce3edfe02ad5a0f..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL94678.sdf
+++ /dev/null
@@ -1,301 +0,0 @@
-9912410
-  -OEChem-10062122043D
-
- 56 63  0     1  0  0  0  0  0999 V2000
-   -0.8193    1.9563    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1814    3.1829    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4404    1.4902   -0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5679    0.8911   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8687   -2.0959   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3611   -0.0780    0.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0062    1.7072    0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2880   -3.8224   -0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.9014    1.2144    1.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -2.3511    2.1143   -0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
-   -0.1096    2.5706    0.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -1.0498    2.7192   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0703   -0.5016    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0677    0.3469    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2170   -1.9038    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3311   -0.3175    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9082    1.0979    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0706   -1.2786    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3280    2.0746    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1639   -2.3672    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4431   -2.5323   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5427   -1.6888   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1398    0.9088   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1016    1.4239   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8570   -3.9531   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4605   -1.5227    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7301   -2.5046   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8872    3.3665    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6981   -3.6740    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5249    1.1128   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9443   -2.8250    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0751   -3.8917    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2561    3.5119   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0666    2.4004   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2797    0.8673   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2568    3.5383    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1557    3.7806   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6406    2.2281   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9948    2.0488    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9125    0.8317    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5779    0.3590    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3219    3.7916   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6647   -4.5680    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4234   -4.3946   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1802   -0.7204    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2695    4.2516    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0344   -4.5234   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1958    0.2722   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9071   -4.6114   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0171   -2.9994    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4643   -4.8994    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6888    4.5075   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1317    2.5275   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2069    1.4032   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3120    0.9201   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0070   -0.1845   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  9  1  0  0  0  0
-  1 11  1  0  0  0  0
-  2 10  1  0  0  0  0
-  2 42  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 35  1  0  0  0  0
-  4 24  2  0  0  0  0
-  5 27  2  0  0  0  0
-  6  9  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 18  1  0  0  0  0
-  7 11  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 19  1  0  0  0  0
-  8 25  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 49  1  0  0  0  0
-  9 10  1  0  0  0  0
-  9 17  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 24  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 12 38  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 15  1  0  0  0  0
- 14 16  1  0  0  0  0
- 15 20  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 22  2  0  0  0  0
- 16 23  1  0  0  0  0
- 17 39  1  0  0  0  0
- 17 40  1  0  0  0  0
- 17 41  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 26  2  0  0  0  0
- 19 23  1  0  0  0  0
- 19 28  2  0  0  0  0
- 20 29  2  0  0  0  0
- 21 22  1  0  0  0  0
- 21 25  1  0  0  0  0
- 22 27  1  0  0  0  0
- 23 30  2  0  0  0  0
- 25 43  1  0  0  0  0
- 25 44  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 45  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 46  1  0  0  0  0
- 29 32  1  0  0  0  0
- 29 47  1  0  0  0  0
- 30 34  1  0  0  0  0
- 30 48  1  0  0  0  0
- 31 32  2  0  0  0  0
- 31 50  1  0  0  0  0
- 32 51  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 52  1  0  0  0  0
- 34 53  1  0  0  0  0
- 35 54  1  0  0  0  0
- 35 55  1  0  0  0  0
- 35 56  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9912410
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-41
-1 -0.56
-10 0.34
-11 0.54
-13 -0.05
-14 -0.05
-15 -0.01
-16 -0.01
-18 -0.15
-19 -0.15
-2 -0.68
-21 -0.14
-22 0.09
-24 0.66
-25 0.44
-26 -0.15
-27 0.54
-28 -0.15
-29 -0.15
-3 -0.43
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 0.28
-4 -0.57
-42 0.4
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-49 0.37
-5 -0.57
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-6 -0.04
-7 -0.04
-8 -0.73
-9 0.54
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 2 donor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 8 donor
-5 1 9 10 11 12 rings
-5 6 13 15 18 20 rings
-5 7 14 16 19 23 rings
-5 8 21 22 25 27 rings
-6 13 14 15 16 21 22 rings
-6 18 20 26 29 31 32 rings
-6 19 23 28 30 33 34 rings
-7 1 6 7 9 11 13 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-3
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-0097405A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-142.8478
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-82.991
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10190108 129 17904802042315771338
-10290309 65 17980194511720287096
-10930396 42 17614805585157103466
-1100329 8 18267028241383760178
-11513181 2 18202002135690422647
-11578080 2 18040711472113064334
-12553582 1 17979648840298770258
-13140716 1 18339379477766584922
-13402501 40 17978511158684464715
-13911987 19 17760088814535034758
-140371 6 18269554932079267234
-14223421 5 18410298050862166842
-14790565 3 17835252511599512368
-14955137 171 17475263217724959010
-15324884 4 16823597472912125555
-15439362 3 18337384920962165420
-15484559 13 17470702444242063223
-16728300 4 17827320523854436106
-19591789 44 17691408928908035994
-20739085 24 17181396101278561411
-20764821 26 18410013217194696014
-20775438 99 17981283985845871839
-22182313 1 18113910350915850001
-22393880 68 18339655511657768670
-23559900 14 18412257316558995178
-23566358 2 18411985788294272206
-27425 322 16805597088564386965
-283562 15 18124603238786803506
-3027735 51 18195809793402292110
-3178227 256 17907031586321111201
-3380486 145 18263379130127095393
-350125 39 18410586079885215722
-469060 322 18045794634738243273
-484989 97 18335421249609384663
-50150288 127 17058680450194441393
-57527358 35 15868521862208536372
-57527585 103 17460902801466456530
-59755656 215 18338802350120695062
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-675.99
-9.03
-5.73
-1.2
-2.98
-3.38
-0.07
--2.17
-2.44
-1.15
-0.31
--1.58
--0.8
-1.05
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1579.962
-
-> <PUBCHEM_SHAPE_VOLUME>
-342.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL95539.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL95539.sdf
deleted file mode 100644
index 36a1cdddc51fd81661d2459e3b51a843d109fe1b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL95539.sdf
+++ /dev/null
@@ -1,347 +0,0 @@
-44328786
-  -OEChem-10062122043D
-
- 64 70  0     0  0  0  0  0  0999 V2000
-    6.8494    1.7444   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5361    1.4141   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.5366    2.1744    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.0626    0.4658    0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0852   -1.2602    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4272    1.5060    0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0113   -0.5969   -0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2393   -0.7967   -0.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7871   -1.2959   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3092   -0.7132    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4915   -1.5039    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7978   -1.0549   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4815    0.6724    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8226    1.1402   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9516    0.3344   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8049   -2.7947    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3969   -2.6124    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1155   -1.7295   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4664    2.5670    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2393   -0.7251    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0546    2.7383    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3638    0.6331   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2949   -4.1212    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5280   -3.7050    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8908   -0.2531   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2462    3.7421   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4669    4.0106    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4195   -5.2027    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0586   -4.9955    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6499    5.0058   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2814    5.1360    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3142    0.2307   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6442   -0.7165   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5192   -1.7706   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4130    0.4320   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.7345    0.0450   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9868   -2.1012   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.8761    0.8631    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.5951    3.0941    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4109   -2.3094    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1544   -2.3313   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2427   -0.0002    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8699   -1.5199    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4470    1.3824    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0119   -0.6908   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3550   -4.3089   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5403   -3.5809    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3412    0.5429   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9072   -1.0829   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3188    3.6828   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3974    4.1223    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8095   -6.2162    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3953   -5.8506    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2672    5.8948   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8373    6.1265    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8969   -1.7303   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3427   -2.8119   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0500    1.4344    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.4779   -2.0760    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.6347   -1.7037   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7181   -3.1332   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1539    4.0797    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.1257    2.7838    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -9.2822    3.1550   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 32  2  0  0  0  0
-  3 38  1  0  0  0  0
-  3 39  1  0  0  0  0
-  4 38  2  0  0  0  0
-  5 10  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 20  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 18  1  0  0  0  0
-  7 22  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 32  1  0  0  0  0
-  8 33  1  0  0  0  0
-  8 56  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 36  1  0  0  0  0
-  9 37  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 13  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 16  1  0  0  0  0
- 12 15  1  0  0  0  0
- 12 18  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  2  0  0  0  0
- 14 19  1  0  0  0  0
- 15 22  1  0  0  0  0
- 16 17  1  0  0  0  0
- 16 23  2  0  0  0  0
- 17 24  2  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 26  2  0  0  0  0
- 20 25  1  0  0  0  0
- 20 42  1  0  0  0  0
- 20 43  1  0  0  0  0
- 21 27  2  0  0  0  0
- 23 28  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 29  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 32  1  0  0  0  0
- 25 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 26 30  1  0  0  0  0
- 26 50  1  0  0  0  0
- 27 31  1  0  0  0  0
- 27 51  1  0  0  0  0
- 28 29  2  0  0  0  0
- 28 52  1  0  0  0  0
- 29 53  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 54  1  0  0  0  0
- 31 55  1  0  0  0  0
- 33 34  2  0  0  0  0
- 33 35  1  0  0  0  0
- 34 57  1  0  0  0  0
- 35 36  2  0  0  0  0
- 35 58  1  0  0  0  0
- 36 38  1  0  0  0  0
- 37 59  1  0  0  0  0
- 37 60  1  0  0  0  0
- 37 61  1  0  0  0  0
- 39 62  1  0  0  0  0
- 39 63  1  0  0  0  0
- 39 64  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328786
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-6
-14
-9
-4
-23
-20
-15
-1
-18
-17
-5
-25
-10
-13
-7
-19
-11
-16
-21
-12
-2
-8
-22
-24
-3
-26
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-50
-1 -0.57
-10 -0.05
-11 -0.01
-12 -0.14
-13 -0.05
-14 -0.01
-15 0.09
-17 -0.15
-18 0.44
-2 -0.57
-20 0.26
-21 -0.15
-22 0.54
-23 -0.15
-24 -0.15
-25 0.06
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.43
-30 -0.15
-31 -0.15
-32 0.57
-33 0.06
-34 -0.3
-35 -0.15
-36 -0.24
-37 0.26
-38 0.81
-39 0.28
-4 -0.57
-44 0.27
-45 0.37
-46 0.15
-47 0.15
-5 -0.04
-50 0.15
-51 0.15
-52 0.15
-53 0.15
-54 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-6 -0.05
-7 -0.73
-8 -0.49
-9 0.05
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-16
-1 1 acceptor
-1 2 acceptor
-1 4 acceptor
-1 5 cation
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 donor
-1 9 cation
-5 5 10 11 16 17 rings
-5 6 13 14 19 21 rings
-5 7 12 15 18 22 rings
-5 9 33 34 35 36 rings
-6 10 11 12 13 14 15 rings
-6 16 17 23 24 28 29 rings
-6 19 21 26 27 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-39
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02A4675200000006
-
-> <PUBCHEM_MMFF94_ENERGY>
-132.4686
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-81.665
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10165383 225 18186523237475960854
-10411042 1 17977664204784441362
-10580692 12 18411699881855596413
-10675989 125 18411417340846113080
-11456790 92 18187362108391133912
-11621639 336 18197219152809461680
-13165053 371 18343294843532903024
-1361 2 18337388348039131579
-13785724 45 18055076450149906247
-14790565 3 18194681703389578967
-14849402 71 18336829783263695893
-15276724 80 18264483997927528461
-15320467 1 18410290306867080205
-15328829 1 17775569732385860187
-15400415 2 18121496019280941589
-15439362 3 18195243558580520592
-15448158 6 18267866073191589156
-15483637 11 17833269006040909362
-15484559 13 18341621421437713910
-15773879 134 18340197605334624357
-15890870 6 18335144220049763606
-15927050 60 17979916343577873878
-16087824 20 18410857647095086876
-17899979 129 18336833086083022889
-19427546 62 18193273211729807842
-20028762 73 18343865520052776782
-22311459 1 18409446981443301194
-22899556 105 18052834546574634334
-24771293 8 18057019498171563648
-255183 451 18056765317090228614
-3178227 256 18408602569799192754
-335352 9 18409172130614715606
-335507 130 18343301509680718687
-4073 2 18261116279553195539
-5776283 40 18264214776218082988
-99344 41 18340201990042669105
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-754.22
-22.39
-6.96
-0.73
-57.77
-0.67
-0
-7.62
-1.43
--8.56
--1.19
-0.19
--0.06
--1.41
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1713.04
-
-> <PUBCHEM_SHAPE_VOLUME>
-395.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL95692.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL95692.sdf
deleted file mode 100644
index cb43f2b5a70b82f3f11eca1a24d91fe1dbaa0766..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL95692.sdf
+++ /dev/null
@@ -1,296 +0,0 @@
-9863367
-  -OEChem-10062122043D
-
- 46 49  0     0  0  0  0  0  0999 V2000
-   -6.2554   -0.4720   -0.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0616    3.9697    0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3682   -1.2531    0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6462   -1.0154    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2679   -2.6689    0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1372    1.7188    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0553    3.4142   -1.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7368   -0.7556   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5193   -1.5329   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5250   -0.7138    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9444   -0.9960   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9498   -0.2112    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2073   -0.5730   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0351   -2.5057    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7899   -1.4679    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1560    0.7929   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1963   -1.2116    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1276    1.0874   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8879   -1.4777   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8820   -0.6944    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0769    2.4309   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2579   -1.2281   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2520   -0.4449    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0873    2.9934    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9399   -0.7117   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0952    3.5268    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6540    0.2794   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0073   -1.4582   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5564   -2.6006   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5624   -1.7116    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0169   -0.0603    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5001   -1.6097   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9324    0.0239   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9382    0.8414    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5095   -0.2565    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7037   -1.9791    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7717   -3.2553    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1436    0.3283   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3716   -1.8803   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3608   -0.4802    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0514    2.7637   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7939   -1.4355   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7832   -0.0426    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0207    2.9808    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7815    2.9141    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0708    4.4099    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  2 24  1  0  0  0  0
-  2 26  1  0  0  0  0
-  3  8  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 14  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 36  1  0  0  0  0
-  5 14  2  0  0  0  0
-  5 15  1  0  0  0  0
-  6 16  2  0  0  0  0
-  6 24  1  0  0  0  0
-  7 21  1  0  0  0  0
-  7 24  2  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 30  1  0  0  0  0
- 10 31  1  0  0  0  0
- 11 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 13 15  2  0  0  0  0
- 13 16  1  0  0  0  0
- 14 37  1  0  0  0  0
- 15 17  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 19  2  0  0  0  0
- 17 20  1  0  0  0  0
- 18 21  2  0  0  0  0
- 18 38  1  0  0  0  0
- 19 22  1  0  0  0  0
- 19 39  1  0  0  0  0
- 20 23  2  0  0  0  0
- 20 40  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  2  0  0  0  0
- 22 42  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 43  1  0  0  0  0
- 26 44  1  0  0  0  0
- 26 45  1  0  0  0  0
- 26 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9863367
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-14
-20
-7
-18
-8
-13
-3
-15
-6
-9
-16
-19
-4
-17
-12
-5
-10
-11
-2
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-32
-1 -0.19
-11 0.27
-12 0.27
-13 -0.2
-14 0.04
-15 0.17
-16 0.36
-17 0.05
-18 -0.15
-19 -0.15
-2 -0.36
-20 -0.15
-21 0.16
-22 -0.15
-23 -0.15
-24 0.7
-25 0.19
-26 0.28
-3 0.05
-36 0.36
-37 0.15
-38 0.15
-39 0.15
-4 -0.9
-40 0.15
-41 0.15
-42 0.15
-43 0.15
-5 -0.57
-6 -0.62
-7 -0.62
-8 0.26
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-5.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-9
-1 4 cation
-1 4 donor
-1 6 acceptor
-3 3 5 14 cation
-3 6 7 24 cation
-5 3 5 13 14 15 rings
-6 17 19 20 22 23 25 rings
-6 4 8 9 10 11 12 rings
-6 6 7 16 18 21 24 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-009680C700000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-57.3902
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-45.672
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 17979070484107338745
-10165383 225 17179166236010243897
-104564 63 18262521364569573359
-10764073 3 16269420101154855852
-11582403 64 15764139906225480377
-11646440 116 18411149030128742211
-12166972 35 18338519746179417899
-12236239 1 18060137635511795243
-12516196 113 18341612628747874347
-12788726 201 18334575690417106930
-12954195 1 18054518997954901958
-13132413 78 18409454652645464101
-13134695 92 18270965751399764189
-13140716 1 18117279370697428787
-13294875 104 17980491379200377581
-133893 2 17610323214740004326
-13899415 154 18335993033445071738
-13911987 19 17968676985200220398
-14170010 4 18336825394481839235
-14347332 77 18192713341817337206
-14955137 171 18339940297648634523
-15131766 46 15839835626375027378
-15849732 13 18130787859066372879
-1601671 61 18334011666563800663
-17357779 13 18337096913017417951
-17980427 23 16988848302230237329
-17980427 26 17483381298689406117
-1813 80 18409173211812168742
-18336668 15 18408609154074053193
-18681886 176 18201711903829444843
-18785283 64 17824274915015254223
-20197701 30 9223227429701211335
-20510252 161 18335976468373285610
-20600515 1 18337122249451795326
-20642791 239 17461188662000148820
-21033648 29 17703497827664998395
-21285901 2 18270127816265800990
-21641784 216 17896333436665788292
-229495 10 16342576124741808054
-23175994 123 18040721368008013471
-23419403 2 18196342983591272924
-23557571 272 18339646638102562150
-23558518 356 17463967956401166034
-23845131 108 17333091927569071752
-283562 15 18263927644421387730
-3178227 256 18115323258255507075
-3493558 16 17417245579909913586
-469060 322 17968387727652747232
-5171179 24 18198882842624672569
-58260988 647 13262945244950223360
-5895379 119 16987466194755493625
-70251023 43 18047752590186359571
-7399639 24 17917138430532080718
-7495541 125 17168717443714820651
-81228 2 18190758435490149842
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-497.02
-9.54
-3.84
-1.74
-0.73
-5.2
-0.13
--6.94
--0.28
--0.36
--0.71
--0.24
-1.29
-0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1084.189
-
-> <PUBCHEM_SHAPE_VOLUME>
-271.4
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL95737.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL95737.sdf
deleted file mode 100644
index 9a49cc15241dc8bcf1f97daccd9a68bd9050cfcd..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL95737.sdf
+++ /dev/null
@@ -1,354 +0,0 @@
-44328611
-  -OEChem-10062122043D
-
- 48 50  0     0  0  0  0  0  0999 V2000
-   -1.4418   -2.9122    2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4216   -3.5473   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2670   -1.1964   -1.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3447    1.6396   -0.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7224   -0.8869    0.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5625   -3.5638    1.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0818    2.5278    3.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0308    0.0216   -2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6907   -1.1535   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4289   -1.6840    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7032   -1.8739   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6460    1.3770   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4157   -0.6177    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9542    2.9293   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5026    0.2242    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6564    1.2312   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3429    0.6857   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5389   -2.7779    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3657   -3.0895    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6673    3.2263    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8786    0.4128    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2082    2.4891   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3877    2.1778    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4036    1.6685   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5831    2.6922   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1056    0.0049   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5103   -0.0993   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2550   -1.0693   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0054   -2.0739   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5631    1.4365   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9071    2.1512   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6814   -0.5001   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1895    3.7322   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8714    2.9502   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3523    1.6177   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0754   -1.7703    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4465    1.2046   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3456    4.2139    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7484    3.2937    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7621   -4.3931    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5181   -0.3835    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5800    3.2957   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7217    1.1860    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3119    2.1205    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4688    1.8481    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0143    3.6602   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0870    2.5531    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9256    1.7979    4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 18  2  0  0  0  0
-  2 19  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 12  1  0  0  0  0
-  4 14  1  0  0  0  0
-  4 35  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 36  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 40  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 47  1  0  0  0  0
-  7 48  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 12  1  0  0  0  0
-  8 26  1  0  0  0  0
-  8 27  1  0  0  0  0
-  9 28  1  0  0  0  0
-  9 29  1  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 10 18  1  0  0  0  0
- 11 19  1  0  0  0  0
- 12 30  1  0  0  0  0
- 12 31  1  0  0  0  0
- 13 17  2  0  0  0  0
- 14 20  1  0  0  0  0
- 14 33  1  0  0  0  0
- 14 34  1  0  0  0  0
- 15 16  1  0  0  0  0
- 15 21  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 37  1  0  0  0  0
- 20 23  1  0  0  0  0
- 20 38  1  0  0  0  0
- 20 39  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 42  1  0  0  0  0
- 23 43  1  0  0  0  0
- 23 44  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 45  1  0  0  0  0
- 25 46  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328611
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-5
-52
-73
-86
-59
-7
-75
-21
-66
-32
-72
-18
-47
-49
-48
-24
-30
-85
-93
-65
-41
-3
-63
-54
-2
-14
-76
-57
-96
-37
-82
-79
-12
-77
-46
-28
-50
-56
-6
-1
-68
-23
-88
-84
-43
-22
-35
-13
-16
-83
-15
-94
-80
-71
-53
-58
-8
-33
-64
-36
-27
-90
-45
-55
-78
-11
-92
-89
-4
-97
-31
-91
-62
-61
-42
-81
-9
-26
-10
-70
-17
-29
-38
-25
-51
-60
-34
-19
-69
-20
-95
-40
-87
-74
-44
-67
-39
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.06
-11 0.11
-12 0.27
-13 -0.2
-14 0.27
-15 -0.15
-17 -0.15
-18 0.62
-19 0.62
-2 -0.57
-21 -0.15
-22 -0.15
-23 0.27
-24 -0.15
-25 -0.15
-3 -0.87
-32 0.4
-35 0.36
-36 0.27
-37 0.15
-4 -0.9
-40 0.37
-41 0.15
-42 0.15
-45 0.15
-46 0.15
-47 0.36
-48 0.36
-5 0.03
-6 -0.49
-7 -0.99
-9 0.37
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 cation
-1 7 donor
-5 5 13 15 16 17 rings
-5 6 10 11 18 19 rings
-6 15 16 21 22 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A466A300000005
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.4261
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11582403 64 18059849619056676686
-11725454 13 18059575862151878020
-12156800 1 14688011438129915212
-12769317 202 18116720620783692757
-12788726 201 17103142733031053696
-13422730 73 15122375740097382712
-13773456 73 18334574676572625665
-14468879 13 17986110940290745176
-17974551 9 18119785132116984472
-17980427 23 18195220283593522574
-1813 80 10735881664379831701
-18681886 176 18049440349172201275
-21591340 35 18198347260187018112
-23559900 14 17972034748093230293
-238 59 16845022328604299324
-25222932 49 15142685854424546001
-3187 122 17543633487850048469
-3298306 158 18271518792626562081
-474 4 17605014532362540559
-495365 180 18131355219423699404
-508706 21 17982458401692441308
-57091435 61 18412825781282904345
-57124632 79 18335698304347225740
-7808743 9 17898596394768117924
-84936 182 18189911806988516407
-90316 7 17256533444428381042
-9981440 41 18266454489355675890
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-477.84
-9.25
-5
-2.22
-7.86
-1.8
-0.73
--10
-0.49
--3.79
-2.29
--4.02
--0.95
-3.06
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1019.201
-
-> <PUBCHEM_SHAPE_VOLUME>
-267.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL95812.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL95812.sdf
deleted file mode 100644
index 9af46b9b2572037b6cf3bec15dcd33a716bf1596..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL95812.sdf
+++ /dev/null
@@ -1,482 +0,0 @@
-44328576
-  -OEChem-10062122043D
-
- 59 61  0     1  0  0  0  0  0999 V2000
-   -4.0466    0.9732   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1648    4.0321   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7557   -0.2595   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1035   -1.6076   -2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6933   -2.9920   -2.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1619    2.4853    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9940    1.5271    0.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3614   -1.7062   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2777    2.0116   -1.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1324   -1.3071    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6679    3.3932    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5120    4.1670    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0052    3.7495    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8296    3.8870    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1719    2.9533    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2930    1.9495    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7581    0.6908    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1205   -0.5143    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7837   -0.8014    0.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.1173   -1.6687   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6845   -2.7234    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9914   -2.1514    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9460    0.6496   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2758   -0.7573    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2721    2.8248   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0510    0.7110   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7351   -1.1681   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6335   -4.0920    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2084   -2.9843    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8501   -4.8983    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1477   -4.3552    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1352   -2.0182   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4916    2.3166    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7165    3.6242   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4505    3.9056    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7163    5.2432    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2059    4.8202    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9372    3.5572    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5848    4.4932    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7587    4.2062   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3154    3.2047   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0926    3.2160    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5367    1.8572    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1866   -0.8451    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9483    1.1573    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0310   -2.7011   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7607   -1.7131   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9457   -1.8326   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9021   -0.0213    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0944    2.3340   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7821   -0.1431   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0626   -1.1925   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1795   -4.5154   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3448   -2.5739    3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5416   -0.7977    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0806   -2.2818    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7883   -5.9656    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4552   -5.0022    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4862   -2.1788   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 23  2  0  0  0  0
-  2 25  2  0  0  0  0
-  3 26  2  0  0  0  0
-  4 32  1  0  0  0  0
-  4 59  1  0  0  0  0
-  5 32  2  0  0  0  0
-  6 14  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 45  1  0  0  0  0
-  8 18  1  0  0  0  0
-  8 21  1  0  0  0  0
-  8 48  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 26  1  0  0  0  0
-  9 50  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 55  1  0  0  0  0
- 10 56  1  0  0  0  0
- 11 12  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 25  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 26  1  0  0  0  0
- 18 24  2  0  0  0  0
- 19 20  1  0  0  0  0
- 19 23  1  0  0  0  0
- 19 44  1  0  0  0  0
- 20 27  1  0  0  0  0
- 20 46  1  0  0  0  0
- 20 47  1  0  0  0  0
- 21 22  1  0  0  0  0
- 21 28  2  0  0  0  0
- 22 24  1  0  0  0  0
- 22 29  2  0  0  0  0
- 24 49  1  0  0  0  0
- 27 32  1  0  0  0  0
- 27 51  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 30  1  0  0  0  0
- 28 53  1  0  0  0  0
- 29 31  1  0  0  0  0
- 29 54  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 57  1  0  0  0  0
- 31 58  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328576
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-184
-20
-114
-49
-4
-192
-153
-129
-128
-82
-182
-40
-187
-185
-37
-54
-174
-105
-95
-137
-176
-56
-47
-197
-108
-65
-172
-13
-203
-88
-86
-57
-11
-151
-207
-149
-125
-117
-43
-73
-69
-127
-15
-41
-145
-24
-148
-152
-193
-30
-26
-25
-64
-107
-143
-98
-131
-206
-53
-48
-135
-58
-159
-83
-9
-77
-28
-136
-10
-14
-111
-66
-55
-44
-201
-134
-189
-177
-12
-67
-186
-61
-42
-2
-109
-103
-181
-97
-146
-154
-94
-200
-22
-196
-90
-51
-167
-171
-130
-124
-78
-123
-84
-8
-132
-38
-101
-6
-198
-157
-60
-59
-52
-110
-106
-45
-46
-175
-71
-126
-102
-5
-155
-50
-33
-91
-164
-85
-80
-62
-178
-194
-119
-76
-142
-23
-170
-18
-191
-160
-81
-3
-144
-89
-27
-158
-165
-75
-179
-100
-169
-204
-166
-68
-104
-87
-188
-180
-96
-133
-139
-202
-21
-32
-35
-168
-115
-34
-141
-138
-99
-118
-39
-31
-92
-112
-19
-16
-93
-161
-150
-173
-156
-205
-79
-113
-63
-190
-140
-116
-183
-195
-70
-7
-162
-29
-122
-199
-72
-120
-121
-17
-163
-74
-36
-147
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.99
-14 0.37
-15 0.3
-16 0.11
-17 0.06
-18 -0.2
-19 0.33
-2 -0.57
-21 -0.15
-23 0.57
-24 -0.15
-25 0.62
-26 0.62
-27 0.06
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 0.66
-4 -0.65
-43 0.4
-45 0.37
-48 0.27
-49 0.15
-5 -0.57
-50 0.37
-53 0.15
-54 0.15
-55 0.36
-56 0.36
-57 0.15
-58 0.15
-59 0.5
-6 -0.87
-7 -0.73
-8 0.03
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-13.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 10 cation
-1 10 donor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 5 acceptor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 cation
-1 8 donor
-1 9 donor
-3 4 5 32 anion
-5 8 18 21 22 24 rings
-5 9 16 17 25 26 rings
-6 21 22 28 29 30 31 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-16
-
-> <PUBCHEM_CONFORMER_ID>
-02A4668000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-43.995
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.424
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-12293681 4 18050287269651756008
-13165054 49 17984690372243156456
-13583140 156 18261384495860095783
-13642711 20 17905086652607928282
-14117953 113 16537074015084244933
-14279260 333 18409451380487078486
-15274700 242 18191575356262699110
-17921350 177 17833551197891530389
-19311894 1 18271802471058607014
-19319366 153 18336261331715325733
-20764821 26 16751004428947577889
-3052486 1 16899343335106759159
-437795 51 16895932130900971303
-469060 322 15288709901506846503
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-604.29
-8.01
-7.46
-2.2
-8.01
-2.6
-1.01
-0.83
--0.65
--3.3
--0.72
--0.27
--2.46
--3.82
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1280.927
-
-> <PUBCHEM_SHAPE_VOLUME>
-337.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL95825.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL95825.sdf
deleted file mode 100644
index 518d8cff4e79f7daf661c299a6f0399f197523d2..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL95825.sdf
+++ /dev/null
@@ -1,363 +0,0 @@
-44329010
-  -OEChem-10062122053D
-
- 68 74  0     0  0  0  0  0  0999 V2000
-    4.4174   -3.0429    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3801    3.5860   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2826    0.9171   -1.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6665    1.7478   -0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5220    0.0445    1.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5287   -4.1529    0.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3938    1.9499    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0853    0.0387   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7708   -1.3530   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5161   -2.3459   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2798    0.4539   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0507   -0.5627    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7084   -1.9125    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4928   -1.2653   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7455    0.0792   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3360   -3.8116   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1274    0.3462    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3446    2.3320   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8643    1.6896    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3599   -3.0627    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.9756   -1.2873    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5760    1.0507    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2136   -1.7249    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.8336    0.6895    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3376   -0.7026    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0028    3.1922   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3111    0.4280    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4486   -2.2533   -1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8973    0.4127   -2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5887    1.5489    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3217    0.1270    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7467    2.7438    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5930   -1.9094   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3927    2.9477   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8117   -0.5971   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1944    1.1854    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9095    2.4730    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4552   -4.0417    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3358   -4.3692   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2920    2.5766   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3887    2.5654   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3074    2.5732   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1846   -2.0260    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1959   -1.2991    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8318    1.1509    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2560    2.0371    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5583   -2.6988    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9513   -1.8548    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6157    0.7301    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.6192    1.4284    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.7168   -0.6972    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.1735   -0.9823    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7378   -5.0937    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6201   -0.4233    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5388    0.7144   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7011    3.0880    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0494    4.2485   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3005   -3.2861   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1061    1.4268   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2108    2.4393    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2749    1.2176    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5802   -0.8645    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5324    3.7541    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3196   -2.6780   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7099   -0.3508   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5276    1.4725    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1056    0.9951    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.6003    3.2817    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 34  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 15  1  0  0  0  0
-  3 18  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 42  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 27  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 53  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 34  1  0  0  0  0
-  7 66  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 17  1  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 28  2  0  0  0  0
- 15 29  2  0  0  0  0
- 16 38  1  0  0  0  0
- 16 39  1  0  0  0  0
- 17 19  1  0  0  0  0
- 17 31  2  0  0  0  0
- 18 26  1  0  0  0  0
- 18 40  1  0  0  0  0
- 18 41  1  0  0  0  0
- 19 32  2  0  0  0  0
- 21 23  1  0  0  0  0
- 21 43  1  0  0  0  0
- 21 44  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 45  1  0  0  0  0
- 22 46  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 47  1  0  0  0  0
- 23 48  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 49  1  0  0  0  0
- 24 50  1  0  0  0  0
- 25 51  1  0  0  0  0
- 25 52  1  0  0  0  0
- 26 34  1  0  0  0  0
- 26 56  1  0  0  0  0
- 26 57  1  0  0  0  0
- 27 30  1  0  0  0  0
- 27 54  1  0  0  0  0
- 27 55  1  0  0  0  0
- 28 33  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 35  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 60  1  0  0  0  0
- 30 61  1  0  0  0  0
- 31 36  1  0  0  0  0
- 31 62  1  0  0  0  0
- 32 37  1  0  0  0  0
- 32 63  1  0  0  0  0
- 33 35  2  0  0  0  0
- 33 64  1  0  0  0  0
- 35 65  1  0  0  0  0
- 36 37  2  0  0  0  0
- 36 67  1  0  0  0  0
- 37 68  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44329010
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-3
-7
-29
-26
-23
-32
-21
-52
-31
-22
-43
-33
-17
-14
-39
-50
-6
-25
-44
-38
-10
-53
-19
-30
-36
-20
-48
-16
-8
-15
-5
-47
-51
-37
-35
-49
-54
-27
-40
-41
-12
-55
-28
-11
-24
-42
-9
-34
-4
-13
-2
-46
-45
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.14
-11 -0.05
-12 -0.01
-13 0.09
-15 -0.15
-16 0.44
-18 0.26
-19 -0.15
-2 -0.57
-20 0.54
-21 0.27
-22 0.27
-26 0.06
-27 0.27
-28 -0.15
-29 -0.15
-3 -0.04
-30 0.3
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.57
-35 -0.15
-36 -0.15
-37 -0.15
-4 -0.05
-42 0.27
-5 -0.81
-53 0.37
-58 0.15
-59 0.15
-6 -0.73
-62 0.15
-63 0.15
-64 0.15
-65 0.15
-66 0.37
-67 0.15
-68 0.15
-7 -0.73
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.6
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 4 cation
-1 4 donor
-1 5 cation
-1 6 donor
-1 7 donor
-5 3 8 9 14 15 rings
-5 4 11 12 17 19 rings
-5 6 10 13 16 20 rings
-6 14 15 28 29 33 35 rings
-6 17 19 31 32 36 37 rings
-6 5 21 22 23 24 25 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-37
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02A4683200000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-111.4172
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.589
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10006869 2 18201442428706022425
-10190108 129 18335712628416208674
-11578080 2 13695876883535892876
-11720765 8 11819283303293769567
-12422481 6 17916031153497665663
-12633046 712 17684085781998672934
-12788726 201 17559365068329106917
-12977781 61 16589405519820525898
-13140716 1 17832117783423172782
-13583140 156 18048876295089431276
-13782708 43 16153696635512198928
-14028597 1 18057593455609232487
-14790565 3 18118377752996687284
-14840074 17 18060142055112017221
-15297060 5 16200159823690739071
-15684970 41 17836350555040290462
-19319366 153 18202563981910770106
-23572383 38 18041007241268443875
-244849 19 17677882440341736735
-3380486 145 18115288064681300935
-392239 28 18267288997554201396
-469060 322 18264469836481473396
-484985 159 17027402462599522707
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-724.8
-14.13
-4.36
-2.68
-11.14
-1.5
--1.54
--2.88
-14.89
--3.59
-0.31
-3.39
-0.5
--0.81
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1623.316
-
-> <PUBCHEM_SHAPE_VOLUME>
-384.3
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97026.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97026.sdf
deleted file mode 100644
index da5c4c482153172d76fae3ba824f77a606a0ee02..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97026.sdf
+++ /dev/null
@@ -1,287 +0,0 @@
-44328730
-  -OEChem-10062122053D
-
- 34 36  0     0  0  0  0  0  0999 V2000
-   -0.0346   -3.2789    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0637   -1.2474   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7527   -0.9907   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2019    0.9248   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1912   -2.6228    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0120    3.3386   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6248   -0.9667    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6870   -0.3176    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8276   -0.3738    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8969   -0.2333   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5393    0.9616    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1420    0.8943    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8417   -2.4340    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8602   -1.4359    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5766    1.3601   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2078   -0.5117   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5372    1.9274    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.6313    2.8822   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1806    0.4612   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8526    1.6627    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7162   -1.9092   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5450    1.6548    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4658    1.6220   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0287    0.9761   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1544    1.0109    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6406   -3.5313    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4641   -1.4469   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2954    2.8681    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1751    3.2943    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0626    3.2690   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2088    0.2763   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6264    2.4040    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.5408    3.0135    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0347    4.3568   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  2  0  0  0  0
-  2 14  2  0  0  0  0
-  3  8  1  0  0  0  0
-  3 10  1  0  0  0  0
-  3 21  1  0  0  0  0
-  4  9  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 23  1  0  0  0  0
-  5 13  1  0  0  0  0
-  5 14  1  0  0  0  0
-  5 26  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 33  1  0  0  0  0
-  6 34  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  2  0  0  0  0
-  7 13  1  0  0  0  0
-  8 12  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 11  1  0  0  0  0
- 10 16  2  0  0  0  0
- 11 12  1  0  0  0  0
- 11 17  2  0  0  0  0
- 12 22  1  0  0  0  0
- 15 18  1  0  0  0  0
- 15 24  1  0  0  0  0
- 15 25  1  0  0  0  0
- 16 19  1  0  0  0  0
- 16 27  1  0  0  0  0
- 17 20  1  0  0  0  0
- 17 28  1  0  0  0  0
- 18 29  1  0  0  0  0
- 18 30  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 31  1  0  0  0  0
- 20 32  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328730
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-38
-18
-46
-20
-51
-41
-34
-7
-50
-26
-30
-48
-19
-47
-43
-9
-21
-27
-23
-12
-13
-11
-40
-24
-17
-16
-5
-4
-32
-15
-44
-52
-36
-3
-49
-6
-28
-39
-45
-33
-37
-14
-22
-25
-10
-2
-35
-8
-42
-29
-31
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-10 -0.15
-12 -0.15
-13 0.62
-14 0.62
-15 0.37
-16 -0.15
-17 -0.15
-18 0.27
-19 -0.15
-2 -0.57
-20 -0.15
-21 0.27
-22 0.15
-23 0.4
-26 0.37
-27 0.15
-28 0.15
-3 0.03
-31 0.15
-32 0.15
-33 0.36
-34 0.36
-4 -0.87
-5 -0.49
-6 -0.99
-7 0.06
-8 -0.2
-9 0.11
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-4.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-12
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-5 3 8 10 11 12 rings
-5 5 7 9 13 14 rings
-6 10 11 16 17 19 20 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-20
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A4671A00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-35.1419
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-60.988
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10411042 1 17761492487526998402
-10616163 171 18272365339982850783
-12236239 1 17987793008265766871
-12403259 327 15792009043034914088
-12769317 202 18341038696684909696
-13140716 1 18334014990731357442
-138480 1 18122344575741985850
-14123255 52 18338237184238637260
-14528608 73 18411419514136319269
-14767858 380 18125708231204423159
-15196674 1 18411981360446668933
-15342168 16 18260830457277952900
-15536298 74 18343018861190927077
-18186145 218 17677052339607298771
-18681886 176 18272080553280250234
-200 152 18201148837842717563
-20612939 158 18411136913688376621
-21033648 29 16805314471036263245
-21267235 1 18270405984286277223
-21709351 56 18267578022745756671
-2255824 54 18339079272469287362
-23558518 356 17970913490862133122
-23559900 14 18129371618700277467
-245318 6 17606695878773261124
-335352 9 18410013248277280100
-350125 39 18409166572172803236
-394222 165 18335130986327642938
-474 4 18408602565261476504
-5104073 3 18333454231506318945
-6034566 193 17900001600324382197
-6327066 14 18118682351792898444
-633830 44 18341894073802050887
-67856867 119 18411691076275678712
-7364860 26 18340487746916956014
-7808743 9 18120935272661463464
-84936 182 18343863329361318088
-9709674 26 18268716013519001631
-9981440 41 18193272112502991482
-9999458 23 18335422322823525790
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-379.93
-10.11
-3.4
-0.69
-3.21
-0.26
-0
-7.46
-1.23
--4.67
--0.06
-0.3
-0.06
--0.84
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-838.172
-
-> <PUBCHEM_SHAPE_VOLUME>
-206.2
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97117.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97117.sdf
deleted file mode 100644
index 9ff101b1856a9f1bf090e60b17e6f25906dada58..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97117.sdf
+++ /dev/null
@@ -1,495 +0,0 @@
-44328912
-  -OEChem-10062122053D
-
- 77 84  0     0  0  0  0  0  0999 V2000
-   -2.6033    4.5266   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8479   -4.9936   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3992   -1.8398   -2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4890    2.9210    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7596    4.4967    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3675   -1.8947    1.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1028   -0.7211   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9969    3.9640    1.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3633   -2.7488   -1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1643   -3.4083   -1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1224    2.2849   -1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3570   -0.5591    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4695    0.3272    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3687    1.7112    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2258    0.0298    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1269    1.4530   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.2456    2.2836    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8209   -0.7236    2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3728   -2.0114    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5174    2.7621    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1852    1.5500   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1292   -2.9949    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7311    0.2553   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.0126    3.7228    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2110   -0.6623    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9117   -3.1753    2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6557   -3.4478   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7288    2.6542   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7578    0.0840   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6628   -1.8290    4.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1090   -3.0643    3.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.7526    2.4722   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2579    1.2060   -3.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1844   -3.8322   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0488   -2.7333   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8822   -1.6255   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8678   -3.8225   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1851   -2.0712   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3739   -1.3094   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3223   -4.2647   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4850    0.1606   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2867    1.0481   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8154    0.8896   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2281    2.2002   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.7969    3.4862   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8204    3.3044    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0638    3.9392    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6853    2.8504    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5396    2.6243    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.1994   -2.7888    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0082   -3.8458    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3333   -1.6929   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6276    4.8899    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6608    0.2917    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3147   -4.1569    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2302   -4.3298   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8025   -2.7015   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3614    3.6596   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1592   -0.9024   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4568   -1.7672    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4766   -3.9592    4.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1556    3.3336   -3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0533    1.0855   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7951   -1.8453   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5552   -0.6173   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6517   -4.8539   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7595   -4.4111   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0344   -3.7952   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0142   -5.2299   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9544    0.9022   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1109    0.5009    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.0573    4.1520   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.2773    3.9565   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5578    3.2253   -2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6912    3.4523    3.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2573    4.5362    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9133    4.5758    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 24  2  0  0  0  0
-  2 34  2  0  0  0  0
-  3 39  2  0  0  0  0
-  4 46  1  0  0  0  0
-  4 47  1  0  0  0  0
-  5 46  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 22  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 52  1  0  0  0  0
-  8 20  1  0  0  0  0
-  8 24  1  0  0  0  0
-  8 53  1  0  0  0  0
-  9 34  1  0  0  0  0
-  9 35  1  0  0  0  0
-  9 64  1  0  0  0  0
- 10 37  1  0  0  0  0
- 10 38  1  0  0  0  0
- 10 40  1  0  0  0  0
- 11 42  1  0  0  0  0
- 11 44  1  0  0  0  0
- 11 45  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 15  2  0  0  0  0
- 13 14  2  0  0  0  0
- 13 18  1  0  0  0  0
- 14 17  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 16  1  0  0  0  0
- 16 17  2  0  0  0  0
- 16 21  1  0  0  0  0
- 17 24  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 25  2  0  0  0  0
- 19 26  2  0  0  0  0
- 20 48  1  0  0  0  0
- 20 49  1  0  0  0  0
- 21 23  1  0  0  0  0
- 21 28  2  0  0  0  0
- 22 27  1  0  0  0  0
- 22 50  1  0  0  0  0
- 22 51  1  0  0  0  0
- 23 29  2  0  0  0  0
- 25 30  1  0  0  0  0
- 25 54  1  0  0  0  0
- 26 31  1  0  0  0  0
- 26 55  1  0  0  0  0
- 27 34  1  0  0  0  0
- 27 56  1  0  0  0  0
- 27 57  1  0  0  0  0
- 28 32  1  0  0  0  0
- 28 58  1  0  0  0  0
- 29 33  1  0  0  0  0
- 29 59  1  0  0  0  0
- 30 31  2  0  0  0  0
- 30 60  1  0  0  0  0
- 31 61  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 62  1  0  0  0  0
- 33 63  1  0  0  0  0
- 35 36  1  0  0  0  0
- 35 37  2  0  0  0  0
- 36 38  2  0  0  0  0
- 36 65  1  0  0  0  0
- 37 66  1  0  0  0  0
- 38 39  1  0  0  0  0
- 39 41  1  0  0  0  0
- 40 67  1  0  0  0  0
- 40 68  1  0  0  0  0
- 40 69  1  0  0  0  0
- 41 42  2  0  0  0  0
- 41 43  1  0  0  0  0
- 42 70  1  0  0  0  0
- 43 44  2  0  0  0  0
- 43 71  1  0  0  0  0
- 44 46  1  0  0  0  0
- 45 72  1  0  0  0  0
- 45 73  1  0  0  0  0
- 45 74  1  0  0  0  0
- 47 75  1  0  0  0  0
- 47 76  1  0  0  0  0
- 47 77  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328912
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-45
-124
-13
-20
-16
-147
-142
-151
-15
-99
-130
-23
-54
-137
-157
-125
-133
-77
-6
-83
-73
-145
-19
-68
-64
-105
-52
-127
-59
-94
-80
-111
-109
-9
-153
-46
-81
-33
-87
-89
-136
-107
-31
-117
-27
-115
-128
-132
-66
-24
-21
-103
-41
-141
-53
-72
-2
-50
-60
-67
-150
-70
-100
-17
-47
-102
-144
-69
-35
-56
-116
-95
-58
-118
-86
-135
-120
-110
-98
-34
-143
-74
-11
-106
-121
-3
-122
-140
-97
-32
-104
-40
-48
-134
-12
-96
-71
-90
-88
-44
-113
-29
-155
-28
-30
-84
-25
-129
-38
-138
-76
-101
-123
-149
-139
-112
-114
-156
-91
-108
-148
-4
-63
-7
-43
-62
-152
-42
-146
-26
-14
-37
-57
-55
-92
-126
-36
-93
-79
-49
-85
-61
-82
-75
-65
-10
-51
-18
-5
-154
-131
-39
-22
-119
-78
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-60
-1 -0.57
-10 0.05
-11 0.05
-12 -0.05
-13 -0.01
-14 -0.14
-15 -0.05
-16 -0.01
-17 0.09
-19 -0.15
-2 -0.57
-20 0.44
-22 0.26
-23 -0.15
-24 0.54
-25 -0.15
-26 -0.15
-27 0.06
-28 -0.15
-29 -0.15
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.57
-35 0.06
-36 -0.15
-37 -0.3
-38 -0.24
-39 0.74
-4 -0.43
-40 0.26
-41 -0.09
-42 -0.3
-43 -0.15
-44 -0.24
-45 0.26
-46 0.81
-47 0.28
-5 -0.57
-52 0.27
-53 0.37
-54 0.15
-55 0.15
-58 0.15
-59 0.15
-6 -0.04
-60 0.15
-61 0.15
-62 0.15
-63 0.15
-64 0.37
-65 0.15
-66 0.15
-7 -0.05
-70 0.15
-71 0.15
-8 -0.73
-9 -0.49
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-19
-1 1 acceptor
-1 10 cation
-1 11 cation
-1 2 acceptor
-1 3 acceptor
-1 5 acceptor
-1 6 cation
-1 7 cation
-1 7 donor
-1 8 donor
-1 9 donor
-5 10 35 36 37 38 rings
-5 11 41 42 43 44 rings
-5 6 12 13 18 19 rings
-5 7 15 16 21 23 rings
-5 8 14 17 20 24 rings
-6 12 13 14 15 16 17 rings
-6 18 19 25 26 30 31 rings
-6 21 23 28 29 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-47
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02A467D000000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-151.5828
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-96.893
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11434127 23 16882464118746071904
-12156800 1 17625500800425569887
-13383661 66 16333827688803895431
-14918310 93 17765716110846931899
-15721738 15 18341601594987856548
-16067690 210 17465929871818398776
-20764821 26 18055929920433799720
-354706 35 18201723972533949468
-376196 1 18114469950610547551
-4015057 19 18267317443080586678
-469060 322 17693959783247923178
-6086070 43 18340778053032970974
-6371009 1 18268706109097271878
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-908.01
-12.23
-7.3
-3.73
-1.6
-0.02
--2.86
--9.57
-13.95
-4.17
--0.76
--0.62
-0.87
-2.98
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-2061.409
-
-> <PUBCHEM_SHAPE_VOLUME>
-476.6
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97448.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97448.sdf
deleted file mode 100644
index 12a78c93c4b8a80e51eb7830a0764d59480608cf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97448.sdf
+++ /dev/null
@@ -1,413 +0,0 @@
-44328766
-  -OEChem-10062122053D
-
- 51 53  0     0  0  0  0  0  0999 V2000
-    0.1323   -3.7401    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3646   -2.8699    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0303   -0.8854    0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3103    0.0114   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0964    1.1407   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1932   -3.6973   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8099    1.4391   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7533   -0.6827   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3035   -0.2008    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7333    0.4918    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3273   -1.3732    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.1789    0.0084   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1178   -1.6908    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4355   -1.4329    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0853   -0.1216    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7660    1.3036   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7921    2.0114    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7377    1.0995    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9403   -3.1602    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1534   -2.7296    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4782    0.6947   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.9536    1.8938   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0123    3.3754    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4248    1.8877   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1499    3.2479   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1955    3.9792    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9061   -1.2575   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9562   -1.3581    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0943    0.4582   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1540    0.4003    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5918    1.0503    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5141    1.1814   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5423   -2.0008    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4931   -1.9509   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3084   -0.5368   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3889   -0.6865    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1905    0.1158    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8149   -0.7242   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8293    1.3224    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9645    1.6512    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.6320    0.1817   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7078   -0.0177    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.3868   -4.6913   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6972    1.3252   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2768    3.9572    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2817    2.4194    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2259    2.5957   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.0619    3.7369   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3707    5.0310    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0168    0.8054    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.4318    2.2387   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 19  2  0  0  0  0
-  2 20  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 37  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 16  1  0  0  0  0
-  4 38  1  0  0  0  0
-  5 12  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 40  1  0  0  0  0
-  6 19  1  0  0  0  0
-  6 20  1  0  0  0  0
-  6 43  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 50  1  0  0  0  0
-  7 51  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 27  1  0  0  0  0
-  8 28  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 30  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 31  1  0  0  0  0
- 10 32  1  0  0  0  0
- 11 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 19  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 20  1  0  0  0  0
- 15 18  2  0  0  0  0
- 16 17  1  0  0  0  0
- 16 22  2  0  0  0  0
- 17 18  1  0  0  0  0
- 17 23  2  0  0  0  0
- 18 39  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 41  1  0  0  0  0
- 21 42  1  0  0  0  0
- 22 25  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 26  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 48  1  0  0  0  0
- 26 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328766
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-103
-94
-51
-105
-54
-93
-101
-42
-79
-78
-2
-111
-56
-108
-92
-77
-45
-127
-61
-52
-7
-104
-39
-114
-15
-34
-124
-74
-73
-18
-53
-8
-40
-14
-128
-60
-63
-48
-120
-22
-50
-88
-66
-97
-28
-110
-46
-67
-13
-85
-106
-99
-62
-27
-113
-98
-84
-65
-126
-115
-83
-35
-44
-121
-10
-87
-55
-26
-123
-70
-102
-75
-17
-36
-81
-20
-57
-119
-43
-69
-118
-129
-24
-131
-95
-30
-100
-32
-58
-38
-23
-19
-3
-90
-47
-21
-80
-33
-5
-116
-91
-37
-89
-59
-107
-122
-72
-41
-16
-29
-76
-130
-25
-64
-4
-125
-6
-11
-112
-12
-109
-71
-117
-82
-68
-9
-86
-31
-49
-96
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-11 0.37
-12 0.27
-13 0.11
-14 0.06
-15 -0.2
-16 -0.15
-18 -0.15
-19 0.62
-2 -0.57
-20 0.62
-21 0.27
-22 -0.15
-23 -0.15
-24 0.27
-25 -0.15
-26 -0.15
-3 -0.87
-37 0.4
-38 0.27
-39 0.15
-4 0.03
-40 0.36
-43 0.37
-44 0.15
-45 0.15
-48 0.15
-49 0.15
-5 -0.9
-50 0.36
-51 0.36
-6 -0.49
-7 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-10.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 cation
-1 7 donor
-5 4 15 16 17 18 rings
-5 6 13 14 19 20 rings
-6 16 17 22 23 25 26 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-26
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A4673E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.0926
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18338516339780839283
-100830 39 18411419540286021856
-10411042 1 17906453578360581539
-10835480 77 18272655637053800766
-11135609 187 18192426378231072813
-11135609 201 18199478662869737017
-11211813 15 18261099739654796237
-11315181 36 17968937621232740302
-11409948 8 18335715936380083489
-11475781 23 18343310245743893124
-12107183 9 18118674431962739210
-12788726 201 18261664983110847259
-12888983 3 17916289719383454576
-13248334 5 17833547895268499027
-13540713 5 18263343829475469619
-13885169 127 18411702132481633142
-14919807 6 18341347600582783316
-15152005 290 18410292467415445941
-15198563 99 17986090015943595631
-15328684 2 17895735371661602944
-15419008 91 17917422190895733920
-15439362 3 18123191195221402439
-15685185 35 18410571748334203797
-15803439 3 16916776353799716471
-16126227 98 18411986823740320577
-21362267 2 17273970424759875296
-23516275 100 17607796202261087653
-23523787 8 16199571495044709229
-23569914 2 16013233811192196805
-283562 15 18335135436716146915
-306946 40 17346585406351078008
-4073 2 18334017194709320602
-44555599 121 18041566957650022460
-44802255 64 17560801065344407950
-474 4 17977100159803393299
-59567204 34 18412545422401279953
-6327066 14 18336543811856815245
-6328613 192 18409448073188070256
-636775 72 18412543237022880376
-636775 8 8935003698977269056
-6376802 90 18340778108725139990
-7288768 16 18113903702717945595
-7808743 9 18410008802273965627
-9953998 17 11314300651092540958
-9980921 7 17968089812031968797
-9981440 41 18335987467932659555
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-498.42
-24.92
-4.98
-0.69
-87.18
-1.49
-0
--29.41
-2.59
--9.17
--0.19
--0.42
--0.2
--0.03
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1056.833
-
-> <PUBCHEM_SHAPE_VOLUME>
-280.8
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97768.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97768.sdf
deleted file mode 100644
index 59962b7dafc388c4364a9a57571440c51cea3120..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97768.sdf
+++ /dev/null
@@ -1,337 +0,0 @@
-44328612
-  -OEChem-10062122053D
-
- 49 51  0     0  0  0  0  0  0999 V2000
-    0.6053    4.4834   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2796    1.8970    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2970    1.8051   -0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3469   -0.6629   -0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6592    3.5203    0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3925   -2.4114    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2112    1.1939   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5354    0.6051   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6037    2.1391   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1294   -0.3627    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3133    2.7955   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4693   -0.9271   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9609    2.1085   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0358    1.3477    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1334   -0.1109    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1183   -1.8923    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2513   -2.0360   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9286   -2.3618    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2350   -1.1373    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3456    3.5258    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1543    2.2512    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2249   -3.0046   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5567   -3.7203    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.8328   -4.3455   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5198   -4.7001   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3793    1.7395    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5190    0.3744    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2466    1.4168   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3748    0.0791   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4085    1.5822   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3279    2.9254   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4287   -1.1866    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2748    0.1556    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5398    3.3703    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9843    3.4802   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.3165   -1.4425   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1590   -0.0959   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4961    0.8303   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4410   -2.7315    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2855   -1.3798    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1957   -0.1471   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1909   -1.0306    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1986    4.3543    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2472   -2.7295   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5368   -4.0107    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7538   -3.0934    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.2485   -2.9135   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5645   -5.1229   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2387   -5.7494   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 20  2  0  0  0  0
-  2 21  2  0  0  0  0
-  3 11  1  0  0  0  0
-  3 13  1  0  0  0  0
-  3 38  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  4 41  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 21  1  0  0  0  0
-  5 43  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 46  1  0  0  0  0
-  6 47  1  0  0  0  0
-  7  8  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 26  1  0  0  0  0
-  7 27  1  0  0  0  0
-  8 10  1  0  0  0  0
-  8 28  1  0  0  0  0
-  8 29  1  0  0  0  0
-  9 11  1  0  0  0  0
-  9 30  1  0  0  0  0
-  9 31  1  0  0  0  0
- 10 12  1  0  0  0  0
- 10 32  1  0  0  0  0
- 10 33  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 35  1  0  0  0  0
- 12 16  1  0  0  0  0
- 12 36  1  0  0  0  0
- 12 37  1  0  0  0  0
- 13 14  2  0  0  0  0
- 13 20  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 21  1  0  0  0  0
- 15 19  2  0  0  0  0
- 16 39  1  0  0  0  0
- 16 40  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  2  0  0  0  0
- 18 19  1  0  0  0  0
- 18 23  2  0  0  0  0
- 19 42  1  0  0  0  0
- 22 24  1  0  0  0  0
- 22 44  1  0  0  0  0
- 23 25  1  0  0  0  0
- 23 45  1  0  0  0  0
- 24 25  2  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328612
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.2
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-15
-43
-62
-2
-65
-58
-27
-34
-52
-6
-45
-44
-57
-31
-66
-47
-23
-11
-29
-48
-33
-10
-51
-12
-69
-53
-9
-36
-68
-67
-56
-30
-38
-39
-64
-28
-60
-5
-3
-61
-16
-35
-49
-54
-63
-55
-20
-21
-50
-40
-14
-24
-25
-26
-13
-8
-37
-42
-4
-59
-19
-7
-18
-22
-41
-46
-32
-17
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-29
-1 -0.57
-11 0.37
-13 0.11
-14 0.06
-15 -0.2
-16 0.27
-17 -0.15
-19 -0.15
-2 -0.57
-20 0.62
-21 0.62
-22 -0.15
-23 -0.15
-24 -0.15
-25 -0.15
-3 -0.87
-38 0.4
-4 0.03
-41 0.27
-42 0.15
-43 0.37
-44 0.15
-45 0.15
-46 0.36
-47 0.36
-48 0.15
-49 0.15
-5 -0.49
-6 -0.99
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-9.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-5 4 15 17 18 19 rings
-5 5 13 14 20 21 rings
-5 7 8 9 10 12 hydrophobe
-6 17 18 22 23 24 25 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-25
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A466A400000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-34.2642
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.063
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11014199 57 18196374714914832433
-11070050 100 17701801388223028208
-114674 6 18260828211268292507
-12293681 25 18042141936656314097
-12553582 1 17546994244194015156
-12623949 98 18341059562067940399
-12969540 37 18264201410042558988
-13533116 47 18341898550033562473
-1361 2 18337954618799345019
-138480 1 18339637833134683876
-13955234 65 18271802488328179353
-13989917 61 18264494065289360595
-14863182 85 18336546109738600452
-17138139 8 17533783693670040706
-17492 89 18411981330724860801
-1768 124 18265334105189219235
-17859628 70 18410856598695824701
-17909252 39 18339925892333156722
-19301676 85 17762046641951270471
-19319366 153 17985262121910068057
-1979834 28 18265049313880571361
-20028762 73 18055062422364146270
-21133410 38 18055633065491107999
-21197605 99 18047192140224904355
-21344244 181 18195829559665494964
-221490 88 18266453205350247740
-23379529 103 17693940691764936142
-23424784 1240 18407759240481191187
-23466295 7 17763185743516838125
-23569914 2 13627240007211107518
-23845131 108 17477474774181364705
-3421961 26 18340483374555950097
-437795 96 17900552473652797971
-5309563 4 18339362938195752207
-613672 6 17977919338071467631
-6376802 90 17754717360979464316
-6441014 3 17977383837793378507
-7970288 3 18122626046439988719
-86090 222 17749396992317111659
-9555976 147 17488758783692779299
-9777508 108 17188964060776151224
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-482.83
-14.15
-6.99
-0.83
-39.39
-0.98
--0.04
-16.56
-2
--7.08
-0.01
-0.32
--0.15
-2.63
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1027.514
-
-> <PUBCHEM_SHAPE_VOLUME>
-271
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97796.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97796.sdf
deleted file mode 100644
index 25acbb97de9492104d4fb1ce52def18a5a88ffa9..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97796.sdf
+++ /dev/null
@@ -1,385 +0,0 @@
-44328745
-  -OEChem-10062122053D
-
- 42 44  0     0  0  0  0  0  0999 V2000
-   -2.4759    3.2636   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1031    3.1826   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0260    0.4399    0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3528    0.4228   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1806    3.6232   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9426   -0.5357    0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.8445   -2.8706    0.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8865    1.4572   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7937    0.3088   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4559    1.4363   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7842    0.6168   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7384   -0.7312    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9250   -1.6340   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7013   -0.9641   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4978   -0.7317    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3202    2.8752   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9338    2.8377   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6391   -1.8139    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0275   -1.0570    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4204   -2.9258   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4975   -2.3443    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7079   -3.2659   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1472   -1.5900    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1281    1.1812   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0551    1.1591    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9883   -0.5235   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3722    1.2698    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8529   -1.3770   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1644   -1.3061    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2191   -1.3031   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.1642    4.6362    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2442    0.0065   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3889   -2.4001   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3240   -2.3910    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6429   -0.3401    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8157   -3.6540   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.4947   -2.6296    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0951   -4.2609   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4144   -1.0043    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.4843   -1.0326   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.5649   -3.3858    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.8465   -2.7067    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 16  2  0  0  0  0
-  2 17  2  0  0  0  0
-  3  9  1  0  0  0  0
-  3 12  1  0  0  0  0
-  3 27  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4 11  1  0  0  0  0
-  4 26  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 17  1  0  0  0  0
-  5 31  1  0  0  0  0
-  6 15  1  0  0  0  0
-  6 18  1  0  0  0  0
-  6 32  1  0  0  0  0
-  7 23  1  0  0  0  0
-  7 41  1  0  0  0  0
-  7 42  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 10  2  0  0  0  0
-  8 16  1  0  0  0  0
-  9 14  2  0  0  0  0
- 10 17  1  0  0  0  0
- 11 15  1  0  0  0  0
- 11 24  1  0  0  0  0
- 11 25  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 19  2  0  0  0  0
- 13 14  1  0  0  0  0
- 13 20  2  0  0  0  0
- 14 28  1  0  0  0  0
- 15 29  1  0  0  0  0
- 15 30  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 33  1  0  0  0  0
- 18 34  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 35  1  0  0  0  0
- 20 22  1  0  0  0  0
- 20 36  1  0  0  0  0
- 21 22  2  0  0  0  0
- 21 37  1  0  0  0  0
- 22 38  1  0  0  0  0
- 23 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328745
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.8
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-111
-88
-116
-75
-10
-117
-74
-38
-72
-109
-103
-60
-97
-114
-52
-9
-29
-45
-14
-55
-58
-50
-51
-93
-26
-5
-105
-17
-36
-20
-65
-57
-86
-6
-47
-34
-23
-59
-102
-61
-91
-56
-82
-90
-119
-68
-42
-28
-80
-85
-108
-63
-31
-73
-54
-25
-98
-35
-16
-76
-48
-101
-94
-113
-67
-95
-87
-92
-70
-32
-96
-43
-77
-78
-66
-71
-81
-30
-107
-112
-40
-62
-110
-53
-21
-46
-49
-83
-19
-37
-3
-99
-79
-2
-8
-24
-115
-22
-27
-7
-69
-118
-12
-84
-89
-4
-39
-64
-15
-100
-44
-18
-104
-11
-13
-106
-33
-41
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-33
-1 -0.57
-10 0.11
-11 0.37
-12 -0.15
-14 -0.15
-15 0.27
-16 0.62
-17 0.62
-18 0.27
-19 -0.15
-2 -0.57
-20 -0.15
-21 -0.15
-22 -0.15
-23 0.27
-26 0.4
-27 0.27
-28 0.15
-3 0.03
-31 0.37
-32 0.36
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-4 -0.87
-41 0.36
-42 0.36
-5 -0.49
-6 -0.9
-7 -0.99
-8 0.06
-9 -0.2
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-14
-1 1 acceptor
-1 2 acceptor
-1 3 cation
-1 3 donor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 cation
-1 7 donor
-5 3 9 12 13 14 rings
-5 5 8 10 16 17 rings
-6 12 13 19 20 21 22 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-8
-
-> <PUBCHEM_CONFORMER_ID>
-02A4672900000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-31.6956
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-71.14
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10050765 1 18410293618847060948
-10411042 1 18410293639788088589
-10622 236 17678723554575153850
-11809386 21 18187921717176607058
-12107183 9 18341907285870357873
-12166972 35 17749392581290720374
-12553582 1 18336532893728383803
-12760667 363 18412820283344418431
-13140716 1 18342742940145526673
-13533116 47 17979073014265673091
-13540713 4 18338497716860516664
-13540713 5 18264227896964169628
-13631057 29 18335981978990607682
-13911852 28 18339640169686589775
-13955234 65 17765437930167737361
-14117953 113 18343301457703261631
-14420673 8 18409733967385993819
-14429380 30 18408325510244431018
-14844126 61 18337392617342151616
-14866123 147 18339646642539752753
-15042514 8 18339362959248673364
-15250474 111 17971743373444587810
-15352361 1 18410855494630675790
-15442244 35 18196942282654338009
-16110190 28 18201719600209995998
-16120349 21 18342467997623571809
-16992752 21 18411149039319680292
-17492 89 18050850219779711827
-17780758 139 17988926643340040938
-19246450 95 18197517159895328875
-20832881 197 18262238927947670731
-21478907 32 18410575119418956397
-22950370 63 18338240465282090302
-23559900 14 18194956564395767459
-3004659 81 17968092045187887542
-335352 9 18410572864998781421
-3421961 26 18268147745736171752
-397830 11 18201422668400134258
-4409770 3 18190737540786050261
-484985 159 18263637386067537415
-5104073 3 17914068735753759195
-559249 180 18410856551704391979
-56633871 153 18272090538958050039
-6058803 2 17768541830687485815
-636775 72 8285899265504502806
-77188 2 18338234972051444244
-7970288 3 18410008866604471234
-9709674 26 17831300867526755539
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-436.69
-14.98
-4.76
-0.69
-27.35
-2.6
-0
--22.07
-2.08
--0.32
--0.23
--0.38
--0.16
--0.39
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-942.99
-
-> <PUBCHEM_SHAPE_VOLUME>
-241.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL97822.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL97822.sdf
deleted file mode 100644
index b49e720101dedc0c742867362de0048adde2cbdf..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL97822.sdf
+++ /dev/null
@@ -1,320 +0,0 @@
-44329007
-  -OEChem-10062122053D
-
- 61 67  0     1  0  0  0  0  0999 V2000
-    3.0568    1.4794    2.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0275    2.8511    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2766   -2.9514   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5650   -0.8195   -1.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8762   -1.7917   -0.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1235    4.0693    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0063   -2.4320    1.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3338    0.0018   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0968    1.4016   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.9432    2.3400   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5571   -0.4842   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4318    0.4761   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1629    1.8360    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2321    1.3933   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.5861    0.0754   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.8518    3.8050   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5939   -2.2268   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4990   -0.4923    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.4902   -0.6659    2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -3.1343   -1.8085   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9215    2.9365    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6396   -0.2827    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8621   -3.1092   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.1093   -2.1325    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3994    0.2724    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1674    2.4325   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8143   -0.1838   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4642    1.2181    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.7642   -0.3493    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1877   -2.8209   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9886   -2.9090   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.3887    2.1627   -2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7048    0.8746   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6080   -1.4533    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2243   -2.7127    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0422    4.0543    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7914    4.3917   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2920   -2.4977   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4037   -2.4022   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7523   -0.3927    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4435   -2.5851   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6206   -0.5682    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5189   -0.7380    3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4048    4.9894    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0668   -3.0756   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9077   -4.1549   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7992   -2.4178    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9665   -2.7573    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6697    0.5096    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8631   -0.1277    3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9435    3.4477   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0976   -1.1756   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8466    1.6246    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9605    1.7312    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1006    0.6180    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0681   -2.3324    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6972   -3.8978   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0978    2.9704   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6605    0.6865   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.5748   -1.3212    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.8941   -3.5577    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 25  1  0  0  0  0
-  1 28  1  0  0  0  0
-  2 21  2  0  0  0  0
-  3 30  2  0  0  0  0
-  4  8  1  0  0  0  0
-  4 15  1  0  0  0  0
-  4 17  1  0  0  0  0
-  5 11  1  0  0  0  0
-  5 20  1  0  0  0  0
-  5 41  1  0  0  0  0
-  6 16  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 44  1  0  0  0  0
-  7 24  1  0  0  0  0
-  7 30  1  0  0  0  0
-  7 56  1  0  0  0  0
-  8  9  1  0  0  0  0
-  8 11  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9 14  1  0  0  0  0
- 10 13  1  0  0  0  0
- 10 16  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12 13  2  0  0  0  0
- 12 18  1  0  0  0  0
- 13 21  1  0  0  0  0
- 14 15  1  0  0  0  0
- 14 26  2  0  0  0  0
- 15 27  2  0  0  0  0
- 16 36  1  0  0  0  0
- 16 37  1  0  0  0  0
- 17 23  1  0  0  0  0
- 17 38  1  0  0  0  0
- 17 39  1  0  0  0  0
- 18 20  1  0  0  0  0
- 18 29  2  0  0  0  0
- 19 22  1  0  0  0  0
- 19 24  1  0  0  0  0
- 19 25  1  0  0  0  0
- 19 40  1  0  0  0  0
- 20 31  2  0  0  0  0
- 22 28  1  0  0  0  0
- 22 42  1  0  0  0  0
- 22 43  1  0  0  0  0
- 23 30  1  0  0  0  0
- 23 45  1  0  0  0  0
- 23 46  1  0  0  0  0
- 24 47  1  0  0  0  0
- 24 48  1  0  0  0  0
- 25 49  1  0  0  0  0
- 25 50  1  0  0  0  0
- 26 32  1  0  0  0  0
- 26 51  1  0  0  0  0
- 27 33  1  0  0  0  0
- 27 52  1  0  0  0  0
- 28 53  1  0  0  0  0
- 28 54  1  0  0  0  0
- 29 34  1  0  0  0  0
- 29 55  1  0  0  0  0
- 31 35  1  0  0  0  0
- 31 57  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 58  1  0  0  0  0
- 33 59  1  0  0  0  0
- 34 35  2  0  0  0  0
- 34 60  1  0  0  0  0
- 35 61  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44329007
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-25
-15
-18
-23
-28
-14
-20
-12
-26
-27
-16
-3
-17
-21
-22
-5
-4
-19
-24
-2
-10
-13
-9
-6
-11
-7
-8
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-42
-1 -0.56
-10 -0.14
-11 -0.05
-12 -0.01
-13 0.09
-15 -0.15
-16 0.44
-17 0.26
-2 -0.57
-20 -0.15
-21 0.54
-23 0.06
-24 0.3
-25 0.28
-26 -0.15
-27 -0.15
-28 0.28
-29 -0.15
-3 -0.57
-30 0.57
-31 -0.15
-32 -0.15
-33 -0.15
-34 -0.15
-35 -0.15
-4 -0.04
-41 0.27
-44 0.37
-5 -0.05
-51 0.15
-52 0.15
-55 0.15
-56 0.37
-57 0.15
-58 0.15
-59 0.15
-6 -0.73
-60 0.15
-61 0.15
-7 -0.73
-8 -0.05
-9 -0.01
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-7.4
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-15
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 5 cation
-1 5 donor
-1 6 donor
-1 7 donor
-5 1 19 22 25 28 rings
-5 4 8 9 14 15 rings
-5 5 11 12 18 20 rings
-5 6 10 13 16 21 rings
-6 14 15 26 27 32 33 rings
-6 18 20 29 31 34 35 rings
-6 8 9 10 11 12 13 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-35
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-14
-
-> <PUBCHEM_CONFORMER_ID>
-02A4682F00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-121.3043
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-76.589
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10369192 42 16126957732785542904
-1100329 8 17831885463903995199
-11578080 2 16774080665875095713
-12156800 1 18341900697063802712
-12553582 1 18341342188338693535
-12788726 201 18264226797710108233
-13140716 1 17764331809033250205
-133893 2 16443071590620893700
-13751561 76 17917709046643487889
-14028597 1 18042688484625945052
-14950920 106 17972285492289477522
-19315092 285 17095796732832603147
-19319366 153 17464536786322992988
-21033648 29 17546150910132998144
-21421861 104 18187378631330560075
-21792938 131 18336845164116576806
-22223350 30 17984151366105131105
-23559900 14 18197226853737765823
-3886686 26 17975400326841263827
-474144 1 17968936538483802082
-5081480 168 15338571453041773400
-6287921 2 18335973191302890890
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-682.75
-9.5
-4.58
-3.14
-6.67
-1.56
--1.16
--3.62
--5.46
-1.86
--0.12
--6.39
-0.34
--1.76
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1547.69
-
-> <PUBCHEM_SHAPE_VOLUME>
-358.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL98350.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL98350.sdf
deleted file mode 100644
index 28ccc31aba233635db136a0b9b965f40ede10328..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL98350.sdf
+++ /dev/null
@@ -1,261 +0,0 @@
-3973
-  -OEChem-10062122053D
-
- 40 43  0     0  0  0  0  0  0999 V2000
-   -4.5201   -1.9794   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2639    0.2231    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6127    4.2777    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5635   -0.0225    0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4514   -1.3357    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9277    0.3703   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1656   -2.3733    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5770   -0.7416   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5086    0.8373    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8595    1.0042    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.8142    2.3963   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6666    2.1715    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0877    0.3465   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.4936    3.0607    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9915    3.1416   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1719   -1.1009   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2663    1.0865   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2181    2.4811   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2989   -1.7711    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1247   -1.8170   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3796   -3.1635    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2054   -3.2094   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3328   -3.8825   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9272   -1.2812    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4136   -1.6496    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9727    1.2833   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4949    0.5418    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6584   -2.5153   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1811   -3.3389    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6307   -0.5076   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0885   -0.8625   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.6269    2.6658    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9728    4.2275   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.2339    0.5933   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.1379    3.0538   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3357   -1.2254    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0247   -1.3073   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4782   -3.6877    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1684   -3.7695   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3952   -4.9666    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3 14  2  0  0  0  0
-  4  5  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4  9  1  0  0  0  0
-  5  7  1  0  0  0  0
-  5 24  1  0  0  0  0
-  5 25  1  0  0  0  0
-  6  8  1  0  0  0  0
-  6 26  1  0  0  0  0
-  6 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 29  1  0  0  0  0
-  8 30  1  0  0  0  0
-  8 31  1  0  0  0  0
-  9 12  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10 13  1  0  0  0  0
- 11 14  1  0  0  0  0
- 11 15  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 32  1  0  0  0  0
- 13 16  1  0  0  0  0
- 13 17  2  0  0  0  0
- 15 18  2  0  0  0  0
- 15 33  1  0  0  0  0
- 16 19  2  0  0  0  0
- 16 20  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 34  1  0  0  0  0
- 18 35  1  0  0  0  0
- 19 21  1  0  0  0  0
- 19 36  1  0  0  0  0
- 20 22  2  0  0  0  0
- 20 37  1  0  0  0  0
- 21 23  2  0  0  0  0
- 21 38  1  0  0  0  0
- 22 23  1  0  0  0  0
- 22 39  1  0  0  0  0
- 23 40  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-3973
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-4
-5
-2
-6
-3
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-30
-1 -0.56
-10 0.08
-11 0.09
-12 -0.14
-14 0.47
-15 -0.15
-17 -0.15
-18 -0.15
-19 -0.15
-2 -0.16
-20 -0.15
-21 -0.15
-22 -0.15
-23 -0.15
-3 -0.57
-32 0.15
-33 0.15
-34 0.15
-35 0.15
-36 0.15
-37 0.15
-38 0.15
-39 0.15
-4 -0.84
-40 0.15
-5 0.37
-6 0.37
-7 0.28
-8 0.28
-9 0.18
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-3.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-8
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-6 1 4 5 6 7 8 rings
-6 10 11 13 15 17 18 rings
-6 16 19 20 21 22 23 rings
-6 2 9 10 11 12 14 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-23
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00000F8500000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-74.5966
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-40.626
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10616163 171 18340208604339537255
-10967382 1 18338519771258287328
-1100329 8 17689992762548512480
-11578080 2 17241880983177828476
-116883 192 18196088846233712765
-12553582 1 18266470797372976147
-12788726 201 18048890593088469547
-12839892 36 18339343254534546000
-13083527 12 18262780909728081418
-13140716 1 18339922735622345816
-138480 1 18410573976588189155
-14178342 30 18340762668027170864
-14223421 5 18411981321644322220
-14251757 5 17402634956121127134
-14790565 3 18050012386901959109
-14844126 61 17398106054704324634
-14863182 85 18264779937515302308
-16728300 4 17680668693718240392
-16752209 62 17541660508839420529
-17134984 74 17765971159570320343
-17138139 8 16549726688327629143
-17818456 19 17702397143727272393
-18681886 176 18048029963632540280
-19591789 44 18194967572275712220
-19930381 70 18410009957747359683
-20028762 73 17841433944796856150
-20600515 1 17475783261662117680
-20645477 70 18338796827188436663
-20775438 99 17833786622598743773
-20905425 154 18341338790676463044
-21197605 99 16824481484081773043
-21285901 2 17822555197393989157
-21421861 104 18335990774286960777
-21452121 199 18338503149877062528
-2255824 54 18123190366403470989
-23184049 29 18193275183109117304
-23419403 2 17606927712828219342
-23559900 14 18411128117558210393
-23728640 28 17328303541602525915
-238 59 17978505669985630131
-283562 15 18341061795530899592
-3060560 45 18122624126389004604
-4280585 95 18122347883220868614
-484985 159 15151868717740837722
-5265222 85 15890547945469071726
-59682541 52 18123997297081155719
-6443956 14 18337394958163033949
-81228 2 18051130293963354049
-9709674 26 18409732837640399971
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-450.74
-6.93
-5.43
-0.95
-7.29
-0.97
-0.02
--4.41
-0.76
--3.11
-0.03
--0.36
--0.71
--0.25
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-997.704
-
-> <PUBCHEM_SHAPE_VOLUME>
-241
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL98721.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL98721.sdf
deleted file mode 100644
index f4b558a93b0f86aa41e390597209cbe88dadbb9b..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL98721.sdf
+++ /dev/null
@@ -1,433 +0,0 @@
-44328574
-  -OEChem-10062122053D
-
- 66 68  0     1  0  0  0  0  0999 V2000
-   -4.1092   -0.7363   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1982    4.9367   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.3367    1.6343   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2128    2.8051    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5642   -0.1161    0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.5976   -0.5919    0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.0375    3.5138   -0.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4634   -3.1687    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9368   -1.2857   -2.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9286   -0.7190   -3.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1294   -2.8213   -3.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1353    2.5033    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4719    3.7121    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5836    2.3364    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0473    3.9496    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2574    1.1070    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.3828   -2.1949    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
-   -2.2901   -2.7677   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0973    2.7343    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0161    1.7652    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8282    0.4414    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0396   -0.9484   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.1712   -1.7507   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2870   -1.7533    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2845   -1.4405    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0051   -0.0525    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.7455    3.8833   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2877    2.2546   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0901   -2.3028   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8115   -3.0435    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7792   -2.4639    3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2946   -4.0424    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2940   -3.7593    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.9235   -1.6182   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.5696    1.5942    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.1197    2.6289   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4629    3.5633    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0678    4.6118    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1645    3.2283    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5974    2.2542    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6660    4.8373    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0897    4.1487   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.3443    1.2196   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2712    1.0131    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9473   -1.9605    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.8603   -3.6673   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.7237   -3.0757   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6074    2.0114    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.5053   -0.3874    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7195   -1.4529   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5716   -0.8342   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2919   -0.5252   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.2817    0.5150    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7271    4.1033   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5505   -2.5982   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3548   -3.1913   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1301   -2.8251    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.0854   -4.0361    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.5894   -3.2648    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0013   -2.2572    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6797   -5.0558    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9075   -4.5528    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9187    0.2120   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
-    3.7095   -0.9593   -3.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4843   -3.5983   -3.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.9447   -2.9697   -4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 22  2  0  0  0  0
-  2 27  2  0  0  0  0
-  3 28  2  0  0  0  0
-  4 15  1  0  0  0  0
-  4 19  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 16  1  0  0  0  0
-  5 22  1  0  0  0  0
-  5 49  1  0  0  0  0
-  6 21  1  0  0  0  0
-  6 24  1  0  0  0  0
-  6 52  1  0  0  0  0
-  7 27  1  0  0  0  0
-  7 28  1  0  0  0  0
-  7 54  1  0  0  0  0
-  8 17  1  0  0  0  0
-  8 57  1  0  0  0  0
-  8 58  1  0  0  0  0
-  9 29  1  0  0  0  0
-  9 34  2  0  0  0  0
- 10 34  1  0  0  0  0
- 10 63  1  0  0  0  0
- 10 64  1  0  0  0  0
- 11 34  1  0  0  0  0
- 11 65  1  0  0  0  0
- 11 66  1  0  0  0  0
- 12 13  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 35  1  0  0  0  0
- 12 36  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 37  1  0  0  0  0
- 13 38  1  0  0  0  0
- 14 16  1  0  0  0  0
- 14 39  1  0  0  0  0
- 14 40  1  0  0  0  0
- 15 41  1  0  0  0  0
- 15 42  1  0  0  0  0
- 16 43  1  0  0  0  0
- 16 44  1  0  0  0  0
- 17 18  1  0  0  0  0
- 17 22  1  0  0  0  0
- 17 45  1  0  0  0  0
- 18 23  1  0  0  0  0
- 18 46  1  0  0  0  0
- 18 47  1  0  0  0  0
- 19 20  2  0  0  0  0
- 19 27  1  0  0  0  0
- 20 21  1  0  0  0  0
- 20 28  1  0  0  0  0
- 21 26  2  0  0  0  0
- 23 29  1  0  0  0  0
- 23 50  1  0  0  0  0
- 23 51  1  0  0  0  0
- 24 25  1  0  0  0  0
- 24 30  2  0  0  0  0
- 25 26  1  0  0  0  0
- 25 31  2  0  0  0  0
- 26 53  1  0  0  0  0
- 29 55  1  0  0  0  0
- 29 56  1  0  0  0  0
- 30 32  1  0  0  0  0
- 30 59  1  0  0  0  0
- 31 33  1  0  0  0  0
- 31 60  1  0  0  0  0
- 32 33  2  0  0  0  0
- 32 61  1  0  0  0  0
- 33 62  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-44328574
-
-> <PUBCHEM_CONFORMER_RMSD>
-1.6
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-5
-76
-23
-51
-34
-18
-122
-78
-63
-71
-128
-113
-89
-105
-74
-49
-127
-31
-8
-53
-86
-40
-87
-65
-134
-124
-54
-36
-130
-102
-52
-84
-35
-4
-17
-50
-97
-132
-24
-100
-98
-112
-3
-29
-28
-103
-83
-131
-110
-119
-70
-45
-44
-9
-123
-81
-25
-96
-117
-118
-33
-12
-14
-2
-58
-116
-67
-125
-47
-90
-95
-7
-88
-15
-82
-73
-111
-43
-62
-55
-38
-107
-57
-59
-101
-109
-106
-92
-11
-32
-104
-69
-115
-85
-60
-13
-26
-93
-80
-126
-121
-68
-22
-48
-133
-56
-16
-46
-79
-42
-114
-66
-39
-19
-72
-27
-61
-94
-41
-30
-6
-108
-91
-129
-64
-10
-37
-21
-77
-120
-20
-99
-75
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-43
-1 -0.57
-10 -0.85
-11 -0.85
-15 0.37
-16 0.3
-17 0.33
-19 0.11
-2 -0.57
-20 0.06
-21 -0.2
-22 0.57
-24 -0.15
-26 -0.15
-27 0.62
-28 0.62
-29 0.25
-3 -0.57
-30 -0.15
-31 -0.15
-32 -0.15
-33 -0.15
-34 0.55
-4 -0.87
-48 0.4
-49 0.37
-5 -0.73
-52 0.27
-53 0.15
-54 0.37
-57 0.36
-58 0.36
-59 0.15
-6 0.03
-60 0.15
-61 0.15
-62 0.15
-63 0.4
-64 0.4
-65 0.4
-66 0.4
-7 -0.49
-8 -0.99
-9 -0.7
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-14.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-17
-1 1 acceptor
-1 10 donor
-1 11 donor
-1 2 acceptor
-1 3 acceptor
-1 4 cation
-1 4 donor
-1 5 donor
-1 6 cation
-1 6 donor
-1 7 donor
-1 8 cation
-1 8 donor
-4 9 10 11 34 cation
-5 6 21 24 25 26 rings
-5 7 19 20 27 28 rings
-6 24 25 30 31 32 33 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-34
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-1
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-32
-
-> <PUBCHEM_CONFORMER_ID>
-02A4667E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-54.4844
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-86.425
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-11578080 2 17102292807070729476
-12156800 1 17693379932329140766
-12293681 4 17327453030951967112
-13165054 49 17335608096559704000
-13642711 20 18046095827730475090
-14117953 113 17474093312301405445
-14279260 333 18120364617884710384
-144659 178 17544481851302607847
-14932702 115 15897300067237442895
-15274700 242 18191558983894301088
-17921350 177 18339072701279743869
-17977149 70 17840040541230400236
-19319366 153 17830998484221694081
-20531524 4 17046825245124612999
-20764821 26 17475796451364291141
-238918 7 17125047899660144123
-3052486 1 17836369246135718551
-469060 322 17411950212300787214
-5080951 261 15513322058561429250
-550186 7 17110457831330441102
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-642.25
-8.02
-6.91
-3.13
-10.36
-5.03
-2.27
--2.33
--0.67
--0.52
--0.67
--4.1
--3.53
--2.46
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1350.843
-
-> <PUBCHEM_SHAPE_VOLUME>
-360.7
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$
diff --git a/data/structure/kiba_mol3d_sdf/CHEMBL99743.sdf b/data/structure/kiba_mol3d_sdf/CHEMBL99743.sdf
deleted file mode 100644
index c58a713f305becf6f235e3dcba6e0890f282d21c..0000000000000000000000000000000000000000
--- a/data/structure/kiba_mol3d_sdf/CHEMBL99743.sdf
+++ /dev/null
@@ -1,366 +0,0 @@
-9911005
-  -OEChem-10062122053D
-
- 54 57  0     0  0  0  0  0  0999 V2000
-    2.9238   -1.4150    1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.6815    2.9245    0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.1987    1.9959   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2502    1.1379   -1.3938 O   0  5  0  0  0  0  0  0  0  0  0  0
-    9.3604    0.7681    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.5843   -1.0874    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0837   -0.4635    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.0680   -2.7995   -0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
-    3.2089   -0.3296   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.4116   -2.3520   -0.9295 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.7103    0.8276   -0.3044 N   0  3  0  0  0  0  0  0  0  0  0  0
-   -0.9399   -1.7658    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.6853   -0.5552   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.1764   -0.8990    1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.4090    0.2958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8758   -1.4966   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4557   -0.7757    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.9601   -0.5873   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2270   -1.0701   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.7790    0.7550    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.2947   -0.1761   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8637    1.6265    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3222   -3.1467   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.1227    1.1602   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5956   -0.0381   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.2123    0.3079   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.3354   -0.0985    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5771    0.5950   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.7002    0.1885    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.3211    0.5352   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.3621    3.8532   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.9435    2.0848    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.6734   -1.9751    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.5298   -2.7249    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2424    0.0601   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2406   -1.3915   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.7081   -1.4539    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.2415    0.0025    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0333    1.1799    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.0914    0.6670   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.8039    1.1377    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7419   -0.2193   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.2880   -0.5233   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.4775   -4.1780   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6432    0.3579   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9037   -0.3280    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.0272    0.8616   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2472    0.1394    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.1641    3.8922   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.2540    4.8437   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.4166    3.5814   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -7.3110    2.4512    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.7626    2.7930    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -8.3673    1.1102    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1 17  2  0  0  0  0
-  2 22  1  0  0  0  0
-  2 31  1  0  0  0  0
-  3 24  1  0  0  0  0
-  3 32  1  0  0  0  0
-  4 11  1  0  0  0  0
-  5 11  2  0  0  0  0
-  6 12  1  0  0  0  0
-  6 13  1  0  0  0  0
-  6 16  1  0  0  0  0
-  7 14  1  0  0  0  0
-  7 15  1  0  0  0  0
-  7 17  1  0  0  0  0
-  8 16  2  0  0  0  0
-  8 23  1  0  0  0  0
-  9 17  1  0  0  0  0
-  9 25  1  0  0  0  0
-  9 42  1  0  0  0  0
- 10 19  1  0  0  0  0
- 10 23  2  0  0  0  0
- 11 30  1  0  0  0  0
- 12 14  1  0  0  0  0
- 12 33  1  0  0  0  0
- 12 34  1  0  0  0  0
- 13 15  1  0  0  0  0
- 13 35  1  0  0  0  0
- 13 36  1  0  0  0  0
- 14 37  1  0  0  0  0
- 14 38  1  0  0  0  0
- 15 39  1  0  0  0  0
- 15 40  1  0  0  0  0
- 16 18  1  0  0  0  0
- 18 19  1  0  0  0  0
- 18 20  2  0  0  0  0
- 19 21  2  0  0  0  0
- 20 22  1  0  0  0  0
- 20 41  1  0  0  0  0
- 21 24  1  0  0  0  0
- 21 43  1  0  0  0  0
- 22 24  2  0  0  0  0
- 23 44  1  0  0  0  0
- 25 26  2  0  0  0  0
- 25 27  1  0  0  0  0
- 26 28  1  0  0  0  0
- 26 45  1  0  0  0  0
- 27 29  2  0  0  0  0
- 27 46  1  0  0  0  0
- 28 30  2  0  0  0  0
- 28 47  1  0  0  0  0
- 29 30  1  0  0  0  0
- 29 48  1  0  0  0  0
- 31 49  1  0  0  0  0
- 31 50  1  0  0  0  0
- 31 51  1  0  0  0  0
- 32 52  1  0  0  0  0
- 32 53  1  0  0  0  0
- 32 54  1  0  0  0  0
-M  CHG  2   4  -1  11   1
-M  END
-> <PUBCHEM_COMPOUND_CID>
-9911005
-
-> <PUBCHEM_CONFORMER_RMSD>
-1
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-27
-29
-45
-54
-50
-34
-24
-14
-40
-48
-44
-11
-32
-4
-9
-43
-31
-2
-46
-39
-23
-33
-16
-55
-47
-8
-38
-37
-51
-17
-22
-20
-13
-12
-5
-25
-19
-52
-6
-28
-21
-26
-49
-10
-7
-30
-3
-15
-36
-42
-41
-35
-53
-18
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-39
-1 -0.57
-10 -0.62
-11 0.91
-12 0.37
-13 0.37
-14 0.3
-15 0.3
-16 0.41
-17 0.69
-19 0.31
-2 -0.36
-20 -0.15
-21 -0.15
-22 0.08
-23 0.47
-24 0.08
-25 0.12
-26 -0.15
-27 -0.15
-28 -0.15
-29 -0.15
-3 -0.36
-30 0.13
-31 0.28
-32 0.28
-4 -0.52
-41 0.15
-42 0.37
-43 0.15
-44 0.15
-45 0.15
-46 0.15
-47 0.15
-48 0.15
-5 -0.52
-6 -0.84
-7 -0.66
-8 -0.62
-9 -0.55
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-8.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-13
-1 1 acceptor
-1 2 acceptor
-1 3 acceptor
-1 4 acceptor
-1 4 anion
-1 5 acceptor
-1 9 donor
-3 6 8 16 cation
-3 8 10 23 cation
-6 18 19 20 21 22 24 rings
-6 25 26 27 28 29 30 rings
-6 6 7 12 13 14 15 rings
-6 8 10 16 18 19 23 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-32
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-2
-
-> <PUBCHEM_CONFORMER_ID>
-00973ADD00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
-138.357
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-66.217
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-10 15 13118005513458630854
-10411042 1 17981037833382290711
-10454371 7 18342741810226294952
-106641 1 17095530591479722945
-10670039 82 18410849971777330917
-10906281 52 17821738238721971490
-11135926 11 16949993738494674922
-11181472 205 18260835887350620940
-11273773 42 18113618992828832146
-11315181 36 18114178670724127127
-12082328 90 18413386562077089278
-12236239 1 18114177528020194219
-13690498 29 18059005224318630751
-13726171 33 18123192304215080777
-13885169 127 18413670223423924094
-14294032 229 18187358784498305924
-14856354 85 18339923822391542151
-150020 25 17632579362386390896
-15183329 4 18201720639370191426
-15198563 99 16486987154661096688
-15276724 80 17676481757681785012
-15328684 2 18115009828299926632
-15419008 47 17489866051050751808
-15419008 91 17560221627195958480
-15604295 49 18200305650217374800
-1577012 14 18187359926716591010
-16728433 281 18058738996381129032
-16989713 51 17559667528922786327
-16992828 155 17823689777361899741
-17913733 40 14851883629816319824
-20505436 4 18261670386253311611
-20771845 165 18128826244285801359
-21033648 29 17202745082131218763
-21095123 145 12901551247704329602
-21298829 104 18186522112173319206
-21756936 100 18113622292181451859
-21792961 116 17275390897952814638
-23081809 10 18186793691303215898
-23522609 53 18041010522629089620
-23559900 14 17846771944900364915
-23576562 1 16701155613034668769
-255183 313 14418142828493696267
-3178227 256 15068342320315233388
-335352 9 18342731919870978717
-4073 2 18260833695831545770
-4098825 35 18339924818976682006
-4107672 100 18202001061964240470
-44555599 121 18041003977267794292
-445580 204 18334014990857620000
-445580 37 18413110563130549800
-44802255 64 17989204854490097967
-44880568 143 18131350855747547608
-4516262 110 18041269973139859743
-5265222 85 18058445589689493662
-54039377 194 11671769499797847781
-57527295 17 15984825866698239487
-5758199 1 17894348878402276074
-5911458 16 18113623378354613716
-59567204 34 18412825772703311377
-6201320 215 18269548356774780112
-636775 72 18335983147206465896
-9962374 69 12895348890338851834
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-599.31
-27.12
-2.87
-1.33
-45.3
-0.81
-0.21
-15.43
--3.79
--8.06
--0.36
-1.34
--0.27
--2.32
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-1297.104
-
-> <PUBCHEM_SHAPE_VOLUME>
-325.1
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$